ZINC00003289 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.3372 6.5224 -1.6358 C 0 0 0 0 0 0 -1.5148 6.7011 -0.3525 C 0 0 0 0 0 0 -2.4029 7.1284 0.8282 C 0 0 0 0 0 0 -0.7442 5.4184 -0.0311 C 0 0 0 0 0 0 0.6697 5.3077 -0.2315 C 0 0 0 0 0 0 1.4307 4.2369 0.0021 N 0 0 0 0 0 0 0.6790 3.1979 0.4623 N 0 0 0 0 0 0 1.1015 1.9190 0.8112 C 0 0 0 0 0 0 -0.0320 1.2447 1.1869 C 0 0 0 0 0 0 -1.1590 2.0555 1.1095 N 0 0 0 0 0 0 -0.7229 3.2308 0.6660 C 0 0 0 0 0 0 -1.4141 4.3530 0.4133 N 0 0 0 0 0 0 2.4866 1.4585 0.7334 C 0 0 0 0 0 0 3.5623 2.2612 1.1665 C 0 0 0 0 0 0 4.8817 1.7836 1.0846 C 0 0 0 0 0 0 5.1440 0.4977 0.5775 C 0 0 0 0 0 0 4.0842 -0.3366 0.1453 C 0 0 0 0 0 0 2.7648 0.1678 0.2347 C 0 0 0 0 0 0 4.3160 -1.7024 -0.3775 C 0 0 0 0 0 0 5.2909 -2.5711 0.1556 C 0 0 0 0 0 0 5.4430 -3.8561 -0.3898 C 0 0 0 0 0 0 4.6070 -4.2404 -1.4493 C 0 0 0 0 0 0 3.6553 -3.3197 -1.9144 C 0 0 0 0 0 0 3.5074 -2.0883 -1.3915 N 0 0 0 0 0 0 6.4325 0.0841 0.5067 F 0 0 0 0 0 0 -0.6585 7.8004 -0.5829 O 0 0 0 0 0 0 -3.0622 5.7147 -1.5285 H 0 0 0 0 0 0 -2.8883 7.4287 -1.8883 H 0 0 0 0 0 0 -1.6967 6.2776 -2.4837 H 0 0 0 0 0 0 -1.8212 7.2758 1.7385 H 0 0 0 0 0 0 -2.9352 8.0561 0.6148 H 0 0 0 0 0 0 -3.1561 6.3700 1.0464 H 0 0 0 0 0 0 1.2060 6.1639 -0.6307 H 0 0 0 0 0 0 -0.1222 0.2197 1.5199 H 0 0 0 0 0 0 3.3857 3.2494 1.5653 H 0 0 0 0 0 0 5.7023 2.4050 1.4102 H 0 0 0 0 0 0 1.9508 -0.4596 -0.0989 H 0 0 0 0 0 0 5.9201 -2.2541 0.9741 H 0 0 0 0 0 0 6.1874 -4.5350 -0.0001 H 0 0 0 0 0 0 4.6904 -5.2190 -1.8981 H 0 0 0 0 0 0 2.9920 -3.5796 -2.7261 H 0 0 0 0 0 0 -0.2769 8.0583 0.2426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 12 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00003289 > 0.659777 > 0.000101807 > 1 > ZINC00003289-0 $$$$ ZINC00003289 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.3369 6.4889 -1.6181 C 0 0 0 0 0 0 -1.3954 6.6750 -0.4172 C 0 0 0 0 0 0 -2.1405 7.2293 0.8081 C 0 0 0 0 0 0 -0.6872 5.3602 -0.0737 C 0 0 0 0 0 0 0.7306 5.2229 -0.1583 C 0 0 0 0 0 0 1.4483 4.1295 0.1163 N 0 0 0 0 0 0 0.6058 3.1103 0.5105 N 0 0 0 0 0 0 1.0254 1.8309 0.8513 C 0 0 0 0 0 0 -0.1496 1.1590 1.1347 C 0 0 0 0 0 0 -0.7185 3.1885 0.5952 C 0 0 0 0 0 0 -1.3980 4.2981 0.3155 N 0 0 0 0 0 0 2.4124 1.3718 0.8470 C 0 0 0 0 0 0 3.4493 2.1309 1.4274 C 0 0 0 0 0 0 4.7727 1.6568 1.4017 C 0 0 0 0 0 0 5.0770 0.4197 0.8038 C 0 0 0 0 0 0 4.0543 -0.3734 0.2261 C 0 0 0 0 0 0 2.7299 0.1267 0.2647 C 0 0 0 0 0 0 4.3244 -1.6885 -0.4042 C 0 0 0 0 0 0 5.3137 -2.5792 0.0607 C 0 0 0 0 0 0 5.5009 -3.8077 -0.5937 C 0 0 0 0 0 0 4.6811 -4.1157 -1.6899 C 0 0 0 0 0 0 3.7109 -3.1813 -2.0812 C 0 0 0 0 0 0 3.5257 -2.0048 -1.4507 N 0 0 0 0 0 0 6.3696 0.0177 0.7866 F 0 0 0 0 0 0 -0.4792 7.6812 -0.7973 O 0 0 0 0 0 0 -3.1106 5.7500 -1.4047 H 0 0 0 0 0 0 -2.8457 7.4164 -1.8840 H 0 0 0 0 0 0 -1.7948 6.1465 -2.5009 H 0 0 0 0 0 0 -1.4595 7.4097 1.6413 H 0 0 0 0 0 0 -2.6449 8.1706 0.5860 H 0 0 0 0 0 0 -2.9039 6.5325 1.1569 H 0 0 0 0 0 0 1.3112 6.0857 -0.4802 H 0 0 0 0 0 0 -0.2993 0.1279 1.4382 H 0 0 0 0 0 0 3.2424 3.0831 1.8937 H 0 0 0 0 0 0 5.5681 2.2437 1.8375 H 0 0 0 0 0 0 1.9467 -0.4665 -0.1839 H 0 0 0 0 0 0 5.9343 -2.3268 0.9080 H 0 0 0 0 0 0 6.2594 -4.5008 -0.2597 H 0 0 0 0 0 0 4.7941 -5.0486 -2.2229 H 0 0 0 0 0 0 3.0597 -3.3856 -2.9183 H 0 0 0 0 0 0 -0.9543 8.4757 -1.0048 H 0 0 0 0 0 0 -1.2343 2.0303 0.9767 N 0 3 0 0 0 0 -2.2175 1.8304 1.1099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 33 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 42 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 25 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC00003289 > 16.1397 > 9.67657e-05 > 1 > ZINC00003289-1 $$$$ ZINC00003613 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -7.1221 -2.2420 -4.1682 C 0 0 0 0 0 0 -6.9562 -3.5593 -3.7027 C 0 0 0 0 0 0 -5.7677 -3.9294 -3.0437 C 0 0 0 0 0 0 -4.7315 -2.9920 -2.8425 C 0 0 0 0 0 0 -4.9093 -1.6693 -3.3132 C 0 0 0 0 0 0 -6.0973 -1.2977 -3.9731 C 0 0 0 0 0 0 -3.5143 -3.4283 -2.1353 C 0 0 0 0 0 0 -2.4784 -2.6464 -1.7713 C 0 0 0 0 0 0 -1.3254 -3.2229 -1.0858 C 0 0 0 0 0 0 -1.0308 -4.4148 -1.1456 O 0 0 0 0 0 0 -0.5686 -2.3436 -0.3796 N 0 0 0 0 0 0 0.7127 -2.7236 0.2509 C 0 0 0 0 0 0 1.8203 -1.6930 -0.0632 C 0 0 0 0 0 0 1.2983 -0.3518 0.0868 N 0 0 0 0 0 0 -0.0312 -0.0037 0.0284 C 0 0 0 0 0 0 -0.0842 1.3512 0.1783 C 0 0 0 0 0 0 1.2773 1.7491 0.3268 C 0 0 0 0 0 0 2.1092 0.7156 0.2601 N 0 0 0 0 0 0 -1.2682 2.2287 0.1866 C 0 0 0 0 0 0 -2.3863 1.9543 -0.6349 C 0 0 0 0 0 0 -3.5156 2.7962 -0.6225 C 0 0 0 0 0 0 -3.5406 3.9280 0.2111 C 0 0 0 0 0 0 -2.4341 4.2174 1.0289 C 0 0 0 0 0 0 -1.3057 3.3741 1.0139 C 0 0 0 0 0 0 -4.6248 4.7372 0.2241 F 0 0 0 0 0 0 -0.9831 -1.0082 -0.1330 N 0 0 0 0 0 0 -8.0330 -1.9572 -4.6750 H 0 0 0 0 0 0 -7.7403 -4.2877 -3.8506 H 0 0 0 0 0 0 -5.6563 -4.9447 -2.6910 H 0 0 0 0 0 0 -4.1419 -0.9226 -3.1861 H 0 0 0 0 0 0 -6.2217 -0.2864 -4.3324 H 0 0 0 0 0 0 -3.4669 -4.4835 -1.8983 H 0 0 0 0 0 0 -2.4939 -1.5962 -2.0067 H 0 0 0 0 0 0 1.0537 -3.7144 -0.0548 H 0 0 0 0 0 0 0.5545 -2.7796 1.3287 H 0 0 0 0 0 0 2.1648 -1.8069 -1.0911 H 0 0 0 0 0 0 2.6797 -1.8268 0.5941 H 0 0 0 0 0 0 1.6830 2.7406 0.4667 H 0 0 0 0 0 0 -2.3802 1.1015 -1.2972 H 0 0 0 0 0 0 -4.3641 2.5810 -1.2551 H 0 0 0 0 0 0 -2.4553 5.0879 1.6677 H 0 0 0 0 0 0 -0.4682 3.6109 1.6540 H 0 0 0 0 0 0 -1.9753 -0.8401 -0.0439 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00003613 > 21.003 > 9.18303e-05 > 1 > ZINC00003613-2 $$$$ ZINC00017742 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -2.2379 8.1748 5.5306 C 0 0 0 0 0 0 -1.8284 7.7652 4.1312 C 0 0 0 0 0 0 -0.6338 8.2602 3.5695 C 0 0 0 0 0 0 -0.2539 7.8805 2.2678 C 0 0 0 0 0 0 -1.0664 7.0034 1.5186 C 0 0 0 0 0 0 -2.2626 6.5117 2.0809 C 0 0 0 0 0 0 -2.6428 6.8915 3.3824 C 0 0 0 0 0 0 -0.6546 6.5885 0.1176 C 0 0 0 0 0 0 0.2450 5.4486 0.1557 N 0 0 0 0 0 0 1.5847 5.4806 0.3174 C 0 0 0 0 0 0 2.1975 4.2931 0.3260 N 0 0 0 0 0 0 1.1315 3.4199 0.1661 C 0 0 0 0 0 0 -0.0439 4.0919 0.0591 C 0 0 0 0 0 0 -1.3165 3.3988 -0.1214 C 0 0 0 0 0 0 -2.3991 3.9657 -0.2452 O 0 0 0 0 0 0 -1.1733 2.0601 -0.1508 N 0 0 0 0 0 0 -2.0174 1.5320 -0.2904 H 0 0 0 0 0 0 0.0603 1.3677 -0.0256 C 0 0 0 0 0 0 1.1874 2.0221 0.1173 N 0 0 0 0 0 0 0.0737 -0.1307 -0.0796 C 0 0 0 0 0 0 -1.1054 -0.8698 0.1801 C 0 0 0 0 0 0 -1.0872 -2.2786 0.1299 C 0 0 0 0 0 0 0.1048 -2.9605 -0.1761 C 0 0 0 0 0 0 1.2828 -2.2347 -0.4296 C 0 0 0 0 0 0 1.2694 -0.8262 -0.3799 C 0 0 0 0 0 0 0.1176 -4.3123 -0.2239 F 0 0 0 0 0 0 -2.8435 9.0805 5.4949 H 0 0 0 0 0 0 -2.8216 7.3891 6.0112 H 0 0 0 0 0 0 -1.3627 8.3697 6.1510 H 0 0 0 0 0 0 -0.0040 8.9320 4.1347 H 0 0 0 0 0 0 0.6652 8.2645 1.8499 H 0 0 0 0 0 0 -2.8929 5.8391 1.5163 H 0 0 0 0 0 0 -3.5618 6.5077 3.8013 H 0 0 0 0 0 0 -0.1504 7.4178 -0.3799 H 0 0 0 0 0 0 -1.5294 6.3526 -0.4881 H 0 0 0 0 0 0 2.1304 6.4057 0.4336 H 0 0 0 0 0 0 -2.0312 -0.3749 0.4323 H 0 0 0 0 0 0 -1.9860 -2.8435 0.3299 H 0 0 0 0 0 0 2.1968 -2.7619 -0.6606 H 0 0 0 0 0 0 2.1849 -0.2852 -0.5762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00017742 > -5.79591 > 0.000104739 > 1 > ZINC00017742-3 $$$$ ZINC00017742 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.9831 10.1686 4.8417 C 0 0 0 0 0 0 -1.1509 9.0333 3.8523 C 0 0 0 0 0 0 -0.3338 8.9681 2.7055 C 0 0 0 0 0 0 -0.4997 7.9221 1.7778 C 0 0 0 0 0 0 -1.4840 6.9351 1.9933 C 0 0 0 0 0 0 -2.3064 7.0046 3.1371 C 0 0 0 0 0 0 -2.1396 8.0510 4.0641 C 0 0 0 0 0 0 -1.6352 5.7839 1.0153 C 0 0 0 0 0 0 -0.7897 4.6253 1.3665 N 0 0 0 0 0 0 0.0434 4.5728 2.4336 C 0 0 0 0 0 0 0.1943 2.6497 1.3558 C 0 0 0 0 0 0 -0.6922 3.4320 0.7040 C 0 0 0 0 0 0 -1.3618 2.9195 -0.5255 C 0 0 0 0 0 0 -2.1693 3.5786 -1.1692 O 0 0 0 0 0 0 -0.9842 1.6695 -0.8492 N 0 0 0 0 0 0 -1.3983 1.2945 -1.6887 H 0 0 0 0 0 0 -0.0564 0.8820 -0.1245 C 0 0 0 0 0 0 0.5342 1.3547 0.9479 N 0 0 0 0 0 0 0.2678 -0.4983 -0.6054 C 0 0 0 0 0 0 -0.6792 -1.2360 -1.3562 C 0 0 0 0 0 0 -0.3713 -2.5365 -1.8050 C 0 0 0 0 0 0 0.8779 -3.1112 -1.5078 C 0 0 0 0 0 0 1.8220 -2.3870 -0.7575 C 0 0 0 0 0 0 1.5197 -1.0868 -0.3049 C 0 0 0 0 0 0 1.1692 -4.3580 -1.9401 F 0 0 0 0 0 0 -1.2562 9.8544 5.8495 H 0 0 0 0 0 0 0.0497 10.5174 4.8672 H 0 0 0 0 0 0 -1.6202 11.0081 4.5614 H 0 0 0 0 0 0 0.4153 9.7277 2.5287 H 0 0 0 0 0 0 0.1289 7.8876 0.8991 H 0 0 0 0 0 0 -3.0727 6.2615 3.3079 H 0 0 0 0 0 0 -2.7807 8.1045 4.9332 H 0 0 0 0 0 0 -1.3712 6.1104 0.0075 H 0 0 0 0 0 0 -2.6755 5.4542 0.9824 H 0 0 0 0 0 0 0.1957 5.3613 3.1590 H 0 0 0 0 0 0 -1.6548 -0.8349 -1.5888 H 0 0 0 0 0 0 -1.0917 -3.1052 -2.3762 H 0 0 0 0 0 0 2.7784 -2.8375 -0.5323 H 0 0 0 0 0 0 2.2640 -0.5523 0.2683 H 0 0 0 0 0 0 0.6474 3.3638 2.4302 N 0 3 0 0 0 0 1.3233 3.0432 3.1148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 40 2 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00017742 > 23.4893 > 0.000130392 > 1 > ZINC00017742-4 $$$$ ZINC00017742 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -2.3198 8.3094 5.4920 C 0 0 0 0 0 0 -1.8679 7.8555 4.1195 C 0 0 0 0 0 0 -0.7830 8.4929 3.4839 C 0 0 0 0 0 0 -0.3645 8.0716 2.2069 C 0 0 0 0 0 0 -1.0295 7.0106 1.5566 C 0 0 0 0 0 0 -2.1167 6.3761 2.1927 C 0 0 0 0 0 0 -2.5347 6.7972 3.4695 C 0 0 0 0 0 0 -0.5743 6.5493 0.1842 C 0 0 0 0 0 0 0.3026 5.3954 0.2910 N 0 0 0 0 0 0 1.6139 5.4156 0.6085 C 0 0 0 0 0 0 2.2192 4.2249 0.6507 N 0 0 0 0 0 0 1.1769 3.3665 0.3398 C 0 0 0 0 0 0 0.0246 4.0415 0.1224 C 0 0 0 0 0 0 -1.2346 3.3398 -0.2177 C 0 0 0 0 0 0 -2.2712 3.9721 -0.4088 O 0 0 0 0 0 0 -1.1463 1.9358 -0.2988 N 0 0 0 0 0 0 2.0323 1.5196 0.4479 H 0 0 0 0 0 0 -0.0117 1.3062 -0.0929 C 0 0 0 0 0 0 1.1649 1.9852 0.2340 N 0 0 0 0 0 0 0.0198 -0.1826 -0.1740 C 0 0 0 0 0 0 -1.0813 -0.9434 0.2784 C 0 0 0 0 0 0 -1.0474 -2.3506 0.2072 C 0 0 0 0 0 0 0.0841 -3.0025 -0.3177 C 0 0 0 0 0 0 1.1822 -2.2489 -0.7739 C 0 0 0 0 0 0 1.1522 -0.8413 -0.7036 C 0 0 0 0 0 0 0.1167 -4.3535 -0.3856 F 0 0 0 0 0 0 -3.0816 9.0837 5.3998 H 0 0 0 0 0 0 -2.7412 7.4778 6.0575 H 0 0 0 0 0 0 -1.4843 8.7145 6.0636 H 0 0 0 0 0 0 -0.2679 9.3071 3.9730 H 0 0 0 0 0 0 0.4694 8.5681 1.7325 H 0 0 0 0 0 0 -2.6339 5.5617 1.7059 H 0 0 0 0 0 0 -3.3691 6.3029 3.9461 H 0 0 0 0 0 0 -0.0342 7.3518 -0.3196 H 0 0 0 0 0 0 -1.4326 6.3197 -0.4454 H 0 0 0 0 0 0 2.1425 6.3346 0.8168 H 0 0 0 0 0 0 -1.9541 -0.4483 0.6805 H 0 0 0 0 0 0 -1.8888 -2.9326 0.5528 H 0 0 0 0 0 0 2.0439 -2.7562 -1.1816 H 0 0 0 0 0 0 1.9949 -0.2752 -1.0719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00017742 > -14.3456 > 0.000147147 > 1 > ZINC00017742-5 $$$$ ZINC00017742 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.9831 10.1686 4.8417 C 0 0 0 0 0 0 -1.1509 9.0333 3.8523 C 0 0 0 0 0 0 -0.3338 8.9681 2.7055 C 0 0 0 0 0 0 -0.4997 7.9221 1.7778 C 0 0 0 0 0 0 -1.4840 6.9351 1.9933 C 0 0 0 0 0 0 -2.3064 7.0046 3.1371 C 0 0 0 0 0 0 -2.1396 8.0510 4.0641 C 0 0 0 0 0 0 -1.6352 5.7839 1.0153 C 0 0 0 0 0 0 -0.7897 4.6253 1.3665 N 0 0 0 0 0 0 0.0434 4.5728 2.4336 C 0 0 0 0 0 0 0.1943 2.6497 1.3558 C 0 0 0 0 0 0 -0.6922 3.4320 0.7040 C 0 0 0 0 0 0 -1.3618 2.9195 -0.5255 C 0 0 0 0 0 0 -2.1693 3.5786 -1.1692 O 0 0 0 0 0 0 -0.9842 1.6695 -0.8492 N 0 0 0 0 0 0 -1.3983 1.2945 -1.6887 H 0 0 0 0 0 0 -0.0564 0.8820 -0.1245 C 0 0 0 0 0 0 0.5342 1.3547 0.9479 N 0 0 0 0 0 0 0.2678 -0.4983 -0.6054 C 0 0 0 0 0 0 -0.6792 -1.2360 -1.3562 C 0 0 0 0 0 0 -0.3713 -2.5365 -1.8050 C 0 0 0 0 0 0 0.8779 -3.1112 -1.5078 C 0 0 0 0 0 0 1.8220 -2.3870 -0.7575 C 0 0 0 0 0 0 1.5197 -1.0868 -0.3049 C 0 0 0 0 0 0 1.1692 -4.3580 -1.9401 F 0 0 0 0 0 0 -1.2562 9.8544 5.8495 H 0 0 0 0 0 0 0.0497 10.5174 4.8672 H 0 0 0 0 0 0 -1.6202 11.0081 4.5614 H 0 0 0 0 0 0 0.4153 9.7277 2.5287 H 0 0 0 0 0 0 0.1289 7.8876 0.8991 H 0 0 0 0 0 0 -3.0727 6.2615 3.3079 H 0 0 0 0 0 0 -2.7807 8.1045 4.9332 H 0 0 0 0 0 0 -1.3712 6.1104 0.0075 H 0 0 0 0 0 0 -2.6755 5.4542 0.9824 H 0 0 0 0 0 0 0.1957 5.3613 3.1590 H 0 0 0 0 0 0 -1.6548 -0.8349 -1.5888 H 0 0 0 0 0 0 -1.0917 -3.1052 -2.3762 H 0 0 0 0 0 0 2.7784 -2.8375 -0.5323 H 0 0 0 0 0 0 2.2640 -0.5523 0.2683 H 0 0 0 0 0 0 0.6474 3.3638 2.4302 N 0 3 0 0 0 0 1.3233 3.0432 3.1148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 40 2 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00017742 > 23.4893 > 0.000130392 > 1 > ZINC00017742-6 $$$$ ZINC00017742 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.9858 10.1890 4.8162 C 0 0 0 0 0 0 -1.1597 9.0423 3.8409 C 0 0 0 0 0 0 -0.3781 8.9859 2.6692 C 0 0 0 0 0 0 -0.5509 7.9299 1.7543 C 0 0 0 0 0 0 -1.5066 6.9239 2.0078 C 0 0 0 0 0 0 -2.2940 6.9846 3.1766 C 0 0 0 0 0 0 -2.1202 8.0412 4.0907 C 0 0 0 0 0 0 -1.6633 5.7622 1.0435 C 0 0 0 0 0 0 -0.7694 4.6313 1.3658 N 0 0 0 0 0 0 0.0898 4.6063 2.4167 C 0 0 0 0 0 0 0.2749 2.7106 1.3308 C 0 0 0 0 0 0 -0.6460 3.4419 0.6958 C 0 0 0 0 0 0 -1.3236 2.8891 -0.5150 C 0 0 0 0 0 0 -2.1729 3.5622 -1.0932 O 0 0 0 0 0 0 -0.9282 1.6015 -0.9067 N 0 0 0 0 0 0 1.2545 0.8155 1.2844 H 0 0 0 0 0 0 -0.0145 0.8620 -0.3146 C 0 0 0 0 0 0 0.5862 1.4192 0.8264 N 0 0 0 0 0 0 0.3307 -0.5062 -0.7936 C 0 0 0 0 0 0 -0.6643 -1.3293 -1.3678 C 0 0 0 0 0 0 -0.3389 -2.6263 -1.8137 C 0 0 0 0 0 0 0.9789 -3.1048 -1.6912 C 0 0 0 0 0 0 1.9742 -2.2863 -1.1249 C 0 0 0 0 0 0 1.6543 -0.9885 -0.6762 C 0 0 0 0 0 0 1.2902 -4.3491 -2.1176 F 0 0 0 0 0 0 -1.6495 11.0123 4.5500 H 0 0 0 0 0 0 -1.2203 9.8773 5.8345 H 0 0 0 0 0 0 0.0394 10.5605 4.8066 H 0 0 0 0 0 0 0.3480 9.7604 2.4633 H 0 0 0 0 0 0 0.0498 7.9031 0.8560 H 0 0 0 0 0 0 -3.0397 6.2279 3.3768 H 0 0 0 0 0 0 -2.7352 8.0886 4.9789 H 0 0 0 0 0 0 -1.4497 6.0918 0.0248 H 0 0 0 0 0 0 -2.6938 5.4019 1.0558 H 0 0 0 0 0 0 0.2276 5.4000 3.1394 H 0 0 0 0 0 0 -1.6807 -0.9752 -1.4720 H 0 0 0 0 0 0 -1.0964 -3.2594 -2.2537 H 0 0 0 0 0 0 2.9843 -2.6623 -1.0442 H 0 0 0 0 0 0 2.4387 -0.3733 -0.2613 H 0 0 0 0 0 0 0.7386 3.4197 2.4015 N 0 3 0 0 0 0 1.4388 3.1290 3.0737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 40 2 0 0 0 11 40 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00017742 > 28.0011 > 0.000136422 > 1 > ZINC00017742-7 $$$$ ZINC00033020 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.6744 1.8333 0.8206 C 0 0 0 0 0 0 1.3050 2.3605 0.4201 C 0 0 0 0 0 0 0.1876 1.5171 0.1947 C 0 0 0 0 0 0 -1.0473 2.1308 -0.1617 C 0 0 0 0 0 0 -1.0968 3.5405 -0.3049 C 0 0 0 0 0 0 0.0871 4.2698 -0.0733 C 0 0 0 0 0 0 1.2537 3.6990 0.2784 N 0 0 0 0 0 0 0.1737 6.0361 -0.2207 S 0 0 0 0 0 0 1.8641 6.5233 0.2245 C 0 0 0 0 0 0 -2.3380 4.2143 -0.6774 C 0 0 0 0 0 0 -3.3253 4.7412 -0.9727 N 0 0 0 0 0 0 -2.2560 1.3299 -0.3573 C 0 0 0 0 0 0 -3.2127 0.8644 0.5009 C 0 0 0 0 0 0 -4.1342 0.1262 -0.2928 C 0 0 0 0 0 0 -3.6688 0.1953 -1.5755 C 0 0 0 0 0 0 -2.5157 0.9179 -1.6304 O 0 0 0 0 0 0 0.3040 0.0245 0.3795 C 0 0 0 0 0 0 0.7623 -0.4268 1.4259 O 0 0 0 0 0 0 -0.0847 -0.7173 -0.6730 N 0 0 0 0 0 0 -0.1383 -2.1305 -0.8086 C 0 0 0 0 0 0 -0.9774 -2.6476 -1.8192 C 0 0 0 0 0 0 -1.0738 -4.0368 -2.0281 C 0 0 0 0 0 0 -0.3244 -4.9228 -1.2320 C 0 0 0 0 0 0 0.5241 -4.4166 -0.2296 C 0 0 0 0 0 0 0.6218 -3.0274 -0.0189 C 0 0 0 0 0 0 2.9982 1.0373 0.1501 H 0 0 0 0 0 0 3.4292 2.6200 0.7893 H 0 0 0 0 0 0 2.6461 1.4403 1.8372 H 0 0 0 0 0 0 2.5829 6.0576 -0.4498 H 0 0 0 0 0 0 1.9757 7.6050 0.1593 H 0 0 0 0 0 0 2.0922 6.2103 1.2435 H 0 0 0 0 0 0 -3.2423 1.0361 1.5673 H 0 0 0 0 0 0 -5.0275 -0.3876 0.0331 H 0 0 0 0 0 0 -4.0192 -0.1936 -2.5214 H 0 0 0 0 0 0 -0.4866 -0.1984 -1.4379 H 0 0 0 0 0 0 -1.5614 -1.9832 -2.4393 H 0 0 0 0 0 0 -1.7232 -4.4237 -2.7999 H 0 0 0 0 0 0 -0.3974 -5.9893 -1.3911 H 0 0 0 0 0 0 1.1047 -5.0938 0.3799 H 0 0 0 0 0 0 1.2919 -2.6749 0.7508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 3 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00033020 > -17.435 > 0.000146569 > 1 > ZINC00033020-8 $$$$ ZINC00034428 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -9.1627 6.3062 0.1486 C 0 0 0 0 0 0 -9.1107 5.3508 -0.8851 C 0 0 0 0 0 0 -8.1207 4.3485 -0.8699 C 0 0 0 0 0 0 -7.1810 4.2987 0.1803 C 0 0 0 0 0 0 -7.2339 5.2581 1.2129 C 0 0 0 0 0 0 -8.2240 6.2600 1.1976 C 0 0 0 0 0 0 -6.1090 3.2284 0.1968 C 0 0 0 0 0 0 -4.7770 3.7816 0.0572 N 0 0 0 0 0 0 -3.6004 3.0906 0.0580 C 0 0 0 0 0 0 -3.6514 1.7826 0.2469 N 0 0 0 0 0 0 -2.4774 1.1221 0.2458 C 0 0 0 0 0 0 -1.2559 1.7871 0.0555 C 0 0 0 0 0 0 -1.3394 3.1763 -0.1408 C 0 0 0 0 0 0 -2.5186 3.8249 -0.1355 N 0 0 0 0 0 0 -0.1026 4.0261 -0.3683 C 0 0 0 0 0 0 1.0771 3.1912 -0.9020 C 0 0 2 0 0 0 0.7983 2.8646 -1.9057 H 0 0 0 0 0 0 1.3017 1.9099 -0.0742 C 0 0 0 0 0 0 0.0349 1.0603 0.0501 C 0 0 0 0 0 0 0.1322 -0.1586 0.1598 O 0 0 0 0 0 0 2.3491 4.0194 -1.0291 C 0 0 0 0 0 0 3.0016 4.5152 0.1221 C 0 0 0 0 0 0 4.1770 5.2818 -0.0031 C 0 0 0 0 0 0 4.7074 5.5577 -1.2767 C 0 0 0 0 0 0 4.0620 5.0670 -2.4266 C 0 0 0 0 0 0 2.8864 4.3001 -2.3046 C 0 0 0 0 0 0 5.8363 6.2943 -1.3954 F 0 0 0 0 0 0 -9.9224 7.0743 0.1367 H 0 0 0 0 0 0 -9.8301 5.3867 -1.6903 H 0 0 0 0 0 0 -8.0842 3.6203 -1.6673 H 0 0 0 0 0 0 -6.5145 5.2236 2.0187 H 0 0 0 0 0 0 -8.2634 6.9925 1.9909 H 0 0 0 0 0 0 -6.2796 2.5080 -0.6042 H 0 0 0 0 0 0 -6.1686 2.6742 1.1346 H 0 0 0 0 0 0 -4.6939 4.7687 -0.1184 H 0 0 0 0 0 0 -2.5250 0.0539 0.4006 H 0 0 0 0 0 0 0.1549 4.4945 0.5818 H 0 0 0 0 0 0 -0.3354 4.8343 -1.0633 H 0 0 0 0 0 0 1.6425 2.1543 0.9315 H 0 0 0 0 0 0 2.0835 1.3026 -0.5317 H 0 0 0 0 0 0 2.6084 4.3135 1.1078 H 0 0 0 0 0 0 4.6769 5.6612 0.8759 H 0 0 0 0 0 0 4.4737 5.2819 -3.4017 H 0 0 0 0 0 0 2.4043 3.9316 -3.1988 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00034428 > 16_R_21_18_15_17 > -113.921 > 8.03328e-05 > 1 > 16_R_21_18_15_17 > 16_R_21_18_15_17 > ZINC00034428-9 $$$$ ZINC00034429 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.4545 -8.1624 4.6905 C 0 0 0 0 0 0 1.1859 -7.7953 3.5442 C 0 0 0 0 0 0 1.6519 -6.4739 3.3995 C 0 0 0 0 0 0 1.3892 -5.5165 4.4015 C 0 0 0 0 0 0 0.6548 -5.8861 5.5471 C 0 0 0 0 0 0 0.1888 -7.2077 5.6915 C 0 0 0 0 0 0 1.8851 -4.0945 4.2371 C 0 0 0 0 0 0 1.2629 -3.4210 3.1149 N 0 0 0 0 0 0 1.5081 -2.1489 2.6866 C 0 0 0 0 0 0 2.4371 -1.4516 3.3189 N 0 0 0 0 0 0 2.6630 -0.1992 2.8771 C 0 0 0 0 0 0 1.9500 0.3426 1.7962 C 0 0 0 0 0 0 0.9858 -0.4991 1.2154 C 0 0 0 0 0 0 0.7709 -1.7493 1.6650 N 0 0 0 0 0 0 0.1320 -0.0464 0.0451 C 0 0 0 0 0 0 0.0364 1.4890 -0.0355 C 0 0 1 0 0 0 -0.5306 1.8120 0.8398 H 0 0 0 0 0 0 1.4197 2.1622 0.0696 C 0 0 0 0 0 0 2.1955 1.7212 1.3129 C 0 0 0 0 0 0 2.9884 2.4975 1.8382 O 0 0 0 0 0 0 -0.7297 1.9478 -1.2695 C 0 0 0 0 0 0 -0.1970 1.7446 -2.5625 C 0 0 0 0 0 0 -0.9119 2.1702 -3.6995 C 0 0 0 0 0 0 -2.1613 2.8003 -3.5527 C 0 0 0 0 0 0 -2.6969 3.0050 -2.2679 C 0 0 0 0 0 0 -1.9844 2.5805 -1.1289 C 0 0 0 0 0 0 -2.8468 3.2083 -4.6457 F 0 0 0 0 0 0 0.0972 -9.1759 4.8019 H 0 0 0 0 0 0 1.3903 -8.5272 2.7761 H 0 0 0 0 0 0 2.2134 -6.1937 2.5196 H 0 0 0 0 0 0 0.4451 -5.1576 6.3170 H 0 0 0 0 0 0 -0.3732 -7.4889 6.5703 H 0 0 0 0 0 0 2.9662 -4.1052 4.0918 H 0 0 0 0 0 0 1.6966 -3.5195 5.1447 H 0 0 0 0 0 0 0.5295 -3.9042 2.6246 H 0 0 0 0 0 0 3.4231 0.3657 3.3972 H 0 0 0 0 0 0 -0.8653 -0.4809 0.1289 H 0 0 0 0 0 0 0.5757 -0.4536 -0.8636 H 0 0 0 0 0 0 2.0282 1.9336 -0.8050 H 0 0 0 0 0 0 1.3056 3.2464 0.0980 H 0 0 0 0 0 0 0.7606 1.2624 -2.6940 H 0 0 0 0 0 0 -0.5058 2.0158 -4.6883 H 0 0 0 0 0 0 -3.6564 3.4892 -2.1613 H 0 0 0 0 0 0 -2.4113 2.7461 -0.1501 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00034429 > 16_S_21_18_15_17 > -113.921 > 9.80904e-05 > 1 > 16_S_21_18_15_17 > 16_S_21_18_15_17 > ZINC00034429-10 $$$$ ZINC00038066 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.8525 -5.8903 0.3021 C 0 0 0 0 0 0 2.4784 -4.4268 0.1917 C 0 0 0 0 0 0 1.3262 -3.9403 0.8424 C 0 0 0 0 0 0 0.9749 -2.5804 0.7352 C 0 0 0 0 0 0 1.7756 -1.6943 -0.0178 C 0 0 0 0 0 0 2.9212 -2.1884 -0.6796 C 0 0 0 0 0 0 3.2727 -3.5483 -0.5734 C 0 0 0 0 0 0 1.4141 -0.3275 -0.1210 N 0 0 0 0 0 0 2.2035 0.8104 -0.0004 C 0 0 0 0 0 0 1.3805 1.8825 -0.1904 C 0 0 0 0 0 0 0.0863 1.3273 -0.4201 C 0 0 0 0 0 0 0.1195 -0.0008 -0.3520 N 0 0 0 0 0 0 -1.1127 2.1575 -0.7202 C 0 0 0 0 0 0 -1.0999 3.3595 -0.9834 O 0 0 0 0 0 0 -2.4406 1.4113 -0.7325 C 0 0 0 0 0 0 1.7452 3.2894 -0.1462 C 0 0 0 0 0 0 1.4333 4.1095 0.8661 N 0 0 0 0 0 0 1.9021 5.3898 0.5937 C 0 0 0 0 0 0 1.7565 6.5312 1.4104 C 0 0 0 0 0 0 2.2877 7.7788 1.0278 C 0 0 0 0 0 0 2.9840 7.9047 -0.1896 C 0 0 0 0 0 0 3.1478 6.7833 -1.0250 C 0 0 0 0 0 0 2.6123 5.5421 -0.6335 C 0 0 0 0 0 0 2.6718 3.9970 -1.4754 S 0 0 0 0 0 0 3.5614 0.7302 0.2895 N 0 0 0 0 0 0 2.3735 -6.4616 -0.4934 H 0 0 0 0 0 0 3.9314 -6.0249 0.2204 H 0 0 0 0 0 0 2.5345 -6.3022 1.2603 H 0 0 0 0 0 0 0.7041 -4.6060 1.4232 H 0 0 0 0 0 0 0.0891 -2.2120 1.2321 H 0 0 0 0 0 0 3.5260 -1.5263 -1.2819 H 0 0 0 0 0 0 4.1498 -3.9141 -1.0876 H 0 0 0 0 0 0 -2.4377 0.6612 -1.5227 H 0 0 0 0 0 0 -2.5939 0.9095 0.2223 H 0 0 0 0 0 0 -3.2652 2.1021 -0.9042 H 0 0 0 0 0 0 1.2211 6.4305 2.3414 H 0 0 0 0 0 0 2.1594 8.6394 1.6693 H 0 0 0 0 0 0 3.3897 8.8641 -0.4825 H 0 0 0 0 0 0 3.6771 6.8674 -1.9626 H 0 0 0 0 0 0 3.9954 -0.1484 0.5334 H 0 0 0 0 0 0 4.1238 1.5468 0.4785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00038066 > 19.1914 > 7.49056e-05 > 1 > ZINC00038066-11 $$$$ ZINC00044408 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.0386 -1.4009 0.0054 C 0 0 0 0 0 0 2.2175 0.0270 -0.4748 C 0 0 0 0 0 0 1.3017 0.9805 -0.6915 C 0 0 0 0 0 0 1.9852 2.2135 -1.0230 C 0 0 0 0 0 0 1.4728 3.3151 -1.2268 O 0 0 0 0 0 0 3.3025 1.9034 -1.0244 N 0 0 0 0 0 0 3.4667 0.5512 -0.6898 N 0 0 0 0 0 0 4.4518 -0.1284 -1.5273 C 0 0 0 0 0 0 4.3940 2.8182 -1.0962 C 0 0 0 0 0 0 5.5002 2.6716 -0.2279 C 0 0 0 0 0 0 6.5907 3.5598 -0.3054 C 0 0 0 0 0 0 6.5858 4.6007 -1.2533 C 0 0 0 0 0 0 5.4893 4.7531 -2.1231 C 0 0 0 0 0 0 4.3986 3.8653 -2.0463 C 0 0 0 0 0 0 -0.0868 0.9215 -0.5555 N 0 0 0 0 0 0 -0.9695 0.1411 -1.2281 C 0 0 0 0 0 0 -0.5865 -0.9170 -2.4680 S 0 0 0 0 0 0 -2.2177 0.4236 -0.7694 N 0 0 0 0 0 0 -3.4570 -0.1680 -1.1337 C 0 0 0 0 0 0 -4.5415 0.6834 -1.4327 C 0 0 0 0 0 0 -5.8043 0.1425 -1.7445 C 0 0 0 0 0 0 -5.9944 -1.2527 -1.7423 C 0 0 0 0 0 0 -4.9220 -2.1069 -1.4215 C 0 0 0 0 0 0 -3.6593 -1.5672 -1.1090 C 0 0 0 0 0 0 1.2512 -1.4517 0.7575 H 0 0 0 0 0 0 1.7626 -2.0522 -0.8235 H 0 0 0 0 0 0 2.9565 -1.7850 0.4505 H 0 0 0 0 0 0 5.4589 0.0218 -1.1389 H 0 0 0 0 0 0 4.2679 -1.2026 -1.5595 H 0 0 0 0 0 0 4.4211 0.2408 -2.5537 H 0 0 0 0 0 0 5.5116 1.8815 0.5088 H 0 0 0 0 0 0 7.4300 3.4439 0.3650 H 0 0 0 0 0 0 7.4214 5.2837 -1.3120 H 0 0 0 0 0 0 5.4822 5.5523 -2.8501 H 0 0 0 0 0 0 3.5640 3.9937 -2.7213 H 0 0 0 0 0 0 -0.4591 1.6939 -0.0286 H 0 0 0 0 0 0 -2.3028 1.2050 -0.1418 H 0 0 0 0 0 0 -4.4101 1.7556 -1.4388 H 0 0 0 0 0 0 -6.6276 0.7986 -1.9869 H 0 0 0 0 0 0 -6.9624 -1.6679 -1.9841 H 0 0 0 0 0 0 -5.0656 -3.1775 -1.4144 H 0 0 0 0 0 0 -2.8472 -2.2337 -0.8559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00044408 > 37.6437 > 8.88122e-05 > 1 > ZINC00044408-12 $$$$ ZINC00046988 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.8879 7.7641 0.1712 C 0 0 0 0 0 0 1.6656 6.2661 0.1441 C 0 0 0 0 0 0 2.7538 5.3899 -0.0277 C 0 0 0 0 0 0 2.5439 3.9974 -0.0553 C 0 0 0 0 0 0 1.2470 3.4477 0.0861 C 0 0 0 0 0 0 0.1655 4.3452 0.2556 C 0 0 0 0 0 0 0.3683 5.7385 0.2841 C 0 0 0 0 0 0 1.0209 1.9842 0.0580 C 0 0 0 0 0 0 -0.1985 1.4598 0.1861 N 0 0 0 0 0 0 -0.1034 0.1094 0.1235 N 0 0 0 0 0 0 -1.0140 -0.9261 0.1953 C 0 0 0 0 0 0 -0.2659 -2.0749 0.0615 C 0 0 0 0 0 0 1.0942 -1.7623 -0.0932 N 0 0 0 0 0 0 1.1415 -0.4589 -0.0493 C 0 0 0 0 0 0 2.3450 0.8177 -0.1472 S 0 0 0 0 0 0 -0.7166 -3.4768 0.0639 C 0 0 0 0 0 0 -2.0912 -3.7814 0.1486 C 0 0 0 0 0 0 -2.5345 -5.1188 0.1487 C 0 0 0 0 0 0 -1.6078 -6.1799 0.0737 C 0 0 0 0 0 0 -0.2280 -5.8780 -0.0219 C 0 0 0 0 0 0 0.2082 -4.5383 -0.0228 C 0 0 0 0 0 0 -2.1290 -7.5027 0.0612 N 0 0 0 0 0 0 -1.5053 -8.6624 0.3323 C 0 0 0 0 0 0 -0.3305 -8.7639 0.6723 O 0 0 0 0 0 0 -2.3588 -9.9180 0.2186 C 0 0 0 0 0 0 1.8164 8.1731 -0.8369 H 0 0 0 0 0 0 1.1429 8.2573 0.7962 H 0 0 0 0 0 0 2.8735 8.0047 0.5709 H 0 0 0 0 0 0 3.7551 5.7804 -0.1397 H 0 0 0 0 0 0 3.4016 3.3556 -0.1881 H 0 0 0 0 0 0 -0.8401 3.9657 0.3661 H 0 0 0 0 0 0 -0.4781 6.3976 0.4136 H 0 0 0 0 0 0 -2.0680 -0.7340 0.3322 H 0 0 0 0 0 0 -2.8126 -2.9823 0.2114 H 0 0 0 0 0 0 -3.5941 -5.3168 0.2145 H 0 0 0 0 0 0 0.5184 -6.6539 -0.1028 H 0 0 0 0 0 0 1.2636 -4.3215 -0.0930 H 0 0 0 0 0 0 -3.1136 -7.5840 -0.1340 H 0 0 0 0 0 0 -2.7688 -10.0151 -0.7866 H 0 0 0 0 0 0 -1.7573 -10.8040 0.4255 H 0 0 0 0 0 0 -3.1788 -9.8909 0.9359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00046988 > 5.00878 > 0.000141604 > 1 > ZINC00046988-13 $$$$ ZINC00046988 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.8314 7.7519 0.0958 C 0 0 0 0 0 0 1.6324 6.2498 0.1038 C 0 0 0 0 0 0 2.7368 5.3885 0.2399 C 0 0 0 0 0 0 2.5499 3.9927 0.2442 C 0 0 0 0 0 0 1.2592 3.4253 0.1117 C 0 0 0 0 0 0 0.1609 4.3086 -0.0262 C 0 0 0 0 0 0 0.3422 5.7049 -0.0312 C 0 0 0 0 0 0 1.0568 1.9586 0.1156 C 0 0 0 0 0 0 -0.1711 1.4146 0.0131 N 0 0 0 0 0 0 -0.0007 0.0788 0.0482 N 0 0 0 0 0 0 -0.9399 -0.9106 -0.0184 C 0 0 0 0 0 0 -0.1920 -2.0893 0.0640 C 0 0 0 0 0 0 1.2166 -0.4557 0.1646 C 0 0 0 0 0 0 2.4308 0.7962 0.2575 S 0 0 0 0 0 0 -0.6990 -3.4723 0.0515 C 0 0 0 0 0 0 -1.9850 -3.7797 0.5505 C 0 0 0 0 0 0 -2.4598 -5.1062 0.5619 C 0 0 0 0 0 0 -1.6541 -6.1585 0.0822 C 0 0 0 0 0 0 -0.3782 -5.8536 -0.4450 C 0 0 0 0 0 0 0.0928 -4.5278 -0.4534 C 0 0 0 0 0 0 -2.1836 -7.4770 0.1199 N 0 0 0 0 0 0 -1.5117 -8.6404 0.1736 C 0 0 0 0 0 0 -0.2878 -8.7313 0.2160 O 0 0 0 0 0 0 -2.3595 -9.9043 0.2053 C 0 0 0 0 0 0 1.9914 8.1063 -0.9228 H 0 0 0 0 0 0 0.9592 8.2641 0.5034 H 0 0 0 0 0 0 2.6961 8.0355 0.6968 H 0 0 0 0 0 0 3.7328 5.7972 0.3411 H 0 0 0 0 0 0 3.4252 3.3705 0.3521 H 0 0 0 0 0 0 -0.8433 3.9243 -0.1317 H 0 0 0 0 0 0 -0.5138 6.3564 -0.1398 H 0 0 0 0 0 0 -2.0030 -0.7224 -0.1186 H 0 0 0 0 0 0 -2.6215 -3.0032 0.9492 H 0 0 0 0 0 0 -3.4435 -5.3118 0.9608 H 0 0 0 0 0 0 0.2551 -6.6294 -0.8525 H 0 0 0 0 0 0 1.0720 -4.3426 -0.8689 H 0 0 0 0 0 0 -3.1866 -7.5565 0.1795 H 0 0 0 0 0 0 -3.0050 -9.9586 -0.6713 H 0 0 0 0 0 0 -1.7209 -10.7886 0.2090 H 0 0 0 0 0 0 -2.9774 -9.9309 1.1027 H 0 0 0 0 0 0 1.1603 -1.7847 0.1808 N 0 3 0 0 0 0 1.9271 -2.4380 0.2793 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 15 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 41 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC00046988 > 42.5177 > 8.72498e-05 > 1 > ZINC00046988-14 $$$$ ZINC00049734 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.6052 -5.5587 0.1036 C 0 0 0 0 0 0 -2.9690 -4.2997 0.6496 O 0 0 0 0 0 0 -2.1157 -3.6981 1.5525 C 0 0 0 0 0 0 -0.7853 -4.1449 1.7625 C 0 0 0 0 0 0 0.0641 -3.4831 2.6685 C 0 0 0 0 0 0 -0.4000 -2.3641 3.3799 C 0 0 0 0 0 0 -1.7157 -1.9088 3.1816 C 0 0 0 0 0 0 -2.5784 -2.5639 2.2717 C 0 0 0 0 0 0 -3.9836 -2.0551 2.1086 C 0 0 0 0 0 0 -4.9530 -2.8045 2.2148 O 0 0 0 0 0 0 -4.0513 -0.7413 1.8320 N 0 0 0 0 0 0 -5.1944 0.0772 1.6280 C 0 0 0 0 0 0 -5.0089 1.2935 0.9379 C 0 0 0 0 0 0 -6.0945 2.1627 0.7137 C 0 0 0 0 0 0 -7.3881 1.8297 1.1776 C 0 0 0 0 0 0 -7.5666 0.6269 1.8949 C 0 0 0 0 0 0 -6.4826 -0.2445 2.1177 C 0 0 0 0 0 0 -8.5558 2.7349 0.9658 C 0 0 0 0 0 0 -9.4255 2.8601 1.8281 O 0 0 0 0 0 0 -8.6376 3.4877 -0.3223 C 0 0 0 0 0 0 -9.2386 4.7676 -0.3379 C 0 0 0 0 0 0 -9.3422 5.4956 -1.5405 C 0 0 0 0 0 0 -8.8552 4.9470 -2.7410 C 0 0 0 0 0 0 -8.2696 3.6676 -2.7404 C 0 0 0 0 0 0 -8.1651 2.9379 -1.5389 C 0 0 0 0 0 0 -8.9533 5.6464 -3.8951 F 0 0 0 0 0 0 -2.3879 -6.2872 0.8860 H 0 0 0 0 0 0 -3.4365 -5.9467 -0.4851 H 0 0 0 0 0 0 -1.7449 -5.4706 -0.5608 H 0 0 0 0 0 0 -0.3859 -4.9952 1.2319 H 0 0 0 0 0 0 1.0736 -3.8377 2.8182 H 0 0 0 0 0 0 0.2496 -1.8613 4.0824 H 0 0 0 0 0 0 -2.0696 -1.0606 3.7504 H 0 0 0 0 0 0 -3.1553 -0.3072 1.6849 H 0 0 0 0 0 0 -4.0319 1.5704 0.5688 H 0 0 0 0 0 0 -5.9250 3.0913 0.1869 H 0 0 0 0 0 0 -8.5433 0.3657 2.2790 H 0 0 0 0 0 0 -6.6625 -1.1519 2.6758 H 0 0 0 0 0 0 -9.6235 5.1955 0.5778 H 0 0 0 0 0 0 -9.7985 6.4746 -1.5468 H 0 0 0 0 0 0 -7.9067 3.2470 -3.6668 H 0 0 0 0 0 0 -7.7270 1.9497 -1.5615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00049734 > 49.109 > 0.00012722 > 1 > ZINC00049734-15 $$$$ ZINC00062092 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.1188 2.0661 1.1176 C 0 0 0 0 0 0 -2.8416 1.4470 1.6531 C 0 0 0 0 0 0 -1.5903 1.5668 1.1902 C 0 0 0 0 0 0 -0.7073 0.8104 2.0687 C 0 0 0 0 0 0 0.5077 0.6421 1.9557 O 0 0 0 0 0 0 -1.5165 0.2698 3.0100 N 0 0 0 0 0 0 -2.8441 0.6413 2.7623 N 0 0 0 0 0 0 -3.7875 -0.4610 2.9320 C 0 0 0 0 0 0 -1.1125 -0.3828 4.2118 C 0 0 0 0 0 0 -1.7453 -0.0655 5.4357 C 0 0 0 0 0 0 -1.3693 -0.7209 6.6244 C 0 0 0 0 0 0 -0.3594 -1.7015 6.5992 C 0 0 0 0 0 0 0.2748 -2.0253 5.3846 C 0 0 0 0 0 0 -0.1008 -1.3703 4.1955 C 0 0 0 0 0 0 -1.1833 2.3119 0.0836 N 0 0 0 0 0 0 -1.4562 1.9627 -1.1130 C 0 0 0 0 0 0 -2.1133 0.7198 -1.6073 C 0 0 0 0 0 0 -1.7575 -0.5421 -1.0767 C 0 0 0 0 0 0 -2.3832 -1.7185 -1.5234 C 0 0 0 0 0 0 -3.3613 -1.6547 -2.5305 C 0 0 0 0 0 0 -3.7071 -0.4126 -3.0926 C 0 0 0 0 0 0 -3.0871 0.7707 -2.6395 C 0 0 0 0 0 0 -3.4547 1.9576 -3.2092 O 0 0 0 0 0 0 -1.9521 -3.2384 -0.8338 Cl 0 0 0 0 0 0 -3.9614 3.1277 0.9247 H 0 0 0 0 0 0 -4.4088 1.5897 0.1814 H 0 0 0 0 0 0 -4.9398 1.9719 1.8279 H 0 0 0 0 0 0 -4.1256 -0.5180 3.9666 H 0 0 0 0 0 0 -4.6683 -0.3306 2.3033 H 0 0 0 0 0 0 -3.3342 -1.4177 2.6671 H 0 0 0 0 0 0 -2.5149 0.6921 5.4674 H 0 0 0 0 0 0 -1.8531 -0.4676 7.5565 H 0 0 0 0 0 0 -0.0679 -2.2024 7.5113 H 0 0 0 0 0 0 1.0527 -2.7747 5.3628 H 0 0 0 0 0 0 0.3947 -1.6287 3.2703 H 0 0 0 0 0 0 -1.1906 2.6641 -1.9084 H 0 0 0 0 0 0 -0.9894 -0.6177 -0.3223 H 0 0 0 0 0 0 -3.8392 -2.5602 -2.8749 H 0 0 0 0 0 0 -4.4542 -0.3807 -3.8719 H 0 0 0 0 0 0 -4.1158 1.8837 -3.8807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 M END > ZINC00062092 > 55.8047 > 0.000119842 > 1 > ZINC00062092-16 $$$$ ZINC00063384 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.2029 16.1685 1.0009 C 0 0 0 0 0 0 -0.1638 14.7044 0.8687 C 0 0 0 0 0 0 -1.5160 14.3081 0.9057 C 0 0 0 0 0 0 -1.8568 12.9470 0.7854 C 0 0 0 0 0 0 -0.8674 11.9542 0.6282 C 0 0 0 0 0 0 0.4921 12.3765 0.5960 C 0 0 0 0 0 0 0.8453 13.7331 0.7149 C 0 0 0 0 0 0 1.5359 10.9752 0.3950 S 0 0 0 0 0 0 0.0899 9.9438 0.3712 C 0 0 0 0 0 0 -1.0806 10.5868 0.5002 N 0 0 0 0 0 0 0.2052 8.4888 0.2137 C 0 0 0 0 0 0 -0.9602 7.7051 0.0597 C 0 0 0 0 0 0 -0.8753 6.3080 -0.0939 C 0 0 0 0 0 0 0.3787 5.6632 -0.1037 C 0 0 0 0 0 0 1.5487 6.4413 0.0636 C 0 0 0 0 0 0 1.4606 7.8388 0.2167 C 0 0 0 0 0 0 0.3843 4.2483 -0.2436 N 0 0 0 0 0 0 1.3985 3.4347 -0.5913 C 0 0 0 0 0 0 2.5025 3.8176 -0.9722 O 0 0 0 0 0 0 1.0757 1.9699 -0.6065 C 0 0 0 0 0 0 1.6473 1.1259 -1.5792 C 0 0 0 0 0 0 1.3424 -0.2478 -1.5542 C 0 0 0 0 0 0 0.4892 -0.7294 -0.5475 C 0 0 0 0 0 0 -0.0483 0.0634 0.3994 N 0 0 0 0 0 0 0.2549 1.3768 0.3746 C 0 0 0 0 0 0 0.3768 16.4207 2.0474 H 0 0 0 0 0 0 1.1078 16.3976 0.4371 H 0 0 0 0 0 0 -0.5961 16.8075 0.6232 H 0 0 0 0 0 0 -2.2972 15.0456 1.0267 H 0 0 0 0 0 0 -2.8914 12.6435 0.8130 H 0 0 0 0 0 0 1.8873 14.0155 0.6873 H 0 0 0 0 0 0 -1.9317 8.1784 0.0579 H 0 0 0 0 0 0 -1.7876 5.7414 -0.2104 H 0 0 0 0 0 0 2.5289 5.9885 0.0852 H 0 0 0 0 0 0 2.3761 8.3967 0.3410 H 0 0 0 0 0 0 -0.5053 3.7999 -0.1012 H 0 0 0 0 0 0 2.3056 1.5242 -2.3384 H 0 0 0 0 0 0 1.7586 -0.9208 -2.2893 H 0 0 0 0 0 0 0.2341 -1.7778 -0.4994 H 0 0 0 0 0 0 -0.1861 1.9704 1.1623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 M END > ZINC00063384 > -21.062 > 8.73075e-05 > 1 > ZINC00063384-17 $$$$ ZINC00066695 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.2534 -2.5151 0.6562 C 0 0 0 0 0 0 -1.0556 -1.7505 0.5022 C 0 0 0 0 0 0 -1.1785 -0.4069 0.2946 C 0 0 0 0 0 0 -2.5585 0.2635 0.2203 C 0 0 2 0 0 0 -2.6060 0.9973 1.0265 H 0 0 0 0 0 0 -3.6111 -0.7099 0.4792 N 0 0 0 0 0 0 -3.4678 -2.0175 0.6744 C 0 0 0 0 0 0 -4.6013 -2.6601 0.8876 N 0 0 0 0 0 0 -5.4711 -1.6028 0.8177 C 0 0 0 0 0 0 -4.9258 -0.4069 0.5825 N 0 0 0 0 0 0 -2.1877 -2.5504 0.6423 N 0 0 0 0 0 0 -2.7899 0.9709 -1.1147 C 0 0 0 0 0 0 -2.8991 0.2263 -2.3113 C 0 0 0 0 0 0 -3.0925 0.8850 -3.5414 C 0 0 0 0 0 0 -3.1736 2.2892 -3.5842 C 0 0 0 0 0 0 -3.0616 3.0358 -2.3967 C 0 0 0 0 0 0 -2.8702 2.3795 -1.1649 C 0 0 0 0 0 0 -3.3564 2.9201 -4.7675 F 0 0 0 0 0 0 -0.0189 0.4765 0.2057 C 0 0 0 0 0 0 0.1570 1.4429 0.9450 O 0 0 0 0 0 0 0.7877 0.1478 -0.8200 N 0 0 0 0 0 0 2.0038 0.7488 -1.2419 C 0 0 0 0 0 0 2.8070 1.5638 -0.4075 C 0 0 0 0 0 0 4.0121 2.1076 -0.8929 C 0 0 0 0 0 0 4.4304 1.8386 -2.2095 C 0 0 0 0 0 0 3.6429 1.0206 -3.0408 C 0 0 0 0 0 0 2.4377 0.4755 -2.5572 C 0 0 0 0 0 0 0.8947 -2.0356 1.3977 H 0 0 0 0 0 0 0.0896 -3.5417 0.9866 H 0 0 0 0 0 0 0.7961 -2.5583 -0.2884 H 0 0 0 0 0 0 -6.5375 -1.7184 0.9481 H 0 0 0 0 0 0 -2.1111 -3.5397 0.8280 H 0 0 0 0 0 0 -2.8416 -0.8523 -2.2887 H 0 0 0 0 0 0 -3.1818 0.3179 -4.4559 H 0 0 0 0 0 0 -3.1217 4.1134 -2.4348 H 0 0 0 0 0 0 -2.7793 2.9638 -0.2601 H 0 0 0 0 0 0 0.4500 -0.6087 -1.3920 H 0 0 0 0 0 0 2.5229 1.7815 0.6113 H 0 0 0 0 0 0 4.6161 2.7318 -0.2504 H 0 0 0 0 0 0 5.3548 2.2584 -2.5798 H 0 0 0 0 0 0 3.9631 0.8122 -4.0514 H 0 0 0 0 0 0 1.8466 -0.1476 -3.2123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00066695 > 4_R_6_3_12_5 > 29.7678 > 0.000132398 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC00066695-18 $$$$ ZINC00067119 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -8.0996 7.3425 -5.5287 C 0 0 0 0 0 0 -6.8241 6.5606 -5.6123 C 0 0 0 0 0 0 -6.0086 6.0793 -4.5445 C 0 0 0 0 0 0 -5.8606 6.0082 -3.1299 C 0 0 0 0 0 0 -4.7271 5.3098 -2.7657 C 0 0 0 0 0 0 -3.8326 4.7162 -4.1714 S 0 0 0 0 0 0 -5.0100 5.4554 -5.2070 C 0 0 0 0 0 0 -5.2070 5.5566 -6.5743 N 0 0 0 0 0 0 -6.3581 6.2467 -6.8142 N 0 0 0 0 0 0 -4.4285 5.0492 -7.6446 C 0 0 0 0 0 0 -3.0241 4.9445 -7.5305 C 0 0 0 0 0 0 -2.2586 4.4356 -8.5984 C 0 0 0 0 0 0 -2.8909 4.0310 -9.7896 C 0 0 0 0 0 0 -4.2890 4.1405 -9.9146 C 0 0 0 0 0 0 -5.0541 4.6500 -8.8470 C 0 0 0 0 0 0 -4.2209 4.9941 -1.4139 C 0 0 0 0 0 0 -4.9236 5.2020 -0.4282 O 0 0 0 0 0 0 -2.9740 4.5159 -1.3169 N 0 0 0 0 0 0 -2.3196 4.1856 -0.0581 C 0 0 0 0 0 0 -1.1209 3.2689 -0.2439 C 0 0 0 0 0 0 -1.2015 2.1055 -1.0341 C 0 0 0 0 0 0 -0.0647 1.2891 -1.1545 C 0 0 0 0 0 0 1.1051 1.6605 -0.4705 C 0 0 0 0 0 0 1.1879 2.7632 0.2973 N 0 0 0 0 0 0 0.0961 3.5428 0.4118 C 0 0 0 0 0 0 -8.0049 8.2993 -6.0422 H 0 0 0 0 0 0 -8.9228 6.7962 -5.9890 H 0 0 0 0 0 0 -8.3713 7.5451 -4.4930 H 0 0 0 0 0 0 -6.5632 6.4476 -2.4368 H 0 0 0 0 0 0 -2.5221 5.2681 -6.6321 H 0 0 0 0 0 0 -1.1848 4.3613 -8.5059 H 0 0 0 0 0 0 -2.3039 3.6428 -10.6097 H 0 0 0 0 0 0 -4.7770 3.8367 -10.8293 H 0 0 0 0 0 0 -6.1267 4.7338 -8.9490 H 0 0 0 0 0 0 -2.4409 4.4124 -2.1652 H 0 0 0 0 0 0 -3.0246 3.6919 0.6142 H 0 0 0 0 0 0 -2.0157 5.1116 0.4332 H 0 0 0 0 0 0 -2.1193 1.8412 -1.5394 H 0 0 0 0 0 0 -0.0864 0.3905 -1.7531 H 0 0 0 0 0 0 1.9966 1.0547 -0.5396 H 0 0 0 0 0 0 0.2006 4.4147 1.0408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 M END > ZINC00067119 > -22.3729 > 0.000125419 > 1 > ZINC00067119-19 $$$$ ZINC00068411 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 12.1279 -9.0226 0.0724 C 0 0 0 0 0 0 11.2660 -7.7777 0.1131 C 0 0 0 0 0 0 9.9237 -7.8317 -0.3122 C 0 0 0 0 0 0 9.1230 -6.6731 -0.2767 C 0 0 0 0 0 0 9.6524 -5.4441 0.1829 C 0 0 0 0 0 0 11.0020 -5.4003 0.6058 C 0 0 0 0 0 0 11.8037 -6.5583 0.5707 C 0 0 0 0 0 0 8.8424 -4.2733 0.2186 N 0 0 0 0 0 0 9.3221 -3.0600 0.6644 N 0 0 0 0 0 0 8.2471 -2.2936 0.5206 C 0 0 0 0 0 0 8.1361 -0.9267 0.8161 C 0 0 0 0 0 0 6.8936 -0.2879 0.5857 C 0 0 0 0 0 0 5.7878 -1.0277 0.0727 C 0 0 0 0 0 0 5.9425 -2.4100 -0.2229 C 0 0 0 0 0 0 7.1890 -3.0095 0.0180 C 0 0 0 0 0 0 7.5269 -4.2774 -0.1925 N 0 0 0 0 0 0 4.5715 -0.3268 -0.1614 N 0 0 0 0 0 0 3.3235 -0.8017 -0.3062 C 0 0 0 0 0 0 2.9938 -1.9762 -0.1545 O 0 0 0 0 0 0 2.2876 0.2550 -0.5640 C 0 0 0 0 0 0 0.9947 0.1178 -0.0125 C 0 0 0 0 0 0 0.0082 1.0948 -0.2512 C 0 0 0 0 0 0 0.3044 2.2127 -1.0539 C 0 0 0 0 0 0 1.5843 2.3494 -1.6241 C 0 0 0 0 0 0 2.5717 1.3728 -1.3849 C 0 0 0 0 0 0 6.7628 1.1927 0.9033 C 0 0 0 0 0 0 12.6291 -9.1018 -0.8926 H 0 0 0 0 0 0 12.8881 -8.9964 0.8536 H 0 0 0 0 0 0 11.5251 -9.9190 0.2212 H 0 0 0 0 0 0 9.5003 -8.7601 -0.6680 H 0 0 0 0 0 0 8.0958 -6.7342 -0.6057 H 0 0 0 0 0 0 11.4314 -4.4748 0.9605 H 0 0 0 0 0 0 12.8325 -6.5035 0.8967 H 0 0 0 0 0 0 8.9859 -0.3882 1.2082 H 0 0 0 0 0 0 5.1431 -3.0102 -0.6306 H 0 0 0 0 0 0 4.6339 0.6770 -0.1748 H 0 0 0 0 0 0 0.7599 -0.7435 0.5983 H 0 0 0 0 0 0 -0.9770 0.9822 0.1782 H 0 0 0 0 0 0 -0.4541 2.9594 -1.2403 H 0 0 0 0 0 0 1.8049 3.2001 -2.2529 H 0 0 0 0 0 0 3.5400 1.4836 -1.8512 H 0 0 0 0 0 0 5.9574 1.3612 1.6192 H 0 0 0 0 0 0 7.6807 1.5876 1.3400 H 0 0 0 0 0 0 6.5533 1.7621 -0.0026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00068411 > 25.9302 > 5.80914e-05 > 1 > ZINC00068411-20 $$$$ ZINC00076804 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 14.9592 1.4580 0.2360 C 0 0 0 0 0 0 13.4556 1.2851 0.2971 C 0 0 0 0 0 0 12.8976 0.0076 0.5019 C 0 0 0 0 0 0 11.4990 -0.1534 0.5558 C 0 0 0 0 0 0 10.6384 0.9596 0.4044 C 0 0 0 0 0 0 11.2090 2.2377 0.1971 C 0 0 0 0 0 0 12.6075 2.3998 0.1430 C 0 0 0 0 0 0 9.2247 0.7962 0.4590 N 0 0 0 0 0 0 8.6342 -0.4336 0.6579 N 0 0 0 0 0 0 7.3476 -0.1059 0.6359 C 0 0 0 0 0 0 6.2487 -0.9651 0.7862 C 0 0 0 0 0 0 4.9531 -0.4030 0.7278 C 0 0 0 0 0 0 4.7722 0.9968 0.5288 C 0 0 0 0 0 0 5.9082 1.8295 0.3719 C 0 0 0 0 0 0 7.1830 1.2430 0.4347 C 0 0 0 0 0 0 8.3552 1.8572 0.3160 N 0 0 0 0 0 0 3.4980 1.6254 0.4473 N 0 0 0 0 0 0 2.2845 1.1638 0.8007 C 0 0 0 0 0 0 2.0616 0.0515 1.2723 O 0 0 0 0 0 0 1.1720 2.1457 0.5759 C 0 0 0 0 0 0 1.3010 3.4776 1.0377 C 0 0 0 0 0 0 0.2566 4.4043 0.8500 C 0 0 0 0 0 0 -0.9280 4.0060 0.2029 C 0 0 0 0 0 0 -1.0667 2.6812 -0.2530 C 0 0 0 0 0 0 -0.0255 1.7508 -0.0676 C 0 0 0 0 0 0 -0.1853 0.4917 -0.5405 F 0 0 0 0 0 0 15.3098 1.3426 -0.7898 H 0 0 0 0 0 0 15.2531 2.4464 0.5906 H 0 0 0 0 0 0 15.4624 0.7160 0.8567 H 0 0 0 0 0 0 13.5374 -0.8555 0.6182 H 0 0 0 0 0 0 11.0899 -1.1405 0.7143 H 0 0 0 0 0 0 10.5753 3.1041 0.0774 H 0 0 0 0 0 0 13.0236 3.3840 -0.0178 H 0 0 0 0 0 0 6.3901 -2.0247 0.9385 H 0 0 0 0 0 0 4.1134 -1.0737 0.8314 H 0 0 0 0 0 0 5.8168 2.8932 0.2119 H 0 0 0 0 0 0 3.4926 2.5690 0.0962 H 0 0 0 0 0 0 2.1950 3.7912 1.5577 H 0 0 0 0 0 0 0.3596 5.4184 1.2103 H 0 0 0 0 0 0 -1.7325 4.7129 0.0598 H 0 0 0 0 0 0 -1.9741 2.3703 -0.7497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC00076804 > 33.3751 > 7.11625e-05 > 1 > ZINC00076804-21 $$$$ ZINC00081340 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -1.0089 -0.8565 0.8384 C 0 0 0 0 0 0 0.1724 0.0277 0.4941 C 0 0 0 0 0 0 -0.0132 1.1747 -0.3039 C 0 0 0 0 0 0 1.0842 1.9957 -0.6270 C 0 0 0 0 0 0 2.3840 1.6958 -0.1700 C 0 0 0 0 0 0 2.5501 0.5299 0.6344 C 0 0 0 0 0 0 1.4605 -0.2971 0.9642 C 0 0 0 0 0 0 4.2443 0.3602 1.0873 S 0 0 0 0 0 0 4.5879 1.8282 0.1678 C 0 0 0 0 0 0 3.5413 2.4257 -0.4162 N 0 0 0 0 0 0 5.9104 2.3350 0.1170 N 0 0 0 0 0 0 6.4122 3.3585 -0.5963 C 0 0 0 0 0 0 5.8280 3.9496 -1.5014 O 0 0 0 0 0 0 7.8454 3.6861 -0.3081 C 0 0 0 0 0 0 8.7653 4.1155 -1.2203 C 0 0 0 0 0 0 9.9490 4.3076 -0.5806 O 0 0 0 0 0 0 9.7809 4.0258 0.7840 N 0 0 0 0 0 0 8.5085 3.6923 0.9531 C 0 0 0 0 0 0 8.0107 3.3852 2.2992 C 0 0 0 0 0 0 6.7797 3.9115 2.7496 C 0 0 0 0 0 0 6.2890 3.5865 4.0295 C 0 0 0 0 0 0 7.0309 2.7371 4.8724 C 0 0 0 0 0 0 8.2648 2.2175 4.4365 C 0 0 0 0 0 0 8.7522 2.5420 3.1550 C 0 0 0 0 0 0 8.7377 4.3827 -2.6877 C 0 0 0 0 0 0 -1.1213 -1.6432 0.0918 H 0 0 0 0 0 0 -0.8766 -1.3248 1.8143 H 0 0 0 0 0 0 -1.9336 -0.2790 0.8684 H 0 0 0 0 0 0 -0.9971 1.4301 -0.6723 H 0 0 0 0 0 0 0.9450 2.8744 -1.2375 H 0 0 0 0 0 0 1.6219 -1.1738 1.5737 H 0 0 0 0 0 0 6.5581 1.8755 0.7352 H 0 0 0 0 0 0 6.2081 4.5716 2.1121 H 0 0 0 0 0 0 5.3461 3.9937 4.3660 H 0 0 0 0 0 0 6.6576 2.4911 5.8566 H 0 0 0 0 0 0 8.8401 1.5729 5.0857 H 0 0 0 0 0 0 9.7014 2.1445 2.8232 H 0 0 0 0 0 0 8.0628 5.2084 -2.9132 H 0 0 0 0 0 0 9.7290 4.6437 -3.0582 H 0 0 0 0 0 0 8.3900 3.5059 -3.2332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00081340 > -0.630979 > 0.000114025 > 1 > ZINC00081340-22 $$$$ ZINC00086034 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 2.1388 12.0558 -2.8854 C 0 0 0 0 0 0 2.6554 10.3169 -2.9847 S 0 0 0 0 0 0 1.4872 9.5069 -1.9089 C 0 0 0 0 0 0 1.5875 8.1803 -1.8614 N 0 0 0 0 0 0 0.7090 7.5834 -1.0320 C 0 0 0 0 0 0 -0.2441 8.3322 -0.3033 C 0 0 0 0 0 0 -0.2630 9.6849 -0.4194 N 0 0 0 0 0 0 0.6225 10.2817 -1.2336 N 0 0 0 0 0 0 -1.2348 7.6883 0.5798 C 0 0 0 0 0 0 -2.5701 8.1505 0.6352 C 0 0 0 0 0 0 -3.5258 7.5069 1.4447 C 0 0 0 0 0 0 -3.1558 6.3871 2.2115 C 0 0 0 0 0 0 -1.8293 5.9201 2.1736 C 0 0 0 0 0 0 -0.8718 6.5664 1.3670 C 0 0 0 0 0 0 0.3999 6.1264 1.3958 N 0 0 0 0 0 0 1.0298 5.5792 0.2003 C 0 0 2 0 0 0 2.1077 5.6850 0.3408 H 0 0 0 0 0 0 0.7335 6.2103 -1.0121 O 0 0 0 0 0 0 0.7222 4.1038 0.0684 C 0 0 0 0 0 0 1.6470 3.1303 0.0608 C 0 0 0 0 0 0 1.4331 1.7250 -0.0586 C 0 0 0 0 0 0 2.2876 0.6575 -0.0889 C 0 0 0 0 0 0 1.4788 -0.5049 -0.2270 C 0 0 0 0 0 0 0.1879 -0.0614 -0.2713 C 0 0 0 0 0 0 0.1435 1.2946 -0.1695 O 0 0 0 0 0 0 2.7703 12.6714 -3.5250 H 0 0 0 0 0 0 1.1045 12.1666 -3.2122 H 0 0 0 0 0 0 2.2226 12.4231 -1.8623 H 0 0 0 0 0 0 -2.8680 9.0027 0.0411 H 0 0 0 0 0 0 -4.5435 7.8700 1.4723 H 0 0 0 0 0 0 -3.8864 5.8883 2.8316 H 0 0 0 0 0 0 -1.5465 5.0649 2.7707 H 0 0 0 0 0 0 0.9982 6.7728 1.8934 H 0 0 0 0 0 0 -0.3218 3.8418 -0.0289 H 0 0 0 0 0 0 2.6821 3.4222 0.1551 H 0 0 0 0 0 0 3.3644 0.7077 -0.0211 H 0 0 0 0 0 0 1.8000 -1.5346 -0.2874 H 0 0 0 0 0 0 -0.7722 -0.5477 -0.3677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 M END > ZINC00086034 > 16_R_18_15_19_17 > 18.1094 > 6.96956e-05 > 1 > 16_R_18_15_19_17 > 16_R_18_15_19_17 > ZINC00086034-23 $$$$ ZINC00096497 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -6.2585 -0.4846 -0.3884 C 0 0 0 0 0 0 -4.8165 -0.0211 -0.2879 C 0 0 0 0 0 0 -3.7895 -0.8413 -0.7975 C 0 0 0 0 0 0 -2.4439 -0.4379 -0.7163 C 0 0 0 0 0 0 -2.1048 0.7961 -0.1144 C 0 0 0 0 0 0 -3.1363 1.6190 0.3853 C 0 0 0 0 0 0 -4.4872 1.2194 0.3066 C 0 0 0 0 0 0 -5.5681 2.1287 0.8638 C 0 0 0 0 0 0 -0.7743 1.2862 -0.0096 N 0 0 0 0 0 0 0.3952 0.6350 -0.1433 C 0 0 0 0 0 0 0.5028 -0.5785 -0.3040 O 0 0 0 0 0 0 1.6179 1.4528 0.0080 C 0 0 0 0 0 0 2.8977 1.0682 0.3286 C 0 0 0 0 0 0 3.8204 2.1579 0.3523 C 0 0 0 0 0 0 3.2311 3.3478 0.0364 C 0 0 0 0 0 0 1.5299 3.1790 -0.3028 S 0 0 0 0 0 0 3.9632 4.5944 -0.0122 C 0 0 0 0 0 0 3.3892 5.8414 -0.3366 C 0 0 0 0 0 0 4.1924 6.9984 -0.3557 C 0 0 0 0 0 0 5.5649 6.9087 -0.0515 C 0 0 0 0 0 0 6.1365 5.6621 0.2718 C 0 0 0 0 0 0 5.3414 4.4983 0.2936 C 0 0 0 0 0 0 5.9348 3.2876 0.6150 O 0 0 0 0 0 0 5.2504 2.0889 0.6640 C 0 0 0 0 0 0 5.8321 1.0468 0.9568 O 0 0 0 0 0 0 -6.8472 0.2219 -0.9737 H 0 0 0 0 0 0 -6.3304 -1.4596 -0.8711 H 0 0 0 0 0 0 -6.7020 -0.5703 0.6037 H 0 0 0 0 0 0 -4.0245 -1.7896 -1.2582 H 0 0 0 0 0 0 -1.6904 -1.0913 -1.1294 H 0 0 0 0 0 0 -2.8920 2.5669 0.8416 H 0 0 0 0 0 0 -6.2680 2.4149 0.0785 H 0 0 0 0 0 0 -6.1217 1.6221 1.6546 H 0 0 0 0 0 0 -5.1460 3.0417 1.2842 H 0 0 0 0 0 0 -0.6872 2.2617 0.2208 H 0 0 0 0 0 0 3.1945 0.0508 0.5433 H 0 0 0 0 0 0 2.3382 5.9187 -0.5721 H 0 0 0 0 0 0 3.7554 7.9552 -0.6045 H 0 0 0 0 0 0 6.1811 7.7965 -0.0666 H 0 0 0 0 0 0 7.1897 5.5966 0.5040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC00096497 > 22.9056 > 9.86393e-05 > 1 > ZINC00096497-24 $$$$ ZINC00107241 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.5138 -2.1006 -0.8314 C 0 0 0 0 0 0 -3.4077 -1.5201 0.0256 C 0 0 0 0 0 0 -3.2575 -1.9318 1.3633 C 0 0 0 0 0 0 -2.2338 -1.3834 2.1565 C 0 0 0 0 0 0 -1.3502 -0.4229 1.6211 C 0 0 0 0 0 0 -1.4890 -0.0086 0.2728 C 0 0 0 0 0 0 -2.5301 -0.5586 -0.5142 C 0 0 0 0 0 0 -0.5862 0.9768 -0.2143 N 0 0 0 0 0 0 -0.2826 1.3373 -1.4733 C 0 0 0 0 0 0 -0.7774 0.8435 -2.4829 O 0 0 0 0 0 0 0.7633 2.4406 -1.6315 C 0 0 0 0 0 0 1.6128 2.9208 -0.0878 S 0 0 0 0 0 0 2.6767 4.1475 -0.7584 C 0 0 0 0 0 0 2.7671 4.5845 -2.0147 N 0 0 0 0 0 0 3.7510 5.5462 -1.9999 N 0 0 0 0 0 0 4.1821 5.6191 -0.7347 C 0 0 0 0 0 0 3.5355 4.7557 0.0948 O 0 0 0 0 0 0 5.2215 6.4856 -0.1789 C 0 0 0 0 0 0 5.5544 6.4320 1.1943 C 0 0 0 0 0 0 6.5576 7.2719 1.7177 C 0 0 0 0 0 0 7.2355 8.1714 0.8730 C 0 0 0 0 0 0 6.9103 8.2313 -0.4956 C 0 0 0 0 0 0 5.9072 7.3914 -1.0187 C 0 0 0 0 0 0 -0.2551 0.1477 2.5073 C 0 0 0 0 0 0 -5.3922 -1.4559 -0.7989 H 0 0 0 0 0 0 -4.1915 -2.1901 -1.8694 H 0 0 0 0 0 0 -4.8011 -3.0928 -0.4825 H 0 0 0 0 0 0 -3.9273 -2.6662 1.7872 H 0 0 0 0 0 0 -2.1326 -1.7074 3.1820 H 0 0 0 0 0 0 -2.6789 -0.2492 -1.5375 H 0 0 0 0 0 0 -0.0345 1.4481 0.4864 H 0 0 0 0 0 0 1.5050 2.1054 -2.3576 H 0 0 0 0 0 0 0.2724 3.3153 -2.0596 H 0 0 0 0 0 0 5.0425 5.7465 1.8543 H 0 0 0 0 0 0 6.8073 7.2260 2.7682 H 0 0 0 0 0 0 8.0050 8.8156 1.2743 H 0 0 0 0 0 0 7.4298 8.9212 -1.1452 H 0 0 0 0 0 0 5.6631 7.4431 -2.0708 H 0 0 0 0 0 0 -0.3895 1.2218 2.6366 H 0 0 0 0 0 0 -0.2639 -0.3115 3.4961 H 0 0 0 0 0 0 0.7258 -0.0325 2.0662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00107241 > -9.30841 > 7.4537e-05 > 1 > ZINC00107241-25 $$$$ ZINC00131122 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -9.6024 10.6445 0.9430 C 0 0 0 0 0 0 -8.4395 11.4291 0.3816 C 0 0 0 0 0 0 -8.6985 12.6460 -0.0744 N 0 0 0 0 0 0 -7.6637 13.3362 -0.5745 C 0 0 0 0 0 0 -6.3699 12.8060 -0.6072 C 0 0 0 0 0 0 -6.2060 11.5096 -0.0970 C 0 0 0 0 0 0 -7.2562 10.8338 0.4021 N 0 0 0 0 0 0 -4.8982 10.8228 -0.0618 C 0 0 0 0 0 0 -3.7022 11.5518 0.1232 C 0 0 0 0 0 0 -2.4555 10.8990 0.1618 C 0 0 0 0 0 0 -2.3876 9.5029 0.0072 C 0 0 0 0 0 0 -3.5639 8.7531 -0.1973 C 0 0 0 0 0 0 -4.8118 9.4205 -0.2195 C 0 0 0 0 0 0 -3.4290 7.3454 -0.3276 N 0 0 0 0 0 0 -4.2662 6.4628 -0.8998 C 0 0 0 0 0 0 -5.2965 6.7592 -1.5029 O 0 0 0 0 0 0 -3.7965 5.0438 -0.8335 C 0 0 0 0 0 0 -4.1512 4.0717 -1.6862 N 0 0 0 0 0 0 -3.5603 2.8716 -1.3180 C 0 0 0 0 0 0 -3.6978 1.6315 -1.9750 C 0 0 0 0 0 0 -3.0420 0.4762 -1.5061 C 0 0 0 0 0 0 -2.2282 0.5451 -0.3591 C 0 0 0 0 0 0 -2.0710 1.7690 0.3189 C 0 0 0 0 0 0 -2.7308 2.9164 -0.1593 C 0 0 0 0 0 0 -2.7121 4.5530 0.4868 S 0 0 0 0 0 0 -9.5963 10.6984 2.0309 H 0 0 0 0 0 0 -10.5519 11.0393 0.5814 H 0 0 0 0 0 0 -9.5335 9.5977 0.6472 H 0 0 0 0 0 0 -7.8711 14.3257 -0.9544 H 0 0 0 0 0 0 -5.5494 13.3674 -1.0245 H 0 0 0 0 0 0 -3.7434 12.6230 0.2541 H 0 0 0 0 0 0 -1.5513 11.4708 0.3130 H 0 0 0 0 0 0 -1.4228 9.0175 0.0391 H 0 0 0 0 0 0 -5.7332 8.8713 -0.3512 H 0 0 0 0 0 0 -2.5765 6.9399 0.0227 H 0 0 0 0 0 0 -4.3235 1.5836 -2.8529 H 0 0 0 0 0 0 -3.1651 -0.4630 -2.0273 H 0 0 0 0 0 0 -1.7267 -0.3440 0.0001 H 0 0 0 0 0 0 -1.4512 1.8316 1.2012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 M END > ZINC00131122 > -91.2264 > 0.000124722 > 1 > ZINC00131122-26 $$$$ ZINC00141985 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 11.3595 -5.5352 -1.3659 C 0 0 0 0 0 0 10.2872 -5.6477 -0.2721 C 0 0 0 0 0 0 10.8542 -6.1117 1.0777 C 0 0 0 0 0 0 9.4859 -4.3899 -0.1413 C 0 0 0 0 0 0 10.0229 -3.2258 0.2442 N 0 0 0 0 0 0 9.0886 -2.2011 0.2897 N 0 0 0 0 0 0 7.8701 -2.6195 -0.0711 C 0 0 0 0 0 0 7.7591 -4.3243 -0.4768 S 0 0 0 0 0 0 6.7238 -1.7920 -0.0937 N 0 0 0 0 0 0 6.6424 -0.4572 0.0088 C 0 0 0 0 0 0 7.5947 0.3189 -0.0004 O 0 0 0 0 0 0 5.2359 0.0713 0.0069 C 0 0 0 0 0 0 4.9452 1.2892 -0.6423 C 0 0 0 0 0 0 3.6338 1.8033 -0.6444 C 0 0 0 0 0 0 2.5847 1.1205 0.0099 C 0 0 0 0 0 0 2.8853 -0.0894 0.6739 C 0 0 0 0 0 0 4.1951 -0.6090 0.6799 C 0 0 0 0 0 0 1.2122 1.6620 0.0086 C 0 0 0 0 0 0 0.0981 0.8130 -0.1815 C 0 0 0 0 0 0 -1.2132 1.3278 -0.1834 C 0 0 0 0 0 0 -1.4288 2.7050 0.0069 C 0 0 0 0 0 0 -0.3305 3.5633 0.1981 C 0 0 0 0 0 0 0.9786 3.0431 0.1980 C 0 0 0 0 0 0 12.0870 -4.7592 -1.1239 H 0 0 0 0 0 0 11.9012 -6.4731 -1.4887 H 0 0 0 0 0 0 10.9136 -5.2800 -2.3277 H 0 0 0 0 0 0 9.5924 -6.4223 -0.5987 H 0 0 0 0 0 0 10.0584 -6.2561 1.8090 H 0 0 0 0 0 0 11.3909 -7.0554 0.9793 H 0 0 0 0 0 0 11.5474 -5.3750 1.4861 H 0 0 0 0 0 0 5.8443 -2.2630 -0.2109 H 0 0 0 0 0 0 5.7344 1.8327 -1.1441 H 0 0 0 0 0 0 3.4347 2.7316 -1.1599 H 0 0 0 0 0 0 2.1052 -0.6176 1.2029 H 0 0 0 0 0 0 4.3909 -1.5217 1.2234 H 0 0 0 0 0 0 0.2476 -0.2451 -0.3380 H 0 0 0 0 0 0 -2.0533 0.6653 -0.3331 H 0 0 0 0 0 0 -2.4337 3.1023 0.0062 H 0 0 0 0 0 0 -0.4906 4.6213 0.3472 H 0 0 0 0 0 0 1.8109 3.7137 0.3554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00141985 > -5.00026 > 0.000103559 > 1 > ZINC00141985-27 $$$$ ZINC00146381 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -2.5220 1.6621 0.0242 C 0 0 0 0 0 0 -1.1442 2.1072 0.0138 N 0 0 0 0 0 0 0.0108 1.3349 0.0043 C 0 0 0 0 0 0 0.2555 -0.0495 -0.0011 C 0 0 0 0 0 0 1.5853 -0.5077 -0.0118 C 0 0 0 0 0 0 2.6509 0.4155 -0.0166 C 0 0 0 0 0 0 2.4043 1.8138 -0.0101 C 0 0 0 0 0 0 1.0678 2.2857 0.0010 C 0 0 0 0 0 0 0.4129 3.5578 0.0116 C 0 0 0 0 0 0 -0.8950 3.4434 0.0212 N 0 0 0 0 0 0 1.1730 4.7492 0.0121 N 0 0 0 0 0 0 0.7649 6.0258 0.0193 C 0 0 0 0 0 0 -0.4106 6.3875 0.0275 O 0 0 0 0 0 0 1.8344 7.0525 0.0174 C 0 0 0 0 0 0 1.6930 8.4189 0.0269 C 0 0 0 0 0 0 2.9647 9.0999 0.0212 C 0 0 0 0 0 0 3.2785 10.4782 0.0273 C 0 0 0 0 0 0 4.6094 10.9395 0.0198 C 0 0 0 0 0 0 5.6725 10.0195 0.0059 C 0 0 0 0 0 0 5.4011 8.6395 -0.0006 C 0 0 0 0 0 0 4.0681 8.1879 0.0070 C 0 0 0 0 0 0 3.5028 6.5245 0.0010 S 0 0 0 0 0 0 3.3983 2.7723 -0.0134 O 0 0 0 0 0 0 4.7512 2.3406 -0.0248 C 0 0 0 0 0 0 -2.8324 1.4635 1.0500 H 0 0 0 0 0 0 -3.1713 2.4279 -0.4027 H 0 0 0 0 0 0 -2.6218 0.7503 -0.5644 H 0 0 0 0 0 0 -0.5690 -0.7468 0.0034 H 0 0 0 0 0 0 1.7921 -1.5689 -0.0162 H 0 0 0 0 0 0 3.6558 0.0209 -0.0249 H 0 0 0 0 0 0 2.1736 4.6150 0.0055 H 0 0 0 0 0 0 0.7334 8.9142 0.0374 H 0 0 0 0 0 0 2.4711 11.1940 0.0380 H 0 0 0 0 0 0 4.8137 12.0011 0.0248 H 0 0 0 0 0 0 6.6945 10.3733 0.0001 H 0 0 0 0 0 0 6.2089 7.9234 -0.0113 H 0 0 0 0 0 0 4.9893 1.7513 0.8618 H 0 0 0 0 0 0 4.9763 1.7578 -0.9190 H 0 0 0 0 0 0 5.4060 3.2121 -0.0263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00146381 > 6.18704 > 6.09586e-05 > 1 > ZINC00146381-28 $$$$ ZINC00148404 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.5527 -10.6463 -0.1252 C 0 0 0 0 0 0 0.1522 -9.1870 -0.0512 C 0 0 0 0 0 0 -1.2097 -8.8252 -0.0814 C 0 0 0 0 0 0 -1.5820 -7.4686 -0.0154 C 0 0 0 0 0 0 -0.6149 -6.4464 0.0801 C 0 0 0 0 0 0 0.7549 -6.8342 0.1068 C 0 0 0 0 0 0 1.1395 -8.1860 0.0416 C 0 0 0 0 0 0 1.7670 -5.4007 0.2266 S 0 0 0 0 0 0 0.2964 -4.4038 0.2324 C 0 0 0 0 0 0 -0.8595 -5.0802 0.1512 N 0 0 0 0 0 0 0.3779 -2.9403 0.3210 C 0 0 0 0 0 0 -0.8065 -2.1703 0.3235 C 0 0 0 0 0 0 -0.7539 -0.7658 0.4076 C 0 0 0 0 0 0 0.4847 -0.0974 0.4913 C 0 0 0 0 0 0 1.6749 -0.8634 0.4893 C 0 0 0 0 0 0 1.6190 -2.2685 0.4050 C 0 0 0 0 0 0 0.4486 1.3207 0.5731 N 0 0 0 0 0 0 1.4407 2.2205 0.6611 C 0 0 0 0 0 0 2.6466 1.9700 0.6894 O 0 0 0 0 0 0 0.9362 3.6340 0.7259 C 0 0 0 0 0 0 1.8283 4.7377 0.8223 C 0 0 0 0 0 0 0.9992 5.8215 0.8562 C 0 0 0 0 0 0 -0.2976 5.4227 0.7866 O 0 0 0 0 0 0 -0.3314 4.0261 0.7036 N 0 0 0 0 0 0 1.2415 7.2871 0.9506 C 0 0 0 0 0 0 0.7143 -10.9409 -1.1626 H 0 0 0 0 0 0 1.4727 -10.8283 0.4311 H 0 0 0 0 0 0 -0.2235 -11.2867 0.2953 H 0 0 0 0 0 0 -1.9744 -9.5858 -0.1558 H 0 0 0 0 0 0 -2.6240 -7.1913 -0.0379 H 0 0 0 0 0 0 2.1885 -8.4418 0.0627 H 0 0 0 0 0 0 -1.7683 -2.6590 0.2603 H 0 0 0 0 0 0 -1.6803 -0.2097 0.4069 H 0 0 0 0 0 0 2.6491 -0.4034 0.5513 H 0 0 0 0 0 0 2.5493 -2.8156 0.4064 H 0 0 0 0 0 0 -0.4611 1.7618 0.5664 H 0 0 0 0 0 0 2.9070 4.7132 0.8593 H 0 0 0 0 0 0 0.8305 7.8008 0.0817 H 0 0 0 0 0 0 0.7677 7.6978 1.8421 H 0 0 0 0 0 0 2.3081 7.5045 1.0014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00148404 > 1.81149 > 0.0001211 > 1 > ZINC00148404-29 $$$$ ZINC00166137 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.9228 6.7414 -0.4966 C 0 0 0 0 0 0 3.9894 5.5953 -0.2969 C 0 0 0 0 0 0 2.6334 5.4495 -0.3341 C 0 0 0 0 0 0 2.3751 4.0883 -0.0046 C 0 0 0 0 0 0 3.5212 3.4477 0.1808 N 0 0 0 0 0 0 4.5454 4.3889 -0.0078 O 0 0 0 0 0 0 1.1146 3.3713 0.1969 C 0 0 0 0 0 0 0.6934 3.1048 1.5172 C 0 0 0 0 0 0 -0.5121 2.4180 1.7603 C 0 0 0 0 0 0 -1.3046 1.9885 0.6793 C 0 0 0 0 0 0 -0.8885 2.2448 -0.6413 C 0 0 0 0 0 0 0.3172 2.9319 -0.8870 C 0 0 0 0 0 0 0.7822 3.2331 -2.5248 Cl 0 0 0 0 0 0 1.6417 6.5443 -0.5597 C 0 0 0 0 0 0 1.8443 7.6744 -0.1236 O 0 0 0 0 0 0 0.5795 6.2372 -1.3128 N 0 0 0 0 0 0 -0.4922 7.1698 -1.6488 C 0 0 0 0 0 0 -0.0894 8.1289 -2.7821 C 0 0 0 0 0 0 -1.2190 9.0697 -3.1559 C 0 0 0 0 0 0 -2.0954 8.7637 -4.2136 C 0 0 0 0 0 0 -3.1301 9.6679 -4.5142 C 0 0 0 0 0 0 -3.3275 10.8134 -3.8348 N 0 0 0 0 0 0 -2.4875 11.1036 -2.8228 C 0 0 0 0 0 0 -1.4230 10.2661 -2.4448 C 0 0 0 0 0 0 5.9613 6.4194 -0.4195 H 0 0 0 0 0 0 4.7779 7.1900 -1.4789 H 0 0 0 0 0 0 4.7498 7.5115 0.2552 H 0 0 0 0 0 0 1.3067 3.4289 2.3462 H 0 0 0 0 0 0 -0.8251 2.2178 2.7756 H 0 0 0 0 0 0 -2.2286 1.4584 0.8626 H 0 0 0 0 0 0 -1.4948 1.9105 -1.4707 H 0 0 0 0 0 0 0.5285 5.3091 -1.7077 H 0 0 0 0 0 0 -1.3687 6.5939 -1.9466 H 0 0 0 0 0 0 -0.7812 7.7375 -0.7618 H 0 0 0 0 0 0 0.7756 8.7244 -2.4859 H 0 0 0 0 0 0 0.2144 7.5655 -3.6651 H 0 0 0 0 0 0 -1.9854 7.8586 -4.7924 H 0 0 0 0 0 0 -3.8189 9.4634 -5.3206 H 0 0 0 0 0 0 -2.6701 12.0291 -2.2969 H 0 0 0 0 0 0 -0.7792 10.5456 -1.6230 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00166137 > -24.2885 > 8.86117e-05 > 1 > ZINC00166137-30 $$$$ ZINC00168916 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.4440 4.2759 -0.1739 C 0 0 0 0 0 0 1.1923 3.4241 -0.1308 C 0 0 0 0 0 0 1.2931 2.0192 -0.0893 C 0 0 0 0 0 0 0.1288 1.2270 -0.0518 C 0 0 0 0 0 0 -1.1526 1.8271 -0.0566 C 0 0 0 0 0 0 -1.2427 3.2386 -0.1005 C 0 0 0 0 0 0 -0.0790 4.0318 -0.1380 C 0 0 0 0 0 0 -2.3292 1.0256 -0.0187 N 0 0 0 0 0 0 -3.5938 1.5749 -0.0175 N 0 0 0 0 0 0 -4.3456 0.4808 0.0244 C 0 0 0 0 0 0 -5.7468 0.4168 0.0396 C 0 0 0 0 0 0 -6.3608 -0.8584 0.0815 C 0 0 0 0 0 0 -5.5645 -2.0408 0.1150 C 0 0 0 0 0 0 -4.1466 -1.9345 0.0887 C 0 0 0 0 0 0 -3.5728 -0.6538 0.0467 C 0 0 0 0 0 0 -2.2790 -0.3511 0.0171 N 0 0 0 0 0 0 -6.2414 -3.2930 0.1336 N 0 0 0 0 0 0 -5.7913 -4.5114 0.4817 C 0 0 0 0 0 0 -4.6675 -4.7351 0.9263 O 0 0 0 0 0 0 -6.7655 -5.6217 0.3835 C 0 0 0 0 0 0 -6.7187 -6.8797 0.9274 C 0 0 0 0 0 0 -7.8499 -7.6823 0.5918 C 0 0 0 0 0 0 -8.7462 -7.0288 -0.2139 C 0 0 0 0 0 0 -8.2130 -5.4101 -0.5825 S 0 0 0 0 0 0 -7.8784 -0.9393 0.0975 C 0 0 0 0 0 0 2.7458 4.4490 -1.2071 H 0 0 0 0 0 0 2.2746 5.2425 0.3015 H 0 0 0 0 0 0 3.2670 3.7858 0.3471 H 0 0 0 0 0 0 2.2621 1.5409 -0.0862 H 0 0 0 0 0 0 0.2258 0.1515 -0.0192 H 0 0 0 0 0 0 -2.2086 3.7221 -0.1059 H 0 0 0 0 0 0 -0.1695 5.1080 -0.1727 H 0 0 0 0 0 0 -6.3295 1.3255 0.0181 H 0 0 0 0 0 0 -3.4994 -2.7981 0.0916 H 0 0 0 0 0 0 -7.2158 -3.2652 -0.1162 H 0 0 0 0 0 0 -5.9102 -7.2382 1.5489 H 0 0 0 0 0 0 -7.9597 -8.6974 0.9469 H 0 0 0 0 0 0 -9.6782 -7.3989 -0.6180 H 0 0 0 0 0 0 -8.2439 -1.4502 -0.7937 H 0 0 0 0 0 0 -8.2233 -1.4804 0.9794 H 0 0 0 0 0 0 -8.3289 0.0535 0.1210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00168916 > 26.9219 > 0.000116032 > 1 > ZINC00168916-31 $$$$ ZINC00184267 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.4022 12.0995 -1.8855 C 0 0 0 0 0 0 2.3664 10.5621 -1.9072 C 0 0 0 0 0 0 1.9407 9.9216 -0.5629 C 0 0 1 0 0 0 2.6992 10.1994 0.1702 H 0 0 0 0 0 0 0.5936 10.4464 -0.0521 C 0 0 0 0 0 0 -0.5620 10.3903 -0.8656 C 0 0 0 0 0 0 -1.7977 10.8571 -0.3787 C 0 0 0 0 0 0 -1.8882 11.3862 0.9224 C 0 0 0 0 0 0 -0.7413 11.4506 1.7359 C 0 0 0 0 0 0 0.4953 10.9837 1.2506 C 0 0 0 0 0 0 1.9795 8.3761 -0.6128 C 0 0 0 0 0 0 2.8588 7.8145 -1.2634 O 0 0 0 0 0 0 1.0374 7.7206 0.0821 N 0 0 0 0 0 0 0.8480 6.3305 0.2177 C 0 0 0 0 0 0 -0.2169 5.9228 0.9121 N 0 0 0 0 0 0 -0.2937 4.5388 0.9744 N 0 0 0 0 0 0 0.7261 3.9364 0.3423 C 0 0 0 0 0 0 1.8642 5.0434 -0.4268 S 0 0 0 0 0 0 0.8793 2.4869 0.2306 C 0 0 0 0 0 0 -0.2745 1.6853 0.0742 C 0 0 0 0 0 0 -0.1660 0.2857 -0.0427 C 0 0 0 0 0 0 1.1008 -0.3259 0.0005 C 0 0 0 0 0 0 2.2547 0.4639 0.1661 C 0 0 0 0 0 0 2.1491 1.8636 0.2843 C 0 0 0 0 0 0 3.2785 2.5880 0.4675 F 0 0 0 0 0 0 1.4147 12.5238 -1.7010 H 0 0 0 0 0 0 3.0743 12.4673 -1.1098 H 0 0 0 0 0 0 2.7529 12.4917 -2.8404 H 0 0 0 0 0 0 3.3571 10.1976 -2.1842 H 0 0 0 0 0 0 1.6993 10.2319 -2.7040 H 0 0 0 0 0 0 -0.5084 9.9855 -1.8663 H 0 0 0 0 0 0 -2.6776 10.8102 -1.0045 H 0 0 0 0 0 0 -2.8368 11.7452 1.2953 H 0 0 0 0 0 0 -0.8106 11.8603 2.7335 H 0 0 0 0 0 0 1.3667 11.0418 1.8877 H 0 0 0 0 0 0 0.3532 8.2997 0.5465 H 0 0 0 0 0 0 -1.2503 2.1496 0.0412 H 0 0 0 0 0 0 -1.0551 -0.3171 -0.1642 H 0 0 0 0 0 0 1.1882 -1.3994 -0.0876 H 0 0 0 0 0 0 3.2284 -0.0015 0.2090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC00184267 > 3_S_11_5_2_4 > 8.78405 > 0.000133451 > 1 > 3_S_11_5_2_4 > 3_S_11_5_2_4 > ZINC00184267-32 $$$$ ZINC00184268 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.8345 12.2186 0.7866 C 0 0 0 0 0 0 2.9863 10.6904 0.7015 C 0 0 0 0 0 0 1.8557 9.9869 -0.0891 C 0 0 2 0 0 0 1.9124 10.3580 -1.1133 H 0 0 0 0 0 0 0.4572 10.3209 0.4437 C 0 0 0 0 0 0 0.1332 10.1210 1.8058 C 0 0 0 0 0 0 -1.1601 10.4126 2.2794 C 0 0 0 0 0 0 -2.1383 10.9091 1.3976 C 0 0 0 0 0 0 -1.8217 11.1162 0.0418 C 0 0 0 0 0 0 -0.5289 10.8244 -0.4336 C 0 0 0 0 0 0 2.0851 8.4615 -0.2027 C 0 0 0 0 0 0 3.2270 8.0331 -0.3586 O 0 0 0 0 0 0 0.9991 7.6757 -0.1467 N 0 0 0 0 0 0 0.9223 6.2699 -0.2148 C 0 0 0 0 0 0 -0.2934 5.7203 -0.1644 N 0 0 0 0 0 0 -0.2378 4.3360 -0.2413 N 0 0 0 0 0 0 1.0197 3.8741 -0.3287 C 0 0 0 0 0 0 2.2579 5.1302 -0.3633 S 0 0 0 0 0 0 1.3664 2.4589 -0.4474 C 0 0 0 0 0 0 0.5275 1.6084 -1.2032 C 0 0 0 0 0 0 0.8323 0.2404 -1.3450 C 0 0 0 0 0 0 1.9795 -0.2907 -0.7264 C 0 0 0 0 0 0 2.8152 0.5470 0.0367 C 0 0 0 0 0 0 2.5124 1.9152 0.1810 C 0 0 0 0 0 0 3.3256 2.6846 0.9431 F 0 0 0 0 0 0 2.7898 12.6662 -0.2066 H 0 0 0 0 0 0 1.9295 12.5051 1.3235 H 0 0 0 0 0 0 3.6803 12.6626 1.3120 H 0 0 0 0 0 0 3.0448 10.2810 1.7105 H 0 0 0 0 0 0 3.9476 10.4643 0.2372 H 0 0 0 0 0 0 0.8732 9.7389 2.4948 H 0 0 0 0 0 0 -1.4021 10.2561 3.3210 H 0 0 0 0 0 0 -3.1306 11.1337 1.7619 H 0 0 0 0 0 0 -2.5721 11.5010 -0.6340 H 0 0 0 0 0 0 -0.3018 10.9907 -1.4773 H 0 0 0 0 0 0 0.1196 8.1526 -0.0115 H 0 0 0 0 0 0 -0.3555 2.0105 -1.6799 H 0 0 0 0 0 0 0.1848 -0.4001 -1.9273 H 0 0 0 0 0 0 2.2161 -1.3398 -0.8317 H 0 0 0 0 0 0 3.6917 0.1425 0.5210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC00184268 > 3_R_11_5_2_4 > 8.79286 > 0.000113505 > 1 > 3_R_11_5_2_4 > 3_R_11_5_2_4 > ZINC00184268-33 $$$$ ZINC00190483 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.9847 -0.1022 1.7473 C 0 0 0 0 0 0 -3.5511 -0.0035 0.2774 C 0 0 0 0 0 0 -4.3281 1.0817 -0.4777 C 0 0 0 0 0 0 -2.1728 0.3295 0.2110 O 0 0 0 0 0 0 -1.2239 -0.6372 0.1244 C 0 0 0 0 0 0 -1.4765 -1.8448 0.1156 O 0 0 0 0 0 0 0.1639 -0.0797 0.0469 C 0 0 0 0 0 0 1.2616 -0.9613 -0.0344 C 0 0 0 0 0 0 2.5607 -0.4366 -0.1073 C 0 0 0 0 0 0 2.7243 0.9560 -0.0969 C 0 0 0 0 0 0 1.5854 1.7795 -0.0142 C 0 0 0 0 0 0 0.3324 1.2649 0.0560 N 0 0 0 0 0 0 1.7271 3.2815 -0.0015 C 0 0 0 0 0 0 2.8294 3.8283 -0.0619 O 0 0 0 0 0 0 0.5439 3.9081 0.0805 N 0 0 0 0 0 0 0.2075 5.2871 0.1196 C 0 0 0 0 0 0 1.1607 6.3334 0.0794 C 0 0 0 0 0 0 0.7435 7.6777 0.1228 C 0 0 0 0 0 0 -0.6265 7.9944 0.2067 C 0 0 0 0 0 0 -1.0466 9.3398 0.2503 C 0 0 0 0 0 0 -2.4183 9.6487 0.3342 C 0 0 0 0 0 0 -3.3733 8.6142 0.3748 C 0 0 0 0 0 0 -2.9585 7.2687 0.3316 C 0 0 0 0 0 0 -1.5860 6.9540 0.2475 C 0 0 0 0 0 0 -1.1643 5.6094 0.2039 C 0 0 0 0 0 0 -3.8078 0.8340 2.2776 H 0 0 0 0 0 0 -5.0461 -0.3377 1.8275 H 0 0 0 0 0 0 -3.4353 -0.8883 2.2662 H 0 0 0 0 0 0 -3.7382 -0.9579 -0.2179 H 0 0 0 0 0 0 -4.0100 1.1346 -1.5193 H 0 0 0 0 0 0 -5.3986 0.8755 -0.4699 H 0 0 0 0 0 0 -4.1724 2.0646 -0.0320 H 0 0 0 0 0 0 1.1045 -2.0310 -0.0406 H 0 0 0 0 0 0 3.4176 -1.0916 -0.1702 H 0 0 0 0 0 0 3.7106 1.3961 -0.1518 H 0 0 0 0 0 0 -0.2030 3.2234 0.1168 H 0 0 0 0 0 0 2.2197 6.1359 0.0154 H 0 0 0 0 0 0 1.4841 8.4633 0.0912 H 0 0 0 0 0 0 -0.3203 10.1390 0.2196 H 0 0 0 0 0 0 -2.7375 10.6803 0.3674 H 0 0 0 0 0 0 -4.4250 8.8530 0.4392 H 0 0 0 0 0 0 -3.6984 6.4823 0.3633 H 0 0 0 0 0 0 -1.9027 4.8216 0.2355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 M END > ZINC00190483 > -2.12442 > 7.37112e-05 > 1 > ZINC00190483-34 $$$$ ZINC00193874 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 4.4055 10.6032 7.7148 C 0 0 0 0 0 0 5.6263 10.3282 7.0683 C 0 0 0 0 0 0 5.6349 9.9344 5.7157 C 0 0 0 0 0 0 4.4223 9.8159 5.0059 C 0 0 0 0 0 0 3.2011 10.0898 5.6564 C 0 0 0 0 0 0 3.1926 10.4837 7.0088 C 0 0 0 0 0 0 4.4254 9.3847 3.5536 C 0 0 0 0 0 0 3.7667 8.1092 3.3562 N 0 0 0 0 0 0 3.5791 7.4604 2.1705 C 0 0 0 0 0 0 3.9976 8.0567 1.0665 N 0 0 0 0 0 0 3.7993 7.3976 -0.0915 C 0 0 0 0 0 0 3.1781 6.1397 -0.1288 C 0 0 0 0 0 0 2.7854 5.6131 1.1134 C 0 0 0 0 0 0 2.9879 6.2823 2.2640 N 0 0 0 0 0 0 2.1096 4.2585 1.2286 C 0 0 0 0 0 0 2.4148 3.3543 0.0189 C 0 0 2 0 0 0 3.4819 3.1297 0.0700 H 0 0 0 0 0 0 2.1967 4.0908 -1.3179 C 0 0 0 0 0 0 2.9645 5.4124 -1.4012 C 0 0 0 0 0 0 3.3494 5.8216 -2.4933 O 0 0 0 0 0 0 1.6805 2.0492 0.0768 C 0 0 0 0 0 0 2.2204 0.7933 0.1954 C 0 0 0 0 0 0 1.2389 -0.2401 0.2220 C 0 0 0 0 0 0 -0.0397 0.2409 0.1229 C 0 0 0 0 0 0 -0.0639 1.9766 -0.0062 S 0 0 0 0 0 0 4.3994 10.9055 8.7521 H 0 0 0 0 0 0 6.5567 10.4187 7.6101 H 0 0 0 0 0 0 6.5745 9.7218 5.2261 H 0 0 0 0 0 0 2.2697 9.9990 5.1155 H 0 0 0 0 0 0 2.2558 10.6946 7.5039 H 0 0 0 0 0 0 5.4479 9.3171 3.1798 H 0 0 0 0 0 0 3.9215 10.1428 2.9524 H 0 0 0 0 0 0 3.4585 7.6070 4.1715 H 0 0 0 0 0 0 4.1429 7.8887 -0.9905 H 0 0 0 0 0 0 1.0367 4.4319 1.3159 H 0 0 0 0 0 0 2.4240 3.7693 2.1516 H 0 0 0 0 0 0 2.5086 3.4561 -2.1478 H 0 0 0 0 0 0 1.1382 4.3037 -1.4671 H 0 0 0 0 0 0 3.2775 0.5786 0.2636 H 0 0 0 0 0 0 1.5028 -1.2845 0.3113 H 0 0 0 0 0 0 -0.9676 -0.3137 0.1165 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC00193874 > 16_R_21_18_15_17 > -120.048 > 0.000114899 > 1 > 16_R_21_18_15_17 > 16_R_21_18_15_17 > ZINC00193874-35 $$$$ ZINC00193877 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -10.0367 0.4719 7.7465 C 0 0 0 0 0 0 -9.7320 1.6479 7.0339 C 0 0 0 0 0 0 -9.3453 1.5715 5.6815 C 0 0 0 0 0 0 -9.2640 0.3192 5.0376 C 0 0 0 0 0 0 -9.5677 -0.8568 5.7539 C 0 0 0 0 0 0 -9.9542 -0.7802 7.1065 C 0 0 0 0 0 0 -8.8398 0.2418 3.5853 C 0 0 0 0 0 0 -7.4780 0.6945 3.3843 N 0 0 0 0 0 0 -6.8091 0.7733 2.1974 C 0 0 0 0 0 0 -7.4639 0.4461 1.0958 N 0 0 0 0 0 0 -6.7832 0.5340 -0.0634 C 0 0 0 0 0 0 -5.4445 0.9532 -0.1041 C 0 0 0 0 0 0 -4.8623 1.2665 1.1360 C 0 0 0 0 0 0 -5.5538 1.1759 2.2876 N 0 0 0 0 0 0 -3.4196 1.7255 1.2473 C 0 0 0 0 0 0 -2.5745 1.2778 0.0392 C 0 0 1 0 0 0 -2.5173 0.1892 0.0961 H 0 0 0 0 0 0 -3.2697 1.6000 -1.2986 C 0 0 0 0 0 0 -4.6941 1.0451 -1.3777 C 0 0 0 0 0 0 -5.1589 0.7223 -2.4676 O 0 0 0 0 0 0 -1.1716 1.8020 0.0930 C 0 0 0 0 0 0 -0.0140 1.0752 0.2144 C 0 0 0 0 0 0 1.1587 1.8855 0.2356 C 0 0 0 0 0 0 0.8808 3.2225 0.1296 C 0 0 0 0 0 0 -0.8305 3.5138 0.0006 S 0 0 0 0 0 0 -10.3335 0.5301 8.7837 H 0 0 0 0 0 0 -9.7952 2.6087 7.5239 H 0 0 0 0 0 0 -9.1122 2.4748 5.1356 H 0 0 0 0 0 0 -9.5032 -1.8205 5.2694 H 0 0 0 0 0 0 -10.1868 -1.6825 7.6533 H 0 0 0 0 0 0 -9.5115 0.8535 2.9814 H 0 0 0 0 0 0 -8.9313 -0.7809 3.2170 H 0 0 0 0 0 0 -6.9335 0.9257 4.1978 H 0 0 0 0 0 0 -7.3223 0.2656 -0.9604 H 0 0 0 0 0 0 -2.9839 1.3442 2.1720 H 0 0 0 0 0 0 -3.4251 2.8127 1.3288 H 0 0 0 0 0 0 -3.3167 2.6778 -1.4535 H 0 0 0 0 0 0 -2.6915 1.1894 -2.1270 H 0 0 0 0 0 0 0.0349 -0.0019 0.2883 H 0 0 0 0 0 0 2.1498 1.4639 0.3263 H 0 0 0 0 0 0 1.5720 4.0535 0.1182 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC00193877 > 16_S_21_18_15_17 > -120.048 > 0.000137089 > 1 > 16_S_21_18_15_17 > 16_S_21_18_15_17 > ZINC00193877-36 $$$$ ZINC00197803 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.5408 -1.8929 0.1217 C 0 0 0 0 0 0 1.0026 -0.4574 -0.0218 C 0 0 0 0 0 0 0.0831 0.5496 -0.3797 C 0 0 0 0 0 0 0.5146 1.8832 -0.5160 C 0 0 0 0 0 0 1.8643 2.2184 -0.2952 C 0 0 0 0 0 0 2.7871 1.2106 0.0575 C 0 0 0 0 0 0 2.3554 -0.1235 0.1937 C 0 0 0 0 0 0 2.3605 3.9056 -0.4780 S 0 0 0 0 0 0 4.0233 4.0895 0.2522 C 0 0 0 0 0 0 4.5367 5.5296 0.3309 C 0 0 0 0 0 0 5.6502 5.7376 0.8062 O 0 0 0 0 0 0 3.7221 6.4873 -0.1328 N 0 0 0 0 0 0 3.9378 7.8795 -0.1806 C 0 0 0 0 0 0 2.9649 8.6356 -0.6922 N 0 0 0 0 0 0 3.2995 9.9823 -0.6821 N 0 0 0 0 0 0 4.5166 10.2141 -0.1637 C 0 0 0 0 0 0 5.3642 8.7575 0.3643 S 0 0 0 0 0 0 5.1241 11.5441 -0.0305 C 0 0 0 0 0 0 6.4134 11.7172 0.5285 C 0 0 0 0 0 0 6.9768 13.0032 0.6467 C 0 0 0 0 0 0 6.2597 14.1317 0.2081 C 0 0 0 0 0 0 4.9776 13.9731 -0.3492 C 0 0 0 0 0 0 4.4144 12.6874 -0.4672 C 0 0 0 0 0 0 0.6266 -2.4130 -0.8326 H 0 0 0 0 0 0 1.1433 -2.4249 0.8586 H 0 0 0 0 0 0 -0.4998 -1.9372 0.4447 H 0 0 0 0 0 0 -0.9552 0.3055 -0.5522 H 0 0 0 0 0 0 -0.1935 2.6514 -0.7904 H 0 0 0 0 0 0 3.8283 1.4370 0.2225 H 0 0 0 0 0 0 3.0689 -0.8893 0.4621 H 0 0 0 0 0 0 4.0147 3.6779 1.2619 H 0 0 0 0 0 0 4.7366 3.5063 -0.3303 H 0 0 0 0 0 0 2.8358 6.1675 -0.4961 H 0 0 0 0 0 0 6.9894 10.8722 0.8745 H 0 0 0 0 0 0 7.9616 13.1235 1.0749 H 0 0 0 0 0 0 6.6924 15.1179 0.2990 H 0 0 0 0 0 0 4.4238 14.8372 -0.6871 H 0 0 0 0 0 0 3.4284 12.5829 -0.8977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00197803 > -7.57938 > 5.51742e-05 > 1 > ZINC00197803-37 $$$$ ZINC00198425 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -2.5013 2.6134 -0.3552 C 0 0 0 0 0 0 -1.0197 2.4518 -0.2008 C 0 0 0 0 0 0 -0.2757 1.2496 -0.0055 C 0 0 0 0 0 0 -0.3597 -0.1652 0.1340 C 0 0 0 0 0 0 0.8847 -0.7411 0.2913 C 0 0 0 0 0 0 2.1798 0.4632 0.2858 S 0 0 0 0 0 0 0.9934 1.7079 0.0663 C 0 0 0 0 0 0 1.0125 3.0859 -0.0733 N 0 0 0 0 0 0 -0.2610 3.5391 -0.2522 N 0 0 0 0 0 0 2.1090 3.9843 -0.0722 C 0 0 0 0 0 0 3.2559 3.7241 0.7109 C 0 0 0 0 0 0 4.3424 4.6212 0.7031 C 0 0 0 0 0 0 4.2892 5.7870 -0.0847 C 0 0 0 0 0 0 3.1463 6.0581 -0.8610 C 0 0 0 0 0 0 2.0598 5.1613 -0.8525 C 0 0 0 0 0 0 1.2380 -2.1632 0.4782 C 0 0 0 0 0 0 0.3657 -2.9888 0.7367 O 0 0 0 0 0 0 2.5187 -2.5071 0.3161 N 0 0 0 0 0 0 3.0287 -3.8609 0.4450 C 0 0 0 0 0 0 4.5082 -3.9154 0.2288 C 0 0 0 0 0 0 5.4172 -4.9365 0.2486 C 0 0 0 0 0 0 6.6847 -4.3555 -0.0344 C 0 0 0 0 0 0 6.4578 -3.0198 -0.2068 C 0 0 0 0 0 0 5.1367 -2.7337 -0.0497 O 0 0 0 0 0 0 -2.9042 3.2709 0.4151 H 0 0 0 0 0 0 -2.7474 3.0448 -1.3254 H 0 0 0 0 0 0 -3.0131 1.6545 -0.2764 H 0 0 0 0 0 0 -1.2924 -0.7097 0.1131 H 0 0 0 0 0 0 3.3051 2.8454 1.3349 H 0 0 0 0 0 0 5.2149 4.4175 1.3068 H 0 0 0 0 0 0 5.1214 6.4763 -0.0891 H 0 0 0 0 0 0 3.0993 6.9545 -1.4621 H 0 0 0 0 0 0 1.1842 5.3752 -1.4487 H 0 0 0 0 0 0 3.1986 -1.7985 0.0857 H 0 0 0 0 0 0 2.7860 -4.2457 1.4368 H 0 0 0 0 0 0 2.5255 -4.5061 -0.2768 H 0 0 0 0 0 0 5.1957 -5.9761 0.4432 H 0 0 0 0 0 0 7.6420 -4.8518 -0.1035 H 0 0 0 0 0 0 7.0912 -2.1742 -0.4347 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 M END > ZINC00198425 > -6.44268 > 7.82683e-05 > 1 > ZINC00198425-38 $$$$ ZINC00223744 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 9.1329 -5.9740 -4.8021 C 0 0 0 0 0 0 8.0354 -6.0432 -5.6820 C 0 0 0 0 0 0 6.7843 -5.5267 -5.2907 C 0 0 0 0 0 0 6.6251 -4.9441 -4.0160 C 0 0 0 0 0 0 7.7293 -4.8698 -3.1401 C 0 0 0 0 0 0 8.9801 -5.3864 -3.5314 C 0 0 0 0 0 0 5.2813 -4.3734 -3.6051 C 0 0 0 0 0 0 4.9505 -4.7043 -2.2669 O 0 0 0 0 0 0 3.7920 -4.2752 -1.7476 C 0 0 0 0 0 0 2.9830 -3.5889 -2.3708 O 0 0 0 0 0 0 3.6569 -4.7095 -0.4247 N 0 0 0 0 0 0 4.6180 -5.6330 0.1958 C 0 0 0 0 0 0 4.0108 -6.0722 1.5254 C 0 0 0 0 0 0 3.0104 -4.9849 1.8608 C 0 0 0 0 0 0 2.5306 -4.4360 0.5033 C 0 0 1 0 0 0 1.6900 -5.0388 0.1564 H 0 0 0 0 0 0 1.9963 -2.9868 0.6877 C 0 0 0 0 0 0 1.3987 -2.7176 1.7287 O 0 0 0 0 0 0 2.1811 -2.0870 -0.2902 N 0 0 0 0 0 0 1.8304 -0.7126 -0.3419 C 0 0 0 0 0 0 1.7258 -0.1229 -1.6197 C 0 0 0 0 0 0 1.4033 1.2419 -1.7513 C 0 0 0 0 0 0 1.1919 2.0297 -0.6053 C 0 0 0 0 0 0 1.3069 1.4539 0.6729 C 0 0 0 0 0 0 1.6294 0.0893 0.8080 C 0 0 0 0 0 0 0.8838 3.3412 -0.7331 F 0 0 0 0 0 0 10.0925 -6.3701 -5.1025 H 0 0 0 0 0 0 8.1538 -6.4918 -6.6579 H 0 0 0 0 0 0 5.9476 -5.5813 -5.9722 H 0 0 0 0 0 0 7.6171 -4.4181 -2.1649 H 0 0 0 0 0 0 9.8225 -5.3309 -2.8570 H 0 0 0 0 0 0 4.5064 -4.7493 -4.2750 H 0 0 0 0 0 0 5.3124 -3.2889 -3.7197 H 0 0 0 0 0 0 4.8289 -6.4975 -0.4369 H 0 0 0 0 0 0 5.5581 -5.1046 0.3642 H 0 0 0 0 0 0 3.4824 -7.0170 1.3893 H 0 0 0 0 0 0 4.7578 -6.2209 2.3062 H 0 0 0 0 0 0 3.5188 -4.2048 2.4315 H 0 0 0 0 0 0 2.1861 -5.3486 2.4760 H 0 0 0 0 0 0 2.5306 -2.4903 -1.1563 H 0 0 0 0 0 0 1.8855 -0.7155 -2.5093 H 0 0 0 0 0 0 1.3171 1.6889 -2.7303 H 0 0 0 0 0 0 1.1495 2.0623 1.5507 H 0 0 0 0 0 0 1.7229 -0.3206 1.8026 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00223744 > 15_S_11_17_14_16 > -5.20105 > 0.000143148 > 1 > 15_S_11_17_14_16 > 15_S_11_17_14_16 > ZINC00223744-39 $$$$ ZINC00223936 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.2474 0.5250 1.7747 C 0 0 0 0 0 0 -2.2462 -0.4845 0.6706 C 0 0 0 0 0 0 -3.2941 -1.2703 0.4230 N 0 0 0 0 0 0 -2.8589 -2.0406 -0.6438 C 0 0 0 0 0 0 -3.5125 -3.0624 -1.3588 C 0 0 0 0 0 0 -2.8744 -3.7211 -2.4346 C 0 0 0 0 0 0 -1.5471 -3.3662 -2.7882 C 0 0 0 0 0 0 -0.8720 -2.3443 -2.0885 C 0 0 0 0 0 0 -1.5318 -1.6948 -1.0302 C 0 0 0 0 0 0 -1.1875 -0.6812 -0.1514 N 0 0 0 0 0 0 0.0013 0.0647 -0.0281 C 0 0 0 0 0 0 0.0761 1.3680 -0.5628 C 0 0 0 0 0 0 1.2693 2.1078 -0.4449 C 0 0 0 0 0 0 2.3870 1.5431 0.2019 C 0 0 0 0 0 0 2.3140 0.2390 0.7282 C 0 0 0 0 0 0 1.1225 -0.5022 0.6121 C 0 0 0 0 0 0 3.3903 -0.3016 1.3453 F 0 0 0 0 0 0 -3.6060 -4.8150 -3.1566 C 0 0 0 0 0 0 -4.4452 -5.5075 -2.5858 O 0 0 0 0 0 0 -3.3329 -4.9225 -4.4568 N 0 0 0 0 0 0 -3.9493 -5.8889 -5.3474 C 0 0 0 0 0 0 -3.3916 -5.7996 -6.7328 C 0 0 0 0 0 0 -3.6504 -6.4829 -7.8884 C 0 0 0 0 0 0 -2.7907 -5.9375 -8.8822 C 0 0 0 0 0 0 -2.0681 -4.9593 -8.2607 C 0 0 0 0 0 0 -2.4211 -4.8618 -6.9500 O 0 0 0 0 0 0 -2.1850 1.5329 1.3654 H 0 0 0 0 0 0 -3.1663 0.4463 2.3564 H 0 0 0 0 0 0 -1.4033 0.3574 2.4435 H 0 0 0 0 0 0 -4.5142 -3.3474 -1.0727 H 0 0 0 0 0 0 -1.0347 -3.8859 -3.5867 H 0 0 0 0 0 0 0.1380 -2.0657 -2.3481 H 0 0 0 0 0 0 -0.7788 1.7997 -1.0644 H 0 0 0 0 0 0 1.3288 3.1066 -0.8523 H 0 0 0 0 0 0 3.3047 2.1055 0.2942 H 0 0 0 0 0 0 1.0745 -1.5028 1.0161 H 0 0 0 0 0 0 -2.6767 -4.2782 -4.8682 H 0 0 0 0 0 0 -3.7960 -6.8944 -4.9522 H 0 0 0 0 0 0 -5.0269 -5.7193 -5.3708 H 0 0 0 0 0 0 -4.3718 -7.2790 -8.0040 H 0 0 0 0 0 0 -2.7108 -6.2241 -9.9210 H 0 0 0 0 0 0 -1.3006 -4.2715 -8.5864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC00223936 > -15.3875 > 0.000103621 > 1 > ZINC00223936-40 $$$$ ZINC00223936 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.2573 0.4279 2.0248 C 0 0 0 0 0 0 -2.2464 -0.5319 0.8795 C 0 0 0 0 0 0 -2.8770 -2.1467 -0.5616 C 0 0 0 0 0 0 -3.5353 -3.1498 -1.2651 C 0 0 0 0 0 0 -2.8704 -3.7010 -2.3854 C 0 0 0 0 0 0 -1.5741 -3.2561 -2.7462 C 0 0 0 0 0 0 -0.9181 -2.2313 -2.0265 C 0 0 0 0 0 0 -1.5966 -1.6956 -0.9361 C 0 0 0 0 0 0 -1.2361 -0.6960 -0.0289 N 0 0 0 0 0 0 -0.0204 0.0182 -0.0451 C 0 0 0 0 0 0 -0.0041 1.3760 -0.4270 C 0 0 0 0 0 0 1.2135 2.0847 -0.4466 C 0 0 0 0 0 0 2.4130 1.4379 -0.0874 C 0 0 0 0 0 0 2.3963 0.0825 0.2921 C 0 0 0 0 0 0 1.1809 -0.6281 0.3141 C 0 0 0 0 0 0 3.5469 -0.5417 0.6320 F 0 0 0 0 0 0 -3.5482 -4.8113 -3.1369 C 0 0 0 0 0 0 -4.3267 -5.5574 -2.5518 O 0 0 0 0 0 0 -3.3154 -4.8772 -4.4494 N 0 0 0 0 0 0 -3.8924 -5.8775 -5.3328 C 0 0 0 0 0 0 -3.3647 -5.7315 -6.7240 C 0 0 0 0 0 0 -3.5920 -6.4157 -7.8852 C 0 0 0 0 0 0 -2.7885 -5.7966 -8.8823 C 0 0 0 0 0 0 -2.1275 -4.7777 -8.2582 C 0 0 0 0 0 0 -2.4660 -4.7228 -6.9400 O 0 0 0 0 0 0 -2.3526 1.4508 1.6591 H 0 0 0 0 0 0 -3.0868 0.2230 2.7017 H 0 0 0 0 0 0 -1.3278 0.3516 2.5906 H 0 0 0 0 0 0 -4.5113 -3.5296 -0.9884 H 0 0 0 0 0 0 -1.0603 -3.7183 -3.5810 H 0 0 0 0 0 0 0.0706 -1.8864 -2.3002 H 0 0 0 0 0 0 -0.9168 1.8815 -0.7096 H 0 0 0 0 0 0 1.2312 3.1254 -0.7380 H 0 0 0 0 0 0 3.3492 1.9780 -0.1015 H 0 0 0 0 0 0 1.1855 -1.6658 0.6136 H 0 0 0 0 0 0 -2.7369 -4.1940 -4.9126 H 0 0 0 0 0 0 -3.6670 -6.8771 -4.9565 H 0 0 0 0 0 0 -4.9793 -5.7785 -5.3374 H 0 0 0 0 0 0 -4.2560 -7.2602 -8.0058 H 0 0 0 0 0 0 -2.7049 -6.0633 -9.9268 H 0 0 0 0 0 0 -1.4162 -4.0348 -8.5917 H 0 0 0 0 0 0 -3.2416 -1.4073 0.5614 N 0 3 0 0 0 0 -4.1021 -1.4873 1.0878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 42 2 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC00223936 > 8.14892 > 6.65516e-05 > 1 > ZINC00223936-41 $$$$ ZINC00235783 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -1.6090 2.8235 2.4974 C 0 0 0 0 0 0 -2.0265 2.0252 1.2590 C 0 0 1 0 0 0 -2.9829 2.3954 0.8827 H 0 0 0 0 0 0 -1.0459 2.2368 0.1986 N 0 0 0 0 0 0 0.0757 1.4948 0.1289 C 0 0 0 0 0 0 1.3209 2.1462 0.2315 C 0 0 0 0 0 0 2.5167 1.4160 0.1063 C 0 0 0 0 0 0 2.4689 0.0300 -0.1282 C 0 0 0 0 0 0 1.2251 -0.6223 -0.2284 C 0 0 0 0 0 0 0.0139 0.0961 -0.0970 C 0 0 0 0 0 0 -1.2871 -0.5967 -0.1586 C 0 0 0 0 0 0 -2.3612 -0.2529 0.6941 C 0 0 0 0 0 0 -3.5315 -0.9199 0.6559 N 0 0 0 0 0 0 -3.5850 -1.8906 -0.2543 C 0 0 0 0 0 0 -2.6146 -2.2568 -1.1080 N 0 0 0 0 0 0 -1.4428 -1.6032 -1.0568 N 0 0 0 0 0 0 -5.1326 -2.7666 -0.3370 S 0 0 0 0 0 0 -4.7593 -4.0918 -1.5215 C 0 0 0 0 0 0 -5.9745 -4.9851 -1.6826 C 0 0 0 0 0 0 -6.1638 -6.0859 -0.8208 C 0 0 0 0 0 0 -7.2940 -6.9137 -0.9682 C 0 0 0 0 0 0 -8.2400 -6.6421 -1.9756 C 0 0 0 0 0 0 -8.0571 -5.5405 -2.8338 C 0 0 0 0 0 0 -6.9272 -4.7123 -2.6868 C 0 0 0 0 0 0 -2.2432 0.7061 1.6697 O 0 0 0 0 0 0 -0.6646 2.4450 2.8902 H 0 0 0 0 0 0 -1.4939 3.8782 2.2458 H 0 0 0 0 0 0 -2.3722 2.7295 3.2705 H 0 0 0 0 0 0 -1.4713 2.3345 -0.7145 H 0 0 0 0 0 0 1.3623 3.2124 0.4024 H 0 0 0 0 0 0 3.4688 1.9205 0.1860 H 0 0 0 0 0 0 3.3851 -0.5347 -0.2269 H 0 0 0 0 0 0 1.2006 -1.6894 -0.3980 H 0 0 0 0 0 0 -4.4801 -3.6622 -2.4843 H 0 0 0 0 0 0 -3.9102 -4.6771 -1.1664 H 0 0 0 0 0 0 -5.4454 -6.2953 -0.0414 H 0 0 0 0 0 0 -7.4368 -7.7553 -0.3059 H 0 0 0 0 0 0 -9.1078 -7.2758 -2.0870 H 0 0 0 0 0 0 -8.7854 -5.3286 -3.6031 H 0 0 0 0 0 0 -6.7962 -3.8648 -3.3441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00235783 > 2_S_25_4_1_3 > 27.0185 > 0.000108018 > 1 > 2_S_25_4_1_3 > 2_S_25_4_1_3 > ZINC00235783-42 $$$$ ZINC00235785 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.5618 5.9057 2.5371 C 0 0 0 0 0 0 0.3318 5.9057 1.2934 C 0 0 2 0 0 0 0.4539 6.9261 0.9230 H 0 0 0 0 0 0 -0.3233 5.1475 0.2320 N 0 0 0 0 0 0 -0.1981 3.8090 0.1528 C 0 0 0 0 0 0 -1.3589 3.0172 0.2572 C 0 0 0 0 0 0 -1.2793 1.6192 0.1225 C 0 0 0 0 0 0 -0.0359 1.0097 -0.1233 C 0 0 0 0 0 0 1.1252 1.7998 -0.2252 C 0 0 0 0 0 0 1.0633 3.2057 -0.0844 C 0 0 0 0 0 0 2.2872 4.0270 -0.1480 C 0 0 0 0 0 0 2.4952 5.1308 0.7107 C 0 0 0 0 0 0 3.6349 5.8487 0.6705 N 0 0 0 0 0 0 4.5109 5.4442 -0.2476 C 0 0 0 0 0 0 4.3714 4.4213 -1.1071 N 0 0 0 0 0 0 3.2429 3.6956 -1.0539 N 0 0 0 0 0 0 6.0125 6.3968 -0.3330 S 0 0 0 0 0 0 6.9982 5.4506 -1.5294 C 0 0 0 0 0 0 8.3579 6.1023 -1.6943 C 0 0 0 0 0 0 8.5604 7.0776 -2.6935 C 0 0 0 0 0 0 9.8226 7.6847 -2.8440 C 0 0 0 0 0 0 10.8853 7.3211 -1.9944 C 0 0 0 0 0 0 10.6850 6.3523 -0.9920 C 0 0 0 0 0 0 9.4231 5.7448 -0.8411 C 0 0 0 0 0 0 1.5997 5.4724 1.6938 O 0 0 0 0 0 0 -0.1145 6.5296 3.3117 H 0 0 0 0 0 0 -1.5477 6.3030 2.2940 H 0 0 0 0 0 0 -0.6708 4.8919 2.9241 H 0 0 0 0 0 0 -0.2144 5.5746 -0.6791 H 0 0 0 0 0 0 -2.3177 3.4822 0.4367 H 0 0 0 0 0 0 -2.1726 1.0169 0.2035 H 0 0 0 0 0 0 0.0297 -0.0640 -0.2293 H 0 0 0 0 0 0 2.0767 1.3195 -0.4036 H 0 0 0 0 0 0 7.1162 4.4236 -1.1816 H 0 0 0 0 0 0 6.4821 5.4131 -2.4895 H 0 0 0 0 0 0 7.7474 7.3658 -3.3441 H 0 0 0 0 0 0 9.9744 8.4318 -3.6094 H 0 0 0 0 0 0 11.8527 7.7885 -2.1085 H 0 0 0 0 0 0 11.4983 6.0773 -0.3363 H 0 0 0 0 0 0 9.2736 5.0075 -0.0655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00235785 > 2_R_25_4_1_3 > 27.0185 > 0.000117726 > 1 > 2_R_25_4_1_3 > 2_R_25_4_1_3 > ZINC00235785-43 $$$$ ZINC00249681 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.0261 3.8809 1.2927 C 0 0 0 0 0 0 1.1994 3.0095 1.6053 C 0 0 0 0 0 0 1.8580 3.3608 2.9477 C 0 0 0 0 0 0 0.8906 1.5487 1.4973 C 0 0 0 0 0 0 0.0146 0.9323 2.3003 N 0 0 0 0 0 0 -0.1102 -0.4187 2.0095 N 0 0 0 0 0 0 0.6710 -0.7834 0.9864 C 0 0 0 0 0 0 1.6569 0.5012 0.3079 S 0 0 0 0 0 0 0.7650 -2.1068 0.4984 N 0 0 0 0 0 0 -0.0664 -3.1402 0.6988 C 0 0 0 0 0 0 -1.1315 -3.0930 1.3090 O 0 0 0 0 0 0 0.4029 -4.4155 0.0594 C 0 0 0 0 0 0 1.7069 -4.8912 0.3338 C 0 0 0 0 0 0 2.1693 -6.0902 -0.2417 C 0 0 0 0 0 0 1.3305 -6.8254 -1.0983 C 0 0 0 0 0 0 0.0309 -6.3625 -1.3752 C 0 0 0 0 0 0 -0.4445 -5.1648 -0.7961 C 0 0 0 0 0 0 -1.7026 -4.7141 -1.1121 O 0 0 0 0 0 0 -2.7620 -5.5244 -0.7950 C 0 0 0 0 0 0 -3.5386 -6.0875 -1.8274 C 0 0 0 0 0 0 -4.6323 -6.9200 -1.5180 C 0 0 0 0 0 0 -4.9561 -7.1866 -0.1731 C 0 0 0 0 0 0 -4.1878 -6.6173 0.8613 C 0 0 0 0 0 0 -3.0940 -5.7859 0.5508 C 0 0 0 0 0 0 -0.8262 3.7058 2.0133 H 0 0 0 0 0 0 0.2230 4.9416 1.3223 H 0 0 0 0 0 0 -0.4221 3.6595 0.3012 H 0 0 0 0 0 0 1.9378 3.2256 0.8323 H 0 0 0 0 0 0 2.7673 2.7794 3.1027 H 0 0 0 0 0 0 2.1259 4.4163 2.9939 H 0 0 0 0 0 0 1.1861 3.1504 3.7810 H 0 0 0 0 0 0 1.5389 -2.2966 -0.1138 H 0 0 0 0 0 0 2.3543 -4.3472 1.0068 H 0 0 0 0 0 0 3.1640 -6.4506 -0.0204 H 0 0 0 0 0 0 1.6804 -7.7467 -1.5412 H 0 0 0 0 0 0 -0.6089 -6.9292 -2.0360 H 0 0 0 0 0 0 -3.2917 -5.8784 -2.8576 H 0 0 0 0 0 0 -5.2244 -7.3506 -2.3122 H 0 0 0 0 0 0 -5.7966 -7.8222 0.0657 H 0 0 0 0 0 0 -4.4376 -6.8124 1.8940 H 0 0 0 0 0 0 -2.5104 -5.3420 1.3447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00249681 > 1.08482 > 0.000112757 > 1 > ZINC00249681-44 $$$$ ZINC00250205 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 7.3813 4.3307 -5.5220 C 0 0 0 0 0 0 6.8875 3.8287 -4.3804 C 0 0 0 0 0 0 7.3185 2.5034 -3.7725 C 0 0 0 0 0 0 7.9227 2.6777 -2.4298 N 0 0 0 0 0 0 9.2768 2.8090 -2.3526 C 0 0 0 0 0 0 10.0259 2.8180 -3.3339 O 0 0 0 0 0 0 9.8573 2.9284 -0.9747 C 0 0 0 0 0 0 11.2495 3.0426 -0.7677 C 0 0 0 0 0 0 11.7609 3.1488 0.5403 C 0 0 0 0 0 0 10.8817 3.1410 1.6402 C 0 0 0 0 0 0 9.4931 3.0275 1.4330 C 0 0 0 0 0 0 8.9758 2.9206 0.1258 C 0 0 0 0 0 0 7.5948 2.8150 -0.0560 N 0 0 0 0 0 0 7.1067 2.7124 -1.2565 C 0 0 0 0 0 0 5.3068 2.6108 -1.5761 S 0 0 0 0 0 0 4.6456 2.7595 0.1092 C 0 0 0 0 0 0 3.1526 2.7130 0.0838 C 0 0 0 0 0 0 2.4880 1.7310 -0.5558 N 0 0 0 0 0 0 2.9252 0.9856 -1.0724 H 0 0 0 0 0 0 1.1375 1.9800 -0.3912 C 0 0 0 0 0 0 -0.0370 1.3345 -0.8153 C 0 0 0 0 0 0 -1.2839 1.8835 -0.4533 C 0 0 0 0 0 0 -1.3423 3.0619 0.3216 C 0 0 0 0 0 0 -0.1553 3.7015 0.7409 C 0 0 0 0 0 0 1.1031 3.1716 0.3912 C 0 0 0 0 0 0 2.3812 3.6183 0.6825 N 0 0 0 0 0 0 7.0351 5.2773 -5.9111 H 0 0 0 0 0 0 8.1416 3.8067 -6.0839 H 0 0 0 0 0 0 6.1297 4.3872 -3.8489 H 0 0 0 0 0 0 8.0227 2.0235 -4.4554 H 0 0 0 0 0 0 6.4826 1.8055 -3.7729 H 0 0 0 0 0 0 11.9247 3.0486 -1.6122 H 0 0 0 0 0 0 12.8263 3.2366 0.6985 H 0 0 0 0 0 0 11.2719 3.2235 2.6441 H 0 0 0 0 0 0 8.8253 3.0249 2.2826 H 0 0 0 0 0 0 4.9730 3.7022 0.5503 H 0 0 0 0 0 0 5.0218 1.9513 0.7368 H 0 0 0 0 0 0 0.0096 0.4338 -1.4077 H 0 0 0 0 0 0 -2.2000 1.4023 -0.7693 H 0 0 0 0 0 0 -2.3019 3.4783 0.5960 H 0 0 0 0 0 0 -0.1938 4.6024 1.3326 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC00250205 > 1.23851 > 8.45871e-05 > 1 > ZINC00250205-45 $$$$ ZINC00258285 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.6805 0.0551 -0.4795 C 0 0 0 0 0 0 -3.1732 0.1371 -0.2494 C 0 0 0 0 0 0 -2.4974 -0.8853 -0.1730 O 0 0 0 0 0 0 -2.5138 1.4132 -0.1167 N 0 0 0 0 0 0 -3.2389 2.6048 -0.1931 C 0 0 0 0 0 0 -2.3908 3.6650 -0.0373 C 0 0 0 0 0 0 -1.0649 3.1475 0.1454 C 0 0 0 0 0 0 -1.1652 1.7213 0.0930 C 0 0 0 0 0 0 -0.0215 0.9080 0.2422 C 0 0 0 0 0 0 1.2414 1.4918 0.4452 C 0 0 0 0 0 0 1.3612 2.8913 0.4988 C 0 0 0 0 0 0 0.2216 3.7057 0.3505 C 0 0 0 0 0 0 -2.8113 5.0706 -0.0606 C 0 0 0 0 0 0 -1.9736 6.0302 0.0933 N 0 0 0 0 0 0 -2.4534 7.2959 0.0595 N 0 0 0 0 0 0 -1.6860 8.3917 0.1649 C 0 0 0 0 0 0 -0.4629 8.3644 0.2913 O 0 0 0 0 0 0 -2.4466 9.6856 0.1285 C 0 0 0 0 0 0 -3.5159 9.8806 1.0350 C 0 0 0 0 0 0 -4.2392 11.0888 1.0450 C 0 0 0 0 0 0 -3.8979 12.1170 0.1481 C 0 0 0 0 0 0 -2.8347 11.9343 -0.7557 C 0 0 0 0 0 0 -2.1054 10.7281 -0.7727 C 0 0 0 0 0 0 -0.8418 10.5658 -1.9435 Cl 0 0 0 0 0 0 -4.9554 0.5552 -1.4077 H 0 0 0 0 0 0 -4.9893 -0.9877 -0.5550 H 0 0 0 0 0 0 -5.2214 0.5070 0.3513 H 0 0 0 0 0 0 -4.3068 2.6199 -0.3525 H 0 0 0 0 0 0 -0.1137 -0.1677 0.2001 H 0 0 0 0 0 0 2.1169 0.8673 0.5587 H 0 0 0 0 0 0 2.3305 3.3455 0.6534 H 0 0 0 0 0 0 0.3334 4.7802 0.3931 H 0 0 0 0 0 0 -3.8706 5.2818 -0.2147 H 0 0 0 0 0 0 -3.4464 7.4023 -0.0701 H 0 0 0 0 0 0 -3.7721 9.1078 1.7458 H 0 0 0 0 0 0 -5.0488 11.2314 1.7471 H 0 0 0 0 0 0 -4.4473 13.0475 0.1544 H 0 0 0 0 0 0 -2.5741 12.7235 -1.4459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 M END > ZINC00258285 > 24.1954 > 0.000115243 > 1 > ZINC00258285-46 $$$$ ZINC00268443 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 6.2379 -0.7426 -4.1740 C 0 0 0 0 0 0 5.2004 -1.1546 -3.1737 C 0 0 0 0 0 0 4.2131 -2.1693 -3.2651 C 0 0 0 0 0 0 3.5185 -2.1479 -2.0925 C 0 0 0 0 0 0 4.1015 -1.1360 -1.3449 N 0 0 0 0 0 0 5.1258 -0.5367 -2.0046 N 0 0 0 0 0 0 3.7616 -0.6738 -0.0076 C 0 0 0 0 0 0 2.3821 -0.0356 0.0333 C 0 0 0 0 0 0 1.3876 -0.5425 0.8953 C 0 0 0 0 0 0 0.1074 0.0441 0.9202 C 0 0 0 0 0 0 -0.1912 1.1510 0.0963 C 0 0 0 0 0 0 0.8058 1.6492 -0.7752 C 0 0 0 0 0 0 2.0861 1.0630 -0.8000 C 0 0 0 0 0 0 -1.5665 1.7526 0.1274 C 0 0 0 0 0 0 -2.5514 1.0555 0.3607 O 0 0 0 0 0 0 -1.5977 3.0854 -0.0262 N 0 0 0 0 0 0 -2.7255 3.9514 -0.0559 C 0 0 0 0 0 0 -4.0530 3.5192 -0.2813 C 0 0 0 0 0 0 -5.0789 4.4792 -0.3030 C 0 0 0 0 0 0 -4.7472 5.8288 -0.1030 C 0 0 0 0 0 0 -3.4860 6.2517 0.1028 N 0 0 0 0 0 0 -2.5064 5.3304 0.1246 C 0 0 0 0 0 0 2.3684 -2.9724 -1.6143 C 0 0 0 0 0 0 3.9428 -3.2263 -4.6030 Cl 0 0 0 0 0 0 7.2031 -1.1895 -3.9376 H 0 0 0 0 0 0 5.9613 -1.0577 -5.1799 H 0 0 0 0 0 0 6.3636 0.3400 -4.1882 H 0 0 0 0 0 0 4.5027 0.0540 0.3266 H 0 0 0 0 0 0 3.8190 -1.5209 0.6763 H 0 0 0 0 0 0 1.5963 -1.3864 1.5372 H 0 0 0 0 0 0 -0.6532 -0.3560 1.5770 H 0 0 0 0 0 0 0.5966 2.4721 -1.4433 H 0 0 0 0 0 0 2.8425 1.4466 -1.4718 H 0 0 0 0 0 0 -0.6911 3.5232 -0.0756 H 0 0 0 0 0 0 -4.3060 2.4840 -0.4509 H 0 0 0 0 0 0 -6.1041 4.1853 -0.4716 H 0 0 0 0 0 0 -5.5138 6.5896 -0.1145 H 0 0 0 0 0 0 -1.5087 5.7098 0.2916 H 0 0 0 0 0 0 1.4549 -2.3781 -1.5871 H 0 0 0 0 0 0 2.1954 -3.8213 -2.2756 H 0 0 0 0 0 0 2.5535 -3.3604 -0.6131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00268443 > -27.5815 > 0.000113397 > 1 > ZINC00268443-47 $$$$ ZINC00279344 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.8625 3.2314 -1.3892 C 0 0 0 0 0 0 1.2979 1.8415 -0.9738 C 0 0 0 0 0 0 1.5022 1.5411 0.3873 C 0 0 0 0 0 0 1.9032 0.2489 0.7777 C 0 0 0 0 0 0 2.0982 -0.7635 -0.1928 C 0 0 0 0 0 0 1.8979 -0.4523 -1.5548 C 0 0 0 0 0 0 1.4968 0.8400 -1.9443 C 0 0 0 0 0 0 2.5159 -2.0873 0.1135 N 0 0 0 0 0 0 2.5531 -2.7372 1.2902 C 0 0 0 0 0 0 2.2015 -2.2580 2.3649 O 0 0 0 0 0 0 3.0680 -4.1768 1.2580 C 0 0 0 0 0 0 3.3046 -4.8721 -0.4166 S 0 0 0 0 0 0 3.8520 -6.4907 0.0256 C 0 0 0 0 0 0 4.0826 -6.8951 1.2739 N 0 0 0 0 0 0 4.4954 -8.2016 1.1652 N 0 0 0 0 0 0 4.4946 -8.4845 -0.1417 C 0 0 0 0 0 0 4.0800 -7.4434 -0.8993 N 0 0 0 0 0 0 3.9085 -7.3611 -2.3414 C 0 0 0 0 0 0 4.8961 -9.7949 -0.6489 C 0 0 0 0 0 0 4.3611 -10.9646 -0.0675 C 0 0 0 0 0 0 4.7350 -12.2342 -0.5503 C 0 0 0 0 0 0 5.6498 -12.3409 -1.6156 C 0 0 0 0 0 0 6.1940 -11.1783 -2.1949 C 0 0 0 0 0 0 5.8198 -9.9088 -1.7116 C 0 0 0 0 0 0 1.2183 3.4692 -2.3920 H 0 0 0 0 0 0 -0.2255 3.3014 -1.3842 H 0 0 0 0 0 0 1.2583 3.9831 -0.7056 H 0 0 0 0 0 0 1.3541 2.2996 1.1423 H 0 0 0 0 0 0 2.0598 0.0631 1.8294 H 0 0 0 0 0 0 2.0448 -1.2046 -2.3157 H 0 0 0 0 0 0 1.3421 1.0578 -2.9911 H 0 0 0 0 0 0 2.7916 -2.6608 -0.6699 H 0 0 0 0 0 0 4.0139 -4.2094 1.7997 H 0 0 0 0 0 0 2.3640 -4.8020 1.8085 H 0 0 0 0 0 0 4.8054 -6.9376 -2.7933 H 0 0 0 0 0 0 3.7245 -8.3507 -2.7600 H 0 0 0 0 0 0 3.0538 -6.7297 -2.5845 H 0 0 0 0 0 0 3.6634 -10.8841 0.7545 H 0 0 0 0 0 0 4.3223 -13.1256 -0.0998 H 0 0 0 0 0 0 5.9389 -13.3151 -1.9836 H 0 0 0 0 0 0 6.9028 -11.2613 -3.0063 H 0 0 0 0 0 0 6.2508 -9.0218 -2.1522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00279344 > -0.54878 > 5.86999e-05 > 1 > ZINC00279344-48 $$$$ ZINC00279346 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.8495 2.3661 -1.6464 C 0 0 0 0 0 0 2.6348 2.7674 -0.2647 N 0 0 0 0 0 0 3.4050 3.5395 0.5354 C 0 0 0 0 0 0 2.9029 3.6639 1.7686 N 0 0 0 0 0 0 1.7249 2.9556 1.7751 N 0 0 0 0 0 0 1.6097 2.4475 0.5488 C 0 0 0 0 0 0 0.2623 1.4479 0.0024 S 0 0 0 0 0 0 -0.7171 1.4047 1.5454 C 0 0 0 0 0 0 -2.0134 0.5970 1.4638 C 0 0 0 0 0 0 -2.7231 0.5132 2.4623 O 0 0 0 0 0 0 -2.2927 0.0232 0.2823 N 0 0 0 0 0 0 -3.3929 -0.7778 -0.1235 C 0 0 0 0 0 0 -4.4796 -1.1429 0.7090 C 0 0 0 0 0 0 -5.5216 -1.9442 0.2012 C 0 0 0 0 0 0 -5.4892 -2.3864 -1.1353 C 0 0 0 0 0 0 -4.4111 -2.0257 -1.9659 C 0 0 0 0 0 0 -3.3696 -1.2254 -1.4603 C 0 0 0 0 0 0 -2.3338 -0.8807 -2.2640 F 0 0 0 0 0 0 4.6597 4.1784 0.1440 C 0 0 0 0 0 0 5.7975 4.0514 0.9697 C 0 0 0 0 0 0 7.0150 4.6574 0.6017 C 0 0 0 0 0 0 7.1000 5.3975 -0.5933 C 0 0 0 0 0 0 5.9667 5.5355 -1.4178 C 0 0 0 0 0 0 4.7493 4.9293 -1.0492 C 0 0 0 0 0 0 2.3209 3.0482 -2.3122 H 0 0 0 0 0 0 3.9128 2.3773 -1.8855 H 0 0 0 0 0 0 2.4798 1.3532 -1.8072 H 0 0 0 0 0 0 -0.1066 0.9858 2.3462 H 0 0 0 0 0 0 -0.9709 2.4241 1.8382 H 0 0 0 0 0 0 -1.6024 0.1897 -0.4385 H 0 0 0 0 0 0 -4.5405 -0.8240 1.7381 H 0 0 0 0 0 0 -6.3473 -2.2188 0.8422 H 0 0 0 0 0 0 -6.2894 -3.0008 -1.5223 H 0 0 0 0 0 0 -4.3786 -2.3605 -2.9919 H 0 0 0 0 0 0 5.7318 3.4884 1.8903 H 0 0 0 0 0 0 7.8819 4.5569 1.2391 H 0 0 0 0 0 0 8.0333 5.8649 -0.8738 H 0 0 0 0 0 0 6.0303 6.1110 -2.3302 H 0 0 0 0 0 0 3.8808 5.0496 -1.6800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00279346 > -5.29886 > 0.000137404 > 1 > ZINC00279346-49 $$$$ ZINC00290115 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -6.4046 2.7735 0.6322 C 0 0 0 0 0 0 -6.0204 1.6636 1.4094 C 0 0 0 0 0 0 -4.6739 1.2505 1.4329 C 0 0 0 0 0 0 -3.7068 1.9471 0.6781 C 0 0 0 0 0 0 -2.3574 1.5384 0.6969 C 0 0 0 0 0 0 -1.3855 2.2260 -0.0623 C 0 0 0 0 0 0 -1.7803 3.3473 -0.8319 C 0 0 0 0 0 0 -3.1266 3.7588 -0.8536 C 0 0 0 0 0 0 -4.0940 3.0630 -0.1028 C 0 0 0 0 0 0 -5.4431 3.4728 -0.1231 C 0 0 0 0 0 0 -0.0435 1.7616 0.0263 N 0 0 0 0 0 0 0.9959 2.0009 -0.7919 C 0 0 0 0 0 0 0.9420 2.6796 -1.8136 O 0 0 0 0 0 0 2.3303 1.3510 -0.4028 C 0 0 1 0 0 0 2.2259 0.8496 0.5601 H 0 0 0 0 0 0 2.7830 0.3495 -1.4740 C 0 0 0 0 0 0 3.9666 1.0288 -2.1376 C 0 0 0 0 0 0 4.5418 0.5051 -3.0899 O 0 0 0 0 0 0 4.2852 2.1897 -1.5313 N 0 0 0 0 0 0 3.4759 2.3796 -0.3304 C 0 0 0 0 0 0 5.3253 3.1085 -1.8974 C 0 0 0 0 0 0 5.8177 3.1951 -3.2249 C 0 0 0 0 0 0 6.8296 4.1155 -3.5609 C 0 0 0 0 0 0 7.3621 4.9688 -2.5797 C 0 0 0 0 0 0 6.8785 4.9038 -1.2617 C 0 0 0 0 0 0 5.8662 3.9845 -0.9231 C 0 0 0 0 0 0 8.3344 5.8532 -2.9023 F 0 0 0 0 0 0 -7.4378 3.0892 0.6143 H 0 0 0 0 0 0 -6.7596 1.1282 1.9875 H 0 0 0 0 0 0 -4.3904 0.3973 2.0316 H 0 0 0 0 0 0 -2.0750 0.6854 1.2957 H 0 0 0 0 0 0 -1.0683 3.9156 -1.4114 H 0 0 0 0 0 0 -3.4096 4.6139 -1.4497 H 0 0 0 0 0 0 -5.7459 4.3230 -0.7168 H 0 0 0 0 0 0 0.1408 1.1257 0.7846 H 0 0 0 0 0 0 3.1103 -0.5908 -1.0312 H 0 0 0 0 0 0 2.0179 0.1259 -2.2196 H 0 0 0 0 0 0 3.1106 3.4075 -0.2767 H 0 0 0 0 0 0 4.0880 2.1974 0.5536 H 0 0 0 0 0 0 5.4233 2.5690 -4.0117 H 0 0 0 0 0 0 7.1968 4.1706 -4.5748 H 0 0 0 0 0 0 7.2882 5.5637 -0.5116 H 0 0 0 0 0 0 5.5236 3.9640 0.0999 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00290115 > 14_S_12_20_16_15 > 15.387 > 9.11646e-05 > 1 > 14_S_12_20_16_15 > 14_S_12_20_16_15 > ZINC00290115-50 $$$$ ZINC00290118 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -6.0575 4.1576 0.2342 C 0 0 0 0 0 0 -5.1665 5.0477 0.8644 C 0 0 0 0 0 0 -3.7941 4.7388 0.9375 C 0 0 0 0 0 0 -3.3084 3.5374 0.3806 C 0 0 0 0 0 0 -1.9352 3.2255 0.4520 C 0 0 0 0 0 0 -1.4437 2.0169 -0.1000 C 0 0 0 0 0 0 -2.3452 1.1381 -0.7385 C 0 0 0 0 0 0 -3.7172 1.4458 -0.8123 C 0 0 0 0 0 0 -4.2047 2.6432 -0.2535 C 0 0 0 0 0 0 -5.5779 2.9567 -0.3244 C 0 0 0 0 0 0 -0.0718 1.6399 -0.0857 N 0 0 0 0 0 0 0.9288 2.0961 0.6875 C 0 0 0 0 0 0 0.8046 2.9429 1.5679 O 0 0 0 0 0 0 2.3131 1.4827 0.4389 C 0 0 2 0 0 0 2.2662 0.8087 -0.4172 H 0 0 0 0 0 0 2.8067 0.7271 1.6802 C 0 0 0 0 0 0 3.9248 1.5982 2.2221 C 0 0 0 0 0 0 4.5109 1.2985 3.2607 O 0 0 0 0 0 0 4.1784 2.6495 1.4175 N 0 0 0 0 0 0 3.3877 2.5599 0.1928 C 0 0 0 0 0 0 5.1443 3.6914 1.6216 C 0 0 0 0 0 0 5.5969 4.0525 2.9165 C 0 0 0 0 0 0 6.5352 5.0886 3.0903 C 0 0 0 0 0 0 7.0321 5.7854 1.9759 C 0 0 0 0 0 0 6.5865 5.4478 0.6865 C 0 0 0 0 0 0 5.6479 4.4123 0.5099 C 0 0 0 0 0 0 7.9337 6.7809 2.1427 F 0 0 0 0 0 0 -7.1099 4.3958 0.1797 H 0 0 0 0 0 0 -5.5350 5.9682 1.2936 H 0 0 0 0 0 0 -3.1174 5.4260 1.4246 H 0 0 0 0 0 0 -1.2736 3.9320 0.9297 H 0 0 0 0 0 0 -1.9965 0.2133 -1.1738 H 0 0 0 0 0 0 -4.3933 0.7586 -1.2994 H 0 0 0 0 0 0 -6.2686 2.2800 -0.8059 H 0 0 0 0 0 0 0.1735 0.8923 -0.7135 H 0 0 0 0 0 0 2.0406 0.5885 2.4453 H 0 0 0 0 0 0 3.2078 -0.2521 1.4205 H 0 0 0 0 0 0 4.0322 2.2640 -0.6357 H 0 0 0 0 0 0 2.9550 3.5322 -0.0524 H 0 0 0 0 0 0 5.2269 3.5530 3.7998 H 0 0 0 0 0 0 6.8728 5.3529 4.0813 H 0 0 0 0 0 0 6.9686 5.9881 -0.1668 H 0 0 0 0 0 0 5.3326 4.1820 -0.4961 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00290118 > 14_R_12_20_16_15 > 15.307 > 0.000113627 > 1 > 14_R_12_20_16_15 > 14_R_12_20_16_15 > ZINC00290118-51 $$$$ ZINC00303204 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.3507 3.2061 -0.7598 C 0 0 0 0 0 0 1.6521 1.7774 -0.3571 C 0 0 0 0 0 0 1.3153 1.3194 0.9319 C 0 0 0 0 0 0 1.5955 -0.0077 1.3107 C 0 0 0 0 0 0 2.2152 -0.8962 0.3990 C 0 0 0 0 0 0 2.5584 -0.4263 -0.8869 C 0 0 0 0 0 0 2.2777 0.9007 -1.2649 C 0 0 0 0 0 0 2.5449 -2.2455 0.7020 N 0 0 0 0 0 0 2.1728 -3.0244 1.7333 C 0 0 0 0 0 0 1.4289 -2.6708 2.6442 O 0 0 0 0 0 0 2.7222 -4.4516 1.7422 C 0 0 0 0 0 0 3.7441 -4.8908 0.2919 S 0 0 0 0 0 0 4.1288 -6.5584 0.7213 C 0 0 0 0 0 0 3.7366 -7.1875 1.8355 N 0 0 0 0 0 0 4.2575 -8.4757 1.7618 N 0 0 0 0 0 0 4.9284 -8.5323 0.6081 C 0 0 0 0 0 0 4.8663 -7.3677 -0.0537 N 0 0 0 0 0 0 5.4528 -7.0632 -1.2985 C 0 0 0 0 0 0 4.8481 -7.5132 -2.4909 C 0 0 0 0 0 0 5.4386 -7.2142 -3.7343 C 0 0 0 0 0 0 6.6321 -6.4674 -3.7868 C 0 0 0 0 0 0 7.2362 -6.0182 -2.5960 C 0 0 0 0 0 0 6.6481 -6.3158 -1.3512 C 0 0 0 0 0 0 5.6627 -9.7329 0.1100 C 0 0 0 0 0 0 1.1824 3.2817 -1.8344 H 0 0 0 0 0 0 0.4568 3.5719 -0.2537 H 0 0 0 0 0 0 2.1856 3.8553 -0.4953 H 0 0 0 0 0 0 0.8412 1.9828 1.6408 H 0 0 0 0 0 0 1.3293 -0.3153 2.3104 H 0 0 0 0 0 0 3.0378 -1.0817 -1.5991 H 0 0 0 0 0 0 2.5455 1.2414 -2.2545 H 0 0 0 0 0 0 3.1246 -2.7252 0.0288 H 0 0 0 0 0 0 3.3117 -4.5830 2.6503 H 0 0 0 0 0 0 1.8789 -5.1401 1.8079 H 0 0 0 0 0 0 3.9307 -8.0835 -2.4556 H 0 0 0 0 0 0 4.9748 -7.5562 -4.6485 H 0 0 0 0 0 0 7.0837 -6.2374 -4.7416 H 0 0 0 0 0 0 8.1508 -5.4441 -2.6374 H 0 0 0 0 0 0 7.1143 -5.9680 -0.4402 H 0 0 0 0 0 0 6.7013 -9.4787 -0.1015 H 0 0 0 0 0 0 5.6445 -10.5230 0.8611 H 0 0 0 0 0 0 5.1954 -10.1075 -0.8003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00303204 > 4.36943 > 6.62756e-05 > 1 > ZINC00303204-52 $$$$ ZINC00304220 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.9336 6.7301 -0.5293 C 0 0 0 0 0 0 3.9982 5.5861 -0.3279 C 0 0 0 0 0 0 2.6412 5.4475 -0.3440 C 0 0 0 0 0 0 2.3812 4.0836 -0.0279 C 0 0 0 0 0 0 3.5269 3.4349 0.1310 N 0 0 0 0 0 0 4.5527 4.3734 -0.0628 O 0 0 0 0 0 0 1.1201 3.3709 0.1846 C 0 0 0 0 0 0 0.7162 3.0934 1.5080 C 0 0 0 0 0 0 -0.4896 2.4108 1.7613 C 0 0 0 0 0 0 -1.2996 1.9965 0.6875 C 0 0 0 0 0 0 -0.9009 2.2639 -0.6363 C 0 0 0 0 0 0 0.3052 2.9468 -0.8923 C 0 0 0 0 0 0 0.7490 3.2614 -2.5333 Cl 0 0 0 0 0 0 1.6514 6.5500 -0.5392 C 0 0 0 0 0 0 1.8669 7.6721 -0.0887 O 0 0 0 0 0 0 0.5767 6.2569 -1.2799 N 0 0 0 0 0 0 -0.4921 7.1977 -1.5941 C 0 0 0 0 0 0 -0.1084 8.1262 -2.7576 C 0 0 0 0 0 0 -1.2356 9.0740 -3.1175 C 0 0 0 0 0 0 -2.1379 8.7471 -4.1519 C 0 0 0 0 0 0 -3.1874 9.6280 -4.4784 C 0 0 0 0 0 0 -3.3388 10.8371 -3.7723 C 0 0 0 0 0 0 -2.4400 11.1655 -2.7390 C 0 0 0 0 0 0 -1.3901 10.2856 -2.4118 C 0 0 0 0 0 0 5.9717 6.4015 -0.4801 H 0 0 0 0 0 0 4.7698 7.1954 -1.5009 H 0 0 0 0 0 0 4.7810 7.4889 0.2382 H 0 0 0 0 0 0 1.3428 3.4064 2.3313 H 0 0 0 0 0 0 -0.7893 2.2024 2.7790 H 0 0 0 0 0 0 -2.2240 1.4700 0.8785 H 0 0 0 0 0 0 -1.5207 1.9418 -1.4604 H 0 0 0 0 0 0 0.5170 5.3362 -1.6895 H 0 0 0 0 0 0 -1.3854 6.6285 -1.8528 H 0 0 0 0 0 0 -0.7442 7.7851 -0.7087 H 0 0 0 0 0 0 0.7735 8.7141 -2.4977 H 0 0 0 0 0 0 0.1630 7.5403 -3.6367 H 0 0 0 0 0 0 -2.0297 7.8217 -4.6990 H 0 0 0 0 0 0 -3.8764 9.3766 -5.2716 H 0 0 0 0 0 0 -4.1434 11.5129 -4.0234 H 0 0 0 0 0 0 -2.5551 12.0930 -2.1969 H 0 0 0 0 0 0 -0.7043 10.5431 -1.6167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00304220 > 4.11423 > 0.000111264 > 1 > ZINC00304220-53 $$$$ ZINC00305387 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.5979 1.8411 -0.2964 C 0 0 0 0 0 0 1.0025 1.3678 -1.6088 C 0 0 0 0 0 0 1.7903 1.3787 -2.7788 C 0 0 0 0 0 0 1.2485 0.9425 -4.0014 C 0 0 0 0 0 0 -0.0833 0.4940 -4.0563 C 0 0 0 0 0 0 -0.8734 0.4813 -2.8909 C 0 0 0 0 0 0 -0.3370 0.9189 -1.6537 C 0 0 0 0 0 0 -1.0461 0.9359 -0.4722 O 0 0 0 0 0 0 -2.4044 0.4985 -0.4877 C 0 0 0 0 0 0 -2.9922 0.6075 0.9208 C 0 0 0 0 0 0 -4.1609 0.2806 1.1168 O 0 0 0 0 0 0 -2.1601 1.0653 1.8661 N 0 0 0 0 0 0 -2.4129 1.2734 3.2354 C 0 0 0 0 0 0 -1.4256 1.7317 4.0009 N 0 0 0 0 0 0 -1.8059 1.9058 5.3393 C 0 0 0 0 0 0 -3.1191 1.5413 5.5666 C 0 0 0 0 0 0 -3.9134 1.0008 4.1074 S 0 0 0 0 0 0 -3.8738 1.5474 6.8565 C 0 0 0 0 0 0 -0.8130 2.4228 6.2887 C 0 0 0 0 0 0 -1.1765 3.3684 7.2727 C 0 0 0 0 0 0 -0.2200 3.8562 8.1851 C 0 0 0 0 0 0 1.1111 3.4023 8.1198 C 0 0 0 0 0 0 1.4846 2.4632 7.1396 C 0 0 0 0 0 0 0.5261 1.9776 6.2283 C 0 0 0 0 0 0 1.5709 1.0384 0.4408 H 0 0 0 0 0 0 2.6341 2.1578 -0.4158 H 0 0 0 0 0 0 1.0279 2.6849 0.0933 H 0 0 0 0 0 0 2.8142 1.7220 -2.7446 H 0 0 0 0 0 0 1.8545 0.9521 -4.8960 H 0 0 0 0 0 0 -0.5008 0.1587 -4.9946 H 0 0 0 0 0 0 -1.8899 0.1296 -2.9766 H 0 0 0 0 0 0 -3.0011 1.1147 -1.1619 H 0 0 0 0 0 0 -2.4719 -0.5407 -0.8127 H 0 0 0 0 0 0 -1.2317 1.2892 1.5413 H 0 0 0 0 0 0 -4.3114 2.5277 7.0449 H 0 0 0 0 0 0 -4.6835 0.8175 6.8395 H 0 0 0 0 0 0 -3.2223 1.2965 7.6941 H 0 0 0 0 0 0 -2.1918 3.7321 7.3230 H 0 0 0 0 0 0 -0.5073 4.5813 8.9327 H 0 0 0 0 0 0 1.8457 3.7764 8.8184 H 0 0 0 0 0 0 2.5058 2.1149 7.0850 H 0 0 0 0 0 0 0.8172 1.2568 5.4778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00305387 > -5.62453 > 0.000123866 > 1 > ZINC00305387-54 $$$$ ZINC00310110 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 5.7194 4.9437 -1.2087 C 0 0 0 0 0 0 5.1104 4.4456 -2.3764 C 0 0 0 0 0 0 3.8712 3.7802 -2.2959 C 0 0 0 0 0 0 3.2406 3.5934 -1.0468 C 0 0 0 0 0 0 3.8453 4.1202 0.1184 C 0 0 0 0 0 0 5.0847 4.7854 0.0383 C 0 0 0 0 0 0 1.9032 2.9073 -0.9836 C 0 0 0 0 0 0 0.9960 3.3306 -1.6998 O 0 0 0 0 0 0 1.7411 1.8637 -0.1273 N 0 0 0 0 0 0 0.4063 1.3016 0.1443 C 0 0 0 0 0 0 0.3310 -0.1821 -0.2565 C 0 0 0 0 0 0 1.4261 -1.0068 0.4421 C 0 0 0 0 0 0 2.7998 -0.3723 0.1569 C 0 0 0 0 0 0 2.8355 1.1223 0.5290 C 0 0 0 0 0 0 1.3870 -2.4714 -0.0180 C 0 0 0 0 0 0 1.6227 -2.7399 -1.1934 O 0 0 0 0 0 0 1.1063 -3.3818 0.9308 N 0 0 0 0 0 0 0.9943 -4.7947 0.8182 C 0 0 0 0 0 0 1.0753 -5.5463 2.0110 C 0 0 0 0 0 0 0.9560 -6.9495 1.9815 C 0 0 0 0 0 0 0.7462 -7.6140 0.7599 C 0 0 0 0 0 0 0.6518 -6.8746 -0.4324 C 0 0 0 0 0 0 0.7708 -5.4712 -0.4067 C 0 0 0 0 0 0 0.6307 -8.9618 0.7339 F 0 0 0 0 0 0 6.6680 5.4573 -1.2717 H 0 0 0 0 0 0 5.5895 4.5791 -3.3358 H 0 0 0 0 0 0 3.3993 3.4105 -3.1959 H 0 0 0 0 0 0 3.3570 4.0164 1.0767 H 0 0 0 0 0 0 5.5455 5.1814 0.9318 H 0 0 0 0 0 0 -0.3916 1.8489 -0.3611 H 0 0 0 0 0 0 0.2013 1.4096 1.2098 H 0 0 0 0 0 0 -0.6545 -0.5808 -0.0116 H 0 0 0 0 0 0 0.4316 -0.2670 -1.3407 H 0 0 0 0 0 0 1.2495 -0.9684 1.5179 H 0 0 0 0 0 0 3.5798 -0.9068 0.7010 H 0 0 0 0 0 0 3.0444 -0.4797 -0.9021 H 0 0 0 0 0 0 2.7378 1.2445 1.6082 H 0 0 0 0 0 0 3.8256 1.4956 0.2707 H 0 0 0 0 0 0 1.0033 -3.0102 1.8606 H 0 0 0 0 0 0 1.2368 -5.0572 2.9603 H 0 0 0 0 0 0 1.0245 -7.5221 2.8943 H 0 0 0 0 0 0 0.4851 -7.3865 -1.3684 H 0 0 0 0 0 0 0.6796 -4.9368 -1.3404 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00310110 > 32.5585 > 0.000128001 > 1 > ZINC00310110-55 $$$$ ZINC00310240 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.0852 4.8465 3.6289 C 0 0 0 0 0 0 0.0992 4.3274 4.1861 C 0 0 0 0 0 0 1.0707 3.7385 3.3529 C 0 0 0 0 0 0 0.8581 3.6492 1.9601 C 0 0 0 0 0 0 -0.3219 4.1970 1.4047 C 0 0 0 0 0 0 -1.2938 4.7858 2.2377 C 0 0 0 0 0 0 1.9198 3.0445 1.0824 C 0 0 0 0 0 0 3.0672 3.4818 1.1695 O 0 0 0 0 0 0 1.5706 2.0568 0.2159 N 0 0 0 0 0 0 0.3121 1.2872 0.2637 C 0 0 0 0 0 0 0.5847 -0.2195 0.4333 C 0 0 0 0 0 0 1.5449 -0.7577 -0.6431 C 0 0 0 0 0 0 2.8274 0.0924 -0.6512 C 0 0 0 0 0 0 2.5061 1.5875 -0.8214 C 0 0 0 0 0 0 1.8691 -2.2393 -0.4036 C 0 0 0 0 0 0 2.3812 -2.5796 0.6597 O 0 0 0 0 0 0 1.5505 -3.0787 -1.4017 N 0 0 0 0 0 0 1.7034 -4.4900 -1.5029 C 0 0 0 0 0 0 2.4378 -5.2798 -0.5833 C 0 0 0 0 0 0 2.5435 -6.6724 -0.7663 C 0 0 0 0 0 0 1.9238 -7.2910 -1.8678 C 0 0 0 0 0 0 1.1992 -6.5130 -2.7898 C 0 0 0 0 0 0 1.0908 -5.1205 -2.6107 C 0 0 0 0 0 0 0.1982 -4.1906 -3.7646 Cl 0 0 0 0 0 0 -1.8282 5.3014 4.2681 H 0 0 0 0 0 0 0.2670 4.3863 5.2519 H 0 0 0 0 0 0 1.9854 3.3527 3.7818 H 0 0 0 0 0 0 -0.4822 4.1680 0.3364 H 0 0 0 0 0 0 -2.1961 5.1979 1.8093 H 0 0 0 0 0 0 -0.2397 1.4685 -0.6593 H 0 0 0 0 0 0 -0.3483 1.5893 1.0754 H 0 0 0 0 0 0 1.0055 -0.3946 1.4258 H 0 0 0 0 0 0 -0.3566 -0.7701 0.4042 H 0 0 0 0 0 0 1.0598 -0.6542 -1.6149 H 0 0 0 0 0 0 3.3800 -0.0530 0.2795 H 0 0 0 0 0 0 3.4911 -0.2359 -1.4524 H 0 0 0 0 0 0 3.4391 2.1542 -0.8343 H 0 0 0 0 0 0 2.0489 1.7603 -1.7961 H 0 0 0 0 0 0 1.0960 -2.6573 -2.1977 H 0 0 0 0 0 0 2.9353 -4.8449 0.2700 H 0 0 0 0 0 0 3.1046 -7.2649 -0.0576 H 0 0 0 0 0 0 2.0064 -8.3595 -2.0065 H 0 0 0 0 0 0 0.7249 -6.9837 -3.6383 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 M END > ZINC00310240 > 31.4756 > 6.48085e-05 > 1 > ZINC00310240-56 $$$$ ZINC00314249 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.2923 -0.4852 12.7527 C 0 0 0 0 0 0 2.0904 -0.3504 11.2576 C 0 0 0 0 0 0 2.9869 -0.9682 10.3640 C 0 0 0 0 0 0 2.8003 -0.8400 8.9740 C 0 0 0 0 0 0 1.7177 -0.0928 8.4551 C 0 0 0 0 0 0 0.8238 0.5260 9.3616 C 0 0 0 0 0 0 1.0095 0.3985 10.7522 C 0 0 0 0 0 0 1.5447 0.0258 7.0020 C 0 0 0 0 0 0 2.3576 -0.5296 6.0917 N 0 0 0 0 0 0 1.9665 -0.2622 4.7872 N 0 0 0 0 0 0 0.8630 0.4916 4.7399 C 0 0 0 0 0 0 0.2048 0.9411 6.3033 S 0 0 0 0 0 0 0.2374 0.9191 3.5416 N 0 0 0 0 0 0 0.5877 0.6798 2.2672 C 0 0 0 0 0 0 1.5598 0.0156 1.9178 O 0 0 0 0 0 0 -0.3287 1.3060 1.2123 C 0 0 0 0 0 0 0.1043 1.0081 -0.2343 C 0 0 0 0 0 0 -0.8318 1.6477 -1.2420 C 0 0 0 0 0 0 -1.9610 0.9419 -1.7072 C 0 0 0 0 0 0 -2.8350 1.5396 -2.6361 C 0 0 0 0 0 0 -2.5834 2.8447 -3.1019 C 0 0 0 0 0 0 -1.4570 3.5520 -2.6387 C 0 0 0 0 0 0 -0.5826 2.9549 -1.7098 C 0 0 0 0 0 0 2.9331 0.3170 13.1195 H 0 0 0 0 0 0 1.3402 -0.4343 13.2816 H 0 0 0 0 0 0 2.7613 -1.4387 12.9976 H 0 0 0 0 0 0 3.8223 -1.5429 10.7377 H 0 0 0 0 0 0 3.4983 -1.3218 8.3037 H 0 0 0 0 0 0 -0.0150 1.1066 9.0098 H 0 0 0 0 0 0 0.3180 0.8792 11.4293 H 0 0 0 0 0 0 -0.5860 1.4817 3.6698 H 0 0 0 0 0 0 -0.3518 2.3851 1.3676 H 0 0 0 0 0 0 -1.3429 0.9376 1.3692 H 0 0 0 0 0 0 0.1349 -0.0694 -0.4059 H 0 0 0 0 0 0 1.1196 1.3692 -0.4075 H 0 0 0 0 0 0 -2.1595 -0.0603 -1.3552 H 0 0 0 0 0 0 -3.6975 0.9957 -2.9930 H 0 0 0 0 0 0 -3.2527 3.3021 -3.8161 H 0 0 0 0 0 0 -1.2622 4.5522 -2.9976 H 0 0 0 0 0 0 0.2804 3.5030 -1.3598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00314249 > 0.848504 > 0.000112788 > 1 > ZINC00314249-57 $$$$ ZINC00317993 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -2.3740 5.7979 -0.3512 C 0 0 0 0 0 0 -3.2596 4.5796 -0.1701 C 0 0 0 0 0 0 -4.6319 4.6557 -0.1036 C 0 0 0 0 0 0 -5.3731 3.4555 0.0624 C 0 0 0 0 0 0 -4.8038 2.2553 0.1536 N 0 0 0 0 0 0 -3.4668 2.1938 0.0896 C 0 0 0 0 0 0 -2.6784 3.3511 -0.0717 N 0 0 0 0 0 0 -1.3392 3.0555 -0.1118 N 0 0 0 0 0 0 -1.2946 1.7410 0.0194 C 0 0 0 0 0 0 -2.5810 1.1611 0.1483 C 0 0 0 0 0 0 -0.0347 0.9400 0.0334 C 0 0 0 0 0 0 -0.0129 -0.2827 0.1657 O 0 0 0 0 0 0 1.0563 1.6903 -0.1136 N 0 0 0 0 0 0 2.4215 1.1984 -0.1407 C 0 0 0 0 0 0 3.4087 2.3047 0.0483 C 0 0 0 0 0 0 3.3317 3.3678 0.9137 C 0 0 0 0 0 0 4.4551 4.2418 0.8310 C 0 0 0 0 0 0 5.3760 3.8333 -0.0973 C 0 0 0 0 0 0 4.8805 2.3624 -0.8880 S 0 0 0 0 0 0 -6.8502 3.4706 0.1479 C 0 0 0 0 0 0 -7.5293 4.5417 0.7746 C 0 0 0 0 0 0 -8.9364 4.5689 0.8475 C 0 0 0 0 0 0 -9.6901 3.5196 0.2907 C 0 0 0 0 0 0 -9.0330 2.4447 -0.3353 C 0 0 0 0 0 0 -7.6260 2.4239 -0.4041 C 0 0 0 0 0 0 -1.7836 5.7001 -1.2627 H 0 0 0 0 0 0 -2.9611 6.7133 -0.4185 H 0 0 0 0 0 0 -1.6869 5.8906 0.4903 H 0 0 0 0 0 0 -5.1378 5.6110 -0.1924 H 0 0 0 0 0 0 -2.7904 0.1104 0.2676 H 0 0 0 0 0 0 0.8726 2.6774 -0.2270 H 0 0 0 0 0 0 2.5609 0.4493 0.6410 H 0 0 0 0 0 0 2.5942 0.6929 -1.0921 H 0 0 0 0 0 0 2.5156 3.5442 1.5999 H 0 0 0 0 0 0 4.5461 5.1246 1.4479 H 0 0 0 0 0 0 6.3135 4.2997 -0.3653 H 0 0 0 0 0 0 -6.9659 5.3484 1.2187 H 0 0 0 0 0 0 -9.4371 5.3931 1.3347 H 0 0 0 0 0 0 -10.7691 3.5366 0.3467 H 0 0 0 0 0 0 -9.6056 1.6338 -0.7619 H 0 0 0 0 0 0 -7.1306 1.5931 -0.8863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00317993 > -33.7501 > 4.54979e-05 > 1 > ZINC00317993-58 $$$$ ZINC00319304 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.5801 4.3797 -0.9881 C 0 0 0 0 0 0 3.1134 2.9571 -0.9538 C 0 0 0 0 0 0 4.4045 2.6908 -1.4586 C 0 0 0 0 0 0 4.9301 1.3852 -1.4183 C 0 0 0 0 0 0 4.1701 0.3362 -0.8685 C 0 0 0 0 0 0 2.8806 0.5934 -0.3656 C 0 0 0 0 0 0 2.3433 1.8966 -0.4125 C 0 0 0 0 0 0 0.9971 2.1158 0.1042 C 0 0 0 0 0 0 0.7316 2.1816 1.4121 N 0 0 0 0 0 0 -0.6234 2.3994 1.5121 N 0 0 0 0 0 0 -1.0695 2.4416 0.2568 C 0 0 0 0 0 0 -0.1036 2.2648 -0.6631 N 0 0 0 0 0 0 -0.2286 2.2402 -2.1108 C 0 0 0 0 0 0 -2.7527 2.6960 -0.2055 S 0 0 0 0 0 0 -3.4541 3.0528 1.4446 C 0 0 0 0 0 0 -4.9490 3.3736 1.4498 C 0 0 0 0 0 0 -5.4485 3.8566 2.4625 O 0 0 0 0 0 0 -5.6239 3.1021 0.3188 N 0 0 0 0 0 0 -6.9992 3.2788 0.0059 C 0 0 0 0 0 0 -7.3647 3.1937 -1.3551 C 0 0 0 0 0 0 -8.7092 3.3432 -1.7470 C 0 0 0 0 0 0 -9.7040 3.5735 -0.7788 C 0 0 0 0 0 0 -9.3518 3.6503 0.5816 C 0 0 0 0 0 0 -8.0077 3.5011 0.9752 C 0 0 0 0 0 0 2.2071 4.6737 -0.0060 H 0 0 0 0 0 0 3.3584 5.0890 -1.2708 H 0 0 0 0 0 0 1.7666 4.4676 -1.7080 H 0 0 0 0 0 0 5.0040 3.4884 -1.8738 H 0 0 0 0 0 0 5.9212 1.1901 -1.8021 H 0 0 0 0 0 0 4.5767 -0.6642 -0.8289 H 0 0 0 0 0 0 2.2985 -0.2107 0.0616 H 0 0 0 0 0 0 -0.9661 1.4920 -2.4022 H 0 0 0 0 0 0 -0.5532 3.2184 -2.4659 H 0 0 0 0 0 0 0.7240 1.9917 -2.5787 H 0 0 0 0 0 0 -3.2894 2.1975 2.1007 H 0 0 0 0 0 0 -2.9223 3.8979 1.8835 H 0 0 0 0 0 0 -5.0350 2.7658 -0.4288 H 0 0 0 0 0 0 -6.6159 3.0178 -2.1135 H 0 0 0 0 0 0 -8.9777 3.2812 -2.7916 H 0 0 0 0 0 0 -10.7361 3.6886 -1.0776 H 0 0 0 0 0 0 -10.1129 3.8223 1.3287 H 0 0 0 0 0 0 -7.7783 3.5552 2.0287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00319304 > 4.40451 > 4.20566e-05 > 1 > ZINC00319304-59 $$$$ ZINC00319463 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.0436 -8.6708 3.7626 C 0 0 0 0 0 0 1.2500 -7.4353 2.9108 C 0 0 0 0 0 0 1.8824 -7.5387 1.6554 C 0 0 0 0 0 0 2.0764 -6.3887 0.8653 C 0 0 0 0 0 0 1.6425 -5.1244 1.3210 C 0 0 0 0 0 0 1.0111 -5.0269 2.5818 C 0 0 0 0 0 0 0.8164 -6.1763 3.3729 C 0 0 0 0 0 0 1.8497 -3.9379 0.4907 C 0 0 0 0 0 0 2.4160 -3.8571 -0.7195 N 0 0 0 0 0 0 2.3685 -2.5300 -1.0806 N 0 0 0 0 0 0 1.7928 -1.9006 -0.0562 C 0 0 0 0 0 0 1.4246 -2.7301 0.9526 O 0 0 0 0 0 0 1.4509 -0.4518 0.0280 C 0 0 0 0 0 0 0.0349 -0.1587 -0.4982 C 0 0 0 0 0 0 -0.2877 1.2672 -0.4761 N 0 0 0 0 0 0 -0.5817 1.9605 0.6316 C 0 0 0 0 0 0 -0.5675 1.4591 1.7526 O 0 0 0 0 0 0 -0.9195 3.4059 0.4042 C 0 0 0 0 0 0 -0.0475 4.2006 -0.3776 C 0 0 0 0 0 0 -0.3170 5.5656 -0.5947 C 0 0 0 0 0 0 -1.4626 6.1523 -0.0282 C 0 0 0 0 0 0 -2.3353 5.3724 0.7534 C 0 0 0 0 0 0 -2.0737 4.0051 0.9755 C 0 0 0 0 0 0 -3.2192 3.1087 1.9133 Cl 0 0 0 0 0 0 1.9025 -8.8247 4.4162 H 0 0 0 0 0 0 0.1525 -8.5722 4.3832 H 0 0 0 0 0 0 0.9221 -9.5576 3.1400 H 0 0 0 0 0 0 2.2221 -8.4982 1.2923 H 0 0 0 0 0 0 2.5618 -6.4765 -0.0966 H 0 0 0 0 0 0 0.6729 -4.0687 2.9491 H 0 0 0 0 0 0 0.3334 -6.0852 4.3354 H 0 0 0 0 0 0 2.1928 0.1081 -0.5416 H 0 0 0 0 0 0 1.5485 -0.1384 1.0680 H 0 0 0 0 0 0 -0.7019 -0.7111 0.0888 H 0 0 0 0 0 0 -0.0564 -0.5166 -1.5244 H 0 0 0 0 0 0 -0.3564 1.7544 -1.3563 H 0 0 0 0 0 0 0.8477 3.7684 -0.8017 H 0 0 0 0 0 0 0.3589 6.1647 -1.1889 H 0 0 0 0 0 0 -1.6725 7.1999 -0.1897 H 0 0 0 0 0 0 -3.2169 5.8229 1.1858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 M END > ZINC00319463 > 13.9186 > 0.000101586 > 1 > ZINC00319463-60 $$$$ ZINC00321735 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 10.2810 -2.2799 -0.6046 C 0 0 0 0 0 0 8.9800 -2.7678 -0.2964 C 0 0 0 0 0 0 8.1234 -1.7077 -0.4159 C 0 0 0 0 0 0 8.8189 -0.5874 -0.7818 O 0 0 0 0 0 0 10.1264 -0.9535 -0.8913 C 0 0 0 0 0 0 6.6628 -1.6271 -0.2169 C 0 0 0 0 0 0 6.0222 -2.6263 0.1053 O 0 0 0 0 0 0 6.1462 -0.4055 -0.4263 N 0 0 0 0 0 0 4.8039 0.0541 -0.3391 C 0 0 0 0 0 0 3.7447 -0.6948 0.2264 C 0 0 0 0 0 0 2.4433 -0.1586 0.2819 C 0 0 0 0 0 0 2.1692 1.1335 -0.2179 C 0 0 0 0 0 0 3.2317 1.8796 -0.7750 C 0 0 0 0 0 0 4.5341 1.3472 -0.8326 C 0 0 0 0 0 0 0.8055 1.6845 -0.1608 C 0 0 0 0 0 0 -0.3596 1.0409 0.1902 C 0 0 0 0 0 0 -1.7555 2.0818 0.1220 S 0 0 0 0 0 0 -0.7015 3.3880 -0.3920 C 0 0 0 0 0 0 0.5771 3.0281 -0.4896 N 0 0 0 0 0 0 -1.1741 4.6664 -0.6647 N 0 0 0 0 0 0 -0.3609 5.8058 -1.0762 C 0 0 0 0 0 0 -1.2332 7.0552 -0.9810 C 0 0 0 0 0 0 -2.6240 6.5055 -1.2362 C 0 0 0 0 0 0 -2.5584 5.1227 -0.5916 C 0 0 0 0 0 0 11.2110 -2.8302 -0.6149 H 0 0 0 0 0 0 8.6903 -3.7714 -0.0189 H 0 0 0 0 0 0 10.8074 -0.1641 -1.1773 H 0 0 0 0 0 0 6.8367 0.2691 -0.7176 H 0 0 0 0 0 0 3.9013 -1.6826 0.6321 H 0 0 0 0 0 0 1.6582 -0.7539 0.7214 H 0 0 0 0 0 0 3.0509 2.8709 -1.1649 H 0 0 0 0 0 0 5.3218 1.9460 -1.2658 H 0 0 0 0 0 0 -0.4858 0.0115 0.4827 H 0 0 0 0 0 0 0.5332 5.8941 -0.4570 H 0 0 0 0 0 0 -0.0332 5.6420 -2.1038 H 0 0 0 0 0 0 -0.9401 7.8334 -1.6863 H 0 0 0 0 0 0 -1.1764 7.4699 0.0264 H 0 0 0 0 0 0 -2.7918 6.4060 -2.3095 H 0 0 0 0 0 0 -3.4171 7.1303 -0.8246 H 0 0 0 0 0 0 -3.2333 4.4237 -1.0876 H 0 0 0 0 0 0 -2.8502 5.1768 0.4583 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00321735 > 12.4844 > 9.80669e-05 > 1 > ZINC00321735-61 $$$$ ZINC00321799 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 10.2523 4.6035 3.3678 C 0 0 0 0 0 0 9.5036 3.4633 2.8725 N 0 0 0 0 0 0 8.2629 3.3472 2.2795 C 0 0 0 0 0 0 7.7501 2.1872 1.8863 N 0 0 0 0 0 0 6.4808 2.3157 1.3049 C 0 0 0 0 0 0 6.0572 3.6253 1.2852 C 0 0 0 0 0 0 7.2203 4.7238 1.9769 S 0 0 0 0 0 0 5.7698 1.1266 0.8161 C 0 0 0 0 0 0 4.3687 1.1573 0.6440 C 0 0 0 0 0 0 3.6810 0.0197 0.1815 C 0 0 0 0 0 0 4.3891 -1.1577 -0.1213 C 0 0 0 0 0 0 5.7911 -1.2039 0.0243 C 0 0 0 0 0 0 6.4728 -0.0596 0.5044 C 0 0 0 0 0 0 6.4400 -2.4316 -0.2795 N 0 0 0 0 0 0 7.7169 -2.6441 -0.6420 C 0 0 0 0 0 0 8.5480 -1.7523 -0.8031 O 0 0 0 0 0 0 8.0439 -4.0841 -0.8640 C 0 0 1 0 0 0 7.2320 -4.7968 -0.7330 H 0 0 0 0 0 0 9.0677 -4.4067 -1.9389 C 0 0 0 0 0 0 9.4347 -4.5476 -0.4804 C 0 0 2 0 0 0 10.1250 -3.8037 -0.0832 H 0 0 0 0 0 0 9.6507 -5.8839 0.1790 C 0 0 0 0 0 0 9.0010 -7.0550 -0.2755 C 0 0 0 0 0 0 9.2172 -8.2914 0.3636 C 0 0 0 0 0 0 10.0859 -8.3720 1.4675 C 0 0 0 0 0 0 10.7367 -7.2136 1.9303 C 0 0 0 0 0 0 10.5186 -5.9788 1.2890 C 0 0 0 0 0 0 10.4387 5.3158 2.5631 H 0 0 0 0 0 0 9.6959 5.1121 4.1561 H 0 0 0 0 0 0 11.2124 4.2846 3.7746 H 0 0 0 0 0 0 9.9736 2.5730 2.9507 H 0 0 0 0 0 0 5.1317 4.0143 0.8940 H 0 0 0 0 0 0 3.8102 2.0505 0.8804 H 0 0 0 0 0 0 2.6078 0.0502 0.0614 H 0 0 0 0 0 0 3.8442 -2.0209 -0.4750 H 0 0 0 0 0 0 7.5435 -0.0773 0.6455 H 0 0 0 0 0 0 5.8538 -3.2497 -0.2683 H 0 0 0 0 0 0 8.9005 -5.3016 -2.5329 H 0 0 0 0 0 0 9.5055 -3.5726 -2.4854 H 0 0 0 0 0 0 8.3290 -7.0179 -1.1195 H 0 0 0 0 0 0 8.7165 -9.1793 0.0058 H 0 0 0 0 0 0 10.2533 -9.3199 1.9581 H 0 0 0 0 0 0 11.4045 -7.2708 2.7776 H 0 0 0 0 0 0 11.0255 -5.0982 1.6572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00321799 > 17_S_15_20_19_18 > 20_S_22_17_19_21 > -8.34045 > 5.25685e-05 > 1 > 17_S_15_20_19_18 > 20_S_22_17_19_21 > 17_S_15_20_19_18 > 20_S_22_17_19_21 > ZINC00321799-62 $$$$ ZINC00341049 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 12.9923 -2.5776 4.0448 C 0 0 0 0 0 0 12.9788 -2.2416 2.8708 C 0 0 0 0 0 0 12.9580 -1.8559 1.4478 C 0 0 0 0 0 0 12.0882 -2.7160 0.6391 N 0 0 0 0 0 0 12.6291 -3.8723 0.0419 C 0 0 0 0 0 0 13.8080 -4.2090 0.1210 O 0 0 0 0 0 0 11.5159 -4.9068 -0.9426 S 0 0 0 0 0 0 9.9203 -4.3790 -0.2853 C 0 0 0 0 0 0 9.8219 -2.9191 0.0417 C 0 0 0 0 0 0 10.8233 -2.2084 0.4329 N 0 0 0 0 0 0 8.4847 -2.2967 -0.0621 C 0 0 0 0 0 0 8.3778 -0.9623 -0.5074 C 0 0 0 0 0 0 7.1068 -0.3626 -0.6009 C 0 0 0 0 0 0 5.9435 -1.0851 -0.2552 C 0 0 0 0 0 0 6.0680 -2.4178 0.2110 C 0 0 0 0 0 0 7.3347 -3.0263 0.3072 C 0 0 0 0 0 0 4.6999 -0.4059 -0.3614 N 0 0 0 0 0 0 3.4548 -0.9092 -0.4077 C 0 0 0 0 0 0 3.1814 -2.1065 -0.4684 O 0 0 0 0 0 0 2.3708 0.1266 -0.4969 C 0 0 0 0 0 0 1.2173 -0.1316 -1.2700 C 0 0 0 0 0 0 0.1860 0.8241 -1.3569 C 0 0 0 0 0 0 0.2954 2.0429 -0.6610 C 0 0 0 0 0 0 1.4323 2.3024 0.1277 C 0 0 0 0 0 0 2.4646 1.3471 0.2143 C 0 0 0 0 0 0 13.0098 -2.8813 5.0673 H 0 0 0 0 0 0 13.9851 -1.8684 1.0789 H 0 0 0 0 0 0 12.6307 -0.8170 1.3910 H 0 0 0 0 0 0 9.6709 -4.9744 0.5928 H 0 0 0 0 0 0 9.1950 -4.6339 -1.0582 H 0 0 0 0 0 0 9.2586 -0.3983 -0.7812 H 0 0 0 0 0 0 7.0371 0.6580 -0.9484 H 0 0 0 0 0 0 5.2037 -2.9923 0.5105 H 0 0 0 0 0 0 7.4017 -4.0400 0.6742 H 0 0 0 0 0 0 4.7420 0.5949 -0.4610 H 0 0 0 0 0 0 1.1246 -1.0697 -1.8003 H 0 0 0 0 0 0 -0.6909 0.6185 -1.9540 H 0 0 0 0 0 0 -0.4978 2.7740 -0.7248 H 0 0 0 0 0 0 1.5074 3.2323 0.6731 H 0 0 0 0 0 0 3.3176 1.5559 0.8437 H 0 0 0 0 0 0 1 2 3 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00341049 > 28.9394 > 6.35187e-05 > 1 > ZINC00341049-63 $$$$ ZINC00341054 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -10.0347 6.9609 5.0853 C 0 0 0 0 0 0 -9.1076 6.0872 4.2517 C 0 0 0 0 0 0 -9.2524 6.0514 3.0334 O 0 0 0 0 0 0 -8.1646 5.4156 4.9351 N 0 0 0 0 0 0 -7.1649 4.5267 4.4520 C 0 0 0 0 0 0 -7.2347 3.8762 3.1947 C 0 0 0 0 0 0 -6.2142 2.9946 2.7890 C 0 0 0 0 0 0 -5.1235 2.7492 3.6491 C 0 0 0 0 0 0 -5.0412 3.3864 4.9058 C 0 0 0 0 0 0 -6.0670 4.2669 5.3024 C 0 0 0 0 0 0 -4.0502 1.8308 3.2113 C 0 0 0 0 0 0 -3.6869 1.8217 1.9749 N 0 0 0 0 0 0 -2.6421 1.0636 1.4928 N 0 0 0 0 0 0 -2.1492 -0.1291 2.0572 C 0 0 0 0 0 0 -1.3600 -0.8890 1.5011 O 0 0 0 0 0 0 -2.7834 -0.6101 3.6839 S 0 0 0 0 0 0 -3.4111 0.9780 4.2663 C 0 0 0 0 0 0 -2.0764 1.5450 0.2287 C 0 0 0 0 0 0 -0.6250 1.9897 0.3453 C 0 0 0 0 0 0 0.4041 1.2596 -0.2865 C 0 0 0 0 0 0 1.7436 1.6793 -0.1699 C 0 0 0 0 0 0 2.0596 2.8303 0.5776 C 0 0 0 0 0 0 1.0359 3.5599 1.2125 C 0 0 0 0 0 0 -0.3034 3.1392 1.0979 C 0 0 0 0 0 0 -9.4712 7.7444 5.5917 H 0 0 0 0 0 0 -10.7796 7.4381 4.4475 H 0 0 0 0 0 0 -10.5603 6.3633 5.8300 H 0 0 0 0 0 0 -8.1369 5.6071 5.9232 H 0 0 0 0 0 0 -8.0657 4.0331 2.5231 H 0 0 0 0 0 0 -6.2815 2.5109 1.8245 H 0 0 0 0 0 0 -4.2034 3.2220 5.5672 H 0 0 0 0 0 0 -5.9949 4.7512 6.2654 H 0 0 0 0 0 0 -2.6098 1.5308 4.7564 H 0 0 0 0 0 0 -4.1433 0.7298 5.0347 H 0 0 0 0 0 0 -2.6581 2.3797 -0.1658 H 0 0 0 0 0 0 -2.1582 0.7525 -0.5172 H 0 0 0 0 0 0 0.1710 0.3656 -0.8475 H 0 0 0 0 0 0 2.5287 1.1129 -0.6493 H 0 0 0 0 0 0 3.0877 3.1498 0.6677 H 0 0 0 0 0 0 1.2786 4.4408 1.7888 H 0 0 0 0 0 0 -1.0868 3.6990 1.5884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00341054 > 20.5565 > 8.83024e-05 > 1 > ZINC00341054-64 $$$$ ZINC00342003 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.6413 7.5344 1.7125 C 0 0 0 0 0 0 -2.4110 6.9508 2.4207 C 0 0 0 0 0 0 -2.0617 5.5305 1.9363 C 0 0 0 0 0 0 -0.7977 4.9656 2.5969 C 0 0 0 0 0 0 -0.5900 5.2198 3.7805 O 0 0 0 0 0 0 -0.0229 4.2115 1.7846 N 0 0 0 0 0 0 1.1688 3.5787 1.9894 C 0 0 0 0 0 0 2.1127 3.5534 3.3759 S 0 0 0 0 0 0 1.4811 2.9158 0.8399 N 0 0 0 0 0 0 2.6757 2.2137 0.5204 C 0 0 0 0 0 0 2.5656 0.8785 0.0526 C 0 0 0 0 0 0 3.7156 0.1521 -0.3311 C 0 0 0 0 0 0 4.9592 0.7992 -0.2519 C 0 0 0 0 0 0 5.0708 2.0996 0.1805 C 0 0 0 0 0 0 3.9458 2.8455 0.5696 C 0 0 0 0 0 0 6.3363 2.5039 0.1580 N 0 0 0 0 0 0 6.9694 1.3685 -0.3002 N 0 0 0 0 0 0 6.1458 0.2962 -0.5714 N 0 0 0 0 0 0 8.3802 1.3090 -0.4862 C 0 0 0 0 0 0 9.1951 2.4255 -0.1811 C 0 0 0 0 0 0 10.5910 2.3669 -0.3652 C 0 0 0 0 0 0 11.1885 1.1910 -0.8566 C 0 0 0 0 0 0 10.3894 0.0737 -1.1634 C 0 0 0 0 0 0 8.9935 0.1324 -0.9791 C 0 0 0 0 0 0 -3.8623 8.5358 2.0840 H 0 0 0 0 0 0 -3.4839 7.6094 0.6362 H 0 0 0 0 0 0 -4.5251 6.9185 1.8822 H 0 0 0 0 0 0 -2.5921 6.9381 3.4972 H 0 0 0 0 0 0 -1.5572 7.6129 2.2673 H 0 0 0 0 0 0 -1.9402 5.5397 0.8528 H 0 0 0 0 0 0 -2.8872 4.8530 2.1570 H 0 0 0 0 0 0 -0.4038 4.1350 0.8603 H 0 0 0 0 0 0 0.7554 2.8214 0.1497 H 0 0 0 0 0 0 1.6006 0.3962 -0.0011 H 0 0 0 0 0 0 3.6455 -0.8686 -0.6762 H 0 0 0 0 0 0 4.0584 3.8671 0.9020 H 0 0 0 0 0 0 8.7527 3.3350 0.1988 H 0 0 0 0 0 0 11.2021 3.2256 -0.1273 H 0 0 0 0 0 0 12.2593 1.1459 -0.9969 H 0 0 0 0 0 0 10.8458 -0.8305 -1.5396 H 0 0 0 0 0 0 8.3948 -0.7344 -1.2184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00342003 > 31.5414 > 8.65225e-05 > 1 > ZINC00342003-65 $$$$ ZINC00342521 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 12.3220 8.1177 0.1320 C 0 0 0 0 0 0 10.8248 8.3509 0.0573 C 0 0 0 0 0 0 9.9391 7.2558 0.1160 C 0 0 0 0 0 0 8.5477 7.4610 0.0476 C 0 0 0 0 0 0 8.0154 8.7641 -0.0808 C 0 0 0 0 0 0 8.9115 9.8558 -0.1388 C 0 0 0 0 0 0 10.3040 9.6569 -0.0709 C 0 0 0 0 0 0 11.3514 11.0288 -0.1468 Cl 0 0 0 0 0 0 6.5741 8.9822 -0.1521 C 0 0 0 0 0 0 5.8099 10.1104 -0.2755 C 0 0 0 0 0 0 4.4523 9.6831 -0.2891 C 0 0 0 0 0 0 4.4813 8.3213 -0.1729 C 0 0 0 0 0 0 5.7696 7.8845 -0.0886 O 0 0 0 0 0 0 3.4131 7.3549 -0.1304 C 0 0 0 0 0 0 3.6298 6.0943 -0.0162 N 0 0 0 0 0 0 2.5513 5.2741 0.0138 N 0 0 0 0 0 0 2.6336 3.9369 0.1137 C 0 0 0 0 0 0 3.6957 3.3173 0.1171 O 0 0 0 0 0 0 1.3288 3.1991 0.1331 C 0 0 0 0 0 0 1.2216 1.9296 -0.4675 C 0 0 0 0 0 0 -0.0121 1.2540 -0.4161 C 0 0 0 0 0 0 -1.0881 1.8672 0.2472 C 0 0 0 0 0 0 -0.9929 3.0727 0.8409 N 0 0 0 0 0 0 0.1947 3.7088 0.7964 C 0 0 0 0 0 0 12.8078 8.4921 -0.7693 H 0 0 0 0 0 0 12.7428 8.6391 0.9920 H 0 0 0 0 0 0 12.5577 7.0579 0.2292 H 0 0 0 0 0 0 10.3207 6.2498 0.2141 H 0 0 0 0 0 0 7.8920 6.6017 0.0951 H 0 0 0 0 0 0 8.5423 10.8657 -0.2367 H 0 0 0 0 0 0 6.1867 11.1191 -0.3470 H 0 0 0 0 0 0 3.5674 10.2967 -0.3735 H 0 0 0 0 0 0 2.3982 7.7490 -0.2008 H 0 0 0 0 0 0 1.6514 5.7216 -0.0528 H 0 0 0 0 0 0 2.0693 1.4805 -0.9658 H 0 0 0 0 0 0 -0.1300 0.2819 -0.8716 H 0 0 0 0 0 0 -2.0487 1.3767 0.3046 H 0 0 0 0 0 0 0.2281 4.6643 1.2996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 M END > ZINC00342521 > -16.4083 > 5.19327e-05 > 1 > ZINC00342521-66 $$$$ ZINC00342969 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.4293 2.9867 4.5626 C 0 0 0 0 0 0 -3.4614 2.2740 5.2953 C 0 0 0 0 0 0 -2.4577 1.5520 4.6201 C 0 0 0 0 0 0 -2.4066 1.5441 3.2089 C 0 0 0 0 0 0 -3.3935 2.2496 2.4795 C 0 0 0 0 0 0 -4.3975 2.9714 3.1552 C 0 0 0 0 0 0 -1.3352 0.7602 2.5086 C 0 0 0 0 0 0 -0.8434 -0.2483 3.0085 O 0 0 0 0 0 0 -0.9023 1.2788 1.3557 N 0 0 0 0 0 0 0.1792 0.7174 0.5534 C 0 0 1 0 0 0 0.0513 -0.3661 0.4987 H 0 0 0 0 0 0 0.1536 1.3293 -0.8509 C 0 0 0 0 0 0 0.9477 2.9515 -0.7356 S 0 0 0 0 0 0 1.8052 2.5624 0.8179 C 0 0 0 0 0 0 1.5481 1.0810 1.1545 C 0 0 2 0 0 0 1.5567 0.9117 2.2330 H 0 0 0 0 0 0 2.5211 0.2522 0.5318 O 0 0 0 0 0 0 3.7077 0.0339 1.1302 C 0 0 0 0 0 0 4.0325 0.5509 2.2002 O 0 0 0 0 0 0 4.5907 -0.8837 0.3540 C 0 0 0 0 0 0 4.1911 -1.4352 -0.8882 C 0 0 0 0 0 0 5.0505 -2.2984 -1.5966 C 0 0 0 0 0 0 6.3167 -2.6198 -1.0729 C 0 0 0 0 0 0 6.7241 -2.0776 0.1601 C 0 0 0 0 0 0 5.8655 -1.2143 0.8688 C 0 0 0 0 0 0 -5.2008 3.5380 5.0808 H 0 0 0 0 0 0 -3.4898 2.2766 6.3755 H 0 0 0 0 0 0 -1.7208 1.0001 5.1879 H 0 0 0 0 0 0 -3.3986 2.2347 1.3994 H 0 0 0 0 0 0 -5.1487 3.5089 2.5944 H 0 0 0 0 0 0 -1.3042 2.1533 1.0557 H 0 0 0 0 0 0 0.7439 0.7135 -1.5312 H 0 0 0 0 0 0 -0.8506 1.4028 -1.2698 H 0 0 0 0 0 0 1.3770 3.1907 1.5993 H 0 0 0 0 0 0 2.8660 2.8075 0.7576 H 0 0 0 0 0 0 3.2250 -1.2035 -1.3124 H 0 0 0 0 0 0 4.7378 -2.7145 -2.5435 H 0 0 0 0 0 0 6.9752 -3.2820 -1.6164 H 0 0 0 0 0 0 7.6957 -2.3233 0.5642 H 0 0 0 0 0 0 6.1907 -0.8050 1.8155 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00342969 > 10_R_9_12_15_11 > 15_R_17_14_10_16 > -1.93622 > 0.000166151 > 1 > 10_R_9_12_15_11 > 15_R_17_14_10_16 > 10_R_9_12_15_11 > 15_R_17_14_10_16 > ZINC00342969-67 $$$$ ZINC00345003 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -7.2311 5.4094 1.2270 C 0 0 0 0 0 0 -6.1662 6.2848 0.0437 S 0 0 0 0 0 0 -4.6646 5.3253 0.0948 C 0 0 0 0 0 0 -3.7176 5.7106 -0.7579 N 0 0 0 0 0 0 -2.5829 4.9864 -0.6964 C 0 0 0 0 0 0 -2.4496 3.8971 0.1955 C 0 0 0 0 0 0 -3.4756 3.5849 1.0283 N 0 0 0 0 0 0 -4.6008 4.3162 0.9791 N 0 0 0 0 0 0 -1.2270 3.0733 0.2461 C 0 0 0 0 0 0 -1.3008 1.6699 0.4032 C 0 0 0 0 0 0 -0.1352 0.8797 0.4075 C 0 0 0 0 0 0 1.1243 1.4867 0.2532 C 0 0 0 0 0 0 1.2151 2.8826 0.1039 C 0 0 0 0 0 0 0.0493 3.6739 0.1029 C 0 0 0 0 0 0 0.1770 5.0108 0.0112 N 0 0 0 0 0 0 -0.3731 5.7407 -1.1248 C 0 0 2 0 0 0 -0.5226 6.7697 -0.7905 H 0 0 0 0 0 0 -1.6104 5.3070 -1.6115 O 0 0 0 0 0 0 0.6178 5.7630 -2.2680 C 0 0 0 0 0 0 1.1498 6.8849 -2.7850 C 0 0 0 0 0 0 2.1169 6.9673 -3.8939 C 0 0 0 0 0 0 2.6176 5.8210 -4.5549 C 0 0 0 0 0 0 3.5413 5.9492 -5.6108 C 0 0 0 0 0 0 3.9754 7.2240 -6.0189 C 0 0 0 0 0 0 3.4835 8.3707 -5.3688 C 0 0 0 0 0 0 2.5600 8.2408 -4.3132 C 0 0 0 0 0 0 -7.3734 4.3731 0.9192 H 0 0 0 0 0 0 -6.7874 5.4197 2.2229 H 0 0 0 0 0 0 -8.2070 5.8905 1.2799 H 0 0 0 0 0 0 -2.2641 1.1921 0.5116 H 0 0 0 0 0 0 -0.2093 -0.1922 0.5248 H 0 0 0 0 0 0 2.0211 0.8841 0.2543 H 0 0 0 0 0 0 2.1851 3.3465 -0.0043 H 0 0 0 0 0 0 -0.0212 5.4576 0.8970 H 0 0 0 0 0 0 0.8812 4.7945 -2.6633 H 0 0 0 0 0 0 0.8483 7.8287 -2.3549 H 0 0 0 0 0 0 2.3043 4.8298 -4.2663 H 0 0 0 0 0 0 3.9162 5.0667 -6.1085 H 0 0 0 0 0 0 4.6833 7.3218 -6.8293 H 0 0 0 0 0 0 3.8134 9.3513 -5.6797 H 0 0 0 0 0 0 2.1913 9.1314 -3.8254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00345003 > 16_R_18_15_19_17 > 26.6341 > 6.26993e-05 > 1 > 16_R_18_15_19_17 > 16_R_18_15_19_17 > ZINC00345003-68 $$$$ ZINC00345007 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.2434 3.7423 -0.1283 C 0 0 0 0 0 0 -1.6134 1.9726 0.0500 S 0 0 0 0 0 0 0.0117 1.2400 0.0696 C 0 0 0 0 0 0 0.0322 -0.0904 0.1139 N 0 0 0 0 0 0 1.2670 -0.6289 0.1446 C 0 0 0 0 0 0 2.4264 0.1800 0.1076 C 0 0 0 0 0 0 2.2985 1.5310 0.0651 N 0 0 0 0 0 0 1.0683 2.0693 0.0508 N 0 0 0 0 0 0 3.7833 -0.3987 0.1029 C 0 0 0 0 0 0 4.8058 0.1499 -0.7055 C 0 0 0 0 0 0 6.0886 -0.4296 -0.7424 C 0 0 0 0 0 0 6.3654 -1.5708 0.0320 C 0 0 0 0 0 0 5.3612 -2.1238 0.8475 C 0 0 0 0 0 0 4.0785 -1.5422 0.8873 C 0 0 0 0 0 0 3.1583 -2.0655 1.7187 N 0 0 0 0 0 0 1.9263 -2.6496 1.2020 C 0 0 1 0 0 0 1.1986 -2.6111 2.0156 H 0 0 0 0 0 0 1.3296 -2.0005 0.1164 O 0 0 0 0 0 0 2.1421 -4.1028 0.8402 C 0 0 0 0 0 0 1.4856 -5.1289 1.4104 C 0 0 0 0 0 0 1.6545 -6.5596 1.1002 C 0 0 0 0 0 0 2.5748 -7.0257 0.1319 C 0 0 0 0 0 0 2.7013 -8.4039 -0.1312 C 0 0 0 0 0 0 1.9098 -9.3325 0.5698 C 0 0 0 0 0 0 0.9910 -8.8798 1.5345 C 0 0 0 0 0 0 0.8658 -7.5015 1.7963 C 0 0 0 0 0 0 -0.6577 4.0990 0.7194 H 0 0 0 0 0 0 -0.6794 3.9247 -1.0434 H 0 0 0 0 0 0 -2.1684 4.3158 -0.1732 H 0 0 0 0 0 0 4.6008 1.0201 -1.3128 H 0 0 0 0 0 0 6.8579 -0.0003 -1.3686 H 0 0 0 0 0 0 7.3477 -2.0198 0.0054 H 0 0 0 0 0 0 5.5804 -2.9946 1.4488 H 0 0 0 0 0 0 3.0016 -1.4620 2.5155 H 0 0 0 0 0 0 2.8755 -4.2775 0.0687 H 0 0 0 0 0 0 0.7582 -4.8977 2.1747 H 0 0 0 0 0 0 3.1956 -6.3396 -0.4228 H 0 0 0 0 0 0 3.4070 -8.7480 -0.8732 H 0 0 0 0 0 0 2.0067 -10.3895 0.3672 H 0 0 0 0 0 0 0.3808 -9.5894 2.0741 H 0 0 0 0 0 0 0.1548 -7.1706 2.5393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00345007 > 16_S_18_15_19_17 > 26.6341 > 8.0112e-05 > 1 > 16_S_18_15_19_17 > 16_S_18_15_19_17 > ZINC00345007-69 $$$$ ZINC00352134 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 7.9075 2.3639 -5.6458 C 0 0 0 0 0 0 7.3760 2.2468 -4.4195 C 0 0 0 0 0 0 8.0069 1.4686 -3.2811 C 0 0 0 0 0 0 8.2255 2.2850 -2.0940 N 0 0 0 0 0 0 9.3654 2.8526 -1.6368 C 0 0 0 0 0 0 9.1944 3.4980 -0.4779 N 0 0 0 0 0 0 7.8638 3.3658 -0.1605 N 0 0 0 0 0 0 7.3355 2.6428 -1.1473 C 0 0 0 0 0 0 5.6414 2.1633 -1.2248 S 0 0 0 0 0 0 4.9594 3.3770 -0.0481 C 0 0 0 0 0 0 3.4660 3.3014 -0.0116 C 0 0 0 0 0 0 2.8126 2.1471 -0.2424 N 0 0 0 0 0 0 3.2761 1.2851 -0.4814 H 0 0 0 0 0 0 1.4603 2.4129 -0.1353 C 0 0 0 0 0 0 0.2942 1.6392 -0.2681 C 0 0 0 0 0 0 -0.9584 2.2596 -0.0854 C 0 0 0 0 0 0 -1.0304 3.6349 0.2248 C 0 0 0 0 0 0 0.1485 4.4013 0.3544 C 0 0 0 0 0 0 1.4126 3.8035 0.1762 C 0 0 0 0 0 0 2.6844 4.3471 0.2502 N 0 0 0 0 0 0 10.6675 2.7772 -2.2901 C 0 0 0 0 0 0 10.8350 3.1701 -3.6310 C 0 0 0 0 0 0 12.1121 3.0704 -4.2042 C 0 0 0 0 0 0 13.1842 2.6103 -3.5334 N 0 0 0 0 0 0 13.0243 2.2464 -2.2469 C 0 0 0 0 0 0 11.7896 2.3080 -1.5835 C 0 0 0 0 0 0 8.8477 1.8967 -5.9022 H 0 0 0 0 0 0 7.4054 2.9316 -6.4165 H 0 0 0 0 0 0 6.4297 2.7272 -4.2090 H 0 0 0 0 0 0 8.9521 1.0253 -3.5966 H 0 0 0 0 0 0 7.3537 0.6360 -3.0171 H 0 0 0 0 0 0 5.2581 4.3843 -0.3423 H 0 0 0 0 0 0 5.3505 3.1949 0.9535 H 0 0 0 0 0 0 0.3533 0.5882 -0.5047 H 0 0 0 0 0 0 -1.8682 1.6820 -0.1822 H 0 0 0 0 0 0 -1.9942 4.1053 0.3642 H 0 0 0 0 0 0 0.1003 5.4525 0.5908 H 0 0 0 0 0 0 10.0067 3.5572 -4.2047 H 0 0 0 0 0 0 12.2770 3.3659 -5.2299 H 0 0 0 0 0 0 13.9060 1.8921 -1.7336 H 0 0 0 0 0 0 11.7042 2.0114 -0.5479 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00352134 > -50.6693 > 8.49713e-05 > 1 > ZINC00352134-70 $$$$ ZINC00352134 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 8.2352 1.7364 -5.7601 C 0 0 0 0 0 0 7.5888 1.9091 -4.5973 C 0 0 0 0 0 0 8.0842 1.3976 -3.2583 C 0 0 0 0 0 0 8.2104 2.4539 -2.2626 N 0 0 0 0 0 0 9.3161 3.1131 -1.8426 C 0 0 0 0 0 0 9.0517 3.9949 -0.8707 N 0 0 0 0 0 0 7.6991 3.9285 -0.6487 N 0 0 0 0 0 0 7.2501 3.0028 -1.4935 C 0 0 0 0 0 0 5.5514 2.5248 -1.5951 S 0 0 0 0 0 0 4.8833 3.6250 -0.3053 C 0 0 0 0 0 0 3.4084 3.4265 -0.1561 C 0 0 0 0 0 0 2.6457 2.5172 -0.8278 N 0 0 0 0 0 0 3.0335 1.8774 -1.5126 H 0 0 0 0 0 0 1.3176 2.6246 -0.4260 C 0 0 0 0 0 0 0.1765 1.9291 -0.8132 C 0 0 0 0 0 0 -1.0336 2.3042 -0.1893 C 0 0 0 0 0 0 -1.0759 3.3324 0.7762 C 0 0 0 0 0 0 0.0898 4.0309 1.1605 C 0 0 0 0 0 0 1.2759 3.6524 0.5388 C 0 0 0 0 0 0 10.6690 2.9033 -2.3464 C 0 0 0 0 0 0 10.9585 2.9994 -3.7202 C 0 0 0 0 0 0 12.2794 2.7820 -4.1430 C 0 0 0 0 0 0 13.2791 2.4792 -3.2955 N 0 0 0 0 0 0 13.0036 2.4000 -1.9805 C 0 0 0 0 0 0 11.7164 2.5998 -1.4580 C 0 0 0 0 0 0 9.1770 1.2077 -5.8117 H 0 0 0 0 0 0 7.8313 2.1218 -6.6859 H 0 0 0 0 0 0 6.6474 2.4404 -4.5968 H 0 0 0 0 0 0 9.0443 0.8924 -3.3740 H 0 0 0 0 0 0 7.3887 0.6449 -2.8859 H 0 0 0 0 0 0 5.0855 4.6648 -0.5680 H 0 0 0 0 0 0 5.3744 3.4172 0.6470 H 0 0 0 0 0 0 0.1919 1.1386 -1.5514 H 0 0 0 0 0 0 -1.9519 1.7934 -0.4552 H 0 0 0 0 0 0 -2.0260 3.5888 1.2307 H 0 0 0 0 0 0 0.0380 4.8164 1.9025 H 0 0 0 0 0 0 10.1930 3.2522 -4.4374 H 0 0 0 0 0 0 12.5391 2.8504 -5.1892 H 0 0 0 0 0 0 13.8317 2.1664 -1.3276 H 0 0 0 0 0 0 11.5397 2.5319 -0.3943 H 0 0 0 0 0 0 2.5814 4.1206 0.6773 N 0 3 0 0 0 0 2.8894 4.8614 1.2964 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 41 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC00352134 > -19.4525 > 0.000107465 > 1 > ZINC00352134-71 $$$$ ZINC00352154 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 7.5655 3.3233 -4.6649 C 0 0 0 0 0 0 7.8000 2.1429 -3.7107 C 0 0 0 0 0 0 8.0408 2.5818 -2.3370 N 0 0 0 0 0 0 9.1888 2.9668 -1.7095 C 0 0 0 0 0 0 8.9689 3.2752 -0.4210 N 0 0 0 0 0 0 7.6298 3.1051 -0.1913 N 0 0 0 0 0 0 7.1247 2.7021 -1.3536 C 0 0 0 0 0 0 5.4129 2.3507 -1.6073 S 0 0 0 0 0 0 4.7547 2.9540 -0.0144 C 0 0 0 0 0 0 3.2621 2.8417 0.0426 C 0 0 0 0 0 0 2.5609 2.1768 -0.8952 N 0 0 0 0 0 0 2.9913 1.7322 -1.6909 H 0 0 0 0 0 0 1.2256 2.2615 -0.5489 C 0 0 0 0 0 0 0.0314 1.7839 -1.1163 C 0 0 0 0 0 0 -1.1895 2.0683 -0.4715 C 0 0 0 0 0 0 -1.2025 2.8207 0.7229 C 0 0 0 0 0 0 0.0041 3.2950 1.2823 C 0 0 0 0 0 0 1.2375 3.0235 0.6559 C 0 0 0 0 0 0 2.5272 3.3801 1.0138 N 0 0 0 0 0 0 10.5489 3.0670 -2.2875 C 0 0 0 0 0 0 11.6404 3.4305 -1.4657 C 0 0 0 0 0 0 12.9257 3.5252 -2.0209 C 0 0 0 0 0 0 13.0874 3.2525 -3.3873 C 0 0 0 0 0 0 11.9552 2.8974 -4.1350 C 0 0 0 0 0 0 10.7229 2.8056 -3.6033 N 0 0 0 0 0 0 8.4292 3.9882 -4.6967 H 0 0 0 0 0 0 7.3861 2.9698 -5.6805 H 0 0 0 0 0 0 6.6997 3.9127 -4.3614 H 0 0 0 0 0 0 8.6283 1.5219 -4.0481 H 0 0 0 0 0 0 6.9358 1.4795 -3.7303 H 0 0 0 0 0 0 5.0344 3.9985 0.1298 H 0 0 0 0 0 0 5.1826 2.3804 0.8087 H 0 0 0 0 0 0 0.0461 1.2090 -2.0292 H 0 0 0 0 0 0 -2.1200 1.7099 -0.8914 H 0 0 0 0 0 0 -2.1421 3.0357 1.2132 H 0 0 0 0 0 0 0.0013 3.8706 2.1944 H 0 0 0 0 0 0 11.4935 3.6373 -0.4149 H 0 0 0 0 0 0 13.7716 3.8024 -1.4088 H 0 0 0 0 0 0 14.0589 3.3139 -3.8553 H 0 0 0 0 0 0 12.0406 2.6802 -5.1895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 M END > ZINC00352154 > -32.5102 > 0.000139875 > 1 > ZINC00352154-72 $$$$ ZINC00352154 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 7.6713 3.0764 -4.8031 C 0 0 0 0 0 0 7.8656 2.0313 -3.6944 C 0 0 0 0 0 0 8.0589 2.6460 -2.3818 N 0 0 0 0 0 0 9.1851 3.1120 -1.7677 C 0 0 0 0 0 0 8.9151 3.5853 -0.5387 N 0 0 0 0 0 0 7.5693 3.4437 -0.3384 N 0 0 0 0 0 0 7.1104 2.8902 -1.4557 C 0 0 0 0 0 0 5.3995 2.5150 -1.7047 S 0 0 0 0 0 0 4.7456 3.1396 -0.1236 C 0 0 0 0 0 0 3.2627 2.9560 -0.0620 C 0 0 0 0 0 0 2.4779 2.4132 -1.0361 N 0 0 0 0 0 0 2.8545 2.0766 -1.9159 H 0 0 0 0 0 0 1.1487 2.4067 -0.6245 C 0 0 0 0 0 0 -0.0107 1.9636 -1.2532 C 0 0 0 0 0 0 -1.2158 2.1118 -0.5323 C 0 0 0 0 0 0 -1.2359 2.6808 0.7588 C 0 0 0 0 0 0 -0.0517 3.1268 1.3861 C 0 0 0 0 0 0 1.1294 2.9755 0.6659 C 0 0 0 0 0 0 10.5653 3.1387 -2.3040 C 0 0 0 0 0 0 11.6285 3.6034 -1.4972 C 0 0 0 0 0 0 12.9327 3.6253 -2.0161 C 0 0 0 0 0 0 13.1380 3.1803 -3.3303 C 0 0 0 0 0 0 12.0309 2.7334 -4.0657 C 0 0 0 0 0 0 10.7801 2.7115 -3.5684 N 0 0 0 0 0 0 8.5399 3.7301 -4.8910 H 0 0 0 0 0 0 7.5302 2.5922 -5.7699 H 0 0 0 0 0 0 6.7989 3.7024 -4.6149 H 0 0 0 0 0 0 8.7036 1.3726 -3.9182 H 0 0 0 0 0 0 7.0005 1.3702 -3.6586 H 0 0 0 0 0 0 4.9847 4.1993 -0.0189 H 0 0 0 0 0 0 5.2128 2.6051 0.7054 H 0 0 0 0 0 0 -0.0119 1.5254 -2.2422 H 0 0 0 0 0 0 -2.1477 1.7824 -0.9773 H 0 0 0 0 0 0 -2.1829 2.7760 1.2773 H 0 0 0 0 0 0 -0.0864 3.5605 2.3764 H 0 0 0 0 0 0 11.4497 3.9427 -0.4868 H 0 0 0 0 0 0 13.7600 3.9773 -1.4168 H 0 0 0 0 0 0 14.1256 3.1806 -3.7688 H 0 0 0 0 0 0 12.1511 2.3834 -5.0804 H 0 0 0 0 0 0 2.4487 3.3006 0.9767 N 0 3 0 0 0 0 2.7742 3.7274 1.8361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 40 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00352154 > -3.04443 > 0.000109157 > 1 > ZINC00352154-73 $$$$ ZINC00360604 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 3.8147 5.5633 -2.5787 C 0 0 0 0 0 0 4.4629 5.9169 -1.2515 C 0 0 0 0 0 0 5.8228 6.2947 -1.2289 C 0 0 0 0 0 0 6.4522 6.6214 -0.0130 C 0 0 0 0 0 0 5.7255 6.5701 1.1905 C 0 0 0 0 0 0 4.3688 6.1959 1.1754 C 0 0 0 0 0 0 3.7285 5.8755 -0.0399 C 0 0 0 0 0 0 2.2688 5.4643 -0.0087 C 0 0 0 0 0 0 2.1217 4.0210 0.0319 N 0 0 0 0 0 0 0.9814 3.3094 0.0408 C 0 0 0 0 0 0 1.0530 1.9047 0.0826 C 0 0 0 0 0 0 -0.1234 1.1303 0.0919 C 0 0 0 0 0 0 -1.4012 1.7371 0.0598 C 0 0 0 0 0 0 -1.4569 3.1505 0.0180 C 0 0 0 0 0 0 -0.2841 3.9300 0.0085 C 0 0 0 0 0 0 -2.6412 0.9276 0.0694 C 0 0 0 0 0 0 -3.8522 1.4989 0.0343 N 0 0 0 0 0 0 -4.7205 0.4701 0.0559 N 0 0 0 0 0 0 -6.0391 0.6023 0.0336 C 0 0 0 0 0 0 -6.5583 -0.6327 0.0664 N 0 0 0 0 0 0 -5.4716 -1.5463 0.1109 N 0 0 0 0 0 0 -4.3706 -0.8322 0.1029 C 0 0 0 0 0 0 -2.6156 -0.8727 0.1283 S 0 0 0 0 0 0 -6.7852 1.8923 -0.0183 C 0 0 0 0 0 0 3.0703 6.3123 -2.8489 H 0 0 0 0 0 0 4.5507 5.5161 -3.3815 H 0 0 0 0 0 0 3.3235 4.5916 -2.5218 H 0 0 0 0 0 0 6.3931 6.3349 -2.1457 H 0 0 0 0 0 0 7.4935 6.9088 -0.0039 H 0 0 0 0 0 0 6.2084 6.8162 2.1251 H 0 0 0 0 0 0 3.8173 6.1521 2.1035 H 0 0 0 0 0 0 1.7506 5.8692 -0.8786 H 0 0 0 0 0 0 1.7898 5.9006 0.8692 H 0 0 0 0 0 0 2.9991 3.5205 0.0654 H 0 0 0 0 0 0 2.0112 1.4064 0.1080 H 0 0 0 0 0 0 -0.0232 0.0563 0.1244 H 0 0 0 0 0 0 -2.4111 3.6559 -0.0072 H 0 0 0 0 0 0 -0.3746 5.0053 -0.0233 H 0 0 0 0 0 0 -6.5175 2.4417 -0.9205 H 0 0 0 0 0 0 -7.8587 1.7040 -0.0268 H 0 0 0 0 0 0 -6.5416 2.4992 0.8533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00360604 > 13.4155 > 0.000100974 > 1 > ZINC00360604-74 $$$$ ZINC00375397 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.8565 2.7493 2.9158 C 0 0 0 0 0 0 2.5259 2.3622 1.4890 C 0 0 0 0 0 0 3.5447 2.3082 0.5173 C 0 0 0 0 0 0 3.2346 1.9426 -0.8056 C 0 0 0 0 0 0 1.9089 1.6319 -1.1640 C 0 0 0 0 0 0 0.8761 1.6894 -0.1971 C 0 0 0 0 0 0 1.1989 2.0485 1.1296 C 0 0 0 0 0 0 -0.4836 1.3764 -0.4692 N 0 0 0 0 0 0 -1.1273 1.2428 -1.6422 C 0 0 0 0 0 0 -0.6068 1.3850 -2.7454 O 0 0 0 0 0 0 -2.6144 0.8944 -1.5676 C 0 0 0 0 0 0 -3.3467 1.0037 0.1043 S 0 0 0 0 0 0 -5.0116 0.5697 -0.2892 C 0 0 0 0 0 0 -5.4248 0.1756 -1.4929 N 0 0 0 0 0 0 -6.7732 -0.0553 -1.3597 N 0 0 0 0 0 0 -7.0750 0.2263 -0.0878 C 0 0 0 0 0 0 -5.9943 0.6065 0.6315 N 0 0 0 0 0 0 -5.8996 0.9585 2.0398 C 0 0 0 0 0 0 -8.4377 0.1102 0.4270 C 0 0 0 0 0 0 -9.1853 -1.0595 0.1717 C 0 0 0 0 0 0 -10.4981 -1.1872 0.6668 C 0 0 0 0 0 0 -11.0720 -0.1429 1.4173 C 0 0 0 0 0 0 -10.3350 1.0305 1.6687 C 0 0 0 0 0 0 -9.0221 1.1576 1.1732 C 0 0 0 0 0 0 3.0604 1.8581 3.5098 H 0 0 0 0 0 0 3.7352 3.3942 2.9518 H 0 0 0 0 0 0 2.0271 3.2877 3.3753 H 0 0 0 0 0 0 4.5661 2.5432 0.7806 H 0 0 0 0 0 0 4.0153 1.8972 -1.5508 H 0 0 0 0 0 0 1.7133 1.3455 -2.1861 H 0 0 0 0 0 0 0.4250 2.0897 1.8822 H 0 0 0 0 0 0 -1.0878 1.2789 0.3333 H 0 0 0 0 0 0 -3.1547 1.5631 -2.2389 H 0 0 0 0 0 0 -2.7440 -0.1173 -1.9537 H 0 0 0 0 0 0 -5.9735 2.0400 2.1525 H 0 0 0 0 0 0 -6.6981 0.4796 2.6065 H 0 0 0 0 0 0 -4.9477 0.6210 2.4500 H 0 0 0 0 0 0 -8.7480 -1.8593 -0.4097 H 0 0 0 0 0 0 -11.0653 -2.0850 0.4666 H 0 0 0 0 0 0 -12.0804 -0.2398 1.7941 H 0 0 0 0 0 0 -10.7794 1.8351 2.2368 H 0 0 0 0 0 0 -8.4673 2.0655 1.3589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00375397 > 1.0564 > 0.000133864 > 1 > ZINC00375397-75 $$$$ ZINC00379018 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.5820 -1.1046 1.8440 C 0 0 0 0 0 0 -3.2549 -1.9947 0.8122 C 0 0 0 0 0 0 -4.3345 -2.8112 1.2112 C 0 0 0 0 0 0 -4.9780 -3.6466 0.2803 C 0 0 0 0 0 0 -4.5468 -3.6663 -1.0578 C 0 0 0 0 0 0 -3.4715 -2.8547 -1.4648 C 0 0 0 0 0 0 -2.8094 -2.0180 -0.5336 C 0 0 0 0 0 0 -1.7307 -1.1627 -0.8908 N 0 0 0 0 0 0 -0.9175 -1.1840 -1.9608 C 0 0 0 0 0 0 -0.9854 -2.0005 -2.8757 O 0 0 0 0 0 0 0.1620 -0.1027 -2.0114 C 0 0 0 0 0 0 0.4319 0.7817 -0.4335 S 0 0 0 0 0 0 1.7446 1.8503 -0.9326 C 0 0 0 0 0 0 2.1770 1.9799 -2.1860 N 0 0 0 0 0 0 3.1976 2.8987 -2.1280 N 0 0 0 0 0 0 3.3114 3.2477 -0.8422 C 0 0 0 0 0 0 2.4046 2.6278 -0.0525 N 0 0 0 0 0 0 2.1811 2.7624 1.3785 C 0 0 0 0 0 0 4.3146 4.2081 -0.3879 C 0 0 0 0 0 0 4.4671 5.4357 -1.0677 C 0 0 0 0 0 0 5.4265 6.3733 -0.6370 C 0 0 0 0 0 0 6.2419 6.0859 0.4746 C 0 0 0 0 0 0 6.1012 4.8595 1.1524 C 0 0 0 0 0 0 5.1415 3.9223 0.7211 C 0 0 0 0 0 0 -2.6955 -0.0544 1.5741 H 0 0 0 0 0 0 -3.0168 -1.2442 2.8341 H 0 0 0 0 0 0 -1.5186 -1.3362 1.9125 H 0 0 0 0 0 0 -4.6769 -2.8027 2.2358 H 0 0 0 0 0 0 -5.8038 -4.2701 0.5914 H 0 0 0 0 0 0 -5.0413 -4.3024 -1.7773 H 0 0 0 0 0 0 -3.1774 -2.8872 -2.5030 H 0 0 0 0 0 0 -1.4817 -0.4614 -0.2101 H 0 0 0 0 0 0 -0.1126 0.6136 -2.7864 H 0 0 0 0 0 0 1.0975 -0.5682 -2.3244 H 0 0 0 0 0 0 2.7236 1.9798 1.9089 H 0 0 0 0 0 0 2.5202 3.7380 1.7268 H 0 0 0 0 0 0 1.1182 2.6759 1.6044 H 0 0 0 0 0 0 3.8460 5.6548 -1.9250 H 0 0 0 0 0 0 5.5387 7.3107 -1.1627 H 0 0 0 0 0 0 6.9802 6.8039 0.8027 H 0 0 0 0 0 0 6.7337 4.6360 1.9996 H 0 0 0 0 0 0 5.0479 2.9784 1.2378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00379018 > -2.58179 > 0.00012364 > 1 > ZINC00379018-76 $$$$ ZINC00406384 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.9707 2.4402 1.7832 C 0 0 0 0 0 0 -2.1750 2.5349 3.0743 C 0 0 0 0 0 0 -2.6523 3.3552 4.1168 C 0 0 0 0 0 0 -1.9385 3.4554 5.3238 C 0 0 0 0 0 0 -0.7367 2.7447 5.4905 C 0 0 0 0 0 0 -0.2405 1.9240 4.4565 C 0 0 0 0 0 0 -0.9764 1.7991 3.2477 C 0 0 0 0 0 0 -0.5112 1.0123 2.1648 N 0 0 0 0 0 0 -0.3903 -0.3243 2.1388 C 0 0 0 0 0 0 -0.5350 -1.0457 3.1224 O 0 0 0 0 0 0 -0.0224 -0.9537 0.7975 C 0 0 0 0 0 0 -0.4264 0.0784 -0.6518 S 0 0 0 0 0 0 0.1197 -1.0253 -1.9045 C 0 0 0 0 0 0 0.7289 -2.2043 -1.7764 N 0 0 0 0 0 0 0.9422 -2.6496 -3.0608 N 0 0 0 0 0 0 0.4466 -1.7053 -3.8699 C 0 0 0 0 0 0 -0.0850 -0.6529 -3.1908 O 0 0 0 0 0 0 0.4192 -1.6868 -5.3324 C 0 0 0 0 0 0 -0.1482 -0.5986 -6.0346 C 0 0 0 0 0 0 -0.1686 -0.5924 -7.4437 C 0 0 0 0 0 0 0.3778 -1.6734 -8.1613 C 0 0 0 0 0 0 0.9448 -2.7610 -7.4700 C 0 0 0 0 0 0 0.9651 -2.7670 -6.0612 C 0 0 0 0 0 0 1.0836 1.2100 4.6724 C 0 0 0 0 0 0 -3.2400 1.4033 1.5792 H 0 0 0 0 0 0 -3.8928 3.0190 1.8392 H 0 0 0 0 0 0 -2.3859 2.8189 0.9449 H 0 0 0 0 0 0 -3.5715 3.9104 3.9991 H 0 0 0 0 0 0 -2.3102 4.0820 6.1216 H 0 0 0 0 0 0 -0.1923 2.8375 6.4189 H 0 0 0 0 0 0 -0.4778 1.4593 1.2612 H 0 0 0 0 0 0 -0.5422 -1.9088 0.7112 H 0 0 0 0 0 0 1.0461 -1.1713 0.8029 H 0 0 0 0 0 0 -0.5714 0.2377 -5.4970 H 0 0 0 0 0 0 -0.6039 0.2424 -7.9743 H 0 0 0 0 0 0 0.3622 -1.6688 -9.2420 H 0 0 0 0 0 0 1.3645 -3.5916 -8.0196 H 0 0 0 0 0 0 1.4021 -3.6059 -5.5374 H 0 0 0 0 0 0 1.6847 1.2090 3.7636 H 0 0 0 0 0 0 1.6694 1.6946 5.4534 H 0 0 0 0 0 0 0.9088 0.1774 4.9749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00406384 > -9.67437 > 0.000163285 > 1 > ZINC00406384-77 $$$$ ZINC00408908 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.4360 0.5593 5.9952 C 0 0 0 0 0 0 -0.2796 0.4864 4.5050 C 0 0 0 0 0 0 -0.1860 -0.6514 3.6566 C 0 0 0 0 0 0 -0.0302 -0.1436 2.3937 C 0 0 0 0 0 0 -0.0301 1.2155 2.4679 O 0 0 0 0 0 0 -0.1878 1.6033 3.8042 N 0 0 0 0 0 0 0.1127 -0.7492 1.0684 C 0 0 0 0 0 0 -0.6126 -1.9194 0.7539 C 0 0 0 0 0 0 -0.4930 -2.5376 -0.5052 C 0 0 0 0 0 0 0.3589 -1.9870 -1.4915 C 0 0 0 0 0 0 1.0711 -0.8113 -1.1862 C 0 0 0 0 0 0 0.9521 -0.1882 0.0719 C 0 0 0 0 0 0 1.6730 0.9536 0.2924 O 0 0 0 0 0 0 0.5409 -2.5237 -2.7475 O 0 0 0 0 0 0 -0.1492 -3.7217 -3.0719 C 0 0 0 0 0 0 -0.2119 -2.0629 4.0761 C 0 0 0 0 0 0 0.5859 -3.1187 3.5614 C 0 0 0 0 0 0 0.3069 -4.2627 4.1613 N 0 0 0 0 0 0 -0.6603 -3.9801 5.0721 N 0 0 0 0 0 0 -0.9866 -2.6350 5.0432 C 0 0 0 0 0 0 -1.1946 -4.9997 5.9048 C 0 0 0 0 0 0 -2.4268 -4.8098 6.5730 C 0 0 0 0 0 0 -2.9530 -5.8205 7.4021 C 0 0 0 0 0 0 -2.2539 -7.0304 7.5711 C 0 0 0 0 0 0 -1.0288 -7.2308 6.9079 C 0 0 0 0 0 0 -0.5026 -6.2211 6.0783 C 0 0 0 0 0 0 -1.4754 0.4085 6.2846 H 0 0 0 0 0 0 0.1672 -0.2020 6.4893 H 0 0 0 0 0 0 -0.1209 1.5292 6.3811 H 0 0 0 0 0 0 -1.2736 -2.3544 1.4892 H 0 0 0 0 0 0 -1.0664 -3.4336 -0.6883 H 0 0 0 0 0 0 1.7202 -0.3788 -1.9338 H 0 0 0 0 0 0 1.4227 1.4167 1.0822 H 0 0 0 0 0 0 0.1086 -4.0211 -4.0877 H 0 0 0 0 0 0 0.1339 -4.5380 -2.4060 H 0 0 0 0 0 0 -1.2303 -3.5815 -3.0342 H 0 0 0 0 0 0 1.3401 -3.0955 2.7875 H 0 0 0 0 0 0 -1.7297 -2.2063 5.6975 H 0 0 0 0 0 0 -2.9886 -3.8971 6.4507 H 0 0 0 0 0 0 -3.8964 -5.6692 7.9066 H 0 0 0 0 0 0 -2.6579 -7.8061 8.2060 H 0 0 0 0 0 0 -0.4902 -8.1590 7.0328 H 0 0 0 0 0 0 0.4396 -6.3877 5.5758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00408908 > 25.253 > 8.49499e-05 > 1 > ZINC00408908-78 $$$$ ZINC00411519 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.1452 2.0396 -2.8978 C 0 0 0 0 0 0 0.0295 2.3398 -1.4173 C 0 0 0 0 0 0 -0.3268 1.3184 -0.5148 C 0 0 0 0 0 0 -0.4276 1.5999 0.8601 C 0 0 0 0 0 0 -0.1756 2.8999 1.3388 C 0 0 0 0 0 0 0.1771 3.9356 0.4399 C 0 0 0 0 0 0 0.2841 3.6408 -0.9367 C 0 0 0 0 0 0 0.4631 5.2701 0.8380 N 0 0 0 0 0 0 0.2341 5.8981 2.0050 C 0 0 0 0 0 0 -0.3021 5.3839 2.9827 O 0 0 0 0 0 0 0.6733 7.3595 2.0942 C 0 0 0 0 0 0 1.3195 8.0666 0.5399 S 0 0 0 0 0 0 1.6611 9.6877 1.1246 C 0 0 0 0 0 0 1.5021 10.1886 2.3492 N 0 0 0 0 0 0 1.9234 11.4953 2.2681 N 0 0 0 0 0 0 2.2991 11.6929 0.9976 C 0 0 0 0 0 0 2.1602 10.5756 0.2321 O 0 0 0 0 0 0 2.8358 12.9022 0.3604 C 0 0 0 0 0 0 3.7271 12.7431 -0.7266 C 0 0 0 0 0 0 4.2732 13.8600 -1.3860 C 0 0 0 0 0 0 3.9285 15.1564 -0.9679 C 0 0 0 0 0 0 3.0350 15.3327 0.1039 C 0 0 0 0 0 0 2.4793 14.2183 0.7707 C 0 0 0 0 0 0 1.5025 14.4785 1.9072 C 0 0 0 0 0 0 -0.5019 1.2084 -3.1795 H 0 0 0 0 0 0 -0.1434 2.9056 -3.4942 H 0 0 0 0 0 0 1.1726 1.7751 -3.1489 H 0 0 0 0 0 0 -0.5213 0.3164 -0.8702 H 0 0 0 0 0 0 -0.6972 0.8169 1.5535 H 0 0 0 0 0 0 -0.2534 3.0726 2.4014 H 0 0 0 0 0 0 0.5596 4.4166 -1.6363 H 0 0 0 0 0 0 0.8683 5.8665 0.1315 H 0 0 0 0 0 0 -0.1799 7.9512 2.4282 H 0 0 0 0 0 0 1.4368 7.4381 2.8691 H 0 0 0 0 0 0 4.0047 11.7530 -1.0584 H 0 0 0 0 0 0 4.9569 13.7217 -2.2114 H 0 0 0 0 0 0 4.3463 16.0169 -1.4708 H 0 0 0 0 0 0 2.7752 16.3362 0.4100 H 0 0 0 0 0 0 1.9458 14.1976 2.8632 H 0 0 0 0 0 0 1.2275 15.5318 1.9660 H 0 0 0 0 0 0 0.5835 13.9079 1.7695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00411519 > 0.807871 > 9.34485e-05 > 1 > ZINC00411519-79 $$$$ ZINC00411605 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.0026 1.6295 1.2659 C 0 0 0 0 0 0 -0.0193 1.5495 0.1083 C 0 0 0 0 0 0 0.0401 0.3476 -0.6313 C 0 0 0 0 0 0 0.9148 0.2198 -1.7253 C 0 0 0 0 0 0 1.7386 1.2972 -2.0927 C 0 0 0 0 0 0 1.6889 2.4981 -1.3607 C 0 0 0 0 0 0 0.8231 2.6399 -0.2508 C 0 0 0 0 0 0 0.8184 3.9231 0.4634 C 0 0 0 0 0 0 0.5716 4.1773 1.7552 N 0 0 0 0 0 0 0.7030 5.5370 1.9147 N 0 0 0 0 0 0 1.0278 6.0060 0.7105 C 0 0 0 0 0 0 1.1212 5.0476 -0.2418 O 0 0 0 0 0 0 1.3467 7.6618 0.2176 S 0 0 0 0 0 0 1.0417 8.4752 1.8240 C 0 0 0 0 0 0 1.2064 9.9947 1.8167 C 0 0 0 0 0 0 0.8740 10.6298 2.8136 O 0 0 0 0 0 0 1.7086 10.5371 0.6938 N 0 0 0 0 0 0 1.9700 11.8947 0.3592 C 0 0 0 0 0 0 2.0650 12.9249 1.3265 C 0 0 0 0 0 0 2.3440 14.2480 0.9364 C 0 0 0 0 0 0 2.5381 14.5569 -0.4214 C 0 0 0 0 0 0 2.4562 13.5397 -1.3895 C 0 0 0 0 0 0 2.1762 12.2104 -1.0076 C 0 0 0 0 0 0 2.0947 11.1365 -2.0802 C 0 0 0 0 0 0 -0.4706 1.6557 2.2175 H 0 0 0 0 0 0 -1.6223 2.5236 1.1898 H 0 0 0 0 0 0 -1.6716 0.7688 1.2836 H 0 0 0 0 0 0 -0.5912 -0.4882 -0.3648 H 0 0 0 0 0 0 0.9506 -0.7046 -2.2840 H 0 0 0 0 0 0 2.4093 1.2028 -2.9347 H 0 0 0 0 0 0 2.3310 3.3161 -1.6541 H 0 0 0 0 0 0 0.0281 8.2443 2.1544 H 0 0 0 0 0 0 1.7208 8.0629 2.5710 H 0 0 0 0 0 0 1.8688 9.8666 -0.0427 H 0 0 0 0 0 0 1.9349 12.7255 2.3793 H 0 0 0 0 0 0 2.4110 15.0251 1.6838 H 0 0 0 0 0 0 2.7523 15.5731 -0.7196 H 0 0 0 0 0 0 2.6101 13.7889 -2.4293 H 0 0 0 0 0 0 1.1188 10.6502 -2.0605 H 0 0 0 0 0 0 2.2358 11.5572 -3.0761 H 0 0 0 0 0 0 2.8657 10.3816 -1.9244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00411605 > -2.84533 > 0.000125259 > 1 > ZINC00411605-80 $$$$ ZINC00412464 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.9794 -6.6163 2.0663 C 0 0 0 0 0 0 -2.0937 -6.1721 0.6006 C 0 0 0 0 0 0 -3.4528 -6.5524 -0.0050 C 0 0 0 0 0 0 -1.8130 -4.6838 0.4454 C 0 0 0 0 0 0 -2.6338 -3.7278 1.0717 C 0 0 0 0 0 0 -2.3570 -2.3582 0.9239 C 0 0 0 0 0 0 -1.2626 -1.9079 0.1559 C 0 0 0 0 0 0 -0.4417 -2.8672 -0.5078 C 0 0 0 0 0 0 -0.7257 -4.2446 -0.3356 C 0 0 0 0 0 0 0.7099 -2.5054 -1.3742 C 0 0 0 0 0 0 1.4874 -1.5016 -1.1210 N 0 0 0 0 0 0 1.2460 -0.6352 -0.1329 N 0 0 0 0 0 0 0.0480 0.0591 0.0087 C 0 0 0 0 0 0 -1.1089 -0.5143 0.1021 N 0 0 0 0 0 0 0.1235 1.5212 0.0845 C 0 0 0 0 0 0 1.0382 2.3564 -0.5096 C 0 0 0 0 0 0 0.8130 3.7368 -0.2275 C 0 0 0 0 0 0 -0.2773 3.9428 0.5757 C 0 0 0 0 0 0 -1.0564 2.4406 0.9935 S 0 0 0 0 0 0 1.0583 -3.2884 -2.5809 C 0 0 0 0 0 0 2.4023 -3.5954 -2.8707 C 0 0 0 0 0 0 2.6654 -4.3354 -4.0343 C 0 0 0 0 0 0 1.6998 -4.7601 -4.8733 N 0 0 0 0 0 0 0.4192 -4.4516 -4.5877 C 0 0 0 0 0 0 0.0403 -3.7180 -3.4523 C 0 0 0 0 0 0 -2.7212 -6.1257 2.6967 H 0 0 0 0 0 0 -2.1237 -7.6925 2.1634 H 0 0 0 0 0 0 -0.9941 -6.3791 2.4690 H 0 0 0 0 0 0 -1.3306 -6.7158 0.0413 H 0 0 0 0 0 0 -4.2767 -6.0558 0.5080 H 0 0 0 0 0 0 -3.5017 -6.2725 -1.0578 H 0 0 0 0 0 0 -3.6244 -7.6271 0.0577 H 0 0 0 0 0 0 -3.4768 -4.0377 1.6714 H 0 0 0 0 0 0 -2.9938 -1.6373 1.4161 H 0 0 0 0 0 0 -0.0997 -4.9828 -0.8155 H 0 0 0 0 0 0 2.0465 -0.0943 0.1575 H 0 0 0 0 0 0 1.8497 2.0270 -1.1421 H 0 0 0 0 0 0 1.4465 4.5178 -0.6236 H 0 0 0 0 0 0 -0.6804 4.8771 0.9402 H 0 0 0 0 0 0 3.2079 -3.2752 -2.2264 H 0 0 0 0 0 0 3.6795 -4.5967 -4.2985 H 0 0 0 0 0 0 -0.3262 -4.8026 -5.2860 H 0 0 0 0 0 0 -0.9995 -3.4894 -3.2655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00412464 > 14.7281 > 9.31818e-05 > 1 > ZINC00412464-81 $$$$ ZINC00412475 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.7225 -2.9158 1.3087 C 0 0 0 0 0 0 2.1120 -1.6233 0.6201 C 0 0 0 0 0 0 3.1352 -1.5770 -0.3509 C 0 0 0 0 0 0 3.4924 -0.3655 -0.9867 C 0 0 0 0 0 0 4.5280 -0.4145 -1.9432 C 0 0 0 0 0 0 4.9348 0.7466 -2.6090 C 0 0 0 0 0 0 4.2951 1.9526 -2.3055 C 0 0 0 0 0 0 3.2622 1.9904 -1.3496 C 0 0 0 0 0 0 2.8030 0.8407 -0.6407 C 0 0 0 0 0 0 1.7859 0.7492 0.3308 N 0 0 0 0 0 0 1.4598 -0.4040 0.9257 C 0 0 0 0 0 0 0.4706 -0.1774 1.7952 N 0 0 0 0 0 0 0.1838 1.1918 1.7163 N 0 0 0 0 0 0 1.0062 1.7364 0.8101 C 0 0 0 0 0 0 0.9644 3.4561 0.3943 S 0 0 0 0 0 0 -0.1238 4.0616 1.7338 C 0 0 0 0 0 0 -0.3484 5.5742 1.7447 C 0 0 0 0 0 0 -0.9101 6.0825 2.7112 O 0 0 0 0 0 0 0.0810 6.2510 0.6647 N 0 0 0 0 0 0 0.0210 7.6386 0.3603 C 0 0 0 0 0 0 0.3612 8.0201 -0.9558 C 0 0 0 0 0 0 0.3382 9.3752 -1.3388 C 0 0 0 0 0 0 -0.0213 10.3651 -0.4057 C 0 0 0 0 0 0 -0.3550 9.9969 0.9109 C 0 0 0 0 0 0 -0.3327 8.6421 1.2956 C 0 0 0 0 0 0 0.6724 -3.1394 1.1179 H 0 0 0 0 0 0 2.3229 -3.7553 0.9588 H 0 0 0 0 0 0 1.8577 -2.8207 2.3866 H 0 0 0 0 0 0 3.6537 -2.4889 -0.6091 H 0 0 0 0 0 0 5.0187 -1.3499 -2.1712 H 0 0 0 0 0 0 5.7285 0.7124 -3.3419 H 0 0 0 0 0 0 4.5965 2.8609 -2.8075 H 0 0 0 0 0 0 2.8441 2.9652 -1.1925 H 0 0 0 0 0 0 -1.0976 3.5768 1.6570 H 0 0 0 0 0 0 0.3007 3.7739 2.6965 H 0 0 0 0 0 0 0.4932 5.6578 -0.0399 H 0 0 0 0 0 0 0.6392 7.2756 -1.6874 H 0 0 0 0 0 0 0.5962 9.6556 -2.3497 H 0 0 0 0 0 0 -0.0399 11.4054 -0.6977 H 0 0 0 0 0 0 -0.6283 10.7538 1.6316 H 0 0 0 0 0 0 -0.5867 8.4028 2.3169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00412475 > 30.3806 > 0.000121127 > 1 > ZINC00412475-82 $$$$ ZINC00414793 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 1.2184 -2.1975 -0.0197 C 0 0 0 0 0 0 1.1946 -0.6830 -0.0106 C 0 0 0 0 0 0 -0.0342 0.0053 0.0011 C 0 0 0 0 0 0 -0.0555 1.4134 0.0067 C 0 0 0 0 0 0 1.1487 2.1548 -0.0008 C 0 0 0 0 0 0 2.3798 1.4535 -0.0149 C 0 0 0 0 0 0 2.4005 0.0449 -0.0204 C 0 0 0 0 0 0 1.0817 3.6464 0.0055 C 0 0 0 0 0 0 0.0163 4.2650 0.0164 O 0 0 0 0 0 0 2.4129 4.4041 -0.0022 C 0 0 0 0 0 0 2.2241 6.2163 0.0080 S 0 0 0 0 0 0 3.9286 6.6224 -0.0045 C 0 0 0 0 0 0 4.9810 5.8013 -0.0177 N 0 0 0 0 0 0 6.0868 6.6202 -0.0229 N 0 0 0 0 0 0 5.6174 7.8729 -0.0124 C 0 0 0 0 0 0 4.2600 7.9364 -0.0005 O 0 0 0 0 0 0 6.3346 9.1484 -0.0118 C 0 0 0 0 0 0 5.8538 10.4330 -0.0010 C 0 0 0 0 0 0 6.9237 11.3131 -0.0054 N 0 0 0 0 0 0 6.8247 12.3181 0.0007 H 0 0 0 0 0 0 8.1190 10.6233 -0.0192 C 0 0 0 0 0 0 7.7764 9.2362 -0.0236 C 0 0 0 0 0 0 8.8544 8.3151 -0.0376 C 0 0 0 0 0 0 10.1955 8.7505 -0.0466 C 0 0 0 0 0 0 10.4969 10.1250 -0.0420 C 0 0 0 0 0 0 9.4527 11.0671 -0.0282 C 0 0 0 0 0 0 1.2122 -2.5674 -1.0452 H 0 0 0 0 0 0 2.1117 -2.5766 0.4775 H 0 0 0 0 0 0 0.3488 -2.6037 0.4976 H 0 0 0 0 0 0 -0.9664 -0.5414 0.0054 H 0 0 0 0 0 0 -1.0082 1.9256 0.0163 H 0 0 0 0 0 0 3.3268 1.9724 -0.0222 H 0 0 0 0 0 0 3.3481 -0.4748 -0.0328 H 0 0 0 0 0 0 2.9919 4.1068 0.8720 H 0 0 0 0 0 0 2.9770 4.1151 -0.8888 H 0 0 0 0 0 0 4.8279 10.7759 0.0095 H 0 0 0 0 0 0 8.6470 7.2549 -0.0414 H 0 0 0 0 0 0 10.9965 8.0240 -0.0573 H 0 0 0 0 0 0 11.5271 10.4536 -0.0490 H 0 0 0 0 0 0 9.6794 12.1223 -0.0246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC00414793 > 11.7353 > 8.88854e-05 > 1 > ZINC00414793-83 $$$$ ZINC00416665 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -6.0474 1.3221 2.0621 C 0 0 0 0 0 0 -6.0843 1.1588 0.6171 N 0 0 0 0 0 0 -7.1434 0.9387 -0.1953 C 0 0 0 0 0 0 -6.7886 0.8039 -1.4775 N 0 0 0 0 0 0 -5.4246 0.9680 -1.5163 N 0 0 0 0 0 0 -5.0564 1.1776 -0.2534 C 0 0 0 0 0 0 -3.3944 1.4612 0.2692 S 0 0 0 0 0 0 -2.5396 1.2003 -1.3261 C 0 0 0 0 0 0 -1.0180 1.3387 -1.2683 C 0 0 0 0 0 0 -0.3515 0.9887 -2.2381 O 0 0 0 0 0 0 -0.5021 1.8388 -0.1317 N 0 0 0 0 0 0 0.8526 2.0861 0.2255 C 0 0 0 0 0 0 1.1289 2.2916 1.5950 C 0 0 0 0 0 0 2.4425 2.5566 2.0287 C 0 0 0 0 0 0 3.4922 2.6260 1.0935 C 0 0 0 0 0 0 3.2274 2.4340 -0.2746 C 0 0 0 0 0 0 1.9147 2.1679 -0.7096 C 0 0 0 0 0 0 4.2376 2.5113 -1.1723 F 0 0 0 0 0 0 -8.5362 0.8399 0.2357 C 0 0 0 0 0 0 -9.3304 -0.2406 -0.2048 C 0 0 0 0 0 0 -10.6730 -0.3513 0.2075 C 0 0 0 0 0 0 -11.2301 0.6211 1.0603 C 0 0 0 0 0 0 -10.4460 1.7064 1.4969 C 0 0 0 0 0 0 -9.1033 1.8167 1.0841 C 0 0 0 0 0 0 -6.0715 2.3828 2.3115 H 0 0 0 0 0 0 -6.8989 0.8220 2.5235 H 0 0 0 0 0 0 -5.1377 0.8800 2.4688 H 0 0 0 0 0 0 -2.9165 1.9140 -2.0595 H 0 0 0 0 0 0 -2.7771 0.2036 -1.7003 H 0 0 0 0 0 0 -1.1960 2.0106 0.5816 H 0 0 0 0 0 0 0.3360 2.2419 2.3275 H 0 0 0 0 0 0 2.6463 2.7071 3.0788 H 0 0 0 0 0 0 4.5019 2.8296 1.4187 H 0 0 0 0 0 0 1.7521 2.0381 -1.7686 H 0 0 0 0 0 0 -8.9058 -0.9845 -0.8645 H 0 0 0 0 0 0 -11.2758 -1.1806 -0.1344 H 0 0 0 0 0 0 -12.2610 0.5376 1.3737 H 0 0 0 0 0 0 -10.8769 2.4571 2.1439 H 0 0 0 0 0 0 -8.5117 2.6585 1.4126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00416665 > 2.64058 > 0.000108357 > 1 > ZINC00416665-84 $$$$ ZINC00416866 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 4.9040 5.9842 -0.0546 C 0 0 0 0 0 0 3.5075 6.3833 0.0337 N 0 0 0 0 0 0 2.3879 5.6317 -0.0815 C 0 0 0 0 0 0 1.2700 6.3451 0.1032 N 0 0 0 0 0 0 1.6735 7.6378 0.3287 N 0 0 0 0 0 0 3.0054 7.6113 0.2702 C 0 0 0 0 0 0 4.0451 9.0232 0.4838 S 0 0 0 0 0 0 2.7769 10.3135 0.6575 C 0 0 0 0 0 0 3.4439 11.6649 0.8380 C 0 0 0 0 0 0 4.0160 12.0288 2.0708 C 0 0 0 0 0 0 4.6151 13.2942 2.1888 C 0 0 0 0 0 0 4.6184 14.1428 1.0687 C 0 0 0 0 0 0 4.0729 13.8024 -0.1144 N 0 0 0 0 0 0 3.5012 12.5880 -0.2235 C 0 0 0 0 0 0 2.3502 4.1928 -0.3520 C 0 0 0 0 0 0 3.1217 3.6659 -1.4116 C 0 0 0 0 0 0 3.1303 2.2821 -1.6763 C 0 0 0 0 0 0 3.9081 1.7631 -2.7322 C 0 0 0 0 0 0 3.9147 0.3782 -2.9892 C 0 0 0 0 0 0 3.1443 -0.4912 -2.1928 C 0 0 0 0 0 0 2.3647 0.0225 -1.1381 C 0 0 0 0 0 0 2.3547 1.4082 -0.8768 C 0 0 0 0 0 0 1.5729 1.9302 0.1726 C 0 0 0 0 0 0 1.5593 3.3143 0.4328 C 0 0 0 0 0 0 0.7689 3.7725 1.4499 O 0 0 0 0 0 0 5.2677 6.1429 -1.0698 H 0 0 0 0 0 0 5.5092 6.5728 0.6353 H 0 0 0 0 0 0 5.0186 4.9336 0.2125 H 0 0 0 0 0 0 2.1357 10.3226 -0.2254 H 0 0 0 0 0 0 2.1430 10.0982 1.5189 H 0 0 0 0 0 0 3.9975 11.3499 2.9110 H 0 0 0 0 0 0 5.0660 13.6108 3.1173 H 0 0 0 0 0 0 5.0707 15.1220 1.1247 H 0 0 0 0 0 0 3.0750 12.3484 -1.1867 H 0 0 0 0 0 0 3.7092 4.3310 -2.0265 H 0 0 0 0 0 0 4.5021 2.4208 -3.3500 H 0 0 0 0 0 0 4.5107 -0.0180 -3.7987 H 0 0 0 0 0 0 3.1495 -1.5533 -2.3914 H 0 0 0 0 0 0 1.7746 -0.6510 -0.5333 H 0 0 0 0 0 0 0.9714 1.2710 0.7816 H 0 0 0 0 0 0 0.6001 4.7066 1.3866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 M END > ZINC00416866 > -11.3925 > 9.57857e-05 > 1 > ZINC00416866-85 $$$$ ZINC00417626 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -5.7007 6.1197 11.7706 C 0 0 0 0 0 0 -4.7206 5.6045 10.8818 O 0 0 0 0 0 0 -5.0647 5.4350 9.5576 C 0 0 0 0 0 0 -6.3387 5.7411 9.0217 C 0 0 0 0 0 0 -6.5983 5.5344 7.6545 C 0 0 0 0 0 0 -5.5919 5.0216 6.8111 C 0 0 0 0 0 0 -5.8530 4.8149 5.4425 C 0 0 0 0 0 0 -4.8525 4.3017 4.5915 C 0 0 0 0 0 0 -4.8246 3.9902 3.1785 C 0 0 0 0 0 0 -3.6025 3.4967 2.7880 C 0 0 0 0 0 0 -2.4339 3.4012 4.0855 S 0 0 0 0 0 0 -3.6084 4.0285 5.2285 C 0 0 0 0 0 0 -3.3179 4.2145 6.5466 N 0 0 0 0 0 0 -4.3072 4.7072 7.3243 C 0 0 0 0 0 0 -4.0715 4.9231 8.6978 C 0 0 0 0 0 0 -3.1799 3.0777 1.4355 C 0 0 0 0 0 0 -3.8933 3.3174 0.4637 O 0 0 0 0 0 0 -2.0317 2.4101 1.3195 N 0 0 0 0 0 0 -1.4747 1.9111 0.0771 C 0 0 0 0 0 0 -0.1469 1.2097 0.3153 C 0 0 0 0 0 0 0.5690 0.6577 -0.7615 C 0 0 0 0 0 0 1.7928 0.0178 -0.5012 C 0 0 0 0 0 0 2.2514 -0.0446 0.8251 C 0 0 0 0 0 0 1.4678 0.5353 1.8366 C 0 0 0 0 0 0 0.2934 1.1502 1.5947 N 0 0 0 0 0 0 -6.0212 7.1195 11.4746 H 0 0 0 0 0 0 -6.5696 5.4629 11.8302 H 0 0 0 0 0 0 -5.2749 6.1935 12.7712 H 0 0 0 0 0 0 -7.1324 6.1351 9.6381 H 0 0 0 0 0 0 -7.5748 5.7723 7.2585 H 0 0 0 0 0 0 -6.8248 5.0487 5.0343 H 0 0 0 0 0 0 -5.6607 4.1270 2.5083 H 0 0 0 0 0 0 -3.0982 4.6883 9.1023 H 0 0 0 0 0 0 -1.4544 2.2060 2.1267 H 0 0 0 0 0 0 -1.3269 2.7388 -0.6180 H 0 0 0 0 0 0 -2.1745 1.2136 -0.3853 H 0 0 0 0 0 0 0.1882 0.7232 -1.7705 H 0 0 0 0 0 0 2.3694 -0.4172 -1.3044 H 0 0 0 0 0 0 3.1866 -0.5272 1.0667 H 0 0 0 0 0 0 1.7914 0.5049 2.8666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 15 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 M END > ZINC00417626 > -63.2628 > 7.66706e-05 > 1 > ZINC00417626-86 $$$$ ZINC00417658 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -3.1043 4.9458 -0.7376 C 0 0 0 0 0 0 -1.7321 4.7715 -0.3023 N 0 0 0 0 0 0 -1.0831 3.5538 -0.0719 C 0 0 0 0 0 0 -1.5673 2.2348 -0.1953 C 0 0 0 0 0 0 -0.7267 1.1442 0.0942 C 0 0 0 0 0 0 0.5994 1.3684 0.5073 C 0 0 0 0 0 0 1.0868 2.6837 0.6308 C 0 0 0 0 0 0 0.2617 3.7963 0.3454 C 0 0 0 0 0 0 0.4349 5.2225 0.3653 C 0 0 0 0 0 0 -0.8069 5.7820 -0.0392 C 0 0 0 0 0 0 -1.0339 7.1252 -0.1457 N 0 0 0 0 0 0 0.0656 7.8118 0.1847 C 0 0 0 0 0 0 1.2640 7.3505 0.5712 N 0 0 0 0 0 0 1.4651 6.0243 0.6686 N 0 0 0 0 0 0 -0.0406 9.5845 0.0949 S 0 0 0 0 0 0 -1.8385 9.8416 -0.0903 C 0 0 0 0 0 0 -2.2825 11.3023 -0.0828 C 0 0 0 0 0 0 -3.4846 11.5510 -0.1233 O 0 0 0 0 0 0 -1.3092 12.2286 -0.0243 N 0 0 0 0 0 0 -1.3891 13.6478 0.0023 C 0 0 0 0 0 0 -0.2081 14.3496 0.3278 C 0 0 0 0 0 0 -0.1976 15.7574 0.3650 C 0 0 0 0 0 0 -1.3694 16.4789 0.0710 C 0 0 0 0 0 0 -2.5499 15.7895 -0.2631 C 0 0 0 0 0 0 -2.5623 14.3815 -0.3007 C 0 0 0 0 0 0 -3.1961 4.6481 -1.7819 H 0 0 0 0 0 0 -3.7659 4.3309 -0.1276 H 0 0 0 0 0 0 -3.4078 5.9884 -0.6387 H 0 0 0 0 0 0 -2.5841 2.0547 -0.5122 H 0 0 0 0 0 0 -1.0991 0.1341 -0.0006 H 0 0 0 0 0 0 1.2454 0.5312 0.7298 H 0 0 0 0 0 0 2.1062 2.8514 0.9476 H 0 0 0 0 0 0 -2.1725 9.3891 -1.0244 H 0 0 0 0 0 0 -2.3567 9.3272 0.7197 H 0 0 0 0 0 0 -0.3822 11.8339 0.0480 H 0 0 0 0 0 0 0.7019 13.8143 0.5569 H 0 0 0 0 0 0 0.7107 16.2841 0.6195 H 0 0 0 0 0 0 -1.3629 17.5591 0.0992 H 0 0 0 0 0 0 -3.4506 16.3397 -0.4937 H 0 0 0 0 0 0 -3.4845 13.8905 -0.5711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00417658 > -0.610262 > 0.000103035 > 1 > ZINC00417658-87 $$$$ ZINC00418191 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 3.4088 8.9880 -3.4203 C 0 0 0 0 0 0 2.5138 9.0663 -2.2756 N 0 0 0 0 0 0 1.9491 10.2149 -1.7208 C 0 0 0 0 0 0 1.2095 9.8056 -0.6371 C 0 0 0 0 0 0 1.2808 8.4209 -0.5268 N 0 0 0 0 0 0 2.0642 8.0385 -1.5293 C 0 0 0 0 0 0 2.4890 6.3595 -1.8691 S 0 0 0 0 0 0 1.5683 5.5441 -0.5158 C 0 0 0 0 0 0 1.6612 4.0299 -0.4323 C 0 0 0 0 0 0 1.0500 3.3498 0.4895 N 0 0 0 0 0 0 2.8919 4.0844 -2.1067 H 0 0 0 0 0 0 1.2047 1.9521 0.4730 C 0 0 0 0 0 0 0.5579 1.1759 1.4563 C 0 0 0 0 0 0 0.6970 -0.2261 1.4614 C 0 0 0 0 0 0 1.4844 -0.8638 0.4829 C 0 0 0 0 0 0 2.1352 -0.0986 -0.5044 C 0 0 0 0 0 0 1.9968 1.3052 -0.5107 C 0 0 0 0 0 0 2.6750 2.1560 -1.5470 C 0 0 0 0 0 0 3.3789 1.6782 -2.4347 O 0 0 0 0 0 0 2.4576 3.4724 -1.4341 N 0 0 0 0 0 0 2.1770 11.5544 -2.2524 C 0 0 0 0 0 0 2.6684 12.5741 -1.4088 C 0 0 0 0 0 0 2.8856 13.8729 -1.9080 C 0 0 0 0 0 0 2.6072 14.1653 -3.2562 C 0 0 0 0 0 0 2.1088 13.1579 -4.1030 C 0 0 0 0 0 0 1.8925 11.8597 -3.6022 C 0 0 0 0 0 0 2.8332 8.7747 -4.3207 H 0 0 0 0 0 0 3.9439 9.9287 -3.5504 H 0 0 0 0 0 0 4.1482 8.2012 -3.2719 H 0 0 0 0 0 0 0.6279 10.3972 0.0549 H 0 0 0 0 0 0 0.5150 5.8133 -0.6046 H 0 0 0 0 0 0 1.9139 5.9563 0.4331 H 0 0 0 0 0 0 -0.0483 1.6557 2.2112 H 0 0 0 0 0 0 0.1979 -0.8130 2.2186 H 0 0 0 0 0 0 1.5896 -1.9392 0.4889 H 0 0 0 0 0 0 2.7401 -0.5857 -1.2566 H 0 0 0 0 0 0 2.8878 12.3642 -0.3715 H 0 0 0 0 0 0 3.2655 14.6459 -1.2557 H 0 0 0 0 0 0 2.7725 15.1619 -3.6391 H 0 0 0 0 0 0 1.8887 13.3823 -5.1367 H 0 0 0 0 0 0 1.5005 11.0986 -4.2616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 18 19 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00418191 > -21.3601 > 0.0001058 > 1 > ZINC00418191-88 $$$$ ZINC00418191 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.2236 8.7530 -3.3182 C 0 0 0 0 0 0 1.9694 8.9499 -2.0844 N 0 0 0 0 0 0 2.4811 10.1493 -1.5888 C 0 0 0 0 0 0 3.1398 9.8435 -0.4220 C 0 0 0 0 0 0 3.0207 8.4813 -0.1697 N 0 0 0 0 0 0 2.3117 8.0047 -1.1871 C 0 0 0 0 0 0 1.8514 6.3095 -1.3723 S 0 0 0 0 0 0 2.6161 5.6286 0.1420 C 0 0 0 0 0 0 2.4420 4.1369 0.3663 C 0 0 0 0 0 0 1.7201 3.4862 -0.6225 N 0 0 0 0 0 0 1.3651 4.0206 -1.4043 H 0 0 0 0 0 0 1.4652 2.1698 -0.5950 C 0 0 0 0 0 0 0.7296 1.5240 -1.6087 C 0 0 0 0 0 0 0.4971 0.1374 -1.5192 C 0 0 0 0 0 0 0.9968 -0.5965 -0.4242 C 0 0 0 0 0 0 1.7324 0.0525 0.5882 C 0 0 0 0 0 0 1.9705 1.4419 0.5071 C 0 0 0 0 0 0 2.7573 2.1873 1.5723 C 0 0 0 0 0 0 3.1985 1.5574 2.5328 O 0 0 0 0 0 0 2.9496 3.5673 1.4175 N 0 0 0 0 0 0 2.3116 11.4307 -2.2660 C 0 0 0 0 0 0 3.4413 12.2129 -2.5890 C 0 0 0 0 0 0 3.2905 13.4546 -3.2359 C 0 0 0 0 0 0 2.0057 13.9285 -3.5608 C 0 0 0 0 0 0 0.8726 13.1601 -3.2349 C 0 0 0 0 0 0 1.0255 11.9185 -2.5884 C 0 0 0 0 0 0 0.1549 8.7671 -3.1054 H 0 0 0 0 0 0 1.4579 9.5402 -4.0348 H 0 0 0 0 0 0 1.4873 7.7984 -3.7730 H 0 0 0 0 0 0 3.6728 10.4973 0.2529 H 0 0 0 0 0 0 2.2067 6.1548 1.0054 H 0 0 0 0 0 0 3.6842 5.8495 0.1220 H 0 0 0 0 0 0 0.3415 2.0754 -2.4526 H 0 0 0 0 0 0 -0.0659 -0.3659 -2.2918 H 0 0 0 0 0 0 0.8162 -1.6600 -0.3595 H 0 0 0 0 0 0 2.1119 -0.5177 1.4242 H 0 0 0 0 0 0 4.4343 11.8614 -2.3463 H 0 0 0 0 0 0 4.1614 14.0447 -3.4823 H 0 0 0 0 0 0 1.8895 14.8817 -4.0555 H 0 0 0 0 0 0 -0.1148 13.5253 -3.4776 H 0 0 0 0 0 0 0.1462 11.3434 -2.3354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 20 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 18 19 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00418191 > -11.0916 > 0.000122374 > 1 > ZINC00418191-89 $$$$ ZINC00418191 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.2840 8.7236 -3.6531 C 0 0 0 0 0 0 2.2379 8.9451 -2.2156 N 0 0 0 0 0 0 2.2154 10.1702 -1.5489 C 0 0 0 0 0 0 2.2132 9.8857 -0.2044 C 0 0 0 0 0 0 2.2030 8.5068 -0.0244 N 0 0 0 0 0 0 2.2134 8.0009 -1.2543 C 0 0 0 0 0 0 2.1957 6.2807 -1.6251 S 0 0 0 0 0 0 2.2518 5.6311 0.0721 C 0 0 0 0 0 0 2.2632 4.1189 0.0346 C 0 0 0 0 0 0 1.0849 3.5119 -0.0486 N 0 0 0 0 0 0 4.6368 0.6725 -0.1907 H 0 0 0 0 0 0 1.0859 2.1741 -0.1244 C 0 0 0 0 0 0 -0.1307 1.4727 -0.2167 C 0 0 0 0 0 0 -0.1576 0.0673 -0.2931 C 0 0 0 0 0 0 1.0481 -0.6576 -0.2755 C 0 0 0 0 0 0 2.2774 0.0233 -0.1838 C 0 0 0 0 0 0 2.2938 1.4361 -0.1111 C 0 0 0 0 0 0 3.4766 2.1939 -0.0186 C 0 0 0 0 0 0 4.6990 1.5916 -0.0058 O 0 0 0 0 0 0 3.4519 3.5285 0.0553 N 0 0 0 0 0 0 2.2147 11.4566 -2.2379 C 0 0 0 0 0 0 3.2000 12.4206 -1.9339 C 0 0 0 0 0 0 3.2053 13.6686 -2.5864 C 0 0 0 0 0 0 2.2199 13.9662 -3.5461 C 0 0 0 0 0 0 1.2281 13.0150 -3.8499 C 0 0 0 0 0 0 1.2248 11.7675 -3.1967 C 0 0 0 0 0 0 1.2755 8.5527 -4.0290 H 0 0 0 0 0 0 2.7158 9.5870 -4.1590 H 0 0 0 0 0 0 2.9038 7.8570 -3.8834 H 0 0 0 0 0 0 2.2044 10.5638 0.6366 H 0 0 0 0 0 0 1.3849 5.9800 0.6340 H 0 0 0 0 0 0 3.1436 5.9983 0.5815 H 0 0 0 0 0 0 -1.0489 2.0390 -0.2281 H 0 0 0 0 0 0 -1.1024 -0.4525 -0.3633 H 0 0 0 0 0 0 1.0269 -1.7384 -0.3310 H 0 0 0 0 0 0 3.1891 -0.5525 -0.1659 H 0 0 0 0 0 0 3.9639 12.2051 -1.2001 H 0 0 0 0 0 0 3.9660 14.3984 -2.3498 H 0 0 0 0 0 0 2.2229 14.9237 -4.0460 H 0 0 0 0 0 0 0.4674 13.2436 -4.5821 H 0 0 0 0 0 0 0.4522 11.0497 -3.4330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 20 2 0 0 0 18 19 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00418191 > -99.2861 > 5.90919e-05 > 1 > ZINC00418191-90 $$$$ ZINC00418191 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.2646 8.8982 -3.4362 C 0 0 0 0 0 0 2.4744 9.1207 -2.2161 N 0 0 0 0 0 0 2.0446 10.3115 -1.6793 C 0 0 0 0 0 0 1.3695 10.0329 -0.5191 C 0 0 0 0 0 0 2.0539 8.1216 -1.4217 C 0 0 0 0 0 0 2.3287 6.3943 -1.6870 S 0 0 0 0 0 0 1.5493 5.4851 -0.3084 C 0 0 0 0 0 0 1.6564 3.9663 -0.3222 C 0 0 0 0 0 0 1.1316 3.2452 0.6187 N 0 0 0 0 0 0 2.7345 4.0895 -2.1097 H 0 0 0 0 0 0 1.2812 1.8497 0.5215 C 0 0 0 0 0 0 0.7268 1.0253 1.5221 C 0 0 0 0 0 0 0.8636 -0.3748 1.4465 C 0 0 0 0 0 0 1.5557 -0.9626 0.3699 C 0 0 0 0 0 0 2.1138 -0.1497 -0.6356 C 0 0 0 0 0 0 1.9778 1.2522 -0.5614 C 0 0 0 0 0 0 2.5587 2.1526 -1.6139 C 0 0 0 0 0 0 3.1768 1.7283 -2.5864 O 0 0 0 0 0 0 2.3559 3.4623 -1.4196 N 0 0 0 0 0 0 2.2851 11.6421 -2.2597 C 0 0 0 0 0 0 2.8536 12.6700 -1.4744 C 0 0 0 0 0 0 3.0817 13.9486 -2.0188 C 0 0 0 0 0 0 2.7385 14.2158 -3.3565 C 0 0 0 0 0 0 2.1659 13.2033 -4.1474 C 0 0 0 0 0 0 1.9395 11.9255 -3.6008 C 0 0 0 0 0 0 2.6015 8.5852 -4.2435 H 0 0 0 0 0 0 3.7802 9.8152 -3.7226 H 0 0 0 0 0 0 4.0151 8.1266 -3.2594 H 0 0 0 0 0 0 0.8841 10.6919 0.1904 H 0 0 0 0 0 0 0.4899 5.7425 -0.2816 H 0 0 0 0 0 0 1.9838 5.8396 0.6270 H 0 0 0 0 0 0 0.1931 1.4622 2.3540 H 0 0 0 0 0 0 0.4362 -1.0006 2.2168 H 0 0 0 0 0 0 1.6588 -2.0373 0.3149 H 0 0 0 0 0 0 2.6453 -0.6009 -1.4623 H 0 0 0 0 0 0 3.1312 12.4894 -0.4457 H 0 0 0 0 0 0 3.5218 14.7284 -1.4125 H 0 0 0 0 0 0 2.9130 15.1977 -3.7755 H 0 0 0 0 0 0 1.8985 13.4117 -5.1744 H 0 0 0 0 0 0 1.4903 11.1675 -4.2265 H 0 0 0 0 0 0 1.3891 8.6665 -0.3937 N 0 3 0 0 0 0 0.9610 8.1479 0.3632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 29 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 41 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC00418191 > 11.4682 > 0.000160737 > 1 > ZINC00418191-91 $$$$ ZINC00418191 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.2423 9.5513 -2.3548 C 0 0 0 0 0 0 0.9845 8.9850 -1.7756 N 0 0 0 0 0 0 2.2646 9.4887 -1.8162 C 0 0 0 0 0 0 3.0888 8.6009 -1.1741 C 0 0 0 0 0 0 1.0064 7.8259 -1.0968 C 0 0 0 0 0 0 -0.3852 6.7840 -0.7518 S 0 0 0 0 0 0 0.0320 5.7237 0.6662 C 0 0 0 0 0 0 1.0765 4.6648 0.3710 C 0 0 0 0 0 0 0.5705 3.4033 0.0992 N 0 0 0 0 0 0 -0.4207 3.2022 0.1104 H 0 0 0 0 0 0 1.3606 2.3555 -0.1870 C 0 0 0 0 0 0 0.8385 1.0723 -0.4464 C 0 0 0 0 0 0 1.7188 0.0121 -0.7386 C 0 0 0 0 0 0 3.1103 0.2330 -0.7711 C 0 0 0 0 0 0 3.6309 1.5168 -0.5119 C 0 0 0 0 0 0 2.7562 2.5854 -0.2184 C 0 0 0 0 0 0 3.2672 3.9850 0.0632 C 0 0 0 0 0 0 4.4742 4.2108 0.0079 O 0 0 0 0 0 0 2.3352 4.9931 0.3555 N 0 0 0 0 0 0 2.6612 10.7536 -2.4553 C 0 0 0 0 0 0 3.7237 10.7785 -3.3862 C 0 0 0 0 0 0 4.1154 11.9846 -3.9988 C 0 0 0 0 0 0 3.4505 13.1832 -3.6828 C 0 0 0 0 0 0 2.3954 13.1736 -2.7526 C 0 0 0 0 0 0 2.0054 11.9660 -2.1421 C 0 0 0 0 0 0 -0.8142 10.0489 -1.5710 H 0 0 0 0 0 0 0.0082 10.2686 -3.1367 H 0 0 0 0 0 0 -0.8445 8.7581 -2.7995 H 0 0 0 0 0 0 4.1567 8.6204 -0.9966 H 0 0 0 0 0 0 -0.8853 5.2502 1.0193 H 0 0 0 0 0 0 0.3758 6.3519 1.4894 H 0 0 0 0 0 0 -0.2250 0.8821 -0.4241 H 0 0 0 0 0 0 1.3277 -0.9758 -0.9370 H 0 0 0 0 0 0 3.7805 -0.5858 -0.9939 H 0 0 0 0 0 0 4.7004 1.6722 -0.5380 H 0 0 0 0 0 0 4.2470 9.8703 -3.6493 H 0 0 0 0 0 0 4.9268 11.9935 -4.7137 H 0 0 0 0 0 0 3.7512 14.1101 -4.1523 H 0 0 0 0 0 0 1.8884 14.0966 -2.5068 H 0 0 0 0 0 0 1.1985 11.9858 -1.4237 H 0 0 0 0 0 0 2.2729 7.5899 -0.7402 N 0 3 0 0 0 0 2.5701 6.7440 -0.2487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 29 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 41 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 19 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC00418191 > 3.11779 > 0.000188481 > 1 > ZINC00418191-92 $$$$ ZINC00418191 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.3859 8.1578 -0.8194 C 0 0 0 0 0 0 1.0223 8.2482 -0.4082 N 0 0 0 0 0 0 2.1308 8.4742 -1.1898 C 0 0 0 0 0 0 3.2372 8.4391 -0.3804 C 0 0 0 0 0 0 1.4340 8.0638 0.8570 C 0 0 0 0 0 0 0.4462 7.6459 2.2596 S 0 0 0 0 0 0 0.2934 5.8241 2.2257 C 0 0 0 0 0 0 1.3151 5.2329 1.2693 C 0 0 0 0 0 0 0.9277 5.0909 0.0088 N 0 0 0 0 0 0 4.7828 4.4040 2.2215 H 0 0 0 0 0 0 1.8429 4.6904 -0.8903 C 0 0 0 0 0 0 1.4908 4.5147 -2.2394 C 0 0 0 0 0 0 2.4568 4.1461 -3.1964 C 0 0 0 0 0 0 3.7975 3.9685 -2.8059 C 0 0 0 0 0 0 4.1691 4.1538 -1.4602 C 0 0 0 0 0 0 3.1911 4.5190 -0.5098 C 0 0 0 0 0 0 3.4942 4.7241 0.8463 C 0 0 0 0 0 0 4.7703 4.6322 1.3039 O 0 0 0 0 0 0 2.5619 5.1277 1.7186 N 0 0 0 0 0 0 2.1128 8.6709 -2.6463 C 0 0 0 0 0 0 2.8890 7.8372 -3.4815 C 0 0 0 0 0 0 2.8807 8.0120 -4.8786 C 0 0 0 0 0 0 2.0974 9.0281 -5.4559 C 0 0 0 0 0 0 1.3236 9.8679 -4.6341 C 0 0 0 0 0 0 1.3325 9.6899 -3.2371 C 0 0 0 0 0 0 -0.4511 7.9606 -1.8895 H 0 0 0 0 0 0 -0.8765 7.3384 -0.2931 H 0 0 0 0 0 0 -0.8898 9.0964 -0.5875 H 0 0 0 0 0 0 4.2882 8.5573 -0.6115 H 0 0 0 0 0 0 -0.7139 5.5495 1.9095 H 0 0 0 0 0 0 0.4349 5.4213 3.2294 H 0 0 0 0 0 0 0.4614 4.6437 -2.5387 H 0 0 0 0 0 0 2.1699 3.9946 -4.2282 H 0 0 0 0 0 0 4.5397 3.6755 -3.5388 H 0 0 0 0 0 0 5.1977 4.0062 -1.1595 H 0 0 0 0 0 0 3.4909 7.0441 -3.0600 H 0 0 0 0 0 0 3.4745 7.3664 -5.5108 H 0 0 0 0 0 0 2.0911 9.1645 -6.5288 H 0 0 0 0 0 0 0.7247 10.6507 -5.0789 H 0 0 0 0 0 0 0.7351 10.3500 -2.6244 H 0 0 0 0 0 0 2.7650 8.1940 0.8828 N 0 3 0 0 0 0 3.3298 8.0578 1.7135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 29 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 41 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 17 18 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC00418191 > -95.4974 > 0.000127304 > 1 > ZINC00418191-93 $$$$ ZINC00420005 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.4606 -3.3770 -11.6393 C 0 0 0 0 0 0 3.1714 -3.2158 -10.1612 C 0 0 0 0 0 0 1.8548 -3.3578 -9.6789 C 0 0 0 0 0 0 1.5857 -3.2083 -8.3045 C 0 0 0 0 0 0 2.6250 -2.9027 -7.3991 C 0 0 0 0 0 0 3.9474 -2.7764 -7.8870 C 0 0 0 0 0 0 4.2171 -2.9267 -9.2616 C 0 0 0 0 0 0 2.3196 -2.7565 -5.9358 C 0 0 0 0 0 0 1.4200 -3.4149 -5.4166 O 0 0 0 0 0 0 3.0386 -1.8073 -5.3133 N 0 0 0 0 0 0 3.0297 -1.4145 -3.9477 C 0 0 0 0 0 0 3.6206 -0.1739 -3.6270 C 0 0 0 0 0 0 3.6608 0.2768 -2.2939 C 0 0 0 0 0 0 3.1124 -0.5107 -1.2606 C 0 0 0 0 0 0 2.5359 -1.7589 -1.5728 C 0 0 0 0 0 0 2.4963 -2.2108 -2.9056 C 0 0 0 0 0 0 3.1430 -0.0181 0.1778 C 0 0 0 0 0 0 2.4482 1.2485 0.3329 N 0 0 0 0 0 0 1.1421 1.5735 0.0146 C 0 0 0 0 0 0 0.0414 0.9093 -0.5566 C 0 0 0 0 0 0 -1.1647 1.6180 -0.7239 C 0 0 0 0 0 0 -1.2524 2.9682 -0.3205 C 0 0 0 0 0 0 -0.1372 3.6191 0.2509 C 0 0 0 0 0 0 1.0795 2.9236 0.4252 C 0 0 0 0 0 0 2.2985 3.3174 0.9498 N 0 0 0 0 0 0 3.1066 2.3022 0.8933 N 0 0 0 0 0 0 3.3605 -2.4185 -12.1489 H 0 0 0 0 0 0 4.4727 -3.7490 -11.8008 H 0 0 0 0 0 0 2.7671 -4.0835 -12.0963 H 0 0 0 0 0 0 1.0457 -3.5860 -10.3580 H 0 0 0 0 0 0 0.5742 -3.3271 -7.9406 H 0 0 0 0 0 0 4.7682 -2.5788 -7.2129 H 0 0 0 0 0 0 5.2313 -2.8268 -9.6216 H 0 0 0 0 0 0 3.6355 -1.2774 -5.9262 H 0 0 0 0 0 0 4.0405 0.4514 -4.4014 H 0 0 0 0 0 0 4.1050 1.2360 -2.0680 H 0 0 0 0 0 0 2.1163 -2.3794 -0.7941 H 0 0 0 0 0 0 2.0539 -3.1760 -3.1031 H 0 0 0 0 0 0 4.1808 0.0893 0.4972 H 0 0 0 0 0 0 2.6766 -0.7442 0.8441 H 0 0 0 0 0 0 0.1216 -0.1217 -0.8691 H 0 0 0 0 0 0 -2.0216 1.1279 -1.1640 H 0 0 0 0 0 0 -2.1784 3.5089 -0.4508 H 0 0 0 0 0 0 -0.2082 4.6519 0.5578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC00420005 > 18.386 > 8.25214e-05 > 1 > ZINC00420005-94 $$$$ ZINC00421213 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -10.6115 0.1991 -0.4073 C 0 0 0 0 0 0 -9.0965 0.2610 -0.5435 C 0 0 0 0 0 0 -8.4760 -0.7103 -1.3605 C 0 0 0 0 0 0 -7.0726 -0.6615 -1.4910 C 0 0 0 0 0 0 -6.2734 -1.4638 -2.1984 N 0 0 0 0 0 0 -4.9693 -0.9961 -1.9917 N 0 0 0 0 0 0 -5.0330 0.0640 -1.1752 C 0 0 0 0 0 0 -6.3312 0.2619 -0.8741 N 0 0 0 0 0 0 -6.8940 1.2581 -0.0512 C 0 0 0 0 0 0 -8.3205 1.2562 0.1209 C 0 0 0 0 0 0 -8.9809 2.2134 0.9297 C 0 0 0 0 0 0 -8.2646 3.2109 1.5982 C 0 0 0 0 0 0 -6.8765 3.2507 1.4544 C 0 0 0 0 0 0 -6.2205 2.3005 0.6526 C 0 0 0 0 0 0 -3.5904 0.9431 -0.6476 S 0 0 0 0 0 0 -2.3766 0.2657 -1.8359 C 0 0 0 0 0 0 -0.9766 0.8723 -1.7370 C 0 0 0 0 0 0 -0.1731 0.6587 -2.6407 O 0 0 0 0 0 0 -0.7166 1.5983 -0.6350 N 0 0 0 0 0 0 0.4650 2.2808 -0.2348 C 0 0 0 0 0 0 0.4894 2.8000 1.0780 C 0 0 0 0 0 0 1.6166 3.4978 1.5533 C 0 0 0 0 0 0 2.7320 3.6876 0.7167 C 0 0 0 0 0 0 2.7161 3.1802 -0.5957 C 0 0 0 0 0 0 1.5896 2.4819 -1.0726 C 0 0 0 0 0 0 -11.0686 1.1202 -0.7704 H 0 0 0 0 0 0 -11.0323 -0.6251 -0.9845 H 0 0 0 0 0 0 -10.8987 0.0499 0.6341 H 0 0 0 0 0 0 -9.0309 -1.4778 -1.8797 H 0 0 0 0 0 0 -10.0526 2.2048 1.0547 H 0 0 0 0 0 0 -8.7758 3.9384 2.2128 H 0 0 0 0 0 0 -6.3050 4.0157 1.9605 H 0 0 0 0 0 0 -5.1573 2.4280 0.6109 H 0 0 0 0 0 0 -2.7452 0.4221 -2.8506 H 0 0 0 0 0 0 -2.2884 -0.8116 -1.6911 H 0 0 0 0 0 0 -1.4951 1.6441 0.0053 H 0 0 0 0 0 0 -0.3562 2.6646 1.7364 H 0 0 0 0 0 0 1.6259 3.8875 2.5608 H 0 0 0 0 0 0 3.5981 4.2224 1.0796 H 0 0 0 0 0 0 3.5690 3.3261 -1.2425 H 0 0 0 0 0 0 1.6152 2.1162 -2.0876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00421213 > 35.4762 > 0.000127653 > 1 > ZINC00421213-95 $$$$ ZINC00421748 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -8.1709 4.6513 2.2223 C 0 0 0 0 0 0 -7.7040 3.5336 1.3126 C 0 0 0 0 0 0 -7.3591 3.8094 -0.0269 C 0 0 0 0 0 0 -6.9264 2.7711 -0.8738 C 0 0 0 0 0 0 -6.8379 1.4523 -0.3822 C 0 0 0 0 0 0 -7.1846 1.1736 0.9560 C 0 0 0 0 0 0 -7.6173 2.2134 1.8012 C 0 0 0 0 0 0 -6.4118 0.4106 -1.2306 N 0 0 0 0 0 0 -7.1794 -0.5100 -1.8320 C 0 0 0 0 0 0 -6.4482 -1.3522 -2.5670 N 0 0 0 0 0 0 -5.1286 -0.9351 -2.4224 N 0 0 0 0 0 0 -5.1566 0.1283 -1.6104 C 0 0 0 0 0 0 -3.7514 1.0548 -1.0810 S 0 0 0 0 0 0 -2.4590 0.1808 -2.0323 C 0 0 0 0 0 0 -1.0434 0.7260 -1.8398 C 0 0 0 0 0 0 -0.1432 0.3075 -2.5630 O 0 0 0 0 0 0 -0.8834 1.6487 -0.8747 N 0 0 0 0 0 0 0.2815 2.3433 -0.4490 C 0 0 0 0 0 0 0.0909 3.4548 0.4004 C 0 0 0 0 0 0 1.1933 4.1899 0.8776 C 0 0 0 0 0 0 2.5003 3.8162 0.5138 C 0 0 0 0 0 0 2.7020 2.7044 -0.3251 C 0 0 0 0 0 0 1.6005 1.9681 -0.8033 C 0 0 0 0 0 0 -8.6646 -0.5720 -1.6938 C 0 0 0 0 0 0 -9.2543 4.7581 2.1624 H 0 0 0 0 0 0 -7.9025 4.4482 3.2595 H 0 0 0 0 0 0 -7.7160 5.6009 1.9387 H 0 0 0 0 0 0 -7.4242 4.8177 -0.4104 H 0 0 0 0 0 0 -6.6619 2.9898 -1.8986 H 0 0 0 0 0 0 -7.1168 0.1651 1.3381 H 0 0 0 0 0 0 -7.8807 1.9930 2.8259 H 0 0 0 0 0 0 -2.7025 0.2294 -3.0943 H 0 0 0 0 0 0 -2.4573 -0.8736 -1.7540 H 0 0 0 0 0 0 -1.7481 1.9055 -0.4209 H 0 0 0 0 0 0 -0.9046 3.7575 0.6908 H 0 0 0 0 0 0 1.0360 5.0415 1.5235 H 0 0 0 0 0 0 3.3474 4.3791 0.8789 H 0 0 0 0 0 0 3.7037 2.4112 -0.6035 H 0 0 0 0 0 0 1.7966 1.1157 -1.4360 H 0 0 0 0 0 0 -9.1087 0.3866 -1.9620 H 0 0 0 0 0 0 -9.0716 -1.3398 -2.3522 H 0 0 0 0 0 0 -8.9360 -0.8148 -0.6667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00421748 > 4.04401 > 6.26083e-05 > 1 > ZINC00421748-96 $$$$ ZINC00422534 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.3332 1.2118 0.7378 C 0 0 0 0 0 0 1.0349 1.9118 0.9679 C 0 0 0 0 0 0 0.8785 2.9904 1.7401 N 0 0 0 0 0 0 -0.4747 3.3084 1.6794 N 0 0 0 0 0 0 -1.0390 2.4005 0.8744 C 0 0 0 0 0 0 -0.1276 1.5264 0.4219 N 0 0 0 0 0 0 -0.3417 0.4346 -0.4430 C 0 0 0 0 0 0 -0.0114 0.5438 -1.8101 C 0 0 0 0 0 0 -0.2197 -0.5502 -2.6726 C 0 0 0 0 0 0 -0.7564 -1.7521 -2.1702 C 0 0 0 0 0 0 -1.0859 -1.8613 -0.8048 C 0 0 0 0 0 0 -0.8787 -0.7691 0.0600 C 0 0 0 0 0 0 -2.7479 2.3319 0.4405 S 0 0 0 0 0 0 -3.3311 3.8071 1.3481 C 0 0 0 0 0 0 -4.8249 4.1004 1.2027 C 0 0 0 0 0 0 -5.2835 5.1171 1.7164 O 0 0 0 0 0 0 -5.5461 3.2093 0.4994 N 0 0 0 0 0 0 -6.9316 3.1937 0.1834 C 0 0 0 0 0 0 -7.3518 2.2893 -0.8161 C 0 0 0 0 0 0 -8.7103 2.2039 -1.1782 C 0 0 0 0 0 0 -9.6626 3.0180 -0.5394 C 0 0 0 0 0 0 -9.2565 3.9157 0.4640 C 0 0 0 0 0 0 -7.8987 4.0037 0.8286 C 0 0 0 0 0 0 -10.9674 2.9341 -0.8877 F 0 0 0 0 0 0 2.6235 1.2939 -0.3093 H 0 0 0 0 0 0 3.1154 1.6590 1.3518 H 0 0 0 0 0 0 2.2450 0.1578 1.0011 H 0 0 0 0 0 0 0.3978 1.4648 -2.2005 H 0 0 0 0 0 0 0.0308 -0.4671 -3.7205 H 0 0 0 0 0 0 -0.9167 -2.5907 -2.8332 H 0 0 0 0 0 0 -1.4985 -2.7833 -0.4208 H 0 0 0 0 0 0 -1.1337 -0.8570 1.1067 H 0 0 0 0 0 0 -3.1096 3.6877 2.4092 H 0 0 0 0 0 0 -2.7774 4.6815 1.0039 H 0 0 0 0 0 0 -4.9868 2.4635 0.1103 H 0 0 0 0 0 0 -6.6361 1.6555 -1.3190 H 0 0 0 0 0 0 -9.0274 1.5145 -1.9463 H 0 0 0 0 0 0 -9.9902 4.5364 0.9562 H 0 0 0 0 0 0 -7.6284 4.6969 1.6107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00422534 > 1.48493 > 7.03846e-05 > 1 > ZINC00422534-97 $$$$ ZINC00422766 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.2704 9.5065 -3.0766 C 0 0 0 0 0 0 -0.1170 9.3017 -2.0930 C 0 0 0 0 0 0 0.0771 7.9059 -1.9174 O 0 0 0 0 0 0 1.0823 7.4871 -1.0731 C 0 0 0 0 0 0 1.9293 8.3540 -0.3478 C 0 0 0 0 0 0 2.9308 7.8256 0.4846 C 0 0 0 0 0 0 3.1204 6.4346 0.6177 C 0 0 0 0 0 0 2.2541 5.5501 -0.0889 C 0 0 0 0 0 0 1.2592 6.0991 -0.9325 C 0 0 0 0 0 0 2.3307 4.0708 0.0028 C 0 0 0 0 0 0 3.4454 3.4297 0.1314 N 0 0 0 0 0 0 4.6123 4.0506 0.3034 N 0 0 0 0 0 0 4.8559 4.9796 1.3110 C 0 0 0 0 0 0 4.1566 6.0557 1.4838 N 0 0 0 0 0 0 5.9949 4.7243 2.1981 C 0 0 0 0 0 0 6.5096 3.5130 2.5917 C 0 0 0 0 0 0 7.6272 3.6301 3.4708 C 0 0 0 0 0 0 7.9516 4.9322 3.7456 C 0 0 0 0 0 0 6.8802 6.0425 2.9346 S 0 0 0 0 0 0 1.1276 3.2229 -0.0629 C 0 0 0 0 0 0 -0.0018 3.5591 0.7052 C 0 0 0 0 0 0 -1.1308 2.7252 0.6106 C 0 0 0 0 0 0 -1.0732 1.6032 -0.2372 C 0 0 0 0 0 0 0.0123 1.2813 -0.9695 N 0 0 0 0 0 0 1.0993 2.0766 -0.8804 C 0 0 0 0 0 0 -2.1893 9.0584 -2.6982 H 0 0 0 0 0 0 -1.4578 10.5671 -3.2441 H 0 0 0 0 0 0 -1.0464 9.0484 -4.0401 H 0 0 0 0 0 0 -0.3588 9.7756 -1.1404 H 0 0 0 0 0 0 0.7883 9.7659 -2.4874 H 0 0 0 0 0 0 1.8367 9.4269 -0.4126 H 0 0 0 0 0 0 3.5727 8.5030 1.0291 H 0 0 0 0 0 0 0.6065 5.4470 -1.4939 H 0 0 0 0 0 0 5.4209 3.4876 0.0879 H 0 0 0 0 0 0 6.1180 2.5526 2.2891 H 0 0 0 0 0 0 8.1415 2.7667 3.8688 H 0 0 0 0 0 0 8.7414 5.3120 4.3781 H 0 0 0 0 0 0 -0.0094 4.4277 1.3484 H 0 0 0 0 0 0 -2.0248 2.9382 1.1774 H 0 0 0 0 0 0 -1.9246 0.9452 -0.3299 H 0 0 0 0 0 0 1.9487 1.7909 -1.4843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 M END > ZINC00422766 > 11.1577 > 7.07037e-05 > 1 > ZINC00422766-98 $$$$ ZINC00422818 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -3.1598 -8.0129 1.2983 C 0 0 0 0 0 0 -3.1559 -6.4840 1.3453 C 0 0 0 0 0 0 -2.0637 -6.0165 0.5674 O 0 0 0 0 0 0 -1.8654 -4.6564 0.4698 C 0 0 0 0 0 0 -2.6797 -3.6840 1.0907 C 0 0 0 0 0 0 -2.3876 -2.3184 0.9343 C 0 0 0 0 0 0 -1.2877 -1.8831 0.1666 C 0 0 0 0 0 0 -0.4755 -2.8541 -0.4890 C 0 0 0 0 0 0 -0.7762 -4.2258 -0.3084 C 0 0 0 0 0 0 0.6835 -2.5112 -1.3527 C 0 0 0 0 0 0 1.4695 -1.5132 -1.1026 N 0 0 0 0 0 0 1.2336 -0.6376 -0.1214 N 0 0 0 0 0 0 0.0424 0.0698 0.0115 C 0 0 0 0 0 0 -1.1204 -0.4919 0.1054 N 0 0 0 0 0 0 0.1320 1.5315 0.0778 C 0 0 0 0 0 0 1.0571 2.3536 -0.5184 C 0 0 0 0 0 0 0.8446 3.7379 -0.2464 C 0 0 0 0 0 0 -0.2465 3.9601 0.5514 C 0 0 0 0 0 0 -1.0419 2.4686 0.9764 S 0 0 0 0 0 0 1.0306 -3.3056 -2.5525 C 0 0 0 0 0 0 2.3737 -3.6223 -2.8361 C 0 0 0 0 0 0 2.6364 -4.3706 -3.9944 C 0 0 0 0 0 0 1.6713 -4.7929 -4.8352 N 0 0 0 0 0 0 0.3915 -4.4768 -4.5546 C 0 0 0 0 0 0 0.0130 -3.7335 -3.4252 C 0 0 0 0 0 0 -3.9843 -8.4200 1.8835 H 0 0 0 0 0 0 -3.2657 -8.3707 0.2740 H 0 0 0 0 0 0 -2.2305 -8.4173 1.6999 H 0 0 0 0 0 0 -3.0586 -6.1490 2.3792 H 0 0 0 0 0 0 -4.0978 -6.1024 0.9480 H 0 0 0 0 0 0 -3.5313 -3.9554 1.6950 H 0 0 0 0 0 0 -3.0178 -1.5878 1.4206 H 0 0 0 0 0 0 -0.1631 -4.9811 -0.7782 H 0 0 0 0 0 0 2.0390 -0.1026 0.1669 H 0 0 0 0 0 0 1.8676 2.0120 -1.1458 H 0 0 0 0 0 0 1.4872 4.5100 -0.6455 H 0 0 0 0 0 0 -0.6414 4.9010 0.9080 H 0 0 0 0 0 0 3.1793 -3.3043 -2.1907 H 0 0 0 0 0 0 3.6497 -4.6394 -4.2538 H 0 0 0 0 0 0 -0.3537 -4.8274 -5.2534 H 0 0 0 0 0 0 -1.0262 -3.4988 -3.2442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00422818 > 14.2303 > 6.50663e-05 > 1 > ZINC00422818-99 $$$$ ZINC00422893 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 15.1687 -2.8709 -4.2017 C 0 0 0 0 0 0 13.9561 -2.5799 -3.3418 C 0 0 0 0 0 0 13.8908 -3.0699 -2.0219 C 0 0 0 0 0 0 12.7643 -2.7965 -1.2217 C 0 0 0 0 0 0 11.6926 -2.0302 -1.7305 C 0 0 0 0 0 0 11.7649 -1.5398 -3.0542 C 0 0 0 0 0 0 12.8911 -1.8127 -3.8555 C 0 0 0 0 0 0 10.5286 -1.7539 -0.8889 C 0 0 0 0 0 0 10.3079 -2.1363 0.3744 N 0 0 0 0 0 0 9.0762 -1.6291 0.7181 N 0 0 0 0 0 0 8.6433 -0.9757 -0.3608 C 0 0 0 0 0 0 9.5067 -1.0182 -1.4044 O 0 0 0 0 0 0 7.1390 -0.0952 -0.6082 S 0 0 0 0 0 0 6.4017 -0.2366 1.0633 C 0 0 1 0 0 0 6.6050 -1.2405 1.4376 H 0 0 0 0 0 0 7.0266 0.7835 2.0328 C 0 0 0 0 0 0 4.8690 -0.1262 1.0742 C 0 0 0 0 0 0 4.2707 -0.2657 2.1383 O 0 0 0 0 0 0 4.2742 0.1124 -0.1081 N 0 0 0 0 0 0 2.8992 0.2612 -0.4383 C 0 0 0 0 0 0 1.8633 0.4041 0.5175 C 0 0 0 0 0 0 0.5268 0.5576 0.1002 C 0 0 0 0 0 0 0.2101 0.5748 -1.2709 C 0 0 0 0 0 0 1.2340 0.4407 -2.2267 C 0 0 0 0 0 0 2.5709 0.2873 -1.8112 C 0 0 0 0 0 0 14.8982 -2.9112 -5.2573 H 0 0 0 0 0 0 15.9199 -2.0921 -4.0688 H 0 0 0 0 0 0 15.6157 -3.8287 -3.9336 H 0 0 0 0 0 0 14.7030 -3.6565 -1.6165 H 0 0 0 0 0 0 12.7233 -3.1773 -0.2107 H 0 0 0 0 0 0 10.9570 -0.9506 -3.4634 H 0 0 0 0 0 0 12.9333 -1.4296 -4.8652 H 0 0 0 0 0 0 6.8589 1.8060 1.6933 H 0 0 0 0 0 0 6.5986 0.6938 3.0325 H 0 0 0 0 0 0 8.1015 0.6350 2.1315 H 0 0 0 0 0 0 4.9255 0.1691 -0.8774 H 0 0 0 0 0 0 2.0642 0.4053 1.5778 H 0 0 0 0 0 0 -0.2557 0.6639 0.8374 H 0 0 0 0 0 0 -0.8163 0.6925 -1.5877 H 0 0 0 0 0 0 0.9938 0.4556 -3.2798 H 0 0 0 0 0 0 3.3419 0.1858 -2.5610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00422893 > 14_S_13_17_16_15 > -2.93572 > 7.00092e-05 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC00422893-100 $$$$ ZINC00422894 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 15.6355 -2.7842 2.2785 C 0 0 0 0 0 0 14.3041 -2.5533 1.5941 C 0 0 0 0 0 0 13.9985 -3.2284 0.3952 C 0 0 0 0 0 0 12.7590 -3.0155 -0.2394 C 0 0 0 0 0 0 11.8121 -2.1277 0.3171 C 0 0 0 0 0 0 12.1236 -1.4553 1.5208 C 0 0 0 0 0 0 13.3629 -1.6675 2.1563 C 0 0 0 0 0 0 10.5288 -1.9158 -0.3520 C 0 0 0 0 0 0 10.0839 -2.4662 -1.4879 N 0 0 0 0 0 0 8.8258 -1.9501 -1.6960 N 0 0 0 0 0 0 8.6029 -1.1242 -0.6729 C 0 0 0 0 0 0 9.6312 -1.0598 0.2073 O 0 0 0 0 0 0 7.1878 -0.1393 -0.3168 S 0 0 0 0 0 0 6.1770 -0.4727 -1.8084 C 0 0 2 0 0 0 6.2856 -1.5277 -2.0617 H 0 0 0 0 0 0 6.6623 0.3705 -3.0024 C 0 0 0 0 0 0 4.6675 -0.2858 -1.5852 C 0 0 0 0 0 0 3.8994 -0.4524 -2.5300 O 0 0 0 0 0 0 4.2804 0.0637 -0.3458 N 0 0 0 0 0 0 2.9815 0.3088 0.1770 C 0 0 0 0 0 0 1.7828 -0.0815 -0.4687 C 0 0 0 0 0 0 0.5347 0.1866 0.1267 C 0 0 0 0 0 0 0.4696 0.8396 1.3716 C 0 0 0 0 0 0 1.6564 1.2220 2.0239 C 0 0 0 0 0 0 2.9051 0.9547 1.4301 C 0 0 0 0 0 0 16.4125 -3.0190 1.5503 H 0 0 0 0 0 0 15.9500 -1.8976 2.8299 H 0 0 0 0 0 0 15.5591 -3.6158 2.9794 H 0 0 0 0 0 0 14.7113 -3.9124 -0.0432 H 0 0 0 0 0 0 12.5342 -3.5376 -1.1590 H 0 0 0 0 0 0 11.4136 -0.7725 1.9646 H 0 0 0 0 0 0 13.5866 -1.1475 3.0770 H 0 0 0 0 0 0 6.5726 1.4373 -2.7957 H 0 0 0 0 0 0 7.7046 0.1619 -3.2421 H 0 0 0 0 0 0 6.0800 0.1590 -3.9006 H 0 0 0 0 0 0 5.0524 0.2134 0.2873 H 0 0 0 0 0 0 1.7919 -0.5939 -1.4187 H 0 0 0 0 0 0 -0.3737 -0.1128 -0.3754 H 0 0 0 0 0 0 -0.4894 1.0441 1.8257 H 0 0 0 0 0 0 1.6089 1.7212 2.9807 H 0 0 0 0 0 0 3.8046 1.2567 1.9466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00422894 > 14_R_13_17_16_15 > -2.96747 > 0.000136746 > 1 > 14_R_13_17_16_15 > 14_R_13_17_16_15 > ZINC00422894-101 $$$$ ZINC00423602 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 7.3292 -7.2926 0.7191 C 0 0 0 0 0 0 6.4191 -6.6267 -0.1437 O 0 0 0 0 0 0 6.2413 -5.2707 0.0207 C 0 0 0 0 0 0 5.3304 -4.6375 -0.8474 C 0 0 0 0 0 0 5.0842 -3.2544 -0.7531 C 0 0 0 0 0 0 5.7490 -2.4801 0.2212 C 0 0 0 0 0 0 6.6670 -3.1046 1.0898 C 0 0 0 0 0 0 6.9118 -4.4888 0.9939 C 0 0 0 0 0 0 5.4920 -0.9871 0.3307 C 0 0 0 0 0 0 4.0759 -0.6718 0.2660 N 0 0 0 0 0 0 3.5745 0.5607 0.1660 C 0 0 0 0 0 0 4.2663 1.5782 0.1213 O 0 0 0 0 0 0 2.0747 0.6123 0.1128 C 0 0 0 0 0 0 1.3841 1.8513 0.0195 C 0 0 0 0 0 0 0.0676 1.4879 -0.0056 C 0 0 0 0 0 0 -0.0414 0.1328 0.0663 O 0 0 0 0 0 0 1.2424 -0.4195 0.1412 N 0 0 0 0 0 0 -1.1589 2.2783 -0.0921 C 0 0 0 0 0 0 -1.1008 3.6885 -0.1706 C 0 0 0 0 0 0 -2.2808 4.4546 -0.2542 C 0 0 0 0 0 0 -3.5353 3.8177 -0.2603 C 0 0 0 0 0 0 -3.6075 2.4148 -0.1828 C 0 0 0 0 0 0 -2.4260 1.6512 -0.0993 C 0 0 0 0 0 0 -4.9796 4.7539 -0.3625 Cl 0 0 0 0 0 0 7.3553 -8.3523 0.4653 H 0 0 0 0 0 0 8.3417 -6.9023 0.6082 H 0 0 0 0 0 0 7.0215 -7.2112 1.7625 H 0 0 0 0 0 0 4.8171 -5.2233 -1.5960 H 0 0 0 0 0 0 4.3872 -2.7941 -1.4386 H 0 0 0 0 0 0 7.1889 -2.5261 1.8382 H 0 0 0 0 0 0 7.6201 -4.9272 1.6797 H 0 0 0 0 0 0 6.0213 -0.4824 -0.4798 H 0 0 0 0 0 0 5.9001 -0.5993 1.2657 H 0 0 0 0 0 0 3.4036 -1.4252 0.3080 H 0 0 0 0 0 0 1.8118 2.8406 -0.0215 H 0 0 0 0 0 0 -0.1458 4.1926 -0.1672 H 0 0 0 0 0 0 -2.2254 5.5317 -0.3138 H 0 0 0 0 0 0 -4.5702 1.9249 -0.1874 H 0 0 0 0 0 0 -2.4978 0.5744 -0.0403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00423602 > -0.934617 > 6.99266e-05 > 1 > ZINC00423602-102 $$$$ ZINC00423633 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.6115 5.9306 -0.1669 C 0 0 0 0 0 0 -4.6399 4.5115 -0.2070 O 0 0 0 0 0 0 -3.4418 3.8352 -0.1418 C 0 0 0 0 0 0 -3.4993 2.4292 -0.1836 C 0 0 0 0 0 0 -2.3235 1.6563 -0.1226 C 0 0 0 0 0 0 -1.0587 2.2745 -0.0180 C 0 0 0 0 0 0 -1.0006 3.6846 0.0239 C 0 0 0 0 0 0 -2.1754 4.4603 -0.0370 C 0 0 0 0 0 0 0.1642 1.4767 0.0455 C 0 0 0 0 0 0 1.4788 1.8338 0.1482 C 0 0 0 0 0 0 2.1663 0.5899 0.1614 C 0 0 0 0 0 0 1.3352 -0.4392 0.0728 N 0 0 0 0 0 0 0.0543 0.1202 -0.0012 O 0 0 0 0 0 0 3.6631 0.5295 0.2636 C 0 0 0 0 0 0 4.3577 1.5442 0.3243 O 0 0 0 0 0 0 4.1587 -0.7094 0.2832 N 0 0 0 0 0 0 5.5709 -1.0360 0.3721 C 0 0 0 0 0 0 5.8353 -2.5091 0.1092 C 0 0 0 0 0 0 6.7357 -3.2207 0.9306 C 0 0 0 0 0 0 6.9874 -4.5862 0.6909 C 0 0 0 0 0 0 6.3440 -5.2465 -0.3729 C 0 0 0 0 0 0 5.4497 -4.5402 -1.1992 C 0 0 0 0 0 0 5.1966 -3.1748 -0.9611 C 0 0 0 0 0 0 6.6536 -6.9175 -0.6652 Cl 0 0 0 0 0 0 -5.6306 6.3124 -0.2275 H 0 0 0 0 0 0 -4.1784 6.2945 0.7658 H 0 0 0 0 0 0 -4.0549 6.3422 -1.0099 H 0 0 0 0 0 0 -4.4585 1.9388 -0.2634 H 0 0 0 0 0 0 -2.3995 0.5789 -0.1568 H 0 0 0 0 0 0 -0.0463 4.1834 0.1036 H 0 0 0 0 0 0 -2.0770 5.5343 -0.0013 H 0 0 0 0 0 0 1.9058 2.8224 0.2062 H 0 0 0 0 0 0 3.4812 -1.4584 0.2432 H 0 0 0 0 0 0 6.1346 -0.4467 -0.3538 H 0 0 0 0 0 0 5.9377 -0.7550 1.3609 H 0 0 0 0 0 0 7.2369 -2.7255 1.7500 H 0 0 0 0 0 0 7.6750 -5.1301 1.3221 H 0 0 0 0 0 0 4.9605 -5.0480 -2.0176 H 0 0 0 0 0 0 4.5151 -2.6428 -1.6096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00423633 > -0.662895 > 0.000104671 > 1 > ZINC00423633-103 $$$$ ZINC00423675 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.1613 9.5750 10.3484 C 0 0 0 0 0 0 1.1657 8.5893 9.3263 O 0 0 0 0 0 0 1.1487 9.0111 8.0149 C 0 0 0 0 0 0 1.1273 10.3694 7.6145 C 0 0 0 0 0 0 1.1109 10.7043 6.2477 C 0 0 0 0 0 0 1.1158 9.6909 5.2710 C 0 0 0 0 0 0 1.1371 8.3308 5.6482 C 0 0 0 0 0 0 1.1533 8.0096 7.0237 C 0 0 0 0 0 0 1.1421 7.2791 4.6343 C 0 0 0 0 0 0 1.1292 7.3328 3.2692 C 0 0 0 0 0 0 1.1440 5.9666 2.8773 C 0 0 0 0 0 0 1.1643 5.1498 3.9212 N 0 0 0 0 0 0 1.1632 5.9816 5.0469 O 0 0 0 0 0 0 1.1363 5.5735 1.4281 C 0 0 0 0 0 0 1.1170 6.4078 0.5227 O 0 0 0 0 0 0 1.1522 4.2558 1.2185 N 0 0 0 0 0 0 1.1489 3.6288 -0.0887 C 0 0 0 0 0 0 1.1711 2.1192 0.0399 C 0 0 0 0 0 0 -0.0384 1.3979 0.1266 C 0 0 0 0 0 0 -0.0166 -0.0042 0.2641 C 0 0 0 0 0 0 1.2127 -0.6886 0.3207 C 0 0 0 0 0 0 2.4212 0.0298 0.2425 C 0 0 0 0 0 0 2.4015 1.4320 0.1050 C 0 0 0 0 0 0 1.2381 -2.4046 0.4889 Cl 0 0 0 0 0 0 0.2623 10.1912 10.3041 H 0 0 0 0 0 0 1.1762 9.0839 11.3213 H 0 0 0 0 0 0 2.0427 10.2148 10.2889 H 0 0 0 0 0 0 1.1229 11.1724 8.3355 H 0 0 0 0 0 0 1.0946 11.7421 5.9478 H 0 0 0 0 0 0 1.1031 9.9643 4.2262 H 0 0 0 0 0 0 1.1697 6.9745 7.3335 H 0 0 0 0 0 0 1.1119 8.2007 2.6294 H 0 0 0 0 0 0 1.1674 3.6733 2.0446 H 0 0 0 0 0 0 2.0147 3.9652 -0.6623 H 0 0 0 0 0 0 0.2636 3.9409 -0.6462 H 0 0 0 0 0 0 -0.9861 1.9161 0.0895 H 0 0 0 0 0 0 -0.9421 -0.5576 0.3285 H 0 0 0 0 0 0 3.3628 -0.4976 0.2903 H 0 0 0 0 0 0 3.3335 1.9763 0.0511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00423675 > -1.72048 > 0.000128234 > 1 > ZINC00423675-104 $$$$ ZINC00423727 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.3869 -4.5246 -0.3093 C 0 0 0 0 0 0 -1.8854 -4.2884 -0.1383 C 0 0 0 0 0 0 -2.3765 -2.9698 0.0586 C 0 0 0 0 0 0 -3.7682 -2.7627 0.2213 C 0 0 0 0 0 0 -4.6616 -3.8472 0.1798 C 0 0 0 0 0 0 -4.1746 -5.1506 -0.0133 C 0 0 0 0 0 0 -2.7949 -5.3774 -0.1675 C 0 0 0 0 0 0 -2.2595 -7.0077 -0.3791 Cl 0 0 0 0 0 0 -1.4343 -1.9046 0.1212 N 0 0 0 0 0 0 -1.6026 -0.5772 0.0205 C 0 0 0 0 0 0 -2.6757 0.0078 -0.1341 O 0 0 0 0 0 0 -0.3073 0.1763 0.1097 C 0 0 0 0 0 0 -0.2724 1.5966 0.0673 C 0 0 0 0 0 0 1.0572 1.8936 0.1813 C 0 0 0 0 0 0 1.7813 0.7427 0.2657 O 0 0 0 0 0 0 0.9050 -0.3485 0.2234 N 0 0 0 0 0 0 1.7563 3.1799 0.1783 C 0 0 0 0 0 0 1.1917 4.2473 -0.5559 C 0 0 0 0 0 0 1.8190 5.5046 -0.6104 C 0 0 0 0 0 0 3.0268 5.7090 0.0760 C 0 0 0 0 0 0 3.6005 4.6590 0.8157 C 0 0 0 0 0 0 2.9757 3.3861 0.8785 C 0 0 0 0 0 0 3.4924 2.3380 1.6131 O 0 0 0 0 0 0 4.7483 2.5022 2.2547 C 0 0 0 0 0 0 0.1160 -4.4525 0.6552 H 0 0 0 0 0 0 -0.1559 -5.5003 -0.7334 H 0 0 0 0 0 0 0.0512 -3.7895 -0.9847 H 0 0 0 0 0 0 -4.1802 -1.7791 0.3904 H 0 0 0 0 0 0 -5.7213 -3.6780 0.3039 H 0 0 0 0 0 0 -4.8609 -5.9845 -0.0381 H 0 0 0 0 0 0 -0.4588 -2.1566 0.2039 H 0 0 0 0 0 0 -1.1049 2.2763 -0.0250 H 0 0 0 0 0 0 0.2670 4.0973 -1.0938 H 0 0 0 0 0 0 1.3749 6.3088 -1.1797 H 0 0 0 0 0 0 3.5138 6.6728 0.0383 H 0 0 0 0 0 0 4.5247 4.8616 1.3341 H 0 0 0 0 0 0 5.0234 1.5691 2.7460 H 0 0 0 0 0 0 5.5354 2.7407 1.5380 H 0 0 0 0 0 0 4.7063 3.2771 3.0211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00423727 > 24.8256 > 8.18253e-05 > 1 > ZINC00423727-105 $$$$ ZINC00423731 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -9.2389 2.7545 2.4706 C 0 0 0 0 0 0 -8.5206 1.8753 1.6182 O 0 0 0 0 0 0 -9.1786 1.2888 0.5562 C 0 0 0 0 0 0 -10.5739 1.4383 0.3426 C 0 0 0 0 0 0 -11.2109 0.8016 -0.7379 C 0 0 0 0 0 0 -10.4648 0.0038 -1.6203 C 0 0 0 0 0 0 -9.0818 -0.1507 -1.4187 C 0 0 0 0 0 0 -8.4246 0.4855 -0.3413 C 0 0 0 0 0 0 -6.9803 0.2928 -0.1984 C 0 0 0 0 0 0 -6.1785 -0.7583 -0.5462 C 0 0 0 0 0 0 -4.8735 -0.3256 -0.1832 C 0 0 0 0 0 0 -4.8818 0.8966 0.3294 N 0 0 0 0 0 0 -6.2227 1.2996 0.3181 O 0 0 0 0 0 0 -3.6758 -1.2071 -0.3934 C 0 0 0 0 0 0 -3.7897 -2.3236 -0.9024 O 0 0 0 0 0 0 -2.5313 -0.6485 0.0237 N 0 0 0 0 0 0 -1.1935 -1.1299 0.0094 C 0 0 0 0 0 0 -0.8219 -2.4082 -0.4760 C 0 0 0 0 0 0 0.5260 -2.8131 -0.4558 C 0 0 0 0 0 0 1.5150 -1.9496 0.0479 C 0 0 0 0 0 0 1.1565 -0.6784 0.5332 C 0 0 0 0 0 0 -0.1930 -0.2648 0.5167 C 0 0 0 0 0 0 -0.6557 1.3395 1.1281 S 0 0 0 0 0 0 0.8287 2.1895 1.7323 C 0 0 0 0 0 0 -10.0335 2.2317 3.0043 H 0 0 0 0 0 0 -8.5577 3.1650 3.2159 H 0 0 0 0 0 0 -9.6626 3.5925 1.9155 H 0 0 0 0 0 0 -11.1856 2.0352 1.0008 H 0 0 0 0 0 0 -12.2740 0.9243 -0.8871 H 0 0 0 0 0 0 -10.9504 -0.4872 -2.4516 H 0 0 0 0 0 0 -8.5144 -0.7597 -2.1072 H 0 0 0 0 0 0 -6.4638 -1.7011 -0.9854 H 0 0 0 0 0 0 -2.6534 0.2810 0.4100 H 0 0 0 0 0 0 -1.5483 -3.1019 -0.8700 H 0 0 0 0 0 0 0.7988 -3.7901 -0.8286 H 0 0 0 0 0 0 2.5492 -2.2625 0.0623 H 0 0 0 0 0 0 1.9324 -0.0344 0.9141 H 0 0 0 0 0 0 1.5501 2.3255 0.9264 H 0 0 0 0 0 0 0.5611 3.1731 2.1187 H 0 0 0 0 0 0 1.2962 1.6230 2.5379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00423731 > 17.9264 > 0.000161514 > 1 > ZINC00423731-106 $$$$ ZINC00424484 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -1.2566 -2.0878 -0.6231 C 0 0 0 0 0 0 -1.2097 -0.6689 -0.6543 O 0 0 0 0 0 0 -0.0354 -0.0474 -0.2914 C 0 0 0 0 0 0 1.1362 -0.7311 0.1161 C 0 0 0 0 0 0 2.2916 -0.0107 0.4737 C 0 0 0 0 0 0 2.2942 1.3960 0.4259 C 0 0 0 0 0 0 1.1366 2.0939 0.0132 C 0 0 0 0 0 0 -0.0216 1.3606 -0.3355 C 0 0 0 0 0 0 1.1248 3.5808 -0.0321 C 0 0 0 0 0 0 0.0206 4.2006 0.1377 N 0 0 0 0 0 0 -0.0752 5.5962 0.0646 N 0 0 0 0 0 0 -1.0982 6.3949 0.4505 C 0 0 0 0 0 0 -0.8503 7.6866 0.1811 N 0 0 0 0 0 0 0.3886 7.7337 -0.4218 N 0 0 0 0 0 0 0.7991 6.4695 -0.4679 C 0 0 0 0 0 0 2.3106 5.9295 -1.1710 S 0 0 0 0 0 0 2.4258 4.3577 -0.2638 C 0 0 0 0 0 0 -2.3547 5.9511 1.0698 C 0 0 0 0 0 0 -2.3329 4.9323 2.0508 C 0 0 0 0 0 0 -3.5255 4.4712 2.6408 C 0 0 0 0 0 0 -4.7585 5.0276 2.2558 C 0 0 0 0 0 0 -4.7948 6.0477 1.2876 C 0 0 0 0 0 0 -3.6043 6.5162 0.6982 C 0 0 0 0 0 0 -3.7015 7.5185 -0.2260 O 0 0 0 0 0 0 -1.0835 -2.4705 0.3836 H 0 0 0 0 0 0 -2.2458 -2.4217 -0.9364 H 0 0 0 0 0 0 -0.5291 -2.5261 -1.3076 H 0 0 0 0 0 0 1.1731 -1.8087 0.1661 H 0 0 0 0 0 0 3.1781 -0.5418 0.7894 H 0 0 0 0 0 0 3.1906 1.9232 0.7185 H 0 0 0 0 0 0 -0.9196 1.8758 -0.6472 H 0 0 0 0 0 0 2.8695 4.5667 0.7096 H 0 0 0 0 0 0 3.1340 3.7301 -0.8040 H 0 0 0 0 0 0 -1.3939 4.4963 2.3570 H 0 0 0 0 0 0 -3.4941 3.6896 3.3864 H 0 0 0 0 0 0 -5.6769 4.6765 2.7035 H 0 0 0 0 0 0 -5.7417 6.4790 0.9962 H 0 0 0 0 0 0 -2.8582 7.9220 -0.4064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 M END > ZINC00424484 > 50.6524 > 4.88139e-05 > 1 > ZINC00424484-107 $$$$ ZINC00425654 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -9.6935 -6.8249 -1.4348 C 0 0 0 0 0 0 -10.1853 -6.0463 -0.3540 O 0 0 0 0 0 0 -9.6996 -4.7663 -0.2015 C 0 0 0 0 0 0 -10.1994 -4.0200 0.8837 C 0 0 0 0 0 0 -9.7605 -2.7029 1.1189 C 0 0 0 0 0 0 -8.8057 -2.1109 0.2680 C 0 0 0 0 0 0 -8.3043 -2.8486 -0.8259 C 0 0 0 0 0 0 -8.7449 -4.1661 -1.0595 C 0 0 0 0 0 0 -8.3359 -0.6895 0.5253 C 0 0 0 0 0 0 -6.8965 -0.5568 0.3849 N 0 0 0 0 0 0 -6.2375 0.6029 0.3488 C 0 0 0 0 0 0 -6.7835 1.7028 0.4380 O 0 0 0 0 0 0 -4.7512 0.4601 0.1899 C 0 0 0 0 0 0 -3.9014 1.5993 0.1606 C 0 0 0 0 0 0 -2.6526 1.0686 0.0042 C 0 0 0 0 0 0 -2.7296 -0.2891 -0.0586 O 0 0 0 0 0 0 -4.0709 -0.6706 0.0600 N 0 0 0 0 0 0 -1.3365 1.6933 -0.0996 C 0 0 0 0 0 0 -1.2013 3.0991 -0.0412 C 0 0 0 0 0 0 0.0668 3.7051 -0.1411 C 0 0 0 0 0 0 1.2158 2.9081 -0.3010 C 0 0 0 0 0 0 1.0942 1.5076 -0.3606 C 0 0 0 0 0 0 -0.1743 0.9056 -0.2604 C 0 0 0 0 0 0 2.5003 0.5288 -0.5567 Cl 0 0 0 0 0 0 -10.1669 -7.8064 -1.4156 H 0 0 0 0 0 0 -9.9273 -6.3652 -2.3959 H 0 0 0 0 0 0 -8.6160 -6.9774 -1.3585 H 0 0 0 0 0 0 -10.9295 -4.4672 1.5425 H 0 0 0 0 0 0 -10.1612 -2.1537 1.9586 H 0 0 0 0 0 0 -7.5829 -2.4069 -1.4981 H 0 0 0 0 0 0 -8.3360 -4.6949 -1.9066 H 0 0 0 0 0 0 -8.6254 -0.3700 1.5279 H 0 0 0 0 0 0 -8.8410 -0.0240 -0.1776 H 0 0 0 0 0 0 -6.3320 -1.3924 0.3182 H 0 0 0 0 0 0 -4.1887 2.6356 0.2434 H 0 0 0 0 0 0 -2.0750 3.7227 0.0813 H 0 0 0 0 0 0 0.1584 4.7808 -0.0951 H 0 0 0 0 0 0 2.1906 3.3676 -0.3782 H 0 0 0 0 0 0 -0.2494 -0.1712 -0.3080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 M END > ZINC00425654 > -4.64439 > 0.000109407 > 1 > ZINC00425654-108 $$$$ ZINC00426371 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.3242 0.9307 0.6115 C 0 0 0 0 0 0 0.9884 1.6452 0.6182 C 0 0 0 0 0 0 -0.1984 0.9255 0.8607 C 0 0 0 0 0 0 -1.4369 1.5937 0.8655 C 0 0 0 0 0 0 -1.4940 2.9802 0.6254 C 0 0 0 0 0 0 -0.3127 3.7149 0.3722 C 0 0 0 0 0 0 0.9281 3.0334 0.3754 C 0 0 0 0 0 0 -0.3571 5.1169 0.1322 N 0 0 0 0 0 0 -1.3613 5.8682 -0.4840 C 0 0 0 0 0 0 -0.8777 7.1963 -0.4568 C 0 0 0 0 0 0 0.4012 7.1221 0.1772 C 0 0 0 0 0 0 0.7008 5.8926 0.5175 N 0 0 0 0 0 0 -1.7240 8.1603 -1.0270 C 0 0 0 0 0 0 -2.8970 7.7645 -1.5437 N 0 0 0 0 0 0 -3.2283 6.4788 -1.5126 C 0 0 0 0 0 0 -2.5459 5.4588 -1.0079 N 0 0 0 0 0 0 -1.4000 9.4677 -1.0639 N 0 0 0 0 0 0 -2.0056 10.5896 -1.4999 C 0 0 0 0 0 0 -1.9152 11.7618 -0.7224 C 0 0 0 0 0 0 -2.5209 12.9531 -1.1627 C 0 0 0 0 0 0 -3.2162 12.9837 -2.3868 C 0 0 0 0 0 0 -3.3091 11.8174 -3.1833 C 0 0 0 0 0 0 -2.6948 10.6281 -2.7310 C 0 0 0 0 0 0 -4.0276 11.8067 -4.4881 C 0 0 0 0 0 0 -4.0682 10.8328 -5.2377 O 0 0 0 0 0 0 -4.7518 13.0807 -4.9094 C 0 0 0 0 0 0 2.5702 0.6031 -0.3988 H 0 0 0 0 0 0 3.1190 1.5896 0.9625 H 0 0 0 0 0 0 2.3026 0.0555 1.2615 H 0 0 0 0 0 0 -0.1647 -0.1390 1.0443 H 0 0 0 0 0 0 -2.3469 1.0430 1.0538 H 0 0 0 0 0 0 -2.4552 3.4720 0.6403 H 0 0 0 0 0 0 1.8404 3.5801 0.1854 H 0 0 0 0 0 0 1.1013 7.9179 0.3856 H 0 0 0 0 0 0 -4.1848 6.2322 -1.9493 H 0 0 0 0 0 0 -0.5930 9.6629 -0.4976 H 0 0 0 0 0 0 -1.3905 11.7580 0.2218 H 0 0 0 0 0 0 -2.4524 13.8456 -0.5580 H 0 0 0 0 0 0 -3.6696 13.9132 -2.6979 H 0 0 0 0 0 0 -2.7581 9.7337 -3.3360 H 0 0 0 0 0 0 -4.0401 13.8941 -5.0461 H 0 0 0 0 0 0 -5.2742 12.9189 -5.8521 H 0 0 0 0 0 0 -5.4846 13.3676 -4.1559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00426371 > -78.8582 > 0.00010541 > 1 > ZINC00426371-109 $$$$ ZINC00428148 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -12.6895 -2.8284 4.6206 C 0 0 0 0 0 0 -11.7631 -2.0346 3.7230 C 0 0 0 0 0 0 -11.9720 -2.0116 2.3307 C 0 0 0 0 0 0 -11.1070 -1.2738 1.4987 C 0 0 0 0 0 0 -10.0171 -0.5462 2.0337 C 0 0 0 0 0 0 -9.8226 -0.5830 3.4349 C 0 0 0 0 0 0 -10.6831 -1.3184 4.2737 C 0 0 0 0 0 0 -9.1074 0.2299 1.1584 C 0 0 0 0 0 0 -8.0413 0.9128 1.6626 N 0 0 0 0 0 0 -7.5495 1.4484 0.5492 C 0 0 0 0 0 0 -8.2144 1.0953 -0.5784 O 0 0 0 0 0 0 -9.2764 0.2814 -0.1578 N 0 0 0 0 0 0 -6.3144 2.2640 0.4269 C 0 0 0 0 0 0 -5.0721 1.3810 0.2257 C 0 0 0 0 0 0 -3.7815 2.1896 0.1254 C 0 0 0 0 0 0 -3.8338 3.4109 0.0017 O 0 0 0 0 0 0 -2.6435 1.4746 0.1645 N 0 0 0 0 0 0 -1.2942 1.9245 0.0999 C 0 0 0 0 0 0 -0.8941 3.2542 0.3823 C 0 0 0 0 0 0 0.4649 3.6189 0.3145 C 0 0 0 0 0 0 1.4383 2.6614 -0.0274 C 0 0 0 0 0 0 1.0515 1.3362 -0.2975 C 0 0 0 0 0 0 -0.3070 0.9700 -0.2300 C 0 0 0 0 0 0 2.2409 0.1571 -0.7094 Cl 0 0 0 0 0 0 -12.3202 -3.8477 4.7351 H 0 0 0 0 0 0 -12.7579 -2.3741 5.6095 H 0 0 0 0 0 0 -13.6952 -2.8720 4.2014 H 0 0 0 0 0 0 -12.7951 -2.5582 1.8928 H 0 0 0 0 0 0 -11.2841 -1.2669 0.4327 H 0 0 0 0 0 0 -8.9997 -0.0375 3.8738 H 0 0 0 0 0 0 -10.5083 -1.3280 5.3400 H 0 0 0 0 0 0 -6.2108 2.8743 1.3248 H 0 0 0 0 0 0 -6.4364 2.9529 -0.4101 H 0 0 0 0 0 0 -5.1864 0.7879 -0.6822 H 0 0 0 0 0 0 -4.9893 0.6821 1.0591 H 0 0 0 0 0 0 -2.7653 0.4750 0.1991 H 0 0 0 0 0 0 -1.6102 4.0134 0.6607 H 0 0 0 0 0 0 0.7594 4.6362 0.5279 H 0 0 0 0 0 0 2.4807 2.9407 -0.0796 H 0 0 0 0 0 0 -0.5788 -0.0532 -0.4422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 M END > ZINC00428148 > -9.6869 > 7.71556e-05 > 1 > ZINC00428148-110 $$$$ ZINC00428318 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -4.7266 5.4518 11.1159 C 0 0 0 0 0 0 -4.9825 5.3509 9.6259 C 0 0 0 0 0 0 -6.1046 5.9823 9.0555 C 0 0 0 0 0 0 -6.3361 5.8810 7.6716 C 0 0 0 0 0 0 -5.4475 5.1477 6.8572 C 0 0 0 0 0 0 -5.6792 5.0464 5.4719 C 0 0 0 0 0 0 -4.7971 4.3160 4.6490 C 0 0 0 0 0 0 -4.7746 4.0407 3.2284 C 0 0 0 0 0 0 -3.6924 3.2708 2.8741 C 0 0 0 0 0 0 -2.6697 2.8298 4.2224 S 0 0 0 0 0 0 -3.7000 3.7171 5.3318 C 0 0 0 0 0 0 -3.4411 3.7915 6.6675 N 0 0 0 0 0 0 -4.3125 4.5028 7.4152 C 0 0 0 0 0 0 -4.1004 4.6180 8.8047 C 0 0 0 0 0 0 -3.3290 2.7741 1.5308 C 0 0 0 0 0 0 -4.1219 2.8800 0.5976 O 0 0 0 0 0 0 -2.1144 2.2492 1.3674 N 0 0 0 0 0 0 -1.5870 1.7306 0.1201 C 0 0 0 0 0 0 -0.1749 1.1973 0.3021 C 0 0 0 0 0 0 0.5203 0.6398 -0.7854 C 0 0 0 0 0 0 1.8235 0.1570 -0.5774 C 0 0 0 0 0 0 2.3793 0.2511 0.7092 C 0 0 0 0 0 0 1.6093 0.8240 1.7351 C 0 0 0 0 0 0 0.3593 1.2892 1.5432 N 0 0 0 0 0 0 -5.1977 4.6173 11.6358 H 0 0 0 0 0 0 -3.6573 5.4290 11.3288 H 0 0 0 0 0 0 -5.1293 6.3809 11.5203 H 0 0 0 0 0 0 -6.7897 6.5441 9.6748 H 0 0 0 0 0 0 -7.1986 6.3684 7.2406 H 0 0 0 0 0 0 -6.5371 5.5298 5.0292 H 0 0 0 0 0 0 -5.5163 4.3959 2.5279 H 0 0 0 0 0 0 -3.2406 4.1296 9.2395 H 0 0 0 0 0 0 -1.4616 2.1760 2.1388 H 0 0 0 0 0 0 -1.5814 2.5201 -0.6327 H 0 0 0 0 0 0 -2.2314 0.9304 -0.2468 H 0 0 0 0 0 0 0.0636 0.5822 -1.7629 H 0 0 0 0 0 0 2.3868 -0.2778 -1.3903 H 0 0 0 0 0 0 3.3774 -0.1084 0.9102 H 0 0 0 0 0 0 2.0065 0.9114 2.7357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 M END > ZINC00428318 > -66.9618 > 5.31736e-05 > 1 > ZINC00428318-111 $$$$ ZINC00428319 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -6.6626 6.2717 -11.0269 C 0 0 0 0 0 0 -6.7479 6.4090 -9.5204 C 0 0 0 0 0 0 -7.7616 7.1931 -8.9368 C 0 0 0 0 0 0 -7.8320 7.3174 -7.5373 C 0 0 0 0 0 0 -6.8884 6.6597 -6.7202 C 0 0 0 0 0 0 -6.9590 6.7846 -5.3193 C 0 0 0 0 0 0 -6.0196 6.1327 -4.4936 C 0 0 0 0 0 0 -5.8403 6.0742 -3.0586 C 0 0 0 0 0 0 -4.7580 5.3017 -2.7103 C 0 0 0 0 0 0 -3.9284 4.5935 -4.0764 S 0 0 0 0 0 0 -5.0404 5.3685 -5.1904 C 0 0 0 0 0 0 -4.9378 5.2229 -6.5407 N 0 0 0 0 0 0 -5.8584 5.8667 -7.2910 C 0 0 0 0 0 0 -5.8074 5.7564 -8.6961 C 0 0 0 0 0 0 -4.2603 4.9855 -1.3562 C 0 0 0 0 0 0 -4.9658 5.2059 -0.3749 O 0 0 0 0 0 0 -3.0149 4.5050 -1.2495 N 0 0 0 0 0 0 -2.3700 4.1757 0.0147 C 0 0 0 0 0 0 -1.1627 3.2663 -0.1547 C 0 0 0 0 0 0 -1.1969 2.1442 -1.0060 C 0 0 0 0 0 0 -0.0536 1.3341 -1.1043 C 0 0 0 0 0 0 1.0761 1.6695 -0.3392 C 0 0 0 0 0 0 1.1138 2.7311 0.4879 N 0 0 0 0 0 0 0.0161 3.5053 0.5798 C 0 0 0 0 0 0 -6.0141 7.0451 -11.4391 H 0 0 0 0 0 0 -6.2568 5.2988 -11.3062 H 0 0 0 0 0 0 -7.6474 6.3682 -11.4850 H 0 0 0 0 0 0 -8.4863 7.7006 -9.5581 H 0 0 0 0 0 0 -8.6129 7.9201 -7.0968 H 0 0 0 0 0 0 -7.7354 7.3832 -4.8669 H 0 0 0 0 0 0 -6.4775 6.5761 -2.3449 H 0 0 0 0 0 0 -5.0269 5.1567 -9.1409 H 0 0 0 0 0 0 -2.4770 4.3982 -2.0951 H 0 0 0 0 0 0 -3.0796 3.6777 0.6790 H 0 0 0 0 0 0 -2.0766 5.1031 0.5097 H 0 0 0 0 0 0 -2.0841 1.9052 -1.5744 H 0 0 0 0 0 0 -0.0402 0.4677 -1.7489 H 0 0 0 0 0 0 1.9713 1.0674 -0.3898 H 0 0 0 0 0 0 0.0837 4.3439 1.2573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 M END > ZINC00428319 > -39.7024 > 0.000100751 > 1 > ZINC00428319-112 $$$$ ZINC00428349 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -4.0364 1.7800 1.9395 C 0 0 0 0 0 0 -2.5478 1.9537 2.1432 C 0 0 0 0 0 0 -1.6426 1.7369 1.0920 C 0 0 0 0 0 0 -0.2750 1.9191 1.3485 C 0 0 0 0 0 0 0.1278 2.3103 2.6380 C 0 0 0 0 0 0 -0.8457 2.5128 3.6394 C 0 0 0 0 0 0 -2.1569 2.3281 3.3746 N 0 0 0 0 0 0 -0.3363 2.8984 4.9032 N 0 0 0 0 0 0 -0.9881 3.2240 6.0353 C 0 0 0 0 0 0 -2.2069 3.3410 6.1456 O 0 0 0 0 0 0 -0.1430 3.5464 7.2054 C 0 0 0 0 0 0 -0.4955 4.2387 8.3399 C 0 0 0 0 0 0 0.6045 4.3359 9.2752 C 0 0 0 0 0 0 0.7378 4.9391 10.5431 C 0 0 0 0 0 0 1.9595 4.8732 11.2399 C 0 0 0 0 0 0 2.0844 5.4804 12.5064 C 0 0 0 0 0 0 3.2982 5.4241 13.2160 C 0 0 0 0 0 0 4.3947 4.7449 12.6337 C 0 0 0 0 0 0 4.2652 4.1400 11.3686 C 0 0 0 0 0 0 3.0545 4.1910 10.6509 C 0 0 0 0 0 0 2.9744 3.5970 9.4411 N 0 0 0 0 0 0 1.7759 3.6809 8.7988 C 0 0 0 0 0 0 1.5024 2.9549 7.2252 S 0 0 0 0 0 0 3.3309 6.0441 14.4449 O 0 0 0 0 0 0 4.5420 5.9991 15.1854 C 0 0 0 0 0 0 -4.4496 2.6543 1.4374 H 0 0 0 0 0 0 -4.5492 1.6602 2.8947 H 0 0 0 0 0 0 -4.2409 0.8989 1.3318 H 0 0 0 0 0 0 -1.9867 1.4386 0.1124 H 0 0 0 0 0 0 0.4553 1.7620 0.5684 H 0 0 0 0 0 0 1.1786 2.4524 2.8399 H 0 0 0 0 0 0 0.6654 2.9111 4.9730 H 0 0 0 0 0 0 -1.4768 4.6591 8.5079 H 0 0 0 0 0 0 -0.1068 5.4543 10.9758 H 0 0 0 0 0 0 1.2449 5.9977 12.9474 H 0 0 0 0 0 0 5.3475 4.6712 13.1338 H 0 0 0 0 0 0 5.1100 3.6246 10.9364 H 0 0 0 0 0 0 4.8270 4.9730 15.4218 H 0 0 0 0 0 0 5.3564 6.4865 14.6478 H 0 0 0 0 0 0 4.4069 6.5286 16.1285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 23 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00428349 > -45.9071 > 0.000103469 > 1 > ZINC00428349-113 $$$$ ZINC00428366 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -6.9645 6.5169 11.2344 C 0 0 0 0 0 0 -7.2213 6.2623 9.8609 O 0 0 0 0 0 0 -6.1934 5.7682 9.0895 C 0 0 0 0 0 0 -4.8918 5.4937 9.5724 C 0 0 0 0 0 0 -3.9041 4.9886 8.7051 C 0 0 0 0 0 0 -4.1766 4.7434 7.3453 C 0 0 0 0 0 0 -5.4827 5.0206 6.8676 C 0 0 0 0 0 0 -6.4752 5.5264 7.7322 C 0 0 0 0 0 0 -5.7809 4.7840 5.5122 C 0 0 0 0 0 0 -4.7947 4.2775 4.6404 C 0 0 0 0 0 0 -4.8021 3.9413 3.2328 C 0 0 0 0 0 0 -3.5817 3.4674 2.8141 C 0 0 0 0 0 0 -2.3726 3.4212 4.0767 S 0 0 0 0 0 0 -3.5260 4.0431 5.2440 C 0 0 0 0 0 0 -3.1998 4.2592 6.5495 N 0 0 0 0 0 0 -3.1901 3.0337 1.4569 C 0 0 0 0 0 0 -3.9329 3.2484 0.5015 O 0 0 0 0 0 0 -2.0366 2.3794 1.3198 N 0 0 0 0 0 0 -1.5071 1.8684 0.0703 C 0 0 0 0 0 0 -0.1639 1.1884 0.2822 C 0 0 0 0 0 0 0.5290 0.6284 -0.8056 C 0 0 0 0 0 0 1.7680 0.0088 -0.5698 C 0 0 0 0 0 0 2.2644 -0.0263 0.7438 C 0 0 0 0 0 0 1.5016 0.5597 1.7678 C 0 0 0 0 0 0 0.3128 1.1553 1.5495 N 0 0 0 0 0 0 -6.6814 5.6055 11.7627 H 0 0 0 0 0 0 -6.1827 7.2669 11.3615 H 0 0 0 0 0 0 -7.8695 6.9020 11.7042 H 0 0 0 0 0 0 -4.6216 5.6605 10.6032 H 0 0 0 0 0 0 -2.9148 4.7836 9.0867 H 0 0 0 0 0 0 -7.4673 5.7346 7.3592 H 0 0 0 0 0 0 -6.7698 4.9893 5.1304 H 0 0 0 0 0 0 -5.6609 4.0480 2.5861 H 0 0 0 0 0 0 -1.4349 2.1954 2.1139 H 0 0 0 0 0 0 -1.3899 2.6870 -0.6413 H 0 0 0 0 0 0 -2.2099 1.1546 -0.3619 H 0 0 0 0 0 0 0.1192 0.6726 -1.8043 H 0 0 0 0 0 0 2.3277 -0.4317 -1.3820 H 0 0 0 0 0 0 3.2123 -0.4928 0.9665 H 0 0 0 0 0 0 1.8543 0.5501 2.7886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 M END > ZINC00428366 > -73.806 > 9.20069e-05 > 1 > ZINC00428366-114 $$$$ ZINC00428367 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -8.6975 7.7038 -11.0752 C 0 0 0 0 0 0 -8.7238 7.8204 -9.6600 O 0 0 0 0 0 0 -7.7665 7.1464 -8.9354 C 0 0 0 0 0 0 -6.7516 6.3416 -9.5054 C 0 0 0 0 0 0 -5.8147 5.6897 -8.6807 C 0 0 0 0 0 0 -5.8572 5.8163 -7.2787 C 0 0 0 0 0 0 -6.8766 6.6243 -6.7137 C 0 0 0 0 0 0 -7.8170 7.2789 -7.5354 C 0 0 0 0 0 0 -6.9411 6.7676 -5.3145 C 0 0 0 0 0 0 -6.0038 6.1174 -4.4850 C 0 0 0 0 0 0 -5.8187 6.0747 -3.0502 C 0 0 0 0 0 0 -4.7417 5.2969 -2.6972 C 0 0 0 0 0 0 -3.9243 4.5648 -4.0580 S 0 0 0 0 0 0 -5.0343 5.3361 -5.1766 C 0 0 0 0 0 0 -4.9393 5.1734 -6.5259 N 0 0 0 0 0 0 -4.2411 4.9926 -1.3414 C 0 0 0 0 0 0 -4.9413 5.2291 -0.3601 O 0 0 0 0 0 0 -2.9986 4.5049 -1.2337 N 0 0 0 0 0 0 -2.3511 4.1862 0.0319 C 0 0 0 0 0 0 -1.1513 3.2661 -0.1316 C 0 0 0 0 0 0 -1.1995 2.1310 -0.9647 C 0 0 0 0 0 0 -0.0625 1.3114 -1.0585 C 0 0 0 0 0 0 1.0751 1.6511 -0.3071 C 0 0 0 0 0 0 1.1263 2.7254 0.5026 N 0 0 0 0 0 0 0.0346 3.5085 0.5903 C 0 0 0 0 0 0 -9.5124 8.2900 -11.4997 H 0 0 0 0 0 0 -7.7646 8.0881 -11.4898 H 0 0 0 0 0 0 -8.8359 6.6694 -11.3927 H 0 0 0 0 0 0 -6.6667 6.2057 -10.5721 H 0 0 0 0 0 0 -5.0456 5.0785 -9.1292 H 0 0 0 0 0 0 -8.5903 7.8923 -7.0963 H 0 0 0 0 0 0 -7.7106 7.3786 -4.8666 H 0 0 0 0 0 0 -6.4484 6.5908 -2.3398 H 0 0 0 0 0 0 -2.4645 4.3845 -2.0799 H 0 0 0 0 0 0 -3.0615 3.7014 0.7050 H 0 0 0 0 0 0 -2.0490 5.1174 0.5145 H 0 0 0 0 0 0 -2.0926 1.8892 -1.5226 H 0 0 0 0 0 0 -0.0598 0.4348 -1.6892 H 0 0 0 0 0 0 1.9657 1.0420 -0.3547 H 0 0 0 0 0 0 0.1131 4.3573 1.2539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 M END > ZINC00428367 > -46.4953 > 0.00011907 > 1 > ZINC00428367-115 $$$$ ZINC00429108 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -9.1644 6.6359 0.2150 C 0 0 0 0 0 0 -8.5882 5.3379 0.2002 O 0 0 0 0 0 0 -7.2158 5.2373 0.1512 C 0 0 0 0 0 0 -6.3342 6.3435 0.1155 C 0 0 0 0 0 0 -4.9414 6.1424 0.0661 C 0 0 0 0 0 0 -4.3838 4.8489 0.0506 C 0 0 0 0 0 0 -5.2787 3.7384 0.0866 C 0 0 0 0 0 0 -6.6732 3.9393 0.1362 C 0 0 0 0 0 0 -4.7603 2.4251 0.0725 C 0 0 0 0 0 0 -3.3638 2.2710 0.0225 C 0 0 0 0 0 0 -2.5767 1.0973 -0.0011 C 0 0 0 0 0 0 -1.3004 1.6149 -0.0491 C 0 0 0 0 0 0 -1.2760 3.0066 -0.0557 O 0 0 0 0 0 0 -2.5889 3.4304 -0.0097 C 0 0 0 0 0 0 -3.0361 4.7127 0.0027 N 0 0 0 0 0 0 -0.0140 0.8998 -0.0901 C 0 0 0 0 0 0 0.0344 -0.3282 -0.0645 O 0 0 0 0 0 0 1.0715 1.6743 -0.1566 N 0 0 0 0 0 0 2.4366 1.1789 -0.2065 C 0 0 0 0 0 0 3.4273 2.2804 -0.0099 C 0 0 0 0 0 0 3.3738 3.3155 0.8906 C 0 0 0 0 0 0 4.4923 4.1952 0.8021 C 0 0 0 0 0 0 5.3864 3.8185 -0.1650 C 0 0 0 0 0 0 4.8712 2.3715 -0.9863 S 0 0 0 0 0 0 -10.2501 6.5471 0.2540 H 0 0 0 0 0 0 -8.8487 7.2024 1.0921 H 0 0 0 0 0 0 -8.9120 7.1947 -0.6872 H 0 0 0 0 0 0 -6.6974 7.3591 0.1249 H 0 0 0 0 0 0 -4.2825 6.9977 0.0392 H 0 0 0 0 0 0 -7.3439 3.0929 0.1633 H 0 0 0 0 0 0 -5.4104 1.5633 0.0991 H 0 0 0 0 0 0 -2.9284 0.0763 0.0162 H 0 0 0 0 0 0 0.9251 2.6719 -0.1924 H 0 0 0 0 0 0 2.5817 0.4175 0.5622 H 0 0 0 0 0 0 2.5999 0.6880 -1.1673 H 0 0 0 0 0 0 2.5786 3.4693 1.6061 H 0 0 0 0 0 0 4.5989 5.0593 1.4426 H 0 0 0 0 0 0 6.3140 4.2970 -0.4461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 M END > ZINC00429108 > -28.138 > 6.06708e-05 > 1 > ZINC00429108-116 $$$$ ZINC00429800 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -3.9114 1.4647 1.8878 C 0 0 0 0 0 0 -2.4578 1.8237 2.1026 C 0 0 0 0 0 0 -1.5371 1.7803 1.0435 C 0 0 0 0 0 0 -0.2042 2.1287 1.3104 C 0 0 0 0 0 0 0.1500 2.5059 2.6183 C 0 0 0 0 0 0 -0.8365 2.5287 3.6273 C 0 0 0 0 0 0 -2.1132 2.1857 3.3517 N 0 0 0 0 0 0 -0.3773 2.9154 4.9091 N 0 0 0 0 0 0 -1.0601 3.0932 6.0531 C 0 0 0 0 0 0 -2.2823 3.0444 6.1703 O 0 0 0 0 0 0 -0.2393 3.4671 7.2267 C 0 0 0 0 0 0 -0.5099 4.1654 8.3823 C 0 0 0 0 0 0 0.5632 4.2321 9.2250 N 0 0 0 0 0 0 0.8214 4.7936 10.4639 C 0 0 0 0 0 0 2.1302 4.4934 10.7586 C 0 0 0 0 0 0 2.7078 3.7493 9.7256 N 0 0 0 0 0 0 1.7448 3.6241 8.8587 C 0 0 0 0 0 0 1.4261 2.9028 7.2950 S 0 0 0 0 0 0 2.9076 4.8523 11.9541 C 0 0 0 0 0 0 2.3145 5.6108 12.9884 C 0 0 0 0 0 0 3.0514 5.9596 14.1377 C 0 0 0 0 0 0 4.3927 5.5524 14.2652 C 0 0 0 0 0 0 4.9946 4.7965 13.2420 C 0 0 0 0 0 0 4.2555 4.4492 12.0939 C 0 0 0 0 0 0 -1.8535 4.7772 8.6672 C 0 0 0 0 0 0 -4.4363 2.2956 1.4173 H 0 0 0 0 0 0 -4.4030 1.2428 2.8359 H 0 0 0 0 0 0 -3.9997 0.5881 1.2466 H 0 0 0 0 0 0 -1.8437 1.4875 0.0499 H 0 0 0 0 0 0 0.5363 2.1078 0.5244 H 0 0 0 0 0 0 1.1742 2.7753 2.8273 H 0 0 0 0 0 0 0.6131 3.0589 4.9865 H 0 0 0 0 0 0 0.0627 5.3376 11.0005 H 0 0 0 0 0 0 1.2874 5.9310 12.9073 H 0 0 0 0 0 0 2.5868 6.5395 14.9218 H 0 0 0 0 0 0 4.9589 5.8188 15.1460 H 0 0 0 0 0 0 6.0236 4.4811 13.3352 H 0 0 0 0 0 0 4.7299 3.8681 11.3164 H 0 0 0 0 0 0 -2.6023 4.0068 8.8548 H 0 0 0 0 0 0 -1.8309 5.4311 9.5383 H 0 0 0 0 0 0 -2.2052 5.3738 7.8248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00429800 > -35.9976 > 0.000129148 > 1 > ZINC00429800-117 $$$$ ZINC00429800 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.4601 0.3612 2.4162 C 0 0 0 0 0 0 -2.3011 1.3324 2.3673 C 0 0 0 0 0 0 -1.7032 1.6857 1.1470 C 0 0 0 0 0 0 -0.6305 2.5904 1.1665 C 0 0 0 0 0 0 -0.2018 3.1055 2.4038 C 0 0 0 0 0 0 -0.8708 2.7136 3.5811 C 0 0 0 0 0 0 -1.8803 1.8198 3.5509 N 0 0 0 0 0 0 -0.3616 3.2414 4.7882 N 0 0 0 0 0 0 -1.0366 3.4538 5.9320 C 0 0 0 0 0 0 -2.2593 3.5167 6.0243 O 0 0 0 0 0 0 -0.2247 3.7806 7.1210 C 0 0 0 0 0 0 -0.3588 4.7281 8.1201 C 0 0 0 0 0 0 0.5848 4.6018 9.1005 N 0 0 0 0 0 0 0.9660 5.2067 10.3080 C 0 0 0 0 0 0 2.0689 4.5157 10.7994 C 0 0 0 0 0 0 1.4867 3.5923 8.9701 C 0 0 0 0 0 0 1.1279 2.7148 7.5020 S 0 0 0 0 0 0 2.8491 4.7068 12.0216 C 0 0 0 0 0 0 2.2053 5.1329 13.2037 C 0 0 0 0 0 0 2.9424 5.3160 14.3898 C 0 0 0 0 0 0 4.3293 5.0779 14.4013 C 0 0 0 0 0 0 4.9797 4.6579 13.2261 C 0 0 0 0 0 0 4.2432 4.4724 12.0397 C 0 0 0 0 0 0 -1.4487 5.7643 8.1141 C 0 0 0 0 0 0 -4.0894 0.4656 1.5323 H 0 0 0 0 0 0 -4.0809 0.5405 3.2947 H 0 0 0 0 0 0 -3.0908 -0.6631 2.4593 H 0 0 0 0 0 0 -2.0592 1.2745 0.2127 H 0 0 0 0 0 0 -0.1449 2.8852 0.2475 H 0 0 0 0 0 0 0.6183 3.8073 2.4216 H 0 0 0 0 0 0 0.6162 3.4666 4.7699 H 0 0 0 0 0 0 0.4287 6.0599 10.7041 H 0 0 0 0 0 0 1.1402 5.3134 13.2179 H 0 0 0 0 0 0 2.4454 5.6387 15.2945 H 0 0 0 0 0 0 4.8950 5.2209 15.3121 H 0 0 0 0 0 0 6.0469 4.4843 13.2380 H 0 0 0 0 0 0 4.7701 4.1683 11.1476 H 0 0 0 0 0 0 -2.4241 5.3108 8.2988 H 0 0 0 0 0 0 -1.2953 6.5281 8.8764 H 0 0 0 0 0 0 -1.5098 6.2767 7.1529 H 0 0 0 0 0 0 2.3888 3.4801 9.9360 N 0 3 0 0 0 0 3.1194 2.7874 10.0526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 18 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 41 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC00429800 > 10.1982 > 0.000109266 > 1 > ZINC00429800-118 $$$$ ZINC00432942 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.2275 3.0993 -0.4258 C 0 0 0 0 0 0 1.4188 1.8520 -0.3009 C 0 0 0 0 0 0 0.0825 1.5796 -0.2501 C 0 0 0 0 0 0 -0.0255 0.1686 -0.0810 C 0 0 0 0 0 0 1.1845 -0.3750 -0.1065 N 0 0 0 0 0 0 2.1019 0.6793 -0.2326 O 0 0 0 0 0 0 -1.2011 -0.6923 0.0940 C 0 0 0 0 0 0 -2.2284 -0.3347 0.9950 C 0 0 0 0 0 0 -3.3651 -1.1535 1.1446 C 0 0 0 0 0 0 -3.4803 -2.3407 0.3964 C 0 0 0 0 0 0 -2.4568 -2.7101 -0.4972 C 0 0 0 0 0 0 -1.3216 -1.8889 -0.6457 C 0 0 0 0 0 0 -1.0161 2.5930 -0.3035 C 0 0 0 0 0 0 -0.8524 3.7215 0.1527 O 0 0 0 0 0 0 -2.1363 2.2212 -0.9357 N 0 0 0 0 0 0 -3.3092 3.0719 -1.1027 C 0 0 0 0 0 0 -3.1244 4.0825 -2.2471 C 0 0 0 0 0 0 -4.3572 4.9428 -2.4462 C 0 0 0 0 0 0 -5.3282 4.5856 -3.4059 C 0 0 0 0 0 0 -6.4741 5.3858 -3.5831 C 0 0 0 0 0 0 -6.6531 6.5441 -2.8015 C 0 0 0 0 0 0 -5.6868 6.9030 -1.8424 C 0 0 0 0 0 0 -4.5408 6.1038 -1.6651 C 0 0 0 0 0 0 -5.9077 8.3197 -0.8842 Cl 0 0 0 0 0 0 2.0673 3.7470 0.4360 H 0 0 0 0 0 0 3.2919 2.8726 -0.4865 H 0 0 0 0 0 0 1.9459 3.6535 -1.3207 H 0 0 0 0 0 0 -2.1413 0.5700 1.5799 H 0 0 0 0 0 0 -4.1451 -0.8739 1.8384 H 0 0 0 0 0 0 -4.3494 -2.9725 0.5142 H 0 0 0 0 0 0 -2.5388 -3.6256 -1.0656 H 0 0 0 0 0 0 -0.5340 -2.1766 -1.3283 H 0 0 0 0 0 0 -2.1868 1.2841 -1.3052 H 0 0 0 0 0 0 -4.1702 2.4341 -1.3048 H 0 0 0 0 0 0 -3.5233 3.5944 -0.1680 H 0 0 0 0 0 0 -2.2732 4.7343 -2.0428 H 0 0 0 0 0 0 -2.8939 3.5628 -3.1779 H 0 0 0 0 0 0 -5.1993 3.6986 -4.0101 H 0 0 0 0 0 0 -7.2165 5.1125 -4.3189 H 0 0 0 0 0 0 -7.5307 7.1593 -2.9356 H 0 0 0 0 0 0 -3.8047 6.3862 -0.9258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 M END > ZINC00432942 > -0.566625 > 0.000115041 > 1 > ZINC00432942-119 $$$$ ZINC00440118 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.6368 -0.2754 1.0228 C 0 0 0 0 0 0 -4.4881 1.1858 0.6430 C 0 0 0 0 0 0 -3.4294 1.8399 0.1472 C 0 0 0 0 0 0 -3.8271 3.1971 -0.1655 C 0 0 0 0 0 0 -3.1356 4.0722 -0.6884 O 0 0 0 0 0 0 -5.1247 3.2850 0.2087 N 0 0 0 0 0 0 -5.5518 2.0488 0.7153 N 0 0 0 0 0 0 -6.3599 2.1756 1.9256 C 0 0 0 0 0 0 -6.0245 4.3535 -0.0779 C 0 0 0 0 0 0 -7.3326 4.0751 -0.5367 C 0 0 0 0 0 0 -8.2335 5.1244 -0.8038 C 0 0 0 0 0 0 -7.8353 6.4611 -0.6120 C 0 0 0 0 0 0 -6.5353 6.7476 -0.1538 C 0 0 0 0 0 0 -5.6339 5.6989 0.1136 C 0 0 0 0 0 0 -2.1499 1.3616 -0.1408 N 0 0 0 0 0 0 -1.2329 0.8455 0.7135 C 0 0 0 0 0 0 -1.3931 0.6962 2.3713 S 0 0 0 0 0 0 -0.1305 0.5010 0.0066 N 0 0 0 0 0 0 1.0834 -0.0684 0.5804 C 0 0 0 0 0 0 2.1507 -0.1744 -0.4548 C 0 0 0 0 0 0 2.7489 0.7333 -1.2847 C 0 0 0 0 0 0 3.6869 0.0036 -2.0667 C 0 0 0 0 0 0 3.5867 -1.2962 -1.6588 C 0 0 0 0 0 0 2.6503 -1.4210 -0.6791 O 0 0 0 0 0 0 -4.0968 -0.9069 0.3172 H 0 0 0 0 0 0 -4.2351 -0.4551 2.0197 H 0 0 0 0 0 0 -5.6834 -0.5799 1.0163 H 0 0 0 0 0 0 -7.4062 2.3491 1.6748 H 0 0 0 0 0 0 -6.3117 1.2686 2.5287 H 0 0 0 0 0 0 -6.0146 3.0025 2.5481 H 0 0 0 0 0 0 -7.6468 3.0536 -0.6952 H 0 0 0 0 0 0 -9.2297 4.9034 -1.1588 H 0 0 0 0 0 0 -8.5254 7.2667 -0.8186 H 0 0 0 0 0 0 -6.2266 7.7727 -0.0078 H 0 0 0 0 0 0 -4.6393 5.9338 0.4659 H 0 0 0 0 0 0 -1.8241 1.6373 -1.0529 H 0 0 0 0 0 0 -0.1301 0.6042 -0.9951 H 0 0 0 0 0 0 1.4382 0.5564 1.4016 H 0 0 0 0 0 0 0.8629 -1.0521 0.9979 H 0 0 0 0 0 0 2.5402 1.7930 -1.3193 H 0 0 0 0 0 0 4.3523 0.3808 -2.8300 H 0 0 0 0 0 0 4.0809 -2.2142 -1.9440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 M END > ZINC00440118 > 15.6503 > 7.03266e-05 > 1 > ZINC00440118-120 $$$$ ZINC00449678 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -13.7358 1.3962 -1.6841 C 0 0 0 0 0 0 -12.3946 1.9302 -1.2147 C 0 0 0 0 0 0 -11.2081 1.3402 -1.6963 C 0 0 0 0 0 0 -9.9526 1.8193 -1.2775 C 0 0 0 0 0 0 -9.8654 2.8921 -0.3608 C 0 0 0 0 0 0 -11.0563 3.4902 0.1065 C 0 0 0 0 0 0 -12.3182 3.0151 -0.3097 C 0 0 0 0 0 0 -13.5749 3.6825 0.2193 C 0 0 0 0 0 0 -8.5496 3.4290 0.0968 C 0 0 0 0 0 0 -8.4099 4.6197 0.3795 O 0 0 0 0 0 0 -7.4116 2.4744 0.2167 C 0 0 0 0 0 0 -7.5945 1.1694 0.7293 C 0 0 0 0 0 0 -6.4971 0.2972 0.8562 C 0 0 0 0 0 0 -5.2110 0.7222 0.4740 C 0 0 0 0 0 0 -5.0117 2.0191 -0.0436 C 0 0 0 0 0 0 -6.1159 2.8973 -0.1526 C 0 0 0 0 0 0 -3.6861 2.3928 -0.3885 N 0 0 0 0 0 0 -3.2743 3.3286 -1.2621 C 0 0 0 0 0 0 -4.0290 3.9735 -1.9876 O 0 0 0 0 0 0 -1.8110 3.5047 -1.3978 C 0 0 0 0 0 0 -1.0891 4.1082 -2.3953 C 0 0 0 0 0 0 0.3183 4.0979 -2.1589 C 0 0 0 0 0 0 0.6546 3.4935 -0.9753 C 0 0 0 0 0 0 -0.7571 2.9288 -0.1214 S 0 0 0 0 0 0 -14.2951 2.1744 -2.2036 H 0 0 0 0 0 0 -13.6132 0.5582 -2.3706 H 0 0 0 0 0 0 -14.3270 1.0498 -0.8363 H 0 0 0 0 0 0 -11.2528 0.5184 -2.3965 H 0 0 0 0 0 0 -9.0567 1.3611 -1.6723 H 0 0 0 0 0 0 -10.9945 4.3236 0.7932 H 0 0 0 0 0 0 -14.1634 4.0923 -0.6017 H 0 0 0 0 0 0 -14.1887 2.9647 0.7636 H 0 0 0 0 0 0 -13.3358 4.5010 0.8988 H 0 0 0 0 0 0 -8.5766 0.8358 1.0357 H 0 0 0 0 0 0 -6.6419 -0.6983 1.2505 H 0 0 0 0 0 0 -4.3804 0.0393 0.5772 H 0 0 0 0 0 0 -5.9852 3.9071 -0.5172 H 0 0 0 0 0 0 -2.9470 1.8640 0.0448 H 0 0 0 0 0 0 -1.5315 4.5516 -3.2762 H 0 0 0 0 0 0 1.0211 4.5330 -2.8555 H 0 0 0 0 0 0 1.6385 3.3532 -0.5496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 M END > ZINC00449678 > 29.7745 > 7.88638e-05 > 1 > ZINC00449678-121 $$$$ ZINC00461798 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 7.4049 3.2860 0.2923 C 0 0 0 0 0 0 5.9198 3.1585 0.2456 C 0 0 0 0 0 0 4.9830 4.1482 0.3970 C 0 0 0 0 0 0 3.6432 3.6708 0.2927 C 0 0 0 0 0 0 3.5618 2.3200 0.0623 C 0 0 0 0 0 0 5.1596 1.6122 -0.0300 S 0 0 0 0 0 0 2.3602 1.4953 -0.0976 C 0 0 0 0 0 0 2.4027 0.1171 -0.3655 C 0 0 0 0 0 0 1.1976 -0.6022 -0.5156 C 0 0 0 0 0 0 -0.0315 0.1021 -0.3858 C 0 0 0 0 0 0 -1.3004 -0.5237 -0.5030 C 0 0 0 0 0 0 -2.4860 0.2197 -0.3579 C 0 0 0 0 0 0 -2.4215 1.5965 -0.0906 C 0 0 0 0 0 0 -1.1674 2.2198 0.0321 C 0 0 0 0 0 0 0.0316 1.4950 -0.1106 C 0 0 0 0 0 0 1.1960 2.1558 0.0311 N 0 0 0 0 0 0 1.2801 -2.0720 -0.8146 C 0 0 0 0 0 0 0.6062 -2.5940 -1.6991 O 0 0 0 0 0 0 2.1297 -2.7306 -0.0118 N 0 0 0 0 0 0 2.4646 -4.1133 0.0010 C 0 0 0 0 0 0 2.1904 -5.0096 -1.0582 C 0 0 0 0 0 0 2.5874 -6.3508 -0.9248 C 0 0 0 0 0 0 3.2426 -6.7493 0.2514 C 0 0 0 0 0 0 3.5162 -5.9026 1.2613 N 0 0 0 0 0 0 3.1338 -4.6197 1.1316 C 0 0 0 0 0 0 7.8203 2.6760 1.0947 H 0 0 0 0 0 0 7.8507 2.9574 -0.6468 H 0 0 0 0 0 0 7.7077 4.3191 0.4644 H 0 0 0 0 0 0 5.2065 5.1899 0.5770 H 0 0 0 0 0 0 2.7852 4.3205 0.3875 H 0 0 0 0 0 0 3.3520 -0.3816 -0.4946 H 0 0 0 0 0 0 -1.3941 -1.5791 -0.7106 H 0 0 0 0 0 0 -3.4465 -0.2690 -0.4554 H 0 0 0 0 0 0 -3.3290 2.1728 0.0203 H 0 0 0 0 0 0 -1.1091 3.2767 0.2395 H 0 0 0 0 0 0 2.5391 -2.1547 0.7082 H 0 0 0 0 0 0 1.7007 -4.7028 -1.9693 H 0 0 0 0 0 0 2.3941 -7.0630 -1.7130 H 0 0 0 0 0 0 3.5601 -7.7733 0.3826 H 0 0 0 0 0 0 3.3724 -3.9725 1.9632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 M END > ZINC00461798 > -61.2503 > 6.28634e-05 > 1 > ZINC00461798-122 $$$$ ZINC00461938 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.9268 15.7755 1.7765 C 0 0 0 0 0 0 -4.0344 14.3199 1.3591 C 0 0 0 0 0 0 -3.0171 13.4169 1.7299 C 0 0 0 0 0 0 -3.0956 12.0621 1.3566 C 0 0 0 0 0 0 -4.1907 11.5915 0.5963 C 0 0 0 0 0 0 -5.2151 12.4963 0.2409 C 0 0 0 0 0 0 -5.1428 13.8558 0.6123 C 0 0 0 0 0 0 -6.2624 14.7974 0.2068 C 0 0 0 0 0 0 -4.3084 10.1595 0.1916 C 0 0 0 0 0 0 -5.4080 9.6154 0.0834 O 0 0 0 0 0 0 -3.0521 9.4087 -0.0921 C 0 0 0 0 0 0 -1.9686 10.0128 -0.7705 C 0 0 0 0 0 0 -0.8056 9.2717 -1.0507 C 0 0 0 0 0 0 -0.7170 7.9234 -0.6576 C 0 0 0 0 0 0 -1.7865 7.3055 0.0241 C 0 0 0 0 0 0 -2.9600 8.0517 0.2881 C 0 0 0 0 0 0 -1.6380 5.9364 0.3713 N 0 0 0 0 0 0 -2.2387 5.2440 1.3542 C 0 0 0 0 0 0 -3.1048 5.6898 2.1036 O 0 0 0 0 0 0 -1.8231 3.8053 1.4511 C 0 0 0 0 0 0 -2.7695 2.8260 1.8276 C 0 0 0 0 0 0 -2.3923 1.4728 1.9380 C 0 0 0 0 0 0 -1.0610 1.0914 1.6825 C 0 0 0 0 0 0 -0.1082 2.0631 1.3256 C 0 0 0 0 0 0 -0.4840 3.4146 1.2144 C 0 0 0 0 0 0 1.1737 1.7003 1.0894 F 0 0 0 0 0 0 -4.7690 16.0533 2.4104 H 0 0 0 0 0 0 -3.0108 15.9631 2.3372 H 0 0 0 0 0 0 -3.9213 16.4247 0.9009 H 0 0 0 0 0 0 -2.1710 13.7569 2.3098 H 0 0 0 0 0 0 -2.3112 11.3856 1.6658 H 0 0 0 0 0 0 -6.0645 12.1372 -0.3242 H 0 0 0 0 0 0 -6.7300 15.2359 1.0885 H 0 0 0 0 0 0 -5.8770 15.6021 -0.4195 H 0 0 0 0 0 0 -7.0369 14.2768 -0.3569 H 0 0 0 0 0 0 -2.0298 11.0450 -1.0880 H 0 0 0 0 0 0 0.0183 9.7377 -1.5720 H 0 0 0 0 0 0 0.1844 7.3716 -0.8823 H 0 0 0 0 0 0 -3.8095 7.5972 0.7791 H 0 0 0 0 0 0 -0.9450 5.4201 -0.1437 H 0 0 0 0 0 0 -3.7913 3.1170 2.0327 H 0 0 0 0 0 0 -3.1230 0.7295 2.2226 H 0 0 0 0 0 0 -0.7650 0.0562 1.7674 H 0 0 0 0 0 0 0.2733 4.1413 0.9613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC00461938 > 20.6739 > 5.97089e-05 > 1 > ZINC00461938-123 $$$$ ZINC00470700 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 9.3732 0.4103 7.5793 C 0 0 0 0 0 0 9.8698 1.5894 6.7296 C 0 0 0 0 0 0 11.3969 1.5696 6.5665 C 0 0 0 0 0 0 9.1656 1.6401 5.3806 C 0 0 0 0 0 0 8.3581 2.7461 5.0450 C 0 0 0 0 0 0 7.7030 2.8021 3.7997 C 0 0 0 0 0 0 7.8518 1.7496 2.8647 C 0 0 0 0 0 0 8.6534 0.6405 3.2082 C 0 0 0 0 0 0 9.3076 0.5863 4.4537 C 0 0 0 0 0 0 7.2158 1.7168 1.5935 N 0 0 0 0 0 0 6.5874 2.6973 0.9197 C 0 0 0 0 0 0 6.4717 3.8594 1.3002 O 0 0 0 0 0 0 5.9908 2.2962 -0.4240 C 0 0 0 0 0 0 4.7695 1.5242 -0.2277 N 0 0 0 0 0 0 3.5061 2.0787 0.1208 C 0 0 0 0 0 0 3.0856 3.3873 0.4347 C 0 0 0 0 0 0 1.7194 3.6076 0.7490 C 0 0 0 0 0 0 0.7806 2.5401 0.7519 C 0 0 0 0 0 0 1.1912 1.2240 0.4408 C 0 0 0 0 0 0 2.5459 1.0811 0.1423 C 0 0 0 0 0 0 3.1947 -0.0874 -0.1901 C 0 0 0 0 0 0 2.4401 -1.2750 -0.2405 C 0 0 0 0 0 0 1.0527 -1.2046 0.0518 C 0 0 0 0 0 0 0.4335 0.0308 0.3888 C 0 0 0 0 0 0 4.6367 0.1943 -0.4316 C 0 0 0 0 0 0 5.5088 -0.6246 -0.7212 O 0 0 0 0 0 0 9.5978 -0.5483 7.1114 H 0 0 0 0 0 0 9.8376 0.4135 8.5656 H 0 0 0 0 0 0 8.2936 0.4633 7.7242 H 0 0 0 0 0 0 9.6171 2.5031 7.2700 H 0 0 0 0 0 0 11.7383 2.4366 5.9999 H 0 0 0 0 0 0 11.8960 1.5931 7.5355 H 0 0 0 0 0 0 11.7362 0.6765 6.0417 H 0 0 0 0 0 0 8.2315 3.5619 5.7417 H 0 0 0 0 0 0 7.0863 3.6630 3.5920 H 0 0 0 0 0 0 8.7791 -0.1811 2.5182 H 0 0 0 0 0 0 9.9197 -0.2701 4.6950 H 0 0 0 0 0 0 7.2629 0.8299 1.1152 H 0 0 0 0 0 0 6.7253 1.7355 -1.0043 H 0 0 0 0 0 0 5.7596 3.1925 -1.0005 H 0 0 0 0 0 0 3.7903 4.2075 0.4457 H 0 0 0 0 0 0 1.3880 4.6063 0.9944 H 0 0 0 0 0 0 -0.2530 2.7367 0.9964 H 0 0 0 0 0 0 2.9125 -2.2128 -0.4963 H 0 0 0 0 0 0 0.4566 -2.1052 0.0181 H 0 0 0 0 0 0 -0.6240 0.0572 0.6076 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 M END > ZINC00470700 > 34.8232 > 0.000128954 > 1 > ZINC00470700-124 $$$$ ZINC00473854 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 13.2082 3.0276 0.9906 C 0 0 0 0 0 0 12.3168 3.3621 -0.2146 C 0 0 0 0 0 0 13.0199 3.0538 -1.5448 C 0 0 0 0 0 0 10.9678 2.6621 -0.1217 C 0 0 0 0 0 0 9.7824 3.4195 -0.0272 C 0 0 0 0 0 0 8.5320 2.7766 0.0583 C 0 0 0 0 0 0 8.4415 1.3659 0.0508 C 0 0 0 0 0 0 9.6335 0.6131 -0.0437 C 0 0 0 0 0 0 10.8849 1.2539 -0.1296 C 0 0 0 0 0 0 7.1373 0.6902 0.1455 C 0 0 0 0 0 0 6.8851 -0.6501 0.3377 C 0 0 0 0 0 0 5.1840 -1.0274 0.3848 S 0 0 0 0 0 0 4.8538 0.6809 0.1360 C 0 0 0 0 0 0 5.9497 1.4311 0.0360 N 0 0 0 0 0 0 3.6007 1.3132 0.0421 N 0 0 0 0 0 0 2.3856 0.7594 0.1290 C 0 0 0 0 0 0 2.1604 -0.4466 0.2155 O 0 0 0 0 0 0 1.2588 1.7429 0.0121 C 0 0 0 0 0 0 0.0369 1.3567 -0.5704 C 0 0 0 0 0 0 -1.0018 2.2957 -0.6537 C 0 0 0 0 0 0 -0.8871 3.5571 -0.1980 N 0 0 0 0 0 0 0.2736 3.9245 0.3741 C 0 0 0 0 0 0 1.3749 3.0620 0.5040 C 0 0 0 0 0 0 13.4481 1.9651 1.0338 H 0 0 0 0 0 0 14.1489 3.5771 0.9483 H 0 0 0 0 0 0 12.7139 3.2938 1.9255 H 0 0 0 0 0 0 12.1349 4.4377 -0.1900 H 0 0 0 0 0 0 12.3933 3.3384 -2.3908 H 0 0 0 0 0 0 13.9574 3.6037 -1.6307 H 0 0 0 0 0 0 13.2491 1.9928 -1.6449 H 0 0 0 0 0 0 9.8227 4.4990 -0.0193 H 0 0 0 0 0 0 7.6378 3.3777 0.1319 H 0 0 0 0 0 0 9.6008 -0.4652 -0.0569 H 0 0 0 0 0 0 11.7828 0.6580 -0.2031 H 0 0 0 0 0 0 7.6007 -1.4471 0.4599 H 0 0 0 0 0 0 3.6175 2.3092 -0.0950 H 0 0 0 0 0 0 -0.1017 0.3512 -0.9430 H 0 0 0 0 0 0 -1.9494 2.0281 -1.0975 H 0 0 0 0 0 0 0.3260 4.9381 0.7433 H 0 0 0 0 0 0 2.2684 3.4168 0.9958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00473854 > -61.5681 > 0.000117135 > 1 > ZINC00473854-125 $$$$ ZINC00525330 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -5.2476 4.9455 0.1439 C 0 0 0 0 0 0 -3.6040 4.7175 0.8757 S 0 0 0 0 0 0 -2.7306 3.5065 -0.0739 C 0 0 0 0 0 0 -3.2240 3.0506 -1.3139 C 0 0 0 0 0 0 -2.4968 2.0965 -2.0501 C 0 0 0 0 0 0 -1.2804 1.5939 -1.5503 C 0 0 0 0 0 0 -0.7815 2.0331 -0.3055 C 0 0 0 0 0 0 -1.5128 3.0026 0.4246 C 0 0 0 0 0 0 0.4634 1.4936 0.1211 N 0 0 0 0 0 0 1.0062 1.4762 1.3519 C 0 0 0 0 0 0 0.4699 1.9153 2.3654 O 0 0 0 0 0 0 2.3884 0.8434 1.4586 C 0 0 0 0 0 0 3.3971 1.7245 0.8820 N 0 0 0 0 0 0 3.9189 2.8854 1.5182 C 0 0 0 0 0 0 3.6133 3.5343 2.7320 C 0 0 0 0 0 0 4.3362 4.7047 3.0802 C 0 0 0 0 0 0 5.3514 5.2257 2.2323 C 0 0 0 0 0 0 5.6644 4.5849 1.0120 C 0 0 0 0 0 0 4.9156 3.4419 0.7340 C 0 0 0 0 0 0 5.0221 2.6415 -0.3816 C 0 0 0 0 0 0 5.9745 2.9878 -1.3592 C 0 0 0 0 0 0 6.7742 4.1405 -1.1419 C 0 0 0 0 0 0 6.6221 4.9314 0.0305 C 0 0 0 0 0 0 4.0391 1.5268 -0.2912 C 0 0 0 0 0 0 3.8421 0.6481 -1.1304 O 0 0 0 0 0 0 -5.8324 5.6345 0.7534 H 0 0 0 0 0 0 -5.1685 5.3629 -0.8598 H 0 0 0 0 0 0 -5.7802 3.9957 0.0942 H 0 0 0 0 0 0 -4.1506 3.4266 -1.7174 H 0 0 0 0 0 0 -2.8725 1.7512 -3.0022 H 0 0 0 0 0 0 -0.7376 0.8631 -2.1327 H 0 0 0 0 0 0 -1.1555 3.3835 1.3695 H 0 0 0 0 0 0 1.0017 1.0276 -0.5940 H 0 0 0 0 0 0 2.6261 0.6648 2.5078 H 0 0 0 0 0 0 2.3881 -0.1323 0.9701 H 0 0 0 0 0 0 2.8371 3.1552 3.3827 H 0 0 0 0 0 0 4.1069 5.2115 4.0065 H 0 0 0 0 0 0 5.8844 6.1194 2.5220 H 0 0 0 0 0 0 6.0881 2.3862 -2.2498 H 0 0 0 0 0 0 7.5109 4.4225 -1.8803 H 0 0 0 0 0 0 7.2424 5.8044 0.1713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 M END > ZINC00525330 > 41.0956 > 0.000114774 > 1 > ZINC00525330-126 $$$$ ZINC00526887 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 8.1947 4.0294 -5.5440 C 0 0 0 0 0 0 7.4652 3.5570 -4.5225 C 0 0 0 0 0 0 7.7848 2.2887 -3.7556 C 0 0 0 0 0 0 8.0587 2.5489 -2.3446 N 0 0 0 0 0 0 9.2185 2.8569 -1.6958 C 0 0 0 0 0 0 9.0178 3.0188 -0.3773 N 0 0 0 0 0 0 7.6824 2.8250 -0.1469 N 0 0 0 0 0 0 7.1586 2.5605 -1.3400 C 0 0 0 0 0 0 5.4412 2.2491 -1.6043 S 0 0 0 0 0 0 4.7969 2.8230 0.0035 C 0 0 0 0 0 0 3.3011 2.7720 0.0384 C 0 0 0 0 0 0 2.5979 1.9977 -0.8095 N 0 0 0 0 0 0 3.0269 1.4345 -1.5268 H 0 0 0 0 0 0 1.2592 2.1763 -0.5157 C 0 0 0 0 0 0 0.0613 1.6597 -1.0394 C 0 0 0 0 0 0 -1.1625 2.0759 -0.4769 C 0 0 0 0 0 0 -1.1747 2.9962 0.5935 C 0 0 0 0 0 0 0.0356 3.5083 1.1100 C 0 0 0 0 0 0 1.2719 3.1074 0.5640 C 0 0 0 0 0 0 2.5653 3.4713 0.9003 N 0 0 0 0 0 0 10.5728 3.0200 -2.2747 C 0 0 0 0 0 0 11.6608 3.3599 -1.4376 C 0 0 0 0 0 0 12.9406 3.5178 -1.9911 C 0 0 0 0 0 0 13.1014 3.3314 -3.3719 C 0 0 0 0 0 0 11.9735 2.9951 -4.1344 C 0 0 0 0 0 0 10.7469 2.8421 -3.6041 N 0 0 0 0 0 0 7.9169 4.9397 -6.0551 H 0 0 0 0 0 0 9.0827 3.5144 -5.8821 H 0 0 0 0 0 0 6.5849 4.1001 -4.2072 H 0 0 0 0 0 0 8.6138 1.7467 -4.2066 H 0 0 0 0 0 0 6.9356 1.6112 -3.8399 H 0 0 0 0 0 0 5.1202 3.8489 0.1857 H 0 0 0 0 0 0 5.1909 2.2036 0.8100 H 0 0 0 0 0 0 0.0752 0.9562 -1.8574 H 0 0 0 0 0 0 -2.0959 1.6900 -0.8649 H 0 0 0 0 0 0 -2.1166 3.3117 1.0211 H 0 0 0 0 0 0 0.0334 4.2120 1.9273 H 0 0 0 0 0 0 11.5157 3.5011 -0.3758 H 0 0 0 0 0 0 13.7830 3.7781 -1.3668 H 0 0 0 0 0 0 14.0685 3.4438 -3.8394 H 0 0 0 0 0 0 12.0575 2.8437 -5.2005 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC00526887 > -35.9369 > 0.000129057 > 1 > ZINC00526887-127 $$$$ ZINC00526887 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 8.6268 5.7295 -4.6262 C 0 0 0 0 0 0 7.7700 4.9960 -3.9007 C 0 0 0 0 0 0 7.7238 3.4802 -3.9064 C 0 0 0 0 0 0 7.9938 2.9113 -2.5882 N 0 0 0 0 0 0 9.1677 2.5809 -1.9745 C 0 0 0 0 0 0 8.9543 2.0855 -0.7426 N 0 0 0 0 0 0 7.6033 2.0953 -0.5308 N 0 0 0 0 0 0 7.0834 2.5961 -1.6458 C 0 0 0 0 0 0 5.3442 2.8361 -1.8654 S 0 0 0 0 0 0 4.7708 2.1983 -0.2581 C 0 0 0 0 0 0 3.2797 2.2715 -0.1641 C 0 0 0 0 0 0 2.5206 1.9030 0.9075 N 0 0 0 0 0 0 2.8992 1.5329 1.7714 H 0 0 0 0 0 0 1.1728 2.1151 0.6224 C 0 0 0 0 0 0 0.0252 1.8998 1.3796 C 0 0 0 0 0 0 -1.2051 2.2314 0.7707 C 0 0 0 0 0 0 -1.2613 2.7541 -0.5389 C 0 0 0 0 0 0 -0.0895 2.9681 -1.2973 C 0 0 0 0 0 0 1.1159 2.6375 -0.6864 C 0 0 0 0 0 0 10.5443 2.7156 -2.5056 C 0 0 0 0 0 0 11.6491 2.3478 -1.7039 C 0 0 0 0 0 0 12.9503 2.4823 -2.2133 C 0 0 0 0 0 0 13.1119 2.9827 -3.5134 C 0 0 0 0 0 0 11.9656 3.3248 -4.2449 C 0 0 0 0 0 0 10.7178 3.1945 -3.7573 N 0 0 0 0 0 0 8.6152 6.8092 -4.5855 H 0 0 0 0 0 0 9.3577 5.2619 -5.2712 H 0 0 0 0 0 0 7.0570 5.5005 -3.2644 H 0 0 0 0 0 0 8.4093 3.0635 -4.6427 H 0 0 0 0 0 0 6.7362 3.1660 -4.2420 H 0 0 0 0 0 0 5.2147 2.7832 0.5494 H 0 0 0 0 0 0 5.0906 1.1617 -0.1380 H 0 0 0 0 0 0 0.0490 1.5001 2.3845 H 0 0 0 0 0 0 -2.1288 2.0826 1.3180 H 0 0 0 0 0 0 -2.2266 2.9952 -0.9688 H 0 0 0 0 0 0 -0.1494 3.3695 -2.3001 H 0 0 0 0 0 0 11.5048 1.9654 -0.7034 H 0 0 0 0 0 0 13.8082 2.2073 -1.6168 H 0 0 0 0 0 0 14.0955 3.1029 -3.9441 H 0 0 0 0 0 0 12.0510 3.7134 -5.2490 H 0 0 0 0 0 0 2.4311 2.7178 -1.1339 N 0 3 0 0 0 0 2.7582 3.0511 -2.0346 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 41 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC00526887 > -6.26956 > 0.000154908 > 1 > ZINC00526887-128 $$$$ ZINC00527238 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 6.9858 15.9396 -0.2504 C 0 0 0 0 0 0 6.1785 14.7068 0.0998 C 0 0 0 0 0 0 5.6561 14.5484 1.3986 C 0 0 0 0 0 0 4.9017 13.4055 1.7269 C 0 0 0 0 0 0 4.6548 12.4073 0.7535 C 0 0 0 0 0 0 5.1872 12.5708 -0.5433 C 0 0 0 0 0 0 5.9412 13.7140 -0.8709 C 0 0 0 0 0 0 3.9167 11.2183 1.0039 N 0 0 0 0 0 0 3.1168 10.8904 2.0340 C 0 0 0 0 0 0 2.8738 11.6212 2.9905 O 0 0 0 0 0 0 2.4698 9.5057 1.9813 C 0 0 0 0 0 0 2.7560 8.5797 0.4306 S 0 0 0 0 0 0 1.8418 7.1166 0.8035 C 0 0 0 0 0 0 1.2367 6.8798 1.9671 N 0 0 0 0 0 0 0.6503 5.6438 1.8311 N 0 0 0 0 0 0 0.9272 5.2387 0.5882 C 0 0 0 0 0 0 1.7007 6.1165 -0.0882 N 0 0 0 0 0 0 2.2450 6.0146 -1.4326 C 0 0 0 0 0 0 0.4764 3.9459 0.0862 C 0 0 0 0 0 0 0.5862 2.7170 0.6839 C 0 0 0 0 0 0 0.0086 1.6674 -0.0911 C 0 0 0 0 0 0 -0.5446 2.1148 -1.2633 C 0 0 0 0 0 0 -0.3763 3.8423 -1.4346 S 0 0 0 0 0 0 7.7108 15.7221 -1.0352 H 0 0 0 0 0 0 6.3261 16.7334 -0.6015 H 0 0 0 0 0 0 7.5322 16.3063 0.6191 H 0 0 0 0 0 0 5.8307 15.3016 2.1532 H 0 0 0 0 0 0 4.5289 13.3178 2.7360 H 0 0 0 0 0 0 5.0178 11.8221 -1.3031 H 0 0 0 0 0 0 6.3354 13.8247 -1.8706 H 0 0 0 0 0 0 3.9558 10.5094 0.2864 H 0 0 0 0 0 0 1.3964 9.6266 2.1330 H 0 0 0 0 0 0 2.8469 8.9243 2.8233 H 0 0 0 0 0 0 1.5549 6.4725 -2.1412 H 0 0 0 0 0 0 3.2086 6.5205 -1.4923 H 0 0 0 0 0 0 2.3954 4.9689 -1.7009 H 0 0 0 0 0 0 1.0548 2.5456 1.6425 H 0 0 0 0 0 0 0.0144 0.6380 0.2389 H 0 0 0 0 0 0 -1.0504 1.5423 -2.0284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 M END > ZINC00527238 > -3.46714 > 9.65281e-05 > 1 > ZINC00527238-129 $$$$ ZINC00529094 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.9970 -3.3807 -2.0992 C 0 0 0 0 0 0 1.8165 -3.2995 -0.6584 N 0 0 0 0 0 0 1.5744 -2.2192 0.1195 C 0 0 0 0 0 0 1.5089 -2.5276 1.4199 N 0 0 0 0 0 0 1.6832 -3.8885 1.4996 N 0 0 0 0 0 0 1.8546 -4.2990 0.2436 C 0 0 0 0 0 0 2.1192 -5.9771 -0.2348 S 0 0 0 0 0 0 2.0428 -6.7662 1.4130 C 0 0 0 0 0 0 2.2288 -8.2843 1.4111 C 0 0 0 0 0 0 2.1887 -8.8863 2.4807 O 0 0 0 0 0 0 2.4171 -8.8648 0.2127 N 0 0 0 0 0 0 2.6135 -10.2308 -0.1289 C 0 0 0 0 0 0 2.5259 -10.5683 -1.4970 C 0 0 0 0 0 0 2.7192 -11.8971 -1.9219 C 0 0 0 0 0 0 3.0082 -12.9027 -0.9811 C 0 0 0 0 0 0 3.1063 -12.5759 0.3842 C 0 0 0 0 0 0 2.9131 -11.2475 0.8109 C 0 0 0 0 0 0 1.4275 -0.8434 -0.3495 C 0 0 0 0 0 0 2.2207 0.1710 0.2305 C 0 0 0 0 0 0 2.1009 1.5063 -0.2025 C 0 0 0 0 0 0 1.1821 1.8356 -1.2174 C 0 0 0 0 0 0 0.3821 0.8299 -1.7938 C 0 0 0 0 0 0 0.4999 -0.5055 -1.3616 C 0 0 0 0 0 0 -0.2870 -1.4535 -1.9251 F 0 0 0 0 0 0 2.7802 -4.0999 -2.3397 H 0 0 0 0 0 0 1.0645 -3.6988 -2.5660 H 0 0 0 0 0 0 2.2892 -2.4124 -2.5045 H 0 0 0 0 0 0 2.8099 -6.3321 2.0553 H 0 0 0 0 0 0 1.0792 -6.5442 1.8731 H 0 0 0 0 0 0 2.3779 -8.2131 -0.5573 H 0 0 0 0 0 0 2.3044 -9.8110 -2.2348 H 0 0 0 0 0 0 2.6454 -12.1451 -2.9707 H 0 0 0 0 0 0 3.1566 -13.9229 -1.3051 H 0 0 0 0 0 0 3.3319 -13.3440 1.1096 H 0 0 0 0 0 0 3.0065 -11.0359 1.8652 H 0 0 0 0 0 0 2.9207 -0.0806 1.0150 H 0 0 0 0 0 0 2.7108 2.2772 0.2476 H 0 0 0 0 0 0 1.0859 2.8596 -1.5493 H 0 0 0 0 0 0 -0.3294 1.0796 -2.5670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 M END > ZINC00529094 > 2.38679 > 0.000146398 > 1 > ZINC00529094-130 $$$$ ZINC00529804 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 3.2239 -4.9891 -1.5766 C 0 0 0 0 0 0 2.1199 -3.9289 -1.4801 C 0 0 0 0 0 0 2.2248 -3.0784 -0.2023 C 0 0 0 0 0 0 1.2074 -2.0453 -0.1426 N 0 0 0 0 0 0 1.3919 -0.6629 -0.0565 C 0 0 0 0 0 0 0.0720 -0.2079 -0.0107 C 0 0 0 0 0 0 -0.1394 1.1785 0.0761 C 0 0 0 0 0 0 0.9963 2.0170 0.1117 C 0 0 0 0 0 0 0.8298 3.4155 0.1987 C 0 0 0 0 0 0 1.9546 4.2595 0.2353 C 0 0 0 0 0 0 3.2457 3.7043 0.1849 C 0 0 0 0 0 0 3.4108 2.3085 0.0982 C 0 0 0 0 0 0 2.3019 1.4383 0.0599 C 0 0 0 0 0 0 2.5173 0.1028 -0.0239 N 0 0 0 0 0 0 -0.8148 -1.2990 -0.0605 C 0 0 0 0 0 0 -0.1204 -2.4234 -0.1362 N 0 0 0 0 0 0 -2.2250 -1.1562 -0.0378 N 0 0 0 0 0 0 -3.1716 -2.1108 -0.0409 C 0 0 0 0 0 0 -2.9529 -3.3184 0.0176 O 0 0 0 0 0 0 -4.5736 -1.6339 -0.0428 C 0 0 0 0 0 0 -5.7284 -2.3091 0.2586 C 0 0 0 0 0 0 -6.9021 -1.5089 0.1231 C 0 0 0 0 0 0 -6.6301 -0.2304 -0.2904 C 0 0 0 0 0 0 -4.9203 0.0146 -0.5288 S 0 0 0 0 0 0 4.2130 -4.5302 -1.5851 H 0 0 0 0 0 0 3.1803 -5.6797 -0.7339 H 0 0 0 0 0 0 3.1208 -5.5745 -2.4906 H 0 0 0 0 0 0 1.1461 -4.4201 -1.5143 H 0 0 0 0 0 0 2.1649 -3.2779 -2.3539 H 0 0 0 0 0 0 3.2036 -2.6002 -0.1453 H 0 0 0 0 0 0 2.1249 -3.7043 0.6849 H 0 0 0 0 0 0 -1.1382 1.5858 0.1155 H 0 0 0 0 0 0 -0.1591 3.8488 0.2381 H 0 0 0 0 0 0 1.8287 5.3311 0.3020 H 0 0 0 0 0 0 4.1136 4.3467 0.2126 H 0 0 0 0 0 0 4.4071 1.8928 0.0601 H 0 0 0 0 0 0 -2.5811 -0.2173 -0.0386 H 0 0 0 0 0 0 -5.7579 -3.3447 0.5677 H 0 0 0 0 0 0 -7.8895 -1.8987 0.3276 H 0 0 0 0 0 0 -7.3267 0.5753 -0.4770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 16 1 0 0 0 4 5 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 M END > ZINC00529804 > 12.2719 > 0.000132074 > 1 > ZINC00529804-131 $$$$ ZINC00530334 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.2536 -5.0906 -1.0354 C 0 0 0 0 0 0 2.1416 -4.0354 -1.0829 C 0 0 0 0 0 0 2.2335 -3.0247 0.0736 C 0 0 0 0 0 0 1.2090 -1.9997 -0.0065 N 0 0 0 0 0 0 1.3845 -0.6148 -0.0752 C 0 0 0 0 0 0 0.0615 -0.1674 -0.1114 C 0 0 0 0 0 0 -0.1585 1.2181 -0.1930 C 0 0 0 0 0 0 0.9721 2.0636 -0.2257 C 0 0 0 0 0 0 0.7969 3.4614 -0.3065 C 0 0 0 0 0 0 1.9165 4.3125 -0.3393 C 0 0 0 0 0 0 3.2110 3.7651 -0.2916 C 0 0 0 0 0 0 3.3848 2.3700 -0.2116 C 0 0 0 0 0 0 2.2813 1.4928 -0.1773 C 0 0 0 0 0 0 2.5047 0.1582 -0.1011 N 0 0 0 0 0 0 -0.8171 -1.2651 -0.0626 C 0 0 0 0 0 0 -0.1169 -2.3845 0.0227 N 0 0 0 0 0 0 -2.2275 -1.1407 -0.0470 N 0 0 0 0 0 0 -3.1482 -2.0827 -0.3129 C 0 0 0 0 0 0 -2.9104 -3.2102 -0.7387 O 0 0 0 0 0 0 -4.5593 -1.6194 -0.0959 C 0 0 0 0 0 0 -4.9180 -1.0057 1.1280 C 0 0 0 0 0 0 -6.2423 -0.5821 1.3550 C 0 0 0 0 0 0 -7.2204 -0.7721 0.3611 C 0 0 0 0 0 0 -6.8726 -1.3869 -0.8569 C 0 0 0 0 0 0 -5.5499 -1.8125 -1.0885 C 0 0 0 0 0 0 -5.2462 -2.3730 -2.2833 F 0 0 0 0 0 0 4.2395 -4.6292 -1.0995 H 0 0 0 0 0 0 3.2105 -5.6664 -0.1104 H 0 0 0 0 0 0 3.1594 -5.7905 -1.8661 H 0 0 0 0 0 0 1.1715 -4.5348 -1.0584 H 0 0 0 0 0 0 2.1868 -3.5037 -2.0340 H 0 0 0 0 0 0 3.2089 -2.5361 0.0713 H 0 0 0 0 0 0 2.1337 -3.5302 1.0344 H 0 0 0 0 0 0 -1.1597 1.6196 -0.2310 H 0 0 0 0 0 0 -0.1945 3.8892 -0.3446 H 0 0 0 0 0 0 1.7841 5.3836 -0.4018 H 0 0 0 0 0 0 4.0750 4.4130 -0.3171 H 0 0 0 0 0 0 4.3838 1.9603 -0.1766 H 0 0 0 0 0 0 -2.6017 -0.2377 0.1822 H 0 0 0 0 0 0 -4.1828 -0.8783 1.9099 H 0 0 0 0 0 0 -6.5115 -0.1219 2.2956 H 0 0 0 0 0 0 -8.2383 -0.4529 0.5328 H 0 0 0 0 0 0 -7.6195 -1.5355 -1.6228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 16 1 0 0 0 4 5 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 M END > ZINC00530334 > 16.5691 > 9.53514e-05 > 1 > ZINC00530334-132 $$$$ ZINC00530520 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.5934 -9.1028 1.7057 C 0 0 0 0 0 0 0.2499 -7.8304 1.5572 C 0 0 0 0 0 0 1.0279 -7.7868 0.2307 C 0 0 0 0 0 0 1.8610 -6.6038 0.1189 N 0 0 0 0 0 0 3.2485 -6.5429 -0.0366 C 0 0 0 0 0 0 3.4612 -5.1638 -0.1057 C 0 0 0 0 0 0 4.7828 -4.7133 -0.2649 C 0 0 0 0 0 0 5.8052 -5.6844 -0.3411 C 0 0 0 0 0 0 7.1464 -5.2758 -0.5005 C 0 0 0 0 0 0 8.1722 -6.2353 -0.5780 C 0 0 0 0 0 0 7.8562 -7.6032 -0.4963 C 0 0 0 0 0 0 6.5174 -8.0100 -0.3379 C 0 0 0 0 0 0 5.4687 -7.0708 -0.2574 C 0 0 0 0 0 0 4.1977 -7.5161 -0.1054 N 0 0 0 0 0 0 2.2336 -4.4836 -0.0044 C 0 0 0 0 0 0 1.2549 -5.3632 0.1350 N 0 0 0 0 0 0 2.1173 -3.0720 -0.0153 N 0 0 0 0 0 0 1.0068 -2.3276 -0.1387 C 0 0 0 0 0 0 -0.1069 -2.7500 -0.4396 O 0 0 0 0 0 0 1.2443 -0.8486 -0.0146 C 0 0 0 0 0 0 0.5163 0.0484 -0.8281 C 0 0 0 0 0 0 0.7174 1.4390 -0.7175 C 0 0 0 0 0 0 1.6396 1.9449 0.2168 C 0 0 0 0 0 0 2.3558 1.0610 1.0452 C 0 0 0 0 0 0 2.1573 -0.3304 0.9356 C 0 0 0 0 0 0 1.8348 3.2796 0.3234 F 0 0 0 0 0 0 0.0310 -9.9963 1.6782 H 0 0 0 0 0 0 -1.1325 -9.1029 2.6534 H 0 0 0 0 0 0 -1.3299 -9.1821 0.9055 H 0 0 0 0 0 0 0.9495 -7.7601 2.3909 H 0 0 0 0 0 0 -0.4015 -6.9578 1.6290 H 0 0 0 0 0 0 0.3427 -7.8007 -0.6173 H 0 0 0 0 0 0 1.6663 -8.6666 0.1374 H 0 0 0 0 0 0 5.0059 -3.6592 -0.3294 H 0 0 0 0 0 0 7.3969 -4.2268 -0.5649 H 0 0 0 0 0 0 9.2002 -5.9240 -0.7004 H 0 0 0 0 0 0 8.6392 -8.3450 -0.5555 H 0 0 0 0 0 0 6.2861 -9.0635 -0.2769 H 0 0 0 0 0 0 2.9649 -2.5453 0.0933 H 0 0 0 0 0 0 -0.2018 -0.3338 -1.5411 H 0 0 0 0 0 0 0.1613 2.1205 -1.3444 H 0 0 0 0 0 0 3.0501 1.4586 1.7708 H 0 0 0 0 0 0 2.6970 -0.9885 1.6009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 16 1 0 0 0 4 5 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00530520 > 9.37868 > 0.000104946 > 1 > ZINC00530520-133 $$$$ ZINC00534079 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 6.9053 4.2791 -1.7174 C 0 0 0 0 0 0 6.2482 3.6459 -0.4810 C 0 0 0 0 0 0 4.8611 4.0431 -0.3196 N 0 0 0 0 0 0 3.7498 3.2165 -0.1317 C 0 0 0 0 0 0 2.7222 4.1536 -0.0089 C 0 0 0 0 0 0 1.4194 3.6692 0.1935 C 0 0 0 0 0 0 1.2369 2.2703 0.2567 C 0 0 0 0 0 0 -0.0589 1.7522 0.4585 C 0 0 0 0 0 0 -0.2598 0.3632 0.5248 C 0 0 0 0 0 0 0.8349 -0.5075 0.3897 C 0 0 0 0 0 0 2.1344 0.0034 0.1882 C 0 0 0 0 0 0 2.3634 1.4002 0.1177 C 0 0 0 0 0 0 3.6253 1.8630 -0.0767 N 0 0 0 0 0 0 3.2955 -0.9658 0.0469 C 0 0 0 0 0 0 3.2455 5.4557 -0.1096 C 0 0 0 0 0 0 4.5535 5.3893 -0.2985 N 0 0 0 0 0 0 2.4498 6.6259 -0.0486 N 0 0 0 0 0 0 2.8501 7.9016 0.0740 C 0 0 0 0 0 0 3.9938 8.2708 0.3287 O 0 0 0 0 0 0 1.7307 8.9029 0.0125 C 0 0 0 0 0 0 0.6537 8.7430 -0.8926 C 0 0 0 0 0 0 -0.3798 9.7005 -0.9439 C 0 0 0 0 0 0 -0.3422 10.8274 -0.1017 C 0 0 0 0 0 0 0.7335 11.0027 0.7878 C 0 0 0 0 0 0 1.7685 10.0475 0.8401 C 0 0 0 0 0 0 -1.3373 11.7428 -0.1523 F 0 0 0 0 0 0 6.3611 4.0205 -2.6258 H 0 0 0 0 0 0 6.9289 5.3668 -1.6397 H 0 0 0 0 0 0 7.9325 3.9337 -1.8313 H 0 0 0 0 0 0 6.7891 3.9260 0.4231 H 0 0 0 0 0 0 6.2900 2.5582 -0.5517 H 0 0 0 0 0 0 0.5865 4.3475 0.3004 H 0 0 0 0 0 0 -0.9057 2.4148 0.5643 H 0 0 0 0 0 0 -1.2523 -0.0363 0.6798 H 0 0 0 0 0 0 0.6728 -1.5742 0.4421 H 0 0 0 0 0 0 3.7827 -0.8277 -0.9187 H 0 0 0 0 0 0 4.0335 -0.7815 0.8281 H 0 0 0 0 0 0 2.9711 -2.0034 0.1210 H 0 0 0 0 0 0 1.4559 6.5032 -0.1158 H 0 0 0 0 0 0 0.6184 7.9006 -1.5679 H 0 0 0 0 0 0 -1.2012 9.5817 -1.6352 H 0 0 0 0 0 0 0.7649 11.8740 1.4254 H 0 0 0 0 0 0 2.5981 10.1933 1.5188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 16 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00534079 > 3.2165 > 0.000104841 > 1 > ZINC00534079-134 $$$$ ZINC00534523 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.7886 2.9821 7.9641 C 0 0 0 0 0 0 -2.5698 2.5679 6.8682 C 0 0 0 0 0 0 -1.9855 1.8141 5.8317 C 0 0 0 0 0 0 -0.6165 1.4723 5.8859 C 0 0 0 0 0 0 0.1609 1.8857 6.9883 C 0 0 0 0 0 0 -0.4239 2.6401 8.0243 C 0 0 0 0 0 0 0.0145 0.6654 4.7660 C 0 0 0 0 0 0 -0.2627 1.2580 3.4686 N 0 0 0 0 0 0 -0.0114 0.6690 2.2911 C 0 0 0 0 0 0 0.4941 -0.4486 2.2061 O 0 0 0 0 0 0 -0.3795 1.4538 1.0799 C 0 0 0 0 0 0 -0.9234 2.6239 1.2110 N 0 0 0 0 0 0 -1.2673 3.4214 0.1290 N 0 0 0 0 0 0 -1.3574 2.9362 -1.1456 C 0 0 0 0 0 0 -1.6819 3.6053 -2.1242 O 0 0 0 0 0 0 -1.0579 1.4487 -1.3496 C 0 0 0 0 0 0 -0.0865 0.8928 -0.2913 C 0 0 0 0 0 0 -1.6062 4.7795 0.4088 C 0 0 0 0 0 0 -1.0195 5.8516 -0.3061 C 0 0 0 0 0 0 -1.3405 7.1848 0.0166 C 0 0 0 0 0 0 -2.2390 7.4602 1.0641 C 0 0 0 0 0 0 -2.8149 6.4021 1.7915 C 0 0 0 0 0 0 -2.4962 5.0682 1.4694 C 0 0 0 0 0 0 -2.6291 9.0922 1.4606 Cl 0 0 0 0 0 0 -2.2365 3.5594 8.7601 H 0 0 0 0 0 0 -3.6182 2.8256 6.8250 H 0 0 0 0 0 0 -2.5928 1.4922 4.9978 H 0 0 0 0 0 0 1.2091 1.6290 7.0439 H 0 0 0 0 0 0 0.1749 2.9560 8.8665 H 0 0 0 0 0 0 -0.3777 -0.3528 4.8030 H 0 0 0 0 0 0 1.0946 0.5942 4.9046 H 0 0 0 0 0 0 -0.6618 2.1859 3.4572 H 0 0 0 0 0 0 -0.6646 1.2848 -2.3530 H 0 0 0 0 0 0 -2.0090 0.9185 -1.2938 H 0 0 0 0 0 0 -0.1601 -0.1953 -0.2809 H 0 0 0 0 0 0 0.9431 1.1288 -0.5604 H 0 0 0 0 0 0 -0.3248 5.6567 -1.1105 H 0 0 0 0 0 0 -0.8967 7.9974 -0.5393 H 0 0 0 0 0 0 -3.5006 6.6160 2.5980 H 0 0 0 0 0 0 -2.9440 4.2660 2.0372 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00534523 > 22.0534 > 0.000124225 > 1 > ZINC00534523-135 $$$$ ZINC00536617 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.2543 7.4574 1.0680 C 0 0 0 0 0 0 -2.8314 6.3971 1.7921 C 0 0 0 0 0 0 -2.5119 5.0644 1.4663 C 0 0 0 0 0 0 -1.6203 4.7782 0.4065 C 0 0 0 0 0 0 -1.0331 5.8520 -0.3048 C 0 0 0 0 0 0 -1.3541 7.1842 0.0208 C 0 0 0 0 0 0 -1.2791 3.4208 0.1255 N 0 0 0 0 0 0 -1.3671 2.9359 -1.1494 C 0 0 0 0 0 0 -1.6876 3.6034 -2.1304 O 0 0 0 0 0 0 -1.0677 1.4480 -1.3519 C 0 0 0 0 0 0 -0.0940 0.8938 -0.2951 C 0 0 0 0 0 0 -0.3858 1.4555 1.0759 C 0 0 0 0 0 0 -0.9321 2.6240 1.2075 N 0 0 0 0 0 0 -0.0126 0.6741 2.2879 C 0 0 0 0 0 0 0.4834 -0.4479 2.2052 O 0 0 0 0 0 0 -0.2477 1.2718 3.4646 N 0 0 0 0 0 0 0.0390 0.6823 4.7618 C 0 0 0 0 0 0 -0.5979 1.4771 5.8884 C 0 0 0 0 0 0 0.1662 1.8451 7.0165 C 0 0 0 0 0 0 -0.4234 2.5853 8.0607 C 0 0 0 0 0 0 -1.7784 2.9580 7.9841 C 0 0 0 0 0 0 -2.5461 2.5891 6.8638 C 0 0 0 0 0 0 -1.9588 1.8494 5.8182 C 0 0 0 0 0 0 -2.3432 3.6693 8.9873 F 0 0 0 0 0 0 -2.5004 8.4800 1.3164 H 0 0 0 0 0 0 -3.5197 6.6058 2.5982 H 0 0 0 0 0 0 -2.9606 4.2600 2.0303 H 0 0 0 0 0 0 -0.3374 5.6581 -1.1086 H 0 0 0 0 0 0 -0.9082 7.9963 -0.5350 H 0 0 0 0 0 0 -0.6765 1.2829 -2.3560 H 0 0 0 0 0 0 -2.0187 0.9180 -1.2935 H 0 0 0 0 0 0 -0.1661 -0.1944 -0.2839 H 0 0 0 0 0 0 0.9348 1.1313 -0.5660 H 0 0 0 0 0 0 -0.6373 2.2039 3.4476 H 0 0 0 0 0 0 -0.3395 -0.3412 4.7985 H 0 0 0 0 0 0 1.1205 0.6247 4.8961 H 0 0 0 0 0 0 1.2074 1.5647 7.0865 H 0 0 0 0 0 0 0.1602 2.8695 8.9238 H 0 0 0 0 0 0 -3.5867 2.8735 6.8130 H 0 0 0 0 0 0 -2.5585 1.5627 4.9663 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00536617 > 24.5669 > 0.000102173 > 1 > ZINC00536617-136 $$$$ ZINC00536987 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.6101 1.7572 8.1135 C 0 0 0 0 0 0 -2.0628 3.0318 7.7343 C 0 0 0 0 0 0 -2.0226 3.3837 6.3751 C 0 0 0 0 0 0 -1.5704 2.5548 5.4138 N 0 0 0 0 0 0 -1.1327 1.3263 5.7818 C 0 0 0 0 0 0 -1.1356 0.8871 7.1174 C 0 0 0 0 0 0 -0.6244 0.4152 4.6740 C 0 0 0 0 0 0 -0.6874 1.0760 3.3847 N 0 0 0 0 0 0 -0.3286 0.5453 2.2111 C 0 0 0 0 0 0 0.1114 -0.5991 2.1148 O 0 0 0 0 0 0 -0.4947 1.4262 1.0214 C 0 0 0 0 0 0 -0.9347 2.6365 1.1715 N 0 0 0 0 0 0 -1.0951 3.5203 0.1144 N 0 0 0 0 0 0 -1.1123 3.1108 -1.1896 C 0 0 0 0 0 0 -1.2854 3.8550 -2.1526 O 0 0 0 0 0 0 -0.9325 1.6131 -1.4545 C 0 0 0 0 0 0 -0.1225 0.9111 -0.3481 C 0 0 0 0 0 0 -1.3279 4.8896 0.4488 C 0 0 0 0 0 0 -0.6086 5.9395 -0.1722 C 0 0 0 0 0 0 -0.8293 7.2784 0.2063 C 0 0 0 0 0 0 -1.7593 7.5814 1.2179 C 0 0 0 0 0 0 -2.4669 6.5447 1.8539 C 0 0 0 0 0 0 -2.2486 5.2055 1.4756 C 0 0 0 0 0 0 -2.0263 9.2201 1.6835 Cl 0 0 0 0 0 0 -1.6261 1.4526 9.1498 H 0 0 0 0 0 0 -2.4342 3.7298 8.4698 H 0 0 0 0 0 0 -2.3631 4.3558 6.0499 H 0 0 0 0 0 0 -0.7794 -0.0997 7.3755 H 0 0 0 0 0 0 -1.2248 -0.4954 4.6504 H 0 0 0 0 0 0 0.4052 0.1246 4.8873 H 0 0 0 0 0 0 -1.0446 2.0246 3.4332 H 0 0 0 0 0 0 -0.4617 1.4635 -2.4262 H 0 0 0 0 0 0 -1.9294 1.1762 -1.5168 H 0 0 0 0 0 0 -0.2959 -0.1638 -0.4099 H 0 0 0 0 0 0 0.9455 1.0605 -0.5068 H 0 0 0 0 0 0 0.1136 5.7243 -0.9466 H 0 0 0 0 0 0 -0.2835 8.0741 -0.2788 H 0 0 0 0 0 0 -3.1759 6.7779 2.6343 H 0 0 0 0 0 0 -2.7955 4.4201 1.9769 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00536987 > -25.9176 > 0.000105117 > 1 > ZINC00536987-137 $$$$ ZINC00539181 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.3444 4.2345 -0.9485 C 0 0 0 0 0 0 0.8066 3.3551 0.2302 C 0 0 0 0 0 0 -0.3580 3.1437 1.2176 C 0 0 0 0 0 0 1.9212 4.1201 0.9767 C 0 0 0 0 0 0 1.2818 1.9920 -0.3025 C 0 0 0 0 0 0 2.5948 1.5113 -0.1212 C 0 0 0 0 0 0 2.9467 0.2509 -0.6406 C 0 0 0 0 0 0 1.9667 -0.4807 -1.3445 C 0 0 0 0 0 0 0.6872 0.0786 -1.4777 C 0 0 0 0 0 0 0.3502 1.2746 -0.9656 N 0 0 0 0 0 0 4.3413 -0.2757 -0.4678 C 0 0 0 0 0 0 5.2983 0.4912 -0.3706 O 0 0 0 0 0 0 4.4067 -1.6073 -0.3536 N 0 0 0 0 0 0 5.5500 -2.4135 -0.2071 C 0 0 0 0 0 0 5.3873 -3.7326 -0.1183 N 0 0 0 0 0 0 6.5983 -4.4294 0.0184 C 0 0 0 0 0 0 7.6792 -3.5762 0.0283 C 0 0 0 0 0 0 7.2294 -1.8997 -0.1318 S 0 0 0 0 0 0 6.5976 -5.8969 0.1272 C 0 0 0 0 0 0 7.8036 -6.6246 0.0053 C 0 0 0 0 0 0 7.8104 -8.0294 0.1143 C 0 0 0 0 0 0 6.6091 -8.7240 0.3485 C 0 0 0 0 0 0 5.4019 -8.0117 0.4729 C 0 0 0 0 0 0 5.3974 -6.6072 0.3630 C 0 0 0 0 0 0 -0.4878 3.7767 -1.4844 H 0 0 0 0 0 0 0.0132 5.2169 -0.6123 H 0 0 0 0 0 0 1.1509 4.3812 -1.6675 H 0 0 0 0 0 0 -0.0552 2.5092 2.0509 H 0 0 0 0 0 0 -0.7137 4.0884 1.6285 H 0 0 0 0 0 0 -1.2072 2.6597 0.7337 H 0 0 0 0 0 0 2.7724 4.3232 0.3257 H 0 0 0 0 0 0 1.5635 5.0818 1.3452 H 0 0 0 0 0 0 2.2825 3.5602 1.8399 H 0 0 0 0 0 0 3.3473 2.0827 0.4019 H 0 0 0 0 0 0 2.1765 -1.4362 -1.8010 H 0 0 0 0 0 0 -0.0881 -0.4490 -2.0135 H 0 0 0 0 0 0 3.5252 -2.0897 -0.3898 H 0 0 0 0 0 0 8.7222 -3.8309 0.1260 H 0 0 0 0 0 0 8.7352 -6.1123 -0.1799 H 0 0 0 0 0 0 8.7382 -8.5745 0.0169 H 0 0 0 0 0 0 6.6133 -9.8014 0.4323 H 0 0 0 0 0 0 4.4776 -8.5413 0.6533 H 0 0 0 0 0 0 4.4627 -6.0752 0.4639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00539181 > -67.0435 > 6.6132e-05 > 1 > ZINC00539181-138 $$$$ ZINC00540033 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.6853 1.2902 3.5738 C 0 0 0 0 0 0 2.5588 1.8319 4.4367 C 0 0 0 0 0 0 2.8337 2.2042 5.7695 C 0 0 0 0 0 0 1.8126 2.7080 6.5932 C 0 0 0 0 0 0 0.5095 2.8420 6.0853 C 0 0 0 0 0 0 0.2276 2.4730 4.7541 C 0 0 0 0 0 0 1.2523 1.9576 3.9014 C 0 0 0 0 0 0 1.0160 1.5846 2.6172 N 0 0 0 0 0 0 -0.2661 1.7456 2.1924 C 0 0 0 0 0 0 -1.3398 2.2506 2.9284 C 0 0 0 0 0 0 -1.0890 2.6180 4.2630 C 0 0 0 0 0 0 -2.5008 2.2551 2.1216 C 0 0 0 0 0 0 -2.2249 1.7364 0.9374 N 0 0 0 0 0 0 -0.8759 1.4491 0.9709 N 0 0 0 0 0 0 -0.2668 0.8809 -0.2112 C 0 0 0 0 0 0 -3.8132 2.6485 2.4592 N 0 0 0 0 0 0 -4.2155 3.6984 3.1889 C 0 0 0 0 0 0 -3.4588 4.4618 3.7860 O 0 0 0 0 0 0 -5.7269 3.9253 3.2632 C 0 0 0 0 0 0 -6.4012 2.9290 2.4953 O 0 0 0 0 0 0 -7.7766 2.9713 2.4403 C 0 0 0 0 0 0 -8.5735 3.9407 3.1002 C 0 0 0 0 0 0 -9.9774 3.9054 2.9870 C 0 0 0 0 0 0 -10.6006 2.9061 2.2166 C 0 0 0 0 0 0 -9.8170 1.9404 1.5584 C 0 0 0 0 0 0 -8.4139 1.9761 1.6719 C 0 0 0 0 0 0 3.4450 0.2821 3.2351 H 0 0 0 0 0 0 3.8183 1.9208 2.6943 H 0 0 0 0 0 0 4.6305 1.2535 4.1145 H 0 0 0 0 0 0 3.8333 2.1047 6.1665 H 0 0 0 0 0 0 2.0300 2.9926 7.6130 H 0 0 0 0 0 0 -0.2719 3.2331 6.7209 H 0 0 0 0 0 0 -1.8736 2.9877 4.9033 H 0 0 0 0 0 0 -0.7134 -0.0901 -0.4235 H 0 0 0 0 0 0 0.8044 0.7525 -0.0518 H 0 0 0 0 0 0 -0.4219 1.5456 -1.0607 H 0 0 0 0 0 0 -4.5578 2.1924 1.9516 H 0 0 0 0 0 0 -6.0337 3.8797 4.3092 H 0 0 0 0 0 0 -5.9468 4.9226 2.8790 H 0 0 0 0 0 0 -8.1356 4.7238 3.7000 H 0 0 0 0 0 0 -10.5776 4.6480 3.4926 H 0 0 0 0 0 0 -11.6776 2.8805 2.1304 H 0 0 0 0 0 0 -10.2910 1.1717 0.9654 H 0 0 0 0 0 0 -7.8195 1.2315 1.1629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00540033 > -10.3115 > 8.99955e-05 > 1 > ZINC00540033-139 $$$$ ZINC00541108 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.5076 -0.8965 -1.4494 C 0 0 0 0 0 0 3.2640 -1.2081 -0.8385 O 0 0 0 0 0 0 2.3127 -0.2150 -0.7613 C 0 0 0 0 0 0 1.0962 -0.5446 -0.1334 C 0 0 0 0 0 0 0.0665 0.4072 -0.0081 C 0 0 0 0 0 0 0.2388 1.7148 -0.5063 C 0 0 0 0 0 0 1.4525 2.0477 -1.1462 C 0 0 0 0 0 0 2.4824 1.0955 -1.2706 C 0 0 0 0 0 0 -0.7763 2.5934 -0.3858 N 0 0 0 0 0 0 -0.8755 3.9418 -0.1565 C 0 0 0 0 0 0 0.2255 4.6747 -0.1175 N 0 0 0 0 0 0 0.0774 5.9911 0.1226 C 0 0 0 0 0 0 -1.1861 6.5666 0.3250 C 0 0 0 0 0 0 -2.2778 5.6849 0.2543 C 0 0 0 0 0 0 -2.1147 4.3696 0.0178 N 0 0 0 0 0 0 -3.7049 6.1652 0.4446 C 0 0 0 0 0 0 -3.8466 7.6718 0.1567 C 0 0 2 0 0 0 -3.6705 7.8028 -0.9126 H 0 0 0 0 0 0 -2.7698 8.5047 0.8806 C 0 0 0 0 0 0 -1.3504 8.0161 0.5833 C 0 0 0 0 0 0 -0.4202 8.8176 0.5910 O 0 0 0 0 0 0 -5.2526 8.1764 0.4518 C 0 0 0 0 0 0 -5.7387 8.2132 1.7777 C 0 0 0 0 0 0 -7.0408 8.6788 2.0441 C 0 0 0 0 0 0 -7.8652 9.1102 0.9877 C 0 0 0 0 0 0 -7.3865 9.0755 -0.3357 C 0 0 0 0 0 0 -6.0844 8.6101 -0.6033 C 0 0 0 0 0 0 5.1512 -1.7757 -1.4237 H 0 0 0 0 0 0 4.3782 -0.6134 -2.4948 H 0 0 0 0 0 0 5.0231 -0.0952 -0.9182 H 0 0 0 0 0 0 0.9539 -1.5411 0.2575 H 0 0 0 0 0 0 -0.8525 0.1208 0.4816 H 0 0 0 0 0 0 1.6053 3.0381 -1.5491 H 0 0 0 0 0 0 3.3924 1.3995 -1.7633 H 0 0 0 0 0 0 -1.6807 2.1667 -0.2858 H 0 0 0 0 0 0 0.9824 6.5806 0.1520 H 0 0 0 0 0 0 -3.9949 5.9403 1.4711 H 0 0 0 0 0 0 -4.3739 5.5955 -0.2021 H 0 0 0 0 0 0 -2.9177 8.4728 1.9596 H 0 0 0 0 0 0 -2.8468 9.5513 0.5840 H 0 0 0 0 0 0 -5.1188 7.8855 2.5996 H 0 0 0 0 0 0 -7.4081 8.7057 3.0600 H 0 0 0 0 0 0 -8.8641 9.4677 1.1923 H 0 0 0 0 0 0 -8.0190 9.4068 -1.1468 H 0 0 0 0 0 0 -5.7324 8.5899 -1.6249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00541108 > 17_R_22_19_16_18 > -103.988 > 8.66817e-05 > 1 > 17_R_22_19_16_18 > 17_R_22_19_16_18 > ZINC00541108-140 $$$$ ZINC00541109 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.1732 -5.0889 1.3023 C 0 0 0 0 0 0 0.6236 -4.1543 0.5894 O 0 0 0 0 0 0 0.2431 -2.8307 0.6078 C 0 0 0 0 0 0 1.0389 -1.9280 -0.1235 C 0 0 0 0 0 0 0.7257 -0.5561 -0.1625 C 0 0 0 0 0 0 -0.3991 -0.0609 0.5284 C 0 0 0 0 0 0 -1.1945 -0.9598 1.2719 C 0 0 0 0 0 0 -0.8811 -2.3321 1.3100 C 0 0 0 0 0 0 -0.6566 1.2615 0.4842 N 0 0 0 0 0 0 -1.7901 2.0326 0.4487 C 0 0 0 0 0 0 -2.9724 1.4520 0.5741 N 0 0 0 0 0 0 -4.0556 2.2499 0.5233 C 0 0 0 0 0 0 -3.9423 3.6375 0.3493 C 0 0 0 0 0 0 -2.6337 4.1326 0.2206 C 0 0 0 0 0 0 -1.5593 3.3229 0.2724 N 0 0 0 0 0 0 -2.3564 5.6108 0.0168 C 0 0 0 0 0 0 -3.5742 6.3469 -0.5730 C 0 0 1 0 0 0 -3.7075 5.9660 -1.5873 H 0 0 0 0 0 0 -4.8742 6.0207 0.1891 C 0 0 0 0 0 0 -5.1338 4.5161 0.2922 C 0 0 0 0 0 0 -6.2890 4.1034 0.3454 O 0 0 0 0 0 0 -3.3351 7.8469 -0.6777 C 0 0 0 0 0 0 -3.2072 8.6366 0.4867 C 0 0 0 0 0 0 -2.9840 10.0232 0.3835 C 0 0 0 0 0 0 -2.8870 10.6293 -0.8834 C 0 0 0 0 0 0 -3.0135 9.8476 -2.0473 C 0 0 0 0 0 0 -3.2367 8.4608 -1.9453 C 0 0 0 0 0 0 0.2490 -6.0866 1.1826 H 0 0 0 0 0 0 -0.1912 -4.8647 2.3697 H 0 0 0 0 0 0 -1.1946 -5.1154 0.9204 H 0 0 0 0 0 0 1.8999 -2.2956 -0.6617 H 0 0 0 0 0 0 1.3564 0.1073 -0.7355 H 0 0 0 0 0 0 -2.0537 -0.6047 1.8217 H 0 0 0 0 0 0 -1.5219 -2.9790 1.8881 H 0 0 0 0 0 0 0.1453 1.8304 0.2762 H 0 0 0 0 0 0 -5.0160 1.7661 0.6271 H 0 0 0 0 0 0 -2.0831 6.0320 0.9845 H 0 0 0 0 0 0 -1.4907 5.7361 -0.6353 H 0 0 0 0 0 0 -5.7248 6.4872 -0.3090 H 0 0 0 0 0 0 -4.8413 6.4266 1.1997 H 0 0 0 0 0 0 -3.2788 8.1868 1.4663 H 0 0 0 0 0 0 -2.8872 10.6233 1.2769 H 0 0 0 0 0 0 -2.7161 11.6934 -0.9624 H 0 0 0 0 0 0 -2.9394 10.3127 -3.0198 H 0 0 0 0 0 0 -3.3315 7.8753 -2.8486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00541109 > 17_S_22_19_16_18 > -103.984 > 9.97422e-05 > 1 > 17_S_22_19_16_18 > 17_S_22_19_16_18 > ZINC00541109-141 $$$$ ZINC00545046 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -2.5137 2.6577 -0.2089 C 0 0 0 0 0 0 -1.0292 2.4729 -0.1248 C 0 0 0 0 0 0 -0.2957 1.2588 0.0321 C 0 0 0 0 0 0 -0.3953 -0.1550 0.1714 C 0 0 0 0 0 0 0.8456 -0.7508 0.2711 C 0 0 0 0 0 0 2.1581 0.4332 0.2034 S 0 0 0 0 0 0 0.9824 1.6972 0.0444 C 0 0 0 0 0 0 1.0165 3.0753 -0.0926 N 0 0 0 0 0 0 -0.2572 3.5486 -0.2088 N 0 0 0 0 0 0 2.1256 3.9571 -0.1421 C 0 0 0 0 0 0 3.3088 3.6721 0.5756 C 0 0 0 0 0 0 4.4072 4.5528 0.5177 C 0 0 0 0 0 0 4.3298 5.7272 -0.2551 C 0 0 0 0 0 0 3.1513 6.0232 -0.9662 C 0 0 0 0 0 0 2.0531 5.1426 -0.9077 C 0 0 0 0 0 0 1.1842 -2.1799 0.4336 C 0 0 0 0 0 0 0.3006 -3.0069 0.6464 O 0 0 0 0 0 0 2.4650 -2.5293 0.3147 N 0 0 0 0 0 0 2.9800 -3.8794 0.4326 C 0 0 0 0 0 0 4.4906 -3.9038 0.2601 C 0 0 0 0 0 0 5.1941 -5.1189 0.3325 C 0 0 0 0 0 0 6.5895 -5.1023 0.1674 C 0 0 0 0 0 0 7.2254 -3.8713 -0.0635 C 0 0 0 0 0 0 6.4403 -2.7078 -0.1198 C 0 0 0 0 0 0 5.1019 -2.7152 0.0380 N 0 0 0 0 0 0 -2.8699 3.3172 0.5824 H 0 0 0 0 0 0 -2.7983 3.0978 -1.1645 H 0 0 0 0 0 0 -3.0359 1.7063 -0.1106 H 0 0 0 0 0 0 -1.3364 -0.6848 0.1912 H 0 0 0 0 0 0 3.3788 2.7862 1.1874 H 0 0 0 0 0 0 5.3076 4.3294 1.0712 H 0 0 0 0 0 0 5.1713 6.4038 -0.2981 H 0 0 0 0 0 0 3.0860 6.9260 -1.5558 H 0 0 0 0 0 0 1.1505 5.3756 -1.4543 H 0 0 0 0 0 0 3.1859 -1.8428 0.1299 H 0 0 0 0 0 0 2.7205 -4.2883 1.4102 H 0 0 0 0 0 0 2.5183 -4.5159 -0.3236 H 0 0 0 0 0 0 4.6743 -6.0491 0.5112 H 0 0 0 0 0 0 7.1615 -6.0173 0.2168 H 0 0 0 0 0 0 8.2956 -3.8163 -0.1958 H 0 0 0 0 0 0 6.8980 -1.7455 -0.2957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC00545046 > -50.1656 > 7.73715e-05 > 1 > ZINC00545046-142 $$$$ ZINC00546636 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -10.5852 11.0737 -0.0555 C 0 0 0 0 0 0 -10.1333 9.6276 0.0223 C 0 0 0 0 0 0 -8.7596 9.3164 -0.0338 C 0 0 0 0 0 0 -8.3292 7.9777 0.0376 C 0 0 0 0 0 0 -9.2634 6.9247 0.1663 C 0 0 0 0 0 0 -10.6387 7.2466 0.2217 C 0 0 0 0 0 0 -11.0752 8.5836 0.1508 C 0 0 0 0 0 0 -12.7688 8.9175 0.2233 Cl 0 0 0 0 0 0 -8.8228 5.5354 0.2406 C 0 0 0 0 0 0 -9.4975 4.3520 0.3682 C 0 0 0 0 0 0 -8.5148 3.3224 0.3824 C 0 0 0 0 0 0 -7.3059 3.9493 0.2622 C 0 0 0 0 0 0 -7.4829 5.2980 0.1751 O 0 0 0 0 0 0 -5.9671 3.4178 0.2181 C 0 0 0 0 0 0 -4.9319 4.1690 0.1035 N 0 0 0 0 0 0 -3.7176 3.5634 0.0708 N 0 0 0 0 0 0 -2.5473 4.2130 -0.0184 C 0 0 0 0 0 0 -2.4358 5.4382 -0.0204 O 0 0 0 0 0 0 -1.3373 3.3241 -0.0281 C 0 0 0 0 0 0 -1.3612 2.0478 -0.6339 C 0 0 0 0 0 0 -0.1864 1.2775 -0.6189 C 0 0 0 0 0 0 0.9602 1.6917 -0.0509 N 0 0 0 0 0 0 0.9870 2.9142 0.5122 C 0 0 0 0 0 0 -0.1294 3.7624 0.5473 C 0 0 0 0 0 0 -11.2376 11.2196 -0.9167 H 0 0 0 0 0 0 -11.1371 11.3457 0.8445 H 0 0 0 0 0 0 -9.7384 11.7531 -0.1524 H 0 0 0 0 0 0 -8.0255 10.1031 -0.1319 H 0 0 0 0 0 0 -7.2686 7.7690 -0.0078 H 0 0 0 0 0 0 -11.3820 6.4696 0.3197 H 0 0 0 0 0 0 -10.5689 4.2450 0.4422 H 0 0 0 0 0 0 -8.6748 2.2578 0.4698 H 0 0 0 0 0 0 -5.8723 2.3331 0.2883 H 0 0 0 0 0 0 -3.6994 2.5577 0.1254 H 0 0 0 0 0 0 -2.2398 1.6648 -1.1301 H 0 0 0 0 0 0 -0.1673 0.3002 -1.0783 H 0 0 0 0 0 0 1.9256 3.2236 0.9481 H 0 0 0 0 0 0 -0.0623 4.7407 1.0033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00546636 > -23.6386 > 0.000144736 > 1 > ZINC00546636-143 $$$$ ZINC00551078 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.4656 0.0290 -0.5742 C 0 0 0 0 0 0 -0.0413 0.4049 -0.2197 C 0 0 0 0 0 0 0.5767 -0.1606 0.9141 C 0 0 0 0 0 0 1.8993 0.1899 1.2462 C 0 0 0 0 0 0 2.6336 1.1060 0.4653 C 0 0 0 0 0 0 1.9890 1.6681 -0.6761 C 0 0 0 0 0 0 0.6677 1.3249 -1.0175 C 0 0 0 0 0 0 3.0901 2.7763 -1.4908 S 0 0 0 0 0 0 4.2993 2.4060 -0.2580 C 0 0 0 0 0 0 3.9385 1.5299 0.6876 N 0 0 0 0 0 0 5.5737 3.0190 -0.3129 N 0 0 0 0 0 0 6.6197 2.9328 0.5288 C 0 0 0 0 0 0 6.6376 2.2836 1.5735 O 0 0 0 0 0 0 7.8675 3.7276 0.1166 C 0 0 1 0 0 0 8.3949 3.9794 1.0402 H 0 0 0 0 0 0 8.7753 2.8449 -0.7405 C 0 0 0 0 0 0 8.7135 2.8828 -2.1534 C 0 0 0 0 0 0 9.5497 2.0523 -2.9250 C 0 0 0 0 0 0 10.4506 1.1752 -2.2918 C 0 0 0 0 0 0 10.5146 1.1279 -0.8864 C 0 0 0 0 0 0 9.6796 1.9589 -0.1146 C 0 0 0 0 0 0 7.4491 4.9171 -0.5611 O 0 0 0 0 0 0 8.2037 6.0253 -0.5114 C 0 0 0 0 0 0 9.2753 6.1465 0.0763 O 0 0 0 0 0 0 7.5905 7.1787 -1.2882 C 0 0 0 0 0 0 -1.6237 0.0652 -1.6525 H 0 0 0 0 0 0 -1.6984 -0.9817 -0.2369 H 0 0 0 0 0 0 -2.1663 0.7173 -0.1005 H 0 0 0 0 0 0 0.0398 -0.8648 1.5344 H 0 0 0 0 0 0 2.3757 -0.2414 2.1131 H 0 0 0 0 0 0 0.2091 1.7704 -1.8877 H 0 0 0 0 0 0 5.7327 3.6332 -1.0953 H 0 0 0 0 0 0 8.0287 3.5499 -2.6553 H 0 0 0 0 0 0 9.5012 2.0876 -4.0038 H 0 0 0 0 0 0 11.0920 0.5375 -2.8833 H 0 0 0 0 0 0 11.2027 0.4527 -0.3983 H 0 0 0 0 0 0 9.7290 1.9112 0.9645 H 0 0 0 0 0 0 6.5950 7.4049 -0.9075 H 0 0 0 0 0 0 8.2102 8.0699 -1.1890 H 0 0 0 0 0 0 7.5152 6.9250 -2.3451 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00551078 > 14_R_22_12_16_15 > -12.2636 > 8.30999e-05 > 1 > 14_R_22_12_16_15 > 14_R_22_12_16_15 > ZINC00551078-144 $$$$ ZINC00563590 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.1011 -2.1957 1.2661 C 0 0 0 0 0 0 -0.1462 -0.6898 1.2145 C 0 0 0 0 0 0 -0.7896 -0.1836 2.1308 O 0 0 0 0 0 0 0.3241 0.0344 0.1787 N 0 0 0 0 0 0 0.8767 -0.3907 -1.0746 C 0 0 0 0 0 0 0.7417 -1.6070 -1.7774 C 0 0 0 0 0 0 1.3334 -1.7078 -3.0578 C 0 0 0 0 0 0 2.0359 -0.6170 -3.6270 C 0 0 0 0 0 0 2.1656 0.6006 -2.9236 C 0 0 0 0 0 0 1.5688 0.6845 -1.6568 C 0 0 0 0 0 0 1.6406 1.7941 -0.6514 C 0 0 2 0 0 0 0.3484 1.4909 0.0833 C 0 0 2 0 0 0 -0.5115 1.7306 -0.5498 H 0 0 0 0 0 0 0.3334 2.7243 1.3672 S 0 0 0 0 0 0 1.0269 3.7964 0.0676 C 0 0 0 0 0 0 1.5363 3.2040 -0.9578 N 0 0 0 0 0 0 0.9554 5.2968 0.2316 C 0 0 0 0 0 0 2.2614 5.8695 0.8006 C 0 0 0 0 0 0 2.1820 7.3710 0.9984 C 0 0 0 0 0 0 2.5360 8.2428 -0.0523 C 0 0 0 0 0 0 2.4558 9.6373 0.1290 C 0 0 0 0 0 0 2.0206 10.1643 1.3605 C 0 0 0 0 0 0 1.6648 9.2959 2.4107 C 0 0 0 0 0 0 1.7446 7.9013 2.2302 C 0 0 0 0 0 0 2.7892 1.5778 0.1537 O 0 0 0 0 0 0 1.0923 -2.4499 0.8912 H 0 0 0 0 0 0 0.0411 -2.5441 2.2974 H 0 0 0 0 0 0 -0.6569 -2.7265 0.6918 H 0 0 0 0 0 0 0.1830 -2.4425 -1.3852 H 0 0 0 0 0 0 1.2393 -2.6280 -3.6166 H 0 0 0 0 0 0 2.4791 -0.7182 -4.6076 H 0 0 0 0 0 0 2.7103 1.4389 -3.3347 H 0 0 0 0 0 0 0.7353 5.7502 -0.7354 H 0 0 0 0 0 0 0.1212 5.5414 0.8897 H 0 0 0 0 0 0 2.4970 5.3954 1.7549 H 0 0 0 0 0 0 3.0941 5.6387 0.1339 H 0 0 0 0 0 0 2.8686 7.8451 -1.0004 H 0 0 0 0 0 0 2.7281 10.3028 -0.6773 H 0 0 0 0 0 0 1.9594 11.2339 1.4993 H 0 0 0 0 0 0 1.3302 9.6994 3.3553 H 0 0 0 0 0 0 1.4681 7.2414 3.0400 H 0 0 0 0 0 0 3.4604 1.2371 -0.4168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00563590 > 11_S_25_16_12_10 > 12_S_14_4_11_13 > 50.3361 > 9.83139e-05 > 1 > 11_S_25_16_12_10 > 12_S_14_4_11_13 > 11_S_25_16_12_10 > 12_S_14_4_11_13 > ZINC00563590-145 $$$$ ZINC00567874 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -8.5442 -4.8417 -2.3952 C 0 0 0 0 0 0 -8.1206 -3.5001 -2.4195 C 0 0 0 0 0 0 -6.8252 -3.1631 -1.9818 C 0 0 0 0 0 0 -5.9392 -4.1557 -1.5162 C 0 0 0 0 0 0 -6.3739 -5.5050 -1.4950 C 0 0 0 0 0 0 -7.6698 -5.8428 -1.9327 C 0 0 0 0 0 0 -4.6929 -3.7351 -1.1082 O 0 0 0 0 0 0 -3.7725 -4.7174 -0.6333 C 0 0 0 0 0 0 -2.4574 -4.0440 -0.2348 C 0 0 0 0 0 0 -1.5353 -4.7309 0.2002 O 0 0 0 0 0 0 -2.4068 -2.7144 -0.3942 N 0 0 0 0 0 0 -1.3414 -1.8363 -0.1162 C 0 0 0 0 0 0 -1.5160 -0.5345 -0.3547 N 0 0 0 0 0 0 -0.3723 0.2082 -0.0362 C 0 0 0 0 0 0 0.6504 -0.5515 0.4618 C 0 0 0 0 0 0 0.2539 -2.2457 0.5243 S 0 0 0 0 0 0 1.9568 0.0320 0.8820 C 0 0 0 0 0 0 2.2601 1.3566 0.1388 C 0 0 0 0 0 0 1.0290 2.2362 -0.1093 C 0 0 0 0 0 0 -0.2585 1.6520 -0.2260 C 0 0 0 0 0 0 -1.3803 2.4639 -0.4937 C 0 0 0 0 0 0 -1.2237 3.8557 -0.6433 C 0 0 0 0 0 0 0.0535 4.4379 -0.5257 C 0 0 0 0 0 0 1.1775 3.6308 -0.2616 C 0 0 0 0 0 0 -9.5379 -5.1023 -2.7307 H 0 0 0 0 0 0 -8.7882 -2.7282 -2.7737 H 0 0 0 0 0 0 -6.5074 -2.1310 -2.0037 H 0 0 0 0 0 0 -5.7348 -6.3025 -1.1480 H 0 0 0 0 0 0 -7.9934 -6.8734 -1.9134 H 0 0 0 0 0 0 -3.5625 -5.4559 -1.4085 H 0 0 0 0 0 0 -4.1755 -5.2337 0.2393 H 0 0 0 0 0 0 -3.2475 -2.2960 -0.7629 H 0 0 0 0 0 0 1.9040 0.2345 1.9521 H 0 0 0 0 0 0 2.7688 -0.6818 0.7418 H 0 0 0 0 0 0 3.0339 1.9161 0.6655 H 0 0 0 0 0 0 2.6674 1.1193 -0.8448 H 0 0 0 0 0 0 -2.3607 2.0182 -0.5789 H 0 0 0 0 0 0 -2.0845 4.4758 -0.8471 H 0 0 0 0 0 0 0.1716 5.5056 -0.6422 H 0 0 0 0 0 0 2.1539 4.0864 -0.1829 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00567874 > 0.599339 > 0.00012263 > 1 > ZINC00567874-146 $$$$ ZINC00577223 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -3.9337 -4.3289 -2.5434 C 0 0 0 0 0 0 -2.6797 -3.6652 -2.4916 O 0 0 0 0 0 0 -2.4966 -2.6935 -1.5326 C 0 0 0 0 0 0 -3.4888 -2.2911 -0.6048 C 0 0 0 0 0 0 -3.2094 -1.2923 0.3474 C 0 0 0 0 0 0 -1.9431 -0.6785 0.3797 C 0 0 0 0 0 0 -0.9479 -1.0566 -0.5508 C 0 0 0 0 0 0 -1.2331 -2.0720 -1.4888 C 0 0 0 0 0 0 0.4144 -0.4271 -0.5291 C 0 0 0 0 0 0 1.4108 -1.0866 -0.8184 O 0 0 0 0 0 0 0.4100 0.8893 -0.2594 N 0 0 0 0 0 0 1.4987 1.7939 -0.1320 C 0 0 0 0 0 0 2.8438 1.3889 0.0393 C 0 0 0 0 0 0 3.8644 2.3501 0.1760 C 0 0 0 0 0 0 3.5671 3.7296 0.1529 C 0 0 0 0 0 0 2.2224 4.1291 -0.0087 C 0 0 0 0 0 0 1.1988 3.1720 -0.1467 C 0 0 0 0 0 0 4.6411 4.7235 0.2936 C 0 0 0 0 0 0 5.9985 4.5153 0.3651 C 0 0 0 0 0 0 6.5709 5.7675 0.4922 N 0 0 0 0 0 0 7.8318 6.2716 0.6081 C 0 0 0 0 0 0 7.8891 7.6368 0.7113 C 0 0 0 0 0 0 6.2450 8.2459 0.6524 S 0 0 0 0 0 0 5.5131 6.6525 0.4899 C 0 0 0 0 0 0 4.3454 6.0879 0.3749 N 0 0 0 0 0 0 -4.1459 -4.8534 -1.6108 H 0 0 0 0 0 0 -4.7445 -3.6323 -2.7604 H 0 0 0 0 0 0 -3.9147 -5.0709 -3.3415 H 0 0 0 0 0 0 -4.4704 -2.7392 -0.5980 H 0 0 0 0 0 0 -3.9683 -1.0026 1.0597 H 0 0 0 0 0 0 -1.7408 0.0698 1.1327 H 0 0 0 0 0 0 -0.4697 -2.3799 -2.1900 H 0 0 0 0 0 0 -0.5097 1.2879 -0.1724 H 0 0 0 0 0 0 3.1206 0.3460 0.0757 H 0 0 0 0 0 0 4.8818 2.0151 0.3037 H 0 0 0 0 0 0 1.9705 5.1795 -0.0288 H 0 0 0 0 0 0 0.1817 3.5138 -0.2698 H 0 0 0 0 0 0 6.5974 3.6207 0.3353 H 0 0 0 0 0 0 8.6750 5.5972 0.6115 H 0 0 0 0 0 0 8.7334 8.3049 0.8128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC00577223 > 7.67767 > 0.000106218 > 1 > ZINC00577223-147 $$$$ ZINC00577223 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -3.5543 -4.8961 -1.6339 C 0 0 0 0 0 0 -2.3638 -4.1263 -1.7159 O 0 0 0 0 0 0 -2.4172 -2.8024 -1.3404 C 0 0 0 0 0 0 -3.5758 -2.1610 -0.8376 C 0 0 0 0 0 0 -3.5382 -0.7983 -0.4852 C 0 0 0 0 0 0 -2.3451 -0.0635 -0.6211 C 0 0 0 0 0 0 -1.1757 -0.6944 -1.1047 C 0 0 0 0 0 0 -1.2302 -2.0558 -1.4727 C 0 0 0 0 0 0 0.1063 0.0661 -1.2725 C 0 0 0 0 0 0 0.8600 -0.1767 -2.2124 O 0 0 0 0 0 0 0.3574 0.9582 -0.2984 N 0 0 0 0 0 0 1.4611 1.8427 -0.1550 C 0 0 0 0 0 0 2.7186 1.6263 -0.7674 C 0 0 0 0 0 0 3.7736 2.5371 -0.5723 C 0 0 0 0 0 0 3.5964 3.6764 0.2385 C 0 0 0 0 0 0 2.3483 3.8854 0.8657 C 0 0 0 0 0 0 1.2925 2.9720 0.6739 C 0 0 0 0 0 0 4.7045 4.6142 0.4187 C 0 0 0 0 0 0 6.0754 4.3914 0.5077 C 0 0 0 0 0 0 6.7015 5.6390 0.6526 N 0 0 0 0 0 0 7.9411 6.1929 0.7928 C 0 0 0 0 0 0 7.9382 7.5677 0.8907 C 0 0 0 0 0 0 6.2750 8.1392 0.7956 S 0 0 0 0 0 0 5.6546 6.5086 0.6322 C 0 0 0 0 0 0 -3.9139 -4.9660 -0.6065 H 0 0 0 0 0 0 -4.3413 -4.4825 -2.2660 H 0 0 0 0 0 0 -3.3520 -5.9093 -1.9812 H 0 0 0 0 0 0 -4.5086 -2.6913 -0.7208 H 0 0 0 0 0 0 -4.4327 -0.3164 -0.1174 H 0 0 0 0 0 0 -2.3459 0.9866 -0.3678 H 0 0 0 0 0 0 -0.3462 -2.5403 -1.8638 H 0 0 0 0 0 0 -0.3730 1.0261 0.3914 H 0 0 0 0 0 0 2.9011 0.7618 -1.3896 H 0 0 0 0 0 0 4.7174 2.3507 -1.0637 H 0 0 0 0 0 0 2.1883 4.7337 1.5142 H 0 0 0 0 0 0 0.3470 3.1493 1.1670 H 0 0 0 0 0 0 6.6395 3.4669 0.4825 H 0 0 0 0 0 0 8.8240 5.5618 0.8175 H 0 0 0 0 0 0 8.7583 8.2681 1.0058 H 0 0 0 0 0 0 4.4500 5.9741 0.4948 N 0 3 0 0 0 0 3.5537 6.4405 0.4273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 2 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00577223 > 48.9085 > 8.50619e-05 > 1 > ZINC00577223-148 $$$$ ZINC00580793 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 7.7021 4.2720 -0.0462 C 0 0 0 0 0 0 6.5922 3.4486 0.2261 C 0 0 0 0 0 0 5.2865 3.8722 -0.1090 C 0 0 0 0 0 0 5.1066 5.1392 -0.7049 C 0 0 0 0 0 0 6.2165 5.9631 -0.9780 C 0 0 0 0 0 0 7.5147 5.5301 -0.6499 C 0 0 0 0 0 0 5.9612 7.6653 -1.7889 Br 0 0 0 0 0 0 4.2046 3.1115 0.1583 N 0 0 0 0 0 0 3.8910 1.8011 0.0541 C 0 0 0 0 0 0 2.5915 1.3386 0.3403 C 0 0 0 0 0 0 1.5459 2.1844 0.7756 C 0 0 0 0 0 0 0.2594 1.6549 1.0287 C 0 0 0 0 0 0 0.0436 0.2717 0.8661 C 0 0 0 0 0 0 1.0912 -0.5651 0.4424 C 0 0 0 0 0 0 2.3712 -0.0475 0.1728 C 0 0 0 0 0 0 3.3503 -0.8674 -0.2307 N 0 0 0 0 0 0 4.5351 -0.3212 -0.4676 C 0 0 0 0 0 0 4.8544 0.9599 -0.3461 N 0 0 0 0 0 0 -0.8378 2.4390 1.4723 N 0 0 0 0 0 0 -1.0109 3.7726 1.4431 C 0 0 0 0 0 0 -0.1870 4.5732 1.0072 O 0 0 0 0 0 0 -2.3420 4.3012 1.9972 C 0 0 2 0 0 0 -2.6366 5.1611 1.3934 H 0 0 0 0 0 0 -2.2043 4.7266 3.4840 C 0 0 0 0 0 0 -3.0997 3.7740 4.3105 C 0 0 0 0 0 0 -3.8916 3.0331 3.2680 C 0 0 0 0 0 0 -3.4963 3.3254 2.0297 C 0 0 0 0 0 0 8.6961 3.9359 0.2091 H 0 0 0 0 0 0 6.7502 2.4866 0.6925 H 0 0 0 0 0 0 4.1200 5.4919 -0.9664 H 0 0 0 0 0 0 8.3630 6.1646 -0.8611 H 0 0 0 0 0 0 3.3718 3.6628 0.2845 H 0 0 0 0 0 0 1.7416 3.2329 0.9250 H 0 0 0 0 0 0 -0.9266 -0.1615 1.0600 H 0 0 0 0 0 0 0.9281 -1.6237 0.3141 H 0 0 0 0 0 0 5.3208 -0.9874 -0.7920 H 0 0 0 0 0 0 -1.6289 1.9351 1.8413 H 0 0 0 0 0 0 -1.1726 4.7091 3.8416 H 0 0 0 0 0 0 -2.5524 5.7540 3.5988 H 0 0 0 0 0 0 -2.5083 3.0692 4.8964 H 0 0 0 0 0 0 -3.7577 4.3215 4.9867 H 0 0 0 0 0 0 -4.6918 2.3536 3.5269 H 0 0 0 0 0 0 -3.9269 2.9212 1.1243 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00580793 > 22_R_20_27_24_23 > -86.6575 > 7.78463e-05 > 1 > 22_R_20_27_24_23 > 22_R_20_27_24_23 > ZINC00580793-149 $$$$ ZINC00583040 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -4.4825 -1.8683 -1.3897 C 0 0 0 0 0 0 -3.2420 -1.5303 -0.6425 C 0 0 0 0 0 0 -2.2428 -0.7633 -1.1665 N 0 0 0 0 0 0 -1.3738 -0.7400 -0.1565 C 0 0 0 0 0 0 -1.8331 -1.4465 0.8828 N 0 0 0 0 0 0 -1.3649 -1.5981 1.7635 H 0 0 0 0 0 0 -3.0444 -1.9699 0.5950 N 0 0 0 0 0 0 -0.0931 -0.0331 -0.1956 C 0 0 0 0 0 0 0.4104 0.4533 -1.4215 C 0 0 0 0 0 0 1.6432 1.1317 -1.4678 C 0 0 0 0 0 0 2.3861 1.3471 -0.2874 C 0 0 0 0 0 0 1.8983 0.8389 0.9409 C 0 0 0 0 0 0 0.6645 0.1600 0.9807 C 0 0 0 0 0 0 2.7857 1.0081 2.4166 Cl 0 0 0 0 0 0 3.6901 2.0907 -0.3674 C 0 0 0 0 0 0 4.6946 1.4772 -0.7295 O 0 0 0 0 0 0 3.6800 3.4209 -0.0907 N 0 0 0 0 0 0 4.8924 4.2264 -0.2379 C 0 0 0 0 0 0 5.0256 4.9571 -1.5485 C 0 0 0 0 0 0 6.1592 5.5187 -2.0696 C 0 0 0 0 0 0 5.8292 6.1343 -3.3045 C 0 0 0 0 0 0 4.4962 5.9378 -3.5109 C 0 0 0 0 0 0 3.9804 5.2262 -2.4393 N 0 0 0 0 0 0 2.5826 4.8082 -2.3706 C 0 0 0 0 0 0 1.9568 4.9028 -0.9840 C 0 0 0 0 0 0 2.4893 4.1678 0.1002 C 0 0 0 0 0 0 1.8917 4.2526 1.3766 C 0 0 0 0 0 0 0.7422 5.0420 1.5648 C 0 0 0 0 0 0 0.1985 5.7614 0.4843 C 0 0 0 0 0 0 0.8055 5.6947 -0.7846 C 0 0 0 0 0 0 -4.5659 -2.9483 -1.5077 H 0 0 0 0 0 0 -5.3563 -1.5068 -0.8483 H 0 0 0 0 0 0 -4.4712 -1.4098 -2.3784 H 0 0 0 0 0 0 -0.1519 0.3012 -2.3328 H 0 0 0 0 0 0 2.0195 1.4870 -2.4161 H 0 0 0 0 0 0 0.3089 -0.2075 1.9307 H 0 0 0 0 0 0 4.9042 4.9597 0.5693 H 0 0 0 0 0 0 5.7843 3.6199 -0.0705 H 0 0 0 0 0 0 7.1353 5.4902 -1.6063 H 0 0 0 0 0 0 6.4972 6.6619 -3.9703 H 0 0 0 0 0 0 3.8660 6.2434 -4.3341 H 0 0 0 0 0 0 2.5185 3.7814 -2.7285 H 0 0 0 0 0 0 2.0039 5.4106 -3.0717 H 0 0 0 0 0 0 2.3165 3.7273 2.2193 H 0 0 0 0 0 0 0.2833 5.1043 2.5411 H 0 0 0 0 0 0 -0.6821 6.3706 0.6303 H 0 0 0 0 0 0 0.3794 6.2554 -1.6041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC00583040 > 43.6343 > 7.68468e-05 > 1 > ZINC00583040-150 $$$$ ZINC00585863 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.3341 -2.6792 1.3407 C 0 0 0 0 0 0 1.4077 -2.7433 0.2386 C 0 0 0 0 0 0 1.0947 -3.8858 -0.7396 C 0 0 0 0 0 0 1.6099 -1.4133 -0.5399 C 0 0 0 0 0 0 1.4672 -0.2030 0.2817 N 0 0 0 0 0 0 2.4444 0.1683 1.1563 C 0 0 0 0 0 0 3.4500 -0.5100 1.3542 O 0 0 0 0 0 0 2.1757 1.4334 1.8352 C 0 0 0 0 0 0 1.0365 2.1303 1.6219 C 0 0 0 0 0 0 0.0480 1.6027 0.6962 C 0 0 0 0 0 0 0.2874 0.4932 0.0781 N 0 0 0 0 0 0 -1.2472 2.2565 0.4470 C 0 0 0 0 0 0 -1.9410 3.0417 1.3278 C 0 0 0 0 0 0 -1.8152 3.5107 2.6684 C 0 0 0 0 0 0 -2.7960 4.3191 3.2002 C 0 0 0 0 0 0 -3.9295 4.6787 2.4301 C 0 0 0 0 0 0 -4.0701 4.2176 1.1404 C 0 0 0 0 0 0 -3.1027 3.4205 0.6133 N 0 0 0 0 0 0 -3.1349 2.8864 -0.6535 N 0 0 0 0 0 0 -2.0152 2.1996 -0.7503 C 0 0 0 0 0 0 -1.7099 1.5292 -2.0201 C 0 0 0 0 0 0 -0.4978 1.7849 -2.6976 C 0 0 0 0 0 0 -0.2048 1.1279 -3.9089 C 0 0 0 0 0 0 -1.1280 0.2159 -4.4557 C 0 0 0 0 0 0 -2.3447 -0.0352 -3.7924 C 0 0 0 0 0 0 -2.6342 0.6218 -2.5800 C 0 0 0 0 0 0 2.6342 -3.1104 0.8323 O 0 0 0 0 0 0 -0.6292 -2.3758 0.9299 H 0 0 0 0 0 0 0.1993 -3.6509 1.8168 H 0 0 0 0 0 0 0.5942 -1.9721 2.1282 H 0 0 0 0 0 0 1.8690 -3.9799 -1.5019 H 0 0 0 0 0 0 1.0264 -4.8445 -0.2240 H 0 0 0 0 0 0 0.1461 -3.7200 -1.2510 H 0 0 0 0 0 0 0.8743 -1.3647 -1.3457 H 0 0 0 0 0 0 2.5758 -1.4073 -1.0494 H 0 0 0 0 0 0 2.9247 1.8219 2.5084 H 0 0 0 0 0 0 0.8863 3.0811 2.1064 H 0 0 0 0 0 0 -0.9614 3.2183 3.2682 H 0 0 0 0 0 0 -2.6998 4.6774 4.2224 H 0 0 0 0 0 0 -4.6994 5.3151 2.8584 H 0 0 0 0 0 0 -4.9143 4.4449 0.4987 H 0 0 0 0 0 0 0.2125 2.4830 -2.2796 H 0 0 0 0 0 0 0.7275 1.3249 -4.4182 H 0 0 0 0 0 0 -0.9054 -0.2872 -5.3857 H 0 0 0 0 0 0 -3.0572 -0.7299 -4.2131 H 0 0 0 0 0 0 -3.5682 0.4323 -2.0710 H 0 0 0 0 0 0 3.0504 -2.3184 1.1721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00585863 > 22.6915 > 7.30573e-05 > 1 > ZINC00585863-151 $$$$ ZINC00587186 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.2948 5.8241 -4.4479 C 0 0 0 0 0 0 -1.3618 4.6239 -3.5187 C 0 0 0 0 0 0 -2.4255 4.0581 -3.2692 O 0 0 0 0 0 0 -0.1555 4.2691 -3.0474 O 0 0 0 0 0 0 -0.0297 3.2149 -2.0874 C 0 0 1 0 0 0 -0.6539 2.3855 -2.4264 H 0 0 0 0 0 0 1.4291 2.7096 -2.0550 C 0 0 2 0 0 0 1.5950 2.2224 -3.0160 H 0 0 0 0 0 0 1.7416 1.3925 -0.8248 S 0 0 0 0 0 0 0.1612 0.6931 -0.4073 C 0 0 0 0 0 0 -0.9500 1.3534 -0.0038 C 0 0 0 0 0 0 -0.9877 2.7425 0.1561 N 0 0 0 0 0 0 -0.5338 3.6675 -0.6988 C 0 0 0 0 0 0 -0.5729 4.8584 -0.3941 O 0 0 0 0 0 0 -2.1467 0.6229 0.4518 C 0 0 0 0 0 0 -3.4287 1.1036 0.1044 C 0 0 0 0 0 0 -4.5818 0.4112 0.5223 C 0 0 0 0 0 0 -4.4598 -0.7651 1.2868 C 0 0 0 0 0 0 -3.1839 -1.2507 1.6320 C 0 0 0 0 0 0 -2.0289 -0.5608 1.2141 C 0 0 0 0 0 0 2.4884 3.8064 -1.9286 C 0 0 0 0 0 0 3.2011 4.2282 -3.0716 C 0 0 0 0 0 0 4.1793 5.2373 -2.9763 C 0 0 0 0 0 0 4.4639 5.8456 -1.7291 C 0 0 0 0 0 0 3.7507 5.4215 -0.5916 C 0 0 0 0 0 0 2.7732 4.4130 -0.6853 C 0 0 0 0 0 0 5.4021 6.8374 -1.5441 O 0 0 0 0 0 0 6.1217 7.2983 -2.6778 C 0 0 0 0 0 0 -0.7034 5.5860 -5.3312 H 0 0 0 0 0 0 -2.2964 6.1140 -4.7644 H 0 0 0 0 0 0 -0.8346 6.6681 -3.9344 H 0 0 0 0 0 0 0.1497 -0.3874 -0.4410 H 0 0 0 0 0 0 -1.4629 3.0926 0.9736 H 0 0 0 0 0 0 -3.5358 1.9989 -0.4925 H 0 0 0 0 0 0 -5.5604 0.7817 0.2526 H 0 0 0 0 0 0 -5.3453 -1.2956 1.6069 H 0 0 0 0 0 0 -3.0909 -2.1529 2.2194 H 0 0 0 0 0 0 -1.0571 -0.9403 1.4946 H 0 0 0 0 0 0 2.9982 3.7832 -4.0347 H 0 0 0 0 0 0 4.6973 5.5283 -3.8768 H 0 0 0 0 0 0 3.9554 5.8796 0.3650 H 0 0 0 0 0 0 2.2413 4.1149 0.2066 H 0 0 0 0 0 0 6.8131 8.0826 -2.3701 H 0 0 0 0 0 0 6.7104 6.4982 -3.1283 H 0 0 0 0 0 0 5.4536 7.7235 -3.4280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00587186 > 5_R_4_7_13_6 > 7_R_9_5_21_8 > 6.75991 > 9.80605e-05 > 1 > 5_R_4_7_13_6 > 7_R_9_5_21_8 > 5_R_4_7_13_6 > 7_R_9_5_21_8 > ZINC00587186-152 $$$$ ZINC00587676 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.4340 9.0587 5.4998 C 0 0 0 0 0 0 -0.0865 7.5666 5.4430 C 0 0 2 0 0 0 0.8726 7.4192 5.9425 H 0 0 0 0 0 0 0.0163 7.0536 4.0162 C 0 0 0 0 0 0 1.2450 6.5613 3.5283 C 0 0 0 0 0 0 1.3455 6.0835 2.2076 C 0 0 0 0 0 0 0.2168 6.0924 1.3631 C 0 0 0 0 0 0 -1.0133 6.5833 1.8469 C 0 0 0 0 0 0 -1.1129 7.0615 3.1678 C 0 0 0 0 0 0 0.3301 5.5610 -0.0537 C 0 0 0 0 0 0 0.2915 4.0409 -0.1164 C 0 0 0 0 0 0 -0.8446 3.3318 0.0307 C 0 0 0 0 0 0 -0.9575 1.9392 -0.0166 N 0 0 0 0 0 0 0.1752 1.2044 -0.2332 C 0 0 0 0 0 0 1.4345 1.8323 -0.4051 C 0 0 0 0 0 0 1.5563 3.3113 -0.3528 C 0 0 0 0 0 0 2.6394 3.8827 -0.4962 O 0 0 0 0 0 0 2.5711 1.0293 -0.6194 C 0 0 0 0 0 0 2.4205 -0.3672 -0.6552 C 0 0 0 0 0 0 1.1371 -0.9029 -0.4728 C 0 0 0 0 0 0 0.0462 -0.1421 -0.2693 N 0 0 0 0 0 0 -2.1778 1.4278 0.2745 C 0 0 0 0 0 0 -2.9152 0.7294 -0.7075 C 0 0 0 0 0 0 -4.1873 0.2060 -0.4040 C 0 0 0 0 0 0 -4.7311 0.3785 0.8822 C 0 0 0 0 0 0 -4.0037 1.0733 1.8662 C 0 0 0 0 0 0 -2.7312 1.5966 1.5642 C 0 0 0 0 0 0 -5.9538 -0.1226 1.1727 F 0 0 0 0 0 0 -1.0498 6.8510 6.1806 O 0 0 0 0 0 0 -1.4024 9.2715 5.0472 H 0 0 0 0 0 0 -0.4636 9.4131 6.5306 H 0 0 0 0 0 0 0.3150 9.6493 4.9713 H 0 0 0 0 0 0 2.1169 6.5443 4.1662 H 0 0 0 0 0 0 2.2916 5.7056 1.8449 H 0 0 0 0 0 0 -1.8855 6.5941 1.2092 H 0 0 0 0 0 0 -2.0597 7.4391 3.5242 H 0 0 0 0 0 0 1.2351 5.9575 -0.5163 H 0 0 0 0 0 0 -0.4943 5.9503 -0.6517 H 0 0 0 0 0 0 -1.7801 3.8470 0.1998 H 0 0 0 0 0 0 3.5481 1.4716 -0.7534 H 0 0 0 0 0 0 3.2702 -1.0146 -0.8161 H 0 0 0 0 0 0 0.9807 -1.9714 -0.4922 H 0 0 0 0 0 0 -2.4994 0.5874 -1.6941 H 0 0 0 0 0 0 -4.7469 -0.3312 -1.1549 H 0 0 0 0 0 0 -4.4237 1.2006 2.8526 H 0 0 0 0 0 0 -2.1769 2.1244 2.3267 H 0 0 0 0 0 0 -1.8338 6.7914 5.6583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 2 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC00587676 > 2_R_29_4_1_3 > -27.9622 > 0.000111641 > 1 > 2_R_29_4_1_3 > 2_R_29_4_1_3 > ZINC00587676-153 $$$$ ZINC00591295 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.8687 -2.8041 1.3471 C 0 0 0 0 0 0 -1.2088 -2.9768 -0.0110 C 0 0 0 0 0 0 -1.0867 -4.2766 -0.5468 C 0 0 0 0 0 0 -0.5094 -4.4752 -1.8147 C 0 0 0 0 0 0 -0.0566 -3.3705 -2.5589 C 0 0 0 0 0 0 -0.1693 -2.0693 -2.0345 C 0 0 0 0 0 0 -0.7300 -1.8641 -0.7507 C 0 0 0 0 0 0 -0.8253 -0.6053 -0.2757 N 0 0 0 0 0 0 -0.1711 0.0538 0.6917 C 0 0 0 0 0 0 -0.2108 1.4660 0.8120 C 0 0 0 0 0 0 -0.8881 2.3943 0.0526 C 0 0 0 0 0 0 -0.5719 3.6608 0.6169 N 0 0 0 0 0 0 0.2548 3.4239 1.6533 C 0 0 0 0 0 0 0.4495 2.1112 1.7444 N 0 0 0 0 0 0 1.2288 1.4278 2.6631 C 0 0 0 0 0 0 1.9782 2.0126 3.7104 C 0 0 0 0 0 0 2.7461 1.2476 4.6072 C 0 0 0 0 0 0 2.8021 -0.1567 4.4807 C 0 0 0 0 0 0 2.0558 -0.7657 3.4557 C 0 0 0 0 0 0 1.2820 -0.0070 2.5546 C 0 0 0 0 0 0 0.5815 -0.6598 1.5737 N 0 0 0 0 0 0 3.5468 -1.0049 5.3480 N 0 0 0 0 0 0 4.5500 -0.6914 6.1865 C 0 0 0 0 0 0 5.0077 0.4375 6.3347 O 0 0 0 0 0 0 5.1435 -1.8481 6.9784 C 0 0 0 0 0 0 0.3795 -0.7319 -2.9864 Cl 0 0 0 0 0 0 -2.4682 -1.8940 1.3776 H 0 0 0 0 0 0 -2.5264 -3.6420 1.5763 H 0 0 0 0 0 0 -1.1100 -2.7396 2.1258 H 0 0 0 0 0 0 -1.4429 -5.1287 0.0137 H 0 0 0 0 0 0 -0.4215 -5.4729 -2.2198 H 0 0 0 0 0 0 0.3776 -3.5167 -3.5365 H 0 0 0 0 0 0 -1.0843 0.0229 -1.0227 H 0 0 0 0 0 0 -1.5376 2.2568 -0.7991 H 0 0 0 0 0 0 0.6770 4.1889 2.2901 H 0 0 0 0 0 0 1.9629 3.0835 3.8339 H 0 0 0 0 0 0 3.2797 1.7695 5.3877 H 0 0 0 0 0 0 2.0688 -1.8386 3.3333 H 0 0 0 0 0 0 3.3313 -1.9888 5.2954 H 0 0 0 0 0 0 5.5826 -2.5872 6.3084 H 0 0 0 0 0 0 5.9283 -1.4877 7.6446 H 0 0 0 0 0 0 4.3791 -2.3309 7.5872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00591295 > 41.913 > 9.00888e-05 > 1 > ZINC00591295-154 $$$$ ZINC00591295 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.2070 -3.4218 1.0270 C 0 0 0 0 0 0 -1.4905 -3.0698 -0.2685 C 0 0 0 0 0 0 -1.2682 -4.0901 -1.2168 C 0 0 0 0 0 0 -0.6046 -3.8091 -2.4235 C 0 0 0 0 0 0 -0.1613 -2.5021 -2.6891 C 0 0 0 0 0 0 -0.3762 -1.4719 -1.7543 C 0 0 0 0 0 0 -1.0423 -1.7491 -0.5290 C 0 0 0 0 0 0 -1.2747 -0.8003 0.4056 N 0 0 0 0 0 0 -0.3978 -0.0835 1.1187 C 0 0 0 0 0 0 -0.2294 1.3049 0.8795 C 0 0 0 0 0 0 -0.7444 2.2599 0.0311 C 0 0 0 0 0 0 0.7648 3.2600 1.3392 C 0 0 0 0 0 0 0.6886 1.9699 1.6771 N 0 0 0 0 0 0 1.4118 1.3010 2.6841 C 0 0 0 0 0 0 2.3450 1.9596 3.4989 C 0 0 0 0 0 0 3.0414 1.2381 4.4846 C 0 0 0 0 0 0 2.8307 -0.1412 4.6667 C 0 0 0 0 0 0 1.8745 -0.7731 3.8561 C 0 0 0 0 0 0 1.1574 -0.0817 2.8566 C 0 0 0 0 0 0 0.2556 -0.7447 2.0930 N 0 0 0 0 0 0 3.5090 -0.9182 5.6482 N 0 0 0 0 0 0 4.7017 -0.6804 6.2220 C 0 0 0 0 0 0 5.4152 0.2835 5.9597 O 0 0 0 0 0 0 5.1722 -1.7064 7.2434 C 0 0 0 0 0 0 0.1818 0.1130 -2.1617 Cl 0 0 0 0 0 0 -3.1415 -2.8667 1.1134 H 0 0 0 0 0 0 -2.4495 -4.4842 1.0709 H 0 0 0 0 0 0 -1.5781 -3.1927 1.8882 H 0 0 0 0 0 0 -1.6051 -5.0995 -1.0250 H 0 0 0 0 0 0 -0.4374 -4.5957 -3.1462 H 0 0 0 0 0 0 0.3448 -2.2871 -3.6188 H 0 0 0 0 0 0 -1.8696 -1.2689 1.0720 H 0 0 0 0 0 0 -1.4830 2.1530 -0.7537 H 0 0 0 0 0 0 1.4006 4.0144 1.7774 H 0 0 0 0 0 0 2.5603 3.0118 3.4050 H 0 0 0 0 0 0 3.7463 1.7770 5.1023 H 0 0 0 0 0 0 1.6851 -1.8295 3.9818 H 0 0 0 0 0 0 3.0800 -1.7936 5.9065 H 0 0 0 0 0 0 5.3076 -2.6815 6.7755 H 0 0 0 0 0 0 6.1279 -1.4028 7.6724 H 0 0 0 0 0 0 4.4526 -1.8003 8.0567 H 0 0 0 0 0 0 -0.1054 3.4420 0.3354 N 0 3 0 0 0 0 -0.2649 4.3231 -0.1422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 20 2 0 0 0 9 10 1 0 0 0 10 13 1 0 0 0 10 11 2 0 0 0 11 33 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 42 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC00591295 > 39.9001 > 9.11638e-05 > 1 > ZINC00591295-155 $$$$ ZINC00592546 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 1.0167 0.8165 -5.2097 C 0 0 0 0 0 0 -0.3042 1.5089 -4.8704 C 0 0 0 0 0 0 -1.0423 1.2433 -3.6799 C 0 0 0 0 0 0 -2.1954 1.8938 -3.3938 N 0 0 0 0 0 0 -2.6583 2.8010 -4.2720 C 0 0 0 0 0 0 -3.8607 3.4892 -4.0049 C 0 0 0 0 0 0 -4.3699 4.4430 -4.9081 C 0 0 0 0 0 0 -3.6775 4.7234 -6.1004 C 0 0 0 0 0 0 -2.4761 4.0479 -6.3858 C 0 0 0 0 0 0 -1.9672 3.0911 -5.4775 C 0 0 0 0 0 0 -0.7905 2.4383 -5.7638 N 0 3 0 0 0 0 -0.1526 2.6956 -6.8570 O 0 5 0 0 0 0 -0.6070 0.2128 -2.6626 C 0 0 0 0 0 0 0.1510 -0.7176 -2.9277 O 0 0 0 0 0 0 -1.0987 0.4010 -1.4361 N 0 0 0 0 0 0 -0.8341 -0.4450 -0.2852 C 0 0 0 0 0 0 -1.5599 0.0302 0.9324 C 0 0 0 0 0 0 -1.6058 -0.4560 2.2129 C 0 0 0 0 0 0 -2.4621 0.3909 2.9820 C 0 0 0 0 0 0 -2.9381 0.4748 4.3107 C 0 0 0 0 0 0 -3.8143 1.5138 4.6980 C 0 0 0 0 0 0 -4.2300 2.4873 3.7638 C 0 0 0 0 0 0 -3.7702 2.4264 2.4330 C 0 0 0 0 0 0 -2.9003 1.3858 2.0687 C 0 0 0 0 0 0 -2.3443 1.1572 0.8206 O 0 0 0 0 0 0 -0.6878 -1.9939 2.8568 Br 0 0 0 0 0 0 0.8321 -0.2190 -5.4947 H 0 0 0 0 0 0 1.5574 1.2905 -6.0279 H 0 0 0 0 0 0 1.6885 0.8259 -4.3520 H 0 0 0 0 0 0 -4.4013 3.2800 -3.0936 H 0 0 0 0 0 0 -5.2933 4.9584 -4.6853 H 0 0 0 0 0 0 -4.0645 5.4539 -6.7969 H 0 0 0 0 0 0 -1.9448 4.2637 -7.3018 H 0 0 0 0 0 0 -1.7439 1.1716 -1.3221 H 0 0 0 0 0 0 -1.1308 -1.4703 -0.5125 H 0 0 0 0 0 0 0.2391 -0.4659 -0.0890 H 0 0 0 0 0 0 -2.6208 -0.2693 5.0268 H 0 0 0 0 0 0 -4.1698 1.5644 5.7189 H 0 0 0 0 0 0 -4.9009 3.2788 4.0705 H 0 0 0 0 0 0 -4.0757 3.1608 1.7033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M CHG 2 11 1 12 -1 M END > ZINC00592546 > 15.5233 > 0.000139967 > 1 > ZINC00592546-156 $$$$ ZINC00592547 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.7254 11.3366 2.3589 C 0 0 0 0 0 0 -2.4620 10.6771 2.9138 C 0 0 0 0 0 0 -2.1503 9.2997 2.7196 C 0 0 0 0 0 0 -1.0088 8.7501 3.1992 N 0 0 0 0 0 0 -0.1610 9.5298 3.8932 C 0 0 0 0 0 0 1.0319 8.9840 4.4125 C 0 0 0 0 0 0 1.9371 9.7770 5.1448 C 0 0 0 0 0 0 1.6590 11.1378 5.3694 C 0 0 0 0 0 0 0.4744 11.7019 4.8599 C 0 0 0 0 0 0 -0.4326 10.9037 4.1251 C 0 0 0 0 0 0 -1.5864 11.4650 3.6285 N 0 3 0 0 0 0 -1.8423 12.7146 3.8314 O 0 5 0 0 0 0 -3.0696 8.3509 1.9853 C 0 0 0 0 0 0 -4.2755 8.5500 1.8554 O 0 0 0 0 0 0 -2.4573 7.2798 1.4708 N 0 0 0 0 0 0 -3.0881 6.1711 0.7719 C 0 0 1 0 0 0 -4.1159 6.0637 1.1259 H 0 0 0 0 0 0 -3.1194 6.4597 -0.7359 C 0 0 0 0 0 0 -2.3542 4.9065 1.0790 C 0 0 0 0 0 0 -2.7810 3.6222 1.2973 C 0 0 0 0 0 0 -1.6315 2.8043 1.5223 C 0 0 0 0 0 0 -1.3465 1.4481 1.8025 C 0 0 0 0 0 0 -0.0123 1.0099 1.9612 C 0 0 0 0 0 0 1.0607 1.9197 1.8413 C 0 0 0 0 0 0 0.8040 3.2767 1.5613 C 0 0 0 0 0 0 -0.5289 3.6917 1.4083 C 0 0 0 0 0 0 -0.9806 4.9711 1.1306 O 0 0 0 0 0 0 -4.5887 3.0258 1.2976 Br 0 0 0 0 0 0 -4.5956 11.0135 2.9298 H 0 0 0 0 0 0 -3.6963 12.4250 2.3922 H 0 0 0 0 0 0 -3.8755 11.0656 1.3144 H 0 0 0 0 0 0 1.2542 7.9399 4.2479 H 0 0 0 0 0 0 2.8449 9.3393 5.5352 H 0 0 0 0 0 0 2.3501 11.7501 5.9313 H 0 0 0 0 0 0 0.2613 12.7472 5.0328 H 0 0 0 0 0 0 -1.4747 7.1947 1.6951 H 0 0 0 0 0 0 -2.1140 6.5734 -1.1425 H 0 0 0 0 0 0 -3.6051 5.6453 -1.2746 H 0 0 0 0 0 0 -3.6765 7.3720 -0.9518 H 0 0 0 0 0 0 -2.1665 0.7508 1.8936 H 0 0 0 0 0 0 0.1893 -0.0315 2.1757 H 0 0 0 0 0 0 2.0786 1.5738 1.9636 H 0 0 0 0 0 0 1.6097 3.9883 1.4637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M CHG 2 11 1 12 -1 M END > ZINC00592547 > 16_S_15_19_18_17 > 15.4845 > 0.000138314 > 1 > 16_S_15_19_18_17 > 16_S_15_19_18_17 > ZINC00592547-157 $$$$ ZINC00593639 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 4.2374 9.8015 -0.4268 C 0 0 0 0 0 0 3.3125 8.7261 -0.3732 O 0 0 0 0 0 0 1.9686 9.0088 -0.2286 C 0 0 0 0 0 0 1.4530 10.3261 -0.1693 C 0 0 0 0 0 0 0.0728 10.5502 -0.0274 C 0 0 0 0 0 0 -0.8296 9.4739 0.0530 C 0 0 0 0 0 0 -0.3163 8.1601 0.0006 C 0 0 0 0 0 0 1.0836 7.9029 -0.1375 C 0 0 0 0 0 0 1.4401 6.5544 -0.1775 N 0 0 0 0 0 0 0.3557 5.7881 -0.0279 C 0 0 0 0 0 0 -1.1884 6.6252 0.0961 S 0 0 0 0 0 0 0.4014 4.3724 -0.0468 N 0 0 0 0 0 0 1.4200 3.5613 0.2905 C 0 0 0 0 0 0 2.4468 3.9235 0.8602 O 0 0 0 0 0 0 1.1767 2.0960 0.0698 C 0 0 0 0 0 0 1.6874 1.1456 0.9760 C 0 0 0 0 0 0 1.4605 -0.2215 0.7302 C 0 0 0 0 0 0 0.7456 -0.5883 -0.4221 C 0 0 0 0 0 0 0.2695 0.3091 -1.3066 N 0 0 0 0 0 0 0.4999 1.6162 -1.0702 C 0 0 0 0 0 0 -2.2705 9.7424 0.1942 C 0 0 0 0 0 0 -3.1983 9.2515 -0.7505 C 0 0 0 0 0 0 -4.5750 9.5177 -0.6155 C 0 0 0 0 0 0 -5.0399 10.2844 0.4692 C 0 0 0 0 0 0 -4.1253 10.7841 1.4150 C 0 0 0 0 0 0 -2.7497 10.5149 1.2747 C 0 0 0 0 0 0 5.2466 9.4007 -0.5225 H 0 0 0 0 0 0 4.0555 10.4423 -1.2906 H 0 0 0 0 0 0 4.2072 10.4008 0.4841 H 0 0 0 0 0 0 2.1000 11.1873 -0.2343 H 0 0 0 0 0 0 -0.3018 11.5642 0.0088 H 0 0 0 0 0 0 -0.4590 3.9223 -0.3085 H 0 0 0 0 0 0 2.2402 1.4577 1.8510 H 0 0 0 0 0 0 1.8328 -0.9749 1.4085 H 0 0 0 0 0 0 0.5533 -1.6283 -0.6407 H 0 0 0 0 0 0 0.1144 2.2980 -1.8145 H 0 0 0 0 0 0 -2.8498 8.6661 -1.5890 H 0 0 0 0 0 0 -5.2733 9.1344 -1.3454 H 0 0 0 0 0 0 -6.0955 10.4897 0.5749 H 0 0 0 0 0 0 -4.4781 11.3733 2.2491 H 0 0 0 0 0 0 -2.0550 10.8996 2.0074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00593639 > -2.87008 > 0.00013165 > 1 > ZINC00593639-158 $$$$ ZINC00593640 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -2.1063 -9.2567 0.7391 C 0 0 0 0 0 0 -1.0246 -8.3624 0.2347 C 0 0 0 0 0 0 0.0741 -8.7064 -0.5111 C 0 0 0 0 0 0 0.9122 -7.5942 -0.8198 C 0 0 0 0 0 0 0.4440 -6.4082 -0.3174 C 0 0 0 0 0 0 -1.0423 -6.6512 0.5767 S 0 0 0 0 0 0 1.0235 -5.0494 -0.4038 C 0 0 0 0 0 0 2.1894 -4.9219 -0.7706 O 0 0 0 0 0 0 0.1836 -4.0313 -0.1462 N 0 0 0 0 0 0 0.4349 -2.6380 -0.1037 C 0 0 0 0 0 0 1.6576 -2.1102 0.0073 N 0 0 0 0 0 0 1.5797 -0.7182 0.0404 C 0 0 0 0 0 0 2.6701 0.1843 0.1443 C 0 0 0 0 0 0 2.4257 1.5786 0.1738 C 0 0 0 0 0 0 1.1147 2.0813 0.1023 C 0 0 0 0 0 0 0.0119 1.2127 -0.0049 C 0 0 0 0 0 0 0.2557 -0.1784 -0.0307 C 0 0 0 0 0 0 -0.9113 -1.5023 -0.1235 S 0 0 0 0 0 0 -1.3539 1.7652 -0.0758 C 0 0 0 0 0 0 -1.8418 2.6353 0.9200 C 0 0 0 0 0 0 -3.1486 3.1427 0.8185 C 0 0 0 0 0 0 -3.9310 2.7610 -0.2830 C 0 0 0 0 0 0 -3.4851 1.9339 -1.2455 N 0 0 0 0 0 0 -2.2298 1.4541 -1.1387 C 0 0 0 0 0 0 3.9349 -0.3653 0.2163 O 0 0 0 0 0 0 5.0577 0.5012 0.2715 C 0 0 0 0 0 0 -2.1472 -9.2374 1.8284 H 0 0 0 0 0 0 -3.0782 -8.9413 0.3591 H 0 0 0 0 0 0 -1.9430 -10.2888 0.4279 H 0 0 0 0 0 0 0.3091 -9.7081 -0.8416 H 0 0 0 0 0 0 1.8238 -7.6887 -1.3925 H 0 0 0 0 0 0 -0.7692 -4.3031 0.0288 H 0 0 0 0 0 0 3.2344 2.2886 0.2516 H 0 0 0 0 0 0 0.9622 3.1519 0.1197 H 0 0 0 0 0 0 -1.2185 2.9087 1.7588 H 0 0 0 0 0 0 -3.5462 3.8090 1.5693 H 0 0 0 0 0 0 -4.9400 3.1297 -0.3941 H 0 0 0 0 0 0 -1.9098 0.7978 -1.9349 H 0 0 0 0 0 0 5.9690 -0.0963 0.2994 H 0 0 0 0 0 0 5.1121 1.1420 -0.6095 H 0 0 0 0 0 0 5.0421 1.1183 1.1707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00593640 > 1.51521 > 0.000105799 > 1 > ZINC00593640-159 $$$$ ZINC00595551 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 12.7888 -2.5176 4.1543 C 0 0 0 0 0 0 11.8514 -3.4036 3.5610 O 0 0 0 0 0 0 10.6262 -2.8972 3.1868 C 0 0 0 0 0 0 9.7117 -3.7971 2.6082 C 0 0 0 0 0 0 8.4363 -3.3640 2.1963 C 0 0 0 0 0 0 8.0381 -2.0170 2.3496 C 0 0 0 0 0 0 8.9592 -1.1181 2.9335 C 0 0 0 0 0 0 10.2363 -1.5458 3.3483 C 0 0 0 0 0 0 6.7035 -1.5572 1.9067 C 0 0 0 0 0 0 6.4905 -0.2572 1.4084 C 0 0 0 0 0 0 5.1930 0.1494 1.0481 C 0 0 0 0 0 0 4.1559 -0.7938 1.1674 C 0 0 0 0 0 0 4.4591 -2.0749 1.6545 C 0 0 0 0 0 0 5.6989 -2.4527 2.0133 N 0 0 0 0 0 0 4.9351 1.4896 0.5368 C 0 0 0 0 0 0 5.1817 2.7319 1.0984 C 0 0 0 0 0 0 4.8334 3.7725 0.2180 N 0 0 0 0 0 0 4.3206 3.3385 -0.9235 C 0 0 0 0 0 0 4.2222 1.5999 -1.0528 S 0 0 0 0 0 0 3.8980 4.1757 -1.9323 N 0 0 0 0 0 0 5.7457 3.0823 2.4187 C 0 0 0 0 0 0 6.1689 4.3999 2.7007 C 0 0 0 0 0 0 6.7023 4.6953 3.9651 C 0 0 0 0 0 0 6.7996 3.6635 4.9115 C 0 0 0 0 0 0 6.3558 2.3823 4.5497 C 0 0 0 0 0 0 5.8466 2.0988 3.3378 N 0 0 0 0 0 0 12.4047 -2.0951 5.0837 H 0 0 0 0 0 0 13.6999 -3.0658 4.3936 H 0 0 0 0 0 0 13.0596 -1.7096 3.4734 H 0 0 0 0 0 0 9.9918 -4.8323 2.4801 H 0 0 0 0 0 0 7.7512 -4.0739 1.7557 H 0 0 0 0 0 0 8.6795 -0.0850 3.0786 H 0 0 0 0 0 0 10.8967 -0.8161 3.7903 H 0 0 0 0 0 0 7.3135 0.4351 1.3224 H 0 0 0 0 0 0 3.1406 -0.5431 0.8996 H 0 0 0 0 0 0 3.6827 -2.8183 1.7588 H 0 0 0 0 0 0 3.8516 5.1701 -1.7699 H 0 0 0 0 0 0 3.3891 3.8150 -2.7251 H 0 0 0 0 0 0 6.0843 5.1767 1.9547 H 0 0 0 0 0 0 7.0314 5.6961 4.2040 H 0 0 0 0 0 0 7.2029 3.8473 5.8962 H 0 0 0 0 0 0 6.4145 1.5622 5.2500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC00595551 > -74.1778 > 0.000210466 > 1 > ZINC00595551-160 $$$$ ZINC00595553 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 14.1025 -3.1320 4.5433 C 0 0 0 0 0 0 12.8244 -2.3609 4.2091 C 0 0 0 0 0 0 11.8988 -3.2637 3.6225 O 0 0 0 0 0 0 10.6657 -2.7806 3.2422 C 0 0 0 0 0 0 9.7669 -3.7016 2.6723 C 0 0 0 0 0 0 8.4849 -3.2943 2.2547 C 0 0 0 0 0 0 8.0641 -1.9526 2.3935 C 0 0 0 0 0 0 8.9694 -1.0324 2.9688 C 0 0 0 0 0 0 10.2530 -1.4343 3.3892 C 0 0 0 0 0 0 6.7226 -1.5198 1.9446 C 0 0 0 0 0 0 6.4890 -0.2293 1.4310 C 0 0 0 0 0 0 5.1852 0.1521 1.0658 C 0 0 0 0 0 0 4.1635 -0.8062 1.1955 C 0 0 0 0 0 0 4.4870 -2.0765 1.6975 C 0 0 0 0 0 0 5.7326 -2.4301 2.0610 N 0 0 0 0 0 0 4.9060 1.4817 0.5382 C 0 0 0 0 0 0 5.1250 2.7348 1.0876 C 0 0 0 0 0 0 4.7627 3.7583 0.1929 N 0 0 0 0 0 0 4.2630 3.3017 -0.9456 C 0 0 0 0 0 0 4.2003 1.5603 -1.0564 S 0 0 0 0 0 0 3.8281 4.1191 -1.9654 N 0 0 0 0 0 0 5.6724 3.1111 2.4080 C 0 0 0 0 0 0 6.0468 4.4443 2.6856 C 0 0 0 0 0 0 6.5648 4.7645 3.9504 C 0 0 0 0 0 0 6.6962 3.7412 4.9018 C 0 0 0 0 0 0 6.3002 2.4432 4.5443 C 0 0 0 0 0 0 5.8059 2.1361 3.3320 N 0 0 0 0 0 0 13.8960 -3.9434 5.2415 H 0 0 0 0 0 0 14.5408 -3.5669 3.6449 H 0 0 0 0 0 0 14.8464 -2.4780 4.9980 H 0 0 0 0 0 0 13.0558 -1.5495 3.5173 H 0 0 0 0 0 0 12.4086 -1.9276 5.1202 H 0 0 0 0 0 0 10.0645 -4.7332 2.5554 H 0 0 0 0 0 0 7.8122 -4.0201 1.8210 H 0 0 0 0 0 0 8.6723 -0.0027 3.1028 H 0 0 0 0 0 0 10.9004 -0.6889 3.8241 H 0 0 0 0 0 0 7.3007 0.4753 1.3377 H 0 0 0 0 0 0 3.1444 -0.5748 0.9244 H 0 0 0 0 0 0 3.7226 -2.8311 1.8101 H 0 0 0 0 0 0 3.9431 5.1191 -1.9007 H 0 0 0 0 0 0 3.5292 3.7415 -2.8518 H 0 0 0 0 0 0 5.9359 5.2148 1.9365 H 0 0 0 0 0 0 6.8562 5.7777 4.1860 H 0 0 0 0 0 0 7.0890 3.9438 5.8871 H 0 0 0 0 0 0 6.3861 1.6288 5.2485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC00595553 > -75.8689 > 0.000162083 > 1 > ZINC00595553-161 $$$$ ZINC00599731 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.1820 2.8536 -5.0088 C 0 0 0 0 0 0 1.7211 3.7296 -3.8698 C 0 0 1 0 0 0 0.8575 4.1119 -3.3232 H 0 0 0 0 0 0 2.6238 2.9221 -2.9101 C 0 0 0 0 0 0 3.0440 3.6551 -1.6153 C 0 0 2 0 0 0 3.5992 4.5448 -1.9122 H 0 0 0 0 0 0 3.9765 2.8293 -0.7817 C 0 0 0 0 0 0 5.3348 2.9321 -0.6513 C 0 0 0 0 0 0 5.7766 1.9031 0.2228 C 0 0 0 0 0 0 4.6749 1.1929 0.6012 C 0 0 0 0 0 0 3.5649 1.7550 -0.0057 N 0 0 0 0 0 0 2.2477 1.2779 0.1528 C 0 0 0 0 0 0 1.1412 2.1000 0.1796 C 0 0 0 0 0 0 -0.0606 1.3608 0.4178 C 0 0 0 0 0 0 0.1374 0.0089 0.5328 C 0 0 0 0 0 0 1.8209 -0.4003 0.3818 S 0 0 0 0 0 0 1.1166 3.5890 0.0478 C 0 0 0 0 0 0 0.2966 4.2701 0.6570 O 0 0 0 0 0 0 1.8821 4.1596 -0.8896 N 0 0 0 0 0 0 2.4458 4.7936 -4.4794 O 0 0 0 0 0 0 2.3534 6.0612 -4.0149 C 0 0 0 0 0 0 1.7173 6.3696 -3.0048 O 0 0 0 0 0 0 3.1317 7.0381 -4.8287 C 0 0 0 0 0 0 3.8625 6.6422 -5.9758 C 0 0 0 0 0 0 4.5901 7.5904 -6.7221 C 0 0 0 0 0 0 4.5957 8.9425 -6.3315 C 0 0 0 0 0 0 3.8727 9.3471 -5.1939 C 0 0 0 0 0 0 3.1450 8.3997 -4.4473 C 0 0 0 0 0 0 1.9921 2.4360 -5.6075 H 0 0 0 0 0 0 0.5905 2.0240 -4.6204 H 0 0 0 0 0 0 0.5395 3.4310 -5.6742 H 0 0 0 0 0 0 3.5195 2.6053 -3.4464 H 0 0 0 0 0 0 2.1071 2.0019 -2.6360 H 0 0 0 0 0 0 5.9526 3.6727 -1.1387 H 0 0 0 0 0 0 6.7905 1.7030 0.5386 H 0 0 0 0 0 0 4.5780 0.3378 1.2552 H 0 0 0 0 0 0 -1.0198 1.8543 0.4947 H 0 0 0 0 0 0 -0.5951 -0.7655 0.7112 H 0 0 0 0 0 0 1.7024 5.1471 -1.0105 H 0 0 0 0 0 0 3.8740 5.6105 -6.2970 H 0 0 0 0 0 0 5.1447 7.2796 -7.5958 H 0 0 0 0 0 0 5.1537 9.6692 -6.9043 H 0 0 0 0 0 0 3.8752 10.3849 -4.8929 H 0 0 0 0 0 0 2.5935 8.7251 -3.5758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC00599731 > 2_S_20_4_1_3 > 5_R_19_7_4_6 > 6.70982 > 8.0763e-05 > 1 > 2_S_20_4_1_3 > 5_R_19_7_4_6 > 2_S_20_4_1_3 > 5_R_19_7_4_6 > ZINC00599731-162 $$$$ ZINC00600412 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 -0.8731 3.6727 -0.2609 C 0 0 0 0 0 0 -1.2023 2.2873 -0.3230 C 0 0 0 0 0 0 -0.1179 1.4750 -0.1098 C 0 0 0 0 0 0 1.3299 2.4013 0.1995 S 0 0 0 0 0 0 0.4526 3.8922 0.0085 C 0 0 0 0 0 0 -0.0563 0.0180 -0.0849 C 0 0 0 0 0 0 -0.8364 -0.7218 0.8147 C 0 0 0 0 0 0 -0.8060 -2.0606 0.8646 N 0 0 0 0 0 0 0.0050 -2.6921 0.0189 C 0 0 0 0 0 0 0.7805 -2.0863 -0.8763 N 0 0 0 0 0 0 0.7547 -0.7500 -0.9339 C 0 0 0 0 0 0 1.5244 -0.1631 -1.8624 N 0 0 0 0 0 0 2.4577 -0.8044 -2.7677 C 0 0 0 0 0 0 3.1542 0.1975 -3.6637 C 0 0 0 0 0 0 2.3897 1.0041 -4.5468 C 0 0 0 0 0 0 3.0184 1.9545 -5.3837 C 0 0 0 0 0 0 4.4153 2.0694 -5.3075 C 0 0 0 0 0 0 5.1608 1.2874 -4.4494 C 0 0 0 0 0 0 4.5613 0.3366 -3.6082 C 0 0 0 0 0 0 6.4751 1.6009 -4.5745 O 0 0 0 0 0 0 6.5376 2.6102 -5.5494 C 0 0 0 0 0 0 5.2381 2.8980 -5.9987 O 0 0 0 0 0 0 0.0315 -4.1069 0.0840 N 0 0 0 0 0 0 -0.6957 -4.9244 0.9454 C 0 0 0 0 0 0 -0.3530 -6.2239 0.6520 C 0 0 0 0 0 0 0.5796 -6.2379 -0.3818 N 0 0 0 0 0 0 0.7581 -4.9504 -0.6656 C 0 0 0 0 0 0 -1.6109 4.4478 -0.4131 H 0 0 0 0 0 0 -2.2075 1.9461 -0.5268 H 0 0 0 0 0 0 0.9691 4.8362 0.1121 H 0 0 0 0 0 0 -1.4987 -0.2289 1.5112 H 0 0 0 0 0 0 1.5146 0.8464 -1.8658 H 0 0 0 0 0 0 3.1907 -1.3668 -2.1873 H 0 0 0 0 0 0 1.9224 -1.5270 -3.3856 H 0 0 0 0 0 0 1.3156 0.8909 -4.5815 H 0 0 0 0 0 0 2.4476 2.5728 -6.0602 H 0 0 0 0 0 0 5.1627 -0.2627 -2.9409 H 0 0 0 0 0 0 7.1473 2.2711 -6.3876 H 0 0 0 0 0 0 6.9832 3.5076 -5.1187 H 0 0 0 0 0 0 -1.3766 -4.5077 1.6732 H 0 0 0 0 0 0 -0.7024 -7.1430 1.1011 H 0 0 0 0 0 0 1.4340 -4.6117 -1.4380 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 27 42 1 0 0 0 M END > ZINC00600412 > -95.9159 > 5.25053e-05 > 1 > ZINC00600412-163 $$$$ ZINC00600412 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 -0.8329 3.6544 -0.2824 C 0 0 0 0 0 0 -1.1788 2.2735 -0.3495 C 0 0 0 0 0 0 -0.1067 1.4478 -0.1233 C 0 0 0 0 0 0 1.3485 2.3564 0.2045 S 0 0 0 0 0 0 0.4919 3.8573 0.0034 C 0 0 0 0 0 0 -0.0586 -0.0092 -0.0983 C 0 0 0 0 0 0 -0.8423 -0.7368 0.8076 C 0 0 0 0 0 0 -0.8153 -2.0801 0.8594 N 0 0 0 0 0 0 -0.0086 -2.7041 0.0119 C 0 0 0 0 0 0 0.7690 -2.1179 -0.8899 N 0 0 0 0 0 0 0.7478 -0.7773 -0.9505 C 0 0 0 0 0 0 1.5166 -0.1963 -1.8806 N 0 0 0 0 0 0 2.4540 -0.8207 -2.7929 C 0 0 0 0 0 0 3.1466 0.1954 -3.6740 C 0 0 0 0 0 0 2.3798 1.0158 -4.5429 C 0 0 0 0 0 0 3.0068 1.9793 -5.3660 C 0 0 0 0 0 0 4.4037 2.0934 -5.2911 C 0 0 0 0 0 0 5.1510 1.2986 -4.4471 C 0 0 0 0 0 0 4.5539 0.3347 -3.6194 C 0 0 0 0 0 0 6.4648 1.6140 -4.5696 O 0 0 0 0 0 0 6.5253 2.6420 -5.5260 C 0 0 0 0 0 0 5.2246 2.9328 -5.9705 O 0 0 0 0 0 0 0.0251 -4.1206 0.0713 N 0 0 0 0 0 0 -0.6990 -4.9063 0.9382 C 0 0 0 0 0 0 -0.3799 -6.2140 0.6708 C 0 0 0 0 0 0 0.7722 -4.9141 -0.7119 C 0 0 0 0 0 0 -1.5581 4.4403 -0.4427 H 0 0 0 0 0 0 -2.1870 1.9494 -0.5661 H 0 0 0 0 0 0 1.0168 4.7969 0.1138 H 0 0 0 0 0 0 -1.4987 -0.2370 1.5051 H 0 0 0 0 0 0 1.5047 0.8160 -1.8874 H 0 0 0 0 0 0 3.1919 -1.3842 -2.2203 H 0 0 0 0 0 0 1.9240 -1.5346 -3.4247 H 0 0 0 0 0 0 1.3054 0.9070 -4.5795 H 0 0 0 0 0 0 2.4359 2.6097 -6.0317 H 0 0 0 0 0 0 5.1609 -0.2710 -2.9635 H 0 0 0 0 0 0 7.1375 2.3225 -6.3704 H 0 0 0 0 0 0 6.9670 3.5336 -5.0791 H 0 0 0 0 0 0 -1.3715 -4.4586 1.6623 H 0 0 0 0 0 0 -0.7273 -7.1355 1.1248 H 0 0 0 0 0 0 1.4379 -4.5586 -1.4832 H 0 0 0 0 0 0 0.5310 -6.1841 -0.3534 N 0 3 0 0 0 0 0.9608 -7.0011 -0.7786 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 23 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 42 1 0 0 0 26 41 1 0 0 0 26 42 2 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC00600412 > -83.2692 > 0.000126035 > 1 > ZINC00600412-164 $$$$ ZINC00600412 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 -0.8329 3.6544 -0.2824 C 0 0 0 0 0 0 -1.1788 2.2735 -0.3495 C 0 0 0 0 0 0 -0.1067 1.4478 -0.1233 C 0 0 0 0 0 0 1.3485 2.3564 0.2045 S 0 0 0 0 0 0 0.4919 3.8573 0.0034 C 0 0 0 0 0 0 -0.0586 -0.0092 -0.0983 C 0 0 0 0 0 0 -0.8423 -0.7368 0.8076 C 0 0 0 0 0 0 -0.8153 -2.0801 0.8594 N 0 0 0 0 0 0 -0.0086 -2.7041 0.0119 C 0 0 0 0 0 0 0.7690 -2.1179 -0.8899 N 0 0 0 0 0 0 0.7478 -0.7773 -0.9505 C 0 0 0 0 0 0 1.5166 -0.1963 -1.8806 N 0 0 0 0 0 0 2.4540 -0.8207 -2.7929 C 0 0 0 0 0 0 3.1466 0.1954 -3.6740 C 0 0 0 0 0 0 2.3798 1.0158 -4.5429 C 0 0 0 0 0 0 3.0068 1.9793 -5.3660 C 0 0 0 0 0 0 4.4037 2.0934 -5.2911 C 0 0 0 0 0 0 5.1510 1.2986 -4.4471 C 0 0 0 0 0 0 4.5539 0.3347 -3.6194 C 0 0 0 0 0 0 6.4648 1.6140 -4.5696 O 0 0 0 0 0 0 6.5253 2.6420 -5.5260 C 0 0 0 0 0 0 5.2246 2.9328 -5.9705 O 0 0 0 0 0 0 0.0251 -4.1206 0.0713 N 0 0 0 0 0 0 -0.6990 -4.9063 0.9382 C 0 0 0 0 0 0 -0.3799 -6.2140 0.6708 C 0 0 0 0 0 0 0.7722 -4.9141 -0.7119 C 0 0 0 0 0 0 -1.5581 4.4403 -0.4427 H 0 0 0 0 0 0 -2.1870 1.9494 -0.5661 H 0 0 0 0 0 0 1.0168 4.7969 0.1138 H 0 0 0 0 0 0 -1.4987 -0.2370 1.5051 H 0 0 0 0 0 0 1.5047 0.8160 -1.8874 H 0 0 0 0 0 0 3.1919 -1.3842 -2.2203 H 0 0 0 0 0 0 1.9240 -1.5346 -3.4247 H 0 0 0 0 0 0 1.3054 0.9070 -4.5795 H 0 0 0 0 0 0 2.4359 2.6097 -6.0317 H 0 0 0 0 0 0 5.1609 -0.2710 -2.9635 H 0 0 0 0 0 0 7.1375 2.3225 -6.3704 H 0 0 0 0 0 0 6.9670 3.5336 -5.0791 H 0 0 0 0 0 0 -1.3715 -4.4586 1.6623 H 0 0 0 0 0 0 -0.7273 -7.1355 1.1248 H 0 0 0 0 0 0 1.4379 -4.5586 -1.4832 H 0 0 0 0 0 0 0.5310 -6.1841 -0.3534 N 0 3 0 0 0 0 0.9608 -7.0011 -0.7786 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 23 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 42 1 0 0 0 26 41 1 0 0 0 26 42 2 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC00600412 > -83.2692 > 0.000126035 > 1 > ZINC00600412-165 $$$$ ZINC00604402 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -2.6279 8.0481 3.0198 C 0 0 0 0 0 0 -4.0766 7.7745 2.7821 C 0 0 0 0 0 0 -5.0372 8.6776 3.0281 N 0 0 0 0 0 0 -6.2410 8.0410 2.7403 C 0 0 0 0 0 0 -6.0064 6.7145 2.2952 C 0 0 0 0 0 0 -4.6477 6.6064 2.3306 N 0 0 0 0 0 0 -3.9327 5.4178 1.9689 C 0 0 0 0 0 0 -2.7850 5.4434 1.2032 C 0 0 0 0 0 0 -2.2744 4.1337 0.9806 C 0 0 0 0 0 0 -3.0110 3.1654 1.5553 C 0 0 0 0 0 0 -4.3965 3.7749 2.4011 S 0 0 0 0 0 0 -2.5098 1.7943 1.3455 C 0 0 0 0 0 0 -1.3436 2.0136 0.3338 C 0 0 1 0 0 0 -1.6965 1.6882 -0.6456 H 0 0 0 0 0 0 -1.1105 3.5594 0.2522 C 0 0 0 0 0 0 -0.0732 1.2415 0.7168 C 0 0 0 0 0 0 0.4950 1.5195 1.7703 O 0 0 0 0 0 0 0.3120 0.2842 -0.1469 N 0 0 0 0 0 0 1.4508 -0.5584 -0.1088 C 0 0 0 0 0 0 1.4451 -1.6165 -1.0425 C 0 0 0 0 0 0 2.5368 -2.5019 -1.0933 C 0 0 0 0 0 0 3.6101 -2.3019 -0.2128 C 0 0 0 0 0 0 3.5432 -1.2216 0.6799 C 0 0 0 0 0 0 2.4980 -0.3754 0.7221 N 0 0 0 0 0 0 -7.0918 5.8967 1.9407 C 0 0 0 0 0 0 -8.3780 6.4566 2.0593 C 0 0 0 0 0 0 -8.4989 7.7878 2.5171 C 0 0 0 0 0 0 -7.4566 8.5815 2.8538 N 0 0 0 0 0 0 -2.1398 8.3270 2.0868 H 0 0 0 0 0 0 -2.5154 8.8716 3.7256 H 0 0 0 0 0 0 -2.1353 7.1709 3.4390 H 0 0 0 0 0 0 -2.3143 6.3257 0.7972 H 0 0 0 0 0 0 -3.2863 1.1471 0.9376 H 0 0 0 0 0 0 -2.1720 1.3679 2.2922 H 0 0 0 0 0 0 -0.1758 3.8637 0.7273 H 0 0 0 0 0 0 -1.0786 3.9004 -0.7826 H 0 0 0 0 0 0 -0.2961 0.1382 -0.9324 H 0 0 0 0 0 0 0.6155 -1.7681 -1.7165 H 0 0 0 0 0 0 2.5493 -3.3213 -1.7970 H 0 0 0 0 0 0 4.4677 -2.9584 -0.2172 H 0 0 0 0 0 0 4.3484 -1.0291 1.3735 H 0 0 0 0 0 0 -6.9479 4.8872 1.5892 H 0 0 0 0 0 0 -9.2606 5.8853 1.8058 H 0 0 0 0 0 0 -9.4765 8.2383 2.6155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 28 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 25 2 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 M END > ZINC00604402 > 13_R_16_12_15_14 > -18.1132 > 0.000120508 > 1 > 13_R_16_12_15_14 > 13_R_16_12_15_14 > ZINC00604402-166 $$$$ ZINC00607947 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.8008 1.4647 1.4882 C 0 0 0 0 0 0 0.9434 2.1383 0.5162 N 0 0 0 0 0 0 1.2768 3.3589 0.0292 C 0 0 0 0 0 0 1.6505 4.3744 0.9392 C 0 0 0 0 0 0 1.9920 5.6600 0.4845 C 0 0 0 0 0 0 1.9675 5.9454 -0.8900 C 0 0 0 0 0 0 1.6105 4.9395 -1.8071 C 0 0 0 0 0 0 1.2734 3.6370 -1.3684 C 0 0 0 0 0 0 0.9455 2.6000 -2.3972 C 0 0 0 0 0 0 -0.0691 1.8319 -2.2874 N 0 0 0 0 0 0 -0.9569 1.9582 -1.1467 C 0 0 0 0 0 0 -0.3009 1.4407 0.1634 C 0 0 2 0 0 0 -0.0318 0.3965 -0.0051 H 0 0 0 0 0 0 -1.3022 1.4937 1.3366 C 0 0 0 0 0 0 -2.3954 0.5507 1.1432 N 0 0 0 0 0 0 -3.5412 0.5782 1.8308 C 0 0 0 0 0 0 -3.7476 1.3995 2.7201 O 0 0 0 0 0 0 -4.5278 -0.4754 1.5205 C 0 0 0 0 0 0 -5.5473 -1.0514 2.3297 C 0 0 0 0 0 0 -6.1960 -1.9619 1.5437 C 0 0 0 0 0 0 -5.6623 -1.9821 0.2917 O 0 0 0 0 0 0 -4.6565 -1.0639 0.2898 C 0 0 0 0 0 0 1.8215 2.4395 -3.5908 C 0 0 0 0 0 0 3.2169 2.6446 -3.4871 C 0 0 0 0 0 0 4.0450 2.4907 -4.6167 C 0 0 0 0 0 0 3.4861 2.1247 -5.8562 C 0 0 0 0 0 0 2.0993 1.9074 -5.9656 C 0 0 0 0 0 0 1.2703 2.0610 -4.8368 C 0 0 0 0 0 0 2.3411 6.6230 1.3690 F 0 0 0 0 0 0 1.7021 0.3802 1.4253 H 0 0 0 0 0 0 2.8499 1.7075 1.3125 H 0 0 0 0 0 0 1.5490 1.7696 2.5047 H 0 0 0 0 0 0 1.6617 4.1812 2.0010 H 0 0 0 0 0 0 2.2266 6.9350 -1.2372 H 0 0 0 0 0 0 1.6030 5.1703 -2.8628 H 0 0 0 0 0 0 -1.8561 1.3790 -1.3568 H 0 0 0 0 0 0 -1.3114 2.9851 -1.0294 H 0 0 0 0 0 0 -0.8152 1.2359 2.2776 H 0 0 0 0 0 0 -1.6872 2.5087 1.4555 H 0 0 0 0 0 0 -2.2680 -0.1910 0.4743 H 0 0 0 0 0 0 -5.7707 -0.8186 3.3609 H 0 0 0 0 0 0 -7.0232 -2.6386 1.7049 H 0 0 0 0 0 0 -4.1472 -0.9505 -0.6562 H 0 0 0 0 0 0 3.6613 2.9140 -2.5397 H 0 0 0 0 0 0 5.1104 2.6487 -4.5309 H 0 0 0 0 0 0 4.1217 2.0041 -6.7218 H 0 0 0 0 0 0 1.6697 1.6191 -6.9142 H 0 0 0 0 0 0 0.2070 1.8876 -4.9273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00607947 > 12_S_2_11_14_13 > 32.526 > 5.40708e-05 > 1 > 12_S_2_11_14_13 > 12_S_2_11_14_13 > ZINC00607947-167 $$$$ ZINC00609729 3D Structure written by MMmdl. 41 45 0 0 1 0 999 V2000 12.2884 1.9075 -2.9499 C 0 0 0 0 0 0 11.4834 3.2131 -2.9328 C 0 0 0 0 0 0 10.0582 2.9699 -3.0740 N 0 0 0 0 0 0 9.3858 2.7037 -4.2387 C 0 0 0 0 0 0 9.8567 2.5872 -5.5433 C 0 0 0 0 0 0 8.8914 2.3021 -6.5338 C 0 0 0 0 0 0 7.5238 2.1452 -6.2151 C 0 0 0 0 0 0 7.0534 2.2653 -4.8895 C 0 0 0 0 0 0 8.0177 2.5457 -3.9256 C 0 0 0 0 0 0 7.9540 2.7304 -2.5857 N 0 0 0 0 0 0 9.1630 2.9861 -2.0712 C 0 0 0 0 0 0 9.0575 3.1621 -0.7784 N 0 0 0 0 0 0 7.6723 2.9990 -0.4834 N 0 0 0 0 0 0 7.0310 2.7337 -1.6376 C 0 0 0 0 0 0 5.3114 2.4355 -1.8680 S 0 0 0 0 0 0 4.7436 2.9052 -0.2005 C 0 0 0 0 0 0 3.2546 2.8040 -0.0886 C 0 0 0 0 0 0 2.5395 1.9835 -0.8812 N 0 0 0 0 0 0 2.9504 1.4191 -1.6076 H 0 0 0 0 0 0 1.2113 2.1227 -0.5248 C 0 0 0 0 0 0 0.0086 1.5511 -0.9753 C 0 0 0 0 0 0 -1.2004 1.9382 -0.3621 C 0 0 0 0 0 0 -1.1933 2.8846 0.6852 C 0 0 0 0 0 0 0.0216 3.4521 1.1280 C 0 0 0 0 0 0 1.2432 3.0810 0.5304 C 0 0 0 0 0 0 2.5376 3.4985 0.7925 N 0 0 0 0 0 0 13.3540 2.1078 -2.8357 H 0 0 0 0 0 0 11.9869 1.2498 -2.1338 H 0 0 0 0 0 0 12.1515 1.3647 -3.8854 H 0 0 0 0 0 0 11.8088 3.8762 -3.7352 H 0 0 0 0 0 0 11.6576 3.7471 -1.9968 H 0 0 0 0 0 0 10.9010 2.7058 -5.7924 H 0 0 0 0 0 0 9.2080 2.2021 -7.5623 H 0 0 0 0 0 0 6.8196 1.9287 -7.0060 H 0 0 0 0 0 0 6.0067 2.1464 -4.6522 H 0 0 0 0 0 0 5.0494 3.9295 0.0178 H 0 0 0 0 0 0 5.2003 2.2577 0.5489 H 0 0 0 0 0 0 0.0074 0.8276 -1.7757 H 0 0 0 0 0 0 -2.1371 1.5099 -0.6933 H 0 0 0 0 0 0 -2.1237 3.1777 1.1520 H 0 0 0 0 0 0 0.0340 4.1760 1.9273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC00609729 > 23.2367 > 0.000105081 > 1 > ZINC00609729-168 $$$$ ZINC00609729 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 12.2927 2.0363 -2.7966 C 0 0 0 0 0 0 11.4837 3.3226 -3.0058 C 0 0 0 0 0 0 10.0649 3.0490 -3.1598 N 0 0 0 0 0 0 9.4378 2.6055 -4.2955 C 0 0 0 0 0 0 9.9580 2.3003 -5.5497 C 0 0 0 0 0 0 9.0319 1.8602 -6.5205 C 0 0 0 0 0 0 7.6541 1.7379 -6.2321 C 0 0 0 0 0 0 7.1333 2.0501 -4.9575 C 0 0 0 0 0 0 8.0595 2.4823 -4.0124 C 0 0 0 0 0 0 7.9448 2.8645 -2.7183 N 0 0 0 0 0 0 9.1339 3.2053 -2.2039 C 0 0 0 0 0 0 8.9770 3.5702 -0.9556 N 0 0 0 0 0 0 7.5845 3.4404 -0.6894 N 0 0 0 0 0 0 6.9901 3.0001 -1.8131 C 0 0 0 0 0 0 5.2708 2.6702 -2.0314 S 0 0 0 0 0 0 4.7281 3.1051 -0.3487 C 0 0 0 0 0 0 3.2508 2.9215 -0.2059 C 0 0 0 0 0 0 2.3948 2.4908 -1.1760 N 0 0 0 0 0 0 2.7048 2.2503 -2.1113 H 0 0 0 0 0 0 1.0969 2.4449 -0.6757 C 0 0 0 0 0 0 -0.1081 2.0774 -1.2662 C 0 0 0 0 0 0 -1.2589 2.1512 -0.4511 C 0 0 0 0 0 0 -1.1834 2.5767 0.8922 C 0 0 0 0 0 0 0.0462 2.9472 1.4798 C 0 0 0 0 0 0 1.1731 2.8703 0.6668 C 0 0 0 0 0 0 13.3530 2.2611 -2.6774 H 0 0 0 0 0 0 11.9660 1.5062 -1.9013 H 0 0 0 0 0 0 12.1927 1.3573 -3.6437 H 0 0 0 0 0 0 11.8374 3.8587 -3.8874 H 0 0 0 0 0 0 11.6232 3.9938 -2.1563 H 0 0 0 0 0 0 11.0106 2.3904 -5.7765 H 0 0 0 0 0 0 9.3886 1.6104 -7.5100 H 0 0 0 0 0 0 6.9844 1.3967 -7.0090 H 0 0 0 0 0 0 6.0796 1.9546 -4.7453 H 0 0 0 0 0 0 4.9881 4.1436 -0.1364 H 0 0 0 0 0 0 5.2450 2.4754 0.3776 H 0 0 0 0 0 0 -0.1829 1.7491 -2.2941 H 0 0 0 0 0 0 -2.2230 1.8758 -0.8628 H 0 0 0 0 0 0 -2.0913 2.6188 1.4828 H 0 0 0 0 0 0 0.0849 3.2709 2.5112 H 0 0 0 0 0 0 2.5143 3.1544 0.9182 N 0 3 0 0 0 0 2.9028 3.4841 1.7941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 41 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC00609729 > 53.4705 > 7.54391e-05 > 1 > ZINC00609729-169 $$$$ ZINC00611792 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -12.0111 0.2992 -1.4482 C 0 0 0 0 0 0 -10.5818 0.8467 -1.4208 C 0 0 0 0 0 0 -10.0421 1.0554 -2.5068 O 0 0 0 0 0 0 -9.9805 1.0790 -0.2210 N 0 0 0 0 0 0 -10.6769 0.7460 1.0292 C 0 0 0 0 0 0 -8.6262 1.5388 -0.1165 C 0 0 0 0 0 0 -7.7465 0.9351 0.8129 C 0 0 0 0 0 0 -6.4192 1.3851 0.9443 C 0 0 0 0 0 0 -5.9378 2.4366 0.1329 C 0 0 0 0 0 0 -6.8170 3.0613 -0.7739 C 0 0 0 0 0 0 -8.1465 2.6158 -0.9003 C 0 0 0 0 0 0 -4.6237 2.9638 0.2617 N 0 0 0 0 0 0 -3.4324 2.3085 0.3170 C 0 0 0 0 0 0 -3.1964 0.6610 0.1373 S 0 0 0 0 0 0 -2.4513 3.2340 0.4878 N 0 0 0 0 0 0 -1.0505 3.0244 0.6294 C 0 0 0 0 0 0 -0.5554 2.2326 1.6909 C 0 0 0 0 0 0 0.8293 2.0795 1.8835 C 0 0 0 0 0 0 1.7347 2.7336 1.0292 C 0 0 0 0 0 0 1.2575 3.5431 -0.0212 C 0 0 0 0 0 0 -0.1397 3.6958 -0.2280 C 0 0 0 0 0 0 -0.5877 4.5098 -1.2968 C 0 0 0 0 0 0 0.3353 5.1635 -2.1359 C 0 0 0 0 0 0 1.7169 5.0108 -1.9194 C 0 0 0 0 0 0 2.1768 4.2005 -0.8650 C 0 0 0 0 0 0 -12.7124 1.0282 -1.0437 H 0 0 0 0 0 0 -12.3105 0.0859 -2.4747 H 0 0 0 0 0 0 -12.0880 -0.6293 -0.8832 H 0 0 0 0 0 0 -10.1766 1.1770 1.8969 H 0 0 0 0 0 0 -11.6928 1.1412 1.0478 H 0 0 0 0 0 0 -10.7191 -0.3347 1.1695 H 0 0 0 0 0 0 -8.0754 0.1113 1.4289 H 0 0 0 0 0 0 -5.7727 0.9101 1.6680 H 0 0 0 0 0 0 -6.4780 3.8797 -1.3918 H 0 0 0 0 0 0 -8.7954 3.1076 -1.6109 H 0 0 0 0 0 0 -4.5834 3.9677 0.2256 H 0 0 0 0 0 0 -2.7140 4.2021 0.4217 H 0 0 0 0 0 0 -1.2395 1.7323 2.3614 H 0 0 0 0 0 0 1.1956 1.4609 2.6897 H 0 0 0 0 0 0 2.7967 2.6112 1.1857 H 0 0 0 0 0 0 -1.6402 4.6317 -1.5003 H 0 0 0 0 0 0 -0.0172 5.7774 -2.9522 H 0 0 0 0 0 0 2.4247 5.5097 -2.5656 H 0 0 0 0 0 0 3.2395 4.0842 -0.7089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00611792 > 36.9634 > 5.7487e-05 > 1 > ZINC00611792-170 $$$$ ZINC00612175 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.4152 -3.8626 2.1660 C 0 0 0 0 0 0 0.3586 -2.1926 1.4585 S 0 0 0 0 0 0 -1.3087 -1.8473 0.9408 C 0 0 0 0 0 0 -2.3447 -2.7753 1.1825 C 0 0 0 0 0 0 -3.6595 -2.4942 0.7672 C 0 0 0 0 0 0 -3.9438 -1.2857 0.1066 C 0 0 0 0 0 0 -2.9166 -0.3548 -0.1374 C 0 0 0 0 0 0 -1.5909 -0.6251 0.2827 C 0 0 0 0 0 0 -0.4932 0.2550 0.0718 N 0 0 0 0 0 0 -0.4608 1.5225 -0.3695 C 0 0 0 0 0 0 -1.4466 2.1628 -0.7275 O 0 0 0 0 0 0 0.9267 2.1631 -0.4265 C 0 0 0 0 0 0 0.8677 3.6172 -0.3044 N 0 0 0 0 0 0 0.5565 4.3139 0.8989 C 0 0 0 0 0 0 0.1802 3.8849 2.1889 C 0 0 0 0 0 0 -0.0691 4.8614 3.1880 C 0 0 0 0 0 0 0.0549 6.2499 2.9106 C 0 0 0 0 0 0 0.4322 6.6920 1.6225 C 0 0 0 0 0 0 0.6601 5.6790 0.6913 C 0 0 0 0 0 0 1.0384 5.8420 -0.6225 C 0 0 0 0 0 0 1.2223 7.1527 -1.1028 C 0 0 0 0 0 0 1.0046 8.2349 -0.2103 C 0 0 0 0 0 0 0.6138 8.0085 1.1383 C 0 0 0 0 0 0 1.1869 4.5091 -1.2711 C 0 0 0 0 0 0 1.5692 4.2994 -2.4223 O 0 0 0 0 0 0 -0.2221 -3.9298 3.0479 H 0 0 0 0 0 0 0.0892 -4.6022 1.4343 H 0 0 0 0 0 0 1.4350 -4.1059 2.4648 H 0 0 0 0 0 0 -2.1520 -3.7089 1.6857 H 0 0 0 0 0 0 -4.4503 -3.2067 0.9534 H 0 0 0 0 0 0 -4.9519 -1.0687 -0.2169 H 0 0 0 0 0 0 -3.1759 0.5565 -0.6537 H 0 0 0 0 0 0 0.3915 -0.1459 0.3499 H 0 0 0 0 0 0 1.5548 1.7744 0.3752 H 0 0 0 0 0 0 1.3996 1.8780 -1.3676 H 0 0 0 0 0 0 0.0731 2.8340 2.4147 H 0 0 0 0 0 0 -0.3629 4.5437 4.1779 H 0 0 0 0 0 0 -0.1423 6.9720 3.6893 H 0 0 0 0 0 0 1.5208 7.3209 -2.1278 H 0 0 0 0 0 0 1.1386 9.2477 -0.5619 H 0 0 0 0 0 0 0.4548 8.8492 1.7975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 M END > ZINC00612175 > 32.4229 > 0.000118948 > 1 > ZINC00612175-171 $$$$ ZINC00615522 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.6837 -0.5764 6.7391 C 0 0 0 0 0 0 3.4923 0.4075 5.7529 C 0 0 0 0 0 0 2.3820 0.3368 4.8895 C 0 0 0 0 0 0 1.4437 -0.7200 5.0013 C 0 0 0 0 0 0 1.6510 -1.7112 5.9987 C 0 0 0 0 0 0 2.7650 -1.6346 6.8603 C 0 0 0 0 0 0 0.7451 -2.7809 6.1362 C 0 0 0 0 0 0 -0.3729 -2.8696 5.2898 C 0 0 0 0 0 0 -0.5898 -1.8911 4.3036 C 0 0 0 0 0 0 0.3156 -0.8142 4.1407 C 0 0 0 0 0 0 0.0926 0.2096 3.1753 N 0 0 0 0 0 0 -0.5474 0.1322 1.9969 C 0 0 0 0 0 0 -1.0604 -0.8892 1.5474 O 0 0 0 0 0 0 -0.6121 1.4242 1.1725 C 0 0 1 0 0 0 -0.1813 2.2488 1.7418 H 0 0 0 0 0 0 0.1447 1.2624 -0.1514 C 0 0 0 0 0 0 -0.9204 1.4197 -1.2180 C 0 0 0 0 0 0 -0.6419 1.2584 -2.4045 O 0 0 0 0 0 0 -2.1209 1.7446 -0.6959 N 0 0 0 0 0 0 -2.0568 1.7825 0.7646 C 0 0 0 0 0 0 -3.3385 2.0353 -1.4069 C 0 0 0 0 0 0 -3.3455 2.4155 -2.7750 C 0 0 0 0 0 0 -4.5517 2.7078 -3.4411 C 0 0 0 0 0 0 -5.7744 2.6324 -2.7542 C 0 0 0 0 0 0 -5.7889 2.2672 -1.3979 C 0 0 0 0 0 0 -4.5838 1.9750 -0.7296 C 0 0 0 0 0 0 -6.9331 2.9153 -3.3937 F 0 0 0 0 0 0 4.5367 -0.5230 7.4003 H 0 0 0 0 0 0 4.2023 1.2164 5.6562 H 0 0 0 0 0 0 2.2790 1.1042 4.1392 H 0 0 0 0 0 0 2.9209 -2.3888 7.6181 H 0 0 0 0 0 0 0.9016 -3.5372 6.8917 H 0 0 0 0 0 0 -1.0700 -3.6877 5.3980 H 0 0 0 0 0 0 -1.4688 -1.9822 3.6827 H 0 0 0 0 0 0 0.5381 1.0882 3.3783 H 0 0 0 0 0 0 0.6319 0.2921 -0.2654 H 0 0 0 0 0 0 0.9014 2.0361 -0.2787 H 0 0 0 0 0 0 -2.3237 2.7796 1.1165 H 0 0 0 0 0 0 -2.7741 1.0799 1.1918 H 0 0 0 0 0 0 -2.4330 2.5032 -3.3445 H 0 0 0 0 0 0 -4.5402 2.9930 -4.4825 H 0 0 0 0 0 0 -6.7303 2.2104 -0.8721 H 0 0 0 0 0 0 -4.6492 1.6945 0.3097 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00615522 > 14_S_12_20_16_15 > 16.8784 > 0.000100407 > 1 > 14_S_12_20_16_15 > 14_S_12_20_16_15 > ZINC00615522-172 $$$$ ZINC00615523 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.9761 1.8396 -1.9862 C 0 0 0 0 0 0 0.3599 1.4019 -2.0119 C 0 0 0 0 0 0 1.3715 2.1831 -1.4204 C 0 0 0 0 0 0 1.0612 3.4171 -0.7951 C 0 0 0 0 0 0 -0.2936 3.8460 -0.7712 C 0 0 0 0 0 0 -1.3020 3.0589 -1.3654 C 0 0 0 0 0 0 -0.6428 5.0623 -0.1527 C 0 0 0 0 0 0 0.3499 5.8612 0.4392 C 0 0 0 0 0 0 1.6938 5.4484 0.4161 C 0 0 0 0 0 0 2.0643 4.2229 -0.1898 C 0 0 0 0 0 0 3.4248 3.8064 -0.2603 N 0 0 0 0 0 0 4.4338 4.0783 0.5837 C 0 0 0 0 0 0 4.3280 4.7573 1.6014 O 0 0 0 0 0 0 5.7980 3.4706 0.2324 C 0 0 2 0 0 0 5.7365 2.9691 -0.7342 H 0 0 0 0 0 0 6.2493 2.4805 1.3145 C 0 0 0 0 0 0 7.3918 3.1935 2.0136 C 0 0 0 0 0 0 7.9549 2.6849 2.9812 O 0 0 0 0 0 0 7.6925 4.3653 1.4190 N 0 0 0 0 0 0 6.9133 4.5337 0.1952 C 0 0 0 0 0 0 8.6929 5.3142 1.8172 C 0 0 0 0 0 0 9.1429 5.4125 3.1588 C 0 0 0 0 0 0 10.1161 6.3624 3.5260 C 0 0 0 0 0 0 10.6512 7.2338 2.5623 C 0 0 0 0 0 0 10.2090 7.1573 1.2304 C 0 0 0 0 0 0 9.2355 6.2086 0.8606 C 0 0 0 0 0 0 11.5862 8.1465 2.9149 F 0 0 0 0 0 0 -1.7523 1.2391 -2.4385 H 0 0 0 0 0 0 0.6083 0.4617 -2.4831 H 0 0 0 0 0 0 2.3809 1.8056 -1.4509 H 0 0 0 0 0 0 -2.3314 3.3866 -1.3464 H 0 0 0 0 0 0 -1.6722 5.3896 -0.1307 H 0 0 0 0 0 0 0.0828 6.7962 0.9098 H 0 0 0 0 0 0 2.4320 6.0961 0.8656 H 0 0 0 0 0 0 3.6343 3.1660 -1.0071 H 0 0 0 0 0 0 5.4698 2.2319 2.0370 H 0 0 0 0 0 0 6.6177 1.5516 0.8799 H 0 0 0 0 0 0 7.5562 4.3723 -0.6707 H 0 0 0 0 0 0 6.5186 5.5501 0.1325 H 0 0 0 0 0 0 8.7446 4.7728 3.9325 H 0 0 0 0 0 0 10.4513 6.4261 4.5504 H 0 0 0 0 0 0 10.6205 7.8310 0.4938 H 0 0 0 0 0 0 8.9242 6.1801 -0.1722 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00615523 > 14_R_12_20_16_15 > 16.1459 > 0.000100696 > 1 > 14_R_12_20_16_15 > 14_R_12_20_16_15 > ZINC00615523-173 $$$$ ZINC00623775 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 13.5423 -4.4604 -0.7138 C 0 0 0 0 0 0 12.7118 -5.4013 -0.0766 C 0 0 0 0 0 0 11.3306 -5.1520 0.0503 C 0 0 0 0 0 0 10.7638 -3.9589 -0.4586 C 0 0 0 0 0 0 11.6099 -3.0208 -1.0972 C 0 0 0 0 0 0 12.9910 -3.2701 -1.2240 C 0 0 0 0 0 0 9.3680 -3.7069 -0.3305 N 0 0 0 0 0 0 8.7806 -2.5582 -0.8155 N 0 0 0 0 0 0 7.5112 -2.7546 -0.4775 C 0 0 0 0 0 0 6.4254 -1.8966 -0.7198 C 0 0 0 0 0 0 5.1371 -2.2996 -0.2709 C 0 0 0 0 0 0 4.9866 -3.5475 0.3947 C 0 0 0 0 0 0 6.0986 -4.3877 0.6236 C 0 0 0 0 0 0 7.3541 -3.9556 0.1711 C 0 0 0 0 0 0 8.5125 -4.5953 0.2860 N 0 0 0 0 0 0 3.4258 -4.0615 0.9349 Cl 0 0 0 0 0 0 3.9535 -1.5301 -0.4541 N 0 0 0 0 0 0 3.7826 -0.3058 -0.9761 C 0 0 0 0 0 0 4.6901 0.4436 -1.3276 O 0 0 0 0 0 0 2.3548 0.1561 -1.0175 C 0 0 0 0 0 0 1.3002 -0.7456 -1.2969 C 0 0 0 0 0 0 -0.0322 -0.2902 -1.3379 C 0 0 0 0 0 0 -0.3270 1.0665 -1.1091 C 0 0 0 0 0 0 0.7288 1.9835 -0.8672 C 0 0 0 0 0 0 2.0573 1.5215 -0.8164 C 0 0 0 0 0 0 0.4816 3.3229 -0.6715 O 0 0 0 0 0 0 -0.8097 3.7488 -1.0909 C 0 0 0 0 0 0 -1.8675 2.7623 -0.5720 C 0 0 0 0 0 0 -1.6401 1.4772 -1.1402 O 0 0 0 0 0 0 14.6018 -4.6514 -0.8111 H 0 0 0 0 0 0 13.1329 -6.3157 0.3160 H 0 0 0 0 0 0 10.7076 -5.8847 0.5422 H 0 0 0 0 0 0 11.2032 -2.1020 -1.4943 H 0 0 0 0 0 0 13.6264 -2.5460 -1.7135 H 0 0 0 0 0 0 6.6040 -0.9669 -1.2373 H 0 0 0 0 0 0 5.9879 -5.3348 1.1295 H 0 0 0 0 0 0 3.1060 -1.9692 -0.1271 H 0 0 0 0 0 0 1.4993 -1.7896 -1.4918 H 0 0 0 0 0 0 -0.8357 -0.9822 -1.5437 H 0 0 0 0 0 0 2.8562 2.2251 -0.6280 H 0 0 0 0 0 0 -0.9965 4.7485 -0.6986 H 0 0 0 0 0 0 -0.8426 3.8166 -2.1793 H 0 0 0 0 0 0 -1.8358 2.6971 0.5166 H 0 0 0 0 0 0 -2.8676 3.0978 -0.8468 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC00623775 > 21.6006 > 0.000146531 > 1 > ZINC00623775-174 $$$$ ZINC00624025 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -11.6272 8.9568 1.0057 C 0 0 0 0 0 0 -10.4018 8.1796 0.5718 C 0 0 0 0 0 0 -10.2575 7.7766 -0.7704 C 0 0 0 0 0 0 -9.1177 7.0570 -1.1782 C 0 0 0 0 0 0 -8.1022 6.7364 -0.2449 C 0 0 0 0 0 0 -8.2573 7.1393 1.0988 C 0 0 0 0 0 0 -9.3971 7.8589 1.5057 C 0 0 0 0 0 0 -6.9267 6.0044 -0.5668 N 0 0 0 0 0 0 -6.4097 5.6634 -1.7605 C 0 0 0 0 0 0 -6.9040 5.9536 -2.8469 O 0 0 0 0 0 0 -5.1077 4.8638 -1.7365 C 0 0 0 0 0 0 -4.4039 4.5887 -0.0778 S 0 0 0 0 0 0 -2.9395 3.6638 -0.3649 C 0 0 0 0 0 0 -2.5708 3.3055 -1.6387 N 0 0 0 0 0 0 -1.4618 2.6487 -1.4294 C 0 0 0 0 0 0 -1.2487 2.6588 -0.0738 N 0 0 0 0 0 0 -2.1723 3.2998 0.6578 N 0 0 0 0 0 0 -0.1761 2.0489 0.3742 C 0 0 0 0 0 0 0.2581 1.9215 1.7089 C 0 0 0 0 0 0 1.4624 1.2087 1.9421 C 0 0 0 0 0 0 2.2144 0.6380 0.8764 C 0 0 0 0 0 0 1.7937 0.7558 -0.4703 C 0 0 0 0 0 0 0.6001 1.4658 -0.6683 C 0 0 0 0 0 0 -0.1470 1.7582 -2.2573 S 0 0 0 0 0 0 -11.8625 8.7626 2.0525 H 0 0 0 0 0 0 -11.4560 10.0266 0.8840 H 0 0 0 0 0 0 -12.4961 8.6776 0.4090 H 0 0 0 0 0 0 -11.0202 8.0154 -1.4973 H 0 0 0 0 0 0 -9.0515 6.7591 -2.2133 H 0 0 0 0 0 0 -7.4996 6.9037 1.8317 H 0 0 0 0 0 0 -9.4952 8.1633 2.5376 H 0 0 0 0 0 0 -6.3555 5.7122 0.2133 H 0 0 0 0 0 0 -4.3708 5.3834 -2.3495 H 0 0 0 0 0 0 -5.2866 3.8976 -2.2088 H 0 0 0 0 0 0 -0.3097 2.3531 2.5210 H 0 0 0 0 0 0 1.8172 1.0968 2.9567 H 0 0 0 0 0 0 3.1266 0.1030 1.1003 H 0 0 0 0 0 0 2.3539 0.3282 -1.2893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 M END > ZINC00624025 > 7.80582 > 8.43708e-05 > 1 > ZINC00624025-175 $$$$ ZINC00625891 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.0951 2.3270 1.6709 C 0 0 0 0 0 0 1.1697 1.9107 0.1762 C 0 0 2 0 0 0 1.5271 2.7717 -0.3908 H 0 0 0 0 0 0 -0.1715 1.4294 -0.4140 C 0 0 1 0 0 0 -0.1541 1.5503 -1.4972 H 0 0 0 0 0 0 -0.0368 -0.0560 -0.1063 C 0 0 0 0 0 0 -1.0030 -0.7906 0.1029 O 0 0 0 0 0 0 1.2646 -0.3750 -0.0076 N 0 0 0 0 0 0 2.0782 0.7747 -0.0927 N 0 0 2 0 0 0 3.3150 0.7320 0.7127 C 0 0 0 0 0 0 1.7965 -1.6965 -0.0087 C 0 0 0 0 0 0 1.3245 -2.6649 0.9062 C 0 0 0 0 0 0 1.8654 -3.9655 0.9070 C 0 0 0 0 0 0 2.8827 -4.3071 -0.0047 C 0 0 0 0 0 0 3.3579 -3.3477 -0.9193 C 0 0 0 0 0 0 2.8169 -2.0472 -0.9213 C 0 0 0 0 0 0 -1.3440 2.0095 0.2566 N 0 0 0 0 0 0 -2.5254 2.3364 -0.3324 C 0 0 0 0 0 0 -2.7315 2.5057 -1.9873 S 0 0 0 0 0 0 -3.4462 2.5035 0.6577 N 0 0 0 0 0 0 -4.7606 2.8121 0.6279 C 0 0 0 0 0 0 -5.4689 2.9687 -0.3646 O 0 0 0 0 0 0 -5.3777 2.8851 1.9963 C 0 0 0 0 0 0 -4.6866 3.4781 3.0809 C 0 0 0 0 0 0 -5.2851 3.5445 4.3549 C 0 0 0 0 0 0 -6.5798 3.0286 4.5536 C 0 0 0 0 0 0 -7.2812 2.4549 3.4764 C 0 0 0 0 0 0 -6.6842 2.3892 2.2022 C 0 0 0 0 0 0 0.7691 1.5057 2.3102 H 0 0 0 0 0 0 2.0625 2.6684 2.0392 H 0 0 0 0 0 0 0.4134 3.1648 1.8180 H 0 0 0 0 0 0 3.9962 -0.0311 0.3377 H 0 0 0 0 0 0 3.8323 1.6901 0.6540 H 0 0 0 0 0 0 3.0937 0.5112 1.7576 H 0 0 0 0 0 0 0.5406 -2.4148 1.6065 H 0 0 0 0 0 0 1.4954 -4.7022 1.6054 H 0 0 0 0 0 0 3.2948 -5.3061 -0.0056 H 0 0 0 0 0 0 4.1348 -3.6100 -1.6227 H 0 0 0 0 0 0 3.1822 -1.3183 -1.6303 H 0 0 0 0 0 0 -1.3163 1.9057 1.2562 H 0 0 0 0 0 0 -3.1312 2.3499 1.5971 H 0 0 0 0 0 0 -3.7035 3.9049 2.9444 H 0 0 0 0 0 0 -4.7566 4.0003 5.1802 H 0 0 0 0 0 0 -7.0408 3.0828 5.5296 H 0 0 0 0 0 0 -8.2799 2.0691 3.6246 H 0 0 0 0 0 0 -7.2309 1.9546 1.3759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00625891 > 2_R_9_4_1_3 > 4_S_17_6_2_5 > 9_R_8_2_10 > 31.6996 > 7.84632e-05 > 1 > 2_R_9_4_1_3 > 4_S_17_6_2_5 > 9_R_8_2_10 > 2_R_9_4_1_3 > 4_S_17_6_2_5 > 9_R_8_2_10 > ZINC00625891-176 $$$$ ZINC00626250 3D Structure written by MMmdl. 39 43 0 0 1 0 999 V2000 -10.7184 7.0262 -1.8536 C 0 0 0 0 0 0 -10.4874 8.2360 -1.1723 C 0 0 0 0 0 0 -9.3393 8.3853 -0.3725 C 0 0 0 0 0 0 -8.4223 7.3222 -0.2555 C 0 0 0 0 0 0 -8.6405 6.0865 -0.9401 C 0 0 0 0 0 0 -9.8020 5.9627 -1.7370 C 0 0 0 0 0 0 -7.5307 5.2285 -0.6093 C 0 0 0 0 0 0 -6.6906 5.9774 0.2578 C 0 0 0 0 0 0 -7.2336 7.2367 0.4667 N 0 0 0 0 0 0 -6.8251 7.9553 1.0446 H 0 0 0 0 0 0 -5.5288 5.5072 0.7926 N 0 0 0 0 0 0 -5.3027 4.2548 0.3804 C 0 0 0 0 0 0 -6.0511 3.4860 -0.4316 N 0 0 0 0 0 0 -7.1935 3.9756 -0.9459 N 0 0 0 0 0 0 -3.8120 3.5300 1.0281 S 0 0 0 0 0 0 -3.6593 2.0126 0.0355 C 0 0 0 0 0 0 -2.3679 1.2498 0.3521 C 0 0 1 0 0 0 -2.3178 1.0606 1.4260 H 0 0 0 0 0 0 -2.2812 -0.0884 -0.4061 C 0 0 0 0 0 0 -1.0978 -0.7810 -0.0247 O 0 0 0 0 0 0 0.0350 -0.0003 -0.0047 C 0 0 0 0 0 0 1.2955 -0.6268 0.0361 C 0 0 0 0 0 0 2.4728 0.1466 0.0413 C 0 0 0 0 0 0 2.3921 1.5524 0.0074 C 0 0 0 0 0 0 1.1338 2.1848 -0.0221 C 0 0 0 0 0 0 -0.0463 1.4169 -0.0157 C 0 0 0 0 0 0 -1.2612 2.0618 -0.0307 O 0 0 0 0 0 0 -11.6003 6.9121 -2.4676 H 0 0 0 0 0 0 -11.1923 9.0500 -1.2637 H 0 0 0 0 0 0 -9.1674 9.3164 0.1481 H 0 0 0 0 0 0 -9.9844 5.0362 -2.2623 H 0 0 0 0 0 0 -3.6879 2.2723 -1.0235 H 0 0 0 0 0 0 -4.5230 1.3783 0.2371 H 0 0 0 0 0 0 -2.2824 0.0730 -1.4852 H 0 0 0 0 0 0 -3.1407 -0.7172 -0.1729 H 0 0 0 0 0 0 1.3562 -1.7049 0.0551 H 0 0 0 0 0 0 3.4372 -0.3396 0.0678 H 0 0 0 0 0 0 3.2942 2.1469 0.0083 H 0 0 0 0 0 0 1.0693 3.2628 -0.0401 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 11 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 M END > ZINC00626250 > 17_R_27_16_19_18 > 23.2101 > 0.000116812 > 1 > 17_R_27_16_19_18 > 17_R_27_16_19_18 > ZINC00626250-177 $$$$ ZINC00626453 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.3583 1.4205 -0.5112 C 0 0 0 0 0 0 -1.1808 1.9196 0.6955 C 0 0 0 0 0 0 -1.0616 3.4561 0.7656 C 0 0 0 0 0 0 -0.7603 1.2068 2.0242 C 0 0 1 0 0 0 0.2823 1.4840 2.1939 H 0 0 0 0 0 0 -1.5575 1.6742 3.2593 C 0 0 0 0 0 0 -2.5893 1.0853 3.5750 O 0 0 0 0 0 0 -1.0462 2.7211 3.9296 N 0 0 0 0 0 0 -1.5431 3.3832 5.0848 C 0 0 0 0 0 0 -2.4660 2.8023 5.9893 C 0 0 0 0 0 0 -2.8974 3.5189 7.1226 C 0 0 0 0 0 0 -2.4082 4.8144 7.3682 C 0 0 0 0 0 0 -1.4827 5.3937 6.4813 C 0 0 0 0 0 0 -1.0493 4.6796 5.3473 C 0 0 0 0 0 0 -2.9909 5.7801 8.8995 Br 0 0 0 0 0 0 -0.8221 -0.2724 1.9727 N 0 0 0 0 0 0 -1.7909 -1.0370 1.3941 C 0 0 0 0 0 0 -2.7412 -0.6924 0.6929 O 0 0 0 0 0 0 -1.4872 -2.4455 1.7485 C 0 0 0 0 0 0 -2.1465 -3.6341 1.3938 C 0 0 0 0 0 0 -1.6072 -4.8418 1.9004 C 0 0 0 0 0 0 -0.4526 -4.8322 2.7288 C 0 0 0 0 0 0 0.1866 -3.6148 3.0678 C 0 0 0 0 0 0 -0.3746 -2.4372 2.5466 C 0 0 0 0 0 0 0.0378 -1.0233 2.7068 C 0 0 0 0 0 0 0.9897 -0.6374 3.3867 O 0 0 0 0 0 0 -0.4971 0.3567 -0.6991 H 0 0 0 0 0 0 0.7083 1.5943 -0.3660 H 0 0 0 0 0 0 -0.6539 1.9354 -1.4261 H 0 0 0 0 0 0 -2.2338 1.7153 0.4966 H 0 0 0 0 0 0 -1.3190 3.9108 -0.1919 H 0 0 0 0 0 0 -1.7431 3.8862 1.5001 H 0 0 0 0 0 0 -0.0479 3.7710 1.0148 H 0 0 0 0 0 0 -0.2207 3.1243 3.5168 H 0 0 0 0 0 0 -2.8535 1.8055 5.8415 H 0 0 0 0 0 0 -3.6037 3.0725 7.8068 H 0 0 0 0 0 0 -1.1066 6.3874 6.6748 H 0 0 0 0 0 0 -0.3385 5.1436 4.6793 H 0 0 0 0 0 0 -3.0260 -3.6190 0.7651 H 0 0 0 0 0 0 -2.0815 -5.7817 1.6557 H 0 0 0 0 0 0 -0.0590 -5.7653 3.1066 H 0 0 0 0 0 0 1.0640 -3.5858 3.6989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC00626453 > 4_S_16_6_2_5 > 8.5664 > 7.05458e-05 > 1 > 4_S_16_6_2_5 > 4_S_16_6_2_5 > ZINC00626453-178 $$$$ ZINC00626454 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.5852 -6.1693 -2.0093 C 0 0 0 0 0 0 1.7064 -4.6422 -1.8224 C 0 0 0 0 0 0 0.2889 -4.0339 -1.8416 C 0 0 0 0 0 0 2.5187 -4.2737 -0.5359 C 0 0 2 0 0 0 1.9418 -4.6675 0.3036 H 0 0 0 0 0 0 2.6665 -2.7553 -0.3080 C 0 0 0 0 0 0 3.6367 -2.1624 -0.7752 O 0 0 0 0 0 0 1.6967 -2.1705 0.4160 N 0 0 0 0 0 0 1.5440 -0.8067 0.7855 C 0 0 0 0 0 0 0.2579 -0.3887 1.1912 C 0 0 0 0 0 0 0.0311 0.9437 1.5874 C 0 0 0 0 0 0 1.0907 1.8689 1.5896 C 0 0 0 0 0 0 2.3785 1.4600 1.1992 C 0 0 0 0 0 0 2.6084 0.1282 0.8023 C 0 0 0 0 0 0 0.7823 3.6671 2.1265 Br 0 0 0 0 0 0 3.8686 -4.8800 -0.4683 N 0 0 0 0 0 0 4.7647 -5.0118 -1.4869 C 0 0 0 0 0 0 4.6202 -4.7830 -2.6870 O 0 0 0 0 0 0 6.0182 -5.5289 -0.8843 C 0 0 0 0 0 0 7.2428 -5.8665 -1.4841 C 0 0 0 0 0 0 8.2676 -6.3376 -0.6274 C 0 0 0 0 0 0 8.0495 -6.4557 0.7718 C 0 0 0 0 0 0 6.8020 -6.1051 1.3434 C 0 0 0 0 0 0 5.8087 -5.6433 0.4640 C 0 0 0 0 0 0 4.4207 -5.1990 0.7299 C 0 0 0 0 0 0 3.8976 -5.1432 1.8437 O 0 0 0 0 0 0 1.0878 -6.6368 -1.1590 H 0 0 0 0 0 0 1.0063 -6.4095 -2.9019 H 0 0 0 0 0 0 2.5535 -6.6525 -2.1322 H 0 0 0 0 0 0 2.2140 -4.2323 -2.6966 H 0 0 0 0 0 0 0.3117 -2.9441 -1.8706 H 0 0 0 0 0 0 -0.2590 -4.3510 -2.7300 H 0 0 0 0 0 0 -0.2933 -4.3402 -0.9721 H 0 0 0 0 0 0 0.9441 -2.7827 0.6863 H 0 0 0 0 0 0 -0.5701 -1.0823 1.1966 H 0 0 0 0 0 0 -0.9557 1.2603 1.8912 H 0 0 0 0 0 0 3.1929 2.1693 1.2066 H 0 0 0 0 0 0 3.6129 -0.1515 0.5223 H 0 0 0 0 0 0 7.3892 -5.7657 -2.5506 H 0 0 0 0 0 0 9.2279 -6.6080 -1.0432 H 0 0 0 0 0 0 8.8461 -6.8152 1.4077 H 0 0 0 0 0 0 6.6170 -6.1849 2.4056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC00626454 > 4_R_16_6_2_5 > 8.5654 > 6.93518e-05 > 1 > 4_R_16_6_2_5 > 4_R_16_6_2_5 > ZINC00626454-179 $$$$ ZINC00626464 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.3622 1.4208 -0.5113 C 0 0 0 0 0 0 -1.1834 1.9199 0.6963 C 0 0 0 0 0 0 -1.0641 3.4564 0.7662 C 0 0 0 0 0 0 -0.7614 1.2071 2.0245 C 0 0 1 0 0 0 0.2814 1.4844 2.1932 H 0 0 0 0 0 0 -1.5573 1.6744 3.2605 C 0 0 0 0 0 0 -2.5887 1.0852 3.5771 O 0 0 0 0 0 0 -1.0453 2.7214 3.9301 N 0 0 0 0 0 0 -1.5404 3.3843 5.0856 C 0 0 0 0 0 0 -2.4664 2.8067 5.9890 C 0 0 0 0 0 0 -2.8956 3.5241 7.1226 C 0 0 0 0 0 0 -2.4014 4.8177 7.3698 C 0 0 0 0 0 0 -1.4729 5.3937 6.4837 C 0 0 0 0 0 0 -1.0417 4.6786 5.3494 C 0 0 0 0 0 0 -2.9273 5.6942 8.7585 Cl 0 0 0 0 0 0 -0.8231 -0.2720 1.9730 N 0 0 0 0 0 0 -1.7926 -1.0367 1.3957 C 0 0 0 0 0 0 -2.7439 -0.6922 0.6957 O 0 0 0 0 0 0 -1.4883 -2.4452 1.7495 C 0 0 0 0 0 0 -2.1480 -3.6338 1.3957 C 0 0 0 0 0 0 -1.6079 -4.8415 1.9013 C 0 0 0 0 0 0 -0.4521 -4.8320 2.7279 C 0 0 0 0 0 0 0.1876 -3.6145 3.0661 C 0 0 0 0 0 0 -0.3745 -2.4369 2.5459 C 0 0 0 0 0 0 0.0381 -1.0230 2.7057 C 0 0 0 0 0 0 0.9913 -0.6372 3.3838 O 0 0 0 0 0 0 -0.5013 0.3570 -0.6991 H 0 0 0 0 0 0 0.7046 1.5946 -0.3673 H 0 0 0 0 0 0 -0.6588 1.9357 -1.4259 H 0 0 0 0 0 0 -2.2365 1.7156 0.4986 H 0 0 0 0 0 0 -1.3226 3.9112 -0.1910 H 0 0 0 0 0 0 -1.7447 3.8865 1.5016 H 0 0 0 0 0 0 -0.0501 3.7713 1.0143 H 0 0 0 0 0 0 -0.2199 3.1241 3.5168 H 0 0 0 0 0 0 -2.8580 1.8117 5.8403 H 0 0 0 0 0 0 -3.6043 3.0790 7.8053 H 0 0 0 0 0 0 -1.0921 6.3857 6.6770 H 0 0 0 0 0 0 -0.3287 5.1402 4.6822 H 0 0 0 0 0 0 -3.0285 -3.6187 0.7683 H 0 0 0 0 0 0 -2.0825 -5.7814 1.6573 H 0 0 0 0 0 0 -0.0578 -5.7650 3.1051 H 0 0 0 0 0 0 1.0659 -3.5855 3.6958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC00626464 > 4_S_16_6_2_5 > 8.78623 > 0.000113335 > 1 > 4_S_16_6_2_5 > 4_S_16_6_2_5 > ZINC00626464-180 $$$$ ZINC00626467 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.5856 -6.1670 -2.0119 C 0 0 0 0 0 0 1.7068 -4.6402 -1.8234 C 0 0 0 0 0 0 0.2893 -4.0318 -1.8426 C 0 0 0 0 0 0 2.5185 -4.2730 -0.5362 C 0 0 2 0 0 0 1.9411 -4.6675 0.3028 H 0 0 0 0 0 0 2.6664 -2.7548 -0.3068 C 0 0 0 0 0 0 3.6371 -2.1618 -0.7730 O 0 0 0 0 0 0 1.6963 -2.1707 0.4173 N 0 0 0 0 0 0 1.5426 -0.8074 0.7881 C 0 0 0 0 0 0 0.2570 -0.3921 1.1984 C 0 0 0 0 0 0 0.0288 0.9396 1.5964 C 0 0 0 0 0 0 1.0865 1.8672 1.5957 C 0 0 0 0 0 0 2.3738 1.4608 1.2003 C 0 0 0 0 0 0 2.6050 0.1297 0.8018 C 0 0 0 0 0 0 0.8054 3.4968 2.0842 Cl 0 0 0 0 0 0 3.8682 -4.8796 -0.4685 N 0 0 0 0 0 0 4.7649 -5.0102 -1.4868 C 0 0 0 0 0 0 4.6211 -4.7800 -2.6868 O 0 0 0 0 0 0 6.0180 -5.5283 -0.8843 C 0 0 0 0 0 0 7.2429 -5.8652 -1.4838 C 0 0 0 0 0 0 8.2671 -6.3376 -0.6272 C 0 0 0 0 0 0 8.0482 -6.4577 0.7717 C 0 0 0 0 0 0 6.8004 -6.1078 1.3431 C 0 0 0 0 0 0 5.8078 -5.6445 0.4637 C 0 0 0 0 0 0 4.4196 -5.2005 0.7295 C 0 0 0 0 0 0 3.8958 -5.1466 1.8431 O 0 0 0 0 0 0 1.0878 -6.6355 -1.1623 H 0 0 0 0 0 0 1.0070 -6.4063 -2.9049 H 0 0 0 0 0 0 2.5539 -6.6502 -2.1349 H 0 0 0 0 0 0 2.2148 -4.2293 -2.6969 H 0 0 0 0 0 0 0.3122 -2.9420 -1.8704 H 0 0 0 0 0 0 -0.2583 -4.3479 -2.7315 H 0 0 0 0 0 0 -0.2933 -4.3390 -0.9737 H 0 0 0 0 0 0 0.9439 -2.7833 0.6873 H 0 0 0 0 0 0 -0.5695 -1.0873 1.2063 H 0 0 0 0 0 0 -0.9581 1.2528 1.9035 H 0 0 0 0 0 0 3.1876 2.1708 1.2050 H 0 0 0 0 0 0 3.6090 -0.1477 0.5180 H 0 0 0 0 0 0 7.3899 -5.7629 -2.5501 H 0 0 0 0 0 0 9.2276 -6.6076 -1.0428 H 0 0 0 0 0 0 8.8444 -6.8182 1.4076 H 0 0 0 0 0 0 6.6148 -6.1890 2.4050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC00626467 > 4_R_16_6_2_5 > 8.78524 > 7.25669e-05 > 1 > 4_R_16_6_2_5 > 4_R_16_6_2_5 > ZINC00626467-181 $$$$ ZINC00626474 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.9667 5.7538 2.0398 C 0 0 0 0 0 0 -5.1859 4.8635 1.7227 C 0 0 0 0 0 0 -6.4059 5.7737 1.4696 C 0 0 0 0 0 0 -4.9295 3.8828 0.5315 C 0 0 1 0 0 0 -4.7021 4.5155 -0.3291 H 0 0 0 0 0 0 -3.7193 2.9539 0.7497 C 0 0 0 0 0 0 -3.8646 1.8973 1.3615 O 0 0 0 0 0 0 -2.5592 3.3589 0.2094 N 0 0 0 0 0 0 -1.2910 2.7153 0.2453 C 0 0 0 0 0 0 -0.8867 1.9476 1.3639 C 0 0 0 0 0 0 0.3892 1.3581 1.4060 C 0 0 0 0 0 0 1.2833 1.5370 0.3365 C 0 0 0 0 0 0 0.9028 2.3061 -0.7808 C 0 0 0 0 0 0 -0.3868 2.9005 -0.8354 C 0 0 0 0 0 0 -0.7391 3.6576 -1.9806 C 0 0 0 0 0 0 0.1741 3.8260 -3.0394 C 0 0 0 0 0 0 1.4505 3.2395 -2.9710 C 0 0 0 0 0 0 1.8130 2.4793 -1.8442 C 0 0 0 0 0 0 -6.0884 3.0368 0.1669 N 0 0 0 0 0 0 -6.9627 2.4237 1.0139 C 0 0 0 0 0 0 -7.0721 2.5311 2.2346 O 0 0 0 0 0 0 -7.8359 1.5675 0.1734 C 0 0 0 0 0 0 -8.9164 0.7440 0.5309 C 0 0 0 0 0 0 -9.5582 0.0384 -0.5160 C 0 0 0 0 0 0 -9.1153 0.1686 -1.8600 C 0 0 0 0 0 0 -8.0214 1.0073 -2.1849 C 0 0 0 0 0 0 -7.4101 1.6927 -1.1220 C 0 0 0 0 0 0 -6.2620 2.6289 -1.1159 C 0 0 0 0 0 0 -5.6097 2.9560 -2.1087 O 0 0 0 0 0 0 -3.6651 6.3463 1.1757 H 0 0 0 0 0 0 -4.1902 6.4476 2.8512 H 0 0 0 0 0 0 -3.1059 5.1682 2.3646 H 0 0 0 0 0 0 -5.3739 4.2859 2.6288 H 0 0 0 0 0 0 -7.3309 5.2094 1.3592 H 0 0 0 0 0 0 -6.5609 6.4599 2.3030 H 0 0 0 0 0 0 -6.2750 6.3744 0.5690 H 0 0 0 0 0 0 -2.6064 4.1884 -0.3582 H 0 0 0 0 0 0 -1.5455 1.8067 2.2086 H 0 0 0 0 0 0 0.6820 0.7713 2.2644 H 0 0 0 0 0 0 2.2621 1.0816 0.3797 H 0 0 0 0 0 0 -1.7137 4.1098 -2.0778 H 0 0 0 0 0 0 -0.1076 4.4023 -3.9089 H 0 0 0 0 0 0 2.1499 3.3674 -3.7845 H 0 0 0 0 0 0 2.7935 2.0276 -1.8014 H 0 0 0 0 0 0 -9.2350 0.6560 1.5604 H 0 0 0 0 0 0 -10.3933 -0.6091 -0.2890 H 0 0 0 0 0 0 -9.6178 -0.3811 -2.6432 H 0 0 0 0 0 0 -7.6670 1.1174 -3.2003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC00626474 > 4_S_19_6_2_5 > 17.1655 > 0.000122306 > 1 > 4_S_19_6_2_5 > 4_S_19_6_2_5 > ZINC00626474-182 $$$$ ZINC00627119 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.1343 1.5464 0.7125 C 0 0 0 0 0 0 -0.7078 2.0040 0.4724 C 0 0 0 0 0 0 0.3778 1.2927 0.1400 C 0 0 0 0 0 0 1.4745 2.2065 -0.1029 C 0 0 0 0 0 0 2.6068 1.9171 -0.4917 O 0 0 0 0 0 0 0.9762 3.4393 0.1481 N 0 0 0 0 0 0 -0.3750 3.3342 0.5094 N 0 0 0 0 0 0 -0.7301 4.1839 1.6435 C 0 0 0 0 0 0 1.6037 4.6874 -0.1383 C 0 0 0 0 0 0 0.8642 5.7310 -0.7411 C 0 0 0 0 0 0 1.4720 6.9729 -1.0101 C 0 0 0 0 0 0 2.8235 7.1831 -0.6765 C 0 0 0 0 0 0 3.5669 6.1503 -0.0745 C 0 0 0 0 0 0 2.9600 4.9082 0.1950 C 0 0 0 0 0 0 0.5103 -0.0835 -0.0616 N 0 0 0 0 0 0 0.3036 -1.0967 0.8212 C 0 0 0 0 0 0 -0.0531 -0.8754 2.4456 S 0 0 0 0 0 0 0.4640 -2.2659 0.1411 N 0 0 0 0 0 0 0.4322 -3.5558 0.5394 C 0 0 0 0 0 0 0.3485 -3.9778 1.6911 O 0 0 0 0 0 0 0.6129 -4.5264 -0.5939 C 0 0 0 0 0 0 0.0007 -4.3058 -1.8518 C 0 0 0 0 0 0 0.1752 -5.2311 -2.9001 C 0 0 0 0 0 0 0.9531 -6.3870 -2.6984 C 0 0 0 0 0 0 1.5492 -6.6236 -1.4454 C 0 0 0 0 0 0 1.3744 -5.6997 -0.3965 C 0 0 0 0 0 0 -2.4017 0.7539 0.0137 H 0 0 0 0 0 0 -2.2483 1.1623 1.7260 H 0 0 0 0 0 0 -2.8390 2.3670 0.5783 H 0 0 0 0 0 0 -0.9709 5.1931 1.3101 H 0 0 0 0 0 0 -1.6015 3.7943 2.1705 H 0 0 0 0 0 0 0.0876 4.2463 2.3633 H 0 0 0 0 0 0 -0.1714 5.5792 -1.0085 H 0 0 0 0 0 0 0.9014 7.7639 -1.4750 H 0 0 0 0 0 0 3.2908 8.1353 -0.8841 H 0 0 0 0 0 0 4.6048 6.3086 0.1810 H 0 0 0 0 0 0 3.5429 4.1250 0.6590 H 0 0 0 0 0 0 1.0250 -0.2954 -0.9014 H 0 0 0 0 0 0 0.6290 -2.1903 -0.8456 H 0 0 0 0 0 0 -0.6224 -3.4393 -2.0208 H 0 0 0 0 0 0 -0.2953 -5.0610 -3.8582 H 0 0 0 0 0 0 1.0838 -7.0988 -3.5011 H 0 0 0 0 0 0 2.1366 -7.5167 -1.2855 H 0 0 0 0 0 0 1.8279 -5.8912 0.5669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00627119 > 40.672 > 7.55313e-05 > 1 > ZINC00627119-183 $$$$ ZINC00628719 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.2137 1.2287 8.1713 C 0 0 0 0 0 0 -0.0581 1.0215 6.6878 C 0 0 0 0 0 0 -0.2782 -0.3018 6.2448 C 0 0 0 0 0 0 -0.5307 -0.5031 4.8720 C 0 0 0 0 0 0 -0.7651 -1.6489 4.2277 N 0 0 0 0 0 0 -0.9533 -1.3080 2.8822 N 0 0 0 0 0 0 -0.8260 0.0209 2.7684 C 0 0 0 0 0 0 -0.5662 0.5060 3.9983 N 0 0 0 0 0 0 -0.3543 1.8459 4.3811 C 0 0 0 0 0 0 -0.0922 2.1116 5.7688 C 0 0 0 0 0 0 0.1336 3.4235 6.2531 C 0 0 0 0 0 0 0.1104 4.5248 5.3920 C 0 0 0 0 0 0 -0.1408 4.3104 4.0356 C 0 0 0 0 0 0 -0.3650 3.0089 3.5543 C 0 0 0 0 0 0 -0.9927 0.8644 1.2215 S 0 0 0 0 0 0 -1.3333 -0.5606 0.1270 C 0 0 0 0 0 0 -1.5412 -0.2045 -1.3459 C 0 0 0 0 0 0 -1.7748 -1.1051 -2.1472 O 0 0 0 0 0 0 -1.4522 1.0959 -1.6688 N 0 0 0 0 0 0 -1.5896 1.7539 -2.9194 C 0 0 0 0 0 0 -1.8671 1.1071 -4.1488 C 0 0 0 0 0 0 -1.9830 1.8605 -5.3340 C 0 0 0 0 0 0 -1.8238 3.2593 -5.3034 C 0 0 0 0 0 0 -1.5479 3.9059 -4.0835 C 0 0 0 0 0 0 -1.4318 3.1549 -2.8989 C 0 0 0 0 0 0 -1.1661 3.7819 -1.7266 F 0 0 0 0 0 0 -0.5455 1.8736 8.6152 H 0 0 0 0 0 0 0.2012 0.2844 8.7166 H 0 0 0 0 0 0 1.1938 1.6820 8.3234 H 0 0 0 0 0 0 -0.2600 -1.1516 6.9113 H 0 0 0 0 0 0 0.3297 3.6148 7.2966 H 0 0 0 0 0 0 0.2836 5.5229 5.7689 H 0 0 0 0 0 0 -0.1631 5.1481 3.3530 H 0 0 0 0 0 0 -0.5471 2.9633 2.4991 H 0 0 0 0 0 0 -2.2258 -1.0793 0.4790 H 0 0 0 0 0 0 -0.5062 -1.2687 0.1904 H 0 0 0 0 0 0 -1.2538 1.7082 -0.8883 H 0 0 0 0 0 0 -1.9956 0.0375 -4.2127 H 0 0 0 0 0 0 -2.1949 1.3602 -6.2683 H 0 0 0 0 0 0 -1.9131 3.8348 -6.2136 H 0 0 0 0 0 0 -1.4244 4.9781 -4.0515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC00628719 > 28.5736 > 9.25484e-05 > 1 > ZINC00628719-184 $$$$ ZINC00629454 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.7019 3.9365 0.0591 C 0 0 0 0 0 0 -1.3665 3.3344 0.0149 N 0 0 0 0 0 0 -0.2307 4.1755 0.0655 C 0 0 0 0 0 0 0.9964 3.6118 0.0270 C 0 0 0 0 0 0 1.1956 2.1657 -0.0494 C 0 0 0 0 0 0 2.3287 1.6804 -0.0351 O 0 0 0 0 0 0 0.0426 1.4380 -0.1202 N 0 0 0 0 0 0 -1.2277 1.9751 -0.0893 C 0 0 0 0 0 0 -2.2255 1.2503 -0.1493 O 0 0 0 0 0 0 0.1410 -0.0315 -0.2221 C 0 0 0 0 0 0 1.9336 4.6447 0.0691 N 0 0 0 0 0 0 1.1742 5.7643 0.1461 C 0 0 0 0 0 0 -0.1412 5.5594 0.1493 N 0 0 0 0 0 0 1.7496 7.0205 0.2028 N 0 0 0 0 0 0 1.1645 8.3416 0.2567 C 0 0 0 0 0 0 2.2249 9.4140 0.1401 C 0 0 0 0 0 0 2.6332 10.1381 1.2789 C 0 0 0 0 0 0 3.6381 11.1192 1.1680 C 0 0 0 0 0 0 4.2386 11.3755 -0.0801 C 0 0 0 0 0 0 3.8349 10.6504 -1.2181 C 0 0 0 0 0 0 2.8301 9.6695 -1.1078 C 0 0 0 0 0 0 3.3894 4.5440 0.0197 C 0 0 0 0 0 0 3.8917 4.4264 -1.4118 C 0 0 0 0 0 0 4.5015 3.2320 -1.8526 C 0 0 0 0 0 0 4.9671 3.1189 -3.1773 C 0 0 0 0 0 0 4.8287 4.1992 -4.0682 C 0 0 0 0 0 0 4.2239 5.3933 -3.6343 C 0 0 0 0 0 0 3.7570 5.5085 -2.3101 C 0 0 0 0 0 0 5.2762 4.0903 -5.3407 F 0 0 0 0 0 0 -3.2428 3.7278 -0.8648 H 0 0 0 0 0 0 -3.2795 3.5268 0.8889 H 0 0 0 0 0 0 -2.6710 5.0188 0.1856 H 0 0 0 0 0 0 -0.3035 -0.5001 0.6572 H 0 0 0 0 0 0 -0.4011 -0.3903 -1.0988 H 0 0 0 0 0 0 1.1583 -0.4155 -0.3087 H 0 0 0 0 0 0 2.7568 7.0524 0.2016 H 0 0 0 0 0 0 0.4420 8.4499 -0.5537 H 0 0 0 0 0 0 0.6106 8.4533 1.1899 H 0 0 0 0 0 0 2.1789 9.9431 2.2399 H 0 0 0 0 0 0 3.9484 11.6757 2.0407 H 0 0 0 0 0 0 5.0082 12.1293 -0.1647 H 0 0 0 0 0 0 4.2950 10.8482 -2.1756 H 0 0 0 0 0 0 2.5216 9.1148 -1.9826 H 0 0 0 0 0 0 3.8366 5.4201 0.4888 H 0 0 0 0 0 0 3.7147 3.6941 0.6196 H 0 0 0 0 0 0 4.6093 2.3923 -1.1803 H 0 0 0 0 0 0 5.4298 2.2033 -3.5146 H 0 0 0 0 0 0 4.1187 6.2184 -4.3230 H 0 0 0 0 0 0 3.2909 6.4307 -1.9971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC00629454 > -16.4512 > 9.68162e-05 > 1 > ZINC00629454-185 $$$$ ZINC00629454 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.6549 3.9917 0.0401 C 0 0 0 0 0 0 -1.3260 3.3669 0.0118 N 0 0 0 0 0 0 -0.1584 4.1608 0.0735 C 0 0 0 0 0 0 1.0655 3.6024 0.0515 C 0 0 0 0 0 0 1.2035 2.1173 -0.0198 C 0 0 0 0 0 0 2.3186 1.6010 0.0162 O 0 0 0 0 0 0 0.0265 1.4316 -0.1090 N 0 0 0 0 0 0 -1.2244 2.0055 -0.0945 C 0 0 0 0 0 0 -2.2450 1.3246 -0.1704 O 0 0 0 0 0 0 0.0781 -0.0410 -0.2109 C 0 0 0 0 0 0 2.0020 4.6081 0.0971 N 0 0 0 0 0 0 1.3277 5.7756 0.1654 C 0 0 0 0 0 0 1.8777 6.9879 0.2235 N 0 0 0 0 0 0 1.2029 8.2729 0.2283 C 0 0 0 0 0 0 2.2042 9.3974 0.1229 C 0 0 0 0 0 0 2.5501 10.1517 1.2632 C 0 0 0 0 0 0 3.5027 11.1844 1.1628 C 0 0 0 0 0 0 4.1140 11.4622 -0.0750 C 0 0 0 0 0 0 3.7740 10.7069 -1.2137 C 0 0 0 0 0 0 2.8215 9.6742 -1.1152 C 0 0 0 0 0 0 3.4729 4.4958 0.0352 C 0 0 0 0 0 0 3.9380 4.3948 -1.4074 C 0 0 0 0 0 0 4.3987 3.1629 -1.9204 C 0 0 0 0 0 0 4.8166 3.0645 -3.2621 C 0 0 0 0 0 0 4.7822 4.1964 -4.0968 C 0 0 0 0 0 0 4.3345 5.4294 -3.5881 C 0 0 0 0 0 0 3.9149 5.5308 -2.2471 C 0 0 0 0 0 0 5.1766 4.1002 -5.3866 F 0 0 0 0 0 0 -3.1927 3.7881 -0.8885 H 0 0 0 0 0 0 -3.2535 3.5859 0.8588 H 0 0 0 0 0 0 -2.6226 5.0726 0.1697 H 0 0 0 0 0 0 -0.3833 -0.4991 0.6658 H 0 0 0 0 0 0 -0.4704 -0.3870 -1.0893 H 0 0 0 0 0 0 1.0829 -0.4590 -0.2942 H 0 0 0 0 0 0 2.8864 7.0951 0.2471 H 0 0 0 0 0 0 0.5100 8.3424 -0.6121 H 0 0 0 0 0 0 0.6195 8.3881 1.1436 H 0 0 0 0 0 0 2.0916 9.9467 2.2200 H 0 0 0 0 0 0 3.7666 11.7662 2.0350 H 0 0 0 0 0 0 4.8437 12.2563 -0.1510 H 0 0 0 0 0 0 4.2447 10.9241 -2.1624 H 0 0 0 0 0 0 2.5677 9.1008 -1.9951 H 0 0 0 0 0 0 3.9323 5.3600 0.5171 H 0 0 0 0 0 0 3.7900 3.6255 0.6114 H 0 0 0 0 0 0 4.4426 2.2842 -1.2923 H 0 0 0 0 0 0 5.1707 2.1226 -3.6560 H 0 0 0 0 0 0 4.3218 6.2957 -4.2337 H 0 0 0 0 0 0 3.5852 6.4893 -1.8761 H 0 0 0 0 0 0 0.0068 5.5185 0.1487 N 0 3 0 0 0 0 -0.7204 6.2205 0.1792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 49 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00629454 > 9.48965 > 5.69198e-05 > 1 > ZINC00629454-186 $$$$ ZINC00634482 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -13.5522 4.7972 2.1339 C 0 0 0 0 0 0 -12.1589 4.6245 1.9246 O 0 0 0 0 0 0 -11.7429 3.6692 1.0206 C 0 0 0 0 0 0 -12.6289 2.8449 0.2807 C 0 0 0 0 0 0 -12.1296 1.8890 -0.6255 C 0 0 0 0 0 0 -10.7421 1.7440 -0.8054 C 0 0 0 0 0 0 -9.8586 2.5597 -0.0738 C 0 0 0 0 0 0 -10.3500 3.5166 0.8336 C 0 0 0 0 0 0 -9.4829 4.3102 1.5516 O 0 0 0 0 0 0 -8.1192 4.2381 1.4493 C 0 0 0 0 0 0 -7.4059 4.9570 2.1469 O 0 0 0 0 0 0 -7.5573 3.2547 0.4620 C 0 0 0 0 0 0 -8.4131 2.4624 -0.2177 C 0 0 0 0 0 0 -6.1377 3.0583 0.2975 C 0 0 0 0 0 0 -5.2260 4.0878 0.3512 C 0 0 0 0 0 0 -3.9134 3.6671 0.1169 N 0 0 0 0 0 0 -3.8286 2.3553 -0.1091 C 0 0 0 0 0 0 -5.3795 1.5273 -0.0662 S 0 0 0 0 0 0 -2.6593 1.6532 -0.3674 N 0 0 0 0 0 0 -1.3531 1.9762 -0.4038 C 0 0 0 0 0 0 -0.3984 1.0031 -0.0401 C 0 0 0 0 0 0 0.9772 1.3041 -0.0810 C 0 0 0 0 0 0 1.4087 2.5800 -0.4908 C 0 0 0 0 0 0 0.4615 3.5533 -0.8614 C 0 0 0 0 0 0 -0.9138 3.2520 -0.8205 C 0 0 0 0 0 0 -14.0587 5.1017 1.2171 H 0 0 0 0 0 0 -14.0137 3.8868 2.5188 H 0 0 0 0 0 0 -13.7091 5.5830 2.8727 H 0 0 0 0 0 0 -13.6992 2.9261 0.3906 H 0 0 0 0 0 0 -12.8139 1.2665 -1.1839 H 0 0 0 0 0 0 -10.3628 1.0106 -1.5023 H 0 0 0 0 0 0 -8.0451 1.7229 -0.9128 H 0 0 0 0 0 0 -5.4098 5.1367 0.5364 H 0 0 0 0 0 0 -2.8192 0.6590 -0.3726 H 0 0 0 0 0 0 -0.7092 0.0198 0.2805 H 0 0 0 0 0 0 1.7015 0.5554 0.2042 H 0 0 0 0 0 0 2.4636 2.8123 -0.5212 H 0 0 0 0 0 0 0.7863 4.5334 -1.1780 H 0 0 0 0 0 0 -1.6255 4.0094 -1.1141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 32 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00634482 > 5.08661 > 9.18076e-05 > 1 > ZINC00634482-187 $$$$ ZINC00634781 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.6835 -2.6097 4.6660 C 0 0 0 0 0 0 0.6776 -2.5571 4.0591 C 0 0 0 0 0 0 1.1860 -2.0627 2.8941 C 0 0 0 0 0 0 2.5721 -2.3882 2.8983 C 0 0 0 0 0 0 2.8880 -2.9830 4.0418 N 0 0 0 0 0 0 1.6977 -3.0981 4.7778 O 0 0 0 0 0 0 3.6040 -2.1728 1.8823 C 0 0 0 0 0 0 3.9141 -3.2079 0.9715 C 0 0 0 0 0 0 4.9070 -3.0195 -0.0090 C 0 0 0 0 0 0 5.5987 -1.7966 -0.0896 C 0 0 0 0 0 0 5.2920 -0.7598 0.8113 C 0 0 0 0 0 0 4.2980 -0.9423 1.7936 C 0 0 0 0 0 0 3.9349 0.3692 2.8600 Cl 0 0 0 0 0 0 3.2538 -4.3895 1.0187 F 0 0 0 0 0 0 0.4080 -1.4119 1.7982 C 0 0 0 0 0 0 -0.7193 -1.8014 1.5063 O 0 0 0 0 0 0 0.9904 -0.3619 1.2122 N 0 0 0 0 0 0 0.4184 0.3938 0.1069 C 0 0 0 0 0 0 0.9302 1.8386 0.1430 C 0 0 2 0 0 0 0.5854 2.3166 1.0622 H 0 0 0 0 0 0 0.4567 2.6609 -1.0701 C 0 0 0 0 0 0 0.9133 4.0029 -0.9475 O 0 0 0 0 0 0 2.2319 4.1262 -0.5740 C 0 0 0 0 0 0 2.8677 5.3735 -0.7247 C 0 0 0 0 0 0 4.2188 5.5307 -0.3591 C 0 0 0 0 0 0 4.9385 4.4385 0.1627 C 0 0 0 0 0 0 4.3051 3.1911 0.3247 C 0 0 0 0 0 0 2.9523 3.0294 -0.0313 C 0 0 0 0 0 0 2.3557 1.8028 0.1503 O 0 0 0 0 0 0 -1.3707 -3.1536 4.0179 H 0 0 0 0 0 0 -0.6620 -3.1110 5.6337 H 0 0 0 0 0 0 -1.0796 -1.6052 4.8117 H 0 0 0 0 0 0 5.1335 -3.8199 -0.6986 H 0 0 0 0 0 0 6.3613 -1.6541 -0.8420 H 0 0 0 0 0 0 5.8209 0.1800 0.7490 H 0 0 0 0 0 0 1.8749 -0.0261 1.5661 H 0 0 0 0 0 0 -0.6725 0.3883 0.1529 H 0 0 0 0 0 0 0.7015 -0.0895 -0.8290 H 0 0 0 0 0 0 0.8259 2.2307 -2.0023 H 0 0 0 0 0 0 -0.6321 2.6678 -1.1263 H 0 0 0 0 0 0 2.3159 6.2098 -1.1279 H 0 0 0 0 0 0 4.7019 6.4897 -0.4798 H 0 0 0 0 0 0 5.9745 4.5590 0.4448 H 0 0 0 0 0 0 4.8543 2.3594 0.7375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC00634781 > 19_R_29_21_18_20 > 9.17511 > 6.91047e-05 > 1 > 19_R_29_21_18_20 > 19_R_29_21_18_20 > ZINC00634781-188 $$$$ ZINC00635354 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.1120 2.9718 7.0749 C 0 0 0 0 0 0 2.4041 3.4144 5.7576 O 0 0 0 0 0 0 1.5741 3.0066 4.7368 C 0 0 0 0 0 0 1.8615 3.4944 3.4480 C 0 0 0 0 0 0 1.0679 3.1319 2.3434 C 0 0 0 0 0 0 -0.0373 2.2665 2.5066 C 0 0 0 0 0 0 -0.3279 1.7748 3.8017 C 0 0 0 0 0 0 0.4670 2.1400 4.9050 C 0 0 0 0 0 0 -0.8194 1.8921 1.3659 N 0 0 0 0 0 0 -0.1167 1.3387 0.1794 C 0 0 2 0 0 0 0.9441 1.5857 0.2173 H 0 0 0 0 0 0 -0.6579 1.9941 -1.0105 N 0 0 0 0 0 0 -1.9930 2.0443 -1.1655 C 0 0 0 0 0 0 -2.5679 2.1217 -2.4494 C 0 0 0 0 0 0 -3.9692 2.1209 -2.5897 C 0 0 0 0 0 0 -4.7939 2.0457 -1.4501 C 0 0 0 0 0 0 -4.2182 1.9795 -0.1656 C 0 0 0 0 0 0 -2.8138 1.9788 -0.0145 C 0 0 0 0 0 0 -2.1800 1.9792 1.3559 C 0 0 0 0 0 0 -2.8868 2.1037 2.3622 O 0 0 0 0 0 0 -0.1873 -0.1977 0.1205 C 0 0 0 0 0 0 0.0454 -0.9587 1.2897 C 0 0 0 0 0 0 -0.0026 -2.3661 1.2605 C 0 0 0 0 0 0 -0.2765 -3.0378 0.0523 C 0 0 0 0 0 0 -0.4914 -2.2935 -1.1214 C 0 0 0 0 0 0 -0.4424 -0.8864 -1.0904 C 0 0 0 0 0 0 -0.3472 -4.8027 -0.0338 S 0 0 0 0 0 0 -0.2649 -5.4615 1.6541 C 0 0 0 0 0 0 2.8426 3.3922 7.7658 H 0 0 0 0 0 0 1.1243 3.3042 7.3974 H 0 0 0 0 0 0 2.1719 1.8855 7.1527 H 0 0 0 0 0 0 2.7002 4.1608 3.3090 H 0 0 0 0 0 0 1.3094 3.5398 1.3723 H 0 0 0 0 0 0 -1.1644 1.1089 3.9616 H 0 0 0 0 0 0 0.2033 1.7407 5.8720 H 0 0 0 0 0 0 -0.0961 1.9350 -1.8478 H 0 0 0 0 0 0 -1.9452 2.1716 -3.3306 H 0 0 0 0 0 0 -4.4125 2.1759 -3.5733 H 0 0 0 0 0 0 -5.8693 2.0473 -1.5591 H 0 0 0 0 0 0 -4.8553 1.9407 0.7071 H 0 0 0 0 0 0 0.2713 -0.4699 2.2252 H 0 0 0 0 0 0 0.1790 -2.9122 2.1724 H 0 0 0 0 0 0 -0.6955 -2.8052 -2.0507 H 0 0 0 0 0 0 -0.6111 -0.3491 -2.0111 H 0 0 0 0 0 0 0.6907 -5.2162 2.1174 H 0 0 0 0 0 0 -1.0715 -5.0546 2.2643 H 0 0 0 0 0 0 -0.3647 -6.5468 1.6344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 21 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00635354 > 10_S_9_12_21_11 > 38.9886 > 7.83592e-05 > 1 > 10_S_9_12_21_11 > 10_S_9_12_21_11 > ZINC00635354-189 $$$$ ZINC00635356 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -8.0273 4.3522 3.2961 C 0 0 0 0 0 0 -7.1788 4.9739 2.3423 O 0 0 0 0 0 0 -6.3225 4.1759 1.6162 C 0 0 0 0 0 0 -5.5151 4.8151 0.6563 C 0 0 0 0 0 0 -4.6093 4.0809 -0.1319 C 0 0 0 0 0 0 -4.4909 2.6798 0.0271 C 0 0 0 0 0 0 -5.3021 2.0364 0.9894 C 0 0 0 0 0 0 -6.2087 2.7734 1.7756 C 0 0 0 0 0 0 -3.5605 1.9106 -0.7443 N 0 0 0 0 0 0 -2.6070 1.0276 -0.0240 C 0 0 1 0 0 0 -2.9504 0.8497 0.9949 H 0 0 0 0 0 0 -2.6002 -0.2694 -0.6996 N 0 0 0 0 0 0 -2.4300 -0.2944 -2.0337 C 0 0 0 0 0 0 -1.8560 -1.4142 -2.6672 C 0 0 0 0 0 0 -1.6409 -1.3967 -4.0590 C 0 0 0 0 0 0 -2.0009 -0.2646 -4.8161 C 0 0 0 0 0 0 -2.5851 0.8509 -4.1833 C 0 0 0 0 0 0 -2.8038 0.8433 -2.7879 C 0 0 0 0 0 0 -3.4914 2.0000 -2.1030 C 0 0 0 0 0 0 -3.9839 2.9117 -2.7766 O 0 0 0 0 0 0 -1.2067 1.6530 0.1087 C 0 0 0 0 0 0 -0.0316 0.8761 -0.0367 C 0 0 0 0 0 0 1.2411 1.4631 0.1004 C 0 0 0 0 0 0 1.3634 2.8327 0.3953 C 0 0 0 0 0 0 0.2024 3.6138 0.5623 C 0 0 0 0 0 0 -1.0697 3.0250 0.4245 C 0 0 0 0 0 0 2.9812 3.5277 0.5588 S 0 0 0 0 0 0 2.8193 5.3310 0.6670 C 0 0 0 0 0 0 -8.6947 3.6295 2.8247 H 0 0 0 0 0 0 -7.4514 3.8570 4.0789 H 0 0 0 0 0 0 -8.6478 5.1105 3.7735 H 0 0 0 0 0 0 -5.5951 5.8839 0.5221 H 0 0 0 0 0 0 -4.0053 4.6073 -0.8575 H 0 0 0 0 0 0 -5.2480 0.9654 1.1231 H 0 0 0 0 0 0 -6.8095 2.2369 2.4936 H 0 0 0 0 0 0 -2.2274 -1.0457 -0.1721 H 0 0 0 0 0 0 -1.5685 -2.2845 -2.0957 H 0 0 0 0 0 0 -1.1970 -2.2524 -4.5466 H 0 0 0 0 0 0 -1.8371 -0.2534 -5.8844 H 0 0 0 0 0 0 -2.8765 1.7103 -4.7710 H 0 0 0 0 0 0 -0.0871 -0.1779 -0.2620 H 0 0 0 0 0 0 2.1289 0.8600 -0.0219 H 0 0 0 0 0 0 0.2670 4.6631 0.8022 H 0 0 0 0 0 0 -1.9414 3.6442 0.5718 H 0 0 0 0 0 0 3.8068 5.7912 0.7024 H 0 0 0 0 0 0 2.2906 5.7214 -0.2028 H 0 0 0 0 0 0 2.2788 5.6162 1.5696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 21 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00635356 > 10_R_9_12_21_11 > 39.164 > 0.000119864 > 1 > 10_R_9_12_21_11 > 10_R_9_12_21_11 > ZINC00635356-190 $$$$ ZINC00640050 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 7.6386 -1.1337 2.6149 C 0 0 0 0 0 0 8.1946 0.0704 3.3595 C 0 0 0 0 0 0 8.8012 -0.1200 4.6195 C 0 0 0 0 0 0 9.3213 0.9748 5.3336 C 0 0 0 0 0 0 9.2412 2.2682 4.7892 C 0 0 0 0 0 0 8.6391 2.4688 3.5329 C 0 0 0 0 0 0 8.1028 1.3744 2.8115 C 0 0 0 0 0 0 7.5019 1.5135 1.5320 N 0 0 0 0 0 0 6.9470 2.5951 0.9574 C 0 0 0 0 0 0 6.8997 3.7173 1.4545 O 0 0 0 0 0 0 6.3172 2.3536 -0.4082 C 0 0 0 0 0 0 5.0652 1.6233 -0.2519 N 0 0 0 0 0 0 3.8149 2.2164 0.0766 C 0 0 0 0 0 0 3.4344 3.5330 0.4067 C 0 0 0 0 0 0 2.0694 3.7965 0.6919 C 0 0 0 0 0 0 1.0934 2.7636 0.6513 C 0 0 0 0 0 0 1.4645 1.4391 0.3261 C 0 0 0 0 0 0 2.8200 1.2531 0.0572 C 0 0 0 0 0 0 3.4356 0.0676 -0.2786 C 0 0 0 0 0 0 2.6417 -1.0921 -0.3653 C 0 0 0 0 0 0 1.2507 -0.9767 -0.1062 C 0 0 0 0 0 0 0.6670 0.2745 0.2357 C 0 0 0 0 0 0 4.8926 0.3016 -0.4756 C 0 0 0 0 0 0 5.7497 -0.5463 -0.7253 O 0 0 0 0 0 0 10.0604 0.7288 6.8721 Cl 0 0 0 0 0 0 8.1613 -1.2759 1.6685 H 0 0 0 0 0 0 7.7504 -2.0487 3.1972 H 0 0 0 0 0 0 6.5758 -1.0007 2.4086 H 0 0 0 0 0 0 8.8724 -1.1081 5.0499 H 0 0 0 0 0 0 9.6449 3.1083 5.3345 H 0 0 0 0 0 0 8.6069 3.4736 3.1392 H 0 0 0 0 0 0 7.4077 0.6542 1.0111 H 0 0 0 0 0 0 7.0137 1.8119 -1.0503 H 0 0 0 0 0 0 6.1232 3.3097 -0.8951 H 0 0 0 0 0 0 4.1679 4.3263 0.4523 H 0 0 0 0 0 0 1.7675 4.8015 0.9492 H 0 0 0 0 0 0 0.0617 2.9928 0.8751 H 0 0 0 0 0 0 3.0868 -2.0424 -0.6238 H 0 0 0 0 0 0 0.6242 -1.8549 -0.1687 H 0 0 0 0 0 0 -0.3940 0.3349 0.4297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 M END > ZINC00640050 > 33.0776 > 0.00018303 > 1 > ZINC00640050-191 $$$$ ZINC00640114 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -3.6474 2.0624 -2.4225 C 0 0 0 0 0 0 -3.0296 1.9559 -1.0407 C 0 0 0 0 0 0 -1.6587 1.6513 -0.9037 C 0 0 0 0 0 0 -1.0634 1.5555 0.3726 C 0 0 0 0 0 0 -1.8654 1.7519 1.5224 C 0 0 0 0 0 0 -3.2333 2.0557 1.3881 C 0 0 0 0 0 0 -3.8177 2.1603 0.1130 C 0 0 0 0 0 0 -5.6722 2.5721 -0.0291 Br 0 0 0 0 0 0 0.3195 1.2317 0.4185 N 0 0 0 0 0 0 1.1970 1.3717 1.4285 C 0 0 0 0 0 0 0.9301 1.8205 2.5402 O 0 0 0 0 0 0 2.6274 0.9461 1.1220 C 0 0 0 0 0 0 3.3098 1.9859 0.3613 N 0 0 0 0 0 0 3.8613 3.1728 0.9198 C 0 0 0 0 0 0 3.8538 3.7153 2.2211 C 0 0 0 0 0 0 4.5118 4.9519 2.4482 C 0 0 0 0 0 0 5.1698 5.6430 1.3945 C 0 0 0 0 0 0 5.1814 5.1101 0.0855 C 0 0 0 0 0 0 4.5164 3.8937 -0.0647 C 0 0 0 0 0 0 4.3810 3.1702 -1.2288 C 0 0 0 0 0 0 4.9610 3.6864 -2.4033 C 0 0 0 0 0 0 5.6553 4.9223 -2.3246 C 0 0 0 0 0 0 5.7652 5.6275 -1.0943 C 0 0 0 0 0 0 3.5989 1.9325 -0.9581 C 0 0 0 0 0 0 3.2642 1.0774 -1.7779 O 0 0 0 0 0 0 -4.4511 1.3340 -2.5347 H 0 0 0 0 0 0 -4.0646 3.0584 -2.5743 H 0 0 0 0 0 0 -2.9135 1.8801 -3.2077 H 0 0 0 0 0 0 -1.0607 1.4971 -1.7904 H 0 0 0 0 0 0 -1.4590 1.6692 2.5191 H 0 0 0 0 0 0 -3.8396 2.2075 2.2686 H 0 0 0 0 0 0 0.7143 0.8996 -0.4491 H 0 0 0 0 0 0 3.1621 0.7745 2.0567 H 0 0 0 0 0 0 2.6292 -0.0039 0.5851 H 0 0 0 0 0 0 3.3485 3.2060 3.0302 H 0 0 0 0 0 0 4.5085 5.3779 3.4411 H 0 0 0 0 0 0 5.6612 6.5837 1.5959 H 0 0 0 0 0 0 4.8762 3.1495 -3.3374 H 0 0 0 0 0 0 6.1078 5.3348 -3.2150 H 0 0 0 0 0 0 6.2982 6.5665 -1.0616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 M END > ZINC00640114 > 35.8685 > 0.000106437 > 1 > ZINC00640114-192 $$$$ ZINC00641103 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 12.6458 2.0461 1.4706 C 0 0 0 0 0 0 11.3976 2.2884 0.6916 C 0 0 0 0 0 0 11.1563 1.9931 -0.6268 C 0 0 0 0 0 0 9.8442 2.3689 -1.0343 C 0 0 0 0 0 0 9.0970 2.9402 -0.0472 C 0 0 0 0 0 0 10.0030 3.0337 1.4387 S 0 0 0 0 0 0 7.8069 3.3994 -0.1387 N 0 0 0 0 0 0 7.2672 3.2590 -1.3194 C 0 0 0 0 0 0 7.9304 2.6787 -2.4536 N 0 0 0 0 0 0 9.2144 2.2166 -2.3662 C 0 0 0 0 0 0 9.8354 1.7038 -3.3015 O 0 0 0 0 0 0 7.2808 2.5646 -3.7197 C 0 0 0 0 0 0 6.5955 1.3761 -4.0607 C 0 0 0 0 0 0 5.9436 1.2705 -5.3044 C 0 0 0 0 0 0 5.9743 2.3477 -6.2111 C 0 0 0 0 0 0 6.6601 3.5315 -5.8770 C 0 0 0 0 0 0 7.3142 3.6417 -4.6349 C 0 0 0 0 0 0 5.5532 3.7857 -1.6899 S 0 0 0 0 0 0 5.0353 4.4552 -0.0794 C 0 0 0 0 0 0 3.6376 4.9900 -0.1336 C 0 0 0 0 0 0 2.7294 4.5416 -1.0230 N 0 0 0 0 0 0 2.9215 3.8483 -1.7285 H 0 0 0 0 0 0 1.5554 5.2360 -0.7956 C 0 0 0 0 0 0 0.2792 5.2243 -1.3846 C 0 0 0 0 0 0 -0.7100 6.0938 -0.8820 C 0 0 0 0 0 0 -0.4146 6.9579 0.1945 C 0 0 0 0 0 0 0.8717 6.9606 0.7769 C 0 0 0 0 0 0 1.8773 6.1005 0.2912 C 0 0 0 0 0 0 3.1908 5.9310 0.6962 N 0 0 0 0 0 0 12.4497 1.3925 2.3208 H 0 0 0 0 0 0 13.4115 1.5751 0.8538 H 0 0 0 0 0 0 13.0509 2.9835 1.8522 H 0 0 0 0 0 0 11.8558 1.5297 -1.3081 H 0 0 0 0 0 0 6.5716 0.5415 -3.3746 H 0 0 0 0 0 0 5.4244 0.3599 -5.5661 H 0 0 0 0 0 0 5.4774 2.2634 -7.1670 H 0 0 0 0 0 0 6.6884 4.3545 -6.5765 H 0 0 0 0 0 0 7.8411 4.5529 -4.3900 H 0 0 0 0 0 0 5.7125 5.2570 0.2180 H 0 0 0 0 0 0 5.0900 3.6779 0.6833 H 0 0 0 0 0 0 0.0562 4.5628 -2.2075 H 0 0 0 0 0 0 -1.6990 6.1007 -1.3209 H 0 0 0 0 0 0 -1.1777 7.6228 0.5757 H 0 0 0 0 0 0 1.1035 7.6190 1.5991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC00641103 > 24.5397 > 6.68533e-05 > 1 > ZINC00641103-193 $$$$ ZINC00641103 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 12.6733 2.1291 1.4398 C 0 0 0 0 0 0 11.4238 2.3517 0.6562 C 0 0 0 0 0 0 11.1825 2.0209 -0.6537 C 0 0 0 0 0 0 9.8705 2.3855 -1.0710 C 0 0 0 0 0 0 9.1233 2.9835 -0.0985 C 0 0 0 0 0 0 10.0302 3.1167 1.3839 S 0 0 0 0 0 0 7.8331 3.4414 -0.2010 N 0 0 0 0 0 0 7.2968 3.2658 -1.3777 C 0 0 0 0 0 0 7.9556 2.6545 -2.4956 N 0 0 0 0 0 0 9.2407 2.1966 -2.3991 C 0 0 0 0 0 0 9.8580 1.6636 -3.3234 O 0 0 0 0 0 0 7.2948 2.5008 -3.7512 C 0 0 0 0 0 0 6.5469 1.3318 -4.0210 C 0 0 0 0 0 0 5.8829 1.1897 -5.2546 C 0 0 0 0 0 0 5.9642 2.2101 -6.2217 C 0 0 0 0 0 0 6.7137 3.3730 -5.9590 C 0 0 0 0 0 0 7.3796 3.5202 -4.7271 C 0 0 0 0 0 0 5.5834 3.7966 -1.7533 S 0 0 0 0 0 0 5.0840 4.5021 -0.1554 C 0 0 0 0 0 0 3.6783 5.0167 -0.2180 C 0 0 0 0 0 0 2.8456 4.9845 -1.3000 N 0 0 0 0 0 0 3.1117 4.5936 -2.1978 H 0 0 0 0 0 0 1.6200 5.5568 -0.9716 C 0 0 0 0 0 0 0.4641 5.7551 -1.7201 C 0 0 0 0 0 0 -0.6165 6.3794 -1.0595 C 0 0 0 0 0 0 -0.5220 6.7789 0.2905 C 0 0 0 0 0 0 0.6573 6.5718 1.0394 C 0 0 0 0 0 0 1.7151 5.9558 0.3774 C 0 0 0 0 0 0 12.4796 1.4966 2.3065 H 0 0 0 0 0 0 13.4386 1.6425 0.8343 H 0 0 0 0 0 0 13.0803 3.0753 1.7971 H 0 0 0 0 0 0 11.8832 1.5389 -1.3215 H 0 0 0 0 0 0 6.4901 0.5352 -3.2927 H 0 0 0 0 0 0 5.3230 0.2898 -5.4668 H 0 0 0 0 0 0 5.4661 2.0924 -7.1739 H 0 0 0 0 0 0 6.7901 4.1458 -6.7108 H 0 0 0 0 0 0 7.9646 4.4103 -4.5429 H 0 0 0 0 0 0 5.7609 5.3157 0.1104 H 0 0 0 0 0 0 5.1605 3.7376 0.6195 H 0 0 0 0 0 0 0.3747 5.4550 -2.7557 H 0 0 0 0 0 0 -1.5404 6.5572 -1.5979 H 0 0 0 0 0 0 -1.3756 7.2550 0.7593 H 0 0 0 0 0 0 0.7106 6.8851 2.0735 H 0 0 0 0 0 0 2.9949 5.6070 0.8056 N 0 3 0 0 0 0 3.3752 5.7612 1.7322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 44 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC00641103 > 56.8527 > 5.47302e-05 > 1 > ZINC00641103-194 $$$$ ZINC00641709 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.2509 0.5853 0.2920 C 0 0 0 0 0 0 -0.8616 1.1687 1.6372 C 0 0 0 0 0 0 -0.0526 0.6758 2.5845 C 0 0 0 0 0 0 -0.1061 1.5474 3.7397 C 0 0 0 0 0 0 0.4561 1.3786 4.8226 O 0 0 0 0 0 0 -0.9332 2.5589 3.3872 N 0 0 0 0 0 0 -1.4093 2.3437 2.0855 N 0 0 0 0 0 0 -1.4029 3.5546 1.2685 C 0 0 0 0 0 0 -1.4655 3.5643 4.2470 C 0 0 0 0 0 0 -0.6324 4.2487 5.1618 C 0 0 0 0 0 0 -1.1626 5.2536 5.9942 C 0 0 0 0 0 0 -2.5287 5.5851 5.9179 C 0 0 0 0 0 0 -3.3653 4.9103 5.0087 C 0 0 0 0 0 0 -2.8359 3.9052 4.1759 C 0 0 0 0 0 0 0.6811 -0.5128 2.5926 N 0 0 0 0 0 0 1.6841 -0.8987 1.7605 C 0 0 0 0 0 0 2.3411 0.0674 0.5566 S 0 0 0 0 0 0 2.0488 -2.1583 2.1255 N 0 0 0 0 0 0 2.9834 -3.0114 1.6544 C 0 0 0 0 0 0 3.7632 -2.8156 0.7246 O 0 0 0 0 0 0 3.0410 -4.3558 2.3832 C 0 0 0 0 0 0 2.0546 -4.3879 3.4173 O 0 0 0 0 0 0 1.9631 -5.5235 4.1910 C 0 0 0 0 0 0 2.7736 -6.6742 4.0195 C 0 0 0 0 0 0 2.6091 -7.7928 4.8599 C 0 0 0 0 0 0 1.6375 -7.7769 5.8777 C 0 0 0 0 0 0 0.8289 -6.6392 6.0546 C 0 0 0 0 0 0 0.9935 -5.5212 5.2144 C 0 0 0 0 0 0 -1.3741 -0.4951 0.3684 H 0 0 0 0 0 0 -0.4811 0.7900 -0.4519 H 0 0 0 0 0 0 -2.1903 1.0081 -0.0642 H 0 0 0 0 0 0 -1.3538 3.3133 0.2063 H 0 0 0 0 0 0 -2.3097 4.1366 1.4324 H 0 0 0 0 0 0 -0.5435 4.1852 1.5016 H 0 0 0 0 0 0 0.4186 4.0057 5.2304 H 0 0 0 0 0 0 -0.5188 5.7688 6.6924 H 0 0 0 0 0 0 -2.9346 6.3553 6.5584 H 0 0 0 0 0 0 -4.4145 5.1617 4.9515 H 0 0 0 0 0 0 -3.4892 3.3890 3.4875 H 0 0 0 0 0 0 0.5631 -1.0295 3.4491 H 0 0 0 0 0 0 1.5404 -2.5841 2.8839 H 0 0 0 0 0 0 2.8648 -5.1506 1.6568 H 0 0 0 0 0 0 4.0416 -4.4807 2.7998 H 0 0 0 0 0 0 3.5305 -6.7290 3.2520 H 0 0 0 0 0 0 3.2309 -8.6659 4.7231 H 0 0 0 0 0 0 1.5129 -8.6359 6.5218 H 0 0 0 0 0 0 0.0822 -6.6230 6.8354 H 0 0 0 0 0 0 0.3681 -4.6527 5.3594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00641709 > 33.0722 > 5.65127e-05 > 1 > ZINC00641709-195 $$$$ ZINC00642882 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 6.3821 -2.2402 -0.9631 C 0 0 0 0 0 0 6.8085 -0.8950 -1.1249 O 0 0 0 0 0 0 5.8702 0.1129 -1.0300 C 0 0 0 0 0 0 4.4940 -0.1161 -0.7949 C 0 0 0 0 0 0 3.5328 0.9217 -0.6894 C 0 0 0 0 0 0 4.0305 2.2459 -0.8566 C 0 0 0 0 0 0 5.4001 2.4936 -1.1044 C 0 0 0 0 0 0 6.3297 1.4344 -1.1843 C 0 0 0 0 0 0 7.6776 1.6120 -1.4161 O 0 0 0 0 0 0 8.1811 2.9350 -1.5276 C 0 0 0 0 0 0 3.0964 3.3110 -0.7844 C 0 0 0 0 0 0 1.7719 3.1288 -0.6056 N 0 0 0 0 0 0 1.3686 1.8413 -0.4440 C 0 0 0 0 0 0 2.1100 0.6403 -0.4376 C 0 0 0 0 0 0 1.2119 -0.4286 -0.2014 C 0 0 0 0 0 0 -0.0287 0.0147 -0.0989 N 0 0 0 0 0 0 0.0761 1.3751 -0.2379 N 0 0 0 0 0 0 -0.7448 1.9615 -0.1849 H 0 0 0 0 0 0 1.5475 -1.8447 -0.0682 C 0 0 0 0 0 0 0.9599 -2.7956 -0.9279 C 0 0 0 0 0 0 1.2900 -4.1603 -0.8102 C 0 0 0 0 0 0 2.2059 -4.5809 0.1738 C 0 0 0 0 0 0 2.7860 -3.6376 1.0440 C 0 0 0 0 0 0 2.4534 -2.2737 0.9255 C 0 0 0 0 0 0 3.4688 4.7317 -0.9096 C 0 0 0 0 0 0 3.0082 5.5182 -1.9830 C 0 0 0 0 0 0 3.4013 6.8662 -2.0691 C 0 0 0 0 0 0 4.2394 7.3849 -1.0688 C 0 0 0 0 0 0 4.6841 6.6491 -0.0332 N 0 0 0 0 0 0 4.2919 5.3613 0.0451 C 0 0 0 0 0 0 7.2430 -2.9025 -1.0534 H 0 0 0 0 0 0 5.9422 -2.4052 0.0215 H 0 0 0 0 0 0 5.6647 -2.5272 -1.7331 H 0 0 0 0 0 0 4.1370 -1.1269 -0.7020 H 0 0 0 0 0 0 5.7318 3.5089 -1.2461 H 0 0 0 0 0 0 7.9940 3.5122 -0.6210 H 0 0 0 0 0 0 9.2603 2.8964 -1.6757 H 0 0 0 0 0 0 7.7503 3.4546 -2.3844 H 0 0 0 0 0 0 0.2529 -2.4707 -1.6780 H 0 0 0 0 0 0 0.8365 -4.8837 -1.4724 H 0 0 0 0 0 0 2.4561 -5.6280 0.2663 H 0 0 0 0 0 0 3.4805 -3.9606 1.8061 H 0 0 0 0 0 0 2.8936 -1.5513 1.5978 H 0 0 0 0 0 0 2.3626 5.0885 -2.7353 H 0 0 0 0 0 0 3.0647 7.4924 -2.8821 H 0 0 0 0 0 0 4.5626 8.4149 -1.1022 H 0 0 0 0 0 0 4.6666 4.8056 0.8924 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 M END > ZINC00642882 > -3.58094 > 7.50091e-05 > 1 > ZINC00642882-196 $$$$ ZINC00643362 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -1.4182 3.3892 0.5430 C 0 0 0 0 0 0 -1.5342 2.1910 -0.1862 C 0 0 0 0 0 0 -0.4054 1.6540 -0.8327 C 0 0 0 0 0 0 0.8354 2.3143 -0.7529 C 0 0 0 0 0 0 0.9614 3.5211 -0.0288 C 0 0 0 0 0 0 -0.1782 4.0525 0.6250 C 0 0 0 0 0 0 2.2552 4.1126 0.0004 N 0 0 0 0 0 0 2.6555 5.2998 0.4815 C 0 0 0 0 0 0 1.9187 6.1245 1.0145 O 0 0 0 0 0 0 4.1482 5.6215 0.3327 C 0 0 2 0 0 0 4.6484 4.8064 -0.1918 H 0 0 0 0 0 0 4.7994 5.8353 1.7119 C 0 0 0 0 0 0 5.0744 7.3262 1.7585 C 0 0 0 0 0 0 5.4952 7.8814 2.7715 O 0 0 0 0 0 0 4.8225 7.9032 0.5760 N 0 0 0 0 0 0 4.3784 6.9458 -0.4263 C 0 0 0 0 0 0 4.9218 9.2910 0.3017 C 0 0 0 0 0 0 3.9751 10.1635 0.8970 C 0 0 0 0 0 0 3.9922 11.5465 0.6239 C 0 0 0 0 0 0 4.9677 12.0430 -0.2549 C 0 0 0 0 0 0 5.9041 11.1816 -0.8290 C 0 0 0 0 0 0 5.9229 9.7930 -0.5748 C 0 0 0 0 0 0 6.9537 9.0533 -1.2081 C 0 0 0 0 0 0 7.8925 9.6765 -2.0632 C 0 0 0 0 0 0 7.8316 11.0644 -2.3053 C 0 0 0 0 0 0 6.8238 11.8097 -1.6717 C 0 0 0 0 0 0 6.4828 13.2827 -1.6916 C 0 0 0 0 0 0 5.2722 13.4372 -0.7540 C 0 0 0 0 0 0 2.3509 1.5628 -1.6333 Br 0 0 0 0 0 0 -2.2818 3.8035 1.0440 H 0 0 0 0 0 0 -2.4866 1.6839 -0.2474 H 0 0 0 0 0 0 -0.4881 0.7333 -1.3912 H 0 0 0 0 0 0 -0.1323 4.9646 1.2001 H 0 0 0 0 0 0 2.9692 3.5520 -0.4414 H 0 0 0 0 0 0 4.1624 5.5483 2.5503 H 0 0 0 0 0 0 5.7408 5.2937 1.7994 H 0 0 0 0 0 0 5.1360 6.8207 -1.1985 H 0 0 0 0 0 0 3.4757 7.3169 -0.9162 H 0 0 0 0 0 0 3.2242 9.7664 1.5656 H 0 0 0 0 0 0 3.2694 12.2067 1.0801 H 0 0 0 0 0 0 7.0467 7.9939 -1.0301 H 0 0 0 0 0 0 8.6676 9.0860 -2.5292 H 0 0 0 0 0 0 8.5489 11.5447 -2.9547 H 0 0 0 0 0 0 6.2419 13.5939 -2.7083 H 0 0 0 0 0 0 7.3344 13.8681 -1.3441 H 0 0 0 0 0 0 4.4077 13.8435 -1.2794 H 0 0 0 0 0 0 5.5015 14.0895 0.0890 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00643362 > 10_R_8_16_12_11 > 34.5583 > 8.32459e-05 > 1 > 10_R_8_16_12_11 > 10_R_8_16_12_11 > ZINC00643362-197 $$$$ ZINC00643849 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.6611 4.5354 -0.1484 C 0 0 0 0 0 0 1.5320 3.4079 -0.6230 C 0 0 0 0 0 0 1.3429 1.9966 -0.5215 C 0 0 0 0 0 0 2.4417 1.4800 -1.1344 C 0 0 0 0 0 0 3.2484 2.5268 -1.5601 N 0 0 0 0 0 0 2.6627 3.7090 -1.2408 N 0 0 0 0 0 0 4.5073 2.4980 -2.2328 C 0 0 0 0 0 0 4.9757 3.6689 -2.8702 C 0 0 0 0 0 0 6.2172 3.6541 -3.5231 C 0 0 0 0 0 0 6.9610 2.4646 -3.5232 C 0 0 0 0 0 0 6.4259 1.3461 -2.8670 C 0 0 0 0 0 0 5.2346 1.3576 -2.2422 N 0 0 0 0 0 0 2.7114 0.0256 -1.2933 C 0 0 0 0 0 0 1.5113 -0.8664 -0.8879 C 0 0 0 0 0 0 0.3632 -0.1830 -0.1106 C 0 0 0 0 0 0 0.3058 1.1727 0.0408 C 0 0 0 0 0 0 -0.9617 1.9904 0.9032 Cl 0 0 0 0 0 0 -0.7157 -1.0133 0.4633 C 0 0 0 0 0 0 -0.9628 -2.2798 0.4150 N 0 0 0 0 0 0 -0.2209 -3.1175 -0.2989 N 0 0 0 0 0 0 -0.4188 -4.4462 -0.3829 C 0 0 0 0 0 0 0.4451 -5.2150 -1.1826 C 0 0 0 0 0 0 0.2323 -6.6028 -1.2649 C 0 0 0 0 0 0 -0.8334 -7.1683 -0.5462 C 0 0 0 0 0 0 -1.6424 -6.3178 0.2261 C 0 0 0 0 0 0 -1.4418 -4.9894 0.3072 N 0 0 0 0 0 0 -0.3377 4.4645 -0.5781 H 0 0 0 0 0 0 0.5642 4.5225 0.9368 H 0 0 0 0 0 0 1.0707 5.5060 -0.4296 H 0 0 0 0 0 0 4.3853 4.5734 -2.8533 H 0 0 0 0 0 0 6.5916 4.5404 -4.0139 H 0 0 0 0 0 0 7.9223 2.4092 -4.0125 H 0 0 0 0 0 0 6.9694 0.4131 -2.8448 H 0 0 0 0 0 0 3.5726 -0.2318 -0.6752 H 0 0 0 0 0 0 3.0018 -0.1925 -2.3216 H 0 0 0 0 0 0 1.9105 -1.7013 -0.3113 H 0 0 0 0 0 0 1.0769 -1.2694 -1.8037 H 0 0 0 0 0 0 -1.4436 -0.4411 1.0334 H 0 0 0 0 0 0 0.5533 -2.7559 -0.8321 H 0 0 0 0 0 0 1.2601 -4.7656 -1.7293 H 0 0 0 0 0 0 0.8769 -7.2230 -1.8701 H 0 0 0 0 0 0 -1.0308 -8.2291 -0.5824 H 0 0 0 0 0 0 -2.4717 -6.7143 0.7932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 16 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 M END > ZINC00643849 > -53.604 > 0.000213166 > 1 > ZINC00643849-198 $$$$ ZINC00643857 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.3444 5.6168 -2.8889 C 0 0 0 0 0 0 1.3665 4.5167 -2.8862 C 0 0 0 0 0 0 1.4083 3.3039 -2.1343 C 0 0 0 0 0 0 2.5666 2.7155 -2.5373 C 0 0 0 0 0 0 3.1703 3.5249 -3.4905 N 0 0 0 0 0 0 2.4154 4.6363 -3.6835 N 0 0 0 0 0 0 4.3823 3.3330 -4.2206 C 0 0 0 0 0 0 4.9655 4.4314 -4.8915 C 0 0 0 0 0 0 6.1499 4.2493 -5.6209 C 0 0 0 0 0 0 6.7235 2.9697 -5.6602 C 0 0 0 0 0 0 6.0820 1.9320 -4.9679 C 0 0 0 0 0 0 4.9474 2.1051 -4.2658 N 0 0 0 0 0 0 3.0677 1.4097 -2.0302 C 0 0 0 0 0 0 2.2603 0.8733 -0.8218 C 0 0 0 0 0 0 0.9096 1.5628 -0.5225 C 0 0 0 0 0 0 0.5365 2.7149 -1.1529 C 0 0 0 0 0 0 -0.9678 3.5302 -0.8514 Cl 0 0 0 0 0 0 0.0088 0.9776 0.4901 C 0 0 0 0 0 0 0.1343 -0.0359 1.2804 N 0 0 0 0 0 0 1.2753 -0.7609 1.3427 N 0 0 0 0 0 0 1.4542 -1.8431 2.1110 C 0 0 0 0 0 0 0.5779 -2.3378 2.8186 O 0 0 0 0 0 0 2.8056 -2.4841 1.9807 C 0 0 0 0 0 0 3.9678 -1.7177 1.7394 C 0 0 0 0 0 0 5.2007 -2.3839 1.6407 C 0 0 0 0 0 0 5.3299 -3.7173 1.7599 N 0 0 0 0 0 0 4.2246 -4.4454 2.0059 C 0 0 0 0 0 0 2.9478 -3.8773 2.1251 C 0 0 0 0 0 0 0.2123 6.0296 -1.8893 H 0 0 0 0 0 0 0.6373 6.4364 -3.5457 H 0 0 0 0 0 0 -0.6219 5.2500 -3.2340 H 0 0 0 0 0 0 4.5029 5.4067 -4.8485 H 0 0 0 0 0 0 6.6087 5.0771 -6.1414 H 0 0 0 0 0 0 7.6342 2.7845 -6.2108 H 0 0 0 0 0 0 6.4930 0.9332 -4.9754 H 0 0 0 0 0 0 3.0175 0.6852 -2.8443 H 0 0 0 0 0 0 4.1220 1.4894 -1.7625 H 0 0 0 0 0 0 2.8811 0.9971 0.0662 H 0 0 0 0 0 0 2.1144 -0.1952 -0.9831 H 0 0 0 0 0 0 -0.9361 1.5072 0.5879 H 0 0 0 0 0 0 2.0306 -0.4560 0.7493 H 0 0 0 0 0 0 3.9398 -0.6419 1.6595 H 0 0 0 0 0 0 6.1097 -1.8285 1.4626 H 0 0 0 0 0 0 4.3630 -5.5116 2.1091 H 0 0 0 0 0 0 2.0868 -4.4987 2.3299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 16 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00643857 > -49.6722 > 8.56333e-05 > 1 > ZINC00643857-199 $$$$ ZINC00644201 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -10.1609 2.5378 0.6279 C 0 0 0 0 0 0 -9.4531 1.6939 -0.2681 O 0 0 0 0 0 0 -8.0803 1.6435 -0.1664 C 0 0 0 0 0 0 -7.4048 0.7957 -1.0653 C 0 0 0 0 0 0 -6.0013 0.6823 -1.0353 C 0 0 0 0 0 0 -5.2418 1.4255 -0.1069 C 0 0 0 0 0 0 -5.9169 2.2668 0.8088 C 0 0 0 0 0 0 -7.3214 2.3791 0.7770 C 0 0 0 0 0 0 -3.7451 1.2845 -0.0829 C 0 0 0 0 0 0 -3.2065 0.2505 -0.4746 O 0 0 0 0 0 0 -3.0868 2.3907 0.2996 N 0 0 0 0 0 0 -1.6884 2.6309 0.4460 C 0 0 0 0 0 0 -0.7708 1.5657 0.6301 C 0 0 0 0 0 0 0.6017 1.8179 0.8014 C 0 0 0 0 0 0 1.0765 3.1384 0.8086 C 0 0 0 0 0 0 0.1800 4.2067 0.6396 C 0 0 0 0 0 0 -1.2031 3.9741 0.4472 C 0 0 0 0 0 0 -2.1224 5.1595 0.2850 C 0 0 0 0 0 0 -3.2526 5.1410 0.7755 O 0 0 0 0 0 0 -1.6324 6.1454 -0.4874 N 0 0 0 0 0 0 -2.2027 7.4015 -0.8321 C 0 0 0 0 0 0 -3.3080 7.9845 -0.1760 C 0 0 0 0 0 0 -3.7674 9.2425 -0.6025 C 0 0 0 0 0 0 -3.1962 9.9318 -1.6072 N 0 0 0 0 0 0 -2.1371 9.3832 -2.2283 C 0 0 0 0 0 0 -1.6023 8.1303 -1.8769 C 0 0 0 0 0 0 2.7561 3.4547 1.0321 Cl 0 0 0 0 0 0 -10.0068 2.2363 1.6649 H 0 0 0 0 0 0 -9.8692 3.5818 0.5067 H 0 0 0 0 0 0 -11.2285 2.4680 0.4200 H 0 0 0 0 0 0 -7.9723 0.2236 -1.7848 H 0 0 0 0 0 0 -5.5046 0.0204 -1.7313 H 0 0 0 0 0 0 -5.3696 2.8308 1.5506 H 0 0 0 0 0 0 -7.7936 3.0351 1.4919 H 0 0 0 0 0 0 -3.6795 3.1946 0.4706 H 0 0 0 0 0 0 -1.0989 0.5370 0.6552 H 0 0 0 0 0 0 1.2888 0.9956 0.9386 H 0 0 0 0 0 0 0.5721 5.2127 0.6775 H 0 0 0 0 0 0 -0.7395 5.9433 -0.9056 H 0 0 0 0 0 0 -3.8156 7.4990 0.6442 H 0 0 0 0 0 0 -4.6131 9.7094 -0.1194 H 0 0 0 0 0 0 -1.6990 9.9603 -3.0292 H 0 0 0 0 0 0 -0.7495 7.7521 -2.4205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00644201 > -11.0462 > 7.94207e-05 > 1 > ZINC00644201-200 $$$$ ZINC00644742 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.3917 2.1003 -0.8481 C 0 0 0 0 0 0 0.1794 1.5480 -0.6859 C 0 0 0 0 0 0 -1.1313 2.3123 -0.7916 C 0 0 0 0 0 0 -2.0244 1.7451 -1.8169 N 0 0 0 0 0 0 -1.9442 2.2146 -3.0843 C 0 0 0 0 0 0 -1.0965 3.0302 -3.4494 O 0 0 0 0 0 0 -2.9808 1.7167 -4.0531 C 0 0 0 0 0 0 -3.0780 2.3126 -5.3320 C 0 0 0 0 0 0 -4.1056 1.9432 -6.2159 C 0 0 0 0 0 0 -5.0596 0.9959 -5.8124 C 0 0 0 0 0 0 -4.9619 0.3901 -4.5462 C 0 0 0 0 0 0 -3.8941 0.7005 -3.6680 C 0 0 0 0 0 0 -3.7303 0.0950 -2.3806 N 0 3 0 0 0 0 -2.8820 0.6475 -1.4796 C 0 0 0 0 0 0 -2.9083 -0.1402 0.0642 S 0 0 0 0 0 0 -3.9914 -1.3184 -0.5768 C 0 0 0 0 0 0 -4.3252 -1.0982 -1.8946 C 0 0 0 0 0 0 -5.2179 -2.1115 -2.5873 C 0 0 0 0 0 0 -6.7078 -1.8493 -2.3153 C 0 0 0 0 0 0 -7.0262 -1.2006 -1.3205 O 0 0 0 0 0 0 -7.5723 -2.3543 -3.2137 N 0 0 0 0 0 0 -8.9912 -2.2560 -3.2551 C 0 0 0 0 0 0 -9.7935 -1.8806 -2.1491 C 0 0 0 0 0 0 -11.1952 -1.8227 -2.2743 C 0 0 0 0 0 0 -11.8108 -2.1438 -3.4980 C 0 0 0 0 0 0 -11.0224 -2.5279 -4.5980 C 0 0 0 0 0 0 -9.6208 -2.5866 -4.4753 C 0 0 0 0 0 0 1.5140 3.1507 -1.0768 H 0 0 0 0 0 0 2.2931 1.5092 -0.7565 H 0 0 0 0 0 0 0.1212 0.4931 -0.4580 H 0 0 0 0 0 0 -1.6186 2.3183 0.1828 H 0 0 0 0 0 0 -0.9223 3.3660 -0.9927 H 0 0 0 0 0 0 -2.3763 3.0785 -5.6364 H 0 0 0 0 0 0 -4.1812 2.4117 -7.1882 H 0 0 0 0 0 0 -5.8774 0.7443 -6.4738 H 0 0 0 0 0 0 -5.7552 -0.2812 -4.2799 H 0 0 0 0 0 0 -4.3385 -2.1162 0.0683 H 0 0 0 0 0 0 -5.0099 -2.1732 -3.6547 H 0 0 0 0 0 0 -5.0041 -3.1130 -2.2116 H 0 0 0 0 0 0 -7.1663 -2.8443 -3.9949 H 0 0 0 0 0 0 -9.3655 -1.6394 -1.1883 H 0 0 0 0 0 0 -11.8002 -1.5342 -1.4266 H 0 0 0 0 0 0 -12.8870 -2.0995 -3.5909 H 0 0 0 0 0 0 -11.4957 -2.7789 -5.5366 H 0 0 0 0 0 0 -9.0396 -2.8857 -5.3353 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M CHG 1 13 1 M END > ZINC00644742 > 54.7459 > 5.41442e-05 > 1 > ZINC00644742-201 $$$$ ZINC00645317 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -8.6844 -2.6780 -5.7881 C 0 0 0 0 0 0 -7.8348 -1.4955 -5.3707 C 0 0 0 0 0 0 -7.9422 -0.2699 -6.0569 C 0 0 0 0 0 0 -7.1578 0.8331 -5.6688 C 0 0 0 0 0 0 -6.2591 0.7241 -4.5799 C 0 0 0 0 0 0 -6.1511 -0.5101 -3.9032 C 0 0 0 0 0 0 -6.9364 -1.6122 -4.2920 C 0 0 0 0 0 0 -5.4203 1.7829 -4.1367 N 0 0 0 0 0 0 -5.5087 3.1034 -4.3780 C 0 0 0 0 0 0 -6.3836 3.6432 -5.0496 O 0 0 0 0 0 0 -4.4309 3.9189 -3.7228 C 0 0 0 0 0 0 -4.1896 3.7531 -2.3379 C 0 0 0 0 0 0 -3.2135 4.5323 -1.6871 C 0 0 0 0 0 0 -2.4635 5.4821 -2.4039 C 0 0 0 0 0 0 -2.6971 5.6526 -3.7818 C 0 0 0 0 0 0 -3.6728 4.8798 -4.4461 C 0 0 0 0 0 0 -3.8621 5.1202 -6.1485 Cl 0 0 0 0 0 0 -2.8934 4.2827 0.0579 S 0 0 0 0 0 0 -4.0784 3.6369 0.6449 O 0 0 0 0 0 0 -2.3773 5.5453 0.6092 O 0 0 0 0 0 0 -1.5582 3.0897 0.0527 C 0 0 0 0 0 0 -1.8523 1.7116 0.0877 C 0 0 0 0 0 0 -0.8013 0.7732 0.0469 C 0 0 0 0 0 0 0.5350 1.2159 -0.0331 C 0 0 0 0 0 0 0.8246 2.5952 -0.0700 C 0 0 0 0 0 0 -0.2240 3.5362 -0.0286 C 0 0 0 0 0 0 -8.1839 -3.6194 -5.5599 H 0 0 0 0 0 0 -9.6389 -2.6592 -5.2616 H 0 0 0 0 0 0 -8.8832 -2.6548 -6.8600 H 0 0 0 0 0 0 -8.6263 -0.1670 -6.8869 H 0 0 0 0 0 0 -7.2614 1.7500 -6.2296 H 0 0 0 0 0 0 -5.4706 -0.6248 -3.0725 H 0 0 0 0 0 0 -6.8471 -2.5470 -3.7576 H 0 0 0 0 0 0 -4.6655 1.5129 -3.5300 H 0 0 0 0 0 0 -4.7690 3.0493 -1.7565 H 0 0 0 0 0 0 -1.7198 6.0775 -1.8934 H 0 0 0 0 0 0 -2.1240 6.3805 -4.3381 H 0 0 0 0 0 0 -2.8797 1.3835 0.1569 H 0 0 0 0 0 0 -1.0186 -0.2849 0.0826 H 0 0 0 0 0 0 1.3408 0.4955 -0.0603 H 0 0 0 0 0 0 1.8505 2.9313 -0.1255 H 0 0 0 0 0 0 -0.0132 4.5960 -0.0508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00645317 > 30.0789 > 0.000123307 > 1 > ZINC00645317-202 $$$$ ZINC00645318 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.9631 0.5760 0.0646 C 0 0 0 0 0 0 0.8978 1.5911 0.4249 C 0 0 0 0 0 0 -0.3928 1.1628 0.7937 C 0 0 0 0 0 0 -1.3760 2.1095 1.1350 C 0 0 0 0 0 0 -1.0735 3.4841 1.1060 C 0 0 0 0 0 0 0.2126 3.9274 0.7292 C 0 0 0 0 0 0 1.2008 2.9681 0.3981 C 0 0 0 0 0 0 0.4459 5.3296 0.7420 N 0 0 0 0 0 0 1.4262 6.0386 0.1536 C 0 0 0 0 0 0 2.3232 5.5664 -0.5395 O 0 0 0 0 0 0 1.3366 7.5193 0.3888 C 0 0 0 0 0 0 0.1142 8.1840 0.1287 C 0 0 0 0 0 0 0.0111 9.5779 0.3011 C 0 0 0 0 0 0 1.1187 10.3274 0.7369 C 0 0 0 0 0 0 2.3380 9.6736 0.9983 C 0 0 0 0 0 0 2.4557 8.2780 0.8285 C 0 0 0 0 0 0 3.9756 7.5493 1.2170 Cl 0 0 0 0 0 0 -1.5538 10.3981 0.0049 S 0 0 0 0 0 0 -1.2707 11.7906 -0.3766 O 0 0 0 0 0 0 -2.3586 9.5298 -0.8694 O 0 0 0 0 0 0 -2.3134 10.4078 1.6264 C 0 0 0 0 0 0 -3.1458 9.3385 2.0144 C 0 0 0 0 0 0 -3.7137 9.3299 3.3045 C 0 0 0 0 0 0 -3.4437 10.3853 4.1996 C 0 0 0 0 0 0 -2.6088 11.4518 3.8081 C 0 0 0 0 0 0 -2.0399 11.4638 2.5185 C 0 0 0 0 0 0 2.6229 0.9668 -0.7110 H 0 0 0 0 0 0 2.5669 0.3370 0.9402 H 0 0 0 0 0 0 1.5169 -0.3462 -0.3085 H 0 0 0 0 0 0 -0.6322 0.1092 0.8187 H 0 0 0 0 0 0 -2.3646 1.7792 1.4189 H 0 0 0 0 0 0 -1.8449 4.1923 1.3703 H 0 0 0 0 0 0 2.2028 3.2666 0.1276 H 0 0 0 0 0 0 -0.2363 5.8783 1.2363 H 0 0 0 0 0 0 -0.7459 7.6373 -0.2323 H 0 0 0 0 0 0 1.0294 11.3973 0.8618 H 0 0 0 0 0 0 3.1925 10.2438 1.3337 H 0 0 0 0 0 0 -3.3525 8.5388 1.3176 H 0 0 0 0 0 0 -4.3604 8.5180 3.6059 H 0 0 0 0 0 0 -3.8830 10.3800 5.1876 H 0 0 0 0 0 0 -2.4084 12.2622 4.4947 H 0 0 0 0 0 0 -1.4028 12.2791 2.2060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00645318 > 31.6445 > 7.31712e-05 > 1 > ZINC00645318-203 $$$$ ZINC00645509 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -5.0375 2.5317 2.6765 C 0 0 0 0 0 0 -4.4128 2.1278 1.3467 C 0 0 0 0 0 0 -3.4593 1.1674 1.1689 C 0 0 0 0 0 0 -2.9485 0.8033 -0.2336 C 0 0 1 0 0 0 -3.1875 -0.2481 -0.4011 H 0 0 0 0 0 0 -3.6642 1.5638 -1.2489 N 0 0 0 0 0 0 -4.5884 2.4994 -1.0518 C 0 0 0 0 0 0 -5.0738 3.0227 -2.1624 N 0 0 0 0 0 0 -4.3561 2.2996 -3.0795 C 0 0 0 0 0 0 -3.5019 1.4017 -2.5824 N 0 0 0 0 0 0 -4.9390 2.8120 0.2532 N 0 0 0 0 0 0 -1.4411 1.0036 -0.3760 C 0 0 0 0 0 0 -0.5995 -0.0956 -0.6521 C 0 0 0 0 0 0 0.7932 0.0872 -0.7594 C 0 0 0 0 0 0 1.3516 1.3690 -0.5889 C 0 0 0 0 0 0 0.5169 2.4681 -0.3133 C 0 0 0 0 0 0 -0.8745 2.2870 -0.2086 C 0 0 0 0 0 0 1.2658 4.1990 -0.0693 Br 0 0 0 0 0 0 -2.9195 0.3909 2.2818 C 0 0 0 0 0 0 -2.9664 -0.8361 2.3408 O 0 0 0 0 0 0 -2.3075 1.1725 3.1904 N 0 0 0 0 0 0 -1.6511 0.8119 4.3973 C 0 0 0 0 0 0 -1.8686 -0.4109 5.0748 C 0 0 0 0 0 0 -1.1936 -0.6896 6.2790 C 0 0 0 0 0 0 -0.2931 0.2521 6.8337 C 0 0 0 0 0 0 -0.0902 1.4717 6.1604 C 0 0 0 0 0 0 -0.7632 1.7533 4.9566 C 0 0 0 0 0 0 0.4074 0.0618 8.0042 O 0 0 0 0 0 0 0.2397 -1.1693 8.6917 C 0 0 0 0 0 0 -5.8949 3.1922 2.5401 H 0 0 0 0 0 0 -5.3897 1.6531 3.2195 H 0 0 0 0 0 0 -4.3176 3.0567 3.3050 H 0 0 0 0 0 0 -4.4713 2.4360 -4.1453 H 0 0 0 0 0 0 -5.6640 3.5055 0.3671 H 0 0 0 0 0 0 -1.0183 -1.0845 -0.7781 H 0 0 0 0 0 0 1.4336 -0.7572 -0.9697 H 0 0 0 0 0 0 2.4193 1.5114 -0.6679 H 0 0 0 0 0 0 -1.5045 3.1393 -0.0005 H 0 0 0 0 0 0 -2.2755 2.1496 2.9489 H 0 0 0 0 0 0 -2.5553 -1.1518 4.6939 H 0 0 0 0 0 0 -1.3886 -1.6363 6.7582 H 0 0 0 0 0 0 0.5929 2.1985 6.5750 H 0 0 0 0 0 0 -0.5804 2.6982 4.4662 H 0 0 0 0 0 0 -0.7932 -1.3085 9.0136 H 0 0 0 0 0 0 0.5439 -2.0156 8.0742 H 0 0 0 0 0 0 0.8656 -1.1712 9.5840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00645509 > 4_S_6_3_12_5 > 26.7916 > 9.69232e-05 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC00645509-204 $$$$ ZINC00645522 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.1601 -4.8105 -0.9350 C 0 0 0 0 0 0 0.3056 -4.4419 0.4739 C 0 0 0 0 0 0 1.0459 -3.2327 0.3906 O 0 0 0 0 0 0 1.2687 -2.5262 1.5512 C 0 0 0 0 0 0 1.2154 -3.1209 2.8356 C 0 0 0 0 0 0 1.4070 -2.3436 3.9926 C 0 0 0 0 0 0 1.6523 -0.9643 3.8800 C 0 0 0 0 0 0 1.7158 -0.3659 2.6089 C 0 0 0 0 0 0 1.5410 -1.1404 1.4381 C 0 0 0 0 0 0 1.5738 -0.4713 0.0557 C 0 0 1 0 0 0 1.8130 -1.2142 -0.7062 H 0 0 0 0 0 0 0.2166 0.1462 -0.3163 C 0 0 0 0 0 0 0.0870 1.4784 -0.5643 C 0 0 0 0 0 0 1.1873 2.3273 -0.4665 N 0 0 0 0 0 0 2.4699 1.8415 -0.2585 C 0 0 0 0 0 0 2.6224 0.5398 -0.0268 N 0 0 0 0 0 0 3.9438 0.2873 0.1200 N 0 0 0 0 0 0 4.4794 1.5011 -0.0288 C 0 0 0 0 0 0 3.5997 2.5253 -0.2650 N 0 0 0 0 0 0 -1.2011 2.1712 -0.9862 C 0 0 0 0 0 0 -0.9019 -0.7605 -0.5379 C 0 0 0 0 0 0 -1.2136 -1.2268 -1.6324 O 0 0 0 0 0 0 -1.5504 -1.0095 0.6129 N 0 0 0 0 0 0 -2.5945 -1.9360 0.8627 C 0 0 0 0 0 0 -2.7138 -2.4362 2.1771 C 0 0 0 0 0 0 -3.7286 -3.3583 2.4983 C 0 0 0 0 0 0 -4.6371 -3.7794 1.5104 C 0 0 0 0 0 0 -4.5338 -3.2754 0.2013 C 0 0 0 0 0 0 -3.5198 -2.3534 -0.1241 C 0 0 0 0 0 0 -5.6106 -4.6662 1.8209 F 0 0 0 0 0 0 0.6889 -4.9421 -1.6058 H 0 0 0 0 0 0 -0.7327 -5.7377 -0.9286 H 0 0 0 0 0 0 -0.7957 -4.0275 -1.3504 H 0 0 0 0 0 0 0.9300 -5.2375 0.8824 H 0 0 0 0 0 0 -0.5653 -4.3242 1.1208 H 0 0 0 0 0 0 1.0318 -4.1779 2.9544 H 0 0 0 0 0 0 1.3682 -2.8081 4.9673 H 0 0 0 0 0 0 1.8003 -0.3661 4.7680 H 0 0 0 0 0 0 1.9075 0.6951 2.5390 H 0 0 0 0 0 0 1.1070 3.3113 -0.6757 H 0 0 0 0 0 0 5.5468 1.6559 0.0365 H 0 0 0 0 0 0 -1.9773 2.0314 -0.2326 H 0 0 0 0 0 0 -1.0643 3.2439 -1.1275 H 0 0 0 0 0 0 -1.5649 1.7574 -1.9284 H 0 0 0 0 0 0 -1.1198 -0.5979 1.4263 H 0 0 0 0 0 0 -2.0196 -2.1290 2.9462 H 0 0 0 0 0 0 -3.8139 -3.7467 3.5022 H 0 0 0 0 0 0 -5.2358 -3.5967 -0.5536 H 0 0 0 0 0 0 -3.4713 -1.9769 -1.1352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00645522 > 10_S_16_12_9_11 > 23.5732 > 0.000121056 > 1 > 10_S_16_12_9_11 > 10_S_16_12_9_11 > ZINC00645522-205 $$$$ ZINC00645523 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.2714 4.0162 -0.7870 C 0 0 0 0 0 0 -2.6734 4.2782 0.5955 C 0 0 0 0 0 0 -1.2671 4.4118 0.4488 O 0 0 0 0 0 0 -0.4834 4.3061 1.5760 C 0 0 0 0 0 0 -0.9833 4.5245 2.8832 C 0 0 0 0 0 0 -0.1500 4.3597 4.0048 C 0 0 0 0 0 0 1.1906 3.9737 3.8338 C 0 0 0 0 0 0 1.6988 3.7629 2.5395 C 0 0 0 0 0 0 0.8747 3.9414 1.4036 C 0 0 0 0 0 0 1.4280 3.6716 -0.0038 C 0 0 2 0 0 0 0.8322 4.2098 -0.7419 H 0 0 0 0 0 0 1.3702 2.1796 -0.3678 C 0 0 0 0 0 0 2.4981 1.4770 -0.6636 C 0 0 0 0 0 0 3.7470 2.0929 -0.6238 N 0 0 0 0 0 0 3.8830 3.4593 -0.4270 C 0 0 0 0 0 0 2.7919 4.1690 -0.1492 N 0 0 0 0 0 0 3.1515 5.4677 -0.0234 N 0 0 0 0 0 0 4.4692 5.4150 -0.2309 C 0 0 0 0 0 0 4.9921 4.1738 -0.4859 N 0 0 0 0 0 0 2.5359 0.0138 -1.0818 C 0 0 0 0 0 0 0.0559 1.5723 -0.5285 C 0 0 0 0 0 0 -0.5481 1.4928 -1.5969 O 0 0 0 0 0 0 -0.4008 1.1037 0.6457 N 0 0 0 0 0 0 -1.6793 0.5737 0.9549 C 0 0 0 0 0 0 -2.5043 -0.0774 0.0064 C 0 0 0 0 0 0 -3.7623 -0.5815 0.3902 C 0 0 0 0 0 0 -4.2014 -0.4478 1.7198 C 0 0 0 0 0 0 -3.3806 0.1867 2.6697 C 0 0 0 0 0 0 -2.1219 0.6915 2.2899 C 0 0 0 0 0 0 -5.4108 -0.9312 2.0864 F 0 0 0 0 0 0 -4.3545 3.9091 -0.7318 H 0 0 0 0 0 0 -3.0470 4.8340 -1.4718 H 0 0 0 0 0 0 -2.8660 3.0996 -1.2174 H 0 0 0 0 0 0 -2.9210 3.4467 1.2574 H 0 0 0 0 0 0 -3.0953 5.1902 1.0197 H 0 0 0 0 0 0 -2.0072 4.8243 3.0466 H 0 0 0 0 0 0 -0.5404 4.5327 4.9973 H 0 0 0 0 0 0 1.8320 3.8473 4.6945 H 0 0 0 0 0 0 2.7321 3.4687 2.4245 H 0 0 0 0 0 0 4.5856 1.5877 -0.8686 H 0 0 0 0 0 0 5.0794 6.3061 -0.1964 H 0 0 0 0 0 0 1.9629 -0.1348 -1.9988 H 0 0 0 0 0 0 3.5524 -0.3351 -1.2673 H 0 0 0 0 0 0 2.1035 -0.6191 -0.3057 H 0 0 0 0 0 0 0.1938 1.3128 1.4325 H 0 0 0 0 0 0 -2.1903 -0.2030 -1.0194 H 0 0 0 0 0 0 -4.3926 -1.0735 -0.3354 H 0 0 0 0 0 0 -3.7217 0.2846 3.6894 H 0 0 0 0 0 0 -1.5071 1.1828 3.0305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00645523 > 10_R_16_12_9_11 > 23.5736 > 0.000132234 > 1 > 10_R_16_12_9_11 > 10_R_16_12_9_11 > ZINC00645523-206 $$$$ ZINC00645827 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 9.1939 5.3533 -1.3444 C 0 0 0 0 0 0 7.8991 6.1377 -1.2423 C 0 0 0 0 0 0 6.6954 5.4682 -0.9392 C 0 0 0 0 0 0 5.4875 6.1857 -0.8414 C 0 0 0 0 0 0 5.4713 7.5877 -1.0360 C 0 0 0 0 0 0 6.6770 8.2494 -1.3536 C 0 0 0 0 0 0 7.8854 7.5349 -1.4530 C 0 0 0 0 0 0 9.3385 8.3881 -1.8342 Cl 0 0 0 0 0 0 4.1948 8.3745 -0.9520 C 0 0 0 0 0 0 4.0531 9.4073 -1.6050 O 0 0 0 0 0 0 3.2917 7.8886 -0.0863 N 0 0 0 0 0 0 1.9705 8.3398 0.1960 C 0 0 0 0 0 0 1.6448 9.7172 0.1425 C 0 0 0 0 0 0 0.3516 10.1641 0.4658 C 0 0 0 0 0 0 -0.6308 9.2430 0.8647 C 0 0 0 0 0 0 -0.3199 7.8727 0.9319 C 0 0 0 0 0 0 0.9710 7.3999 0.5895 C 0 0 0 0 0 0 1.2556 5.9185 0.6712 C 0 0 0 0 0 0 2.3580 5.5194 1.0517 O 0 0 0 0 0 0 0.2572 5.1440 0.2122 N 0 0 0 0 0 0 0.1602 3.7328 0.1528 C 0 0 0 0 0 0 -1.0040 3.2367 -0.4717 C 0 0 0 0 0 0 -1.1967 1.8476 -0.5766 C 0 0 0 0 0 0 -0.2203 0.9892 -0.0504 C 0 0 0 0 0 0 0.9073 1.5604 0.5581 C 0 0 0 0 0 0 1.0873 2.8907 0.6562 N 0 0 0 0 0 0 9.9193 5.7251 -0.6202 H 0 0 0 0 0 0 9.0366 4.2921 -1.1518 H 0 0 0 0 0 0 9.6209 5.4571 -2.3423 H 0 0 0 0 0 0 6.6896 4.3990 -0.7827 H 0 0 0 0 0 0 4.5790 5.6417 -0.6212 H 0 0 0 0 0 0 6.6767 9.3172 -1.5220 H 0 0 0 0 0 0 3.5425 7.0077 0.3477 H 0 0 0 0 0 0 2.3854 10.4537 -0.1346 H 0 0 0 0 0 0 0.1211 11.2188 0.4203 H 0 0 0 0 0 0 -1.6193 9.5911 1.1297 H 0 0 0 0 0 0 -1.0859 7.1887 1.2677 H 0 0 0 0 0 0 -0.5332 5.6513 -0.1441 H 0 0 0 0 0 0 -1.7523 3.9016 -0.8770 H 0 0 0 0 0 0 -2.0800 1.4483 -1.0534 H 0 0 0 0 0 0 -0.3284 -0.0838 -0.1095 H 0 0 0 0 0 0 1.6829 0.9363 0.9769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC00645827 > -16.5629 > 7.74016e-05 > 1 > ZINC00645827-207 $$$$ ZINC00646329 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -5.5393 -4.5912 -5.0501 C 0 0 0 0 0 0 -5.3647 -3.3604 -4.3928 C 0 0 0 0 0 0 -6.3679 -2.8681 -3.5363 C 0 0 0 0 0 0 -7.5635 -3.6001 -3.3240 C 0 0 0 0 0 0 -7.7272 -4.8436 -3.9925 C 0 0 0 0 0 0 -6.7186 -5.3313 -4.8494 C 0 0 0 0 0 0 -8.8997 -5.6014 -3.8051 C 0 0 0 0 0 0 -9.9164 -5.1276 -2.9589 C 0 0 0 0 0 0 -9.7651 -3.8975 -2.2946 C 0 0 0 0 0 0 -8.5887 -3.1267 -2.4597 C 0 0 0 0 0 0 -8.4217 -1.8662 -1.8199 N 0 0 0 0 0 0 -8.9533 -1.4122 -0.6710 C 0 0 0 0 0 0 -9.7582 -2.0259 0.0254 O 0 0 0 0 0 0 -8.4741 -0.0302 -0.2310 C 0 0 0 0 0 0 -7.0632 -0.0770 0.1555 N 0 0 0 0 0 0 -6.0714 0.2435 -0.7168 C 0 0 0 0 0 0 -6.2965 0.4621 -1.9091 O 0 0 0 0 0 0 -4.6948 0.2440 -0.1422 C 0 0 0 0 0 0 -3.4452 0.5303 -0.7817 C 0 0 0 0 0 0 -2.3873 0.4026 0.0874 C 0 0 0 0 0 0 -2.8981 -0.0712 1.6892 S 0 0 0 0 0 0 -4.5582 -0.0898 1.1741 C 0 0 0 0 0 0 -5.6250 -0.4140 1.9905 N 0 0 0 0 0 0 -6.7934 -0.4072 1.5315 N 0 0 0 0 0 0 -0.9521 0.6233 -0.2594 C 0 0 0 0 0 0 -0.7307 0.6180 -1.7824 C 0 0 0 0 0 0 -1.8197 1.4270 -2.5148 C 0 0 0 0 0 0 -3.2423 0.9000 -2.2286 C 0 0 0 0 0 0 -4.7689 -4.9690 -5.7066 H 0 0 0 0 0 0 -4.4583 -2.7920 -4.5438 H 0 0 0 0 0 0 -6.1901 -1.9229 -3.0487 H 0 0 0 0 0 0 -6.8447 -6.2768 -5.3567 H 0 0 0 0 0 0 -9.0264 -6.5475 -4.3111 H 0 0 0 0 0 0 -10.8179 -5.7062 -2.8195 H 0 0 0 0 0 0 -10.5735 -3.5581 -1.6643 H 0 0 0 0 0 0 -7.7337 -1.2568 -2.2409 H 0 0 0 0 0 0 -9.0729 0.2973 0.6200 H 0 0 0 0 0 0 -8.6605 0.6955 -1.0245 H 0 0 0 0 0 0 -0.3273 -0.1356 0.2130 H 0 0 0 0 0 0 -0.6356 1.5828 0.1509 H 0 0 0 0 0 0 -0.7619 -0.4110 -2.1433 H 0 0 0 0 0 0 0.2634 0.9980 -2.0202 H 0 0 0 0 0 0 -1.7563 2.4632 -2.1796 H 0 0 0 0 0 0 -1.6350 1.4427 -3.5893 H 0 0 0 0 0 0 -3.9715 1.6475 -2.5428 H 0 0 0 0 0 0 -3.4274 0.0219 -2.8483 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 28 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00646329 > 8.82042 > 0.000127096 > 1 > ZINC00646329-208 $$$$ ZINC00646418 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.5784 0.5100 -3.6037 C 0 0 0 0 0 0 2.7485 -0.0500 -2.4600 C 0 0 0 0 0 0 1.6083 -0.8271 -2.7550 C 0 0 0 0 0 0 0.8143 -1.3497 -1.7175 C 0 0 0 0 0 0 1.1587 -1.1000 -0.3770 C 0 0 0 0 0 0 2.2948 -0.3269 -0.0734 C 0 0 0 0 0 0 3.0934 0.2113 -1.1106 C 0 0 0 0 0 0 4.2651 0.9705 -0.8528 N 0 0 0 0 0 0 4.5596 1.7459 0.2055 C 0 0 0 0 0 0 3.8113 1.9327 1.1628 O 0 0 0 0 0 0 5.8535 2.4007 0.0450 C 0 0 0 0 0 0 7.0199 1.6945 0.0069 C 0 0 0 0 0 0 8.2416 2.3541 -0.1062 N 0 0 0 0 0 0 8.3353 3.7381 -0.1069 C 0 0 0 0 0 0 9.4338 4.4699 -0.1372 N 0 0 0 0 0 0 8.8689 5.7183 -0.1006 C 0 0 0 0 0 0 7.5352 5.7596 -0.0492 N 0 0 0 0 0 0 7.2100 4.4463 -0.0675 N 0 0 0 0 0 0 5.8469 3.9350 -0.0252 C 0 0 1 0 0 0 5.3993 4.2986 0.9011 H 0 0 0 0 0 0 5.0421 4.4583 -1.2134 C 0 0 0 0 0 0 3.9496 5.3279 -1.0075 C 0 0 0 0 0 0 3.1884 5.7813 -2.1029 C 0 0 0 0 0 0 3.5125 5.3638 -3.4086 C 0 0 0 0 0 0 4.6018 4.4981 -3.6189 C 0 0 0 0 0 0 5.3680 4.0519 -2.5267 C 0 0 0 0 0 0 5.0295 3.9072 -5.3750 Br 0 0 0 0 0 0 7.1468 0.1804 0.1165 C 0 0 0 0 0 0 3.6271 1.5974 -3.5407 H 0 0 0 0 0 0 4.5923 0.1108 -3.5757 H 0 0 0 0 0 0 3.1462 0.2554 -4.5718 H 0 0 0 0 0 0 1.3328 -1.0258 -3.7806 H 0 0 0 0 0 0 -0.0586 -1.9427 -1.9499 H 0 0 0 0 0 0 0.5533 -1.5024 0.4220 H 0 0 0 0 0 0 2.5420 -0.1619 0.9651 H 0 0 0 0 0 0 4.9355 1.0012 -1.6023 H 0 0 0 0 0 0 9.1141 1.8462 -0.1078 H 0 0 0 0 0 0 9.4594 6.6233 -0.1076 H 0 0 0 0 0 0 3.6874 5.6464 -0.0080 H 0 0 0 0 0 0 2.3516 6.4451 -1.9402 H 0 0 0 0 0 0 2.9257 5.7043 -4.2490 H 0 0 0 0 0 0 6.2041 3.3910 -2.7021 H 0 0 0 0 0 0 6.7234 -0.3126 -0.7591 H 0 0 0 0 0 0 8.1868 -0.1374 0.2012 H 0 0 0 0 0 0 6.6223 -0.1857 1.0008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00646418 > 19_S_18_11_21_20 > 23.8067 > 5.16695e-05 > 1 > 19_S_18_11_21_20 > 19_S_18_11_21_20 > ZINC00646418-209 $$$$ ZINC00646419 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.0074 7.0063 -1.4916 C 0 0 0 0 0 0 4.4785 7.3285 -0.0833 C 0 0 0 0 0 0 4.9110 8.6380 0.2155 C 0 0 0 0 0 0 5.3392 8.9677 1.5148 C 0 0 0 0 0 0 5.3398 7.9873 2.5232 C 0 0 0 0 0 0 4.9115 6.6784 2.2337 C 0 0 0 0 0 0 4.4703 6.3407 0.9323 C 0 0 0 0 0 0 4.0613 5.0257 0.5890 N 0 0 0 0 0 0 3.4689 4.0993 1.3615 C 0 0 0 0 0 0 3.1743 4.2625 2.5437 O 0 0 0 0 0 0 3.1537 2.8949 0.6030 C 0 0 0 0 0 0 4.1287 2.0656 0.1331 C 0 0 0 0 0 0 3.7939 0.8906 -0.5365 N 0 0 0 0 0 0 2.4791 0.4671 -0.6669 C 0 0 0 0 0 0 2.0461 -0.6612 -1.1985 N 0 0 0 0 0 0 0.6987 -0.4908 -1.0118 C 0 0 0 0 0 0 0.3257 0.6458 -0.4185 N 0 0 0 0 0 0 1.5131 1.2606 -0.2121 N 0 0 0 0 0 0 1.6666 2.5652 0.4180 C 0 0 2 0 0 0 1.2220 2.4909 1.4118 H 0 0 0 0 0 0 0.9390 3.6436 -0.3834 C 0 0 0 0 0 0 1.2504 3.8571 -1.7458 C 0 0 0 0 0 0 0.5976 4.8713 -2.4728 C 0 0 0 0 0 0 -0.3663 5.6803 -1.8406 C 0 0 0 0 0 0 -0.6788 5.4740 -0.4838 C 0 0 0 0 0 0 -0.0281 4.4591 0.2430 C 0 0 0 0 0 0 -1.9776 6.5714 0.3680 Br 0 0 0 0 0 0 5.6278 2.2738 0.3035 C 0 0 0 0 0 0 2.9890 6.6160 -1.4716 H 0 0 0 0 0 0 4.0089 7.8945 -2.1240 H 0 0 0 0 0 0 4.6591 6.2647 -1.9535 H 0 0 0 0 0 0 4.9138 9.4009 -0.5495 H 0 0 0 0 0 0 5.6667 9.9728 1.7383 H 0 0 0 0 0 0 5.6697 8.2366 3.5212 H 0 0 0 0 0 0 4.9322 5.9417 3.0237 H 0 0 0 0 0 0 4.1330 4.7860 -0.3855 H 0 0 0 0 0 0 4.5049 0.2511 -0.8602 H 0 0 0 0 0 0 -0.0283 -1.2280 -1.3214 H 0 0 0 0 0 0 1.9871 3.2379 -2.2384 H 0 0 0 0 0 0 0.8319 5.0276 -3.5159 H 0 0 0 0 0 0 -0.8710 6.4590 -2.3933 H 0 0 0 0 0 0 -0.2725 4.3169 1.2860 H 0 0 0 0 0 0 6.2030 1.4196 -0.0561 H 0 0 0 0 0 0 5.9652 3.1527 -0.2468 H 0 0 0 0 0 0 5.8777 2.4149 1.3564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00646419 > 19_R_18_11_21_20 > 24.8605 > 9.07507e-05 > 1 > 19_R_18_11_21_20 > 19_R_18_11_21_20 > ZINC00646419-210 $$$$ ZINC00646422 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.5272 0.5395 -3.5942 C 0 0 0 0 0 0 2.7160 -0.0329 -2.4432 C 0 0 0 0 0 0 1.5721 -0.8086 -2.7273 C 0 0 0 0 0 0 0.7957 -1.3425 -1.6823 C 0 0 0 0 0 0 1.1617 -1.1058 -0.3451 C 0 0 0 0 0 0 2.3018 -0.3343 -0.0524 C 0 0 0 0 0 0 3.0827 0.2152 -1.0972 C 0 0 0 0 0 0 4.2576 0.9729 -0.8506 N 0 0 0 0 0 0 4.5642 1.7426 0.2082 C 0 0 0 0 0 0 3.8267 1.9245 1.1749 O 0 0 0 0 0 0 5.8569 2.3967 0.0372 C 0 0 0 0 0 0 7.0228 1.6901 -0.0016 C 0 0 0 0 0 0 8.2446 2.3493 -0.1181 N 0 0 0 0 0 0 8.3385 3.7334 -0.1147 C 0 0 0 0 0 0 9.4372 4.4651 -0.1414 N 0 0 0 0 0 0 8.8723 5.7135 -0.1016 C 0 0 0 0 0 0 7.5386 5.7548 -0.0515 N 0 0 0 0 0 0 7.2133 4.4417 -0.0742 N 0 0 0 0 0 0 5.8499 3.9302 -0.0369 C 0 0 1 0 0 0 5.3986 4.2972 0.8863 H 0 0 0 0 0 0 5.0486 4.4466 -1.2305 C 0 0 0 0 0 0 3.9062 5.2504 -1.0271 C 0 0 0 0 0 0 3.1495 5.6981 -2.1279 C 0 0 0 0 0 0 3.5293 5.3420 -3.4367 C 0 0 0 0 0 0 4.6676 4.5416 -3.6452 C 0 0 0 0 0 0 5.4264 4.0976 -2.5469 C 0 0 0 0 0 0 5.0276 4.1870 -4.9006 F 0 0 0 0 0 0 7.1489 0.1763 0.1122 C 0 0 0 0 0 0 3.5870 1.6256 -3.5153 H 0 0 0 0 0 0 4.5378 0.1311 -3.5924 H 0 0 0 0 0 0 3.0733 0.3034 -4.5570 H 0 0 0 0 0 0 1.2801 -0.9974 -3.7502 H 0 0 0 0 0 0 -0.0802 -1.9343 -1.9062 H 0 0 0 0 0 0 0.5699 -1.5170 0.4596 H 0 0 0 0 0 0 2.5661 -0.1791 0.9834 H 0 0 0 0 0 0 4.9172 1.0111 -1.6094 H 0 0 0 0 0 0 9.1169 1.8411 -0.1195 H 0 0 0 0 0 0 9.4629 6.6184 -0.1051 H 0 0 0 0 0 0 3.6019 5.5218 -0.0256 H 0 0 0 0 0 0 2.2747 6.3116 -1.9675 H 0 0 0 0 0 0 2.9495 5.6800 -4.2828 H 0 0 0 0 0 0 6.2993 3.4862 -2.7218 H 0 0 0 0 0 0 6.7175 -0.3188 -0.7583 H 0 0 0 0 0 0 8.1892 -0.1426 0.1893 H 0 0 0 0 0 0 6.6311 -0.1861 1.0018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00646422 > 19_S_18_11_21_20 > 24.154 > 7.73492e-05 > 1 > 19_S_18_11_21_20 > 19_S_18_11_21_20 > ZINC00646422-211 $$$$ ZINC00646423 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.0460 7.0050 -1.4850 C 0 0 0 0 0 0 4.5019 7.3271 -0.0717 C 0 0 0 0 0 0 4.9435 8.6333 0.2284 C 0 0 0 0 0 0 5.3586 8.9630 1.5319 C 0 0 0 0 0 0 5.3370 7.9859 2.5433 C 0 0 0 0 0 0 4.8995 6.6803 2.2526 C 0 0 0 0 0 0 4.4711 6.3427 0.9467 C 0 0 0 0 0 0 4.0538 5.0306 0.6016 N 0 0 0 0 0 0 3.4545 4.1058 1.3709 C 0 0 0 0 0 0 3.1534 4.2700 2.5514 O 0 0 0 0 0 0 3.1427 2.9009 0.6115 C 0 0 0 0 0 0 4.1204 2.0735 0.1436 C 0 0 0 0 0 0 3.7894 0.8970 -0.5253 N 0 0 0 0 0 0 2.4761 0.4686 -0.6541 C 0 0 0 0 0 0 2.0471 -0.6631 -1.1815 N 0 0 0 0 0 0 0.6991 -0.4971 -0.9944 C 0 0 0 0 0 0 0.3224 0.6397 -0.4040 N 0 0 0 0 0 0 1.5075 1.2599 -0.2008 N 0 0 0 0 0 0 1.6566 2.5675 0.4242 C 0 0 2 0 0 0 1.2093 2.4972 1.4171 H 0 0 0 0 0 0 0.9277 3.6382 -0.3861 C 0 0 0 0 0 0 1.2697 3.8697 -1.7383 C 0 0 0 0 0 0 0.6126 4.8746 -2.4745 C 0 0 0 0 0 0 -0.3871 5.6550 -1.8619 C 0 0 0 0 0 0 -0.7312 5.4299 -0.5160 C 0 0 0 0 0 0 -0.0753 4.4254 0.2202 C 0 0 0 0 0 0 -1.6914 6.1819 0.0701 F 0 0 0 0 0 0 5.6190 2.2843 0.3165 C 0 0 0 0 0 0 3.0238 6.6241 -1.4771 H 0 0 0 0 0 0 4.0639 7.8911 -2.1200 H 0 0 0 0 0 0 4.6967 6.2559 -1.9362 H 0 0 0 0 0 0 4.9634 9.3935 -0.5389 H 0 0 0 0 0 0 5.6932 9.9656 1.7563 H 0 0 0 0 0 0 5.6570 8.2351 3.5445 H 0 0 0 0 0 0 4.9036 5.9463 3.0452 H 0 0 0 0 0 0 4.1297 4.7902 -0.3724 H 0 0 0 0 0 0 4.5023 0.2589 -0.8472 H 0 0 0 0 0 0 -0.0253 -1.2379 -1.3012 H 0 0 0 0 0 0 2.0327 3.2711 -2.2159 H 0 0 0 0 0 0 0.8702 5.0453 -3.5096 H 0 0 0 0 0 0 -0.8966 6.4262 -2.4203 H 0 0 0 0 0 0 -0.3464 4.2690 1.2543 H 0 0 0 0 0 0 6.1961 1.4298 -0.0392 H 0 0 0 0 0 0 5.9564 3.1619 -0.2358 H 0 0 0 0 0 0 5.8665 2.4289 1.3695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00646423 > 19_R_18_11_21_20 > 24.8623 > 7.06063e-05 > 1 > 19_R_18_11_21_20 > 19_R_18_11_21_20 > ZINC00646423-212 $$$$ ZINC00646424 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 7.9520 2.7353 -2.4959 C 0 0 0 0 0 0 7.1558 2.9783 -1.2216 C 0 0 0 0 0 0 6.1035 3.8340 -1.1056 C 0 0 0 0 0 0 5.3901 4.0468 0.2379 C 0 0 2 0 0 0 5.4959 5.1003 0.5014 H 0 0 0 0 0 0 6.0508 3.2803 1.2864 N 0 0 0 0 0 0 7.0710 2.4372 1.1475 C 0 0 0 0 0 0 7.4655 1.8765 2.2760 N 0 0 0 0 0 0 6.5865 2.4762 3.1402 C 0 0 0 0 0 0 5.7195 3.3343 2.5970 N 0 0 0 0 0 0 7.5982 2.2465 -0.1216 N 0 0 0 0 0 0 3.9061 3.6905 0.1537 C 0 0 0 0 0 0 2.9281 4.7029 0.2308 C 0 0 0 0 0 0 1.5654 4.3837 0.0791 C 0 0 0 0 0 0 1.1539 3.0556 -0.1460 C 0 0 0 0 0 0 2.1377 2.0385 -0.2146 C 0 0 0 0 0 0 3.5017 2.3559 -0.0676 C 0 0 0 0 0 0 -0.1982 2.8385 -0.2920 O 0 0 0 0 0 0 -0.6495 1.5016 -0.4511 C 0 0 0 0 0 0 5.6992 4.6713 -2.2276 C 0 0 0 0 0 0 6.2638 5.7125 -2.5573 O 0 0 0 0 0 0 4.6221 4.1582 -2.8466 N 0 0 0 0 0 0 3.8764 4.6993 -3.9234 C 0 0 0 0 0 0 2.5099 4.3559 -4.0053 C 0 0 0 0 0 0 1.7164 4.8445 -5.0612 C 0 0 0 0 0 0 2.2858 5.6715 -6.0474 C 0 0 0 0 0 0 3.6505 6.0082 -5.9788 C 0 0 0 0 0 0 4.4469 5.5223 -4.9235 C 0 0 0 0 0 0 1.3130 6.2668 -7.3406 Cl 0 0 0 0 0 0 8.7465 2.0022 -2.3514 H 0 0 0 0 0 0 7.3019 2.3688 -3.2914 H 0 0 0 0 0 0 8.4158 3.6624 -2.8374 H 0 0 0 0 0 0 6.5883 2.2758 4.2020 H 0 0 0 0 0 0 8.3917 1.6265 -0.1917 H 0 0 0 0 0 0 3.2163 5.7318 0.3933 H 0 0 0 0 0 0 0.8237 5.1674 0.1346 H 0 0 0 0 0 0 1.8714 1.0059 -0.3804 H 0 0 0 0 0 0 4.2394 1.5681 -0.1274 H 0 0 0 0 0 0 -0.3698 0.8818 0.4020 H 0 0 0 0 0 0 -1.7373 1.4952 -0.5199 H 0 0 0 0 0 0 -0.2590 1.0556 -1.3667 H 0 0 0 0 0 0 4.2152 3.3583 -2.3858 H 0 0 0 0 0 0 2.0545 3.7276 -3.2526 H 0 0 0 0 0 0 0.6688 4.5874 -5.1152 H 0 0 0 0 0 0 4.0879 6.6398 -6.7378 H 0 0 0 0 0 0 5.4938 5.7881 -4.8992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00646424 > 4_R_6_3_12_5 > 28.0839 > 0.000112357 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC00646424-213 $$$$ ZINC00646425 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -5.3873 1.5579 2.3365 C 0 0 0 0 0 0 -4.4560 1.6512 1.1344 C 0 0 0 0 0 0 -3.1677 1.2047 1.0872 C 0 0 0 0 0 0 -2.3381 1.2989 -0.2010 C 0 0 1 0 0 0 -2.0446 0.2847 -0.4766 H 0 0 0 0 0 0 -3.1553 1.8112 -1.2933 N 0 0 0 0 0 0 -4.4103 2.2462 -1.2237 C 0 0 0 0 0 0 -4.9039 2.6609 -2.3759 N 0 0 0 0 0 0 -3.8189 2.4225 -3.1793 C 0 0 0 0 0 0 -2.7447 1.9045 -2.5791 N 0 0 0 0 0 0 -5.0507 2.2127 0.0065 N 0 0 0 0 0 0 -1.0839 2.1514 -0.0119 C 0 0 0 0 0 0 0.1890 1.5457 -0.0044 C 0 0 0 0 0 0 1.3434 2.3251 0.2008 C 0 0 0 0 0 0 1.2513 3.7165 0.3997 C 0 0 0 0 0 0 -0.0292 4.3231 0.3935 C 0 0 0 0 0 0 -1.1855 3.5448 0.1923 C 0 0 0 0 0 0 2.4326 4.3985 0.5920 O 0 0 0 0 0 0 2.3749 5.8085 0.7472 C 0 0 0 0 0 0 -2.5350 0.5499 2.2275 C 0 0 0 0 0 0 -2.1251 -0.6089 2.2091 O 0 0 0 0 0 0 -2.4011 1.3860 3.2730 N 0 0 0 0 0 0 -1.8353 1.1401 4.5519 C 0 0 0 0 0 0 -1.7277 -0.1517 5.1226 C 0 0 0 0 0 0 -1.1733 -0.3164 6.4068 C 0 0 0 0 0 0 -0.7299 0.8032 7.1343 C 0 0 0 0 0 0 -0.8443 2.0905 6.5781 C 0 0 0 0 0 0 -1.3987 2.2584 5.2943 C 0 0 0 0 0 0 -0.0531 0.5999 8.7071 Cl 0 0 0 0 0 0 -5.0506 2.2086 3.1440 H 0 0 0 0 0 0 -6.4083 1.8483 2.0854 H 0 0 0 0 0 0 -5.4249 0.5350 2.7149 H 0 0 0 0 0 0 -3.8231 2.6340 -4.2390 H 0 0 0 0 0 0 -6.0133 2.5164 0.0173 H 0 0 0 0 0 0 0.2875 0.4792 -0.1490 H 0 0 0 0 0 0 2.3140 1.8509 0.2057 H 0 0 0 0 0 0 -0.1509 5.3851 0.5394 H 0 0 0 0 0 0 -2.1536 4.0243 0.1889 H 0 0 0 0 0 0 1.8070 6.0886 1.6353 H 0 0 0 0 0 0 3.3857 6.1986 0.8662 H 0 0 0 0 0 0 1.9376 6.2886 -0.1293 H 0 0 0 0 0 0 -2.6883 2.3337 3.0893 H 0 0 0 0 0 0 -2.0685 -1.0309 4.5960 H 0 0 0 0 0 0 -1.0895 -1.3043 6.8353 H 0 0 0 0 0 0 -0.5043 2.9487 7.1388 H 0 0 0 0 0 0 -1.4742 3.2547 4.8836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00646425 > 4_S_6_3_12_5 > 27.7796 > 0.000103615 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC00646425-214 $$$$ ZINC00646438 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.9519 3.0436 -4.1830 C 0 0 0 0 0 0 -0.0932 4.0134 -4.9777 C 0 0 0 0 0 0 0.4350 3.6064 -6.2212 C 0 0 0 0 0 0 1.2466 4.4785 -6.9702 C 0 0 0 0 0 0 1.5333 5.7653 -6.4799 C 0 0 0 0 0 0 1.0095 6.1801 -5.2413 C 0 0 0 0 0 0 0.1998 5.3061 -4.4780 C 0 0 0 0 0 0 -0.3751 5.6991 -3.2418 N 0 0 0 0 0 0 0.1289 6.5244 -2.3089 C 0 0 0 0 0 0 1.2157 7.0928 -2.3952 O 0 0 0 0 0 0 -0.7474 6.6117 -1.1476 C 0 0 0 0 0 0 -1.9417 7.2662 -1.2000 C 0 0 0 0 0 0 -2.7299 7.3896 -0.0577 N 0 0 0 0 0 0 -2.2964 6.9514 1.1854 C 0 0 0 0 0 0 -2.9079 7.0933 2.3469 N 0 0 0 0 0 0 -1.9863 6.4834 3.1581 C 0 0 0 0 0 0 -0.8975 6.0016 2.5537 N 0 0 0 0 0 0 -1.1314 6.3128 1.2580 N 0 0 0 0 0 0 -0.2294 5.9957 0.1583 C 0 0 1 0 0 0 0.7275 6.4675 0.3876 H 0 0 0 0 0 0 -0.0315 4.4851 0.0298 C 0 0 0 0 0 0 1.2715 3.9446 -0.0222 C 0 0 0 0 0 0 1.4586 2.5579 -0.1848 C 0 0 0 0 0 0 0.3454 1.7036 -0.2948 C 0 0 0 0 0 0 -0.9566 2.2358 -0.2416 C 0 0 0 0 0 0 -1.1457 3.6224 -0.0837 C 0 0 0 0 0 0 0.5741 0.0075 -0.5040 Cl 0 0 0 0 0 0 -2.5237 7.9480 -2.4311 C 0 0 0 0 0 0 -1.9639 3.4317 -4.0683 H 0 0 0 0 0 0 -1.0183 2.0740 -4.6771 H 0 0 0 0 0 0 -0.5233 2.8815 -3.1933 H 0 0 0 0 0 0 0.2245 2.6197 -6.6077 H 0 0 0 0 0 0 1.6502 4.1600 -7.9206 H 0 0 0 0 0 0 2.1545 6.4377 -7.0533 H 0 0 0 0 0 0 1.2352 7.1768 -4.8907 H 0 0 0 0 0 0 -1.2170 5.2159 -2.9763 H 0 0 0 0 0 0 -3.6011 7.8993 -0.0750 H 0 0 0 0 0 0 -2.1222 6.3938 4.2264 H 0 0 0 0 0 0 2.1341 4.5920 0.0513 H 0 0 0 0 0 0 2.4572 2.1484 -0.2287 H 0 0 0 0 0 0 -1.8088 1.5771 -0.3229 H 0 0 0 0 0 0 -2.1494 4.0208 -0.0462 H 0 0 0 0 0 0 -2.7519 7.2188 -3.2092 H 0 0 0 0 0 0 -3.4446 8.4868 -2.2042 H 0 0 0 0 0 0 -1.8148 8.6702 -2.8395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00646438 > 19_S_18_11_21_20 > 25.3283 > 8.66783e-05 > 1 > 19_S_18_11_21_20 > 19_S_18_11_21_20 > ZINC00646438-215 $$$$ ZINC00646439 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.3810 3.6272 3.6332 C 0 0 0 0 0 0 -0.3940 4.6718 4.4188 C 0 0 0 0 0 0 0.2274 5.3138 5.5109 C 0 0 0 0 0 0 -0.4615 6.2967 6.2455 C 0 0 0 0 0 0 -1.7787 6.6419 5.8929 C 0 0 0 0 0 0 -2.4067 6.0057 4.8061 C 0 0 0 0 0 0 -1.7179 5.0228 4.0568 C 0 0 0 0 0 0 -2.3281 4.3342 2.9766 N 0 0 0 0 0 0 -3.2362 4.7917 2.0984 C 0 0 0 0 0 0 -3.6989 5.9308 2.1041 O 0 0 0 0 0 0 -3.5580 3.7856 1.0943 C 0 0 0 0 0 0 -4.2904 2.6777 1.4005 C 0 0 0 0 0 0 -4.6380 1.7645 0.4072 N 0 0 0 0 0 0 -4.3497 1.9890 -0.9313 C 0 0 0 0 0 0 -4.7045 1.2495 -1.9659 N 0 0 0 0 0 0 -4.1465 1.9946 -2.9723 C 0 0 0 0 0 0 -3.4986 3.1001 -2.5964 N 0 0 0 0 0 0 -3.6383 3.0669 -1.2511 N 0 0 0 0 0 0 -3.0967 4.0680 -0.3412 C 0 0 2 0 0 0 -3.5195 5.0287 -0.6395 H 0 0 0 0 0 0 -1.5724 4.1324 -0.4414 C 0 0 0 0 0 0 -0.7930 2.9633 -0.2856 C 0 0 0 0 0 0 0.6125 3.0348 -0.3396 C 0 0 0 0 0 0 1.2479 4.2744 -0.5416 C 0 0 0 0 0 0 0.4772 5.4422 -0.6949 C 0 0 0 0 0 0 -0.9289 5.3721 -0.6458 C 0 0 0 0 0 0 2.9692 4.3613 -0.5915 Cl 0 0 0 0 0 0 -4.8324 2.3289 2.7803 C 0 0 0 0 0 0 0.4330 3.9065 2.5802 H 0 0 0 0 0 0 1.4032 3.5308 4.0000 H 0 0 0 0 0 0 -0.0981 2.6516 3.7146 H 0 0 0 0 0 0 1.2397 5.0597 5.7904 H 0 0 0 0 0 0 0.0207 6.7865 7.0793 H 0 0 0 0 0 0 -2.3108 7.3947 6.4560 H 0 0 0 0 0 0 -3.4225 6.2805 4.5610 H 0 0 0 0 0 0 -1.9559 3.4220 2.7717 H 0 0 0 0 0 0 -5.2071 0.9568 0.6143 H 0 0 0 0 0 0 -4.2219 1.7139 -4.0130 H 0 0 0 0 0 0 -1.2707 2.0069 -0.1281 H 0 0 0 0 0 0 1.2066 2.1400 -0.2257 H 0 0 0 0 0 0 0.9663 6.3932 -0.8470 H 0 0 0 0 0 0 -1.5100 6.2771 -0.7550 H 0 0 0 0 0 0 -5.4690 1.4435 2.7585 H 0 0 0 0 0 0 -4.0194 2.1330 3.4802 H 0 0 0 0 0 0 -5.4304 3.1518 3.1756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00646439 > 19_R_18_11_21_20 > 25.3284 > 9.66071e-05 > 1 > 19_R_18_11_21_20 > 19_R_18_11_21_20 > ZINC00646439-216 $$$$ ZINC00646801 3D Structure written by MMmdl. 41 45 0 0 1 0 999 V2000 6.6129 -8.2282 1.4374 C 0 0 0 0 0 0 6.0024 -6.9741 1.2394 C 0 0 0 0 0 0 6.6578 -5.9645 0.4962 C 0 0 0 0 0 0 7.9413 -6.2329 -0.0366 C 0 0 0 0 0 0 8.5514 -7.4859 0.1616 C 0 0 0 0 0 0 7.8874 -8.4846 0.8976 C 0 0 0 0 0 0 10.1139 -7.7989 -0.4984 Cl 0 0 0 0 0 0 6.0545 -4.6918 0.2952 N 0 0 0 0 0 0 4.6995 -4.3731 0.1734 C 0 0 0 0 0 0 4.6800 -2.9729 -0.0171 C 0 0 0 0 0 0 6.0512 -2.5683 0.0004 C 0 0 0 0 0 0 6.8532 -3.5891 0.1810 N 0 0 0 0 0 0 3.4068 -2.4007 -0.1673 C 0 0 0 0 0 0 2.3312 -3.2016 -0.1237 N 0 0 0 0 0 0 2.4906 -4.5079 0.0559 C 0 0 0 0 0 0 3.6167 -5.1915 0.2168 N 0 0 0 0 0 0 3.2319 -1.0766 -0.3451 N 0 0 0 0 0 0 2.1671 -0.2558 -0.4564 C 0 0 0 0 0 0 2.2102 1.0039 0.1767 C 0 0 0 0 0 0 1.1282 1.8969 0.0594 C 0 0 0 0 0 0 -0.0041 1.5462 -0.6985 C 0 0 0 0 0 0 -0.0626 0.2757 -1.3276 C 0 0 0 0 0 0 1.0279 -0.6084 -1.2149 C 0 0 0 0 0 0 -1.1638 -0.1090 -2.0595 O 0 0 0 0 0 0 -2.3292 0.6715 -1.8204 C 0 0 0 0 0 0 -1.9606 2.1629 -1.8520 C 0 0 0 0 0 0 -1.0378 2.4481 -0.8064 O 0 0 0 0 0 0 6.1024 -8.9928 2.0047 H 0 0 0 0 0 0 5.0267 -6.7963 1.6683 H 0 0 0 0 0 0 8.4651 -5.4783 -0.6047 H 0 0 0 0 0 0 8.3581 -9.4454 1.0477 H 0 0 0 0 0 0 6.4673 -1.5783 -0.1177 H 0 0 0 0 0 0 1.5815 -5.0907 0.0786 H 0 0 0 0 0 0 4.0891 -0.5715 -0.2007 H 0 0 0 0 0 0 3.0681 1.2986 0.7629 H 0 0 0 0 0 0 1.1674 2.8599 0.5459 H 0 0 0 0 0 0 0.9762 -1.5665 -1.7103 H 0 0 0 0 0 0 -3.0691 0.4458 -2.5883 H 0 0 0 0 0 0 -2.7670 0.3997 -0.8587 H 0 0 0 0 0 0 -1.5250 2.4342 -2.8148 H 0 0 0 0 0 0 -2.8503 2.7774 -1.7149 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00646801 > -73.1199 > 9.78027e-05 > 1 > ZINC00646801-217 $$$$ ZINC00648326 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.0325 5.3020 -1.6461 C 0 0 0 0 0 0 3.3671 6.2939 -0.5356 C 0 0 0 0 0 0 3.0347 5.9923 0.8122 C 0 0 0 0 0 0 3.3465 6.9242 1.8315 C 0 0 0 0 0 0 3.9920 8.1338 1.5211 C 0 0 0 0 0 0 4.3196 8.4317 0.1877 C 0 0 0 0 0 0 4.0066 7.5233 -0.8399 C 0 0 0 0 0 0 4.4114 7.9602 -2.4632 Cl 0 0 0 0 0 0 2.3473 4.7757 1.0839 N 0 0 0 0 0 0 2.2713 4.0607 2.2196 C 0 0 0 0 0 0 2.8077 4.3765 3.2783 O 0 0 0 0 0 0 1.4575 2.7685 2.1536 C 0 0 0 0 0 0 1.1178 2.1707 0.4594 S 0 0 0 0 0 0 0.2400 0.6919 0.8557 C 0 0 0 0 0 0 -0.1503 0.3530 2.0834 N 0 0 0 0 0 0 -0.7887 -0.8561 1.9437 N 0 0 0 0 0 0 -0.7275 -1.1612 0.6431 C 0 0 0 0 0 0 -0.1054 -0.2069 -0.0864 N 0 0 0 0 0 0 0.1299 -0.1476 -1.5207 C 0 0 0 0 0 0 -1.2960 -2.3981 0.1118 C 0 0 0 0 0 0 -2.6086 -2.7753 0.4684 C 0 0 0 0 0 0 -3.1712 -3.9623 -0.0411 C 0 0 0 0 0 0 -2.4217 -4.7811 -0.9076 C 0 0 0 0 0 0 -1.1084 -4.4153 -1.2609 C 0 0 0 0 0 0 -0.5463 -3.2282 -0.7510 C 0 0 0 0 0 0 1.9834 5.3946 -1.9269 H 0 0 0 0 0 0 3.6350 5.4552 -2.5400 H 0 0 0 0 0 0 3.2193 4.2758 -1.3297 H 0 0 0 0 0 0 3.0892 6.7358 2.8635 H 0 0 0 0 0 0 4.2276 8.8360 2.3074 H 0 0 0 0 0 0 4.8084 9.3648 -0.0516 H 0 0 0 0 0 0 1.9114 4.3240 0.2937 H 0 0 0 0 0 0 0.5150 2.9344 2.6766 H 0 0 0 0 0 0 1.9960 1.9957 2.7039 H 0 0 0 0 0 0 1.1232 -0.5363 -1.7451 H 0 0 0 0 0 0 -0.6178 -0.7350 -2.0537 H 0 0 0 0 0 0 0.0615 0.8818 -1.8724 H 0 0 0 0 0 0 -3.1828 -2.1508 1.1386 H 0 0 0 0 0 0 -4.1763 -4.2456 0.2369 H 0 0 0 0 0 0 -2.8523 -5.6933 -1.2956 H 0 0 0 0 0 0 -0.5307 -5.0489 -1.9186 H 0 0 0 0 0 0 0.4660 -2.9606 -1.0161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00648326 > 0.250533 > 8.89036e-05 > 1 > ZINC00648326-218 $$$$ ZINC00648589 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.1105 9.8904 -2.8719 C 0 0 0 0 0 0 3.2520 9.2959 -1.5611 N 0 0 0 0 0 0 3.1176 7.9766 -1.1875 C 0 0 0 0 0 0 3.3450 7.9059 0.1602 C 0 0 0 0 0 0 3.6318 9.2555 0.5173 C 0 0 0 0 0 0 3.5625 10.0819 -0.5128 N 0 0 0 0 0 0 3.3335 6.7071 1.0702 C 0 0 0 0 0 0 2.3181 5.7420 0.6758 N 0 0 0 0 0 0 2.3157 4.4522 1.0258 C 0 0 0 0 0 0 3.1973 3.9342 1.7057 O 0 0 0 0 0 0 1.1415 3.6775 0.5007 C 0 0 0 0 0 0 -0.1441 4.2450 0.6271 C 0 0 0 0 0 0 -1.2671 3.5387 0.1675 C 0 0 0 0 0 0 -1.1496 2.3264 -0.4036 N 0 0 0 0 0 0 0.0620 1.7602 -0.5376 C 0 0 0 0 0 0 1.2568 2.3946 -0.1020 C 0 0 0 0 0 0 2.4997 1.7362 -0.2962 C 0 0 0 0 0 0 2.5560 0.4700 -0.9044 C 0 0 0 0 0 0 1.3737 -0.1566 -1.3288 C 0 0 0 0 0 0 0.1391 0.4916 -1.1442 C 0 0 0 0 0 0 4.2316 -0.3905 -1.1576 Br 0 0 0 0 0 0 -2.6402 4.0789 0.2797 C 0 0 0 0 0 0 -2.8850 5.4699 0.1946 C 0 0 0 0 0 0 -4.1898 5.9886 0.3135 C 0 0 0 0 0 0 -5.2762 5.1194 0.5215 C 0 0 0 0 0 0 -5.0536 3.7332 0.6076 C 0 0 0 0 0 0 -3.7465 3.2215 0.4872 C 0 0 0 0 0 0 4.0483 10.3651 -3.1621 H 0 0 0 0 0 0 2.8553 9.1275 -3.6073 H 0 0 0 0 0 0 2.3222 10.6433 -2.8504 H 0 0 0 0 0 0 2.8791 7.2050 -1.9049 H 0 0 0 0 0 0 3.8795 9.6578 1.4893 H 0 0 0 0 0 0 3.1431 6.9991 2.1042 H 0 0 0 0 0 0 4.3145 6.2270 1.0721 H 0 0 0 0 0 0 1.5417 6.0617 0.1200 H 0 0 0 0 0 0 -0.2785 5.1960 1.1219 H 0 0 0 0 0 0 3.4340 2.1768 0.0157 H 0 0 0 0 0 0 1.4183 -1.1297 -1.7956 H 0 0 0 0 0 0 -0.7730 0.0172 -1.4711 H 0 0 0 0 0 0 -2.0662 6.1518 0.0235 H 0 0 0 0 0 0 -4.3578 7.0536 0.2422 H 0 0 0 0 0 0 -6.2782 5.5141 0.6123 H 0 0 0 0 0 0 -5.8838 3.0598 0.7652 H 0 0 0 0 0 0 -3.5861 2.1550 0.5557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00648589 > -46.9834 > 0.000117057 > 1 > ZINC00648589-219 $$$$ ZINC00652429 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.4203 5.7273 0.0053 C 0 0 0 0 0 0 0.2536 4.2220 0.0262 C 0 0 0 0 0 0 1.3735 3.3875 0.2099 C 0 0 0 0 0 0 1.2172 1.9877 0.2257 C 0 0 0 0 0 0 -0.0578 1.4003 0.0568 C 0 0 0 0 0 0 -1.1743 2.2470 -0.1280 C 0 0 0 0 0 0 -1.0212 3.6473 -0.1448 C 0 0 0 0 0 0 -0.2261 -0.0615 0.0795 C 0 0 0 0 0 0 -1.3973 -0.7812 0.1597 C 0 0 0 0 0 0 -1.1426 -2.5055 0.1529 S 0 0 0 0 0 0 0.5846 -2.1964 0.0393 C 0 0 0 0 0 0 0.8969 -0.9014 0.0129 N 0 0 0 0 0 0 1.6337 -3.1364 -0.0251 N 0 0 0 0 0 0 1.5466 -4.4740 -0.0093 C 0 0 0 0 0 0 0.4889 -5.0964 0.0689 O 0 0 0 0 0 0 2.8632 -5.0839 -0.0961 C 0 0 0 0 0 0 2.9939 -6.4260 -0.0940 C 0 0 0 0 0 0 4.2544 -7.1856 -0.1757 C 0 0 0 0 0 0 5.5254 -6.5509 -0.2717 C 0 0 0 0 0 0 6.7163 -7.3092 -0.3483 C 0 0 0 0 0 0 6.6061 -8.7070 -0.3268 C 0 0 0 0 0 0 5.3815 -9.3318 -0.2342 C 0 0 0 0 0 0 4.1857 -8.6009 -0.1569 C 0 0 0 0 0 0 5.5567 -10.6776 -0.2333 O 0 0 0 0 0 0 6.9428 -10.8841 -0.3292 C 0 0 0 0 0 0 7.5904 -9.6388 -0.3871 O 0 0 0 0 0 0 0.6109 6.0703 -1.0118 H 0 0 0 0 0 0 -0.4777 6.2243 0.3735 H 0 0 0 0 0 0 1.2560 6.0354 0.6344 H 0 0 0 0 0 0 2.3574 3.8148 0.3394 H 0 0 0 0 0 0 2.0869 1.3639 0.3710 H 0 0 0 0 0 0 -2.1598 1.8299 -0.2659 H 0 0 0 0 0 0 -1.8871 4.2769 -0.2913 H 0 0 0 0 0 0 -2.4039 -0.4017 0.2283 H 0 0 0 0 0 0 2.5525 -2.7352 -0.0913 H 0 0 0 0 0 0 3.7362 -4.4550 -0.1623 H 0 0 0 0 0 0 2.0962 -7.0277 -0.0263 H 0 0 0 0 0 0 5.6108 -5.4762 -0.2883 H 0 0 0 0 0 0 7.6822 -6.8323 -0.4212 H 0 0 0 0 0 0 3.2401 -9.1178 -0.0850 H 0 0 0 0 0 0 7.1659 -11.4550 -1.2313 H 0 0 0 0 0 0 7.2913 -11.4376 0.5436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00652429 > -3.73103 > 6.40258e-05 > 1 > ZINC00652429-220 $$$$ ZINC00652560 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 6.7915 -0.6901 -2.6196 C 0 0 0 0 0 0 6.0149 -0.9271 -1.4222 N 0 0 0 0 0 0 6.1926 -1.8967 -0.4562 C 0 0 0 0 0 0 5.2052 -1.6981 0.4608 C 0 0 0 0 0 0 4.4504 -0.5797 -0.0087 C 0 0 0 0 0 0 4.9583 -0.1244 -1.1557 N 0 0 0 0 0 0 3.2537 -0.0080 0.7024 C 0 0 0 0 0 0 2.8242 -0.4646 1.7613 O 0 0 0 0 0 0 2.7321 1.0355 0.0436 N 0 0 0 0 0 0 1.6250 1.8416 0.3696 C 0 0 0 0 0 0 0.7991 1.7149 1.5231 C 0 0 0 0 0 0 -0.1131 2.7196 1.3676 C 0 0 0 0 0 0 0.1930 3.3805 0.1931 N 0 0 0 0 0 0 1.2591 2.8289 -0.4280 N 0 0 0 0 0 0 -0.4894 4.5034 -0.4298 C 0 0 0 0 0 0 -1.0625 5.4740 0.5977 C 0 0 0 0 0 0 -2.4635 5.5178 0.7704 C 0 0 0 0 0 0 -3.0438 6.3926 1.7061 C 0 0 0 0 0 0 -2.2270 7.2350 2.4801 C 0 0 0 0 0 0 -0.8273 7.2045 2.3216 C 0 0 0 0 0 0 -0.2325 6.3234 1.3788 C 0 0 0 0 0 0 1.1776 6.3160 1.2498 C 0 0 0 0 0 0 1.9759 7.1659 2.0389 C 0 0 0 0 0 0 1.3771 8.0362 2.9673 C 0 0 0 0 0 0 -0.0225 8.0548 3.1081 C 0 0 0 0 0 0 4.9564 -2.7533 2.0298 Br 0 0 0 0 0 0 6.1516 -0.7831 -3.4976 H 0 0 0 0 0 0 7.2140 0.3147 -2.5912 H 0 0 0 0 0 0 7.6028 -1.4145 -2.6933 H 0 0 0 0 0 0 6.9852 -2.6288 -0.4988 H 0 0 0 0 0 0 3.2222 1.2597 -0.8106 H 0 0 0 0 0 0 0.8609 1.0056 2.3359 H 0 0 0 0 0 0 -0.9421 3.0230 1.9908 H 0 0 0 0 0 0 0.1995 5.0302 -1.0917 H 0 0 0 0 0 0 -1.2814 4.1062 -1.0651 H 0 0 0 0 0 0 -3.1051 4.8770 0.1827 H 0 0 0 0 0 0 -4.1168 6.4190 1.8299 H 0 0 0 0 0 0 -2.6804 7.9046 3.1964 H 0 0 0 0 0 0 1.6738 5.6579 0.5522 H 0 0 0 0 0 0 3.0507 7.1473 1.9311 H 0 0 0 0 0 0 1.9907 8.6877 3.5724 H 0 0 0 0 0 0 -0.4750 8.7248 3.8244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00652560 > 12.4079 > 9.25973e-05 > 1 > ZINC00652560-221 $$$$ ZINC00655013 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -9.4571 -3.6295 0.1578 C 0 0 0 0 0 0 -8.3198 -2.6276 0.2447 C 0 0 0 0 0 0 -7.0675 -3.0429 0.7425 C 0 0 0 0 0 0 -5.9988 -2.1313 0.8355 C 0 0 0 0 0 0 -6.1675 -0.7904 0.4206 C 0 0 0 0 0 0 -7.4275 -0.3735 -0.0580 C 0 0 0 0 0 0 -8.5023 -1.2825 -0.1543 C 0 0 0 0 0 0 -9.8410 -0.7960 -0.6794 C 0 0 0 0 0 0 -5.0437 0.2009 0.5181 C 0 0 0 0 0 0 -5.2592 1.3824 0.7801 O 0 0 0 0 0 0 -3.8326 -0.2934 0.2232 N 0 0 0 0 0 0 -2.6833 0.4280 0.2480 N 0 0 0 0 0 0 -1.6032 -0.1662 -0.1187 C 0 0 0 0 0 0 -0.2333 0.3371 -0.1917 C 0 0 0 0 0 0 0.7731 -0.4506 -0.6192 C 0 0 0 0 0 0 2.0775 -0.0371 -0.7154 O 0 0 0 0 0 0 2.3964 1.2574 -0.3724 C 0 0 0 0 0 0 3.7397 1.6666 -0.4911 C 0 0 0 0 0 0 4.1166 2.9802 -0.1517 C 0 0 0 0 0 0 3.1501 3.8931 0.3093 C 0 0 0 0 0 0 1.8066 3.4935 0.4309 C 0 0 0 0 0 0 1.4222 2.1766 0.0916 C 0 0 0 0 0 0 0.0053 1.7496 0.2176 C 0 0 0 0 0 0 -0.8511 2.5309 0.6320 O 0 0 0 0 0 0 3.6141 5.5008 0.7245 Cl 0 0 0 0 0 0 -9.8067 -3.7222 -0.8706 H 0 0 0 0 0 0 -9.1454 -4.6181 0.4953 H 0 0 0 0 0 0 -10.2928 -3.3116 0.7815 H 0 0 0 0 0 0 -6.9231 -4.0638 1.0657 H 0 0 0 0 0 0 -5.0583 -2.4693 1.2447 H 0 0 0 0 0 0 -7.5617 0.6586 -0.3530 H 0 0 0 0 0 0 -10.1230 -1.3464 -1.5769 H 0 0 0 0 0 0 -10.6183 -0.9330 0.0724 H 0 0 0 0 0 0 -9.8073 0.2637 -0.9339 H 0 0 0 0 0 0 -3.7652 -1.2602 -0.0504 H 0 0 0 0 0 0 -1.6543 -1.2085 -0.4377 H 0 0 0 0 0 0 0.6616 -1.4794 -0.9302 H 0 0 0 0 0 0 4.4838 0.9679 -0.8444 H 0 0 0 0 0 0 5.1472 3.2898 -0.2440 H 0 0 0 0 0 0 1.0713 4.2023 0.7858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC00655013 > 11.0155 > 7.78516e-05 > 1 > ZINC00655013-222 $$$$ ZINC00655465 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.1916 -7.0434 0.2539 C 0 0 0 0 0 0 1.2611 -7.2572 -0.1270 C 0 0 0 0 0 0 1.8193 -8.5062 -0.2734 C 0 0 0 0 0 0 3.1911 -8.6021 -0.6286 C 0 0 0 0 0 0 3.9677 -7.5384 -0.8239 N 0 0 0 0 0 0 3.4130 -6.3275 -0.6810 C 0 0 0 0 0 0 2.0563 -6.1695 -0.3321 N 0 0 0 0 0 0 1.7028 -4.8459 -0.2393 N 0 0 0 0 0 0 2.8168 -4.1932 -0.5249 C 0 0 0 0 0 0 3.9012 -5.0620 -0.8043 C 0 0 0 0 0 0 2.9341 -2.7041 -0.5531 C 0 0 0 0 0 0 3.9896 -2.1314 -0.8208 O 0 0 0 0 0 0 1.7696 -2.1114 -0.2560 N 0 0 0 0 0 0 1.4151 -0.7391 -0.1639 C 0 0 0 0 0 0 2.3157 0.3286 -0.4019 C 0 0 0 0 0 0 1.8803 1.6636 -0.2888 C 0 0 0 0 0 0 0.5475 1.9463 0.0612 C 0 0 0 0 0 0 -0.3527 0.8917 0.2988 C 0 0 0 0 0 0 0.0796 -0.4440 0.1866 C 0 0 0 0 0 0 0.0173 3.5813 0.1989 Cl 0 0 0 0 0 0 3.8484 -9.9155 -0.8078 C 0 0 0 0 0 0 3.1383 -11.0142 -1.3461 C 0 0 0 0 0 0 3.7543 -12.2714 -1.5070 C 0 0 0 0 0 0 5.0975 -12.4501 -1.1289 C 0 0 0 0 0 0 5.8211 -11.3692 -0.5932 C 0 0 0 0 0 0 5.1989 -10.1149 -0.4357 C 0 0 0 0 0 0 -0.2564 -6.4802 1.1853 H 0 0 0 0 0 0 -0.7041 -6.4761 -0.5235 H 0 0 0 0 0 0 -0.7133 -7.9906 0.3884 H 0 0 0 0 0 0 1.2276 -9.3997 -0.1056 H 0 0 0 0 0 0 4.9035 -4.7589 -1.0617 H 0 0 0 0 0 0 1.0563 -2.8055 -0.0739 H 0 0 0 0 0 0 3.3461 0.1564 -0.6730 H 0 0 0 0 0 0 2.5717 2.4729 -0.4715 H 0 0 0 0 0 0 -1.3757 1.1102 0.5674 H 0 0 0 0 0 0 -0.6271 -1.2395 0.3731 H 0 0 0 0 0 0 2.1108 -10.8911 -1.6539 H 0 0 0 0 0 0 3.1972 -13.0975 -1.9247 H 0 0 0 0 0 0 5.5734 -13.4124 -1.2529 H 0 0 0 0 0 0 6.8541 -11.4986 -0.3041 H 0 0 0 0 0 0 5.7639 -9.2906 -0.0241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00655465 > -17.6923 > 0.000104748 > 1 > ZINC00655465-223 $$$$ ZINC00655729 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.5454 1.9297 2.6961 C 0 0 0 0 0 0 -1.7521 2.3104 1.2609 C 0 0 0 0 0 0 -1.0520 1.9928 0.1283 C 0 0 0 0 0 0 -1.7582 2.5621 -0.9738 C 0 0 0 0 0 0 -2.8203 3.2196 -0.5219 N 0 0 0 0 0 0 -2.8169 3.0870 0.8257 N 0 0 0 0 0 0 -3.8536 3.6892 1.5785 C 0 0 0 0 0 0 -5.1949 3.5522 1.1605 C 0 0 0 0 0 0 -6.2347 4.1458 1.9029 C 0 0 0 0 0 0 -5.9373 4.8858 3.0637 C 0 0 0 0 0 0 -4.5998 5.0371 3.4784 C 0 0 0 0 0 0 -3.5598 4.4429 2.7360 C 0 0 0 0 0 0 -1.4889 2.5500 -2.4230 C 0 0 0 0 0 0 -0.1682 2.5345 -2.9281 C 0 0 0 0 0 0 0.0731 2.5106 -4.3153 C 0 0 0 0 0 0 -1.0065 2.5126 -5.2180 C 0 0 0 0 0 0 -2.3264 2.5381 -4.7300 C 0 0 0 0 0 0 -2.5638 2.5562 -3.3412 C 0 0 0 0 0 0 0.1739 1.1402 0.0511 C 0 0 0 0 0 0 0.2730 0.2277 -0.7628 O 0 0 0 0 0 0 1.1578 1.4763 0.8941 N 0 0 0 0 0 0 2.5419 1.0408 0.7405 C 0 0 0 0 0 0 3.1375 1.4626 -0.5723 C 0 0 0 0 0 0 3.3436 2.7230 -1.0612 C 0 0 0 0 0 0 3.9188 2.5121 -2.3438 C 0 0 0 0 0 0 4.0566 1.2298 -2.6272 N 0 0 0 0 0 0 3.5639 0.5814 -1.5510 N 0 0 0 0 0 0 3.5353 -0.8676 -1.5590 C 0 0 0 0 0 0 -0.9784 2.6948 3.2254 H 0 0 0 0 0 0 -2.4986 1.7967 3.2088 H 0 0 0 0 0 0 -1.0053 0.9867 2.7800 H 0 0 0 0 0 0 -5.4217 2.9897 0.2659 H 0 0 0 0 0 0 -7.2590 4.0360 1.5772 H 0 0 0 0 0 0 -6.7352 5.3443 3.6305 H 0 0 0 0 0 0 -4.3716 5.6154 4.3619 H 0 0 0 0 0 0 -2.5364 4.5799 3.0499 H 0 0 0 0 0 0 0.6764 2.5357 -2.2572 H 0 0 0 0 0 0 1.0890 2.4852 -4.6829 H 0 0 0 0 0 0 -0.8220 2.4926 -6.2822 H 0 0 0 0 0 0 -3.1583 2.5403 -5.4189 H 0 0 0 0 0 0 -3.5799 2.5725 -2.9741 H 0 0 0 0 0 0 0.9840 2.2515 1.5114 H 0 0 0 0 0 0 3.1322 1.4569 1.5565 H 0 0 0 0 0 0 2.5833 -0.0429 0.8556 H 0 0 0 0 0 0 3.1159 3.6609 -0.5791 H 0 0 0 0 0 0 4.2372 3.2449 -3.0715 H 0 0 0 0 0 0 2.5087 -1.2136 -1.4353 H 0 0 0 0 0 0 3.9195 -1.2520 -2.5047 H 0 0 0 0 0 0 4.1490 -1.2541 -0.7460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC00655729 > -5.18744 > 0.000111499 > 1 > ZINC00655729-224 $$$$ ZINC00656865 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.2811 -0.6012 0.9200 C 0 0 0 0 0 0 1.9257 -0.1333 0.7289 N 0 0 0 0 0 0 1.4410 1.1576 0.7962 C 0 0 0 0 0 0 0.1041 1.0692 0.5515 C 0 0 0 0 0 0 -0.1662 -0.3166 0.3397 C 0 0 0 0 0 0 0.9540 -1.0331 0.4505 N 0 0 0 0 0 0 -1.5287 -0.8740 0.0360 C 0 0 0 0 0 0 -2.4611 -0.1713 -0.3500 O 0 0 0 0 0 0 -1.5614 -2.2027 0.2067 N 0 0 0 0 0 0 -2.6332 -3.1117 0.0654 C 0 0 0 0 0 0 -3.9161 -2.7689 0.1621 N 0 0 0 0 0 0 -4.5502 -3.9834 -0.0011 C 0 0 0 0 0 0 -5.9246 -4.2996 -0.0061 C 0 0 0 0 0 0 -6.3528 -5.6317 -0.1886 C 0 0 0 0 0 0 -5.4102 -6.6658 -0.3675 C 0 0 0 0 0 0 -4.0311 -6.3746 -0.3662 C 0 0 0 0 0 0 -3.6101 -5.0420 -0.1848 C 0 0 0 0 0 0 -2.3631 -4.4245 -0.1306 N 0 0 0 0 0 0 -1.0631 -5.0628 -0.2773 C 0 0 0 0 0 0 -0.2417 -4.9562 0.9956 C 0 0 0 0 0 0 1.0210 -4.3272 0.9759 C 0 0 0 0 0 0 1.7696 -4.2071 2.1624 C 0 0 0 0 0 0 1.2624 -4.7200 3.3715 C 0 0 0 0 0 0 0.0054 -5.3544 3.3939 C 0 0 0 0 0 0 -0.7451 -5.4731 2.2083 C 0 0 0 0 0 0 -1.0979 2.5491 0.5385 Br 0 0 0 0 0 0 3.5601 -1.2720 0.1067 H 0 0 0 0 0 0 3.9720 0.2420 0.9354 H 0 0 0 0 0 0 3.3527 -1.1380 1.8663 H 0 0 0 0 0 0 2.0682 2.0098 1.0116 H 0 0 0 0 0 0 -0.6643 -2.5889 0.4681 H 0 0 0 0 0 0 -6.6406 -3.5035 0.1313 H 0 0 0 0 0 0 -7.4102 -5.8599 -0.1909 H 0 0 0 0 0 0 -5.7499 -7.6840 -0.5059 H 0 0 0 0 0 0 -3.3109 -7.1664 -0.5014 H 0 0 0 0 0 0 -1.1967 -6.1147 -0.5299 H 0 0 0 0 0 0 -0.5422 -4.6004 -1.1171 H 0 0 0 0 0 0 1.4217 -3.9228 0.0568 H 0 0 0 0 0 0 2.7325 -3.7177 2.1444 H 0 0 0 0 0 0 1.8365 -4.6268 4.2821 H 0 0 0 0 0 0 -0.3852 -5.7474 4.3216 H 0 0 0 0 0 0 -1.7126 -5.9547 2.2344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00656865 > 14.3045 > 9.14291e-05 > 1 > ZINC00656865-225 $$$$ ZINC00656865 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.3481 -0.5231 0.8948 C 0 0 0 0 0 0 1.9460 -0.1657 0.9105 N 0 0 0 0 0 0 1.3670 1.0383 1.2620 C 0 0 0 0 0 0 0.0241 0.8602 1.1168 C 0 0 0 0 0 0 -0.1472 -0.4821 0.6680 C 0 0 0 0 0 0 1.0271 -1.0928 0.5476 N 0 0 0 0 0 0 -1.4817 -1.1045 0.3787 C 0 0 0 0 0 0 -2.5122 -0.4571 0.1768 O 0 0 0 0 0 0 -1.4521 -2.4427 0.3719 N 0 0 0 0 0 0 -2.5431 -3.3080 0.1396 C 0 0 0 0 0 0 -4.6153 -4.0480 -0.3184 C 0 0 0 0 0 0 -5.9704 -4.1711 -0.6163 C 0 0 0 0 0 0 -6.4722 -5.4826 -0.7681 C 0 0 0 0 0 0 -5.6343 -6.6097 -0.6257 C 0 0 0 0 0 0 -4.2609 -6.4735 -0.3221 C 0 0 0 0 0 0 -3.7713 -5.1759 -0.1675 C 0 0 0 0 0 0 -2.4965 -4.6741 0.1356 N 0 0 0 0 0 0 -1.3872 -5.6306 0.3289 C 0 0 0 0 0 0 -0.2730 -5.0609 1.1837 C 0 0 0 0 0 0 0.9712 -4.7351 0.6044 C 0 0 0 0 0 0 1.9926 -4.1770 1.3967 C 0 0 0 0 0 0 1.7730 -3.9393 2.7669 C 0 0 0 0 0 0 0.5336 -4.2676 3.3485 C 0 0 0 0 0 0 -0.4875 -4.8305 2.5591 C 0 0 0 0 0 0 -1.3072 2.1735 1.4857 Br 0 0 0 0 0 0 3.6155 -0.9320 -0.0802 H 0 0 0 0 0 0 3.9639 0.3554 1.0898 H 0 0 0 0 0 0 3.5451 -1.2721 1.6623 H 0 0 0 0 0 0 1.9417 1.8952 1.5824 H 0 0 0 0 0 0 -0.5442 -2.8525 0.5720 H 0 0 0 0 0 0 -6.6191 -3.3122 -0.7312 H 0 0 0 0 0 0 -7.5219 -5.6278 -1.0011 H 0 0 0 0 0 0 -6.0560 -7.6011 -0.7522 H 0 0 0 0 0 0 -3.6318 -7.3467 -0.2174 H 0 0 0 0 0 0 -1.7613 -6.5274 0.8240 H 0 0 0 0 0 0 -1.0133 -5.9235 -0.6538 H 0 0 0 0 0 0 1.1540 -4.9074 -0.4471 H 0 0 0 0 0 0 2.9449 -3.9241 0.9522 H 0 0 0 0 0 0 2.5581 -3.5095 3.3728 H 0 0 0 0 0 0 0.3711 -4.0916 4.4027 H 0 0 0 0 0 0 -1.4350 -5.0811 3.0145 H 0 0 0 0 0 0 -3.8210 -2.9206 -0.1207 N 0 3 0 0 0 0 -4.0829 -1.9383 -0.1574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 17 1 0 0 0 10 42 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC00656865 > 28.6748 > 0.000129814 > 1 > ZINC00656865-226 $$$$ ZINC00659430 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.0369 1.2517 -1.5848 C 0 0 0 0 0 0 0.7752 0.9884 -0.3277 C 0 0 0 0 0 0 1.9375 1.7568 -0.0991 C 0 0 0 0 0 0 2.7314 1.5325 1.0412 C 0 0 0 0 0 0 2.3693 0.5346 1.9637 C 0 0 0 0 0 0 1.2105 -0.2340 1.7462 C 0 0 0 0 0 0 0.4030 -0.0142 0.6087 C 0 0 0 0 0 0 -0.7581 -0.8110 0.4411 N 0 0 0 0 0 0 -0.8951 -2.1821 0.4832 C 0 0 0 0 0 0 -2.1907 -2.5374 0.2555 C 0 0 0 0 0 0 -2.8304 -1.2676 0.1394 C 0 0 0 0 0 0 -1.9760 -0.2554 0.2297 N 0 0 0 0 0 0 -4.2843 -0.9721 -0.0798 C 0 0 0 0 0 0 -2.7660 -3.8520 0.2146 C 0 0 0 0 0 0 -2.5400 -4.8177 -0.7037 C 0 0 0 0 0 0 -1.7612 -4.7939 -1.9179 C 0 0 0 0 0 0 -1.8136 -5.9234 -2.5177 N 0 0 0 0 0 0 -2.6105 -6.7564 -1.8087 N 0 0 0 0 0 0 -3.0762 -6.1596 -0.6925 C 0 0 0 0 0 0 -3.7868 -6.6546 0.1821 O 0 0 0 0 0 0 -2.8703 -8.1039 -2.2126 C 0 0 0 0 0 0 -4.0904 -8.7609 -1.9163 C 0 0 0 0 0 0 -4.3180 -10.0817 -2.3499 C 0 0 0 0 0 0 -3.3347 -10.7610 -3.0926 C 0 0 0 0 0 0 -2.1242 -10.1156 -3.4053 C 0 0 0 0 0 0 -1.8962 -8.7950 -2.9718 C 0 0 0 0 0 0 -0.9648 -3.6661 -2.5096 C 0 0 0 0 0 0 0.1270 -3.0489 0.7165 O 0 0 0 0 0 0 -0.9492 1.7936 -1.3342 H 0 0 0 0 0 0 0.5239 1.8458 -2.3062 H 0 0 0 0 0 0 -0.3154 0.3152 -2.0683 H 0 0 0 0 0 0 2.2286 2.5242 -0.8016 H 0 0 0 0 0 0 3.6193 2.1255 1.2067 H 0 0 0 0 0 0 2.9776 0.3587 2.8388 H 0 0 0 0 0 0 0.9357 -0.9972 2.4593 H 0 0 0 0 0 0 -4.4181 -0.1867 -0.8238 H 0 0 0 0 0 0 -4.8205 -1.8543 -0.4292 H 0 0 0 0 0 0 -4.7558 -0.6390 0.8446 H 0 0 0 0 0 0 -3.4121 -4.1243 1.0389 H 0 0 0 0 0 0 -4.8690 -8.2613 -1.3587 H 0 0 0 0 0 0 -5.2510 -10.5718 -2.1125 H 0 0 0 0 0 0 -3.5106 -11.7742 -3.4246 H 0 0 0 0 0 0 -1.3689 -10.6328 -3.9790 H 0 0 0 0 0 0 -0.9607 -8.3166 -3.2223 H 0 0 0 0 0 0 -0.0201 -3.5392 -1.9820 H 0 0 0 0 0 0 -0.7355 -3.8522 -3.5593 H 0 0 0 0 0 0 -1.5165 -2.7279 -2.4571 H 0 0 0 0 0 0 -0.2699 -3.8881 0.8917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00659430 > 43.8042 > 0.000124644 > 1 > ZINC00659430-227 $$$$ ZINC00664950 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.2402 3.6061 -1.3357 C 0 0 0 0 0 0 0.3344 2.2978 -0.8325 C 0 0 0 0 0 0 -0.4927 1.3792 -0.1509 C 0 0 0 0 0 0 0.0413 0.1633 0.3207 C 0 0 0 0 0 0 1.4050 -0.1240 0.1166 C 0 0 0 0 0 0 2.2350 0.7851 -0.5679 C 0 0 0 0 0 0 1.6985 2.0000 -1.0390 C 0 0 0 0 0 0 2.0730 -1.6938 0.6604 S 0 0 0 0 0 0 3.5210 -1.5338 0.8763 O 0 0 0 0 0 0 1.2112 -2.2199 1.7274 O 0 0 0 0 0 0 1.8853 -2.7774 -0.7933 C 0 0 0 0 0 0 3.1869 -2.8710 -1.4458 N 0 0 0 0 0 0 3.4055 -3.3278 -2.6998 C 0 0 0 0 0 0 2.2064 -3.8674 -3.7287 S 0 0 0 0 0 0 4.8353 -3.2666 -3.0932 C 0 0 0 0 0 0 5.8418 -3.7209 -2.2069 C 0 0 0 0 0 0 7.2024 -3.6646 -2.5666 C 0 0 0 0 0 0 7.5803 -3.1572 -3.8247 C 0 0 0 0 0 0 8.9405 -3.0973 -4.1916 C 0 0 0 0 0 0 9.3093 -2.5916 -5.4535 C 0 0 0 0 0 0 8.3201 -2.1459 -6.3516 C 0 0 0 0 0 0 6.9601 -2.2041 -5.9894 C 0 0 0 0 0 0 6.5857 -2.7083 -4.7266 C 0 0 0 0 0 0 5.2261 -2.7676 -4.3589 C 0 0 0 0 0 0 -0.1461 4.3775 -0.5709 H 0 0 0 0 0 0 0.2834 3.9444 -2.2304 H 0 0 0 0 0 0 -1.2960 3.4986 -1.5864 H 0 0 0 0 0 0 -1.5375 1.6028 0.0135 H 0 0 0 0 0 0 -0.5854 -0.5459 0.8428 H 0 0 0 0 0 0 3.2777 0.5485 -0.7237 H 0 0 0 0 0 0 2.3377 2.7006 -1.5578 H 0 0 0 0 0 0 1.5692 -3.7583 -0.4407 H 0 0 0 0 0 0 1.1053 -2.3706 -1.4372 H 0 0 0 0 0 0 3.9712 -2.5246 -0.8999 H 0 0 0 0 0 0 5.5765 -4.1283 -1.2417 H 0 0 0 0 0 0 7.9530 -4.0173 -1.8741 H 0 0 0 0 0 0 9.7057 -3.4390 -3.5098 H 0 0 0 0 0 0 10.3520 -2.5475 -5.7333 H 0 0 0 0 0 0 8.6041 -1.7603 -7.3201 H 0 0 0 0 0 0 6.2079 -1.8621 -6.6855 H 0 0 0 0 0 0 4.4743 -2.4226 -5.0545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 M END > ZINC00664950 > -14.6952 > 9.64982e-05 > 1 > ZINC00664950-228 $$$$ ZINC00665485 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -3.4095 3.3597 -0.8473 C 0 0 0 0 0 0 -2.3785 4.2507 -0.1609 C 0 0 0 0 0 0 -1.0973 3.7406 0.1819 C 0 0 0 0 0 0 -0.1598 4.5888 0.8202 C 0 0 0 0 0 0 -0.4812 5.9279 1.1019 C 0 0 0 0 0 0 -1.7491 6.4302 0.7648 C 0 0 0 0 0 0 -2.6980 5.5992 0.1423 C 0 0 0 0 0 0 -4.2520 6.2644 -0.2210 Cl 0 0 0 0 0 0 -0.8159 2.3674 -0.0718 N 0 0 0 0 0 0 0.3723 1.7731 -0.2784 C 0 0 0 0 0 0 1.4454 2.3710 -0.3202 O 0 0 0 0 0 0 0.3226 0.2609 -0.5047 C 0 0 0 0 0 0 1.6332 -0.3704 -0.3699 N 0 0 0 0 0 0 2.3118 -0.5696 0.8670 C 0 0 0 0 0 0 2.0193 -0.1966 2.1955 C 0 0 0 0 0 0 2.9309 -0.5553 3.2223 C 0 0 0 0 0 0 4.1205 -1.2779 2.9343 C 0 0 0 0 0 0 4.4243 -1.6576 1.6074 C 0 0 0 0 0 0 3.4858 -1.2713 0.6507 C 0 0 0 0 0 0 3.5443 -1.5184 -0.7026 C 0 0 0 0 0 0 4.6514 -2.2319 -1.2002 C 0 0 0 0 0 0 5.6489 -2.6547 -0.2830 C 0 0 0 0 0 0 5.5379 -2.3713 1.1063 C 0 0 0 0 0 0 2.3402 -0.9482 -1.3688 C 0 0 0 0 0 0 2.0532 -1.0456 -2.5619 O 0 0 0 0 0 0 -3.9971 2.8228 -0.1027 H 0 0 0 0 0 0 -4.0954 3.9352 -1.4679 H 0 0 0 0 0 0 -2.9422 2.6360 -1.5143 H 0 0 0 0 0 0 0.8157 4.2276 1.1124 H 0 0 0 0 0 0 0.2442 6.5663 1.5848 H 0 0 0 0 0 0 -1.9997 7.4568 0.9890 H 0 0 0 0 0 0 -1.6236 1.7748 -0.1709 H 0 0 0 0 0 0 -0.3559 -0.1975 0.2146 H 0 0 0 0 0 0 -0.0892 0.0715 -1.4973 H 0 0 0 0 0 0 1.1250 0.3614 2.4305 H 0 0 0 0 0 0 2.7194 -0.2699 4.2426 H 0 0 0 0 0 0 4.7979 -1.5366 3.7348 H 0 0 0 0 0 0 4.7320 -2.4468 -2.2563 H 0 0 0 0 0 0 6.5070 -3.2012 -0.6469 H 0 0 0 0 0 0 6.3106 -2.7043 1.7835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 M END > ZINC00665485 > 39.8716 > 0.000101549 > 1 > ZINC00665485-229 $$$$ ZINC00667807 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.3636 -2.3918 -2.0771 C 0 0 0 0 0 0 -3.2379 -1.7466 -1.2956 C 0 0 0 0 0 0 -2.9775 -0.3692 -1.4347 C 0 0 0 0 0 0 -1.9318 0.2299 -0.7055 C 0 0 0 0 0 0 -1.1315 -0.5356 0.1737 C 0 0 0 0 0 0 -1.4036 -1.9162 0.3075 C 0 0 0 0 0 0 -2.4484 -2.5185 -0.4207 C 0 0 0 0 0 0 -0.0416 0.0883 0.9415 C 0 0 0 0 0 0 0.6972 -0.4573 1.9677 C 0 0 0 0 0 0 1.9007 0.6341 2.5995 S 0 0 0 0 0 0 1.3565 1.8275 1.4290 C 0 0 0 0 0 0 0.3591 1.4027 0.6548 N 0 0 0 0 0 0 1.8471 3.1336 1.2340 N 0 0 0 0 0 0 2.8324 3.7617 1.8920 C 0 0 0 0 0 0 3.4820 3.2621 2.8071 O 0 0 0 0 0 0 3.1505 5.1919 1.4576 C 0 0 0 0 0 0 2.1116 5.8342 0.1016 S 0 0 0 0 0 0 2.8241 7.4338 -0.0337 C 0 0 0 0 0 0 3.8322 7.9371 0.6918 N 0 0 0 0 0 0 3.9761 9.2068 0.1712 C 0 0 0 0 0 0 4.8547 10.2669 0.4797 C 0 0 0 0 0 0 4.7733 11.4845 -0.2347 C 0 0 0 0 0 0 3.8160 11.6547 -1.2614 C 0 0 0 0 0 0 2.9296 10.6054 -1.5831 C 0 0 0 0 0 0 3.0300 9.4061 -0.8598 C 0 0 0 0 0 0 2.2850 8.2512 -0.9879 O 0 0 0 0 0 0 -4.5193 -1.8818 -3.0282 H 0 0 0 0 0 0 -4.1411 -3.4378 -2.2898 H 0 0 0 0 0 0 -5.2914 -2.3463 -1.5066 H 0 0 0 0 0 0 -3.5770 0.2358 -2.0995 H 0 0 0 0 0 0 -1.7482 1.2877 -0.8243 H 0 0 0 0 0 0 -0.8094 -2.5293 0.9670 H 0 0 0 0 0 0 -2.6396 -3.5755 -0.3042 H 0 0 0 0 0 0 0.6056 -1.4406 2.3993 H 0 0 0 0 0 0 1.3988 3.6663 0.5040 H 0 0 0 0 0 0 3.0466 5.8433 2.3260 H 0 0 0 0 0 0 4.1974 5.2314 1.1546 H 0 0 0 0 0 0 5.5850 10.1354 1.2638 H 0 0 0 0 0 0 5.4498 12.2940 0.0064 H 0 0 0 0 0 0 3.7640 12.5918 -1.8007 H 0 0 0 0 0 0 2.1904 10.7118 -2.3629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC00667807 > -31.6159 > 7.59395e-05 > 1 > ZINC00667807-230 $$$$ ZINC00668113 3D Structure written by MMmdl. 51 56 0 0 1 0 999 V2000 -2.6497 7.3147 -2.1954 C 0 0 0 0 0 0 -2.3224 6.1780 -1.1959 C 0 0 2 0 0 0 -1.2766 5.9316 -1.3756 H 0 0 0 0 0 0 -3.1614 4.8439 -1.2758 C 0 0 2 0 0 0 -2.9367 4.1083 -2.6360 C 0 0 0 0 0 0 -2.0177 4.4738 -3.6388 C 0 0 0 0 0 0 -1.9895 3.5993 -4.7528 C 0 0 0 0 0 0 -2.8033 2.4398 -4.8460 C 0 0 0 0 0 0 -3.7012 2.0540 -3.8236 C 0 0 0 0 0 0 -3.7148 2.9337 -2.7343 C 0 0 0 0 0 0 -4.5167 2.6816 -1.4616 C 0 0 2 0 0 0 -5.4349 3.8713 -1.2379 C 0 0 0 0 0 0 -4.7017 5.0725 -1.0828 C 0 0 0 0 0 0 -5.3456 6.2785 -0.7385 C 0 0 0 0 0 0 -6.7550 6.1864 -0.6284 C 0 0 0 0 0 0 -7.4695 4.9767 -0.8258 C 0 0 0 0 0 0 -6.8264 3.7557 -1.1310 C 0 0 0 0 0 0 -3.5883 2.5746 -0.2319 C 0 0 2 0 0 0 -4.1694 2.4315 0.6794 H 0 0 0 0 0 0 -2.7264 3.8415 -0.1473 C 0 0 1 0 0 0 -2.8441 4.2938 0.8372 H 0 0 0 0 0 0 -1.3051 3.2739 -0.2447 C 0 0 0 0 0 0 -0.2998 3.9825 -0.1940 O 0 0 0 0 0 0 -1.3128 1.9324 -0.3461 N 0 0 0 0 0 0 -2.5669 1.4538 -0.3472 C 0 0 0 0 0 0 -2.9077 0.2723 -0.4187 O 0 0 0 0 0 0 -0.1417 1.1227 -0.4874 C 0 0 0 0 0 0 0.8416 1.4456 -1.4540 C 0 0 0 0 0 0 1.9928 0.6470 -1.5954 C 0 0 0 0 0 0 2.1736 -0.4824 -0.7763 C 0 0 0 0 0 0 1.2019 -0.8138 0.1857 C 0 0 0 0 0 0 0.0500 -0.0167 0.3310 C 0 0 0 0 0 0 3.5833 -1.4603 -0.9523 Cl 0 0 0 0 0 0 -2.3485 6.7195 0.1126 O 0 0 0 0 0 0 -3.5104 7.9192 -1.9273 H 0 0 0 0 0 0 -1.8082 8.0054 -2.2574 H 0 0 0 0 0 0 -2.8368 6.9499 -3.2033 H 0 0 0 0 0 0 -1.3626 5.3303 -3.5882 H 0 0 0 0 0 0 -1.3120 3.8200 -5.5652 H 0 0 0 0 0 0 -2.7214 1.8172 -5.7256 H 0 0 0 0 0 0 -4.3000 1.1555 -3.8731 H 0 0 0 0 0 0 -5.1088 1.7708 -1.5706 H 0 0 0 0 0 0 -4.8544 7.2164 -0.5485 H 0 0 0 0 0 0 -7.3127 7.0775 -0.3776 H 0 0 0 0 0 0 -8.5452 4.9854 -0.7232 H 0 0 0 0 0 0 -7.3595 2.8240 -1.2556 H 0 0 0 0 0 0 0.7225 2.3087 -2.0939 H 0 0 0 0 0 0 2.7396 0.9009 -2.3330 H 0 0 0 0 0 0 1.3409 -1.6827 0.8117 H 0 0 0 0 0 0 -0.6852 -0.2925 1.0735 H 0 0 0 0 0 0 -3.2489 6.8528 0.3676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 4 13 1 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 34 51 1 0 0 0 M END > ZINC00668113 > 2_R_34_4_1_3 > 4_ANS_2_5_13_20 > 11_ANS_10_12_18_42 > 18_R_25_20_11_19 > 20_R_22_4_18_21 > 63.1866 > 0.000100643 > 1 > 2_R_34_4_1_3 > 4_ANS_2_5_13_20 > 11_ANS_10_12_18_42 > 18_R_25_20_11_19 > 20_R_22_4_18_21 > 2_R_34_4_1_3 > 4_ANS_2_5_13_20 > 11_ANS_10_12_18_42 > 18_R_25_20_11_19 > 20_R_22_4_18_21 > ZINC00668113-231 $$$$ ZINC00668116 3D Structure written by MMmdl. 54 59 0 0 1 0 999 V2000 6.0535 3.0012 -6.9526 C 0 0 0 0 0 0 4.7759 2.6134 -6.2379 C 0 0 0 0 0 0 4.5531 3.0288 -4.9103 C 0 0 0 0 0 0 3.3667 2.6673 -4.2446 C 0 0 0 0 0 0 2.3868 1.8809 -4.8968 C 0 0 0 0 0 0 2.6196 1.4672 -6.2303 C 0 0 0 0 0 0 3.8060 1.8309 -6.8950 C 0 0 0 0 0 0 1.1809 1.5145 -4.2195 N 0 0 0 0 0 0 -0.0526 1.6735 -4.7262 C 0 0 0 0 0 0 -0.3484 2.1110 -5.8389 O 0 0 0 0 0 0 -1.1174 1.2152 -3.7404 C 0 0 2 0 0 0 -1.6709 0.3842 -4.1784 H 0 0 0 0 0 0 -2.0764 2.3358 -3.3012 C 0 0 2 0 0 0 -1.3087 3.4909 -2.6582 C 0 0 0 0 0 0 -1.3094 4.7963 -3.1645 C 0 0 0 0 0 0 -0.4864 5.6837 -2.4319 C 0 0 0 0 0 0 0.2646 5.2748 -1.2982 C 0 0 0 0 0 0 0.2518 3.9483 -0.8013 C 0 0 0 0 0 0 -0.5752 3.0689 -1.5266 C 0 0 0 0 0 0 -0.7746 1.5485 -1.2435 C 0 0 2 0 0 0 -0.3109 0.7607 -2.5211 C 0 0 2 0 0 0 -0.4539 -0.3105 -2.3838 H 0 0 0 0 0 0 1.1301 1.0041 -2.9763 C 0 0 0 0 0 0 2.0953 0.6976 -2.2758 O 0 0 0 0 0 0 -2.3145 1.3013 -1.1117 C 0 0 0 0 0 0 -3.0173 1.7496 -2.2567 C 0 0 0 0 0 0 -4.4045 1.6652 -2.4297 C 0 0 0 0 0 0 -5.0733 1.0777 -1.3307 C 0 0 0 0 0 0 -4.3897 0.6252 -0.1718 C 0 0 0 0 0 0 -2.9847 0.7207 -0.0173 C 0 0 0 0 0 0 0.0550 1.0904 0.0185 C 0 0 2 0 0 0 1.0836 1.4349 -0.0894 H 0 0 0 0 0 0 0.1548 -0.4277 0.2696 C 0 0 0 0 0 0 -0.4267 1.6975 1.2042 O 0 0 0 0 0 0 6.8220 2.2466 -6.7842 H 0 0 0 0 0 0 5.8875 3.0900 -8.0266 H 0 0 0 0 0 0 6.4268 3.9595 -6.5904 H 0 0 0 0 0 0 5.2909 3.6263 -4.3948 H 0 0 0 0 0 0 3.2183 2.9996 -3.2268 H 0 0 0 0 0 0 1.8893 0.8704 -6.7577 H 0 0 0 0 0 0 3.9660 1.5065 -7.9130 H 0 0 0 0 0 0 -2.6500 2.7015 -4.1550 H 0 0 0 0 0 0 -1.8722 5.0979 -4.0366 H 0 0 0 0 0 0 -0.4219 6.7136 -2.7530 H 0 0 0 0 0 0 0.8769 6.0088 -0.7938 H 0 0 0 0 0 0 0.8461 3.6682 0.0565 H 0 0 0 0 0 0 -4.9185 2.0161 -3.3131 H 0 0 0 0 0 0 -6.1480 0.9735 -1.3725 H 0 0 0 0 0 0 -4.9669 0.1930 0.6328 H 0 0 0 0 0 0 -2.5020 0.3779 0.8852 H 0 0 0 0 0 0 -0.8151 -0.9181 0.3186 H 0 0 0 0 0 0 0.7344 -0.9256 -0.5070 H 0 0 0 0 0 0 0.6690 -0.6267 1.2104 H 0 0 0 0 0 0 -0.8236 2.5257 0.9659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 26 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 M END > ZINC00668116 > 11_R_9_21_13_12 > 13_ANS_11_14_26_42 > 20_ANS_19_21_25_31 > 21_R_23_20_11_22 > 31_S_34_20_33_32 > 59.9001 > 9.6324e-05 > 1 > 11_R_9_21_13_12 > 13_ANS_11_14_26_42 > 20_ANS_19_21_25_31 > 21_R_23_20_11_22 > 31_S_34_20_33_32 > 11_R_9_21_13_12 > 13_ANS_11_14_26_42 > 20_ANS_19_21_25_31 > 21_R_23_20_11_22 > 31_S_34_20_33_32 > ZINC00668116-232 $$$$ ZINC00668940 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 5.8728 3.8744 2.3892 C 0 0 0 0 0 0 5.0309 3.9304 3.6327 C 0 0 0 0 0 0 3.6418 4.2328 3.7750 C 0 0 0 0 0 0 3.4217 4.1364 5.1258 C 0 0 0 0 0 0 4.6240 3.7682 5.7123 N 0 0 0 0 0 0 5.6050 3.6679 4.7927 N 0 0 0 0 0 0 4.9249 3.5239 7.0737 C 0 0 0 0 0 0 6.0644 4.1174 7.6582 C 0 0 0 0 0 0 6.3724 3.8813 9.0126 C 0 0 0 0 0 0 5.5458 3.0442 9.7870 C 0 0 0 0 0 0 4.4151 2.4383 9.2053 C 0 0 0 0 0 0 4.1070 2.6747 7.8508 C 0 0 0 0 0 0 2.1708 4.3687 5.9182 C 0 0 0 0 0 0 2.6513 4.5636 2.7452 C 0 0 0 0 0 0 2.9627 4.6135 1.4994 N 0 0 0 0 0 0 1.8421 4.8571 0.7081 N 0 0 2 0 0 0 1.2817 3.6064 -0.3335 S 0 0 0 0 0 0 2.4015 3.2417 -1.2129 O 0 0 0 0 0 0 0.0026 4.0657 -0.8922 O 0 0 0 0 0 0 0.9706 2.2510 0.7992 C 0 0 0 0 0 0 -0.3072 2.0987 1.3730 C 0 0 0 0 0 0 -0.5391 1.0520 2.2891 C 0 0 0 0 0 0 0.5044 0.1659 2.6267 C 0 0 0 0 0 0 1.7794 0.3185 2.0451 C 0 0 0 0 0 0 2.0138 1.3616 1.1261 C 0 0 0 0 0 0 0.2211 -1.1029 3.7584 Cl 0 0 0 0 0 0 5.8856 4.8400 1.8843 H 0 0 0 0 0 0 6.9053 3.6041 2.6123 H 0 0 0 0 0 0 5.4826 3.1372 1.6877 H 0 0 0 0 0 0 6.7018 4.7532 7.0605 H 0 0 0 0 0 0 7.2458 4.3392 9.4538 H 0 0 0 0 0 0 5.7847 2.8600 10.8248 H 0 0 0 0 0 0 3.7886 1.7859 9.7961 H 0 0 0 0 0 0 3.2497 2.1917 7.4068 H 0 0 0 0 0 0 1.6106 3.4415 6.0363 H 0 0 0 0 0 0 2.3968 4.7604 6.9102 H 0 0 0 0 0 0 1.5221 5.0950 5.4299 H 0 0 0 0 0 0 1.6263 4.7510 3.0718 H 0 0 0 0 0 0 1.9807 5.6974 0.1479 H 0 0 0 0 0 0 -1.0975 2.7869 1.1098 H 0 0 0 0 0 0 -1.5153 0.9282 2.7351 H 0 0 0 0 0 0 2.5769 -0.3618 2.3070 H 0 0 0 0 0 0 2.9889 1.4969 0.6800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00668940 > 9.56391 > 5.45599e-05 > 1 > 16_R_17_15_39 > 16_R_17_15_39 > ZINC00668940-233 $$$$ ZINC00670654 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.1484 5.8482 0.3153 C 0 0 0 0 0 0 0.0775 4.3391 0.2071 C 0 0 0 0 0 0 -0.7033 3.7354 -0.7962 C 0 0 0 0 0 0 -0.7578 2.3323 -0.8936 C 0 0 0 0 0 0 -0.0375 1.5088 -0.0014 C 0 0 0 0 0 0 0.7472 2.1240 1.0092 C 0 0 0 0 0 0 0.8018 3.5314 1.1050 C 0 0 0 0 0 0 1.5368 1.2890 2.0035 C 0 0 0 0 0 0 -0.1450 0.0457 -0.1461 C 0 0 0 0 0 0 -1.3567 -0.6202 0.0818 C 0 0 0 0 0 0 -1.4149 -2.0235 -0.0561 C 0 0 0 0 0 0 -0.2310 -2.7134 -0.4400 C 0 0 0 0 0 0 -0.1789 -4.1205 -0.6212 C 0 0 0 0 0 0 1.0163 -4.7521 -1.0111 C 0 0 0 0 0 0 2.1743 -3.9885 -1.2285 C 0 0 0 0 0 0 2.1271 -2.5943 -1.0544 C 0 0 0 0 0 0 0.9425 -1.9418 -0.6626 C 0 0 0 0 0 0 0.9684 -0.6036 -0.5230 N 0 0 0 0 0 0 -2.7201 -2.7131 0.2166 C 0 0 0 0 0 0 -2.7820 -3.7081 0.9338 O 0 0 0 0 0 0 -3.7515 -2.1304 -0.4105 N 0 0 0 0 0 0 -5.1214 -2.4780 -0.4037 C 0 0 0 0 0 0 -5.6311 -3.5085 0.2851 N 0 0 0 0 0 0 -7.0044 -3.6220 0.1136 N 0 0 0 0 0 0 -7.4785 -2.6729 -0.6972 C 0 0 0 0 0 0 -6.2902 -1.5463 -1.3302 S 0 0 0 0 0 0 1.0094 6.2240 -0.2380 H 0 0 0 0 0 0 -0.7506 6.3132 -0.0900 H 0 0 0 0 0 0 0.2467 6.1580 1.3561 H 0 0 0 0 0 0 -1.2576 4.3430 -1.4968 H 0 0 0 0 0 0 -1.3518 1.8758 -1.6710 H 0 0 0 0 0 0 1.4051 3.9956 1.8721 H 0 0 0 0 0 0 2.3753 0.8034 1.5032 H 0 0 0 0 0 0 1.9347 1.8996 2.8141 H 0 0 0 0 0 0 0.9076 0.5160 2.4454 H 0 0 0 0 0 0 -2.2112 -0.0467 0.4125 H 0 0 0 0 0 0 -1.0449 -4.7453 -0.4592 H 0 0 0 0 0 0 1.0432 -5.8262 -1.1390 H 0 0 0 0 0 0 3.0953 -4.4690 -1.5265 H 0 0 0 0 0 0 3.0116 -1.9994 -1.2206 H 0 0 0 0 0 0 -3.4960 -1.3346 -0.9695 H 0 0 0 0 0 0 -8.5342 -2.6377 -0.9221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC00670654 > -35.7616 > 9.23112e-05 > 1 > ZINC00670654-234 $$$$ ZINC00671250 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.2252 17.4687 -2.1737 C 0 0 0 0 0 0 2.2961 15.9657 -1.8928 C 0 0 0 0 0 0 2.5034 15.2247 -2.8532 O 0 0 0 0 0 0 2.1311 15.5192 -0.6174 N 0 0 0 0 0 0 1.9715 16.4750 0.4865 C 0 0 0 0 0 0 2.2169 14.1305 -0.2756 C 0 0 0 0 0 0 2.9875 13.7246 0.8383 C 0 0 0 0 0 0 3.0660 12.3675 1.2051 C 0 0 0 0 0 0 2.3652 11.3852 0.4665 C 0 0 0 0 0 0 1.5977 11.7870 -0.6458 C 0 0 0 0 0 0 1.5188 13.1440 -1.0111 C 0 0 0 0 0 0 2.3973 9.9955 0.7593 N 0 0 0 0 0 0 2.8834 9.3355 1.8250 C 0 0 0 0 0 0 3.4171 9.8607 2.7998 O 0 0 0 0 0 0 2.7317 7.8125 1.7862 C 0 0 0 0 0 0 2.0077 7.4408 0.6154 O 0 0 0 0 0 0 1.7502 6.1069 0.3847 C 0 0 0 0 0 0 2.1759 5.0633 1.2416 C 0 0 0 0 0 0 1.8728 3.7243 0.9352 C 0 0 0 0 0 0 1.1432 3.4090 -0.2271 C 0 0 0 0 0 0 0.8459 2.0623 -0.5232 C 0 0 0 0 0 0 0.1172 1.7375 -1.6826 C 0 0 0 0 0 0 -0.3159 2.7582 -2.5489 C 0 0 0 0 0 0 -0.0216 4.1043 -2.2575 C 0 0 0 0 0 0 0.7099 4.4438 -1.0955 C 0 0 0 0 0 0 1.0179 5.7907 -0.7818 C 0 0 0 0 0 0 0.4589 7.2253 -1.9142 Br 0 0 0 0 0 0 2.9499 18.0161 -1.5718 H 0 0 0 0 0 0 2.4513 17.6648 -3.2221 H 0 0 0 0 0 0 1.2254 17.8525 -1.9733 H 0 0 0 0 0 0 2.9107 16.9913 0.6877 H 0 0 0 0 0 0 1.2023 17.2174 0.2727 H 0 0 0 0 0 0 1.6588 15.9798 1.4064 H 0 0 0 0 0 0 3.5404 14.4492 1.4176 H 0 0 0 0 0 0 3.6789 12.1076 2.0543 H 0 0 0 0 0 0 1.0577 11.0573 -1.2321 H 0 0 0 0 0 0 0.9178 13.4207 -1.8656 H 0 0 0 0 0 0 1.9642 9.3829 0.0813 H 0 0 0 0 0 0 2.2041 7.4912 2.6855 H 0 0 0 0 0 0 3.7261 7.3638 1.7855 H 0 0 0 0 0 0 2.7373 5.2616 2.1416 H 0 0 0 0 0 0 2.2049 2.9390 1.5992 H 0 0 0 0 0 0 1.1744 1.2717 0.1360 H 0 0 0 0 0 0 -0.1093 0.7052 -1.9077 H 0 0 0 0 0 0 -0.8753 2.5097 -3.4395 H 0 0 0 0 0 0 -0.3659 4.8673 -2.9395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC00671250 > 35.2069 > 0.000113125 > 1 > ZINC00671250-235 $$$$ ZINC00671274 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.0873 17.7699 -0.2621 C 0 0 0 0 0 0 2.1526 16.3717 -0.4791 O 0 0 0 0 0 0 1.6153 15.5392 0.4311 C 0 0 0 0 0 0 1.0600 15.9271 1.4606 O 0 0 0 0 0 0 1.7612 14.0997 0.0659 C 0 0 0 0 0 0 1.2430 13.1103 0.9305 C 0 0 0 0 0 0 1.3649 11.7435 0.6137 C 0 0 0 0 0 0 2.0070 11.3352 -0.5737 C 0 0 0 0 0 0 2.5280 12.3226 -1.4436 C 0 0 0 0 0 0 2.4053 13.6896 -1.1253 C 0 0 0 0 0 0 2.0845 9.9365 -0.8127 N 0 0 0 0 0 0 2.6226 9.2449 -1.8325 C 0 0 0 0 0 0 3.1828 9.7398 -2.8081 O 0 0 0 0 0 0 2.5066 7.7216 -1.7314 C 0 0 0 0 0 0 1.8251 7.3804 -0.5261 O 0 0 0 0 0 0 1.6104 6.0512 -0.2331 C 0 0 0 0 0 0 2.0292 4.9842 -1.0642 C 0 0 0 0 0 0 1.7714 3.6519 -0.6936 C 0 0 0 0 0 0 1.0943 3.3668 0.5077 C 0 0 0 0 0 0 0.8420 2.0267 0.8679 C 0 0 0 0 0 0 0.1659 1.7320 2.0665 C 0 0 0 0 0 0 -0.2594 2.7763 2.9080 C 0 0 0 0 0 0 -0.0098 4.1161 2.5527 C 0 0 0 0 0 0 0.6686 4.4254 1.3507 C 0 0 0 0 0 0 0.9310 5.7653 0.9725 C 0 0 0 0 0 0 0.3809 7.2313 2.0688 Br 0 0 0 0 0 0 1.0512 18.1050 -0.1976 H 0 0 0 0 0 0 2.5999 18.0441 0.6609 H 0 0 0 0 0 0 2.5655 18.2970 -1.0875 H 0 0 0 0 0 0 0.7465 13.3982 1.8468 H 0 0 0 0 0 0 0.9578 11.0110 1.2962 H 0 0 0 0 0 0 3.0279 12.0630 -2.3639 H 0 0 0 0 0 0 2.8144 14.4167 -1.8118 H 0 0 0 0 0 0 1.6717 9.3375 -0.1104 H 0 0 0 0 0 0 3.5102 7.2940 -1.7429 H 0 0 0 0 0 0 1.9606 7.3549 -2.6018 H 0 0 0 0 0 0 2.5507 5.1592 -1.9927 H 0 0 0 0 0 0 2.0973 2.8484 -1.3387 H 0 0 0 0 0 0 1.1648 1.2180 0.2280 H 0 0 0 0 0 0 -0.0264 0.7045 2.3406 H 0 0 0 0 0 0 -0.7786 2.5509 3.8286 H 0 0 0 0 0 0 -0.3472 4.8977 3.2169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC00671274 > 20.7145 > 7.61832e-05 > 1 > ZINC00671274-236 $$$$ ZINC00675663 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.1047 -0.9056 0.4585 C 0 0 0 0 0 0 4.1842 0.1898 -0.5912 C 0 0 0 0 0 0 5.1477 0.1704 -1.5362 C 0 0 0 0 0 0 5.3409 1.1190 -2.6433 C 0 0 0 0 0 0 4.2712 1.5160 -3.4759 C 0 0 0 0 0 0 4.4838 2.4312 -4.5252 C 0 0 0 0 0 0 5.7703 2.9556 -4.7519 C 0 0 0 0 0 0 6.8434 2.5590 -3.9315 C 0 0 0 0 0 0 6.6285 1.6421 -2.8838 C 0 0 0 0 0 0 3.1511 1.3016 -0.4441 C 0 0 1 0 0 0 3.4973 2.1599 -1.0228 H 0 0 0 0 0 0 1.8632 0.9138 -1.0171 N 0 0 0 0 0 0 0.9217 0.2972 -0.2787 C 0 0 0 0 0 0 0.4974 -0.9887 -0.6685 C 0 0 0 0 0 0 -0.5238 -1.6453 0.0420 C 0 0 0 0 0 0 -1.1301 -1.0113 1.1413 C 0 0 0 0 0 0 -0.7080 0.2744 1.5305 C 0 0 0 0 0 0 0.3227 0.9446 0.8316 C 0 0 0 0 0 0 0.7889 2.2755 1.2642 C 0 0 0 0 0 0 2.1563 2.6334 1.2461 C 0 0 0 0 0 0 2.5749 3.8380 1.6810 N 0 0 0 0 0 0 1.5993 4.6451 2.0918 C 0 0 0 0 0 0 0.2825 4.3811 2.1176 N 0 0 0 0 0 0 -0.1313 3.1731 1.7017 N 0 0 0 0 0 0 2.1303 6.2527 2.6505 S 0 0 0 0 0 0 0.5747 7.0076 3.2076 C 0 0 0 0 0 0 3.1381 1.7472 0.8824 O 0 0 0 0 0 0 3.1219 -1.3744 0.4483 H 0 0 0 0 0 0 4.8480 -1.6840 0.2877 H 0 0 0 0 0 0 4.2740 -0.4925 1.4529 H 0 0 0 0 0 0 5.8555 -0.6451 -1.5179 H 0 0 0 0 0 0 3.2849 1.1035 -3.3237 H 0 0 0 0 0 0 3.6609 2.7264 -5.1599 H 0 0 0 0 0 0 5.9352 3.6578 -5.5566 H 0 0 0 0 0 0 7.8323 2.9583 -4.1044 H 0 0 0 0 0 0 7.4577 1.3475 -2.2566 H 0 0 0 0 0 0 1.4520 1.6568 -1.5659 H 0 0 0 0 0 0 0.9554 -1.4757 -1.5175 H 0 0 0 0 0 0 -0.8435 -2.6322 -0.2599 H 0 0 0 0 0 0 -1.9165 -1.5110 1.6890 H 0 0 0 0 0 0 -1.1753 0.7487 2.3818 H 0 0 0 0 0 0 0.7618 8.0080 3.5960 H 0 0 0 0 0 0 -0.1316 7.0856 2.3806 H 0 0 0 0 0 0 0.1211 6.4097 3.9985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00675663 > 10_S_27_12_2_11 > 26.7342 > 8.1659e-05 > 1 > 10_S_27_12_2_11 > 10_S_27_12_2_11 > ZINC00675663-237 $$$$ ZINC00675666 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.4286 -1.6849 -2.9588 C 0 0 0 0 0 0 0.1639 -2.8591 -2.1997 C 0 0 0 0 0 0 0.3857 -4.0368 -2.8216 C 0 0 0 0 0 0 1.0006 -5.2543 -2.2661 C 0 0 0 0 0 0 2.1580 -5.2095 -1.4558 C 0 0 0 0 0 0 2.7078 -6.3926 -0.9263 C 0 0 0 0 0 0 2.1079 -7.6348 -1.2060 C 0 0 0 0 0 0 0.9601 -7.6906 -2.0192 C 0 0 0 0 0 0 0.4113 -6.5052 -2.5468 C 0 0 0 0 0 0 0.4422 -2.6143 -0.7203 C 0 0 2 0 0 0 0.5199 -3.5927 -0.2427 H 0 0 0 0 0 0 -0.6650 -1.9477 -0.0307 N 0 0 0 0 0 0 -0.6495 -0.6317 0.2664 C 0 0 0 0 0 0 -1.7297 0.1572 -0.1790 C 0 0 0 0 0 0 -1.8056 1.5211 0.1561 C 0 0 0 0 0 0 -0.8030 2.1020 0.9519 C 0 0 0 0 0 0 0.2736 1.3170 1.4053 C 0 0 0 0 0 0 0.3692 -0.0543 1.0715 C 0 0 0 0 0 0 1.5232 -0.8524 1.5263 C 0 0 0 0 0 0 2.1328 -1.8128 0.6927 C 0 0 0 0 0 0 3.2106 -2.5174 1.0885 N 0 0 0 0 0 0 3.6209 -2.2383 2.3239 C 0 0 0 0 0 0 3.0840 -1.3518 3.1791 N 0 0 0 0 0 0 2.0188 -0.6409 2.7728 N 0 0 0 0 0 0 5.0304 -3.1766 2.8813 S 0 0 0 0 0 0 5.3418 -2.4743 4.5276 C 0 0 0 0 0 0 1.6992 -2.0265 -0.5872 O 0 0 0 0 0 0 0.1640 -0.7877 -2.7784 H 0 0 0 0 0 0 -0.4481 -1.8662 -4.0333 H 0 0 0 0 0 0 -1.4501 -1.4955 -2.6315 H 0 0 0 0 0 0 0.1172 -4.1104 -3.8651 H 0 0 0 0 0 0 2.6460 -4.2687 -1.2450 H 0 0 0 0 0 0 3.5936 -6.3432 -0.3092 H 0 0 0 0 0 0 2.5308 -8.5430 -0.8012 H 0 0 0 0 0 0 0.4994 -8.6429 -2.2380 H 0 0 0 0 0 0 -0.4729 -6.5595 -3.1653 H 0 0 0 0 0 0 -0.9884 -2.4780 0.7672 H 0 0 0 0 0 0 -2.5116 -0.2846 -0.7796 H 0 0 0 0 0 0 -2.6356 2.1180 -0.1931 H 0 0 0 0 0 0 -0.8575 3.1490 1.2142 H 0 0 0 0 0 0 1.0415 1.7762 2.0115 H 0 0 0 0 0 0 6.2049 -2.9576 4.9840 H 0 0 0 0 0 0 5.5432 -1.4052 4.4555 H 0 0 0 0 0 0 4.4794 -2.6237 5.1777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00675666 > 10_R_27_12_2_11 > 25.6054 > 7.67479e-05 > 1 > 10_R_27_12_2_11 > 10_R_27_12_2_11 > ZINC00675666-238 $$$$ ZINC00677428 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 9.6722 4.3286 -0.2626 C 0 0 0 0 0 0 8.5215 3.5032 -0.1598 O 0 0 0 0 0 0 7.3128 4.0968 0.1332 C 0 0 0 0 0 0 6.2038 3.2398 0.2611 C 0 0 0 0 0 0 4.9205 3.7476 0.5479 C 0 0 0 0 0 0 4.7566 5.1376 0.7369 C 0 0 0 0 0 0 5.8474 6.0180 0.6148 C 0 0 0 0 0 0 7.1270 5.4913 0.3071 C 0 0 0 0 0 0 5.5812 7.3560 0.8084 O 0 0 0 0 0 0 6.6613 8.2753 0.7360 C 0 0 0 0 0 0 3.7617 2.8057 0.6889 C 0 0 0 0 0 0 3.9327 1.6707 1.1297 O 0 0 0 0 0 0 2.5960 3.2865 0.2186 N 0 0 0 0 0 0 1.3017 2.6947 0.2081 C 0 0 0 0 0 0 0.9533 1.5712 1.0064 C 0 0 0 0 0 0 -0.3520 1.0396 0.9651 C 0 0 0 0 0 0 -1.2929 1.6502 0.1247 C 0 0 0 0 0 0 -0.9904 2.7698 -0.6753 C 0 0 0 0 0 0 0.3202 3.2916 -0.6231 C 0 0 0 0 0 0 -2.1109 3.1436 -1.3880 N 0 0 0 0 0 0 -3.0424 2.2565 -0.9895 C 0 0 0 0 0 0 -2.6139 1.3162 -0.0871 O 0 0 0 0 0 0 -4.4264 2.1870 -1.4643 C 0 0 0 0 0 0 -4.7380 2.7427 -2.7266 C 0 0 0 0 0 0 -6.0503 2.6867 -3.2356 C 0 0 0 0 0 0 -7.0678 2.0710 -2.4837 C 0 0 0 0 0 0 -6.7695 1.5163 -1.2247 C 0 0 0 0 0 0 -5.4581 1.5711 -0.7120 C 0 0 0 0 0 0 -5.2225 1.0404 0.5120 F 0 0 0 0 0 0 9.5733 5.0509 -1.0739 H 0 0 0 0 0 0 9.8693 4.8562 0.6716 H 0 0 0 0 0 0 10.5413 3.7075 -0.4792 H 0 0 0 0 0 0 6.3414 2.1745 0.1350 H 0 0 0 0 0 0 3.7906 5.5477 0.9937 H 0 0 0 0 0 0 7.9682 6.1565 0.2093 H 0 0 0 0 0 0 6.2905 9.2816 0.9303 H 0 0 0 0 0 0 7.4235 8.0551 1.4846 H 0 0 0 0 0 0 7.1165 8.2781 -0.2553 H 0 0 0 0 0 0 2.6800 4.1935 -0.2098 H 0 0 0 0 0 0 1.6733 1.1008 1.6627 H 0 0 0 0 0 0 -0.6281 0.1848 1.5633 H 0 0 0 0 0 0 0.5434 4.1466 -1.2408 H 0 0 0 0 0 0 -3.9594 3.2150 -3.3090 H 0 0 0 0 0 0 -6.2742 3.1155 -4.2023 H 0 0 0 0 0 0 -8.0761 2.0257 -2.8697 H 0 0 0 0 0 0 -7.5481 1.0468 -0.6416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC00677428 > 27.2085 > 8.21446e-05 > 1 > ZINC00677428-239 $$$$ ZINC00678154 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.5895 -11.0331 -1.2320 C 0 0 0 0 0 0 1.5973 -9.6158 -1.3142 O 0 0 0 0 0 0 0.5285 -8.9225 -0.7885 C 0 0 0 0 0 0 0.5903 -7.5184 -0.8609 C 0 0 0 0 0 0 -0.4565 -6.7167 -0.3624 C 0 0 0 0 0 0 -1.5708 -7.3382 0.2439 C 0 0 0 0 0 0 -1.6590 -8.7399 0.3302 C 0 0 0 0 0 0 -0.6053 -9.5304 -0.1934 C 0 0 0 0 0 0 -2.7896 -9.2480 0.9321 O 0 0 0 0 0 0 -2.9066 -10.6569 1.0659 C 0 0 0 0 0 0 -0.3525 -5.2228 -0.4452 C 0 0 0 0 0 0 0.7410 -4.6679 -0.3751 O 0 0 0 0 0 0 -1.5186 -4.5947 -0.6582 N 0 0 0 0 0 0 -1.7977 -3.2032 -0.7339 C 0 0 0 0 0 0 -0.8287 -2.2241 -1.0654 C 0 0 0 0 0 0 -1.1809 -0.8580 -1.1381 C 0 0 0 0 0 0 -2.5138 -0.4713 -0.8781 C 0 0 0 0 0 0 -3.4847 -1.4407 -0.5632 C 0 0 0 0 0 0 -3.1310 -2.8009 -0.4967 C 0 0 0 0 0 0 -4.3464 -3.9709 -0.1171 Cl 0 0 0 0 0 0 -0.1705 0.1424 -1.4787 C 0 0 0 0 0 0 1.0934 -0.0868 -1.8661 N 0 0 0 0 0 0 1.6051 1.1785 -2.0617 C 0 0 0 0 0 0 0.6070 2.1296 -1.7804 C 0 0 0 0 0 0 -0.5414 1.4620 -1.4053 O 0 0 0 0 0 0 0.8653 3.4987 -1.9009 C 0 0 0 0 0 0 2.1608 3.8570 -2.3138 C 0 0 0 0 0 0 3.0947 2.8288 -2.5738 C 0 0 0 0 0 0 2.8360 1.5046 -2.4554 N 0 0 0 0 0 0 1.5545 -11.3723 -0.1958 H 0 0 0 0 0 0 0.7500 -11.4596 -1.7825 H 0 0 0 0 0 0 2.5057 -11.4233 -1.6750 H 0 0 0 0 0 0 1.4563 -7.0497 -1.3084 H 0 0 0 0 0 0 -2.3712 -6.7472 0.6654 H 0 0 0 0 0 0 -0.6639 -10.6040 -0.1342 H 0 0 0 0 0 0 -2.0954 -11.0691 1.6676 H 0 0 0 0 0 0 -3.8433 -10.8934 1.5704 H 0 0 0 0 0 0 -2.9233 -11.1497 0.0929 H 0 0 0 0 0 0 -2.3278 -5.1964 -0.6682 H 0 0 0 0 0 0 0.1945 -2.5001 -1.2772 H 0 0 0 0 0 0 -2.7995 0.5698 -0.9274 H 0 0 0 0 0 0 -4.5053 -1.1419 -0.3734 H 0 0 0 0 0 0 0.1088 4.2391 -1.6877 H 0 0 0 0 0 0 2.4400 4.8936 -2.4305 H 0 0 0 0 0 0 4.0951 3.0821 -2.8923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 29 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC00678154 > -29.3888 > 7.44764e-05 > 1 > ZINC00678154-240 $$$$ ZINC00678521 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.6737 2.5446 -1.3713 C 0 0 0 0 0 0 -3.8171 1.4026 -0.9060 C 0 0 0 0 0 0 -4.2613 0.0793 -0.5734 C 0 0 0 0 0 0 -5.4911 -0.6177 -0.5411 C 0 0 0 0 0 0 -5.5466 -1.9726 -0.1436 C 0 0 0 0 0 0 -4.3716 -2.6590 0.2302 C 0 0 0 0 0 0 -3.1331 -1.9885 0.2071 C 0 0 0 0 0 0 -3.1058 -0.6426 -0.1916 C 0 0 0 0 0 0 -2.0054 0.1787 -0.2788 O 0 0 0 0 0 0 -2.4467 1.4133 -0.7132 C 0 0 0 0 0 0 -1.4273 2.4776 -0.8874 C 0 0 0 0 0 0 -1.7630 3.5975 -1.2698 O 0 0 0 0 0 0 -0.1814 2.0609 -0.5835 N 0 0 0 0 0 0 1.0304 2.6803 -0.6026 C 0 0 0 0 0 0 1.3808 4.2504 -1.0789 S 0 0 0 0 0 0 1.9502 1.7614 -0.1946 N 0 0 0 0 0 0 3.3675 1.8773 -0.0635 C 0 0 0 0 0 0 3.9192 2.9258 0.7117 C 0 0 0 0 0 0 5.3089 3.0472 0.8791 C 0 0 0 0 0 0 6.1676 2.1061 0.2899 C 0 0 0 0 0 0 5.6329 1.0371 -0.4520 C 0 0 0 0 0 0 4.2329 0.8914 -0.6305 C 0 0 0 0 0 0 3.7160 -0.2931 -1.3987 C 0 0 0 0 0 0 2.5460 -0.6873 -1.3538 O 0 0 0 0 0 0 4.6627 -0.8978 -2.1411 O 0 0 0 0 0 0 4.3172 -2.0223 -2.9309 C 0 0 0 0 0 0 -4.3657 2.8933 -2.3578 H 0 0 0 0 0 0 -5.7243 2.2619 -1.4373 H 0 0 0 0 0 0 -4.6050 3.3934 -0.6897 H 0 0 0 0 0 0 -6.3960 -0.1021 -0.8251 H 0 0 0 0 0 0 -6.4975 -2.4884 -0.1255 H 0 0 0 0 0 0 -4.4234 -3.6962 0.5330 H 0 0 0 0 0 0 -2.2216 -2.4928 0.4882 H 0 0 0 0 0 0 -0.2060 1.0991 -0.2870 H 0 0 0 0 0 0 1.6380 0.8009 -0.1754 H 0 0 0 0 0 0 3.2753 3.6578 1.1782 H 0 0 0 0 0 0 5.7128 3.8650 1.4583 H 0 0 0 0 0 0 7.2371 2.1984 0.4150 H 0 0 0 0 0 0 6.3232 0.3204 -0.8729 H 0 0 0 0 0 0 3.9399 -2.8342 -2.3078 H 0 0 0 0 0 0 3.5528 -1.7617 -3.6642 H 0 0 0 0 0 0 5.1946 -2.3835 -3.4672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00678521 > 28.782 > 0.000124488 > 1 > ZINC00678521-241 $$$$ ZINC00679750 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.2004 14.7559 -4.5254 C 0 0 0 0 0 0 -4.3039 13.9839 -3.5744 C 0 0 0 0 0 0 -3.6543 12.8177 -4.0292 C 0 0 0 0 0 0 -2.8184 12.0856 -3.1656 C 0 0 0 0 0 0 -2.6124 12.5162 -1.8385 C 0 0 0 0 0 0 -3.2729 13.6741 -1.3810 C 0 0 0 0 0 0 -4.1136 14.4139 -2.2396 C 0 0 0 0 0 0 -4.8037 15.6595 -1.7138 C 0 0 0 0 0 0 -1.7490 11.7212 -0.8818 C 0 0 1 0 0 0 -1.3240 12.3474 -0.0947 H 0 0 0 0 0 0 -2.5262 10.6664 -0.2525 N 0 0 0 0 0 0 -1.8501 9.5362 -0.4574 C 0 0 0 0 0 0 -2.1469 8.2384 -0.0098 C 0 0 0 0 0 0 -1.2783 7.1800 -0.3941 C 0 0 0 0 0 0 -0.1427 7.4608 -1.1995 C 0 0 0 0 0 0 0.1267 8.7736 -1.6474 C 0 0 0 0 0 0 -0.7513 9.7959 -1.2582 C 0 0 0 0 0 0 -0.7015 11.1154 -1.5887 O 0 0 0 0 0 0 -1.4616 5.8314 0.0205 N 0 0 0 0 0 0 -2.5934 5.2196 0.4152 C 0 0 0 0 0 0 -3.6987 5.7522 0.4575 O 0 0 0 0 0 0 -2.4213 3.7844 0.8133 C 0 0 0 0 0 0 -1.4866 3.4415 1.8108 C 0 0 0 0 0 0 -1.3515 2.0973 2.1958 C 0 0 0 0 0 0 -2.1705 1.1413 1.5764 C 0 0 0 0 0 0 -3.0696 1.4545 0.6281 N 0 0 0 0 0 0 -3.2092 2.7456 0.2567 C 0 0 0 0 0 0 -4.3596 3.0509 -0.9985 Cl 0 0 0 0 0 0 -6.2201 14.7939 -4.1421 H 0 0 0 0 0 0 -4.8365 15.7760 -4.6491 H 0 0 0 0 0 0 -5.2306 14.2903 -5.5106 H 0 0 0 0 0 0 -3.7939 12.4745 -5.0440 H 0 0 0 0 0 0 -2.3315 11.1903 -3.5243 H 0 0 0 0 0 0 -3.1313 13.9915 -0.3580 H 0 0 0 0 0 0 -5.8864 15.5533 -1.7820 H 0 0 0 0 0 0 -4.5512 15.8445 -0.6695 H 0 0 0 0 0 0 -4.5025 16.5342 -2.2903 H 0 0 0 0 0 0 -3.4581 10.5901 -0.6351 H 0 0 0 0 0 0 -3.0116 8.0774 0.6167 H 0 0 0 0 0 0 0.5282 6.6674 -1.4950 H 0 0 0 0 0 0 0.9791 8.9905 -2.2736 H 0 0 0 0 0 0 -0.6541 5.2363 -0.0640 H 0 0 0 0 0 0 -0.8807 4.2005 2.2848 H 0 0 0 0 0 0 -0.6453 1.8023 2.9586 H 0 0 0 0 0 0 -2.0992 0.0981 1.8471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC00679750 > 9_S_18_11_5_10 > -8.74129 > 8.72531e-05 > 1 > 9_S_18_11_5_10 > 9_S_18_11_5_10 > ZINC00679750-242 $$$$ ZINC00679906 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 8.7622 4.3127 -2.7015 C 0 0 0 0 0 0 8.7949 4.0689 -1.2301 C 0 0 0 0 0 0 7.8712 3.6805 -0.3036 C 0 0 0 0 0 0 8.5463 3.6831 0.9512 C 0 0 0 0 0 0 9.8256 3.9795 0.7665 N 0 0 0 0 0 0 9.9890 4.2374 -0.6034 O 0 0 0 0 0 0 8.0527 3.4054 2.3050 C 0 0 0 0 0 0 6.8441 3.9760 2.7620 C 0 0 0 0 0 0 6.3555 3.6788 4.0493 C 0 0 0 0 0 0 7.0772 2.8130 4.8931 C 0 0 0 0 0 0 8.2892 2.2492 4.4504 C 0 0 0 0 0 0 8.7746 2.5461 3.1615 C 0 0 0 0 0 0 6.4283 3.3827 -0.5761 C 0 0 0 0 0 0 5.8485 3.9784 -1.4810 O 0 0 0 0 0 0 5.9047 2.3879 0.1620 N 0 0 0 0 0 0 4.5721 1.9096 0.2265 C 0 0 0 0 0 0 3.5439 2.4840 -0.4115 N 0 0 0 0 0 0 2.3714 1.7914 -0.1362 C 0 0 0 0 0 0 1.0842 2.0834 -0.6297 C 0 0 0 0 0 0 -0.0325 1.3029 -0.2714 C 0 0 0 0 0 0 0.1162 0.1975 0.6026 C 0 0 0 0 0 0 1.3952 -0.1069 1.1050 C 0 0 0 0 0 0 2.5052 0.6773 0.7415 C 0 0 0 0 0 0 4.1898 0.5074 1.2296 S 0 0 0 0 0 0 -0.9158 -0.6183 1.0066 O 0 0 0 0 0 0 -2.2205 -0.3451 0.5154 C 0 0 0 0 0 0 8.1027 5.1483 -2.9360 H 0 0 0 0 0 0 9.7559 4.5472 -3.0830 H 0 0 0 0 0 0 8.3929 3.4344 -3.2302 H 0 0 0 0 0 0 6.2886 4.6487 2.1235 H 0 0 0 0 0 0 5.4299 4.1198 4.3913 H 0 0 0 0 0 0 6.7057 2.5881 5.8829 H 0 0 0 0 0 0 8.8493 1.5919 5.1002 H 0 0 0 0 0 0 9.7069 2.1146 2.8244 H 0 0 0 0 0 0 6.5432 1.9309 0.7918 H 0 0 0 0 0 0 0.9688 2.9247 -1.2954 H 0 0 0 0 0 0 -0.9939 1.5734 -0.6809 H 0 0 0 0 0 0 1.5209 -0.9465 1.7715 H 0 0 0 0 0 0 -2.5635 0.6438 0.8225 H 0 0 0 0 0 0 -2.2617 -0.4218 -0.5720 H 0 0 0 0 0 0 -2.9184 -1.0764 0.9231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00679906 > -2.43853 > 8.78143e-05 > 1 > ZINC00679906-243 $$$$ ZINC00680612 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -9.8722 2.7751 2.5407 C 0 0 0 0 0 0 -9.9682 2.8874 1.0942 N 0 0 0 0 0 0 -9.0190 3.2326 0.1970 C 0 0 0 0 0 0 -9.4624 3.2069 -1.0637 N 0 0 0 0 0 0 -10.7862 2.8397 -0.9922 N 0 0 0 0 0 0 -11.0366 2.6626 0.3057 C 0 0 0 0 0 0 -12.6033 2.1882 0.9708 S 0 0 0 0 0 0 -13.5342 1.9745 -0.5740 C 0 0 0 0 0 0 -7.6481 3.6020 0.5283 C 0 0 0 0 0 0 -7.3878 4.6608 1.4233 C 0 0 0 0 0 0 -6.0603 5.0177 1.7266 C 0 0 0 0 0 0 -4.9899 4.3145 1.1412 C 0 0 0 0 0 0 -5.2375 3.2435 0.2563 C 0 0 0 0 0 0 -6.5743 2.9014 -0.0583 C 0 0 0 0 0 0 -4.1172 2.5853 -0.3154 N 0 0 0 0 0 0 -4.0266 1.3206 -0.7595 C 0 0 0 0 0 0 -4.9308 0.4897 -0.6922 O 0 0 0 0 0 0 -2.6755 0.9720 -1.3234 C 0 0 0 0 0 0 -2.1369 1.8156 -2.3238 C 0 0 0 0 0 0 -0.8852 1.5458 -2.9033 C 0 0 0 0 0 0 -0.1523 0.4220 -2.4898 C 0 0 0 0 0 0 -0.6685 -0.4355 -1.4985 C 0 0 0 0 0 0 -1.9353 -0.1745 -0.9047 C 0 0 0 0 0 0 -2.3994 -1.0662 0.0974 C 0 0 0 0 0 0 -1.6349 -2.1822 0.4871 C 0 0 0 0 0 0 -0.3886 -2.4289 -0.1134 C 0 0 0 0 0 0 0.0930 -1.5554 -1.1040 C 0 0 0 0 0 0 -10.2583 3.6829 3.0041 H 0 0 0 0 0 0 -10.4540 1.9214 2.8890 H 0 0 0 0 0 0 -8.8362 2.6258 2.8448 H 0 0 0 0 0 0 -14.5553 1.6620 -0.3575 H 0 0 0 0 0 0 -13.5723 2.9103 -1.1326 H 0 0 0 0 0 0 -13.0675 1.2143 -1.2012 H 0 0 0 0 0 0 -8.2079 5.2073 1.8666 H 0 0 0 0 0 0 -5.8625 5.8340 2.4063 H 0 0 0 0 0 0 -3.9773 4.6016 1.3859 H 0 0 0 0 0 0 -6.7993 2.1058 -0.7550 H 0 0 0 0 0 0 -3.2501 3.0970 -0.3337 H 0 0 0 0 0 0 -2.6969 2.6731 -2.6701 H 0 0 0 0 0 0 -0.4905 2.1953 -3.6714 H 0 0 0 0 0 0 0.8079 0.2183 -2.9411 H 0 0 0 0 0 0 -3.3503 -0.9205 0.5872 H 0 0 0 0 0 0 -2.0101 -2.8513 1.2478 H 0 0 0 0 0 0 0.1966 -3.2867 0.1846 H 0 0 0 0 0 0 1.0523 -1.7509 -1.5606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00680612 > 21.8636 > 0.00011937 > 1 > ZINC00680612-244 $$$$ ZINC00680653 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.9541 8.1758 -1.4352 C 0 0 0 0 0 0 3.6076 7.7978 -0.1926 N 0 0 0 0 0 0 3.2906 6.8133 0.6764 C 0 0 0 0 0 0 4.1352 6.7413 1.7100 N 0 0 0 0 0 0 5.0533 7.7480 1.5197 N 0 0 0 0 0 0 4.6971 8.3435 0.3807 C 0 0 0 0 0 0 5.5377 9.7215 -0.3378 S 0 0 0 0 0 0 6.9040 9.8919 0.8467 C 0 0 0 0 0 0 2.1560 5.9085 0.5380 C 0 0 0 0 0 0 0.8447 6.4163 0.4266 C 0 0 0 0 0 0 -0.2452 5.5337 0.3053 C 0 0 0 0 0 0 -0.0274 4.1425 0.2885 C 0 0 0 0 0 0 1.2813 3.6228 0.3825 C 0 0 0 0 0 0 2.3706 4.5152 0.5240 C 0 0 0 0 0 0 1.4352 2.2106 0.3791 N 0 0 0 0 0 0 2.4871 1.4910 -0.0471 C 0 0 0 0 0 0 3.4964 1.9828 -0.5495 O 0 0 0 0 0 0 2.2580 0.0681 0.1386 C 0 0 0 0 0 0 3.1836 -0.8282 -0.2585 C 0 0 0 0 0 0 3.0943 -2.2943 -0.1359 C 0 0 0 0 0 0 1.9858 -2.9469 0.4536 C 0 0 0 0 0 0 1.9476 -4.3523 0.5452 C 0 0 0 0 0 0 3.0158 -5.1221 0.0488 C 0 0 0 0 0 0 4.1228 -4.4833 -0.5395 C 0 0 0 0 0 0 4.1594 -3.0783 -0.6302 C 0 0 0 0 0 0 2.2941 9.0247 -1.2574 H 0 0 0 0 0 0 3.6998 8.4534 -2.1805 H 0 0 0 0 0 0 2.3734 7.3425 -1.8308 H 0 0 0 0 0 0 7.5566 10.7133 0.5522 H 0 0 0 0 0 0 6.5222 10.0979 1.8471 H 0 0 0 0 0 0 7.4970 8.9774 0.8826 H 0 0 0 0 0 0 0.6753 7.4834 0.4475 H 0 0 0 0 0 0 -1.2498 5.9239 0.2279 H 0 0 0 0 0 0 -0.8757 3.4801 0.1933 H 0 0 0 0 0 0 3.3825 4.1492 0.6294 H 0 0 0 0 0 0 0.6341 1.6795 0.6757 H 0 0 0 0 0 0 1.3426 -0.2677 0.5978 H 0 0 0 0 0 0 4.0925 -0.4574 -0.7151 H 0 0 0 0 0 0 1.1512 -2.3876 0.8452 H 0 0 0 0 0 0 1.0970 -4.8406 0.9981 H 0 0 0 0 0 0 2.9867 -6.1999 0.1195 H 0 0 0 0 0 0 4.9455 -5.0700 -0.9218 H 0 0 0 0 0 0 5.0168 -2.6029 -1.0848 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00680653 > 5.09021 > 0.000110884 > 1 > ZINC00680653-245 $$$$ ZINC00681083 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -10.6147 11.0681 -0.0569 C 0 0 0 0 0 0 -10.1452 9.6311 0.0393 C 0 0 0 0 0 0 -10.6712 8.6532 -0.8269 C 0 0 0 0 0 0 -10.2275 7.3200 -0.7381 C 0 0 0 0 0 0 -9.2501 6.9462 0.2108 C 0 0 0 0 0 0 -8.7311 7.9305 1.0854 C 0 0 0 0 0 0 -9.1759 9.2637 0.9938 C 0 0 0 0 0 0 -7.4593 7.4865 2.4341 Br 0 0 0 0 0 0 -8.8035 5.5632 0.2716 C 0 0 0 0 0 0 -9.4853 4.3815 0.3559 C 0 0 0 0 0 0 -8.5042 3.3504 0.3625 C 0 0 0 0 0 0 -7.2925 3.9770 0.2619 C 0 0 0 0 0 0 -7.4652 5.3275 0.1935 O 0 0 0 0 0 0 -5.9556 3.4407 0.2188 C 0 0 0 0 0 0 -4.9180 4.1807 0.0605 N 0 0 0 0 0 0 -3.7080 3.5659 0.0437 N 0 0 0 0 0 0 -2.5358 4.1964 -0.1238 C 0 0 0 0 0 0 -2.4151 5.4151 -0.2379 O 0 0 0 0 0 0 -1.3323 3.2995 -0.0812 C 0 0 0 0 0 0 -1.3768 1.9764 -0.5752 C 0 0 0 0 0 0 -0.2069 1.2007 -0.5178 C 0 0 0 0 0 0 0.9539 1.6522 -0.0106 N 0 0 0 0 0 0 1.0000 2.9181 0.4457 C 0 0 0 0 0 0 -0.1099 3.7753 0.4303 C 0 0 0 0 0 0 -9.9890 11.6211 -0.7579 H 0 0 0 0 0 0 -11.6473 11.1186 -0.4033 H 0 0 0 0 0 0 -10.5615 11.5612 0.9142 H 0 0 0 0 0 0 -11.4132 8.9222 -1.5655 H 0 0 0 0 0 0 -10.6360 6.5836 -1.4155 H 0 0 0 0 0 0 -8.7678 10.0021 1.6682 H 0 0 0 0 0 0 -10.5586 4.2836 0.4164 H 0 0 0 0 0 0 -8.6663 2.2847 0.4292 H 0 0 0 0 0 0 -5.8644 2.3587 0.3253 H 0 0 0 0 0 0 -3.6942 2.5682 0.1806 H 0 0 0 0 0 0 -2.2680 1.5598 -1.0189 H 0 0 0 0 0 0 -0.2038 0.1876 -0.8922 H 0 0 0 0 0 0 1.9492 3.2559 0.8349 H 0 0 0 0 0 0 -0.0276 4.7883 0.7999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00681083 > -21.8513 > 0.000124834 > 1 > ZINC00681083-246 $$$$ ZINC00681778 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 2.4185 7.5593 3.1523 C 0 0 0 0 0 0 1.6657 6.3822 3.3231 C 0 0 0 0 0 0 1.6978 5.3754 2.3382 C 0 0 0 0 0 0 2.4758 5.5422 1.1671 C 0 0 0 0 0 0 3.2409 6.7207 1.0143 C 0 0 0 0 0 0 3.2090 7.7271 1.9997 C 0 0 0 0 0 0 2.5391 4.4903 0.1099 C 0 0 0 0 0 0 3.5788 4.2811 -0.5155 O 0 0 0 0 0 0 1.3068 3.6993 -0.1721 C 0 0 0 0 0 0 1.4233 2.3569 -0.5842 C 0 0 0 0 0 0 0.2723 1.5970 -0.8606 C 0 0 0 0 0 0 -1.0193 2.1550 -0.7493 C 0 0 0 0 0 0 -1.1376 3.5242 -0.3734 C 0 0 0 0 0 0 0.0207 4.2741 -0.0834 C 0 0 0 0 0 0 -2.3080 4.1798 -0.2937 N 0 0 0 0 0 0 -3.4600 3.9758 -1.1611 C 0 0 2 0 0 0 -4.1652 4.7520 -0.8635 H 0 0 0 0 0 0 -4.1121 2.6171 -0.9442 C 0 0 0 0 0 0 -3.4235 1.4487 -0.8682 C 0 0 0 0 0 0 -2.0430 1.2977 -0.9749 N 0 0 0 0 0 0 -4.1047 0.0935 -0.6965 C 0 0 0 0 0 0 -5.5156 0.2095 -0.1079 C 0 0 0 0 0 0 -6.3302 1.2760 -0.8447 C 0 0 0 0 0 0 -5.6009 2.6187 -0.8359 C 0 0 0 0 0 0 -6.2860 3.6388 -0.7471 O 0 0 0 0 0 0 -3.1267 4.2138 -2.6103 C 0 0 0 0 0 0 -2.0890 4.8315 -3.2562 C 0 0 0 0 0 0 -2.3597 4.7373 -4.6494 C 0 0 0 0 0 0 -3.5486 4.0744 -4.7553 C 0 0 0 0 0 0 -4.0291 3.7525 -3.5243 O 0 0 0 0 0 0 2.3960 8.3305 3.9091 H 0 0 0 0 0 0 1.0674 6.2493 4.2133 H 0 0 0 0 0 0 1.1248 4.4717 2.4928 H 0 0 0 0 0 0 3.8565 6.8552 0.1351 H 0 0 0 0 0 0 3.7945 8.6265 1.8723 H 0 0 0 0 0 0 2.4002 1.9027 -0.6817 H 0 0 0 0 0 0 0.3962 0.5656 -1.1556 H 0 0 0 0 0 0 -0.0742 5.3149 0.1914 H 0 0 0 0 0 0 -2.2632 5.1142 0.0784 H 0 0 0 0 0 0 -1.7370 0.3441 -1.0772 H 0 0 0 0 0 0 -3.4995 -0.5649 -0.0710 H 0 0 0 0 0 0 -4.1661 -0.3755 -1.6800 H 0 0 0 0 0 0 -5.4506 0.4691 0.9502 H 0 0 0 0 0 0 -6.0242 -0.7536 -0.1585 H 0 0 0 0 0 0 -7.3098 1.3963 -0.3818 H 0 0 0 0 0 0 -6.4959 0.9826 -1.8811 H 0 0 0 0 0 0 -1.2372 5.2898 -2.7768 H 0 0 0 0 0 0 -1.7622 5.1083 -5.4692 H 0 0 0 0 0 0 -4.1660 3.7650 -5.5862 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 M END > ZINC00681778 > 16_R_15_26_18_17 > 49.76 > 0.000118347 > 1 > 16_R_15_26_18_17 > 16_R_15_26_18_17 > ZINC00681778-247 $$$$ ZINC00682813 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.6140 2.3774 2.7005 C 0 0 0 0 0 0 2.3838 2.4905 1.2310 C 0 0 0 0 0 0 1.3920 2.0893 0.3847 C 0 0 0 0 0 0 1.8070 2.4735 -0.9227 C 0 0 0 0 0 0 2.9512 3.1402 -0.8457 N 0 0 0 0 0 0 3.3293 3.1446 0.5061 O 0 0 0 0 0 0 1.1775 2.2615 -2.2322 C 0 0 0 0 0 0 0.6478 0.9996 -2.5825 C 0 0 0 0 0 0 0.0146 0.8101 -3.8264 C 0 0 0 0 0 0 -0.0864 1.8810 -4.7348 C 0 0 0 0 0 0 0.4493 3.1393 -4.3995 C 0 0 0 0 0 0 1.0793 3.3271 -3.1533 C 0 0 0 0 0 0 0.1569 1.3421 0.7766 C 0 0 0 0 0 0 0.1738 0.5675 1.7313 O 0 0 0 0 0 0 -0.9451 1.6383 0.0707 N 0 0 0 0 0 0 -2.1277 0.9959 0.2043 N 0 0 0 0 0 0 -3.0852 1.3682 -0.5666 C 0 0 0 0 0 0 -4.4168 0.7400 -0.5452 C 0 0 0 0 0 0 -5.5284 1.6086 -0.6858 C 0 0 0 0 0 0 -6.8178 1.0582 -0.6587 C 0 0 0 0 0 0 -7.0227 -0.2947 -0.5080 C 0 0 0 0 0 0 -5.9501 -1.1883 -0.3821 C 0 0 0 0 0 0 -4.6345 -0.6686 -0.4071 C 0 0 0 0 0 0 -3.3367 -1.8114 -0.3199 Cl 0 0 0 0 0 0 -8.3539 -0.5575 -0.5167 O 0 0 0 0 0 0 -8.9903 0.6854 -0.6708 C 0 0 0 0 0 0 -8.0131 1.6908 -0.7655 O 0 0 0 0 0 0 2.7099 1.3317 2.9929 H 0 0 0 0 0 0 3.5248 2.8977 2.9967 H 0 0 0 0 0 0 1.7804 2.8064 3.2557 H 0 0 0 0 0 0 0.7275 0.1695 -1.8942 H 0 0 0 0 0 0 -0.3873 -0.1596 -4.0847 H 0 0 0 0 0 0 -0.5660 1.7347 -5.6924 H 0 0 0 0 0 0 0.3822 3.9600 -5.0995 H 0 0 0 0 0 0 1.4933 4.2930 -2.8990 H 0 0 0 0 0 0 -0.8973 2.3253 -0.6654 H 0 0 0 0 0 0 -2.9385 2.2013 -1.2563 H 0 0 0 0 0 0 -5.4012 2.6754 -0.7974 H 0 0 0 0 0 0 -6.1250 -2.2487 -0.2792 H 0 0 0 0 0 0 -9.5980 0.6766 -1.5766 H 0 0 0 0 0 0 -9.6318 0.8774 0.1905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 27 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00682813 > 26.4676 > 7.23462e-05 > 1 > ZINC00682813-248 $$$$ ZINC00682879 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -7.9196 6.2213 0.4685 C 0 0 0 0 0 0 -7.3460 5.3201 -0.6425 C 0 0 1 0 0 0 -6.6750 5.9419 -1.2368 H 0 0 0 0 0 0 -6.5270 4.1580 -0.0714 C 0 0 0 0 0 0 -7.0778 3.2894 0.8975 C 0 0 0 0 0 0 -6.3254 2.2080 1.3913 C 0 0 0 0 0 0 -5.0150 1.9890 0.9264 C 0 0 0 0 0 0 -4.4419 2.8590 -0.0299 C 0 0 0 0 0 0 -5.2099 3.9342 -0.5299 C 0 0 0 0 0 0 -3.0625 2.6429 -0.5567 C 0 0 0 0 0 0 -2.8044 2.8618 -1.7409 O 0 0 0 0 0 0 -2.0145 2.1507 0.3857 C 0 0 0 0 0 0 -2.0155 2.5096 1.7553 C 0 0 0 0 0 0 -1.0060 2.0384 2.6177 C 0 0 0 0 0 0 0.0189 1.2128 2.1185 C 0 0 0 0 0 0 0.0383 0.8635 0.7551 C 0 0 0 0 0 0 -0.9712 1.3343 -0.1076 C 0 0 0 0 0 0 -8.4341 4.8328 -1.6254 C 0 0 0 0 0 0 -9.4092 5.5501 -1.8421 O 0 0 0 0 0 0 -8.2212 3.6308 -2.1924 N 0 0 0 0 0 0 -8.9955 2.9101 -3.1313 C 0 0 0 0 0 0 -8.5082 1.6229 -3.4431 C 0 0 0 0 0 0 -9.2030 0.8242 -4.3707 C 0 0 0 0 0 0 -10.3683 1.3321 -4.9655 C 0 0 0 0 0 0 -10.7847 2.6240 -4.6027 C 0 0 0 0 0 0 -10.1161 3.3863 -3.7149 N 0 0 0 0 0 0 -11.2586 0.3945 -6.1078 Cl 0 0 0 0 0 0 -7.1291 6.5817 1.1266 H 0 0 0 0 0 0 -8.4163 7.0965 0.0472 H 0 0 0 0 0 0 -8.6542 5.6970 1.0794 H 0 0 0 0 0 0 -8.0854 3.4403 1.2596 H 0 0 0 0 0 0 -6.7562 1.5429 2.1266 H 0 0 0 0 0 0 -4.4534 1.1467 1.3069 H 0 0 0 0 0 0 -4.7764 4.5907 -1.2732 H 0 0 0 0 0 0 -2.7861 3.1550 2.1533 H 0 0 0 0 0 0 -1.0145 2.3153 3.6624 H 0 0 0 0 0 0 0.7948 0.8538 2.7795 H 0 0 0 0 0 0 0.8301 0.2373 0.3691 H 0 0 0 0 0 0 -0.9434 1.0661 -1.1551 H 0 0 0 0 0 0 -7.3872 3.1717 -1.8628 H 0 0 0 0 0 0 -7.6111 1.2362 -2.9827 H 0 0 0 0 0 0 -8.8468 -0.1639 -4.6218 H 0 0 0 0 0 0 -11.6746 3.0579 -5.0345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 M END > ZINC00682879 > 2_S_18_4_1_3 > 7.2843 > 0.000159806 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC00682879-249 $$$$ ZINC00683380 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 10.2642 -3.6309 -4.6436 C 0 0 0 0 0 0 9.6443 -2.6288 -3.6590 C 0 0 0 0 0 0 10.5199 -2.5285 -2.4974 N 0 0 0 0 0 0 10.5232 -3.4759 -1.5416 C 0 0 0 0 0 0 11.7031 -4.2156 -1.3267 C 0 0 0 0 0 0 11.7594 -5.1797 -0.3039 C 0 0 0 0 0 0 10.6344 -5.4017 0.5106 C 0 0 0 0 0 0 9.4548 -4.6637 0.2945 C 0 0 0 0 0 0 9.3800 -3.6957 -0.7341 C 0 0 0 0 0 0 8.1322 -2.9499 -0.9846 C 0 0 0 0 0 0 7.6781 -2.6484 -2.2903 C 0 0 0 0 0 0 6.5060 -2.0129 -2.4941 N 0 0 0 0 0 0 5.8556 -1.6750 -1.3829 C 0 0 0 0 0 0 6.2396 -1.9058 -0.1171 N 0 0 0 0 0 0 7.3938 -2.5601 0.0865 N 0 0 0 0 0 0 4.3213 -0.8085 -1.6371 S 0 0 0 0 0 0 3.6739 -0.6718 0.0542 C 0 0 0 0 0 0 2.3236 0.0183 0.0261 C 0 0 0 0 0 0 1.1447 -0.7381 -0.1433 C 0 0 0 0 0 0 -0.1092 -0.0969 -0.1727 C 0 0 0 0 0 0 -0.1885 1.3025 -0.0357 C 0 0 0 0 0 0 0.9867 2.0612 0.1276 C 0 0 0 0 0 0 2.2410 1.4206 0.1570 C 0 0 0 0 0 0 8.3339 -3.0733 -3.4230 O 0 0 0 0 0 0 9.5488 -1.2372 -4.3031 C 0 0 0 0 0 0 9.6609 -3.6846 -5.5506 H 0 0 0 0 0 0 11.2759 -3.3260 -4.9133 H 0 0 0 0 0 0 10.3021 -4.6255 -4.1977 H 0 0 0 0 0 0 10.5409 -1.5994 -2.0989 H 0 0 0 0 0 0 12.5721 -4.0421 -1.9451 H 0 0 0 0 0 0 12.6662 -5.7446 -0.1429 H 0 0 0 0 0 0 10.6734 -6.1402 1.2988 H 0 0 0 0 0 0 8.5939 -4.8496 0.9208 H 0 0 0 0 0 0 4.3705 -0.1062 0.6742 H 0 0 0 0 0 0 3.5767 -1.6649 0.4946 H 0 0 0 0 0 0 1.1996 -1.8113 -0.2562 H 0 0 0 0 0 0 -1.0100 -0.6787 -0.3038 H 0 0 0 0 0 0 -1.1502 1.7942 -0.0605 H 0 0 0 0 0 0 0.9266 3.1353 0.2271 H 0 0 0 0 0 0 3.1393 2.0090 0.2756 H 0 0 0 0 0 0 9.0980 -0.5221 -3.6142 H 0 0 0 0 0 0 10.5385 -0.8794 -4.5901 H 0 0 0 0 0 0 8.9260 -1.2864 -5.1975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00683380 > 20.0568 > 7.15862e-05 > 1 > ZINC00683380-250 $$$$ ZINC00684616 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -2.1689 -5.0334 4.1291 C 0 0 0 0 0 0 -1.9493 -3.5793 3.7109 C 0 0 0 0 0 0 -0.5512 -3.3371 3.6517 O 0 0 0 0 0 0 -0.2294 -2.0710 3.2288 C 0 0 0 0 0 0 0.0515 -1.1048 4.2099 C 0 0 0 0 0 0 0.3608 0.2128 3.8420 C 0 0 0 0 0 0 0.4078 0.5650 2.4816 C 0 0 0 0 0 0 0.1556 -0.3949 1.4701 C 0 0 0 0 0 0 -0.1689 -1.7265 1.8550 C 0 0 0 0 0 0 -0.4544 -2.7534 0.8421 N 0 3 0 0 0 0 0.3038 -3.7142 0.7687 O 0 0 0 0 0 0 -1.4549 -2.5996 0.1484 O 0 5 0 0 0 0 0.2536 -0.0275 -0.0154 C 0 0 2 0 0 0 -0.6672 -0.3136 -0.5272 H 0 0 0 0 0 0 1.3554 -0.7447 -0.6648 N 0 0 2 0 0 0 2.7173 -0.2285 -0.7090 C 0 0 1 0 0 0 3.2908 -0.7369 0.0669 H 0 0 0 0 0 0 3.2410 -0.6171 -2.0882 C 0 0 0 0 0 0 2.0549 -1.3358 -2.6231 C 0 0 0 0 0 0 1.0420 -1.3576 -1.8360 N 0 0 0 0 0 0 2.0958 -1.9338 -3.9403 C 0 0 0 0 0 0 1.0180 -2.6357 -4.4175 C 0 0 0 0 0 0 1.2587 -3.1438 -5.7300 C 0 0 0 0 0 0 2.5032 -2.8176 -6.2129 C 0 0 0 0 0 0 3.4222 -1.8735 -5.0663 S 0 0 0 0 0 0 2.7617 1.2638 -0.4386 C 0 0 0 0 0 0 3.9987 1.9423 -0.4255 C 0 0 0 0 0 0 4.0421 3.3306 -0.1963 C 0 0 0 0 0 0 2.8480 4.0441 0.0183 C 0 0 0 0 0 0 1.6131 3.3677 0.0130 C 0 0 0 0 0 0 1.5597 1.9761 -0.2007 C 0 0 0 0 0 0 0.3197 1.3667 -0.1839 O 0 0 0 0 0 0 0.0149 -1.4649 5.5226 O 0 0 0 0 0 0 -1.7172 -5.7168 3.4094 H 0 0 0 0 0 0 -1.7261 -5.2332 5.1049 H 0 0 0 0 0 0 -3.2322 -5.2659 4.1889 H 0 0 0 0 0 0 -2.4173 -2.9066 4.4316 H 0 0 0 0 0 0 -2.4195 -3.3991 2.7431 H 0 0 0 0 0 0 0.5673 0.9524 4.6023 H 0 0 0 0 0 0 0.6521 1.5859 2.2303 H 0 0 0 0 0 0 3.4798 0.2461 -2.7104 H 0 0 0 0 0 0 4.1110 -1.2707 -2.0262 H 0 0 0 0 0 0 0.0895 -2.8018 -3.8884 H 0 0 0 0 0 0 0.5192 -3.7230 -6.2645 H 0 0 0 0 0 0 2.9370 -3.0731 -7.1691 H 0 0 0 0 0 0 4.9171 1.4001 -0.5979 H 0 0 0 0 0 0 4.9902 3.8492 -0.1905 H 0 0 0 0 0 0 2.8777 5.1105 0.1882 H 0 0 0 0 0 0 0.6983 3.9173 0.1802 H 0 0 0 0 0 0 -0.1111 -2.4015 5.5927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 33 50 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC00684616 > 13_R_32_15_8_14 > 16_S_15_26_18_17 > 25.3513 > 4.52046e-05 > 1 > 13_R_32_15_8_14 > 15_S_20_13_16 > 16_S_15_26_18_17 > 13_R_32_15_8_14 > 15_S_20_13_16 > 16_S_15_26_18_17 > ZINC00684616-251 $$$$ ZINC00684909 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -6.1849 8.2928 3.7082 C 0 0 0 0 0 0 -6.7917 7.1559 3.1131 O 0 0 0 0 0 0 -8.1613 7.0141 3.2043 C 0 0 0 0 0 0 -9.0097 7.9950 3.7797 C 0 0 0 0 0 0 -10.4040 7.8032 3.8237 C 0 0 0 0 0 0 -10.9727 6.6320 3.2932 C 0 0 0 0 0 0 -10.1427 5.6514 2.7205 C 0 0 0 0 0 0 -8.7439 5.8351 2.6767 C 0 0 0 0 0 0 -7.9178 4.7926 2.0808 C 0 0 0 0 0 0 -6.9664 4.0981 2.7195 N 0 0 0 0 0 0 -6.3586 3.1652 1.8921 N 0 0 0 0 0 0 -6.8630 3.1886 0.6524 C 0 0 0 0 0 0 -8.1720 4.3308 0.4029 S 0 0 0 0 0 0 -6.3037 2.1551 -0.6588 S 0 0 0 0 0 0 -4.5084 2.4049 -0.4462 C 0 0 1 0 0 0 -4.2804 2.0469 0.5589 H 0 0 0 0 0 0 -3.7269 1.5320 -1.4513 C 0 0 0 0 0 0 -2.2081 1.7940 -1.5243 C 0 0 0 0 0 0 -1.5695 2.1342 -0.1837 C 0 0 0 0 0 0 -0.5974 1.2701 0.3627 C 0 0 0 0 0 0 0.0469 1.5974 1.5710 C 0 0 0 0 0 0 -0.2703 2.7962 2.2366 C 0 0 0 0 0 0 -1.2410 3.6636 1.7012 C 0 0 0 0 0 0 -1.9066 3.3298 0.5042 C 0 0 0 0 0 0 -2.8866 4.2245 0.0076 N 0 0 0 0 0 0 -4.0766 3.8862 -0.5063 C 0 0 0 0 0 0 -4.8133 4.7423 -0.9912 O 0 0 0 0 0 0 -5.1039 8.2271 3.5851 H 0 0 0 0 0 0 -6.5148 9.2163 3.2308 H 0 0 0 0 0 0 -6.3919 8.3421 4.7781 H 0 0 0 0 0 0 -8.6156 8.9106 4.1923 H 0 0 0 0 0 0 -11.0382 8.5588 4.2646 H 0 0 0 0 0 0 -12.0428 6.4846 3.3271 H 0 0 0 0 0 0 -10.5804 4.7489 2.3188 H 0 0 0 0 0 0 -3.8771 0.4929 -1.1570 H 0 0 0 0 0 0 -4.1567 1.6232 -2.4495 H 0 0 0 0 0 0 -1.7089 0.9364 -1.9767 H 0 0 0 0 0 0 -2.0160 2.6300 -2.1987 H 0 0 0 0 0 0 -0.3324 0.3550 -0.1470 H 0 0 0 0 0 0 0.7912 0.9314 1.9837 H 0 0 0 0 0 0 0.2277 3.0488 3.1614 H 0 0 0 0 0 0 -1.4848 4.5751 2.2281 H 0 0 0 0 0 0 -2.7141 5.2127 0.0994 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 M END > ZINC00684909 > 15_S_14_26_17_16 > 15.6818 > 6.38232e-05 > 1 > 15_S_14_26_17_16 > 15_S_14_26_17_16 > ZINC00684909-252 $$$$ ZINC00684910 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 5.8999 8.6690 3.3542 C 0 0 0 0 0 0 6.5469 7.5317 2.8041 O 0 0 0 0 0 0 7.9219 7.4485 2.8878 C 0 0 0 0 0 0 8.7349 8.4871 3.4108 C 0 0 0 0 0 0 10.1361 8.3530 3.4494 C 0 0 0 0 0 0 10.7470 7.1827 2.9657 C 0 0 0 0 0 0 9.9523 6.1453 2.4453 C 0 0 0 0 0 0 8.5470 6.2713 2.4073 C 0 0 0 0 0 0 7.7585 5.1712 1.8664 C 0 0 0 0 0 0 6.8409 4.4687 2.5446 N 0 0 0 0 0 0 6.2643 3.4764 1.7655 N 0 0 0 0 0 0 6.7573 3.4644 0.5210 C 0 0 0 0 0 0 8.0173 4.6454 0.2081 S 0 0 0 0 0 0 6.2292 2.3519 -0.7375 S 0 0 0 0 0 0 4.4271 2.5395 -0.5184 C 0 0 2 0 0 0 4.2218 2.2181 0.5038 H 0 0 0 0 0 0 3.6731 1.5922 -1.4761 C 0 0 0 0 0 0 2.1445 1.7902 -1.5455 C 0 0 0 0 0 0 1.5037 2.1644 -0.2150 C 0 0 0 0 0 0 0.5715 1.2876 0.3787 C 0 0 0 0 0 0 -0.0755 1.6427 1.5777 C 0 0 0 0 0 0 0.1988 2.8817 2.1863 C 0 0 0 0 0 0 1.1295 3.7622 1.6034 C 0 0 0 0 0 0 1.7982 3.4019 0.4158 C 0 0 0 0 0 0 2.7374 4.3118 -0.1296 N 0 0 0 0 0 0 3.9357 3.9984 -0.6398 C 0 0 0 0 0 0 4.6336 4.8605 -1.1694 O 0 0 0 0 0 0 4.8215 8.5550 3.2448 H 0 0 0 0 0 0 6.1135 8.7742 4.4187 H 0 0 0 0 0 0 6.1887 9.5827 2.8331 H 0 0 0 0 0 0 8.3077 9.4039 3.7863 H 0 0 0 0 0 0 10.7431 9.1520 3.8501 H 0 0 0 0 0 0 11.8224 7.0796 2.9955 H 0 0 0 0 0 0 10.4225 5.2440 2.0796 H 0 0 0 0 0 0 3.8672 0.5741 -1.1375 H 0 0 0 0 0 0 4.0907 1.6557 -2.4815 H 0 0 0 0 0 0 1.6764 0.8942 -1.9545 H 0 0 0 0 0 0 1.9135 2.5870 -2.2543 H 0 0 0 0 0 0 0.3393 0.3408 -0.0873 H 0 0 0 0 0 0 -0.7892 0.9668 2.0268 H 0 0 0 0 0 0 -0.3014 3.1554 3.1040 H 0 0 0 0 0 0 1.3408 4.7052 2.0870 H 0 0 0 0 0 0 2.5262 5.2955 -0.0800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 M END > ZINC00684910 > 15_R_14_26_17_16 > 15.6818 > 0.000117893 > 1 > 15_R_14_26_17_16 > 15_R_14_26_17_16 > ZINC00684910-253 $$$$ ZINC00684911 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.2864 2.1069 0.6466 C 0 0 0 0 0 0 1.9996 1.5148 0.7464 O 0 0 0 0 0 0 0.9024 2.2911 0.4459 C 0 0 0 0 0 0 -0.3610 1.6794 0.5547 C 0 0 0 0 0 0 -1.5397 2.3947 0.2673 C 0 0 0 0 0 0 -1.4769 3.7473 -0.1390 C 0 0 0 0 0 0 -0.2097 4.3630 -0.2459 C 0 0 0 0 0 0 0.9688 3.6466 0.0415 C 0 0 0 0 0 0 -2.6900 4.5140 -0.4444 C 0 0 0 0 0 0 -2.7210 5.8419 -0.6317 N 0 0 0 0 0 0 -3.9968 6.3094 -0.9086 N 0 0 0 0 0 0 -4.9030 5.3252 -0.9139 C 0 0 0 0 0 0 -4.2573 3.7219 -0.6161 S 0 0 0 0 0 0 -6.6225 5.5657 -1.2049 S 0 0 0 0 0 0 -6.8891 6.9912 -0.0964 C 0 0 1 0 0 0 -6.2455 7.7845 -0.4797 H 0 0 0 0 0 0 -8.3526 7.4725 -0.1979 C 0 0 0 0 0 0 -8.7811 8.5374 0.8326 C 0 0 0 0 0 0 -7.6924 9.5461 1.1745 C 0 0 0 0 0 0 -7.8827 10.9082 0.8609 C 0 0 0 0 0 0 -6.9145 11.8637 1.2239 C 0 0 0 0 0 0 -5.7533 11.4641 1.9115 C 0 0 0 0 0 0 -5.5528 10.1069 2.2261 C 0 0 0 0 0 0 -6.5071 9.1424 1.8436 C 0 0 0 0 0 0 -6.2597 7.7855 2.1677 N 0 0 0 0 0 0 -6.4619 6.7320 1.3651 C 0 0 0 0 0 0 -6.2805 5.5889 1.7795 O 0 0 0 0 0 0 3.4951 2.4378 -0.3716 H 0 0 0 0 0 0 3.3912 2.9504 1.3304 H 0 0 0 0 0 0 4.0432 1.3699 0.9148 H 0 0 0 0 0 0 -0.4241 0.6465 0.8650 H 0 0 0 0 0 0 -2.4866 1.8867 0.3706 H 0 0 0 0 0 0 -0.1344 5.3965 -0.5531 H 0 0 0 0 0 0 1.9115 4.1623 -0.0565 H 0 0 0 0 0 0 -8.4816 7.8957 -1.1944 H 0 0 0 0 0 0 -9.0367 6.6247 -0.1448 H 0 0 0 0 0 0 -9.6772 9.0496 0.4805 H 0 0 0 0 0 0 -9.0745 8.0462 1.7618 H 0 0 0 0 0 0 -8.7780 11.2306 0.3490 H 0 0 0 0 0 0 -7.0670 12.9059 0.9819 H 0 0 0 0 0 0 -5.0133 12.1988 2.1945 H 0 0 0 0 0 0 -4.6516 9.8115 2.7442 H 0 0 0 0 0 0 -5.8315 7.5837 3.0570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 M END > ZINC00684911 > 15_S_14_26_17_16 > 6.53679 > 8.76157e-05 > 1 > 15_S_14_26_17_16 > 15_S_14_26_17_16 > ZINC00684911-254 $$$$ ZINC00684912 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.5603 12.0783 2.7953 C 0 0 0 0 0 0 -1.2402 11.5918 1.5002 O 0 0 0 0 0 0 -1.2868 10.2319 1.2866 C 0 0 0 0 0 0 -0.9622 9.7777 -0.0057 C 0 0 0 0 0 0 -0.9830 8.4041 -0.3149 C 0 0 0 0 0 0 -1.3328 7.4504 0.6667 C 0 0 0 0 0 0 -1.6569 7.9042 1.9661 C 0 0 0 0 0 0 -1.6352 9.2790 2.2747 C 0 0 0 0 0 0 -1.3495 6.0236 0.3260 C 0 0 0 0 0 0 -0.8414 5.5065 -0.8025 N 0 0 0 0 0 0 -0.9915 4.1296 -0.8703 N 0 0 0 0 0 0 -1.6010 3.6362 0.2136 C 0 0 0 0 0 0 -2.0830 4.8327 1.4018 S 0 0 0 0 0 0 -1.9278 1.9257 0.4718 S 0 0 0 0 0 0 -0.2877 1.2650 0.0187 C 0 0 2 0 0 0 -0.1359 1.5488 -1.0239 H 0 0 0 0 0 0 -0.2991 -0.2768 0.0973 C 0 0 0 0 0 0 1.0723 -0.9660 -0.0578 C 0 0 0 0 0 0 2.0036 -0.2823 -1.0502 C 0 0 0 0 0 0 2.4074 -0.9709 -2.2133 C 0 0 0 0 0 0 3.3153 -0.3785 -3.1116 C 0 0 0 0 0 0 3.8329 0.9034 -2.8475 C 0 0 0 0 0 0 3.4336 1.5999 -1.6913 C 0 0 0 0 0 0 2.5061 1.0219 -0.8008 C 0 0 0 0 0 0 2.1205 1.7628 0.3436 N 0 0 0 0 0 0 0.8763 1.8802 0.8265 C 0 0 0 0 0 0 0.6688 2.4907 1.8732 O 0 0 0 0 0 0 -0.8723 11.6910 3.5479 H 0 0 0 0 0 0 -1.4774 13.1651 2.8017 H 0 0 0 0 0 0 -2.5837 11.8244 3.0748 H 0 0 0 0 0 0 -0.6934 10.4935 -0.7688 H 0 0 0 0 0 0 -0.7290 8.0859 -1.3161 H 0 0 0 0 0 0 -1.9208 7.2073 2.7472 H 0 0 0 0 0 0 -1.8891 9.5765 3.2803 H 0 0 0 0 0 0 -0.7648 -0.6072 1.0265 H 0 0 0 0 0 0 -0.9484 -0.6329 -0.7029 H 0 0 0 0 0 0 1.5807 -0.9845 0.9075 H 0 0 0 0 0 0 0.9289 -2.0124 -0.3296 H 0 0 0 0 0 0 2.0312 -1.9628 -2.4188 H 0 0 0 0 0 0 3.6217 -0.9119 -4.0002 H 0 0 0 0 0 0 4.5336 1.3552 -3.5347 H 0 0 0 0 0 0 3.8293 2.5883 -1.5060 H 0 0 0 0 0 0 2.8259 2.3099 0.8105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 M END > ZINC00684912 > 15_R_14_26_17_16 > 6.65154 > 8.62784e-05 > 1 > 15_R_14_26_17_16 > 15_R_14_26_17_16 > ZINC00684912-255 $$$$ ZINC00687273 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.3869 -6.4249 -1.8208 C 0 0 0 0 0 0 -6.2895 -5.4467 -1.5516 C 0 0 0 0 0 0 -5.4271 -5.4008 -0.4730 C 0 0 0 0 0 0 -4.4934 -4.3597 -0.5779 N 0 0 0 0 0 0 -4.6509 -3.6302 -1.6790 C 0 0 0 0 0 0 -5.9696 -4.1734 -2.7043 S 0 0 0 0 0 0 -3.7777 -2.5465 -1.8914 N 0 0 0 0 0 0 -3.7554 -1.6767 -2.9122 C 0 0 0 0 0 0 -4.5259 -1.7119 -3.8685 O 0 0 0 0 0 0 -2.6808 -0.5878 -2.8573 C 0 0 0 0 0 0 -2.0545 -0.5821 -1.5769 O 0 0 0 0 0 0 -1.0591 0.2856 -1.3307 C 0 0 0 0 0 0 -0.6366 1.0853 -2.1660 O 0 0 0 0 0 0 -0.5179 0.1710 0.0544 C 0 0 0 0 0 0 -1.0596 -0.7341 1.0006 C 0 0 0 0 0 0 -0.5222 -0.8160 2.3005 C 0 0 0 0 0 0 0.5602 0.0040 2.6700 C 0 0 0 0 0 0 1.1053 0.9077 1.7390 C 0 0 0 0 0 0 0.5685 0.9904 0.4392 C 0 0 0 0 0 0 -5.3750 -6.2729 0.7064 C 0 0 0 0 0 0 -6.5610 -6.6999 1.3432 C 0 0 0 0 0 0 -6.5046 -7.5416 2.4718 C 0 0 0 0 0 0 -5.2588 -7.9627 2.9746 C 0 0 0 0 0 0 -4.0707 -7.5389 2.3496 C 0 0 0 0 0 0 -4.1301 -6.6969 1.2216 C 0 0 0 0 0 0 -8.3119 -6.1128 -1.3361 H 0 0 0 0 0 0 -7.5819 -6.5098 -2.8901 H 0 0 0 0 0 0 -7.1266 -7.4182 -1.4541 H 0 0 0 0 0 0 -3.0857 -2.3932 -1.1757 H 0 0 0 0 0 0 -3.1447 0.3794 -3.0596 H 0 0 0 0 0 0 -1.9489 -0.7788 -3.6444 H 0 0 0 0 0 0 -1.8925 -1.3733 0.7478 H 0 0 0 0 0 0 -0.9422 -1.5085 3.0161 H 0 0 0 0 0 0 0.9715 -0.0590 3.6672 H 0 0 0 0 0 0 1.9357 1.5389 2.0211 H 0 0 0 0 0 0 0.9971 1.6895 -0.2658 H 0 0 0 0 0 0 -7.5209 -6.3725 0.9730 H 0 0 0 0 0 0 -7.4174 -7.8611 2.9536 H 0 0 0 0 0 0 -5.2144 -8.6076 3.8406 H 0 0 0 0 0 0 -3.1131 -7.8584 2.7345 H 0 0 0 0 0 0 -3.2154 -6.3748 0.7451 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00687273 > -13.0142 > 7.76946e-05 > 1 > ZINC00687273-256 $$$$ ZINC00689349 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.1749 3.8886 -9.0103 C 0 0 0 0 0 0 -1.4563 4.2152 -8.3208 C 0 0 0 0 0 0 -2.7044 4.3394 -8.8747 C 0 0 0 0 0 0 -3.7112 4.6627 -7.9176 C 0 0 0 0 0 0 -3.2288 4.7841 -6.6382 C 0 0 0 0 0 0 -1.5030 4.4971 -6.5994 S 0 0 0 0 0 0 -3.9688 5.1038 -5.4135 C 0 0 0 0 0 0 -3.3551 5.2423 -4.1579 C 0 0 0 0 0 0 -4.1400 5.5595 -3.0288 C 0 0 0 0 0 0 -5.5414 5.7290 -3.2042 C 0 0 0 0 0 0 -6.4263 6.0356 -2.1372 C 0 0 0 0 0 0 -7.8063 6.1853 -2.3664 C 0 0 0 0 0 0 -8.3224 6.0277 -3.6625 C 0 0 0 0 0 0 -7.4512 5.7185 -4.7216 C 0 0 0 0 0 0 -6.0665 5.5655 -4.5148 C 0 0 0 0 0 0 -5.2949 5.2586 -5.5745 N 0 0 0 0 0 0 -3.4481 5.7090 -1.7046 C 0 0 0 0 0 0 -3.6789 6.6378 -0.9341 O 0 0 0 0 0 0 -2.5698 4.7375 -1.4373 N 0 0 0 0 0 0 -1.7621 4.6702 -0.2284 C 0 0 0 0 0 0 -1.1090 3.3116 -0.0259 C 0 0 0 0 0 0 -1.8356 2.1139 -0.1762 C 0 0 0 0 0 0 -1.1787 0.8916 0.0415 C 0 0 0 0 0 0 0.1763 0.9129 0.4124 C 0 0 0 0 0 0 0.8755 2.0523 0.5719 N 0 0 0 0 0 0 0.2428 3.2221 0.3634 C 0 0 0 0 0 0 0.2624 2.9772 -8.6020 H 0 0 0 0 0 0 -0.3282 3.7381 -10.0791 H 0 0 0 0 0 0 0.5478 4.6952 -8.8849 H 0 0 0 0 0 0 -2.9320 4.2119 -9.9232 H 0 0 0 0 0 0 -4.7488 4.7964 -8.1875 H 0 0 0 0 0 0 -2.2842 5.1412 -4.0635 H 0 0 0 0 0 0 -6.0701 6.1681 -1.1268 H 0 0 0 0 0 0 -8.4685 6.4251 -1.5450 H 0 0 0 0 0 0 -9.3813 6.1433 -3.8449 H 0 0 0 0 0 0 -7.8398 5.5938 -5.7200 H 0 0 0 0 0 0 -2.4546 4.0277 -2.1432 H 0 0 0 0 0 0 -2.3816 4.8857 0.6447 H 0 0 0 0 0 0 -1.0006 5.4513 -0.2711 H 0 0 0 0 0 0 -2.8801 2.1290 -0.4524 H 0 0 0 0 0 0 -1.7011 -0.0474 -0.0671 H 0 0 0 0 0 0 0.7114 -0.0085 0.5890 H 0 0 0 0 0 0 0.8363 4.1132 0.5066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 M END > ZINC00689349 > -64.2589 > 0.000107052 > 1 > ZINC00689349-257 $$$$ ZINC00693018 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -9.8174 -0.9529 0.3059 C 0 0 0 0 0 0 -8.5008 -0.3296 -0.1091 C 0 0 0 0 0 0 -8.1169 -0.3239 -1.4653 C 0 0 0 0 0 0 -6.8937 0.2587 -1.8509 C 0 0 0 0 0 0 -6.0422 0.8423 -0.8871 C 0 0 0 0 0 0 -6.4338 0.8353 0.4710 C 0 0 0 0 0 0 -7.6570 0.2530 0.8580 C 0 0 0 0 0 0 -4.7745 1.4438 -1.3010 C 0 0 0 0 0 0 -4.2628 1.5354 -2.5329 N 0 0 0 0 0 0 -3.0565 2.1829 -2.3973 N 0 0 0 0 0 0 -2.9197 2.4392 -1.0926 C 0 0 0 0 0 0 -3.9710 1.9962 -0.3527 O 0 0 0 0 0 0 -1.8125 3.1121 -0.4129 C 0 0 0 0 0 0 -0.7108 3.5856 -1.1568 C 0 0 0 0 0 0 0.3605 4.2355 -0.5136 C 0 0 0 0 0 0 0.3476 4.4290 0.8837 C 0 0 0 0 0 0 -0.7525 3.9464 1.6326 C 0 0 0 0 0 0 -1.8231 3.2968 0.9872 C 0 0 0 0 0 0 1.4720 5.0835 1.4547 N 0 0 0 0 0 0 1.6477 5.6042 2.6831 C 0 0 0 0 0 0 0.7988 5.5954 3.5710 O 0 0 0 0 0 0 3.0087 6.2533 2.9715 C 0 0 0 0 0 0 3.8354 6.4869 1.7394 C 0 0 0 0 0 0 3.8268 7.5862 0.9176 C 0 0 0 0 0 0 4.7269 7.4691 -0.1812 C 0 0 0 0 0 0 5.4132 6.2835 -0.1793 C 0 0 0 0 0 0 4.9752 5.2882 1.1800 S 0 0 0 0 0 0 -9.7585 -1.3507 1.3195 H 0 0 0 0 0 0 -10.6127 -0.2078 0.2747 H 0 0 0 0 0 0 -10.0879 -1.7724 -0.3606 H 0 0 0 0 0 0 -8.7573 -0.7646 -2.2161 H 0 0 0 0 0 0 -6.6068 0.2582 -2.8932 H 0 0 0 0 0 0 -5.7978 1.2774 1.2241 H 0 0 0 0 0 0 -7.9436 0.2568 1.9000 H 0 0 0 0 0 0 -0.6872 3.4494 -2.2290 H 0 0 0 0 0 0 1.1912 4.5880 -1.1080 H 0 0 0 0 0 0 -0.7987 4.0559 2.7056 H 0 0 0 0 0 0 -2.6532 2.9391 1.5787 H 0 0 0 0 0 0 2.2622 5.2320 0.8431 H 0 0 0 0 0 0 2.8371 7.1979 3.4885 H 0 0 0 0 0 0 3.5496 5.6150 3.6706 H 0 0 0 0 0 0 3.2087 8.4616 1.0623 H 0 0 0 0 0 0 4.8386 8.2492 -0.9213 H 0 0 0 0 0 0 6.1571 5.9374 -0.8838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC00693018 > 14.3215 > 9.78154e-05 > 1 > ZINC00693018-258 $$$$ ZINC00693117 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.3415 -0.1847 -0.4033 C 0 0 0 0 0 0 -0.0823 1.0472 0.3697 C 0 0 0 0 0 0 -0.7556 0.9145 1.6008 C 0 0 0 0 0 0 -1.1461 2.0613 2.3179 C 0 0 0 0 0 0 -0.8637 3.3436 1.8074 C 0 0 0 0 0 0 -0.1869 3.4886 0.5749 C 0 0 0 0 0 0 0.2012 2.3324 -0.1378 C 0 0 0 0 0 0 0.1143 4.8141 0.0339 C 0 0 0 0 0 0 0.7375 5.1218 -1.1075 N 0 0 0 0 0 0 0.7737 6.4961 -1.1629 N 0 0 0 0 0 0 0.1711 6.9280 -0.0510 C 0 0 0 0 0 0 -0.2624 5.9120 0.7431 O 0 0 0 0 0 0 -0.0547 8.3047 0.3877 C 0 0 0 0 0 0 -0.5887 8.5764 1.6673 C 0 0 0 0 0 0 -0.7911 9.9054 2.0847 C 0 0 0 0 0 0 -0.4686 10.9709 1.2241 C 0 0 0 0 0 0 0.0470 10.7179 -0.0640 C 0 0 0 0 0 0 0.2615 9.3795 -0.4724 C 0 0 0 0 0 0 0.3632 11.8431 -0.8704 N 0 0 0 0 0 0 0.4770 11.9350 -2.2076 C 0 0 0 0 0 0 0.3062 10.9961 -2.9807 O 0 0 0 0 0 0 0.8243 13.3140 -2.7865 C 0 0 0 0 0 0 1.0132 14.3779 -1.7427 C 0 0 0 0 0 0 2.1856 14.7743 -1.1495 C 0 0 0 0 0 0 2.0013 15.8034 -0.1808 C 0 0 0 0 0 0 0.6908 16.1809 -0.0524 C 0 0 0 0 0 0 -0.3455 15.2858 -1.1271 S 0 0 0 0 0 0 0.3431 0.0103 -1.4763 H 0 0 0 0 0 0 1.3464 -0.4870 -0.1080 H 0 0 0 0 0 0 -0.3376 -1.0168 -0.2149 H 0 0 0 0 0 0 -0.9748 -0.0657 1.9998 H 0 0 0 0 0 0 -1.6631 1.9570 3.2609 H 0 0 0 0 0 0 -1.1694 4.2153 2.3673 H 0 0 0 0 0 0 0.7201 2.4379 -1.0806 H 0 0 0 0 0 0 -0.8387 7.7665 2.3374 H 0 0 0 0 0 0 -1.1942 10.1075 3.0666 H 0 0 0 0 0 0 -0.6305 11.9855 1.5594 H 0 0 0 0 0 0 0.6770 9.1556 -1.4446 H 0 0 0 0 0 0 0.4624 12.7290 -0.3953 H 0 0 0 0 0 0 1.7287 13.2142 -3.3871 H 0 0 0 0 0 0 0.0300 13.6046 -3.4747 H 0 0 0 0 0 0 3.1609 14.3637 -1.3719 H 0 0 0 0 0 0 2.8260 16.2258 0.3761 H 0 0 0 0 0 0 0.2705 16.9373 0.5962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC00693117 > 13.362 > 9.58688e-05 > 1 > ZINC00693117-259 $$$$ ZINC00693414 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -7.8106 1.6362 6.5607 C 0 0 0 0 0 0 -6.7696 1.4510 5.4762 C 0 0 0 0 0 0 -5.7802 2.4336 5.2685 C 0 0 0 0 0 0 -4.8167 2.2624 4.2555 C 0 0 0 0 0 0 -4.8376 1.1128 3.4381 C 0 0 0 0 0 0 -5.8220 0.1243 3.6582 C 0 0 0 0 0 0 -6.7877 0.2953 4.6691 C 0 0 0 0 0 0 -3.8377 0.9598 2.3811 C 0 0 0 0 0 0 -2.5352 1.1295 2.6172 N 0 0 0 0 0 0 -2.0287 0.8407 1.3899 C 0 0 0 0 0 0 -2.8792 0.5203 0.4212 N 0 0 0 0 0 0 -4.0517 0.6374 1.0839 N 0 0 0 0 0 0 -5.3201 0.4193 0.4923 C 0 0 0 0 0 0 -5.5138 -0.7135 -0.3244 C 0 0 0 0 0 0 -6.7626 -0.9486 -0.9310 C 0 0 0 0 0 0 -7.8358 -0.0544 -0.7315 C 0 0 0 0 0 0 -7.6315 1.0980 0.0655 C 0 0 0 0 0 0 -6.3810 1.3337 0.6685 C 0 0 0 0 0 0 -9.0620 -0.3531 -1.3836 N 0 0 0 0 0 0 -10.2972 0.1191 -1.1520 C 0 0 0 0 0 0 -10.5928 0.9339 -0.2794 O 0 0 0 0 0 0 -11.3360 -0.4382 -2.0404 C 0 0 0 0 0 0 -12.6815 -0.1968 -2.0964 C 0 0 0 0 0 0 -13.1998 -1.0081 -3.1446 C 0 0 0 0 0 0 -12.1318 -1.6893 -3.6553 C 0 0 0 0 0 0 -10.9883 -1.3553 -2.9946 O 0 0 0 0 0 0 -0.6680 0.8870 1.2028 O 0 0 0 0 0 0 -0.1871 0.5838 -0.0994 C 0 0 0 0 0 0 -8.6960 2.1241 6.1523 H 0 0 0 0 0 0 -8.1100 0.6754 6.9804 H 0 0 0 0 0 0 -7.4231 2.2511 7.3735 H 0 0 0 0 0 0 -5.7536 3.3213 5.8842 H 0 0 0 0 0 0 -4.0551 3.0137 4.1015 H 0 0 0 0 0 0 -5.8413 -0.7671 3.0485 H 0 0 0 0 0 0 -7.5409 -0.4644 4.8217 H 0 0 0 0 0 0 -4.6980 -1.4040 -0.4839 H 0 0 0 0 0 0 -6.8860 -1.8267 -1.5479 H 0 0 0 0 0 0 -8.4157 1.8235 0.2229 H 0 0 0 0 0 0 -6.2438 2.2222 1.2676 H 0 0 0 0 0 0 -9.0356 -1.0558 -2.1066 H 0 0 0 0 0 0 -13.2169 0.4865 -1.4524 H 0 0 0 0 0 0 -14.2239 -1.0828 -3.4814 H 0 0 0 0 0 0 -12.0151 -2.4137 -4.4493 H 0 0 0 0 0 0 -0.4540 -0.4322 -0.3940 H 0 0 0 0 0 0 0.8998 0.6598 -0.1117 H 0 0 0 0 0 0 -0.5791 1.2830 -0.8395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00693414 > 19.7413 > 7.04219e-05 > 1 > ZINC00693414-260 $$$$ ZINC00694634 3D Structure written by MMmdl. 52 57 0 0 1 0 999 V2000 -7.1393 2.5407 4.5695 C 0 0 0 0 0 0 -6.4208 2.2631 3.3930 C 0 0 0 0 0 0 -5.0363 2.5143 3.3342 C 0 0 0 0 0 0 -4.3494 3.0499 4.4527 C 0 0 0 0 0 0 -5.0857 3.3219 5.6375 C 0 0 0 0 0 0 -6.4721 3.0679 5.6900 C 0 0 0 0 0 0 -4.4370 3.8484 6.7715 C 0 0 0 0 0 0 -3.0576 4.1131 6.7338 C 0 0 0 0 0 0 -2.3213 3.8521 5.5647 C 0 0 0 0 0 0 -2.9521 3.3108 4.4182 C 0 0 0 0 0 0 -2.2349 3.0760 3.2108 N 0 0 0 0 0 0 -0.9363 2.7791 3.0322 C 0 0 0 0 0 0 -0.1288 2.6695 3.9530 O 0 0 0 0 0 0 -0.4495 2.5539 1.5809 C 0 0 0 0 0 0 -1.5612 2.7892 0.5167 C 0 0 0 0 0 0 -0.9968 2.5492 -0.8968 C 0 0 2 0 0 0 -1.7821 2.7192 -1.6346 H 0 0 0 0 0 0 -0.4924 1.0972 -1.0162 C 0 0 0 0 0 0 0.6249 0.8626 0.0197 C 0 0 2 0 0 0 0.9832 -0.1644 -0.0623 H 0 0 0 0 0 0 0.0715 1.0988 1.4407 C 0 0 0 0 0 0 1.7952 1.8325 -0.2487 C 0 0 0 0 0 0 1.3110 3.2983 -0.1328 C 0 0 0 0 0 0 0.1680 3.5234 -1.1629 C 0 0 0 0 0 0 0.7290 3.5214 1.2891 C 0 0 0 0 0 0 2.4365 4.2058 -0.3832 N 0 0 0 0 0 0 3.3690 4.6956 0.4425 C 0 0 0 0 0 0 4.3001 5.4230 -0.1594 N 0 0 0 0 0 0 3.8771 5.3116 -1.4519 C 0 0 0 0 0 0 2.7835 4.5747 -1.6428 N 0 0 0 0 0 0 -8.2013 2.3466 4.6148 H 0 0 0 0 0 0 -6.9328 1.8527 2.5346 H 0 0 0 0 0 0 -4.5202 2.2768 2.4177 H 0 0 0 0 0 0 -7.0305 3.2757 6.5913 H 0 0 0 0 0 0 -4.9937 4.0544 7.6743 H 0 0 0 0 0 0 -2.5609 4.5220 7.6016 H 0 0 0 0 0 0 -1.2667 4.0845 5.5649 H 0 0 0 0 0 0 -2.7917 3.0596 2.3738 H 0 0 0 0 0 0 -1.9500 3.8071 0.5822 H 0 0 0 0 0 0 -2.4045 2.1165 0.6814 H 0 0 0 0 0 0 -0.1189 0.9080 -2.0238 H 0 0 0 0 0 0 -1.3116 0.3944 -0.8572 H 0 0 0 0 0 0 -0.7287 0.3877 1.6521 H 0 0 0 0 0 0 0.8519 0.8976 2.1776 H 0 0 0 0 0 0 2.6053 1.6432 0.4570 H 0 0 0 0 0 0 2.2102 1.6525 -1.2418 H 0 0 0 0 0 0 -0.1820 4.5556 -1.1186 H 0 0 0 0 0 0 0.5304 3.3711 -2.1808 H 0 0 0 0 0 0 1.5065 3.3695 2.0392 H 0 0 0 0 0 0 0.3996 4.5560 1.3990 H 0 0 0 0 0 0 3.3766 4.5148 1.5074 H 0 0 0 0 0 0 4.3973 5.7749 -2.2780 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 21 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 M END > ZINC00694634 > 16_S_24_15_18_17 > 19_R_22_21_18_20 > 47.8245 > 0.000101467 > 1 > 16_S_24_15_18_17 > 19_R_22_21_18_20 > 16_S_24_15_18_17 > 19_R_22_21_18_20 > ZINC00694634-261 $$$$ ZINC00696894 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 4.8201 7.9084 -1.1842 C 0 0 0 0 0 0 5.6902 6.9780 -0.5542 O 0 0 0 0 0 0 5.2172 5.6986 -0.3877 C 0 0 0 0 0 0 6.0135 4.7738 0.2112 N 0 0 0 0 0 0 5.2019 3.7156 0.1901 C 0 0 0 0 0 0 4.0365 4.0166 -0.4278 N 0 0 0 0 0 0 4.0089 5.3185 -0.7878 N 0 0 0 0 0 0 2.9732 3.1088 -0.6490 C 0 0 0 0 0 0 1.6622 3.4775 -0.2866 C 0 0 0 0 0 0 0.5886 2.5905 -0.4961 C 0 0 0 0 0 0 0.8125 1.3243 -1.0901 C 0 0 0 0 0 0 2.1260 0.9642 -1.4606 C 0 0 0 0 0 0 3.1983 1.8524 -1.2516 C 0 0 0 0 0 0 -0.2117 0.3648 -1.3147 N 0 0 0 0 0 0 -1.5468 0.5206 -1.3109 C 0 0 0 0 0 0 -2.1318 1.5966 -1.2116 O 0 0 0 0 0 0 -2.3213 -0.7411 -1.5565 C 0 0 0 0 0 0 -3.5249 -0.6941 -2.2950 C 0 0 0 0 0 0 -4.2707 -1.8682 -2.5212 C 0 0 0 0 0 0 -3.8219 -3.0970 -2.0004 C 0 0 0 0 0 0 -2.6340 -3.1493 -1.2481 C 0 0 0 0 0 0 -1.8884 -1.9775 -1.0220 C 0 0 0 0 0 0 -2.2058 -4.3274 -0.7389 F 0 0 0 0 0 0 5.5911 2.4358 0.7810 C 0 0 0 0 0 0 6.8601 1.8806 0.4673 C 0 0 0 0 0 0 7.2649 0.6406 1.0130 C 0 0 0 0 0 0 6.3729 -0.0149 1.8758 C 0 0 0 0 0 0 5.1435 0.5244 2.1927 C 0 0 0 0 0 0 4.7194 1.7543 1.6668 C 0 0 0 0 0 0 4.4877 -0.3060 3.0419 O 0 0 0 0 0 0 5.3547 -1.3886 3.2661 C 0 0 0 0 0 0 6.5280 -1.2004 2.5169 O 0 0 0 0 0 0 5.3134 8.8775 -1.2533 H 0 0 0 0 0 0 4.5654 7.5906 -2.1962 H 0 0 0 0 0 0 3.9009 8.0418 -0.6119 H 0 0 0 0 0 0 1.4801 4.4448 0.1595 H 0 0 0 0 0 0 -0.3966 2.9065 -0.1869 H 0 0 0 0 0 0 2.3257 0.0054 -1.9166 H 0 0 0 0 0 0 4.1947 1.5642 -1.5539 H 0 0 0 0 0 0 0.0954 -0.5663 -1.5417 H 0 0 0 0 0 0 -3.8773 0.2498 -2.6898 H 0 0 0 0 0 0 -5.1884 -1.8246 -3.0901 H 0 0 0 0 0 0 -4.3899 -4.0002 -2.1685 H 0 0 0 0 0 0 -0.9929 -2.0430 -0.4220 H 0 0 0 0 0 0 7.5255 2.4172 -0.1945 H 0 0 0 0 0 0 8.2284 0.2119 0.7799 H 0 0 0 0 0 0 3.7557 2.1618 1.9343 H 0 0 0 0 0 0 5.6041 -1.4430 4.3267 H 0 0 0 0 0 0 4.8700 -2.3171 2.9622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC00696894 > 21.3155 > 9.688e-05 > 1 > ZINC00696894-262 $$$$ ZINC00702611 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.9616 0.5139 0.2980 C 0 0 0 0 0 0 -2.2366 1.8591 0.0026 C 0 0 0 0 0 0 -1.1597 2.7428 -0.2052 C 0 0 0 0 0 0 0.1492 2.2351 -0.0786 C 0 0 0 0 0 0 0.4159 0.9463 0.2038 N 0 0 0 0 0 0 -0.6198 0.1061 0.3875 C 0 0 0 0 0 0 -1.3922 4.2127 -0.5152 C 0 0 0 0 0 0 -2.3166 4.4077 -1.6234 N 0 0 0 0 0 0 -3.0452 5.5112 -1.8245 C 0 0 0 0 0 0 -2.9749 6.4928 -1.0854 O 0 0 0 0 0 0 -3.8732 5.4966 -3.0746 C 0 0 0 0 0 0 -4.6119 4.3554 -3.5560 C 0 0 0 0 0 0 -5.2683 4.6164 -4.7306 C 0 0 0 0 0 0 -5.0251 6.2485 -5.2622 S 0 0 0 0 0 0 -4.0244 6.6199 -3.8706 C 0 0 0 0 0 0 -3.4965 7.8513 -3.6244 N 0 0 0 0 0 0 -3.4026 8.9289 -4.4195 C 0 0 0 0 0 0 -3.7568 8.9786 -5.5967 O 0 0 0 0 0 0 -2.7909 10.1074 -3.7740 C 0 0 0 0 0 0 -2.5331 11.3577 -4.2667 C 0 0 0 0 0 0 -1.9321 12.0983 -3.2102 C 0 0 0 0 0 0 -1.8650 11.2456 -2.1453 C 0 0 0 0 0 0 -2.3821 10.0289 -2.4711 O 0 0 0 0 0 0 -6.1224 3.6594 -5.4958 C 0 0 0 0 0 0 -5.9354 2.2114 -5.0130 C 0 0 0 0 0 0 -5.8621 2.1381 -3.4767 C 0 0 0 0 0 0 -4.7106 2.9928 -2.9085 C 0 0 0 0 0 0 -2.7599 -0.1949 0.4616 H 0 0 0 0 0 0 -3.2577 2.2057 -0.0620 H 0 0 0 0 0 0 1.0069 2.8776 -0.2146 H 0 0 0 0 0 0 -0.3722 -0.9202 0.6152 H 0 0 0 0 0 0 -1.7731 4.6940 0.3883 H 0 0 0 0 0 0 -0.4478 4.7040 -0.7556 H 0 0 0 0 0 0 -2.3681 3.6929 -2.3314 H 0 0 0 0 0 0 -3.1189 7.9933 -2.6950 H 0 0 0 0 0 0 -2.7572 11.6862 -5.2715 H 0 0 0 0 0 0 -1.5932 13.1242 -3.2277 H 0 0 0 0 0 0 -1.4987 11.3359 -1.1323 H 0 0 0 0 0 0 -7.1665 3.9501 -5.3737 H 0 0 0 0 0 0 -5.9074 3.7305 -6.5628 H 0 0 0 0 0 0 -6.7359 1.5790 -5.3982 H 0 0 0 0 0 0 -5.0056 1.8162 -5.4244 H 0 0 0 0 0 0 -6.8071 2.5018 -3.0703 H 0 0 0 0 0 0 -5.7636 1.1044 -3.1437 H 0 0 0 0 0 0 -4.8409 3.0866 -1.8299 H 0 0 0 0 0 0 -3.7766 2.4514 -3.0612 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00702611 > -9.67989 > 0.000129392 > 1 > ZINC00702611-263 $$$$ ZINC00703557 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.3799 -1.2177 0.7679 C 0 0 0 0 0 0 2.2789 -0.2129 0.4548 C 0 0 0 0 0 0 2.4599 1.1176 0.2118 C 0 0 0 0 0 0 1.2521 2.0282 -0.0941 C 0 0 2 0 0 0 1.1388 2.6617 0.7821 H 0 0 0 0 0 0 0.0224 1.2514 -0.1551 N 0 0 0 0 0 0 -0.1244 -0.0437 0.1065 C 0 0 0 0 0 0 -1.3697 -0.4748 0.0229 N 0 0 0 0 0 0 -1.9896 0.7024 -0.3058 C 0 0 0 0 0 0 -1.2005 1.7753 -0.4027 N 0 0 0 0 0 0 1.0043 -0.7760 0.4363 N 0 0 0 0 0 0 1.4184 2.8869 -1.3527 C 0 0 0 0 0 0 1.6266 2.2436 -2.5945 C 0 0 0 0 0 0 1.7890 2.9943 -3.7738 C 0 0 0 0 0 0 1.7442 4.3992 -3.7231 C 0 0 0 0 0 0 1.5392 5.0494 -2.4918 C 0 0 0 0 0 0 1.3770 4.3037 -1.3076 C 0 0 0 0 0 0 1.1526 5.1641 0.1754 Cl 0 0 0 0 0 0 3.8087 1.6916 0.1690 C 0 0 0 0 0 0 4.7510 1.2011 -0.4514 O 0 0 0 0 0 0 3.8917 2.8399 0.8690 N 0 0 0 0 0 0 5.0074 3.7007 1.0552 C 0 0 0 0 0 0 4.7387 5.0308 1.4451 C 0 0 0 0 0 0 5.7919 5.9388 1.6672 C 0 0 0 0 0 0 7.1268 5.5222 1.5104 C 0 0 0 0 0 0 7.4061 4.1948 1.1353 C 0 0 0 0 0 0 6.3539 3.2854 0.9124 C 0 0 0 0 0 0 2.9825 -2.2007 1.0226 H 0 0 0 0 0 0 4.0391 -1.3418 -0.0927 H 0 0 0 0 0 0 3.9842 -0.8778 1.6101 H 0 0 0 0 0 0 -3.0562 0.7727 -0.4641 H 0 0 0 0 0 0 0.8689 -1.7607 0.6123 H 0 0 0 0 0 0 1.6651 1.1645 -2.6446 H 0 0 0 0 0 0 1.9496 2.4911 -4.7168 H 0 0 0 0 0 0 1.8698 4.9781 -4.6265 H 0 0 0 0 0 0 1.5093 6.1283 -2.4531 H 0 0 0 0 0 0 3.0290 3.1714 1.2670 H 0 0 0 0 0 0 3.7217 5.3727 1.5702 H 0 0 0 0 0 0 5.5748 6.9565 1.9576 H 0 0 0 0 0 0 7.9358 6.2182 1.6800 H 0 0 0 0 0 0 8.4296 3.8694 1.0192 H 0 0 0 0 0 0 6.6062 2.2718 0.6387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00703557 > 4_S_6_12_3_5 > 31.7869 > 5.06815e-05 > 1 > 4_S_6_12_3_5 > 4_S_6_12_3_5 > ZINC00703557-264 $$$$ ZINC00703558 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.6443 7.4939 -2.1828 C 0 0 0 0 0 0 2.5421 6.4575 -1.0713 C 0 0 0 0 0 0 2.3925 5.1127 -1.2471 C 0 0 0 0 0 0 2.3016 4.1700 -0.0287 C 0 0 1 0 0 0 3.2349 3.6125 -0.0246 H 0 0 0 0 0 0 2.3144 4.9292 1.2134 N 0 0 0 0 0 0 2.4815 6.2406 1.3525 C 0 0 0 0 0 0 2.5026 6.6533 2.6066 N 0 0 0 0 0 0 2.3453 5.4477 3.2389 C 0 0 0 0 0 0 2.2504 4.3766 2.4470 N 0 0 0 0 0 0 2.6199 7.0072 0.2069 N 0 0 0 0 0 0 1.1086 3.2086 -0.0686 C 0 0 0 0 0 0 -0.1982 3.7455 -0.1261 C 0 0 0 0 0 0 -1.3213 2.8985 -0.1691 C 0 0 0 0 0 0 -1.1485 1.5027 -0.1547 C 0 0 0 0 0 0 0.1481 0.9580 -0.0993 C 0 0 0 0 0 0 1.2764 1.8005 -0.0571 C 0 0 0 0 0 0 2.8420 1.0677 -0.0142 Cl 0 0 0 0 0 0 2.2466 4.5477 -2.5925 C 0 0 0 0 0 0 1.4852 4.9909 -3.4511 O 0 0 0 0 0 0 3.0265 3.4638 -2.7727 N 0 0 0 0 0 0 3.1577 2.6306 -3.9169 C 0 0 0 0 0 0 2.8285 3.0419 -5.2316 C 0 0 0 0 0 0 3.0065 2.1626 -6.3173 C 0 0 0 0 0 0 3.5210 0.8701 -6.1044 C 0 0 0 0 0 0 3.8624 0.4586 -4.8028 C 0 0 0 0 0 0 3.6856 1.3366 -3.7161 C 0 0 0 0 0 0 1.7077 7.5494 -2.7399 H 0 0 0 0 0 0 2.8589 8.4919 -1.7993 H 0 0 0 0 0 0 3.4387 7.2316 -2.8829 H 0 0 0 0 0 0 2.3143 5.3558 4.3151 H 0 0 0 0 0 0 2.7271 8.0021 0.3389 H 0 0 0 0 0 0 -0.3425 4.8166 -0.1401 H 0 0 0 0 0 0 -2.3152 3.3208 -0.2151 H 0 0 0 0 0 0 -2.0087 0.8499 -0.1889 H 0 0 0 0 0 0 0.2801 -0.1139 -0.0926 H 0 0 0 0 0 0 3.5454 3.1609 -1.9656 H 0 0 0 0 0 0 2.4436 4.0302 -5.4344 H 0 0 0 0 0 0 2.7482 2.4843 -7.3157 H 0 0 0 0 0 0 3.6558 0.1971 -6.9391 H 0 0 0 0 0 0 4.2600 -0.5321 -4.6369 H 0 0 0 0 0 0 3.9532 0.9991 -2.7255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00703558 > 4_R_6_12_3_5 > 31.7881 > 8.56436e-05 > 1 > 4_R_6_12_3_5 > 4_R_6_12_3_5 > ZINC00703558-265 $$$$ ZINC00703559 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.2525 -2.5144 0.6661 C 0 0 0 0 0 0 -1.0567 -1.7508 0.5091 C 0 0 0 0 0 0 -1.1798 -0.4077 0.2985 C 0 0 0 0 0 0 -2.5598 0.2621 0.2206 C 0 0 2 0 0 0 -2.6092 0.9969 1.0258 H 0 0 0 0 0 0 -3.6127 -0.7113 0.4782 N 0 0 0 0 0 0 -3.4693 -2.0184 0.6765 C 0 0 0 0 0 0 -4.6030 -2.6612 0.8879 N 0 0 0 0 0 0 -5.4731 -1.6044 0.8134 C 0 0 0 0 0 0 -4.9278 -0.4087 0.5773 N 0 0 0 0 0 0 -2.1888 -2.5508 0.6490 N 0 0 0 0 0 0 -2.7877 0.9679 -1.1159 C 0 0 0 0 0 0 -2.8960 0.2217 -2.3113 C 0 0 0 0 0 0 -3.0843 0.8785 -3.5429 C 0 0 0 0 0 0 -3.1609 2.2834 -3.5884 C 0 0 0 0 0 0 -3.0500 3.0317 -2.4013 C 0 0 0 0 0 0 -2.8638 2.3765 -1.1682 C 0 0 0 0 0 0 -3.3868 3.0857 -5.0981 Cl 0 0 0 0 0 0 -0.0203 0.4755 0.2085 C 0 0 0 0 0 0 0.1572 1.4412 0.9483 O 0 0 0 0 0 0 0.7843 0.1473 -0.8189 N 0 0 0 0 0 0 1.9985 0.7499 -1.2440 C 0 0 0 0 0 0 2.8040 1.5637 -0.4107 C 0 0 0 0 0 0 4.0069 2.1095 -0.8993 C 0 0 0 0 0 0 4.4206 1.8436 -2.2179 C 0 0 0 0 0 0 3.6308 1.0267 -3.0482 C 0 0 0 0 0 0 2.4278 0.4797 -2.5614 C 0 0 0 0 0 0 0.8920 -2.0338 1.4085 H 0 0 0 0 0 0 0.0887 -3.5409 0.9969 H 0 0 0 0 0 0 0.7970 -2.5578 -0.2775 H 0 0 0 0 0 0 -6.5398 -1.7203 0.9412 H 0 0 0 0 0 0 -2.1121 -3.5397 0.8368 H 0 0 0 0 0 0 -2.8415 -0.8571 -2.2865 H 0 0 0 0 0 0 -3.1724 0.3073 -4.4553 H 0 0 0 0 0 0 -3.1063 4.1097 -2.4380 H 0 0 0 0 0 0 -2.7733 2.9617 -0.2640 H 0 0 0 0 0 0 0.4453 -0.6087 -1.3908 H 0 0 0 0 0 0 2.5232 1.7790 0.6095 H 0 0 0 0 0 0 4.6127 2.7327 -0.2576 H 0 0 0 0 0 0 5.3434 2.2649 -2.5907 H 0 0 0 0 0 0 3.9476 0.8207 -4.0603 H 0 0 0 0 0 0 1.8348 -0.1425 -3.2156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00703559 > 4_R_6_3_12_5 > 29.9244 > 8.78918e-05 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC00703559-266 $$$$ ZINC00703560 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.0388 -2.0568 0.3985 C 0 0 0 0 0 0 1.0187 -0.5826 0.0135 C 0 0 0 0 0 0 -0.0809 0.2260 -0.0012 C 0 0 0 0 0 0 0.0337 1.7183 -0.3461 C 0 0 1 0 0 0 -0.3143 2.2792 0.5229 H 0 0 0 0 0 0 1.4281 2.0874 -0.5504 N 0 0 0 0 0 0 2.4847 1.2800 -0.5358 C 0 0 0 0 0 0 3.6351 1.8905 -0.7525 N 0 0 0 0 0 0 3.1802 3.1763 -0.8906 C 0 0 0 0 0 0 1.8619 3.3502 -0.7694 N 0 0 0 0 0 0 2.2768 -0.0702 -0.2960 N 0 0 0 0 0 0 -0.8128 2.1001 -1.5601 C 0 0 0 0 0 0 -0.4885 1.6063 -2.8441 C 0 0 0 0 0 0 -1.2846 1.9437 -3.9558 C 0 0 0 0 0 0 -2.4108 2.7719 -3.7912 C 0 0 0 0 0 0 -2.7406 3.2637 -2.5142 C 0 0 0 0 0 0 -1.9444 2.9291 -1.4013 C 0 0 0 0 0 0 -3.3868 3.1800 -5.1532 Cl 0 0 0 0 0 0 -1.4066 -0.2561 0.3766 C 0 0 0 0 0 0 -2.0752 0.2355 1.2837 O 0 0 0 0 0 0 -1.8305 -1.2472 -0.4287 N 0 0 0 0 0 0 -3.0490 -1.9769 -0.3989 C 0 0 0 0 0 0 -3.8785 -2.0721 0.7449 C 0 0 0 0 0 0 -5.0630 -2.8330 0.7022 C 0 0 0 0 0 0 -5.4269 -3.5104 -0.4765 C 0 0 0 0 0 0 -4.6017 -3.4294 -1.6137 C 0 0 0 0 0 0 -3.4168 -2.6694 -1.5728 C 0 0 0 0 0 0 0.5346 -2.6654 -0.3527 H 0 0 0 0 0 0 2.0558 -2.4381 0.4996 H 0 0 0 0 0 0 0.5389 -2.2116 1.3562 H 0 0 0 0 0 0 3.8417 4.0090 -1.0822 H 0 0 0 0 0 0 3.1028 -0.6494 -0.2580 H 0 0 0 0 0 0 0.3756 0.9723 -2.9812 H 0 0 0 0 0 0 -1.0329 1.5703 -4.9375 H 0 0 0 0 0 0 -3.6066 3.8969 -2.3889 H 0 0 0 0 0 0 -2.2110 3.3070 -0.4244 H 0 0 0 0 0 0 -1.2056 -1.4664 -1.1870 H 0 0 0 0 0 0 -3.6244 -1.5750 1.6692 H 0 0 0 0 0 0 -5.6918 -2.8962 1.5784 H 0 0 0 0 0 0 -6.3370 -4.0923 -0.5070 H 0 0 0 0 0 0 -4.8791 -3.9498 -2.5189 H 0 0 0 0 0 0 -2.7988 -2.6180 -2.4573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00703560 > 4_S_6_3_12_5 > 29.9244 > 8.09788e-05 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC00703560-267 $$$$ ZINC00703561 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.2549 -2.5121 0.6697 C 0 0 0 0 0 0 -1.0551 -1.7501 0.5115 C 0 0 0 0 0 0 -1.1800 -0.4076 0.2984 C 0 0 0 0 0 0 -2.5610 0.2603 0.2202 C 0 0 2 0 0 0 -2.6117 0.9938 1.0265 H 0 0 0 0 0 0 -3.6128 -0.7146 0.4763 N 0 0 0 0 0 0 -3.4675 -2.0211 0.6773 C 0 0 0 0 0 0 -4.6006 -2.6655 0.8872 N 0 0 0 0 0 0 -5.4724 -1.6104 0.8091 C 0 0 0 0 0 0 -4.9286 -0.4142 0.5719 N 0 0 0 0 0 0 -2.1861 -2.5513 0.6529 N 0 0 0 0 0 0 -2.7896 0.9683 -1.1150 C 0 0 0 0 0 0 -2.8979 0.2241 -2.3117 C 0 0 0 0 0 0 -3.0871 0.8832 -3.5420 C 0 0 0 0 0 0 -3.1646 2.2879 -3.5846 C 0 0 0 0 0 0 -3.0539 3.0343 -2.3966 C 0 0 0 0 0 0 -2.8667 2.3771 -1.1648 C 0 0 0 0 0 0 -3.4145 3.1753 -5.2483 Br 0 0 0 0 0 0 -0.0219 0.4775 0.2051 C 0 0 0 0 0 0 0.1506 1.4495 0.9378 O 0 0 0 0 0 0 0.7866 0.1439 -0.8175 N 0 0 0 0 0 0 2.0001 0.7470 -1.2441 C 0 0 0 0 0 0 2.7996 1.5720 -0.4162 C 0 0 0 0 0 0 4.0021 2.1177 -0.9060 C 0 0 0 0 0 0 4.4212 1.8407 -2.2207 C 0 0 0 0 0 0 3.6373 1.0127 -3.0455 C 0 0 0 0 0 0 2.4349 0.4657 -2.5574 C 0 0 0 0 0 0 0.8953 -2.0280 1.4091 H 0 0 0 0 0 0 0.0924 -3.5373 1.0052 H 0 0 0 0 0 0 0.7981 -2.5594 -0.2745 H 0 0 0 0 0 0 -6.5392 -1.7279 0.9348 H 0 0 0 0 0 0 -2.1081 -3.5399 0.8425 H 0 0 0 0 0 0 -2.8426 -0.8547 -2.2889 H 0 0 0 0 0 0 -3.1752 0.3147 -4.4560 H 0 0 0 0 0 0 -3.1109 4.1122 -2.4326 H 0 0 0 0 0 0 -2.7761 2.9607 -0.2594 H 0 0 0 0 0 0 0.4524 -0.6186 -1.3836 H 0 0 0 0 0 0 2.5148 1.7961 0.6010 H 0 0 0 0 0 0 4.6033 2.7495 -0.2685 H 0 0 0 0 0 0 5.3435 2.2619 -2.5945 H 0 0 0 0 0 0 3.9583 0.7981 -4.0546 H 0 0 0 0 0 0 1.8466 -0.1652 -3.2076 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00703561 > 4_R_6_3_12_5 > 29.8214 > 9.9199e-05 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC00703561-268 $$$$ ZINC00703562 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.0364 -2.0560 0.4053 C 0 0 0 0 0 0 1.0178 -0.5825 0.0177 C 0 0 0 0 0 0 -0.0812 0.2269 -0.0011 C 0 0 0 0 0 0 0.0355 1.7187 -0.3476 C 0 0 1 0 0 0 -0.3108 2.2807 0.5212 H 0 0 0 0 0 0 1.4304 2.0857 -0.5529 N 0 0 0 0 0 0 2.4863 1.2775 -0.5341 C 0 0 0 0 0 0 3.6374 1.8863 -0.7520 N 0 0 0 0 0 0 3.1836 3.1720 -0.8953 C 0 0 0 0 0 0 1.8654 3.3473 -0.7764 N 0 0 0 0 0 0 2.2770 -0.0716 -0.2898 N 0 0 0 0 0 0 -0.8114 2.1017 -1.5610 C 0 0 0 0 0 0 -0.4884 1.6079 -2.8454 C 0 0 0 0 0 0 -1.2849 1.9468 -3.9564 C 0 0 0 0 0 0 -2.4099 2.7762 -3.7905 C 0 0 0 0 0 0 -2.7384 3.2679 -2.5134 C 0 0 0 0 0 0 -1.9420 2.9320 -1.4012 C 0 0 0 0 0 0 -3.4869 3.2274 -5.2920 Br 0 0 0 0 0 0 -1.4088 -0.2532 0.3732 C 0 0 0 0 0 0 -2.0827 0.2454 1.2724 O 0 0 0 0 0 0 -1.8284 -1.2504 -0.4269 N 0 0 0 0 0 0 -3.0474 -1.9795 -0.3989 C 0 0 0 0 0 0 -3.8853 -2.0637 0.7397 C 0 0 0 0 0 0 -5.0697 -2.8245 0.6954 C 0 0 0 0 0 0 -5.4254 -3.5127 -0.4796 C 0 0 0 0 0 0 -4.5920 -3.4426 -1.6114 C 0 0 0 0 0 0 -3.4069 -2.6828 -1.5690 C 0 0 0 0 0 0 0.5363 -2.6662 -0.3472 H 0 0 0 0 0 0 2.0530 -2.4368 0.5123 H 0 0 0 0 0 0 0.5319 -2.2094 1.3609 H 0 0 0 0 0 0 3.8460 4.0034 -1.0893 H 0 0 0 0 0 0 3.1025 -0.6514 -0.2489 H 0 0 0 0 0 0 0.3749 0.9729 -2.9833 H 0 0 0 0 0 0 -1.0354 1.5740 -4.9388 H 0 0 0 0 0 0 -3.6039 3.9019 -2.3886 H 0 0 0 0 0 0 -2.2076 3.3097 -0.4238 H 0 0 0 0 0 0 -1.1986 -1.4767 -1.1790 H 0 0 0 0 0 0 -3.6377 -1.5583 1.6613 H 0 0 0 0 0 0 -5.7049 -2.8793 1.5676 H 0 0 0 0 0 0 -6.3355 -4.0945 -0.5113 H 0 0 0 0 0 0 -4.8630 -3.9713 -2.5137 H 0 0 0 0 0 0 -2.7826 -2.6400 -2.4494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00703562 > 4_S_6_3_12_5 > 29.8214 > 7.49683e-05 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC00703562-269 $$$$ ZINC00703564 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -5.0288 2.2836 2.7817 C 0 0 0 0 0 0 -4.4019 2.0022 1.4218 C 0 0 0 0 0 0 -3.4241 1.0850 1.1654 C 0 0 0 0 0 0 -2.9125 0.8455 -0.2635 C 0 0 1 0 0 0 -3.1246 -0.1957 -0.5116 H 0 0 0 0 0 0 -3.6546 1.6634 -1.2131 N 0 0 0 0 0 0 -4.6024 2.5552 -0.9395 C 0 0 0 0 0 0 -5.1085 3.1505 -2.0037 N 0 0 0 0 0 0 -4.3773 2.5211 -2.9775 C 0 0 0 0 0 0 -3.4961 1.6108 -2.5559 N 0 0 0 0 0 0 -4.9532 2.7552 0.3874 N 0 0 0 0 0 0 -1.4119 1.0971 -0.3963 C 0 0 0 0 0 0 -0.5440 0.0472 -0.7664 C 0 0 0 0 0 0 0.8427 0.2752 -0.8653 C 0 0 0 0 0 0 1.3686 1.5531 -0.5924 C 0 0 0 0 0 0 0.5075 2.6031 -0.2228 C 0 0 0 0 0 0 -0.8779 2.3770 -0.1266 C 0 0 0 0 0 0 1.2128 4.3272 0.1601 Br 0 0 0 0 0 0 -2.8568 0.2390 2.2119 C 0 0 0 0 0 0 -2.8718 -0.9897 2.1755 O 0 0 0 0 0 0 -2.2585 0.9640 3.1749 N 0 0 0 0 0 0 -1.5852 0.5287 4.3474 C 0 0 0 0 0 0 -1.7771 -0.7455 4.9348 C 0 0 0 0 0 0 -1.0869 -1.0964 6.1113 C 0 0 0 0 0 0 -0.2065 -0.1795 6.7156 C 0 0 0 0 0 0 -0.0192 1.0925 6.1434 C 0 0 0 0 0 0 -0.7087 1.4454 4.9672 C 0 0 0 0 0 0 -5.9042 2.9296 2.7013 H 0 0 0 0 0 0 -5.3543 1.3559 3.2553 H 0 0 0 0 0 0 -4.3190 2.7764 3.4467 H 0 0 0 0 0 0 -4.5028 2.7373 -4.0288 H 0 0 0 0 0 0 -5.6961 3.4171 0.5583 H 0 0 0 0 0 0 -0.9377 -0.9388 -0.9713 H 0 0 0 0 0 0 1.5034 -0.5317 -1.1478 H 0 0 0 0 0 0 2.4316 1.7299 -0.6647 H 0 0 0 0 0 0 -1.5286 3.1920 0.1542 H 0 0 0 0 0 0 -2.2521 1.9572 3.0093 H 0 0 0 0 0 0 -2.4536 -1.4690 4.5047 H 0 0 0 0 0 0 -1.2366 -2.0722 6.5502 H 0 0 0 0 0 0 0.3226 -0.4517 7.6177 H 0 0 0 0 0 0 0.6551 1.7981 6.6066 H 0 0 0 0 0 0 -0.5488 2.4259 4.5426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00703564 > 4_S_6_3_12_5 > 28.6963 > 6.71041e-05 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC00703564-270 $$$$ ZINC00704398 3D Structure written by MMmdl. 49 54 0 0 1 0 999 V2000 1.0864 4.3289 -0.4311 C 0 0 0 0 0 0 -0.3743 3.9046 -0.1759 C 0 0 2 0 0 0 -0.5722 3.2615 1.2040 C 0 0 0 0 0 0 0.1725 1.9108 1.2766 C 0 0 0 0 0 0 -0.0930 0.9468 0.0860 C 0 0 0 0 0 0 -0.6912 1.5823 -1.1777 C 0 0 0 0 0 0 -0.8420 2.9140 -1.2236 C 0 0 0 0 0 0 -1.6408 3.5557 -2.1729 N 0 0 0 0 0 0 -2.2091 2.9052 -3.2201 C 0 0 0 0 0 0 -2.8524 3.5077 -4.0821 O 0 0 0 0 0 0 -1.9740 1.4462 -3.2740 C 0 0 0 0 0 0 -1.2533 0.8075 -2.2945 C 0 0 0 0 0 0 -1.0266 -0.6525 -2.3323 C 0 0 0 0 0 0 0.1249 -1.2459 -2.0103 N 0 0 0 0 0 0 0.9808 -0.7928 -1.7255 H 0 0 0 0 0 0 0.0005 -2.5844 -2.1393 N 0 0 0 0 0 0 -1.2640 -2.7096 -2.5379 C 0 0 0 0 0 0 -1.9594 -1.5412 -2.6630 N 0 0 0 0 0 0 -2.4510 0.7385 -4.4847 C 0 0 0 0 0 0 -1.5219 0.2672 -5.4392 C 0 0 0 0 0 0 -1.9743 -0.3967 -6.5960 C 0 0 0 0 0 0 -3.3541 -0.5860 -6.8066 C 0 0 0 0 0 0 -4.2830 -0.1096 -5.8611 C 0 0 0 0 0 0 -3.8338 0.5537 -4.7026 C 0 0 0 0 0 0 -1.9314 4.8625 -1.6931 C 0 0 0 0 0 0 -1.2686 5.0728 -0.4845 C 0 0 0 0 0 0 -1.4156 6.2648 0.2461 C 0 0 0 0 0 0 -2.2667 7.2627 -0.2756 C 0 0 0 0 0 0 -2.9419 7.0603 -1.5025 C 0 0 0 0 0 0 -2.7823 5.8562 -2.2239 C 0 0 0 0 0 0 1.4080 5.0817 0.2892 H 0 0 0 0 0 0 1.7799 3.4916 -0.3674 H 0 0 0 0 0 0 1.2029 4.7616 -1.4257 H 0 0 0 0 0 0 -0.2394 3.9317 1.9975 H 0 0 0 0 0 0 -1.6364 3.0891 1.3745 H 0 0 0 0 0 0 -0.0734 1.4092 2.2134 H 0 0 0 0 0 0 1.2434 2.1052 1.3385 H 0 0 0 0 0 0 -0.7855 0.1713 0.4185 H 0 0 0 0 0 0 0.8427 0.4455 -0.1575 H 0 0 0 0 0 0 -1.7034 -3.6763 -2.7382 H 0 0 0 0 0 0 -0.4625 0.4094 -5.2867 H 0 0 0 0 0 0 -1.2629 -0.7606 -7.3227 H 0 0 0 0 0 0 -3.7007 -1.0950 -7.6942 H 0 0 0 0 0 0 -5.3413 -0.2520 -6.0232 H 0 0 0 0 0 0 -4.5514 0.9180 -3.9821 H 0 0 0 0 0 0 -0.8834 6.4174 1.1736 H 0 0 0 0 0 0 -2.3990 8.1902 0.2625 H 0 0 0 0 0 0 -3.5899 7.8324 -1.8913 H 0 0 0 0 0 0 -3.3149 5.7148 -3.1531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 1 0 0 0 2 26 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC00704398 > 2_R_7_26_3_1 > 78.3715 > 0.000102913 > 1 > 2_R_7_26_3_1 > 2_R_7_26_3_1 > ZINC00704398-271 $$$$ ZINC00704928 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.5169 -1.6196 -0.0193 C 0 0 0 0 0 0 -1.0537 -1.2976 -0.0009 C 0 0 0 0 0 0 -0.4296 -0.0148 0.0402 C 0 0 0 0 0 0 -0.6537 1.3908 0.0835 C 0 0 0 0 0 0 0.5300 2.1000 0.1180 C 0 0 0 0 0 0 1.9420 1.0347 0.1209 S 0 0 0 0 0 0 0.8829 -0.3357 0.0420 C 0 0 0 0 0 0 1.0386 -1.7115 0.0008 N 0 0 0 0 0 0 -0.1892 -2.3039 -0.0176 N 0 0 0 0 0 0 2.2211 -2.4930 -0.0007 C 0 0 0 0 0 0 3.4001 -2.0190 -0.6185 C 0 0 0 0 0 0 4.5719 -2.8016 -0.6121 C 0 0 0 0 0 0 4.5728 -4.0653 0.0089 C 0 0 0 0 0 0 3.3996 -4.5486 0.6191 C 0 0 0 0 0 0 2.2280 -3.7663 0.6118 C 0 0 0 0 0 0 0.7395 3.5612 0.1919 C 0 0 0 0 0 0 -0.2015 4.2835 0.5116 O 0 0 0 0 0 0 1.9541 4.0117 -0.1717 N 0 0 0 0 0 0 2.4567 5.3414 -0.1933 C 0 0 0 0 0 0 3.6279 5.5781 -0.9426 C 0 0 0 0 0 0 4.1986 6.8644 -0.9988 C 0 0 0 0 0 0 3.6082 7.9423 -0.2952 C 0 0 0 0 0 0 2.4458 7.6998 0.4611 C 0 0 0 0 0 0 1.8728 6.4152 0.5187 C 0 0 0 0 0 0 4.0974 9.2299 -0.2930 O 0 0 0 0 0 0 5.2596 9.5073 -1.0600 C 0 0 0 0 0 0 -2.7802 -2.1880 -0.9113 H 0 0 0 0 0 0 -2.7963 -2.2142 0.8504 H 0 0 0 0 0 0 -3.1209 -0.7126 -0.0111 H 0 0 0 0 0 0 -1.6387 1.8347 0.0944 H 0 0 0 0 0 0 3.4110 -1.0615 -1.1151 H 0 0 0 0 0 0 5.4693 -2.4348 -1.0888 H 0 0 0 0 0 0 5.4707 -4.6667 0.0125 H 0 0 0 0 0 0 3.3948 -5.5202 1.0915 H 0 0 0 0 0 0 1.3298 -4.1429 1.0802 H 0 0 0 0 0 0 2.5862 3.3013 -0.5011 H 0 0 0 0 0 0 4.0996 4.7753 -1.4896 H 0 0 0 0 0 0 5.0913 6.9983 -1.5895 H 0 0 0 0 0 0 1.9876 8.5114 1.0070 H 0 0 0 0 0 0 0.9884 6.2795 1.1228 H 0 0 0 0 0 0 5.0959 9.3049 -2.1193 H 0 0 0 0 0 0 5.5114 10.5632 -0.9617 H 0 0 0 0 0 0 6.1160 8.9304 -0.7086 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00704928 > 14.996 > 0.000149008 > 1 > ZINC00704928-272 $$$$ ZINC00705335 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.5653 0.1931 0.5181 C 0 0 0 0 0 0 3.4543 1.2280 0.5732 C 0 0 0 0 0 0 3.8006 2.5672 0.8457 C 0 0 0 0 0 0 2.8114 3.5631 0.8922 C 0 0 0 0 0 0 1.4659 3.2288 0.6664 C 0 0 0 0 0 0 1.0957 1.8889 0.4037 C 0 0 0 0 0 0 2.0947 0.8800 0.3548 C 0 0 0 0 0 0 1.6923 -0.5651 0.0653 C 0 0 0 0 0 0 -0.2481 1.5085 0.1387 N 0 0 0 0 0 0 -1.4020 2.1203 0.4574 C 0 0 0 0 0 0 -1.5015 3.1998 1.0360 O 0 0 0 0 0 0 -2.6167 1.3342 0.0571 C 0 0 0 0 0 0 -2.6985 -0.0249 0.4360 C 0 0 0 0 0 0 -3.8017 -0.8307 0.0677 C 0 0 0 0 0 0 -4.8534 -0.2372 -0.6695 C 0 0 0 0 0 0 -4.7927 1.1216 -1.0299 C 0 0 0 0 0 0 -3.6824 1.9128 -0.6775 C 0 0 0 0 0 0 -3.6595 3.5582 -1.2120 Cl 0 0 0 0 0 0 -3.8408 -2.2184 0.4283 N 0 0 0 0 0 0 -2.7677 -3.0552 0.3473 C 0 0 0 0 0 0 -1.6186 -2.8031 -0.0245 O 0 0 0 0 0 0 -3.2282 -4.3884 0.8044 C 0 0 0 0 0 0 -2.5294 -5.6018 0.9186 C 0 0 0 0 0 0 -3.2590 -6.7183 1.3949 C 0 0 0 0 0 0 -4.6329 -6.5979 1.7364 C 0 0 0 0 0 0 -5.3062 -5.3586 1.6088 C 0 0 0 0 0 0 -4.5529 -4.2722 1.1333 C 0 0 0 0 0 0 -4.9494 -2.8638 0.8891 C 0 0 0 0 0 0 -6.0796 -2.4164 1.0861 O 0 0 0 0 0 0 4.4578 -0.5259 1.3305 H 0 0 0 0 0 0 4.5461 -0.3417 -0.4318 H 0 0 0 0 0 0 5.5475 0.6568 0.6138 H 0 0 0 0 0 0 4.8314 2.8427 1.0165 H 0 0 0 0 0 0 3.0835 4.5887 1.0944 H 0 0 0 0 0 0 0.7350 4.0232 0.6897 H 0 0 0 0 0 0 1.4257 -0.6763 -0.9859 H 0 0 0 0 0 0 2.4781 -1.2846 0.2856 H 0 0 0 0 0 0 0.8342 -0.8583 0.6709 H 0 0 0 0 0 0 -0.3606 0.6109 -0.3024 H 0 0 0 0 0 0 -1.8947 -0.4470 1.0236 H 0 0 0 0 0 0 -5.7187 -0.8117 -0.9698 H 0 0 0 0 0 0 -5.6015 1.5626 -1.5941 H 0 0 0 0 0 0 -1.4835 -5.6745 0.6539 H 0 0 0 0 0 0 -2.7648 -7.6739 1.5002 H 0 0 0 0 0 0 -5.1709 -7.4627 2.0985 H 0 0 0 0 0 0 -6.3511 -5.2471 1.8642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC00705335 > 62.6291 > 8.55598e-05 > 1 > ZINC00705335-273 $$$$ ZINC00712308 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -4.0282 11.6386 7.6744 C 0 0 0 0 0 0 -4.0072 10.1413 7.7270 C 0 0 0 0 0 0 -3.4491 9.2298 6.7812 C 0 0 0 0 0 0 -2.7516 9.1126 5.5453 C 0 0 0 0 0 0 -2.5136 7.7945 5.2116 C 0 0 0 0 0 0 -3.1302 6.6779 6.4369 S 0 0 0 0 0 0 -3.7196 8.0320 7.3450 C 0 0 0 0 0 0 -4.3953 8.2087 8.5413 N 0 0 0 0 0 0 -4.5620 9.5419 8.7726 N 0 0 0 0 0 0 -4.8653 7.2471 9.4706 C 0 0 0 0 0 0 -5.3107 5.9788 9.0356 C 0 0 0 0 0 0 -5.7731 5.0280 9.9672 C 0 0 0 0 0 0 -5.7969 5.3393 11.3401 C 0 0 0 0 0 0 -5.3631 6.6041 11.7809 C 0 0 0 0 0 0 -4.9016 7.5547 10.8493 C 0 0 0 0 0 0 -1.8056 7.2435 4.0371 C 0 0 0 0 0 0 -1.1058 7.9902 3.3574 O 0 0 0 0 0 0 -2.0402 5.9509 3.7471 N 0 0 0 0 0 0 -1.5000 5.1481 2.7048 C 0 0 0 0 0 0 -2.1933 3.9649 2.3767 C 0 0 0 0 0 0 -1.7063 3.1113 1.3700 C 0 0 0 0 0 0 -0.5165 3.4264 0.6875 C 0 0 0 0 0 0 0.2023 4.6031 1.0114 C 0 0 0 0 0 0 -0.2972 5.4513 2.0210 C 0 0 0 0 0 0 1.3791 4.9827 0.4031 O 0 0 0 0 0 0 1.8931 4.1641 -0.6367 C 0 0 0 0 0 0 -5.0509 12.0153 7.6908 H 0 0 0 0 0 0 -3.5008 12.0661 8.5271 H 0 0 0 0 0 0 -3.5507 12.0085 6.7673 H 0 0 0 0 0 0 -2.4453 9.9629 4.9534 H 0 0 0 0 0 0 -5.3168 5.7311 7.9858 H 0 0 0 0 0 0 -6.1151 4.0610 9.6279 H 0 0 0 0 0 0 -6.1532 4.6111 12.0548 H 0 0 0 0 0 0 -5.3852 6.8487 12.8330 H 0 0 0 0 0 0 -4.5712 8.5246 11.1929 H 0 0 0 0 0 0 -2.7195 5.5012 4.3378 H 0 0 0 0 0 0 -3.1087 3.7039 2.8875 H 0 0 0 0 0 0 -2.2467 2.2103 1.1194 H 0 0 0 0 0 0 -0.1737 2.7470 -0.0776 H 0 0 0 0 0 0 0.2727 6.3365 2.2606 H 0 0 0 0 0 0 2.8128 4.6058 -1.0201 H 0 0 0 0 0 0 1.1918 4.0892 -1.4688 H 0 0 0 0 0 0 2.1342 3.1640 -0.2741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00712308 > 20.6083 > 9.54765e-05 > 1 > ZINC00712308-274 $$$$ ZINC00714287 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.4863 8.9539 6.8835 C 0 0 0 0 0 0 -0.1492 9.3371 5.4524 C 0 0 0 0 0 0 0.2900 10.6524 5.1984 C 0 0 0 0 0 0 0.6246 11.0515 3.8942 C 0 0 0 0 0 0 0.5224 10.1387 2.8313 C 0 0 0 0 0 0 0.0728 8.8172 3.0620 C 0 0 0 0 0 0 -0.2632 8.4112 4.3812 C 0 0 0 0 0 0 -0.7420 6.9819 4.6255 C 0 0 0 0 0 0 -0.0203 7.8491 2.0236 N 0 0 0 0 0 0 -0.0717 7.9958 0.6885 C 0 0 0 0 0 0 -0.0318 9.0728 0.0991 O 0 0 0 0 0 0 -0.2001 6.7099 -0.1289 C 0 0 0 0 0 0 -0.3596 5.1828 0.8642 S 0 0 0 0 0 0 -0.5008 4.0026 -0.4448 C 0 0 0 0 0 0 -0.4647 4.3130 -1.7374 N 0 0 0 0 0 0 -0.6676 3.0868 -2.3086 C 0 0 0 0 0 0 -0.8261 2.0711 -1.4646 N 0 0 0 0 0 0 -0.6865 2.6831 -0.2692 N 0 0 0 0 0 0 -0.7943 2.0329 0.9831 C 0 0 0 0 0 0 0.2316 2.1320 1.9498 C 0 0 0 0 0 0 0.1094 1.4631 3.1837 C 0 0 0 0 0 0 -1.0320 0.6828 3.4524 C 0 0 0 0 0 0 -2.0484 0.5655 2.4843 C 0 0 0 0 0 0 -1.9268 1.2346 1.2505 C 0 0 0 0 0 0 -1.5460 8.7146 6.9750 H 0 0 0 0 0 0 0.0997 8.0901 7.1981 H 0 0 0 0 0 0 -0.2698 9.7676 7.5761 H 0 0 0 0 0 0 0.3778 11.3662 6.0048 H 0 0 0 0 0 0 0.9660 12.0588 3.7062 H 0 0 0 0 0 0 0.8049 10.4762 1.8458 H 0 0 0 0 0 0 0.0822 6.2825 4.4843 H 0 0 0 0 0 0 -1.1441 6.8215 5.6235 H 0 0 0 0 0 0 -1.5380 6.7219 3.9269 H 0 0 0 0 0 0 -0.1238 6.8920 2.3253 H 0 0 0 0 0 0 0.6737 6.6287 -0.7761 H 0 0 0 0 0 0 -1.0705 6.8071 -0.7787 H 0 0 0 0 0 0 -0.7090 2.9425 -3.3787 H 0 0 0 0 0 0 1.1160 2.7182 1.7465 H 0 0 0 0 0 0 0.8944 1.5438 3.9218 H 0 0 0 0 0 0 -1.1243 0.1668 4.3976 H 0 0 0 0 0 0 -2.9193 -0.0418 2.6848 H 0 0 0 0 0 0 -2.7022 1.1360 0.5041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00714287 > 3.53025 > 0.000117473 > 1 > ZINC00714287-275 $$$$ ZINC00715346 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.7101 -4.7903 1.5098 C 0 0 0 0 0 0 -2.7395 -3.6380 1.8419 C 0 0 0 0 0 0 -1.8563 -4.0709 3.0311 C 0 0 0 0 0 0 -1.8831 -3.1794 0.6146 C 0 0 1 0 0 0 -1.3130 -4.0576 0.3040 H 0 0 0 0 0 0 -2.7246 -2.7364 -0.5999 C 0 0 0 0 0 0 -3.0497 -1.5568 -0.7167 O 0 0 0 0 0 0 -3.0481 -3.7010 -1.4779 N 0 0 0 0 0 0 -3.8090 -3.6090 -2.6761 C 0 0 0 0 0 0 -4.3584 -4.8062 -3.1847 C 0 0 0 0 0 0 -5.1098 -4.7995 -4.3759 C 0 0 0 0 0 0 -5.3110 -3.5946 -5.0752 C 0 0 0 0 0 0 -4.7570 -2.3976 -4.5852 C 0 0 0 0 0 0 -4.0064 -2.4028 -3.3934 C 0 0 0 0 0 0 -4.9930 -0.9251 -5.4520 Cl 0 0 0 0 0 0 -0.9100 -2.1031 0.9132 N 0 0 0 0 0 0 -1.1091 -1.0067 1.6983 C 0 0 0 0 0 0 -2.0646 -0.7290 2.4219 O 0 0 0 0 0 0 0.0974 -0.1555 1.5515 C 0 0 0 0 0 0 0.4243 1.0694 2.1565 C 0 0 0 0 0 0 1.6694 1.6457 1.8050 C 0 0 0 0 0 0 2.5346 1.0008 0.8804 C 0 0 0 0 0 0 2.1727 -0.2337 0.2881 C 0 0 0 0 0 0 0.9318 -0.7763 0.6609 C 0 0 0 0 0 0 0.2624 -2.0269 0.2335 C 0 0 0 0 0 0 0.7155 -2.8266 -0.5866 O 0 0 0 0 0 0 -3.1834 -5.6607 1.1176 H 0 0 0 0 0 0 -4.2535 -5.1106 2.3997 H 0 0 0 0 0 0 -4.4656 -4.4919 0.7823 H 0 0 0 0 0 0 -3.3686 -2.8094 2.1699 H 0 0 0 0 0 0 -1.2312 -3.2602 3.4030 H 0 0 0 0 0 0 -2.4669 -4.3993 3.8729 H 0 0 0 0 0 0 -1.1989 -4.8973 2.7594 H 0 0 0 0 0 0 -2.7546 -4.6282 -1.2162 H 0 0 0 0 0 0 -4.2156 -5.7414 -2.6626 H 0 0 0 0 0 0 -5.5323 -5.7187 -4.7549 H 0 0 0 0 0 0 -5.8860 -3.5855 -5.9898 H 0 0 0 0 0 0 -3.5857 -1.4678 -3.0556 H 0 0 0 0 0 0 -0.2504 1.5453 2.8546 H 0 0 0 0 0 0 1.9633 2.5888 2.2434 H 0 0 0 0 0 0 3.4791 1.4595 0.6241 H 0 0 0 0 0 0 2.8151 -0.7385 -0.4199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC00715346 > 4_S_16_6_2_5 > 13.8385 > 7.88818e-05 > 1 > 4_S_16_6_2_5 > 4_S_16_6_2_5 > ZINC00715346-276 $$$$ ZINC00715365 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.5566 0.9163 -0.8179 C 0 0 0 0 0 0 -0.4464 1.6224 0.5201 C 0 0 0 0 0 0 -0.2057 1.1182 1.7374 C 0 0 0 0 0 0 -0.3132 2.1856 2.7118 C 0 0 0 0 0 0 -0.1992 2.0966 3.9353 O 0 0 0 0 0 0 -0.5872 3.2989 1.9920 N 0 0 0 0 0 0 -0.6695 2.9711 0.6309 N 0 0 0 0 0 0 0.0075 3.9367 -0.2309 C 0 0 0 0 0 0 -0.9851 4.5691 2.5037 C 0 0 0 0 0 0 -0.2994 5.1582 3.5909 C 0 0 0 0 0 0 -0.6867 6.4220 4.0774 C 0 0 0 0 0 0 -1.7605 7.1092 3.4800 C 0 0 0 0 0 0 -2.4479 6.5312 2.3958 C 0 0 0 0 0 0 -2.0612 5.2673 1.9090 C 0 0 0 0 0 0 0.0351 -0.2047 2.1072 N 0 0 0 0 0 0 1.0735 -1.0075 1.7656 C 0 0 0 0 0 0 2.3451 -0.6540 0.7558 S 0 0 0 0 0 0 1.0193 -2.2006 2.4033 N 0 0 0 0 0 0 0.0650 -2.5895 3.2983 N 0 0 0 0 0 0 0.1936 -3.7132 3.9191 C 0 0 0 0 0 0 1.3628 -4.6127 3.8658 C 0 0 0 0 0 0 1.1519 -5.9990 3.7045 C 0 0 0 0 0 0 2.2452 -6.8864 3.6562 C 0 0 0 0 0 0 3.5586 -6.3944 3.7795 C 0 0 0 0 0 0 3.7778 -5.0154 3.9584 C 0 0 0 0 0 0 2.6847 -4.1285 4.0070 C 0 0 0 0 0 0 -1.0572 -0.0445 -0.6969 H 0 0 0 0 0 0 0.4326 0.7360 -1.2378 H 0 0 0 0 0 0 -1.1293 1.5089 -1.5312 H 0 0 0 0 0 0 0.3048 3.4810 -1.1757 H 0 0 0 0 0 0 -0.6492 4.7753 -0.4617 H 0 0 0 0 0 0 0.9091 4.3270 0.2438 H 0 0 0 0 0 0 0.5271 4.6419 4.0587 H 0 0 0 0 0 0 -0.1591 6.8620 4.9112 H 0 0 0 0 0 0 -2.0582 8.0779 3.8556 H 0 0 0 0 0 0 -3.2746 7.0556 1.9390 H 0 0 0 0 0 0 -2.6011 4.8296 1.0819 H 0 0 0 0 0 0 -0.5137 -0.5386 2.8865 H 0 0 0 0 0 0 1.7596 -2.8661 2.2224 H 0 0 0 0 0 0 -0.6423 -4.0409 4.5383 H 0 0 0 0 0 0 0.1487 -6.3895 3.6068 H 0 0 0 0 0 0 2.0763 -7.9456 3.5244 H 0 0 0 0 0 0 4.3975 -7.0750 3.7428 H 0 0 0 0 0 0 4.7850 -4.6374 4.0638 H 0 0 0 0 0 0 2.8688 -3.0746 4.1659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00715365 > 41.2051 > 0.000153872 > 1 > ZINC00715365-277 $$$$ ZINC00716250 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 0.1527 4.2833 -0.1565 C 0 0 0 0 0 0 -0.4886 3.5778 -1.1872 C 0 0 0 0 0 0 -0.5825 2.1753 -1.1294 C 0 0 0 0 0 0 -0.0522 1.4440 -0.0323 C 0 0 0 0 0 0 0.6185 2.1736 0.9907 C 0 0 0 0 0 0 0.7091 3.5799 0.9249 C 0 0 0 0 0 0 1.2786 1.4783 2.1678 C 0 0 0 0 0 0 0.8781 0.0099 2.2942 C 0 0 0 0 0 0 0.8350 -0.6736 0.9238 C 0 0 0 0 0 0 -0.1285 0.0011 0.0324 N 0 0 0 0 0 0 -1.0963 -0.7252 -0.6006 C 0 0 0 0 0 0 -2.1707 -0.2434 -0.9637 O 0 0 0 0 0 0 -0.8716 -2.2230 -0.8428 C 0 0 0 0 0 0 -1.7960 -2.9033 -2.2584 S 0 0 0 0 0 0 -1.4517 -4.6385 -2.1111 C 0 0 0 0 0 0 -2.2045 -5.4178 -2.8949 N 0 0 0 0 0 0 -1.8682 -6.7269 -2.7229 C 0 0 0 0 0 0 -0.8566 -7.1807 -1.8344 C 0 0 0 0 0 0 -0.8237 -8.6164 -1.9565 C 0 0 0 0 0 0 -0.0682 -9.6567 -1.3675 C 0 0 0 0 0 0 -0.2916 -11.0028 -1.7174 C 0 0 0 0 0 0 -1.2781 -11.3323 -2.6658 C 0 0 0 0 0 0 -2.0437 -10.3162 -3.2670 C 0 0 0 0 0 0 -1.8210 -8.9696 -2.9177 C 0 0 0 0 0 0 -2.4444 -7.8090 -3.3718 N 0 0 0 0 0 0 -3.1865 -7.7485 -4.0523 H 0 0 0 0 0 0 -0.1668 -6.2952 -1.1017 N 0 0 0 0 0 0 -0.4783 -4.9954 -1.2525 N 0 0 0 0 0 0 0.2258 5.3602 -0.2001 H 0 0 0 0 0 0 -0.9093 4.1105 -2.0276 H 0 0 0 0 0 0 -1.0703 1.6767 -1.9540 H 0 0 0 0 0 0 1.2153 4.1275 1.7066 H 0 0 0 0 0 0 2.3579 1.5505 2.0280 H 0 0 0 0 0 0 1.0453 2.0102 3.0911 H 0 0 0 0 0 0 -0.1139 -0.0513 2.7449 H 0 0 0 0 0 0 1.5574 -0.5091 2.9712 H 0 0 0 0 0 0 0.6162 -1.7248 1.1060 H 0 0 0 0 0 0 1.8199 -0.6409 0.4558 H 0 0 0 0 0 0 0.1864 -2.4134 -1.0247 H 0 0 0 0 0 0 -1.1678 -2.7618 0.0574 H 0 0 0 0 0 0 0.6904 -9.4098 -0.6389 H 0 0 0 0 0 0 0.2960 -11.7837 -1.2562 H 0 0 0 0 0 0 -1.4471 -12.3659 -2.9321 H 0 0 0 0 0 0 -2.7995 -10.5752 -3.9944 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 28 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 27 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 M END > ZINC00716250 > 36.7897 > 7.38965e-05 > 1 > ZINC00716250-278 $$$$ ZINC00716809 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.8472 4.7104 -0.6927 C 0 0 0 0 0 0 0.8212 3.3078 -0.1063 C 0 0 0 0 0 0 -0.2843 2.4771 -0.3880 C 0 0 0 0 0 0 -0.3310 1.1579 0.0993 C 0 0 0 0 0 0 0.7330 0.6558 0.8697 C 0 0 0 0 0 0 1.8386 1.4767 1.1598 C 0 0 0 0 0 0 1.8857 2.8090 0.6912 C 0 0 0 0 0 0 3.0265 3.5993 1.0000 N 0 0 0 0 0 0 4.3742 3.1608 0.6707 C 0 0 0 0 0 0 5.2905 4.3608 0.9847 C 0 0 2 0 0 0 6.1795 4.0197 1.5161 H 0 0 0 0 0 0 4.4422 5.2681 1.8933 C 0 0 0 0 0 0 3.0375 4.7118 1.7517 C 0 0 0 0 0 0 2.0714 5.2453 2.2942 O 0 0 0 0 0 0 5.7094 5.1070 -0.2885 C 0 0 0 0 0 0 4.8468 5.5415 -1.0490 O 0 0 0 0 0 0 7.0258 5.2411 -0.5060 N 0 0 0 0 0 0 7.5567 5.8956 -1.5706 N 0 0 0 0 0 0 8.8347 5.9322 -1.7381 C 0 0 0 0 0 0 9.8369 5.2019 -0.9394 C 0 0 0 0 0 0 10.9730 5.8914 -0.4637 C 0 0 0 0 0 0 11.9507 5.2161 0.2944 C 0 0 0 0 0 0 11.8046 3.8441 0.5721 C 0 0 0 0 0 0 10.6832 3.1451 0.0876 C 0 0 0 0 0 0 9.7044 3.8196 -0.6691 C 0 0 0 0 0 0 13.1228 2.9339 1.5959 Br 0 0 0 0 0 0 0.5635 5.4425 0.0636 H 0 0 0 0 0 0 1.8407 4.9636 -1.0651 H 0 0 0 0 0 0 0.1522 4.8027 -1.5271 H 0 0 0 0 0 0 -1.1029 2.8484 -0.9874 H 0 0 0 0 0 0 -1.1821 0.5307 -0.1225 H 0 0 0 0 0 0 0.6988 -0.3577 1.2418 H 0 0 0 0 0 0 2.6428 1.0798 1.7611 H 0 0 0 0 0 0 4.6434 2.2999 1.2828 H 0 0 0 0 0 0 4.4216 2.8521 -0.3757 H 0 0 0 0 0 0 4.7533 5.1974 2.9351 H 0 0 0 0 0 0 4.4570 6.3202 1.6032 H 0 0 0 0 0 0 7.6914 4.8683 0.1534 H 0 0 0 0 0 0 9.2163 6.5669 -2.5390 H 0 0 0 0 0 0 11.0974 6.9452 -0.6712 H 0 0 0 0 0 0 12.8158 5.7481 0.6629 H 0 0 0 0 0 0 10.5822 2.0888 0.2910 H 0 0 0 0 0 0 8.8602 3.2669 -1.0576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00716809 > 10_S_15_9_12_11 > 26.4553 > 0.000126018 > 1 > 10_S_15_9_12_11 > 10_S_15_9_12_11 > ZINC00716809-279 $$$$ ZINC00716810 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.3518 3.8264 -0.0545 C 0 0 0 0 0 0 1.3570 2.3257 -0.2989 C 0 0 0 0 0 0 0.1594 1.7034 -0.7113 C 0 0 0 0 0 0 0.1282 0.3244 -0.9894 C 0 0 0 0 0 0 1.2989 -0.4443 -0.8623 C 0 0 0 0 0 0 2.4977 0.1653 -0.4481 C 0 0 0 0 0 0 2.5346 1.5456 -0.1477 C 0 0 0 0 0 0 3.7698 2.1211 0.2581 N 0 0 0 0 0 0 4.9747 1.9969 -0.5479 C 0 0 0 0 0 0 6.0228 2.9049 0.1273 C 0 0 2 0 0 0 6.9806 2.3869 0.1837 H 0 0 0 0 0 0 5.4664 3.1530 1.5405 C 0 0 0 0 0 0 4.0290 2.6744 1.4538 C 0 0 0 0 0 0 3.2498 2.7896 2.3982 O 0 0 0 0 0 0 6.2000 4.2296 -0.6262 C 0 0 0 0 0 0 5.2210 4.9436 -0.8352 O 0 0 0 0 0 0 7.4429 4.5416 -1.0233 N 0 0 0 0 0 0 7.7518 5.6735 -1.6994 N 0 0 0 0 0 0 8.9825 5.8609 -2.0181 C 0 0 0 0 0 0 9.4249 7.0570 -2.7530 C 0 0 0 0 0 0 8.5133 8.0657 -3.1462 C 0 0 0 0 0 0 8.9642 9.2008 -3.8491 C 0 0 0 0 0 0 10.3284 9.3380 -4.1650 C 0 0 0 0 0 0 11.2421 8.3400 -3.7780 C 0 0 0 0 0 0 10.7925 7.2042 -3.0749 C 0 0 0 0 0 0 10.9383 10.8690 -5.1138 Br 0 0 0 0 0 0 1.2975 4.0360 1.0140 H 0 0 0 0 0 0 2.2525 4.2940 -0.4544 H 0 0 0 0 0 0 0.4963 4.3017 -0.5340 H 0 0 0 0 0 0 -0.7439 2.2856 -0.8226 H 0 0 0 0 0 0 -0.7940 -0.1416 -1.3047 H 0 0 0 0 0 0 1.2762 -1.5024 -1.0785 H 0 0 0 0 0 0 3.3856 -0.4405 -0.3457 H 0 0 0 0 0 0 5.3106 0.9599 -0.5545 H 0 0 0 0 0 0 4.7653 2.2843 -1.5804 H 0 0 0 0 0 0 5.9959 2.5654 2.2898 H 0 0 0 0 0 0 5.4921 4.2002 1.8469 H 0 0 0 0 0 0 8.2109 3.9215 -0.8202 H 0 0 0 0 0 0 9.7393 5.1233 -1.7455 H 0 0 0 0 0 0 7.4614 7.9761 -2.9112 H 0 0 0 0 0 0 8.2636 9.9673 -4.1464 H 0 0 0 0 0 0 12.2885 8.4497 -4.0226 H 0 0 0 0 0 0 11.5080 6.4480 -2.7856 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00716810 > 10_S_15_9_12_11 > 21.1139 > 6.39477e-05 > 1 > 10_S_15_9_12_11 > 10_S_15_9_12_11 > ZINC00716810-280 $$$$ ZINC00716811 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 10.1907 2.5272 -0.6510 C 0 0 0 0 0 0 10.3761 3.7716 0.1991 C 0 0 0 0 0 0 11.4834 4.6044 -0.0720 C 0 0 0 0 0 0 11.7324 5.7458 0.7117 C 0 0 0 0 0 0 10.8752 6.0633 1.7795 C 0 0 0 0 0 0 9.7659 5.2436 2.0554 C 0 0 0 0 0 0 9.4998 4.0981 1.2698 C 0 0 0 0 0 0 8.3399 3.3259 1.5673 N 0 0 0 0 0 0 7.2647 3.1188 0.6050 C 0 0 0 0 0 0 6.0680 2.5809 1.4167 C 0 0 1 0 0 0 5.6368 1.7176 0.9089 H 0 0 0 0 0 0 6.6712 2.1535 2.7655 C 0 0 0 0 0 0 8.0526 2.7805 2.7598 C 0 0 0 0 0 0 8.7894 2.7330 3.7432 O 0 0 0 0 0 0 4.9836 3.6469 1.6181 C 0 0 0 0 0 0 5.2805 4.7278 2.1217 O 0 0 0 0 0 0 3.7411 3.3264 1.2286 N 0 0 0 0 0 0 2.6778 4.1665 1.3135 N 0 0 0 0 0 0 1.4997 3.7570 0.9867 C 0 0 0 0 0 0 1.1273 2.3739 0.6337 C 0 0 0 0 0 0 1.5144 1.2746 1.4356 C 0 0 0 0 0 0 1.1357 -0.0350 1.0792 C 0 0 0 0 0 0 0.3609 -0.2549 -0.0750 C 0 0 0 0 0 0 -0.0408 0.8354 -0.8693 C 0 0 0 0 0 0 0.3363 2.1459 -0.5130 C 0 0 0 0 0 0 -0.1460 -2.0225 -0.5577 Br 0 0 0 0 0 0 9.4687 2.7139 -1.4455 H 0 0 0 0 0 0 11.1311 2.2310 -1.1166 H 0 0 0 0 0 0 9.8516 1.6855 -0.0471 H 0 0 0 0 0 0 12.1581 4.3664 -0.8815 H 0 0 0 0 0 0 12.5850 6.3740 0.4984 H 0 0 0 0 0 0 11.0649 6.9358 2.3875 H 0 0 0 0 0 0 9.1102 5.5034 2.8750 H 0 0 0 0 0 0 7.5569 2.3872 -0.1455 H 0 0 0 0 0 0 7.0416 4.0536 0.0864 H 0 0 0 0 0 0 6.1070 2.5046 3.6313 H 0 0 0 0 0 0 6.7687 1.0707 2.8378 H 0 0 0 0 0 0 3.5506 2.4209 0.8280 H 0 0 0 0 0 0 0.7014 4.4998 0.9601 H 0 0 0 0 0 0 2.0880 1.4337 2.3384 H 0 0 0 0 0 0 1.4297 -0.8733 1.6942 H 0 0 0 0 0 0 -0.6407 0.6634 -1.7512 H 0 0 0 0 0 0 0.0203 2.9750 -1.1307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00716811 > 10_R_15_9_12_11 > 27.7627 > 8.26722e-05 > 1 > 10_R_15_9_12_11 > 10_R_15_9_12_11 > ZINC00716811-281 $$$$ ZINC00716812 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.2080 0.7491 -0.0904 C 0 0 0 0 0 0 -0.3599 1.5609 1.0618 C 0 0 0 0 0 0 0.5240 2.0314 2.0564 C 0 0 0 0 0 0 0.0474 2.8070 3.1296 C 0 0 0 0 0 0 -1.3207 3.1205 3.2164 C 0 0 0 0 0 0 -2.2113 2.6540 2.2321 C 0 0 0 0 0 0 -1.7444 1.8658 1.1566 C 0 0 0 0 0 0 -2.6858 1.4306 0.1843 N 0 0 0 0 0 0 -3.4818 2.3765 -0.5853 C 0 0 0 0 0 0 -4.5977 1.5505 -1.2595 C 0 0 1 0 0 0 -4.6273 1.7759 -2.3259 H 0 0 0 0 0 0 -4.1917 0.0825 -1.0412 C 0 0 0 0 0 0 -3.0583 0.1601 -0.0364 C 0 0 0 0 0 0 -2.5577 -0.8512 0.4523 O 0 0 0 0 0 0 -5.9712 1.8329 -0.6382 C 0 0 0 0 0 0 -6.1135 1.7526 0.5802 O 0 0 0 0 0 0 -6.9622 2.1640 -1.4798 N 0 0 0 0 0 0 -8.2244 2.4456 -1.0778 N 0 0 0 0 0 0 -9.0871 2.7404 -1.9834 C 0 0 0 0 0 0 -10.4853 3.0617 -1.6541 C 0 0 0 0 0 0 -10.9526 3.0586 -0.3182 C 0 0 0 0 0 0 -12.2966 3.3703 -0.0314 C 0 0 0 0 0 0 -13.1846 3.6877 -1.0756 C 0 0 0 0 0 0 -12.7288 3.6932 -2.4070 C 0 0 0 0 0 0 -11.3848 3.3815 -2.6954 C 0 0 0 0 0 0 -14.9984 4.1090 -0.6901 Br 0 0 0 0 0 0 0.0397 -0.3145 0.0802 H 0 0 0 0 0 0 1.2819 0.9068 -0.1912 H 0 0 0 0 0 0 -0.2559 1.0280 -1.0361 H 0 0 0 0 0 0 1.5777 1.7995 2.0008 H 0 0 0 0 0 0 0.7320 3.1602 3.8870 H 0 0 0 0 0 0 -1.6896 3.7126 4.0412 H 0 0 0 0 0 0 -3.2630 2.8884 2.3186 H 0 0 0 0 0 0 -3.8730 3.1719 0.0517 H 0 0 0 0 0 0 -2.8423 2.8479 -1.3319 H 0 0 0 0 0 0 -4.9946 -0.5415 -0.6446 H 0 0 0 0 0 0 -3.8270 -0.3750 -1.9603 H 0 0 0 0 0 0 -6.7910 2.2100 -2.4718 H 0 0 0 0 0 0 -8.7957 2.7587 -3.0349 H 0 0 0 0 0 0 -10.2834 2.8166 0.4963 H 0 0 0 0 0 0 -12.6473 3.3661 0.9903 H 0 0 0 0 0 0 -13.4141 3.9372 -3.2054 H 0 0 0 0 0 0 -11.0522 3.3904 -3.7233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00716812 > 10_R_15_9_12_11 > 21.8611 > 8.53116e-05 > 1 > 10_R_15_9_12_11 > 10_R_15_9_12_11 > ZINC00716812-282 $$$$ ZINC00718298 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -2.3077 4.5535 2.4190 C 0 0 0 0 0 0 -1.5178 4.5358 1.2032 N 0 0 0 0 0 0 -1.0859 3.3995 0.5108 C 0 0 0 0 0 0 -1.2932 2.0341 0.7974 C 0 0 0 0 0 0 -0.7575 1.0458 -0.0488 C 0 0 0 0 0 0 -0.0136 1.4190 -1.1833 C 0 0 0 0 0 0 0.1948 2.7811 -1.4733 C 0 0 0 0 0 0 -0.3337 3.7929 -0.6384 C 0 0 0 0 0 0 -0.3121 5.2296 -0.6433 C 0 0 0 0 0 0 -1.0494 5.6450 0.4984 C 0 0 0 0 0 0 -1.2540 6.9540 0.8330 N 0 0 0 0 0 0 -0.6693 7.7589 -0.0574 C 0 0 0 0 0 0 0.0426 7.4370 -1.1498 N 0 0 0 0 0 0 0.2299 6.1427 -1.4612 N 0 0 0 0 0 0 -0.8656 9.4897 0.2943 S 0 0 0 0 0 0 -0.4541 10.2388 -1.3197 C 0 0 0 0 0 0 -0.6875 11.7458 -1.4025 C 0 0 0 0 0 0 -0.4415 12.3255 -2.4562 O 0 0 0 0 0 0 -1.1459 12.3486 -0.2909 N 0 0 0 0 0 0 -1.4539 13.7166 -0.0492 C 0 0 0 0 0 0 -1.6423 14.1023 1.2961 C 0 0 0 0 0 0 -1.9620 15.4349 1.6216 C 0 0 0 0 0 0 -2.1031 16.3943 0.6014 C 0 0 0 0 0 0 -1.9276 16.0201 -0.7431 C 0 0 0 0 0 0 -1.6069 14.6883 -1.0700 C 0 0 0 0 0 0 -2.0728 16.9433 -1.7223 F 0 0 0 0 0 0 -3.3280 4.2428 2.1953 H 0 0 0 0 0 0 -1.8745 3.8714 3.1504 H 0 0 0 0 0 0 -2.3288 5.5563 2.8467 H 0 0 0 0 0 0 -1.8635 1.7399 1.6662 H 0 0 0 0 0 0 -0.9170 0.0001 0.1720 H 0 0 0 0 0 0 0.3981 0.6604 -1.8335 H 0 0 0 0 0 0 0.7661 3.0631 -2.3461 H 0 0 0 0 0 0 0.5925 10.0406 -1.5535 H 0 0 0 0 0 0 -1.0513 9.7613 -2.0974 H 0 0 0 0 0 0 -1.2473 11.7196 0.4931 H 0 0 0 0 0 0 -1.5381 13.3798 2.0930 H 0 0 0 0 0 0 -2.0995 15.7220 2.6538 H 0 0 0 0 0 0 -2.3489 17.4178 0.8435 H 0 0 0 0 0 0 -1.4914 14.4422 -2.1142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 M END > ZINC00718298 > 0.545379 > 0.000111258 > 1 > ZINC00718298-283 $$$$ ZINC00721931 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.4078 1.1132 -0.0590 C 0 0 0 0 0 0 0.1093 0.7747 -0.0435 C 0 0 0 0 0 0 -1.0333 1.7387 -0.2993 C 0 0 0 0 0 0 -1.8660 1.2801 -1.4131 N 0 0 0 0 0 0 -1.6565 1.8202 -2.6976 C 0 0 0 0 0 0 -0.8229 2.6826 -2.9643 O 0 0 0 0 0 0 -2.7222 1.2327 -4.0381 S 0 0 0 0 0 0 -3.2668 -0.3437 -3.3506 C 0 0 0 0 0 0 -3.5053 -0.3467 -1.8703 C 0 0 0 0 0 0 -2.8675 0.4091 -1.0440 N 0 0 0 0 0 0 -4.5041 -1.3082 -1.3536 C 0 0 0 0 0 0 -4.6402 -2.5796 -1.9518 C 0 0 0 0 0 0 -5.5893 -3.4864 -1.4401 C 0 0 0 0 0 0 -6.3925 -3.1405 -0.3308 C 0 0 0 0 0 0 -6.2471 -1.8594 0.2574 C 0 0 0 0 0 0 -5.3010 -0.9462 -0.2470 C 0 0 0 0 0 0 -7.3372 -4.1041 0.1148 N 0 0 0 0 0 0 -7.9821 -4.1859 1.2909 C 0 0 0 0 0 0 -7.7731 -3.4599 2.2608 O 0 0 0 0 0 0 -8.9370 -5.3406 1.3940 C 0 0 0 0 0 0 -9.7234 -5.7408 0.2870 C 0 0 0 0 0 0 -10.6224 -6.8195 0.4054 C 0 0 0 0 0 0 -10.7499 -7.5000 1.6312 C 0 0 0 0 0 0 -9.9849 -7.0967 2.7420 C 0 0 0 0 0 0 -9.0867 -6.0179 2.6243 C 0 0 0 0 0 0 1.7202 2.1266 -0.2682 H 0 0 0 0 0 0 2.1778 0.3807 0.1339 H 0 0 0 0 0 0 -0.1719 -0.2475 0.1658 H 0 0 0 0 0 0 -1.6354 1.8090 0.6078 H 0 0 0 0 0 0 -0.6459 2.7449 -0.4717 H 0 0 0 0 0 0 -4.1944 -0.5765 -3.8737 H 0 0 0 0 0 0 -2.5499 -1.1216 -3.6127 H 0 0 0 0 0 0 -4.0251 -2.8783 -2.7878 H 0 0 0 0 0 0 -5.6851 -4.4579 -1.9031 H 0 0 0 0 0 0 -6.8538 -1.5509 1.0961 H 0 0 0 0 0 0 -5.1994 0.0252 0.2166 H 0 0 0 0 0 0 -7.5317 -4.8671 -0.5121 H 0 0 0 0 0 0 -9.6582 -5.2166 -0.6555 H 0 0 0 0 0 0 -11.2221 -7.1207 -0.4416 H 0 0 0 0 0 0 -11.4420 -8.3249 1.7233 H 0 0 0 0 0 0 -10.0896 -7.6107 3.6868 H 0 0 0 0 0 0 -8.5073 -5.7068 3.4831 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00721931 > 32.7589 > 0.00012414 > 1 > ZINC00721931-284 $$$$ ZINC00722847 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.8027 3.8555 -6.6903 C 0 0 0 0 0 0 2.2718 3.8247 -5.2503 C 0 0 0 0 0 0 2.3213 5.0179 -4.4977 C 0 0 0 0 0 0 2.7605 4.9899 -3.1589 C 0 0 0 0 0 0 3.1506 3.7680 -2.5787 C 0 0 0 0 0 0 3.1083 2.5742 -3.3246 C 0 0 0 0 0 0 2.6681 2.6037 -4.6630 C 0 0 0 0 0 0 3.6835 3.7400 -0.8682 S 0 0 0 0 0 0 4.4091 4.9811 -0.5641 O 0 0 0 0 0 0 4.2382 2.4203 -0.5325 O 0 0 0 0 0 0 2.2059 3.8776 0.0157 N 0 0 0 0 0 0 1.0611 3.1873 -0.1209 C 0 0 0 0 0 0 1.0611 1.8402 -0.5613 C 0 0 0 0 0 0 -0.1471 1.1231 -0.7086 C 0 0 0 0 0 0 -1.3758 1.7434 -0.4082 C 0 0 0 0 0 0 -1.3517 3.0800 0.0412 C 0 0 0 0 0 0 -0.1646 3.8141 0.1957 C 0 0 0 0 0 0 -2.6533 3.4770 0.2753 O 0 0 0 0 0 0 -3.3866 2.3616 -0.0435 C 0 0 0 0 0 0 -2.6785 1.2979 -0.4581 N 0 0 0 0 0 0 -4.8397 2.4413 0.0959 C 0 0 0 0 0 0 -5.6405 1.3180 -0.2108 C 0 0 0 0 0 0 -7.0422 1.3830 -0.0800 C 0 0 0 0 0 0 -7.6516 2.5742 0.3589 C 0 0 0 0 0 0 -6.8605 3.6967 0.6662 C 0 0 0 0 0 0 -5.4612 3.6317 0.5359 C 0 0 0 0 0 0 -7.4468 4.8412 1.0875 F 0 0 0 0 0 0 2.6496 4.0130 -7.3587 H 0 0 0 0 0 0 1.3198 2.9167 -6.9635 H 0 0 0 0 0 0 1.0847 4.6604 -6.8504 H 0 0 0 0 0 0 2.0251 5.9573 -4.9427 H 0 0 0 0 0 0 2.8039 5.8956 -2.5718 H 0 0 0 0 0 0 3.4143 1.6450 -2.8665 H 0 0 0 0 0 0 2.6381 1.6871 -5.2348 H 0 0 0 0 0 0 2.1721 4.7296 0.5504 H 0 0 0 0 0 0 1.9923 1.3337 -0.7749 H 0 0 0 0 0 0 -0.1402 0.0969 -1.0414 H 0 0 0 0 0 0 -0.2175 4.8342 0.5417 H 0 0 0 0 0 0 -5.1753 0.4018 -0.5478 H 0 0 0 0 0 0 -7.6483 0.5202 -0.3160 H 0 0 0 0 0 0 -8.7253 2.6318 0.4617 H 0 0 0 0 0 0 -4.8724 4.5042 0.7771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC00722847 > -14.7414 > 8.79798e-05 > 1 > ZINC00722847-285 $$$$ ZINC00724310 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.6144 -1.0757 -2.9729 C 0 0 0 0 0 0 -3.0405 -0.0634 -2.0727 O 0 0 0 0 0 0 -2.1442 0.4089 -1.1357 C 0 0 0 0 0 0 -0.7513 0.1496 -1.2092 C 0 0 0 0 0 0 0.1352 0.6816 -0.2520 C 0 0 0 0 0 0 1.5183 0.4171 -0.3364 C 0 0 0 0 0 0 2.3994 0.9491 0.6251 C 0 0 0 0 0 0 1.9012 1.7461 1.6739 C 0 0 0 0 0 0 0.5212 2.0138 1.7620 C 0 0 0 0 0 0 -0.3635 1.4849 0.7994 C 0 0 0 0 0 0 -1.7432 1.7487 0.8796 C 0 0 0 0 0 0 -2.6366 1.2203 -0.0804 C 0 0 0 0 0 0 -4.1033 1.5167 0.0549 C 0 0 0 0 0 0 -4.9178 0.5981 0.1258 O 0 0 0 0 0 0 -4.3559 2.8431 0.0888 N 0 0 0 0 0 0 -5.5074 3.5527 0.2533 C 0 0 0 0 0 0 -7.0562 2.9680 0.5263 S 0 0 0 0 0 0 -5.1797 4.8701 0.1306 N 0 0 0 0 0 0 -6.0043 6.0333 0.2133 C 0 0 0 0 0 0 -6.8300 6.2335 1.3460 C 0 0 0 0 0 0 -7.6308 7.3820 1.4633 C 0 0 0 0 0 0 -7.6001 8.3600 0.4569 C 0 0 0 0 0 0 -6.7564 8.1939 -0.6565 C 0 0 0 0 0 0 -5.9355 7.0450 -0.7937 C 0 0 0 0 0 0 -5.0223 6.9404 -1.9832 C 0 0 0 0 0 0 -4.0565 6.1726 -2.0446 O 0 0 0 0 0 0 -5.3536 7.7806 -2.9817 O 0 0 0 0 0 0 -4.5891 7.7813 -4.1747 C 0 0 0 0 0 0 -1.8816 -0.6929 -3.6841 H 0 0 0 0 0 0 -2.1947 -1.9325 -2.4437 H 0 0 0 0 0 0 -3.4722 -1.4303 -3.5442 H 0 0 0 0 0 0 -0.3385 -0.4526 -2.0034 H 0 0 0 0 0 0 1.9101 -0.1956 -1.1353 H 0 0 0 0 0 0 3.4581 0.7432 0.5593 H 0 0 0 0 0 0 2.5780 2.1509 2.4126 H 0 0 0 0 0 0 0.1490 2.6241 2.5720 H 0 0 0 0 0 0 -2.1231 2.3452 1.6969 H 0 0 0 0 0 0 -3.5166 3.3786 -0.0377 H 0 0 0 0 0 0 -4.2823 5.0645 -0.2907 H 0 0 0 0 0 0 -6.8651 5.4952 2.1345 H 0 0 0 0 0 0 -8.2696 7.5082 2.3254 H 0 0 0 0 0 0 -8.2171 9.2431 0.5431 H 0 0 0 0 0 0 -6.7428 8.9770 -1.4008 H 0 0 0 0 0 0 -3.5498 8.0422 -3.9707 H 0 0 0 0 0 0 -4.6149 6.8012 -4.6529 H 0 0 0 0 0 0 -4.9932 8.5125 -4.8746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00724310 > 40.596 > 7.44879e-05 > 1 > ZINC00724310-286 $$$$ ZINC00724353 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.8478 5.2766 2.0088 C 0 0 0 0 0 0 -3.1029 4.4834 2.4200 C 0 0 0 0 0 0 -4.3727 5.2087 1.9452 C 0 0 0 0 0 0 -3.0819 3.0215 1.9149 C 0 0 0 0 0 0 -1.9895 2.1603 2.5612 C 0 0 0 0 0 0 -2.0261 1.9944 3.7775 O 0 0 0 0 0 0 -1.0705 1.6646 1.7023 N 0 0 0 0 0 0 0.0084 0.8505 1.8898 C 0 0 0 0 0 0 0.5361 0.1298 3.3102 S 0 0 0 0 0 0 0.6337 0.7193 0.6847 N 0 0 0 0 0 0 1.7396 -0.1050 0.3410 C 0 0 0 0 0 0 2.8553 0.5007 -0.2857 C 0 0 0 0 0 0 3.9560 -0.2830 -0.6891 C 0 0 0 0 0 0 3.9034 -1.6680 -0.4671 C 0 0 0 0 0 0 2.7988 -2.3091 0.1319 C 0 0 0 0 0 0 1.7047 -1.5109 0.5265 C 0 0 0 0 0 0 3.0379 -3.6677 0.1945 N 0 0 0 0 0 0 4.2616 -3.7965 -0.3430 C 0 0 0 0 0 0 4.8453 -2.6303 -0.7724 O 0 0 0 0 0 0 5.0178 -5.0348 -0.5218 C 0 0 0 0 0 0 6.3123 -5.0347 -1.0813 C 0 0 0 0 0 0 6.9954 -6.2561 -1.2326 C 0 0 0 0 0 0 6.3581 -7.4373 -0.8177 C 0 0 0 0 0 0 5.1234 -7.4544 -0.2829 N 0 0 0 0 0 0 4.4735 -6.2782 -0.1381 C 0 0 0 0 0 0 -1.7422 5.3287 0.9248 H 0 0 0 0 0 0 -1.8941 6.2998 2.3839 H 0 0 0 0 0 0 -0.9380 4.8332 2.4154 H 0 0 0 0 0 0 -3.1346 4.4620 3.5117 H 0 0 0 0 0 0 -5.2723 4.6925 2.2829 H 0 0 0 0 0 0 -4.4172 6.2243 2.3405 H 0 0 0 0 0 0 -4.4152 5.2745 0.8575 H 0 0 0 0 0 0 -3.0011 2.9998 0.8278 H 0 0 0 0 0 0 -4.0326 2.5437 2.1553 H 0 0 0 0 0 0 -1.2405 1.9531 0.7572 H 0 0 0 0 0 0 0.3528 1.3500 -0.0474 H 0 0 0 0 0 0 2.8854 1.5707 -0.4405 H 0 0 0 0 0 0 4.8245 0.1598 -1.1516 H 0 0 0 0 0 0 0.8592 -1.9912 0.9959 H 0 0 0 0 0 0 6.7839 -4.1143 -1.3932 H 0 0 0 0 0 0 7.9880 -6.2890 -1.6568 H 0 0 0 0 0 0 6.8522 -8.3924 -0.9188 H 0 0 0 0 0 0 3.4863 -6.3410 0.2961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 M END > ZINC00724353 > 7.77366 > 0.000117328 > 1 > ZINC00724353-287 $$$$ ZINC00724736 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.7663 1.4468 -1.6796 C 0 0 0 0 0 0 3.4322 2.1992 -1.5851 C 0 0 0 0 0 0 2.2376 1.2625 -1.3222 C 0 0 0 0 0 0 0.9049 2.0043 -1.1711 C 0 0 0 0 0 0 0.7655 3.1233 -1.6599 O 0 0 0 0 0 0 -0.0564 1.3414 -0.5051 N 0 0 0 0 0 0 -1.3837 1.7489 -0.1955 C 0 0 0 0 0 0 -1.8093 3.0984 -0.1880 C 0 0 0 0 0 0 -3.1389 3.4188 0.1413 C 0 0 0 0 0 0 -4.0520 2.4037 0.4786 C 0 0 0 0 0 0 -3.6403 1.0530 0.4994 C 0 0 0 0 0 0 -2.3025 0.7364 0.1550 C 0 0 0 0 0 0 -4.6223 0.0850 0.8514 N 0 0 0 0 0 0 -4.4946 -1.2242 1.1158 C 0 0 0 0 0 0 -3.4250 -1.8270 1.1854 O 0 0 0 0 0 0 -5.7846 -1.9217 1.4383 C 0 0 0 0 0 0 -6.9902 -1.5714 0.7843 C 0 0 0 0 0 0 -8.1895 -2.2437 1.0915 C 0 0 0 0 0 0 -8.1960 -3.2795 2.0469 C 0 0 0 0 0 0 -9.3940 -3.9553 2.3583 C 0 0 0 0 0 0 -9.3921 -4.9935 3.3104 C 0 0 0 0 0 0 -8.1933 -5.3599 3.9525 C 0 0 0 0 0 0 -6.9939 -4.6884 3.6445 C 0 0 0 0 0 0 -6.9906 -3.6473 2.6935 C 0 0 0 0 0 0 -5.7931 -2.9717 2.3826 C 0 0 0 0 0 0 -5.6820 2.8294 0.8695 Cl 0 0 0 0 0 0 4.9890 0.9155 -0.7538 H 0 0 0 0 0 0 4.7531 0.7185 -2.4911 H 0 0 0 0 0 0 5.5881 2.1380 -1.8697 H 0 0 0 0 0 0 3.2676 2.7530 -2.5111 H 0 0 0 0 0 0 3.4939 2.9470 -0.7927 H 0 0 0 0 0 0 2.4260 0.6830 -0.4177 H 0 0 0 0 0 0 2.1392 0.5504 -2.1421 H 0 0 0 0 0 0 0.1852 0.4031 -0.2279 H 0 0 0 0 0 0 -1.1340 3.9064 -0.4282 H 0 0 0 0 0 0 -3.4587 4.4503 0.1362 H 0 0 0 0 0 0 -1.9636 -0.2876 0.1429 H 0 0 0 0 0 0 -5.5583 0.4474 0.9551 H 0 0 0 0 0 0 -7.0077 -0.7948 0.0333 H 0 0 0 0 0 0 -9.1030 -1.9654 0.5861 H 0 0 0 0 0 0 -10.3177 -3.6823 1.8693 H 0 0 0 0 0 0 -10.3110 -5.5101 3.5472 H 0 0 0 0 0 0 -8.1927 -6.1572 4.6816 H 0 0 0 0 0 0 -6.0784 -4.9760 4.1407 H 0 0 0 0 0 0 -4.8710 -3.2554 2.8708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 M END > ZINC00724736 > 5.90028 > 0.000106802 > 1 > ZINC00724736-288 $$$$ ZINC00727188 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.0951 2.8197 1.7266 C 0 0 0 0 0 0 -3.3916 1.5174 1.0015 C 0 0 0 0 0 0 -4.6820 0.9558 1.1054 C 0 0 0 0 0 0 -4.9914 -0.2469 0.4448 C 0 0 0 0 0 0 -4.0085 -0.8982 -0.3210 C 0 0 0 0 0 0 -2.7184 -0.3466 -0.4292 C 0 0 0 0 0 0 -2.3998 0.8701 0.2223 C 0 0 0 0 0 0 -1.1057 1.4559 0.1652 N 0 0 0 0 0 0 -0.1171 1.2711 -0.7241 C 0 0 0 0 0 0 -0.2210 0.6071 -1.7570 O 0 0 0 0 0 0 1.1158 2.0676 -0.4235 C 0 0 0 0 0 0 1.5815 2.3818 0.8952 C 0 0 0 0 0 0 2.7156 3.1042 0.9081 C 0 0 0 0 0 0 3.3213 3.4396 -0.6744 S 0 0 0 0 0 0 1.9712 2.5579 -1.4038 C 0 0 0 0 0 0 1.8186 2.3688 -2.7438 N 0 0 0 0 0 0 2.4313 2.9772 -3.7751 C 0 0 0 0 0 0 3.3200 3.8200 -3.6678 O 0 0 0 0 0 0 2.0145 2.5117 -5.1396 C 0 0 0 0 0 0 2.9429 2.5008 -6.1991 C 0 0 0 0 0 0 2.5194 2.0844 -7.4750 C 0 0 0 0 0 0 1.1772 1.7075 -7.6471 C 0 0 0 0 0 0 0.2746 1.7301 -6.6483 N 0 0 0 0 0 0 0.6870 2.1312 -5.4281 C 0 0 0 0 0 0 3.2459 3.4341 2.2430 C 0 0 0 0 0 0 2.3111 2.6178 3.1707 C 0 0 0 0 0 0 1.1400 2.0904 2.2923 C 0 0 0 0 0 0 -2.7143 3.5688 1.0315 H 0 0 0 0 0 0 -3.9933 3.2283 2.1907 H 0 0 0 0 0 0 -2.3573 2.6596 2.5127 H 0 0 0 0 0 0 -5.4460 1.4449 1.6922 H 0 0 0 0 0 0 -5.9819 -0.6711 0.5267 H 0 0 0 0 0 0 -4.2413 -1.8244 -0.8261 H 0 0 0 0 0 0 -1.9858 -0.8820 -1.0147 H 0 0 0 0 0 0 -0.9053 2.1462 0.8685 H 0 0 0 0 0 0 1.1240 1.6724 -2.9829 H 0 0 0 0 0 0 3.9680 2.8036 -6.0380 H 0 0 0 0 0 0 3.2080 2.0590 -8.3063 H 0 0 0 0 0 0 0.8180 1.3838 -8.6128 H 0 0 0 0 0 0 -0.0748 2.1438 -4.6618 H 0 0 0 0 0 0 4.2914 3.1409 2.3463 H 0 0 0 0 0 0 3.1636 4.5052 2.4307 H 0 0 0 0 0 0 2.8683 1.7634 3.5575 H 0 0 0 0 0 0 1.9687 3.1915 4.0325 H 0 0 0 0 0 0 0.9661 1.0257 2.4547 H 0 0 0 0 0 0 0.2202 2.6246 2.5300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00727188 > 7.12789 > 0.000115095 > 1 > ZINC00727188-289 $$$$ ZINC00727198 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.2323 -0.0459 0.4779 C 0 0 0 0 0 0 -4.7364 -1.2772 0.0068 C 0 0 0 0 0 0 -3.3464 -1.4915 -0.0764 C 0 0 0 0 0 0 -2.4449 -0.4736 0.3034 C 0 0 0 0 0 0 -2.9479 0.7543 0.7874 C 0 0 0 0 0 0 -4.3379 0.9691 0.8700 C 0 0 0 0 0 0 -1.0480 -0.7020 0.2303 N 0 0 0 0 0 0 -0.0096 0.1096 -0.2197 C 0 0 0 0 0 0 1.1633 -0.5417 0.0337 C 0 0 0 0 0 0 0.7774 -1.7801 0.6095 C 0 0 0 0 0 0 -0.5427 -1.8758 0.7040 N 0 0 0 0 0 0 2.5565 -0.0436 -0.1928 C 0 0 0 0 0 0 2.7929 1.1644 -0.2009 O 0 0 0 0 0 0 3.4805 -0.9805 -0.4440 N 0 0 0 0 0 0 4.8855 -0.7108 -0.7266 C 0 0 0 0 0 0 5.0909 -0.4357 -2.2304 C 0 0 0 0 0 0 6.5760 -0.2239 -2.5657 C 0 0 0 0 0 0 7.4298 -1.4148 -2.1021 C 0 0 0 0 0 0 7.2307 -1.6870 -0.6027 C 0 0 0 0 0 0 5.7462 -1.9035 -0.2671 C 0 0 0 0 0 0 -0.0998 1.3506 -0.7616 N 0 0 0 0 0 0 -0.9042 1.7464 -1.7594 C 0 0 0 0 0 0 -1.7645 1.0309 -2.2679 O 0 0 0 0 0 0 -0.7442 3.1415 -2.2243 C 0 0 0 0 0 0 -1.5817 3.9137 -2.9875 C 0 0 0 0 0 0 -1.0660 5.2191 -3.2456 C 0 0 0 0 0 0 0.1668 5.4251 -2.6822 C 0 0 0 0 0 0 0.7235 4.0123 -1.8250 S 0 0 0 0 0 0 -6.2982 0.1188 0.5397 H 0 0 0 0 0 0 -5.4198 -2.0582 -0.2923 H 0 0 0 0 0 0 -2.9651 -2.4358 -0.4368 H 0 0 0 0 0 0 -2.2677 1.5337 1.0953 H 0 0 0 0 0 0 -4.7172 1.9123 1.2344 H 0 0 0 0 0 0 1.3935 -2.5930 0.9652 H 0 0 0 0 0 0 3.1813 -1.9416 -0.4725 H 0 0 0 0 0 0 5.1998 0.1714 -0.1633 H 0 0 0 0 0 0 4.7028 -1.2679 -2.8195 H 0 0 0 0 0 0 4.5221 0.4459 -2.5308 H 0 0 0 0 0 0 6.9305 0.6898 -2.0863 H 0 0 0 0 0 0 6.6967 -0.0740 -3.6392 H 0 0 0 0 0 0 8.4831 -1.2201 -2.3088 H 0 0 0 0 0 0 7.1635 -2.3035 -2.6764 H 0 0 0 0 0 0 7.6176 -0.8469 -0.0239 H 0 0 0 0 0 0 7.8115 -2.5600 -0.3028 H 0 0 0 0 0 0 5.6348 -2.0541 0.8077 H 0 0 0 0 0 0 5.4022 -2.8210 -0.7469 H 0 0 0 0 0 0 0.6577 1.9796 -0.5342 H 0 0 0 0 0 0 -2.5382 3.5771 -3.3617 H 0 0 0 0 0 0 -1.6105 5.9469 -3.8305 H 0 0 0 0 0 0 0.7843 6.3116 -2.7216 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 M END > ZINC00727198 > 20.6706 > 5.41398e-05 > 1 > ZINC00727198-290 $$$$ ZINC00727262 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.4502 4.7101 -0.2648 C 0 0 0 0 0 0 0.5547 3.4962 -0.1084 C 0 0 0 0 0 0 -0.7788 3.4548 -0.0212 C 0 0 0 0 0 0 -1.1704 2.0515 0.1384 C 0 0 0 0 0 0 -2.3048 1.5906 0.2795 O 0 0 0 0 0 0 -0.0130 1.3489 0.1142 N 0 0 0 0 0 0 1.0675 2.2272 -0.0270 N 0 0 0 0 0 0 2.2058 1.8846 0.8229 C 0 0 0 0 0 0 0.1263 -0.0666 0.0004 C 0 0 0 0 0 0 1.0741 -0.6142 -0.8948 C 0 0 0 0 0 0 1.2347 -2.0097 -0.9989 C 0 0 0 0 0 0 0.4514 -2.8703 -0.2067 C 0 0 0 0 0 0 -0.4932 -2.3341 0.6891 C 0 0 0 0 0 0 -0.6541 -0.9387 0.7939 C 0 0 0 0 0 0 -1.5901 4.5940 -0.0307 N 0 0 0 0 0 0 -2.7426 4.5783 -0.5713 C 0 0 0 0 0 0 -3.6626 5.7071 -0.6088 C 0 0 0 0 0 0 -4.8930 5.7614 -1.2241 C 0 0 0 0 0 0 -5.5409 7.0452 -1.0537 C 0 0 0 0 0 0 -6.7929 7.5222 -1.5126 C 0 0 0 0 0 0 -7.2363 8.8290 -1.2280 C 0 0 0 0 0 0 -6.4299 9.6973 -0.4714 C 0 0 0 0 0 0 -5.1798 9.2589 0.0004 C 0 0 0 0 0 0 -4.7433 7.9524 -0.2875 C 0 0 0 0 0 0 -3.2303 7.1971 0.1939 S 0 0 0 0 0 0 -5.5050 4.7596 -1.9363 O 0 0 0 0 0 0 1.1013 5.3208 -1.0979 H 0 0 0 0 0 0 1.4149 5.3192 0.6385 H 0 0 0 0 0 0 2.4848 4.4305 -0.4614 H 0 0 0 0 0 0 2.9406 1.3124 0.2566 H 0 0 0 0 0 0 2.7012 2.7783 1.2027 H 0 0 0 0 0 0 1.9024 1.2905 1.6863 H 0 0 0 0 0 0 1.6742 0.0366 -1.5140 H 0 0 0 0 0 0 1.9568 -2.4195 -1.6902 H 0 0 0 0 0 0 0.5719 -3.9411 -0.2882 H 0 0 0 0 0 0 -1.0980 -2.9921 1.2962 H 0 0 0 0 0 0 -1.3828 -0.5412 1.4862 H 0 0 0 0 0 0 -3.1122 3.6760 -1.0675 H 0 0 0 0 0 0 -7.4285 6.8759 -2.0953 H 0 0 0 0 0 0 -8.1973 9.1668 -1.5910 H 0 0 0 0 0 0 -6.7708 10.7006 -0.2530 H 0 0 0 0 0 0 -4.5515 9.9173 0.5826 H 0 0 0 0 0 0 -6.3547 5.0719 -2.2088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 26 43 1 0 0 0 M END > ZINC00727262 > 63.6451 > 8.83429e-05 > 1 > ZINC00727262-291 $$$$ ZINC00728342 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.9702 2.5177 1.4020 C 0 0 0 0 0 0 -2.6553 1.9399 1.8900 C 0 0 0 0 0 0 -1.5085 1.7733 1.2178 C 0 0 0 0 0 0 -0.5240 1.2102 2.1330 C 0 0 0 0 0 0 0.6352 0.8768 1.8837 O 0 0 0 0 0 0 -1.1735 1.0655 3.3120 N 0 0 0 0 0 0 -2.4986 1.4993 3.1787 N 0 0 0 0 0 0 -3.4585 0.6094 3.8273 C 0 0 0 0 0 0 -0.5922 0.7476 4.5746 C 0 0 0 0 0 0 -0.9592 1.4804 5.7265 C 0 0 0 0 0 0 -0.4080 1.1590 6.9822 C 0 0 0 0 0 0 0.5126 0.1000 7.0975 C 0 0 0 0 0 0 0.8822 -0.6365 5.9559 C 0 0 0 0 0 0 0.3313 -0.3156 4.6999 C 0 0 0 0 0 0 -1.2720 2.1057 -0.1161 N 0 0 0 0 0 0 -1.7909 1.4581 -1.0856 C 0 0 0 0 0 0 -2.6157 0.2168 -1.0597 C 0 0 0 0 0 0 -2.2679 -0.8619 -0.2136 C 0 0 0 0 0 0 -3.0521 -2.0265 -0.1646 C 0 0 0 0 0 0 -4.1860 -2.1452 -0.9857 C 0 0 0 0 0 0 -4.5302 -1.0973 -1.8586 C 0 0 0 0 0 0 -3.7513 0.0781 -1.9011 C 0 0 0 0 0 0 -4.1237 1.0750 -2.7588 O 0 0 0 0 0 0 -2.5806 -3.4376 1.0191 Br 0 0 0 0 0 0 -3.7873 3.4487 0.8646 H 0 0 0 0 0 0 -4.4620 1.8230 0.7214 H 0 0 0 0 0 0 -4.6454 2.7348 2.2294 H 0 0 0 0 0 0 -3.5863 0.8833 4.8745 H 0 0 0 0 0 0 -4.4368 0.6642 3.3501 H 0 0 0 0 0 0 -3.1296 -0.4302 3.7834 H 0 0 0 0 0 0 -1.6580 2.3005 5.6472 H 0 0 0 0 0 0 -0.6887 1.7283 7.8565 H 0 0 0 0 0 0 0.9384 -0.1452 8.0600 H 0 0 0 0 0 0 1.5911 -1.4474 6.0406 H 0 0 0 0 0 0 0.6241 -0.8894 3.8318 H 0 0 0 0 0 0 -1.6322 1.8578 -2.0907 H 0 0 0 0 0 0 -1.3860 -0.8069 0.4057 H 0 0 0 0 0 0 -4.7852 -3.0431 -0.9481 H 0 0 0 0 0 0 -5.3997 -1.2064 -2.4900 H 0 0 0 0 0 0 -4.8976 0.8883 -3.2685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 M END > ZINC00728342 > 55.089 > 0.00011177 > 1 > ZINC00728342-292 $$$$ ZINC00728428 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.6028 -5.4977 1.5477 C 0 0 0 0 0 0 2.1027 -4.2647 0.8742 C 0 0 0 0 0 0 2.6693 -3.3162 0.0745 C 0 0 0 0 0 0 1.6436 -2.3660 -0.1990 C 0 0 0 0 0 0 0.5144 -2.7482 0.3827 N 0 0 0 0 0 0 0.7927 -3.9485 1.0559 O 0 0 0 0 0 0 1.6799 -1.0972 -0.9317 C 0 0 0 0 0 0 1.7045 0.1070 -0.1962 C 0 0 0 0 0 0 1.7414 1.3506 -0.8567 C 0 0 0 0 0 0 1.7550 1.3973 -2.2634 C 0 0 0 0 0 0 1.7284 0.2009 -3.0051 C 0 0 0 0 0 0 1.6851 -1.0441 -2.3466 C 0 0 0 0 0 0 1.6475 -2.4850 -3.3013 Cl 0 0 0 0 0 0 4.1087 -3.2468 -0.3237 C 0 0 0 0 0 0 4.9941 -3.6284 0.4378 O 0 0 0 0 0 0 4.3485 -2.8006 -1.5575 N 0 0 0 0 0 0 5.6638 -2.5245 -2.1038 C 0 0 0 0 0 0 5.5490 -1.5502 -3.2629 C 0 0 0 0 0 0 5.5042 -2.0492 -4.5814 C 0 0 0 0 0 0 5.3674 -1.1686 -5.6695 C 0 0 0 0 0 0 5.2714 0.2155 -5.4408 C 0 0 0 0 0 0 5.3085 0.7189 -4.1265 C 0 0 0 0 0 0 5.4440 -0.1593 -3.0218 C 0 0 0 0 0 0 5.4640 0.2631 -1.7092 O 0 0 0 0 0 0 5.4775 1.6582 -1.4475 C 0 0 0 0 0 0 1.7962 -6.0167 2.0654 H 0 0 0 0 0 0 3.0380 -6.1836 0.8214 H 0 0 0 0 0 0 3.3715 -5.2489 2.2793 H 0 0 0 0 0 0 1.6914 0.0689 0.8839 H 0 0 0 0 0 0 1.7583 2.2664 -0.2829 H 0 0 0 0 0 0 1.7848 2.3489 -2.7744 H 0 0 0 0 0 0 1.7418 0.2349 -4.0848 H 0 0 0 0 0 0 3.5657 -2.5835 -2.1548 H 0 0 0 0 0 0 6.3201 -2.1072 -1.3371 H 0 0 0 0 0 0 6.1228 -3.4577 -2.4323 H 0 0 0 0 0 0 5.5696 -3.1126 -4.7618 H 0 0 0 0 0 0 5.3344 -1.5552 -6.6782 H 0 0 0 0 0 0 5.1666 0.8935 -6.2754 H 0 0 0 0 0 0 5.2245 1.7861 -3.9927 H 0 0 0 0 0 0 6.3443 2.1401 -1.9017 H 0 0 0 0 0 0 4.5675 2.1417 -1.8033 H 0 0 0 0 0 0 5.5354 1.8202 -0.3713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00728428 > 1.52464 > 0.000201396 > 1 > ZINC00728428-293 $$$$ ZINC00738259 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.1074 -2.8354 -0.2696 C 0 0 0 0 0 0 -1.2892 -1.5542 0.5624 C 0 0 1 0 0 0 -1.4897 -1.8569 1.5886 H 0 0 0 0 0 0 -0.0524 -0.6329 0.4634 C 0 0 0 0 0 0 0.0541 0.1360 -0.5818 N 0 0 0 0 0 0 1.1572 0.9907 -0.6758 C 0 0 0 0 0 0 1.2800 1.8381 -1.7967 C 0 0 0 0 0 0 2.3782 2.7127 -1.9115 C 0 0 0 0 0 0 3.3608 2.7450 -0.9038 C 0 0 0 0 0 0 3.2453 1.9018 0.2189 C 0 0 0 0 0 0 2.1446 1.0243 0.3341 C 0 0 0 0 0 0 1.9932 0.1075 1.5156 C 0 0 0 0 0 0 2.8439 0.1156 2.4085 O 0 0 0 0 0 0 0.9062 -0.7085 1.5131 N 0 0 0 0 0 0 0.7304 -1.6690 2.6199 C 0 0 0 0 0 0 2.5194 3.7437 -3.2870 Cl 0 0 0 0 0 0 -2.4926 -0.8494 0.1220 N 0 0 0 0 0 0 -3.1560 0.0415 0.8685 C 0 0 0 0 0 0 -2.8844 0.2554 2.0480 O 0 0 0 0 0 0 -4.3021 0.7279 0.1881 C 0 0 0 0 0 0 -4.2283 1.0873 -1.1782 C 0 0 0 0 0 0 -5.3078 1.7446 -1.8009 C 0 0 0 0 0 0 -6.4665 2.0582 -1.0625 C 0 0 0 0 0 0 -7.5500 2.7158 -1.6808 C 0 0 0 0 0 0 -8.7026 3.0321 -0.9352 C 0 0 0 0 0 0 -8.7749 2.6937 0.4301 C 0 0 0 0 0 0 -7.6950 2.0375 1.0527 C 0 0 0 0 0 0 -6.5397 1.7168 0.3105 C 0 0 0 0 0 0 -5.4565 1.0600 0.9291 C 0 0 0 0 0 0 -0.2406 -3.4059 0.0657 H 0 0 0 0 0 0 -1.9775 -3.4872 -0.1845 H 0 0 0 0 0 0 -0.9602 -2.6100 -1.3269 H 0 0 0 0 0 0 0.5304 1.8234 -2.5743 H 0 0 0 0 0 0 4.2019 3.4170 -0.9930 H 0 0 0 0 0 0 4.0013 1.9287 0.9915 H 0 0 0 0 0 0 0.5224 -2.6743 2.2541 H 0 0 0 0 0 0 1.6108 -1.7713 3.2565 H 0 0 0 0 0 0 -0.0842 -1.3500 3.2721 H 0 0 0 0 0 0 -2.7827 -0.9539 -0.8362 H 0 0 0 0 0 0 -3.3396 0.8779 -1.7559 H 0 0 0 0 0 0 -5.2391 2.0145 -2.8448 H 0 0 0 0 0 0 -7.5021 2.9819 -2.7266 H 0 0 0 0 0 0 -9.5310 3.5368 -1.4108 H 0 0 0 0 0 0 -9.6585 2.9387 1.0014 H 0 0 0 0 0 0 -7.7573 1.7830 2.1007 H 0 0 0 0 0 0 -5.5055 0.8056 1.9788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 M END > ZINC00738259 > 2_S_17_4_1_3 > -0.403629 > 0.000137922 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC00738259-294 $$$$ ZINC00738260 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.9447 1.1185 0.7465 C 0 0 0 0 0 0 0.0992 0.6559 -0.2895 C 0 0 2 0 0 0 0.2746 -0.4121 -0.1656 H 0 0 0 0 0 0 1.4175 1.4411 -0.1563 C 0 0 0 0 0 0 1.5486 2.5439 -0.8367 N 0 0 0 0 0 0 2.7388 3.2688 -0.7175 C 0 0 0 0 0 0 2.8937 4.4665 -1.4466 C 0 0 0 0 0 0 4.0836 5.2135 -1.3446 C 0 0 0 0 0 0 5.1264 4.7664 -0.5114 C 0 0 0 0 0 0 4.9791 3.5716 0.2205 C 0 0 0 0 0 0 3.7862 2.8222 0.1187 C 0 0 0 0 0 0 3.5968 1.5431 0.8851 C 0 0 0 0 0 0 4.5025 1.1251 1.6096 O 0 0 0 0 0 0 2.4038 0.9114 0.7240 N 0 0 0 0 0 0 2.1639 -0.3558 1.4443 C 0 0 0 0 0 0 4.2629 6.6758 -2.2412 Cl 0 0 0 0 0 0 -0.4365 0.8328 -1.6374 N 0 0 0 0 0 0 -1.1826 -0.0491 -2.3085 C 0 0 0 0 0 0 -1.5569 -1.1138 -1.8226 O 0 0 0 0 0 0 -1.6008 0.3760 -3.6855 C 0 0 0 0 0 0 -0.7560 1.1737 -4.4938 C 0 0 0 0 0 0 -1.1599 1.5539 -5.7889 C 0 0 0 0 0 0 -2.4065 1.1332 -6.2938 C 0 0 0 0 0 0 -2.8158 1.5113 -7.5893 C 0 0 0 0 0 0 -4.0609 1.0827 -8.0897 C 0 0 0 0 0 0 -4.8994 0.2744 -7.2976 C 0 0 0 0 0 0 -4.4950 -0.1064 -6.0031 C 0 0 0 0 0 0 -3.2504 0.3213 -5.4967 C 0 0 0 0 0 0 -2.8416 -0.0565 -4.2016 C 0 0 0 0 0 0 -0.5823 1.0155 1.7689 H 0 0 0 0 0 0 -1.2122 2.1660 0.6011 H 0 0 0 0 0 0 -1.8599 0.5304 0.6677 H 0 0 0 0 0 0 2.1001 4.8202 -2.0886 H 0 0 0 0 0 0 6.0383 5.3406 -0.4345 H 0 0 0 0 0 0 5.7820 3.2308 0.8596 H 0 0 0 0 0 0 2.1961 -1.1985 0.7524 H 0 0 0 0 0 0 2.9042 -0.5669 2.2178 H 0 0 0 0 0 0 1.2057 -0.3624 1.9614 H 0 0 0 0 0 0 -0.1923 1.6947 -2.1032 H 0 0 0 0 0 0 0.2120 1.4928 -4.1360 H 0 0 0 0 0 0 -0.5064 2.1643 -6.3951 H 0 0 0 0 0 0 -2.1782 2.1292 -8.2045 H 0 0 0 0 0 0 -4.3722 1.3732 -9.0827 H 0 0 0 0 0 0 -5.8535 -0.0550 -7.6829 H 0 0 0 0 0 0 -5.1432 -0.7274 -5.4021 H 0 0 0 0 0 0 -3.4810 -0.6815 -3.5937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 M END > ZINC00738260 > 2_R_17_4_1_3 > -0.0295461 > 8.44081e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC00738260-295 $$$$ ZINC00738293 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -5.9865 1.8572 1.6785 C 0 0 0 0 0 0 -5.2782 1.2009 0.4809 C 0 0 1 0 0 0 -5.9082 1.3495 -0.3943 H 0 0 0 0 0 0 -3.8590 1.7770 0.2746 C 0 0 0 0 0 0 -2.8954 1.3061 1.0127 N 0 0 0 0 0 0 -1.6014 1.8012 0.8218 C 0 0 0 0 0 0 -0.5451 1.2918 1.6057 C 0 0 0 0 0 0 0.7682 1.7689 1.4276 C 0 0 0 0 0 0 1.0327 2.7592 0.4626 C 0 0 0 0 0 0 -0.0169 3.2731 -0.3243 C 0 0 0 0 0 0 -1.3340 2.7953 -0.1457 C 0 0 0 0 0 0 -2.4779 3.3253 -0.9643 C 0 0 0 0 0 0 -2.2707 4.1963 -1.8124 O 0 0 0 0 0 0 -3.7056 2.8078 -0.6950 N 0 0 0 0 0 0 -4.8766 3.3240 -1.4305 C 0 0 0 0 0 0 2.0522 1.1397 2.3921 Cl 0 0 0 0 0 0 -5.2196 -0.2468 0.6787 N 0 0 0 0 0 0 -5.0511 -1.1336 -0.3096 C 0 0 0 0 0 0 -5.0532 -0.8132 -1.4966 O 0 0 0 0 0 0 -4.8460 -2.5517 0.1455 C 0 0 0 0 0 0 -3.8597 -2.7932 1.1310 C 0 0 0 0 0 0 -3.6027 -4.0948 1.5948 C 0 0 0 0 0 0 -4.3298 -5.1775 1.0745 C 0 0 0 0 0 0 -5.3124 -4.9631 0.0881 C 0 0 0 0 0 0 -5.5814 -3.6504 -0.3912 C 0 0 0 0 0 0 -6.5885 -3.4924 -1.3787 C 0 0 0 0 0 0 -7.2966 -4.6024 -1.8772 C 0 0 0 0 0 0 -7.0157 -5.8928 -1.3969 C 0 0 0 0 0 0 -6.0253 -6.0713 -0.4152 C 0 0 0 0 0 0 -5.4375 1.6956 2.6074 H 0 0 0 0 0 0 -6.0834 2.9346 1.5405 H 0 0 0 0 0 0 -6.9916 1.4552 1.8102 H 0 0 0 0 0 0 -0.7365 0.5302 2.3474 H 0 0 0 0 0 0 2.0407 3.1233 0.3266 H 0 0 0 0 0 0 0.1890 4.0335 -1.0649 H 0 0 0 0 0 0 -4.6719 4.2326 -1.9991 H 0 0 0 0 0 0 -5.2274 2.5836 -2.1511 H 0 0 0 0 0 0 -5.6944 3.5840 -0.7588 H 0 0 0 0 0 0 -5.1710 -0.5984 1.6211 H 0 0 0 0 0 0 -3.2751 -1.9738 1.5261 H 0 0 0 0 0 0 -2.8421 -4.2645 2.3434 H 0 0 0 0 0 0 -4.1256 -6.1759 1.4333 H 0 0 0 0 0 0 -6.8390 -2.5219 -1.7791 H 0 0 0 0 0 0 -8.0558 -4.4606 -2.6326 H 0 0 0 0 0 0 -7.5581 -6.7445 -1.7811 H 0 0 0 0 0 0 -5.8152 -7.0661 -0.0503 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00738293 > 2_S_17_4_1_3 > 7.94976 > 8.57415e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC00738293-296 $$$$ ZINC00738294 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -5.8248 4.0807 1.7697 C 0 0 0 0 0 0 -5.1721 3.9587 0.3781 C 0 0 2 0 0 0 -5.0399 4.9551 -0.0420 H 0 0 0 0 0 0 -6.0126 3.0781 -0.5652 C 0 0 0 0 0 0 -5.7873 1.7955 -0.5728 N 0 0 0 0 0 0 -6.5502 0.9851 -1.4200 C 0 0 0 0 0 0 -6.3182 -0.4063 -1.4380 C 0 0 0 0 0 0 -7.0728 -1.2434 -2.2830 C 0 0 0 0 0 0 -8.0649 -0.6927 -3.1161 C 0 0 0 0 0 0 -8.3028 0.6959 -3.1040 C 0 0 0 0 0 0 -7.5467 1.5356 -2.2566 C 0 0 0 0 0 0 -7.7745 3.0208 -2.2194 C 0 0 0 0 0 0 -8.6285 3.5267 -2.9508 O 0 0 0 0 0 0 -7.0017 3.7307 -1.3549 N 0 0 0 0 0 0 -7.1783 5.1953 -1.2768 C 0 0 0 0 0 0 -6.7813 -2.9432 -2.2967 Cl 0 0 0 0 0 0 -3.8326 3.3897 0.5093 N 0 0 0 0 0 0 -2.7165 4.0666 0.7959 C 0 0 0 0 0 0 -2.7075 5.2787 0.9986 O 0 0 0 0 0 0 -1.4664 3.2300 0.8311 C 0 0 0 0 0 0 -1.4897 2.0358 1.5903 C 0 0 0 0 0 0 -0.3559 1.2101 1.6795 C 0 0 0 0 0 0 0.8241 1.5704 1.0098 C 0 0 0 0 0 0 0.8745 2.7558 0.2506 C 0 0 0 0 0 0 -0.2664 3.6012 0.1523 C 0 0 0 0 0 0 -0.1599 4.7756 -0.6379 C 0 0 0 0 0 0 1.0405 5.1017 -1.2971 C 0 0 0 0 0 0 2.1594 4.2593 -1.1843 C 0 0 0 0 0 0 2.0746 3.0878 -0.4120 C 0 0 0 0 0 0 -5.2439 4.7380 2.4180 H 0 0 0 0 0 0 -6.8327 4.4912 1.7150 H 0 0 0 0 0 0 -5.8958 3.1099 2.2622 H 0 0 0 0 0 0 -5.5593 -0.8403 -0.8033 H 0 0 0 0 0 0 -8.6425 -1.3363 -3.7638 H 0 0 0 0 0 0 -9.0653 1.1159 -3.7454 H 0 0 0 0 0 0 -6.3367 5.7054 -1.7471 H 0 0 0 0 0 0 -8.0758 5.5558 -1.7822 H 0 0 0 0 0 0 -7.2724 5.5455 -0.2500 H 0 0 0 0 0 0 -3.7440 2.4045 0.3028 H 0 0 0 0 0 0 -2.3832 1.7515 2.1279 H 0 0 0 0 0 0 -0.3884 0.3037 2.2669 H 0 0 0 0 0 0 1.6928 0.9324 1.0838 H 0 0 0 0 0 0 -0.9903 5.4547 -0.7563 H 0 0 0 0 0 0 1.1008 6.0032 -1.8894 H 0 0 0 0 0 0 3.0808 4.5105 -1.6894 H 0 0 0 0 0 0 2.9381 2.4437 -0.3315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00738294 > 2_R_17_4_1_3 > 8.63301 > 5.40899e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC00738294-297 $$$$ ZINC00738415 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -10.7968 9.8008 5.4162 C 0 0 0 0 0 0 -9.3698 9.7975 5.9835 C 0 0 1 0 0 0 -9.3966 9.4841 7.0278 H 0 0 0 0 0 0 -8.4589 8.8122 5.2335 C 0 0 0 0 0 0 -8.7877 7.6294 5.1760 O 0 0 0 0 0 0 -7.3359 9.3175 4.6928 N 0 0 0 0 0 0 -6.3022 8.6777 3.9558 C 0 0 0 0 0 0 -6.4063 7.3767 3.4099 C 0 0 0 0 0 0 -5.3362 6.8219 2.6824 C 0 0 0 0 0 0 -4.1444 7.5510 2.4771 C 0 0 0 0 0 0 -4.0497 8.8540 3.0135 C 0 0 0 0 0 0 -5.1169 9.4110 3.7432 C 0 0 0 0 0 0 -3.1165 7.0157 1.7762 N 0 0 0 0 0 0 -2.2398 7.8106 0.9145 C 0 0 0 0 0 0 -2.0616 7.1524 -0.4639 C 0 0 0 0 0 0 -1.6190 5.7589 -0.3241 N 0 0 0 0 0 0 -2.5468 4.9606 0.4930 C 0 0 0 0 0 0 -2.7275 5.6080 1.8770 C 0 0 0 0 0 0 -0.3851 5.3648 -0.7228 C 0 0 0 0 0 0 0.4806 6.1581 -1.0933 O 0 0 0 0 0 0 -0.0634 3.8951 -0.7314 C 0 0 0 0 0 0 1.1260 3.4365 -0.1245 C 0 0 0 0 0 0 1.4569 2.0672 -0.1485 C 0 0 0 0 0 0 0.6075 1.1488 -0.7948 C 0 0 0 0 0 0 -0.5671 1.6008 -1.4261 C 0 0 0 0 0 0 -0.8973 2.9703 -1.4024 C 0 0 0 0 0 0 -8.7217 11.4682 5.9607 Cl 0 0 0 0 0 0 -11.2367 8.8029 5.4468 H 0 0 0 0 0 0 -11.4437 10.4639 5.9903 H 0 0 0 0 0 0 -10.8084 10.1369 4.3790 H 0 0 0 0 0 0 -7.2109 10.3037 4.8703 H 0 0 0 0 0 0 -7.2997 6.7826 3.5234 H 0 0 0 0 0 0 -5.4561 5.8342 2.2647 H 0 0 0 0 0 0 -3.1487 9.4347 2.8868 H 0 0 0 0 0 0 -5.0084 10.4078 4.1443 H 0 0 0 0 0 0 -1.2708 7.9267 1.4026 H 0 0 0 0 0 0 -2.6412 8.8143 0.7695 H 0 0 0 0 0 0 -1.3822 7.7524 -1.0719 H 0 0 0 0 0 0 -3.0129 7.1582 -0.9970 H 0 0 0 0 0 0 -3.5073 4.9041 -0.0204 H 0 0 0 0 0 0 -2.2234 3.9321 0.6454 H 0 0 0 0 0 0 -1.7853 5.5584 2.4251 H 0 0 0 0 0 0 -3.4381 5.0306 2.4682 H 0 0 0 0 0 0 1.7874 4.1413 0.3603 H 0 0 0 0 0 0 2.3662 1.7235 0.3232 H 0 0 0 0 0 0 0.8635 0.0993 -0.8163 H 0 0 0 0 0 0 -1.2109 0.8977 -1.9349 H 0 0 0 0 0 0 -1.7929 3.3113 -1.9022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00738415 > 2_S_27_4_1_3 > 24.8539 > 6.67978e-05 > 1 > 2_S_27_4_1_3 > 2_S_27_4_1_3 > ZINC00738415-298 $$$$ ZINC00752639 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.9516 6.1945 0.5580 C 0 0 0 0 0 0 -3.0760 7.0426 0.6230 C 0 0 0 0 0 0 -4.3551 6.5300 0.3357 C 0 0 0 0 0 0 -4.5156 5.1801 -0.0279 C 0 0 0 0 0 0 -3.3890 4.3351 -0.0894 C 0 0 0 0 0 0 -2.0972 4.8322 0.2057 C 0 0 0 0 0 0 -0.9204 3.9536 0.1352 C 0 0 0 0 0 0 0.4065 4.3118 0.0680 C 0 0 0 0 0 0 1.4761 2.9379 0.0072 S 0 0 0 0 0 0 0.0637 1.8957 0.0664 C 0 0 0 0 0 0 -1.0847 2.5610 0.1402 N 0 0 0 0 0 0 0.1246 0.5129 0.0724 N 0 0 0 0 0 0 1.1343 -0.3712 0.1067 C 0 0 0 0 0 0 2.2139 -0.2774 -0.7976 C 0 0 0 0 0 0 3.2580 -1.2215 -0.7535 C 0 0 0 0 0 0 3.2242 -2.2652 0.1894 C 0 0 0 0 0 0 2.1449 -2.3677 1.0863 C 0 0 0 0 0 0 1.0994 -1.4247 1.0434 C 0 0 0 0 0 0 4.2276 -3.1718 0.2319 F 0 0 0 0 0 0 -5.7869 7.6060 0.4282 S 0 0 0 0 0 0 -5.3344 8.9989 0.2990 O 0 0 0 0 0 0 -6.8392 7.0629 -0.4428 O 0 0 0 0 0 0 -6.3220 7.3994 2.0565 N 0 0 0 0 0 0 -7.0063 6.1739 2.4759 C 0 0 0 0 0 0 -6.4709 5.8840 3.8802 C 0 0 0 0 0 0 -6.0850 7.2622 4.4113 C 0 0 0 0 0 0 -5.5810 7.9974 3.1683 C 0 0 0 0 0 0 -0.9773 6.5990 0.7871 H 0 0 0 0 0 0 -2.9678 8.0839 0.8904 H 0 0 0 0 0 0 -5.5008 4.8028 -0.2610 H 0 0 0 0 0 0 -3.5204 3.3002 -0.3719 H 0 0 0 0 0 0 0.8252 5.3048 0.0433 H 0 0 0 0 0 0 -0.7748 0.1255 0.3124 H 0 0 0 0 0 0 2.2456 0.5118 -1.5343 H 0 0 0 0 0 0 4.0847 -1.1499 -1.4441 H 0 0 0 0 0 0 2.1228 -3.1717 1.8065 H 0 0 0 0 0 0 0.2793 -1.5148 1.7406 H 0 0 0 0 0 0 -8.0810 6.3606 2.4870 H 0 0 0 0 0 0 -6.8168 5.3524 1.7844 H 0 0 0 0 0 0 -5.5843 5.2517 3.8135 H 0 0 0 0 0 0 -7.1994 5.3745 4.5118 H 0 0 0 0 0 0 -5.3418 7.2190 5.2081 H 0 0 0 0 0 0 -6.9687 7.7676 4.8037 H 0 0 0 0 0 0 -4.5132 7.8283 3.0271 H 0 0 0 0 0 0 -5.7521 9.0742 3.2106 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00752639 > -13.6866 > 9.45827e-05 > 1 > ZINC00752639-299 $$$$ ZINC00752647 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.5196 -6.1272 -1.5423 C 0 0 0 0 0 0 1.5694 -4.6005 -1.4452 C 0 0 0 0 0 0 0.8305 -3.9566 -2.1923 O 0 0 0 0 0 0 2.4081 -4.0234 -0.5436 N 0 0 0 0 0 0 3.2123 -4.7855 0.3468 C 0 0 0 0 0 0 2.6313 -5.4234 1.4656 C 0 0 0 0 0 0 3.4338 -6.1780 2.3426 C 0 0 0 0 0 0 4.8176 -6.2921 2.1084 C 0 0 0 0 0 0 5.4011 -5.6483 1.0002 C 0 0 0 0 0 0 4.5989 -4.8927 0.1199 C 0 0 0 0 0 0 5.2110 -4.1804 -1.0659 C 0 0 0 0 0 0 5.1866 -2.6541 -0.9024 C 0 0 0 0 0 0 3.8586 -1.9644 -0.5689 C 0 0 0 0 0 0 2.5896 -2.6077 -0.4417 C 0 0 0 0 0 0 1.4450 -1.8193 -0.1679 C 0 0 0 0 0 0 1.5255 -0.4221 -0.0152 C 0 0 0 0 0 0 2.7824 0.2053 -0.1437 C 0 0 0 0 0 0 3.9275 -0.5629 -0.4140 C 0 0 0 0 0 0 0.3138 0.2806 0.2224 N 0 0 0 0 0 0 0.1256 1.5245 0.6929 C 0 0 0 0 0 0 1.0134 2.2575 1.1257 O 0 0 0 0 0 0 -1.3145 1.9453 0.7698 C 0 0 0 0 0 0 -2.2424 1.5634 -0.2288 C 0 0 0 0 0 0 -3.5870 1.9767 -0.1466 C 0 0 0 0 0 0 -4.0132 2.7816 0.9270 C 0 0 0 0 0 0 -3.0930 3.1806 1.9147 C 0 0 0 0 0 0 -1.7484 2.7682 1.8326 C 0 0 0 0 0 0 1.0632 -6.5539 -0.6500 H 0 0 0 0 0 0 0.9261 -6.4327 -2.4040 H 0 0 0 0 0 0 2.5206 -6.5424 -1.6605 H 0 0 0 0 0 0 1.5716 -5.3320 1.6567 H 0 0 0 0 0 0 2.9891 -6.6651 3.1984 H 0 0 0 0 0 0 5.4337 -6.8681 2.7840 H 0 0 0 0 0 0 6.4655 -5.7335 0.8349 H 0 0 0 0 0 0 6.2379 -4.5168 -1.2128 H 0 0 0 0 0 0 4.6731 -4.4671 -1.9703 H 0 0 0 0 0 0 5.8831 -2.3921 -0.1047 H 0 0 0 0 0 0 5.5854 -2.1986 -1.8096 H 0 0 0 0 0 0 0.4848 -2.3055 -0.0717 H 0 0 0 0 0 0 2.8921 1.2758 -0.0519 H 0 0 0 0 0 0 4.8766 -0.0562 -0.5135 H 0 0 0 0 0 0 -0.5362 -0.2262 0.0389 H 0 0 0 0 0 0 -1.9305 0.9650 -1.0729 H 0 0 0 0 0 0 -4.2911 1.6831 -0.9120 H 0 0 0 0 0 0 -5.0436 3.1012 0.9882 H 0 0 0 0 0 0 -3.4156 3.8072 2.7339 H 0 0 0 0 0 0 -1.0434 3.0836 2.5897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00752647 > 57.5972 > 0.000105459 > 1 > ZINC00752647-300 $$$$ ZINC00752953 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.0365 -0.6462 -6.2609 C 0 0 0 0 0 0 1.1550 -0.6230 -4.7222 C 0 0 0 0 0 0 0.9188 0.8279 -4.2392 C 0 0 0 0 0 0 2.5713 -1.0785 -4.3221 C 0 0 0 0 0 0 0.1318 -1.6215 -4.1271 C 0 0 0 0 0 0 0.0532 -2.7507 -4.6064 O 0 0 0 0 0 0 -0.5739 -1.2126 -3.0617 N 0 0 0 0 0 0 -1.6596 -1.8538 -2.4199 C 0 0 0 0 0 0 -1.9526 -1.5281 -1.0769 C 0 0 0 0 0 0 -1.3017 -0.6743 -0.1479 C 0 0 0 0 0 0 -2.1110 -0.7691 0.9692 C 0 0 0 0 0 0 -3.1821 -1.6296 0.7736 O 0 0 0 0 0 0 -3.0847 -2.1191 -0.5143 C 0 0 0 0 0 0 -3.9311 -2.9866 -1.1165 N 0 0 0 0 0 0 -3.5505 -3.2229 -2.3687 C 0 0 0 0 0 0 -2.5160 -2.7034 -3.0258 N 0 0 0 0 0 0 -2.0496 -0.1470 2.2933 C 0 0 0 0 0 0 -0.8178 0.2468 2.8668 C 0 0 0 0 0 0 -0.7740 0.8399 4.1431 C 0 0 0 0 0 0 -1.9623 1.0420 4.8678 C 0 0 0 0 0 0 -3.1933 0.6462 4.3148 C 0 0 0 0 0 0 -3.2350 0.0537 3.0382 C 0 0 0 0 0 0 -0.0791 0.1250 -0.3152 C 0 0 0 0 0 0 -0.1329 1.5350 -0.2995 C 0 0 0 0 0 0 1.0406 2.2990 -0.4495 C 0 0 0 0 0 0 2.2823 1.6575 -0.6151 C 0 0 0 0 0 0 2.3473 0.2518 -0.6306 C 0 0 0 0 0 0 1.1713 -0.5088 -0.4836 C 0 0 0 0 0 0 0.0334 -0.3691 -6.5879 H 0 0 0 0 0 0 1.7378 0.0456 -6.7278 H 0 0 0 0 0 0 1.2452 -1.6376 -6.6670 H 0 0 0 0 0 0 1.0824 0.9388 -3.1682 H 0 0 0 0 0 0 1.6053 1.5181 -4.7310 H 0 0 0 0 0 0 -0.0924 1.1699 -4.4655 H 0 0 0 0 0 0 2.7789 -2.0898 -4.6767 H 0 0 0 0 0 0 3.3343 -0.4236 -4.7434 H 0 0 0 0 0 0 2.7015 -1.0819 -3.2399 H 0 0 0 0 0 0 -0.2802 -0.3368 -2.6610 H 0 0 0 0 0 0 -4.1746 -3.9008 -2.9312 H 0 0 0 0 0 0 0.1128 0.0934 2.3401 H 0 0 0 0 0 0 0.1738 1.1366 4.5684 H 0 0 0 0 0 0 -1.9292 1.4950 5.8476 H 0 0 0 0 0 0 -4.1074 0.7952 4.8713 H 0 0 0 0 0 0 -4.1932 -0.2434 2.6345 H 0 0 0 0 0 0 -1.0784 2.0393 -0.1536 H 0 0 0 0 0 0 0.9887 3.3783 -0.4260 H 0 0 0 0 0 0 3.1845 2.2432 -0.7227 H 0 0 0 0 0 0 3.3008 -0.2433 -0.7497 H 0 0 0 0 0 0 1.2356 -1.5884 -0.4875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC00752953 > -68.448 > 3.87662e-05 > 1 > ZINC00752953-301 $$$$ ZINC00754231 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -6.8050 5.0332 2.9066 C 0 0 0 0 0 0 -5.4258 4.6186 2.4419 C 0 0 0 0 0 0 -5.0013 3.3587 2.3376 C 0 0 0 0 0 0 -3.6649 3.0801 1.8726 C 0 0 0 0 0 0 -2.7816 4.0869 1.5685 C 0 0 0 0 0 0 -3.3136 5.5118 1.7153 C 0 0 0 0 0 0 -2.6503 6.5309 1.5261 O 0 0 0 0 0 0 -4.6141 5.6719 2.1281 O 0 0 0 0 0 0 -1.3783 3.8494 1.0219 C 0 0 0 0 0 0 -0.7011 4.8150 0.5219 N 0 0 0 0 0 0 0.5792 4.7133 -0.0476 C 0 0 0 0 0 0 1.5438 5.6451 0.3890 C 0 0 0 0 0 0 2.8466 5.6435 -0.1447 C 0 0 0 0 0 0 3.1977 4.7131 -1.1395 C 0 0 0 0 0 0 2.2418 3.7894 -1.6006 C 0 0 0 0 0 0 0.9394 3.7833 -1.0639 C 0 0 0 0 0 0 -0.2111 2.6020 -1.6995 S 0 0 0 0 0 0 -0.8494 1.6946 -0.2607 C 0 0 2 0 0 0 -1.9091 1.5434 -0.4694 H 0 0 0 0 0 0 -0.6998 2.4708 1.0638 C 0 0 0 0 0 0 -0.1901 0.3260 -0.1864 C 0 0 0 0 0 0 1.2196 0.2135 -0.0394 C 0 0 0 0 0 0 1.8420 -1.0530 0.0412 C 0 0 0 0 0 0 1.0224 -2.1897 -0.0288 C 0 0 0 0 0 0 -0.3452 -2.0874 -0.1730 C 0 0 0 0 0 0 -0.9884 -0.8426 -0.2561 C 0 0 0 0 0 0 -0.8925 -3.3282 -0.2134 O 0 0 0 0 0 0 0.1825 -4.2254 -0.0985 C 0 0 0 0 0 0 1.3778 -3.4980 0.0252 O 0 0 0 0 0 0 -3.4067 1.7683 1.7403 O 0 0 0 0 0 0 -7.5697 4.6088 2.2555 H 0 0 0 0 0 0 -6.9844 4.6860 3.9244 H 0 0 0 0 0 0 -6.9090 6.1187 2.8926 H 0 0 0 0 0 0 -5.6668 2.5463 2.5962 H 0 0 0 0 0 0 1.2782 6.3747 1.1409 H 0 0 0 0 0 0 3.5719 6.3644 0.2041 H 0 0 0 0 0 0 4.1944 4.7146 -1.5566 H 0 0 0 0 0 0 2.5060 3.0827 -2.3736 H 0 0 0 0 0 0 -1.0434 1.8923 1.9171 H 0 0 0 0 0 0 0.3563 2.5893 1.3075 H 0 0 0 0 0 0 1.8315 1.1031 0.0049 H 0 0 0 0 0 0 2.9123 -1.1476 0.1496 H 0 0 0 0 0 0 -2.0609 -0.7946 -0.3735 H 0 0 0 0 0 0 0.2291 -4.8555 -0.9876 H 0 0 0 0 0 0 0.0433 -4.8539 0.7819 H 0 0 0 0 0 0 -2.5109 1.6562 1.4693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC00754231 > 18_R_17_21_20_19 > 70.0634 > 0.00013087 > 1 > 18_R_17_21_20_19 > 18_R_17_21_20_19 > ZINC00754231-302 $$$$ ZINC00754333 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.1959 -2.4493 5.8838 C 0 0 0 0 0 0 -1.0718 -1.4669 4.7395 C 0 0 0 0 0 0 -0.4939 -1.7290 3.5666 C 0 0 0 0 0 0 -0.4418 -0.7157 2.5418 C 0 0 0 0 0 0 -0.9408 0.5473 2.7478 C 0 0 0 0 0 0 -1.5789 0.8000 4.1135 C 0 0 0 0 0 0 -2.0335 1.8808 4.4864 O 0 0 0 0 0 0 -1.6128 -0.2416 5.0087 O 0 0 0 0 0 0 -0.9710 1.6343 1.6783 C 0 0 0 0 0 0 -1.6646 2.6977 1.8517 N 0 0 0 0 0 0 -1.8137 3.7386 0.9192 C 0 0 0 0 0 0 -1.6027 5.0521 1.3877 C 0 0 0 0 0 0 -1.7536 6.1591 0.5308 C 0 0 0 0 0 0 -2.1330 5.9644 -0.8099 C 0 0 0 0 0 0 -2.3675 4.6618 -1.2878 C 0 0 0 0 0 0 -2.2140 3.5523 -0.4342 C 0 0 0 0 0 0 -2.5463 1.9456 -1.0873 S 0 0 0 0 0 0 -1.0210 0.9961 -0.8044 C 0 0 2 0 0 0 -1.3537 -0.0150 -0.5699 H 0 0 0 0 0 0 -0.1730 1.5285 0.3698 C 0 0 0 0 0 0 -0.2104 0.9270 -2.0893 C 0 0 0 0 0 0 -0.0011 -0.3019 -2.7440 C 0 0 0 0 0 0 0.7439 -0.3116 -3.9357 C 0 0 0 0 0 0 1.2538 0.9036 -4.4214 C 0 0 0 0 0 0 0.9937 2.0793 -3.6978 C 0 0 0 0 0 0 0.2850 2.0931 -2.5532 N 0 0 0 0 0 0 0.1097 -1.1429 1.3940 O 0 0 0 0 0 0 -1.7513 -3.3329 5.5687 H 0 0 0 0 0 0 -0.2092 -2.7631 6.2252 H 0 0 0 0 0 0 -1.7215 -1.9985 6.7265 H 0 0 0 0 0 0 -0.0723 -2.7082 3.3848 H 0 0 0 0 0 0 -1.3233 5.2118 2.4193 H 0 0 0 0 0 0 -1.5836 7.1577 0.9064 H 0 0 0 0 0 0 -2.2518 6.8116 -1.4695 H 0 0 0 0 0 0 -2.6653 4.5092 -2.3146 H 0 0 0 0 0 0 0.7430 0.9613 0.5043 H 0 0 0 0 0 0 0.2324 2.5072 0.1096 H 0 0 0 0 0 0 -0.4150 -1.2212 -2.3556 H 0 0 0 0 0 0 0.9186 -1.2344 -4.4694 H 0 0 0 0 0 0 1.8285 0.9394 -5.3348 H 0 0 0 0 0 0 1.3690 3.0314 -4.0430 H 0 0 0 0 0 0 0.2597 -0.4006 0.8333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00754333 > 18_R_17_21_20_19 > 17.7403 > 7.99379e-05 > 1 > 18_R_17_21_20_19 > 18_R_17_21_20_19 > ZINC00754333-303 $$$$ ZINC00755360 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 7.8289 7.2533 2.8901 C 0 0 0 0 0 0 7.5427 7.0731 1.5111 O 0 0 0 0 0 0 8.5139 7.4164 0.5905 C 0 0 0 0 0 0 9.7801 7.9488 0.9405 C 0 0 0 0 0 0 10.7174 8.2757 -0.0571 C 0 0 0 0 0 0 10.4013 8.0760 -1.4124 C 0 0 0 0 0 0 9.1480 7.5483 -1.7727 C 0 0 0 0 0 0 8.2016 7.2155 -0.7737 C 0 0 0 0 0 0 6.9132 6.6805 -1.0375 N 0 0 0 0 0 0 6.3190 6.3325 -2.1905 C 0 0 0 0 0 0 6.8360 6.4313 -3.3003 O 0 0 0 0 0 0 4.8986 5.7799 -2.0909 C 0 0 0 0 0 0 4.3009 5.4998 -0.3883 S 0 0 0 0 0 0 2.7308 4.7236 -0.6839 C 0 0 0 0 0 0 2.1839 4.1435 0.3930 N 0 0 0 0 0 0 0.9953 3.5825 0.1077 C 0 0 0 0 0 0 0.4245 3.6169 -1.1629 C 0 0 0 0 0 0 1.0309 4.2223 -2.2052 N 0 0 0 0 0 0 2.2259 4.7930 -1.9389 N 0 0 0 0 0 0 -0.8562 2.9128 -1.1005 C 0 0 0 0 0 0 -1.8743 2.6148 -2.0271 C 0 0 0 0 0 0 -3.0117 1.8893 -1.5983 C 0 0 0 0 0 0 -3.1394 1.4601 -0.2534 C 0 0 0 0 0 0 -2.1313 1.7473 0.6934 C 0 0 0 0 0 0 -1.0275 2.4674 0.2175 C 0 0 0 0 0 0 0.0791 2.8554 0.9853 C 0 0 0 0 0 0 0.0880 2.4950 2.3464 C 0 0 0 0 0 0 -1.0031 1.7666 2.8787 C 0 0 0 0 0 0 -2.1007 1.3967 2.0615 C 0 0 0 0 0 0 8.6841 6.6523 3.2019 H 0 0 0 0 0 0 8.0174 8.3018 3.1246 H 0 0 0 0 0 0 6.9698 6.9337 3.4799 H 0 0 0 0 0 0 10.0584 8.1171 1.9691 H 0 0 0 0 0 0 11.6804 8.6812 0.2178 H 0 0 0 0 0 0 11.1190 8.3273 -2.1801 H 0 0 0 0 0 0 8.9394 7.4106 -2.8223 H 0 0 0 0 0 0 6.3581 6.5209 -0.2067 H 0 0 0 0 0 0 4.8634 4.8381 -2.6395 H 0 0 0 0 0 0 4.2272 6.4723 -2.5997 H 0 0 0 0 0 0 -1.7830 2.9392 -3.0540 H 0 0 0 0 0 0 -3.7941 1.6594 -2.3072 H 0 0 0 0 0 0 -4.0174 0.9077 0.0488 H 0 0 0 0 0 0 0.9241 2.7763 2.9705 H 0 0 0 0 0 0 -0.9988 1.4887 3.9230 H 0 0 0 0 0 0 -2.9216 0.8408 2.4910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC00755360 > 37.5198 > 0.00013411 > 1 > ZINC00755360-304 $$$$ ZINC00755694 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -0.0427 5.4897 -0.2070 C 0 0 0 0 0 0 -0.0171 4.0180 -0.1040 N 0 0 0 0 0 0 -1.2624 3.3230 -0.0608 C 0 0 0 0 0 0 -1.2473 1.9050 -0.0686 C 0 0 0 0 0 0 -2.4841 1.1933 -0.0031 C 0 0 0 0 0 0 -3.6478 1.9999 0.0566 C 0 0 0 0 0 0 -5.0552 1.6650 0.1310 C 0 0 0 0 0 0 -5.8083 2.8473 0.1708 C 0 0 0 0 0 0 -7.1987 3.0310 0.2440 C 0 0 0 0 0 0 -7.6873 4.3574 0.2709 C 0 0 0 0 0 0 -6.7936 5.4568 0.2253 C 0 0 0 0 0 0 -5.3967 5.2479 0.1520 C 0 0 0 0 0 0 -4.9284 3.9228 0.1257 C 0 0 0 0 0 0 -3.6045 3.4425 0.0566 C 0 0 0 0 0 0 -2.3967 4.0745 -0.0011 N 0 0 0 0 0 0 -2.3009 5.0798 0.0029 H 0 0 0 0 0 0 -5.5101 0.3759 0.1558 O 0 0 0 0 0 0 -2.6137 -0.2736 0.0152 C 0 0 0 0 0 0 -2.8036 -0.9912 -1.1854 C 0 0 0 0 0 0 -2.9427 -2.3928 -1.1675 C 0 0 0 0 0 0 -2.8952 -3.0897 0.0541 C 0 0 0 0 0 0 -2.7134 -2.3821 1.2568 C 0 0 0 0 0 0 -2.5746 -0.9804 1.2362 C 0 0 0 0 0 0 -3.0663 -4.8050 0.0780 Cl 0 0 0 0 0 0 0.0996 1.2283 -0.1512 C 0 0 0 0 0 0 0.1815 0.0099 -0.3233 O 0 0 0 0 0 0 1.1989 2.0135 -0.0053 N 0 0 0 0 0 0 1.1812 3.3784 0.0269 C 0 0 0 0 0 0 2.2293 4.0183 0.1567 O 0 0 0 0 0 0 2.5252 1.3610 0.0681 C 0 0 0 0 0 0 0.9173 5.9357 -0.4719 H 0 0 0 0 0 0 -0.7409 5.8133 -0.9796 H 0 0 0 0 0 0 -0.3559 5.9247 0.7425 H 0 0 0 0 0 0 -7.8648 2.1808 0.2783 H 0 0 0 0 0 0 -8.7520 4.5332 0.3270 H 0 0 0 0 0 0 -7.1833 6.4644 0.2470 H 0 0 0 0 0 0 -4.7060 6.0775 0.1170 H 0 0 0 0 0 0 -4.8110 -0.2624 0.1171 H 0 0 0 0 0 0 -2.8363 -0.4654 -2.1290 H 0 0 0 0 0 0 -3.0812 -2.9362 -2.0908 H 0 0 0 0 0 0 -2.6773 -2.9174 2.1944 H 0 0 0 0 0 0 -2.4333 -0.4465 2.1650 H 0 0 0 0 0 0 3.0678 1.5133 -0.8658 H 0 0 0 0 0 0 3.1289 1.7802 0.8752 H 0 0 0 0 0 0 2.4931 0.2865 0.2544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 28 1 0 0 0 2 3 1 0 0 0 3 15 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 43 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC00755694 > 53.481 > 5.22148e-05 > 1 > ZINC00755694-305 $$$$ ZINC00755712 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -5.5180 -0.6901 -5.3919 C 0 0 0 0 0 0 -4.1684 -0.4863 -4.7384 C 0 0 0 0 0 0 -3.0020 -0.8754 -5.2569 C 0 0 0 0 0 0 -1.7748 -0.6152 -4.5418 C 0 0 0 0 0 0 -1.7737 -0.0280 -3.2997 C 0 0 0 0 0 0 -3.1293 0.3843 -2.7512 C 0 0 0 0 0 0 -3.3054 0.8812 -1.6397 O 0 0 0 0 0 0 -4.2368 0.1451 -3.5276 O 0 0 0 0 0 0 -0.4959 0.3160 -2.5447 C 0 0 0 0 0 0 0.6150 -0.2475 -2.8572 N 0 0 0 0 0 0 1.8370 -0.0507 -2.1934 C 0 0 0 0 0 0 2.9589 0.2535 -2.9923 C 0 0 0 0 0 0 4.2304 0.4362 -2.4155 C 0 0 0 0 0 0 4.3978 0.3015 -1.0251 C 0 0 0 0 0 0 3.2923 -0.0202 -0.2161 C 0 0 0 0 0 0 2.0182 -0.1973 -0.7896 C 0 0 0 0 0 0 0.6739 -0.6080 0.2795 S 0 0 0 0 0 0 -0.5720 0.6882 0.0022 C 0 0 2 0 0 0 -1.5325 0.1794 0.0814 H 0 0 0 0 0 0 -0.4746 1.3372 -1.3933 C 0 0 0 0 0 0 -0.4894 1.6916 1.1126 C 0 0 0 0 0 0 -1.4648 1.9914 2.0297 C 0 0 0 0 0 0 -1.0747 2.9997 2.9593 C 0 0 0 0 0 0 0.1972 3.4590 2.7404 C 0 0 0 0 0 0 0.9428 2.6578 1.3856 S 0 0 0 0 0 0 -0.6523 -0.9651 -5.1937 O 0 0 0 0 0 0 -6.3137 -0.2643 -4.7796 H 0 0 0 0 0 0 -5.5455 -0.2084 -6.3696 H 0 0 0 0 0 0 -5.7210 -1.7533 -5.5229 H 0 0 0 0 0 0 -2.9917 -1.3780 -6.2139 H 0 0 0 0 0 0 2.8413 0.3468 -4.0622 H 0 0 0 0 0 0 5.0774 0.6733 -3.0427 H 0 0 0 0 0 0 5.3724 0.4372 -0.5793 H 0 0 0 0 0 0 3.4179 -0.1308 0.8508 H 0 0 0 0 0 0 -1.2531 2.0849 -1.5253 H 0 0 0 0 0 0 0.4299 1.9415 -1.4603 H 0 0 0 0 0 0 -2.4387 1.5241 2.0632 H 0 0 0 0 0 0 -1.7325 3.3453 3.7439 H 0 0 0 0 0 0 0.7443 4.2121 3.2889 H 0 0 0 0 0 0 -0.8903 -1.3864 -6.0039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC00755712 > 18_R_17_21_20_19 > 52.1808 > 8.47811e-05 > 1 > 18_R_17_21_20_19 > 18_R_17_21_20_19 > ZINC00755712-306 $$$$ ZINC00756245 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -0.0422 5.4892 -0.2072 C 0 0 0 0 0 0 -0.0173 4.0175 -0.1041 N 0 0 0 0 0 0 -1.2628 3.3229 -0.0612 C 0 0 0 0 0 0 -1.2483 1.9050 -0.0690 C 0 0 0 0 0 0 -2.4854 1.1937 -0.0037 C 0 0 0 0 0 0 -3.6488 2.0009 0.0557 C 0 0 0 0 0 0 -5.0565 1.6668 0.1298 C 0 0 0 0 0 0 -5.8089 2.8494 0.1694 C 0 0 0 0 0 0 -7.1993 3.0340 0.2423 C 0 0 0 0 0 0 -7.6872 4.3607 0.2691 C 0 0 0 0 0 0 -6.7929 5.4596 0.2236 C 0 0 0 0 0 0 -5.3961 5.2499 0.1506 C 0 0 0 0 0 0 -4.9285 3.9245 0.1244 C 0 0 0 0 0 0 -3.6049 3.4435 0.0557 C 0 0 0 0 0 0 -2.3968 4.0749 -0.0018 N 0 0 0 0 0 0 -2.3006 5.0802 0.0023 H 0 0 0 0 0 0 -5.5124 0.3780 0.1545 O 0 0 0 0 0 0 -2.6153 -0.2733 0.0146 C 0 0 0 0 0 0 -2.8054 -0.9911 -1.1860 C 0 0 0 0 0 0 -2.9440 -2.3929 -1.1677 C 0 0 0 0 0 0 -2.8959 -3.0895 0.0535 C 0 0 0 0 0 0 -2.7140 -2.3822 1.2558 C 0 0 0 0 0 0 -2.5756 -0.9804 1.2356 C 0 0 0 0 0 0 -3.0309 -4.4354 0.0724 F 0 0 0 0 0 0 0.0984 1.2278 -0.1514 C 0 0 0 0 0 0 0.1799 0.0095 -0.3238 O 0 0 0 0 0 0 1.1980 2.0125 -0.0050 N 0 0 0 0 0 0 1.1808 3.3774 0.0272 C 0 0 0 0 0 0 2.2291 4.0169 0.1575 O 0 0 0 0 0 0 2.5239 1.3595 0.0687 C 0 0 0 0 0 0 0.9179 5.9347 -0.4720 H 0 0 0 0 0 0 -0.7402 5.8131 -0.9799 H 0 0 0 0 0 0 -0.3554 5.9244 0.7423 H 0 0 0 0 0 0 -7.8658 2.1841 0.2764 H 0 0 0 0 0 0 -8.7518 4.5370 0.3249 H 0 0 0 0 0 0 -7.1820 6.4674 0.2452 H 0 0 0 0 0 0 -4.7049 6.0791 0.1157 H 0 0 0 0 0 0 -4.8141 -0.2610 0.1160 H 0 0 0 0 0 0 -2.8386 -0.4656 -2.1298 H 0 0 0 0 0 0 -3.0829 -2.9390 -2.0892 H 0 0 0 0 0 0 -2.6780 -2.9203 2.1916 H 0 0 0 0 0 0 -2.4342 -0.4469 2.1646 H 0 0 0 0 0 0 3.0668 1.5115 -0.8651 H 0 0 0 0 0 0 3.1277 1.7785 0.8760 H 0 0 0 0 0 0 2.4913 0.2851 0.2552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 28 1 0 0 0 2 3 1 0 0 0 3 15 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 43 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC00756245 > 53.1095 > 7.24722e-05 > 1 > ZINC00756245-307 $$$$ ZINC00756261 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.7686 1.7152 -6.9539 C 0 0 0 0 0 0 1.9531 1.3301 -5.7369 C 0 0 0 0 0 0 2.4397 1.6125 -4.4425 C 0 0 0 0 0 0 1.6803 1.2571 -3.3099 C 0 0 0 0 0 0 0.4331 0.6247 -3.4746 C 0 0 0 0 0 0 -0.0565 0.3378 -4.7641 C 0 0 0 0 0 0 0.7038 0.6930 -5.8962 C 0 0 0 0 0 0 -0.5461 0.1806 -2.0351 S 0 0 0 0 0 0 0.2201 -0.8062 -1.2582 O 0 0 0 0 0 0 -1.9260 -0.1085 -2.4547 O 0 0 0 0 0 0 -0.6367 1.6547 -1.0600 N 0 0 0 0 0 0 -1.0852 2.8713 -1.5059 C 0 0 0 0 0 0 -1.5717 3.0295 -2.8295 C 0 0 0 0 0 0 -1.9861 4.2794 -3.3229 C 0 0 0 0 0 0 -1.9350 5.4123 -2.4979 C 0 0 0 0 0 0 -1.5014 5.2789 -1.1693 C 0 0 0 0 0 0 -1.1065 4.0208 -0.6574 C 0 0 0 0 0 0 -0.7093 3.9219 0.8104 C 0 0 2 0 0 0 0.3407 4.2114 0.8532 H 0 0 0 0 0 0 -0.8571 2.4755 1.2846 C 0 0 0 0 0 0 -0.1499 1.5149 0.3215 C 0 0 2 0 0 0 -0.4185 0.5169 0.6710 H 0 0 0 0 0 0 1.3843 1.6404 0.4144 C 0 0 0 0 0 0 -1.4583 4.8259 1.6789 N 0 0 0 0 0 0 -1.1694 5.2160 2.9352 C 0 0 0 0 0 0 0.0638 4.9076 3.5534 C 0 0 0 0 0 0 0.3259 5.3351 4.8697 C 0 0 0 0 0 0 -0.6399 6.0750 5.5778 C 0 0 0 0 0 0 -1.8686 6.3876 4.9660 C 0 0 0 0 0 0 -2.1308 5.9601 3.6498 C 0 0 0 0 0 0 2.5753 1.0357 -7.7846 H 0 0 0 0 0 0 2.5159 2.7270 -7.2718 H 0 0 0 0 0 0 3.8363 1.6805 -6.7347 H 0 0 0 0 0 0 3.3942 2.1022 -4.3125 H 0 0 0 0 0 0 2.0435 1.4717 -2.3178 H 0 0 0 0 0 0 -1.0136 -0.1513 -4.8755 H 0 0 0 0 0 0 0.3237 0.4737 -6.8838 H 0 0 0 0 0 0 -1.6551 2.1965 -3.5060 H 0 0 0 0 0 0 -2.3430 4.3653 -4.3389 H 0 0 0 0 0 0 -2.2432 6.3765 -2.8762 H 0 0 0 0 0 0 -1.4777 6.1549 -0.5375 H 0 0 0 0 0 0 -1.9158 2.2134 1.3245 H 0 0 0 0 0 0 -0.4761 2.3511 2.2985 H 0 0 0 0 0 0 1.7432 2.5774 -0.0112 H 0 0 0 0 0 0 1.7185 1.5946 1.4511 H 0 0 0 0 0 0 1.8825 0.8259 -0.1102 H 0 0 0 0 0 0 -2.3707 5.0729 1.3230 H 0 0 0 0 0 0 0.8232 4.3446 3.0332 H 0 0 0 0 0 0 1.2703 5.0951 5.3355 H 0 0 0 0 0 0 -0.4384 6.4028 6.5877 H 0 0 0 0 0 0 -2.6119 6.9556 5.5059 H 0 0 0 0 0 0 -3.0796 6.2093 3.1977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00756261 > 18_S_24_17_20_19 > 21_S_11_20_23_22 > 17.5851 > 8.04157e-05 > 1 > 18_S_24_17_20_19 > 21_S_11_20_23_22 > 18_S_24_17_20_19 > 21_S_11_20_23_22 > ZINC00756261-308 $$$$ ZINC00756466 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -2.6052 1.8514 0.1006 C 0 0 0 0 0 0 -1.1039 2.0309 0.0750 C 0 0 0 0 0 0 -0.1322 1.1157 0.1021 C 0 0 0 0 0 0 1.1502 1.8099 0.0792 C 0 0 0 0 0 0 2.2600 1.2773 0.1059 O 0 0 0 0 0 0 0.8506 3.1353 0.0333 N 0 0 0 0 0 0 -0.5251 3.2606 0.0293 N 0 0 0 0 0 0 -0.9205 4.1931 0.0571 H 0 0 0 0 0 0 1.6268 4.2851 0.0081 C 0 0 0 0 0 0 0.9544 5.4394 0.0220 N 0 0 0 0 0 0 1.6616 6.5812 0.0191 C 0 0 0 0 0 0 3.0614 6.5577 -0.0122 C 0 0 0 0 0 0 3.6842 5.3026 -0.0425 C 0 0 0 0 0 0 2.9466 4.1849 -0.0271 N 0 0 0 0 0 0 5.1551 5.1204 -0.0924 C 0 0 0 0 0 0 6.0065 6.1428 -0.5767 C 0 0 0 0 0 0 7.4051 5.9704 -0.6160 C 0 0 0 0 0 0 7.9796 4.7669 -0.1706 C 0 0 0 0 0 0 7.1531 3.7369 0.3108 C 0 0 0 0 0 0 5.7557 3.9151 0.3477 C 0 0 0 0 0 0 9.8665 4.5347 -0.2223 Br 0 0 0 0 0 0 0.8844 7.8385 0.0566 C 0 0 0 0 0 0 1.3864 8.9835 0.7178 C 0 0 0 0 0 0 0.6531 10.1866 0.7472 C 0 0 0 0 0 0 -0.5990 10.2628 0.1103 C 0 0 0 0 0 0 -1.1148 9.1344 -0.5531 C 0 0 0 0 0 0 -0.3765 7.9345 -0.5775 C 0 0 0 0 0 0 -2.9306 1.2671 -0.7606 H 0 0 0 0 0 0 -2.9075 1.3239 1.0058 H 0 0 0 0 0 0 -3.1210 2.8119 0.0764 H 0 0 0 0 0 0 -0.2586 0.0446 0.1443 H 0 0 0 0 0 0 3.6302 7.4731 -0.0158 H 0 0 0 0 0 0 5.5891 7.0698 -0.9380 H 0 0 0 0 0 0 8.0404 6.7592 -0.9914 H 0 0 0 0 0 0 7.5897 2.8087 0.6495 H 0 0 0 0 0 0 5.1327 3.1113 0.7162 H 0 0 0 0 0 0 2.3410 8.9373 1.2205 H 0 0 0 0 0 0 1.0505 11.0502 1.2610 H 0 0 0 0 0 0 -1.1636 11.1842 0.1317 H 0 0 0 0 0 0 -2.0760 9.1879 -1.0439 H 0 0 0 0 0 0 -0.7779 7.0738 -1.0925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC00756466 > -62.8142 > 0.000136563 > 1 > ZINC00756466-309 $$$$ ZINC00758038 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.7847 1.2711 2.9167 C 0 0 0 0 0 0 2.4824 1.8301 2.3196 C 0 0 0 0 0 0 2.1283 3.1573 2.8589 N 0 0 0 0 0 0 1.6511 3.1509 4.2528 C 0 0 0 0 0 0 0.1948 3.6211 4.3353 C 0 0 0 0 0 0 2.9601 4.5881 2.3244 S 0 0 0 0 0 0 4.3693 4.4615 2.7224 O 0 0 0 0 0 0 2.1643 5.7522 2.7383 O 0 0 0 0 0 0 2.8497 4.4315 0.6032 N 0 0 0 0 0 0 3.8753 3.7785 -0.1057 C 0 0 0 0 0 0 3.9093 3.7505 -1.4472 C 0 0 0 0 0 0 2.8835 4.4233 -2.2463 C 0 0 0 0 0 0 3.0120 4.5356 -3.6461 C 0 0 0 0 0 0 2.0361 5.2241 -4.3924 C 0 0 0 0 0 0 0.9312 5.8048 -3.7412 C 0 0 0 0 0 0 0.8008 5.6950 -2.3434 C 0 0 0 0 0 0 1.7749 5.0059 -1.5882 C 0 0 0 0 0 0 1.6014 4.8473 -0.0722 C 0 0 1 0 0 0 1.3962 5.8554 0.2894 H 0 0 0 0 0 0 0.3717 4.0146 0.1746 C 0 0 0 0 0 0 0.1512 2.7407 -0.2867 C 0 0 0 0 0 0 -1.0900 2.3081 0.1499 N 0 0 0 0 0 0 -1.4791 1.4045 -0.0733 H 0 0 0 0 0 0 -1.7047 3.2847 0.9047 C 0 0 0 0 0 0 -0.7937 4.3815 0.9354 C 0 0 0 0 0 0 -1.1921 5.5294 1.6613 C 0 0 0 0 0 0 -2.4369 5.5820 2.3219 C 0 0 0 0 0 0 -3.3161 4.4836 2.2707 C 0 0 0 0 0 0 -2.9483 3.3272 1.5584 C 0 0 0 0 0 0 3.7372 1.1882 4.0020 H 0 0 0 0 0 0 3.9895 0.2757 2.5225 H 0 0 0 0 0 0 4.6412 1.8977 2.6697 H 0 0 0 0 0 0 1.6599 1.1425 2.5191 H 0 0 0 0 0 0 2.5564 1.8781 1.2354 H 0 0 0 0 0 0 1.7288 2.1536 4.6852 H 0 0 0 0 0 0 2.2911 3.7995 4.8538 H 0 0 0 0 0 0 0.0931 4.6544 4.0052 H 0 0 0 0 0 0 -0.4574 3.0064 3.7144 H 0 0 0 0 0 0 -0.1744 3.5693 5.3594 H 0 0 0 0 0 0 4.6428 3.3400 0.5161 H 0 0 0 0 0 0 4.7184 3.2553 -1.9647 H 0 0 0 0 0 0 3.8626 4.1024 -4.1518 H 0 0 0 0 0 0 2.1373 5.3101 -5.4645 H 0 0 0 0 0 0 0.1810 6.3314 -4.3135 H 0 0 0 0 0 0 -0.0563 6.1287 -1.8480 H 0 0 0 0 0 0 0.7912 2.1219 -0.9008 H 0 0 0 0 0 0 -0.5204 6.3726 1.7271 H 0 0 0 0 0 0 -2.7140 6.4687 2.8752 H 0 0 0 0 0 0 -4.2690 4.5292 2.7795 H 0 0 0 0 0 0 -3.6177 2.4821 1.5165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00758038 > 18_S_9_20_17_19 > -1.65022 > 6.52581e-05 > 1 > 18_S_9_20_17_19 > 18_S_9_20_17_19 > ZINC00758038-310 $$$$ ZINC00766376 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.2040 0.6217 -0.2890 C 0 0 0 0 0 0 0.8222 1.4597 0.1890 C 0 0 0 0 0 0 2.1502 0.9917 0.2368 C 0 0 0 0 0 0 2.4548 -0.3166 -0.1922 C 0 0 0 0 0 0 1.4255 -1.1528 -0.6726 C 0 0 0 0 0 0 0.0977 -0.6848 -0.7202 C 0 0 0 0 0 0 3.8813 -0.8224 -0.1501 C 0 0 0 0 0 0 4.3930 -1.1233 -1.4729 N 0 0 0 0 0 0 5.5997 -1.6203 -1.7640 C 0 0 0 0 0 0 5.9312 -1.8006 -3.0498 N 0 0 0 0 0 0 7.1643 -2.2985 -3.1274 C 0 0 0 0 0 0 7.8717 -2.5319 -1.5431 S 0 0 0 0 0 0 6.4760 -1.9399 -0.7968 N 0 0 0 0 0 0 7.7511 -2.5864 -4.3135 N 0 0 0 0 0 0 6.9925 -2.5069 -5.5737 C 0 0 0 0 0 0 7.8743 -2.2967 -6.8181 C 0 0 0 0 0 0 8.9844 -3.2430 -6.8260 N 0 0 0 0 0 0 9.8354 -3.0083 -5.6658 C 0 0 0 0 0 0 9.0549 -3.2657 -4.3643 C 0 0 0 0 0 0 8.9323 -4.4612 -7.4915 C 0 0 0 0 0 0 9.8596 -5.3592 -7.1854 N 0 0 0 0 0 0 9.8127 -6.5358 -7.8248 C 0 0 0 0 0 0 8.8290 -6.8204 -8.7759 C 0 0 0 0 0 0 7.9021 -5.8026 -9.0179 C 0 0 0 0 0 0 7.9569 -4.6290 -8.3743 N 0 0 0 0 0 0 -1.2222 0.9811 -0.3255 H 0 0 0 0 0 0 0.5912 2.4625 0.5181 H 0 0 0 0 0 0 2.9333 1.6409 0.6009 H 0 0 0 0 0 0 1.6561 -2.1553 -1.0041 H 0 0 0 0 0 0 -0.6887 -1.3280 -1.0876 H 0 0 0 0 0 0 4.5279 -0.0839 0.3262 H 0 0 0 0 0 0 3.9206 -1.7215 0.4671 H 0 0 0 0 0 0 3.8018 -0.8843 -2.2537 H 0 0 0 0 0 0 6.4242 -3.4314 -5.6840 H 0 0 0 0 0 0 6.2596 -1.7000 -5.5345 H 0 0 0 0 0 0 8.2790 -1.2843 -6.8127 H 0 0 0 0 0 0 7.2717 -2.3656 -7.7243 H 0 0 0 0 0 0 10.1796 -1.9740 -5.6893 H 0 0 0 0 0 0 10.7389 -3.6182 -5.6944 H 0 0 0 0 0 0 9.6845 -2.9628 -3.5277 H 0 0 0 0 0 0 8.8837 -4.3375 -4.2526 H 0 0 0 0 0 0 10.5713 -7.2618 -7.5721 H 0 0 0 0 0 0 8.7879 -7.7672 -9.2924 H 0 0 0 0 0 0 7.1059 -5.9316 -9.7360 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 M END > ZINC00766376 > -134.037 > 0.000115384 > 1 > ZINC00766376-311 $$$$ ZINC00773427 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.3798 1.0665 -0.7761 C 0 0 0 0 0 0 -4.7787 0.8942 -0.7744 C 0 0 0 0 0 0 -5.5945 1.7602 -0.0236 C 0 0 0 0 0 0 -5.0114 2.7989 0.7246 C 0 0 0 0 0 0 -3.6123 2.9689 0.7232 C 0 0 0 0 0 0 -2.7812 2.1029 -0.0239 C 0 0 0 0 0 0 -1.3218 2.2945 -0.0150 C 0 0 0 0 0 0 -0.2445 1.3608 -0.0251 C 0 0 0 0 0 0 0.9063 2.0996 0.0091 C 0 0 0 0 0 0 0.5646 3.4149 -0.0218 O 0 0 0 0 0 0 -0.8328 3.5290 -0.0279 N 0 0 0 0 0 0 2.3338 1.8031 0.0774 C 0 0 0 0 0 0 3.3825 2.6707 -0.3318 C 0 0 0 0 0 0 4.5393 1.9887 -0.0725 C 0 0 0 0 0 0 4.2731 0.7685 0.4790 O 0 0 0 0 0 0 2.9176 0.6737 0.5777 C 0 0 0 0 0 0 -0.3585 -0.1282 0.0094 C 0 0 0 0 0 0 -1.1820 -0.6829 0.7304 O 0 0 0 0 0 0 0.4492 -0.7919 -0.8290 N 0 0 0 0 0 0 0.4982 -2.2420 -0.9704 C 0 0 0 0 0 0 1.9162 -2.6718 -1.3939 C 0 0 0 0 0 0 1.9987 -4.1901 -1.6186 C 0 0 0 0 0 0 0.9548 -4.6600 -2.6440 C 0 0 0 0 0 0 -0.4618 -4.2371 -2.2240 C 0 0 0 0 0 0 -0.5490 -2.7193 -1.9970 C 0 0 0 0 0 0 -6.9376 1.5958 -0.0238 F 0 0 0 0 0 0 -2.7680 0.3955 -1.3594 H 0 0 0 0 0 0 -5.2297 0.0977 -1.3471 H 0 0 0 0 0 0 -5.6398 3.4633 1.2988 H 0 0 0 0 0 0 -3.1708 3.7689 1.3002 H 0 0 0 0 0 0 3.2983 3.6603 -0.7581 H 0 0 0 0 0 0 5.5883 2.2148 -0.2043 H 0 0 0 0 0 0 2.5441 -0.2386 1.0213 H 0 0 0 0 0 0 1.0655 -0.2527 -1.4168 H 0 0 0 0 0 0 0.2773 -2.7034 -0.0046 H 0 0 0 0 0 0 2.2048 -2.1590 -2.3126 H 0 0 0 0 0 0 2.6414 -2.3772 -0.6340 H 0 0 0 0 0 0 1.8407 -4.7090 -0.6719 H 0 0 0 0 0 0 2.9997 -4.4630 -1.9549 H 0 0 0 0 0 0 1.0021 -5.7444 -2.7533 H 0 0 0 0 0 0 1.1878 -4.2423 -3.6246 H 0 0 0 0 0 0 -0.7433 -4.7586 -1.3079 H 0 0 0 0 0 0 -1.1826 -4.5414 -2.9839 H 0 0 0 0 0 0 -1.5525 -2.4609 -1.6549 H 0 0 0 0 0 0 -0.4039 -2.2034 -2.9471 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00773427 > 4.48659 > 7.03544e-05 > 1 > ZINC00773427-312 $$$$ ZINC00773428 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.1451 4.6037 -5.3039 C 0 0 0 0 0 0 0.9455 5.7587 -5.1976 C 0 0 0 0 0 0 1.4527 6.3735 -6.3568 C 0 0 0 0 0 0 1.1584 5.8334 -7.6219 C 0 0 0 0 0 0 0.3591 4.6772 -7.7261 C 0 0 0 0 0 0 -0.1535 4.0476 -6.5686 C 0 0 0 0 0 0 -0.9876 2.8410 -6.6955 C 0 0 0 0 0 0 -1.0785 1.6625 -5.8977 C 0 0 0 0 0 0 -2.0084 0.8603 -6.5007 C 0 0 0 0 0 0 -2.5122 1.5289 -7.5715 O 0 0 0 0 0 0 -1.8618 2.7648 -7.6921 N 0 0 0 0 0 0 -2.5390 -0.4793 -6.2684 C 0 0 0 0 0 0 -3.7923 -0.9667 -6.7288 C 0 0 0 0 0 0 -3.8583 -2.2627 -6.2969 C 0 0 0 0 0 0 -2.7271 -2.6076 -5.6148 O 0 0 0 0 0 0 -1.9214 -1.5089 -5.6163 C 0 0 0 0 0 0 -0.2538 1.3386 -4.6949 C 0 0 0 0 0 0 0.9450 1.5976 -4.6645 O 0 0 0 0 0 0 -0.9200 0.8160 -3.6564 N 0 0 0 0 0 0 -0.3292 0.4772 -2.3649 C 0 0 0 0 0 0 -0.8941 1.3553 -1.2296 C 0 0 0 0 0 0 -0.3088 0.9269 0.1313 C 0 0 0 0 0 0 -0.8536 1.7839 1.2853 C 0 0 0 0 0 0 -0.5918 3.2767 1.0375 C 0 0 0 0 0 0 -1.1812 3.7215 -0.3088 C 0 0 0 0 0 0 -0.6460 2.8623 -1.4662 C 0 0 0 0 0 0 2.2195 7.4837 -6.2550 F 0 0 0 0 0 0 -0.2378 4.1457 -4.4055 H 0 0 0 0 0 0 1.1739 6.1752 -4.2278 H 0 0 0 0 0 0 1.5475 6.3079 -8.5105 H 0 0 0 0 0 0 0.1370 4.2677 -8.7012 H 0 0 0 0 0 0 -4.5421 -0.4376 -7.2997 H 0 0 0 0 0 0 -4.5969 -3.0468 -6.3892 H 0 0 0 0 0 0 -0.9649 -1.6303 -5.1277 H 0 0 0 0 0 0 -1.9133 0.6739 -3.7554 H 0 0 0 0 0 0 0.7596 0.5591 -2.3920 H 0 0 0 0 0 0 -0.5454 -0.5727 -2.1642 H 0 0 0 0 0 0 -1.9731 1.1971 -1.1880 H 0 0 0 0 0 0 -0.5342 -0.1231 0.3221 H 0 0 0 0 0 0 0.7792 1.0066 0.1058 H 0 0 0 0 0 0 -1.9251 1.6124 1.3975 H 0 0 0 0 0 0 -0.3932 1.4777 2.2255 H 0 0 0 0 0 0 0.4822 3.4685 1.0495 H 0 0 0 0 0 0 -1.0196 3.8702 1.8466 H 0 0 0 0 0 0 -0.9476 4.7719 -0.4873 H 0 0 0 0 0 0 -2.2692 3.6508 -0.2729 H 0 0 0 0 0 0 0.4225 3.0433 -1.5943 H 0 0 0 0 0 0 -1.1235 3.1856 -2.3908 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00773428 > 4.65686 > 7.62147e-05 > 1 > ZINC00773428-313 $$$$ ZINC00773581 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -6.8928 -1.6746 -1.6809 C 0 0 0 0 0 0 -6.0677 -2.8593 -2.0559 C 0 0 0 0 0 0 -4.7296 -3.0856 -2.1988 C 0 0 0 0 0 0 -4.6015 -4.4391 -2.6255 C 0 0 0 0 0 0 -5.7995 -5.0082 -2.6579 N 0 0 0 0 0 0 -6.7310 -4.0173 -2.3119 O 0 0 0 0 0 0 -3.4195 -5.2263 -3.0006 C 0 0 0 0 0 0 -2.4143 -4.6725 -3.8247 C 0 0 0 0 0 0 -1.2763 -5.4287 -4.1704 C 0 0 0 0 0 0 -1.1367 -6.7472 -3.6990 C 0 0 0 0 0 0 -2.1363 -7.3105 -2.8845 C 0 0 0 0 0 0 -3.2735 -6.5532 -2.5383 C 0 0 0 0 0 0 -0.0428 -7.4717 -4.0281 F 0 0 0 0 0 0 -3.6498 -2.0706 -2.0014 C 0 0 0 0 0 0 -3.8361 -0.8922 -2.2939 O 0 0 0 0 0 0 -2.5207 -2.5124 -1.4328 N 0 0 0 0 0 0 -1.3638 -1.6736 -1.1443 C 0 0 0 0 0 0 -1.5234 -0.9327 0.1929 C 0 0 0 0 0 0 -0.3609 -0.0316 0.4692 C 0 0 0 0 0 0 0.6497 -0.2458 1.3722 C 0 0 0 0 0 0 1.5320 0.8214 1.3198 N 0 0 0 0 0 0 2.3574 0.8946 1.8956 H 0 0 0 0 0 0 1.1196 1.7528 0.3893 C 0 0 0 0 0 0 -0.0857 1.2307 -0.1638 C 0 0 0 0 0 0 -0.7290 2.0020 -1.1597 C 0 0 0 0 0 0 -0.1944 3.2360 -1.5852 C 0 0 0 0 0 0 0.9992 3.7267 -1.0207 C 0 0 0 0 0 0 1.6613 2.9814 -0.0270 C 0 0 0 0 0 0 -6.7697 -0.8757 -2.4122 H 0 0 0 0 0 0 -7.9510 -1.9318 -1.6346 H 0 0 0 0 0 0 -6.5933 -1.2886 -0.7070 H 0 0 0 0 0 0 -2.5180 -3.6647 -4.2010 H 0 0 0 0 0 0 -0.5099 -5.0025 -4.8012 H 0 0 0 0 0 0 -2.0291 -8.3251 -2.5298 H 0 0 0 0 0 0 -4.0422 -6.9914 -1.9172 H 0 0 0 0 0 0 -2.4594 -3.4868 -1.1832 H 0 0 0 0 0 0 -1.2127 -0.9607 -1.9579 H 0 0 0 0 0 0 -0.4733 -2.3023 -1.1188 H 0 0 0 0 0 0 -1.6455 -1.6518 1.0034 H 0 0 0 0 0 0 -2.4396 -0.3402 0.1766 H 0 0 0 0 0 0 0.8096 -1.0745 2.0488 H 0 0 0 0 0 0 -1.6462 1.6339 -1.5970 H 0 0 0 0 0 0 -0.7048 3.8082 -2.3478 H 0 0 0 0 0 0 1.4038 4.6736 -1.3503 H 0 0 0 0 0 0 2.5755 3.3534 0.4090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00773581 > -5.08166 > 9.84024e-05 > 1 > ZINC00773581-314 $$$$ ZINC00773599 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.7851 -5.7133 6.4468 C 0 0 0 0 0 0 0.7440 -5.2722 5.0976 O 0 0 0 0 0 0 1.9268 -5.1728 4.3930 C 0 0 0 0 0 0 3.1831 -5.5199 4.9513 C 0 0 0 0 0 0 4.3677 -5.3633 4.2110 C 0 0 0 0 0 0 4.3177 -4.8478 2.9058 C 0 0 0 0 0 0 3.0810 -4.4972 2.3290 C 0 0 0 0 0 0 1.8798 -4.6795 3.0594 C 0 0 0 0 0 0 0.6995 -4.3251 2.4415 O 0 0 0 0 0 0 -0.3725 -5.2559 2.5244 C 0 0 0 0 0 0 3.0603 -3.9335 0.9155 C 0 0 0 0 0 0 2.3432 -2.6695 0.8475 N 0 0 0 0 0 0 2.5977 -1.6832 -0.0169 C 0 0 0 0 0 0 3.5000 -1.7372 -0.8474 O 0 0 0 0 0 0 1.7516 -0.4598 0.1239 C 0 0 0 0 0 0 2.2016 0.8913 0.0597 C 0 0 0 0 0 0 1.1640 1.7089 0.1905 N 0 0 0 0 0 0 0.0250 0.9019 0.3203 O 0 0 0 0 0 0 0.3898 -0.4062 0.2496 C 0 0 0 0 0 0 -0.6966 -1.3798 0.3033 C 0 0 0 0 0 0 -1.9901 -1.1479 0.8450 C 0 0 0 0 0 0 -2.6763 -2.3163 0.6603 C 0 0 0 0 0 0 -1.8986 -3.2440 0.0298 O 0 0 0 0 0 0 -0.6899 -2.6539 -0.1894 C 0 0 0 0 0 0 3.5484 1.4644 -0.0902 C 0 0 0 0 0 0 4.6646 0.8871 0.5567 C 0 0 0 0 0 0 5.9498 1.4454 0.4044 C 0 0 0 0 0 0 6.1310 2.5899 -0.3933 C 0 0 0 0 0 0 5.0268 3.1769 -1.0377 C 0 0 0 0 0 0 3.7424 2.6168 -0.8855 C 0 0 0 0 0 0 7.3647 3.1266 -0.5380 F 0 0 0 0 0 0 -0.2258 -5.7145 6.8541 H 0 0 0 0 0 0 1.1709 -6.7307 6.5225 H 0 0 0 0 0 0 1.3879 -5.0481 7.0666 H 0 0 0 0 0 0 3.2701 -5.9042 5.9554 H 0 0 0 0 0 0 5.3183 -5.6292 4.6506 H 0 0 0 0 0 0 5.2361 -4.7192 2.3508 H 0 0 0 0 0 0 -1.0386 -5.0073 3.3506 H 0 0 0 0 0 0 -0.9603 -5.2127 1.6083 H 0 0 0 0 0 0 -0.0269 -6.2843 2.6430 H 0 0 0 0 0 0 2.5690 -4.6517 0.2583 H 0 0 0 0 0 0 4.0809 -3.8170 0.5456 H 0 0 0 0 0 0 1.5966 -2.5626 1.5207 H 0 0 0 0 0 0 -2.3645 -0.2456 1.3071 H 0 0 0 0 0 0 -3.6796 -2.6413 0.8972 H 0 0 0 0 0 0 0.0413 -3.2646 -0.6993 H 0 0 0 0 0 0 4.5397 0.0110 1.1747 H 0 0 0 0 0 0 6.7995 0.9977 0.8979 H 0 0 0 0 0 0 5.1680 4.0566 -1.6479 H 0 0 0 0 0 0 2.8977 3.0724 -1.3824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00773599 > 4.45105 > 0.000112946 > 1 > ZINC00773599-315 $$$$ ZINC00773806 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.9661 1.1553 1.8043 C 0 0 0 0 0 0 0.9063 1.9598 1.0294 C 0 0 0 0 0 0 1.2940 3.4435 0.9624 C 0 0 0 0 0 0 0.6521 1.3974 -0.3830 C 0 0 0 0 0 0 0.2474 -0.0014 -0.3209 N 0 0 0 0 0 0 -0.8516 -0.5204 -0.8831 C 0 0 0 0 0 0 -1.6231 0.1324 -1.5787 O 0 0 0 0 0 0 -1.0754 -1.9766 -0.6267 C 0 0 0 0 0 0 -1.4657 -2.9650 -1.5760 C 0 0 0 0 0 0 -1.5068 -4.1547 -0.9877 N 0 0 0 0 0 0 -1.1898 -3.9529 0.3637 O 0 0 0 0 0 0 -0.9548 -2.6300 0.5688 C 0 0 0 0 0 0 -0.6265 -2.2049 1.9278 C 0 0 0 0 0 0 -1.1310 -0.9960 2.4577 C 0 0 0 0 0 0 -0.7989 -0.5899 3.7649 C 0 0 0 0 0 0 0.0363 -1.3961 4.5606 C 0 0 0 0 0 0 0.5316 -2.6104 4.0495 C 0 0 0 0 0 0 0.1974 -3.0126 2.7413 C 0 0 0 0 0 0 -1.7586 -2.8756 -3.0112 C 0 0 0 0 0 0 -2.7249 -1.9720 -3.5043 C 0 0 0 0 0 0 -2.9954 -1.8974 -4.8855 C 0 0 0 0 0 0 -2.3060 -2.7321 -5.7843 C 0 0 0 0 0 0 -1.3484 -3.6433 -5.3017 C 0 0 0 0 0 0 -1.0777 -3.7154 -3.9203 C 0 0 0 0 0 0 -2.5652 -2.6613 -7.1105 F 0 0 0 0 0 0 2.1401 1.5878 2.7901 H 0 0 0 0 0 0 1.6589 0.1220 1.9653 H 0 0 0 0 0 0 2.9203 1.1427 1.2766 H 0 0 0 0 0 0 -0.0298 1.8960 1.5873 H 0 0 0 0 0 0 0.5234 4.0297 0.4601 H 0 0 0 0 0 0 1.4230 3.8636 1.9604 H 0 0 0 0 0 0 2.2279 3.5876 0.4180 H 0 0 0 0 0 0 1.5562 1.4665 -0.9891 H 0 0 0 0 0 0 -0.1020 2.0037 -0.8897 H 0 0 0 0 0 0 0.8358 -0.6152 0.2200 H 0 0 0 0 0 0 -1.7803 -0.3721 1.8598 H 0 0 0 0 0 0 -1.1883 0.3385 4.1576 H 0 0 0 0 0 0 0.2899 -1.0876 5.5650 H 0 0 0 0 0 0 1.1653 -3.2362 4.6617 H 0 0 0 0 0 0 0.5790 -3.9482 2.3568 H 0 0 0 0 0 0 -3.2641 -1.3326 -2.8205 H 0 0 0 0 0 0 -3.7320 -1.2008 -5.2575 H 0 0 0 0 0 0 -0.8254 -4.2865 -5.9937 H 0 0 0 0 0 0 -0.3464 -4.4201 -3.5513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00773806 > 0.394979 > 0.00011554 > 1 > ZINC00773806-316 $$$$ ZINC00778479 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.0148 1.6127 0.8158 C 0 0 0 0 0 0 0.9019 2.4315 0.1949 C 0 0 0 0 0 0 0.0658 1.8618 -0.7869 C 0 0 0 0 0 0 -0.9726 2.6226 -1.3575 C 0 0 0 0 0 0 -1.1741 3.9566 -0.9527 C 0 0 0 0 0 0 -0.3343 4.5387 0.0219 C 0 0 0 0 0 0 0.6992 3.7683 0.5962 C 0 0 0 0 0 0 -0.5259 5.9240 0.4453 C 0 0 0 0 0 0 -0.5732 6.2697 1.7365 N 0 0 0 0 0 0 -0.7762 7.6289 1.7613 N 0 0 0 0 0 0 -0.8250 8.0036 0.4836 C 0 0 0 0 0 0 -0.6615 6.9850 -0.3826 N 0 0 0 0 0 0 -0.6308 7.0323 -1.8362 C 0 0 0 0 0 0 -1.0770 9.6620 -0.0637 S 0 0 0 0 0 0 -1.1999 10.4926 1.5601 C 0 0 0 0 0 0 -1.4254 12.0040 1.4957 C 0 0 0 0 0 0 -1.5011 12.6370 2.5451 O 0 0 0 0 0 0 -1.5277 12.5465 0.2716 N 0 0 0 0 0 0 -1.7345 13.8919 -0.1330 C 0 0 0 0 0 0 -1.8897 14.9886 0.7504 C 0 0 0 0 0 0 -2.0909 16.2861 0.2388 C 0 0 0 0 0 0 -2.1390 16.5003 -1.1521 C 0 0 0 0 0 0 -1.9855 15.4131 -2.0334 C 0 0 0 0 0 0 -1.7845 14.1166 -1.5241 C 0 0 0 0 0 0 -1.6375 13.0730 -2.3767 F 0 0 0 0 0 0 2.9349 1.7315 0.2432 H 0 0 0 0 0 0 2.2051 1.9296 1.8418 H 0 0 0 0 0 0 1.7559 0.5536 0.8354 H 0 0 0 0 0 0 0.2132 0.8384 -1.1015 H 0 0 0 0 0 0 -1.6177 2.1801 -2.1029 H 0 0 0 0 0 0 -1.9801 4.5302 -1.3861 H 0 0 0 0 0 0 1.3344 4.2124 1.3502 H 0 0 0 0 0 0 -1.6477 6.9861 -2.2257 H 0 0 0 0 0 0 -0.1611 7.9562 -2.1741 H 0 0 0 0 0 0 -0.0527 6.1973 -2.2322 H 0 0 0 0 0 0 -2.0199 10.0515 2.1279 H 0 0 0 0 0 0 -0.2859 10.3100 2.1264 H 0 0 0 0 0 0 -1.4401 11.8850 -0.4890 H 0 0 0 0 0 0 -1.8593 14.8650 1.8220 H 0 0 0 0 0 0 -2.2084 17.1179 0.9188 H 0 0 0 0 0 0 -2.2933 17.4962 -1.5420 H 0 0 0 0 0 0 -2.0212 15.5687 -3.1013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 M END > ZINC00778479 > -6.5928 > 0.000147681 > 1 > ZINC00778479-317 $$$$ ZINC00779150 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.6432 1.8536 1.5342 C 0 0 0 0 0 0 -5.8017 0.3631 1.1940 C 0 0 0 0 0 0 -5.9273 0.1219 -0.2390 N 0 0 0 0 0 0 -7.0257 -0.1973 -0.9629 C 0 0 0 0 0 0 -6.7536 -0.3959 -2.2566 N 0 0 0 0 0 0 -5.4020 -0.1944 -2.3973 N 0 0 0 0 0 0 -4.9574 0.1000 -1.1763 C 0 0 0 0 0 0 -3.2658 0.4222 -0.7844 S 0 0 0 0 0 0 -2.5304 0.1867 -2.4419 C 0 0 0 0 0 0 -1.0162 0.3896 -2.5072 C 0 0 0 0 0 0 -0.4242 0.1179 -3.5478 O 0 0 0 0 0 0 -0.4225 0.8540 -1.3936 N 0 0 0 0 0 0 0.9473 1.1423 -1.1396 C 0 0 0 0 0 0 1.3307 1.3005 0.2102 C 0 0 0 0 0 0 2.6654 1.6011 0.5453 C 0 0 0 0 0 0 3.6287 1.7539 -0.4696 C 0 0 0 0 0 0 3.2564 1.6094 -1.8184 C 0 0 0 0 0 0 1.9226 1.3078 -2.1548 C 0 0 0 0 0 0 4.1833 1.7667 -2.7922 F 0 0 0 0 0 0 -8.3768 -0.3498 -0.4309 C 0 0 0 0 0 0 -8.9985 0.6983 0.2820 C 0 0 0 0 0 0 -10.2998 0.5331 0.7963 C 0 0 0 0 0 0 -10.9876 -0.6794 0.5958 C 0 0 0 0 0 0 -10.3763 -1.7246 -0.1234 C 0 0 0 0 0 0 -9.0750 -1.5586 -0.6371 C 0 0 0 0 0 0 -4.7381 2.2712 1.0923 H 0 0 0 0 0 0 -6.4865 2.4434 1.1769 H 0 0 0 0 0 0 -5.5752 1.9973 2.6130 H 0 0 0 0 0 0 -6.6716 -0.0502 1.7050 H 0 0 0 0 0 0 -4.9428 -0.1986 1.5634 H 0 0 0 0 0 0 -2.9948 0.8795 -3.1447 H 0 0 0 0 0 0 -2.7540 -0.8213 -2.7935 H 0 0 0 0 0 0 -1.0587 0.9634 -0.6170 H 0 0 0 0 0 0 0.6051 1.1866 1.0030 H 0 0 0 0 0 0 2.9515 1.7150 1.5807 H 0 0 0 0 0 0 4.6538 1.9852 -0.2203 H 0 0 0 0 0 0 1.6763 1.2164 -3.2015 H 0 0 0 0 0 0 -8.4833 1.6355 0.4259 H 0 0 0 0 0 0 -10.7735 1.3386 1.3391 H 0 0 0 0 0 0 -11.9873 -0.8055 0.9867 H 0 0 0 0 0 0 -10.9063 -2.6523 -0.2855 H 0 0 0 0 0 0 -8.6086 -2.3586 -1.1951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00779150 > 11.468 > 0.000124711 > 1 > ZINC00779150-318 $$$$ ZINC00779162 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -12.7038 0.3751 1.2523 C 0 0 0 0 0 0 -11.2592 0.5647 0.8378 C 0 0 0 0 0 0 -10.4657 1.5476 1.4636 C 0 0 0 0 0 0 -9.1226 1.7230 1.0766 C 0 0 0 0 0 0 -8.5604 0.9136 0.0652 C 0 0 0 0 0 0 -9.3602 -0.0647 -0.5625 C 0 0 0 0 0 0 -10.7033 -0.2412 -0.1766 C 0 0 0 0 0 0 -7.1667 1.0804 -0.3404 C 0 0 0 0 0 0 -6.8105 1.1794 -1.6256 N 0 0 0 0 0 0 -5.4453 1.3388 -1.6330 N 0 0 0 0 0 0 -5.0781 1.3119 -0.3528 C 0 0 0 0 0 0 -6.1076 1.1408 0.4990 N 0 0 0 0 0 0 -6.0724 1.0377 1.9495 C 0 0 0 0 0 0 -3.4152 1.4845 0.2138 S 0 0 0 0 0 0 -2.5596 1.5174 -1.4019 C 0 0 0 0 0 0 -1.0374 1.6349 -1.3190 C 0 0 0 0 0 0 -0.3714 1.4685 -2.3368 O 0 0 0 0 0 0 -0.5205 1.9116 -0.1088 N 0 0 0 0 0 0 0.8349 2.0811 0.2888 C 0 0 0 0 0 0 1.1102 2.0269 1.6727 C 0 0 0 0 0 0 2.4245 2.1996 2.1489 C 0 0 0 0 0 0 3.4760 2.4362 1.2434 C 0 0 0 0 0 0 3.2122 2.5033 -0.1366 C 0 0 0 0 0 0 1.8988 2.3297 -0.6143 C 0 0 0 0 0 0 4.2242 2.7407 -1.0037 F 0 0 0 0 0 0 -13.3083 0.0339 0.4112 H 0 0 0 0 0 0 -12.7731 -0.3664 2.0484 H 0 0 0 0 0 0 -13.1322 1.3101 1.6146 H 0 0 0 0 0 0 -10.8848 2.1736 2.2384 H 0 0 0 0 0 0 -8.5264 2.4875 1.5525 H 0 0 0 0 0 0 -8.9393 -0.6800 -1.3453 H 0 0 0 0 0 0 -11.3034 -0.9952 -0.6659 H 0 0 0 0 0 0 -6.0909 2.0353 2.3881 H 0 0 0 0 0 0 -6.9279 0.4671 2.3113 H 0 0 0 0 0 0 -5.1662 0.5233 2.2696 H 0 0 0 0 0 0 -2.9319 2.3560 -1.9915 H 0 0 0 0 0 0 -2.8016 0.6080 -1.9534 H 0 0 0 0 0 0 -1.2145 1.9512 0.6236 H 0 0 0 0 0 0 0.3159 1.8460 2.3828 H 0 0 0 0 0 0 2.6274 2.1512 3.2088 H 0 0 0 0 0 0 4.4861 2.5704 1.6014 H 0 0 0 0 0 0 1.7372 2.3999 -1.6789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 M END > ZINC00779162 > 0.490547 > 0.000179997 > 1 > ZINC00779162-319 $$$$ ZINC00779328 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.1801 3.0608 1.2387 C 0 0 0 0 0 0 4.5383 2.4892 -0.0516 N 0 0 0 0 0 0 5.7593 2.3904 -0.6300 C 0 0 0 0 0 0 5.7131 1.8022 -1.8303 N 0 0 0 0 0 0 4.3942 1.4959 -2.0575 N 0 0 0 0 0 0 3.7390 1.9227 -0.9789 C 0 0 0 0 0 0 1.9940 1.7655 -0.7583 S 0 0 0 0 0 0 1.5407 1.1567 -2.4219 C 0 0 0 0 0 0 0.0427 0.9364 -2.6316 C 0 0 0 0 0 0 -0.3895 0.8134 -3.7748 O 0 0 0 0 0 0 -0.7146 0.8936 -1.5227 N 0 0 0 0 0 0 -2.1226 0.7358 -1.3841 C 0 0 0 0 0 0 -2.8943 0.0485 -2.3522 C 0 0 0 0 0 0 -4.2786 -0.1247 -2.1762 C 0 0 0 0 0 0 -4.9109 0.3766 -1.0259 C 0 0 0 0 0 0 -4.1590 1.0529 -0.0454 C 0 0 0 0 0 0 -2.7601 1.2369 -0.2161 C 0 0 0 0 0 0 -2.0381 1.9275 0.7897 C 0 0 0 0 0 0 -2.6920 2.4161 1.9373 C 0 0 0 0 0 0 -4.0760 2.2244 2.0968 C 0 0 0 0 0 0 -4.8079 1.5449 1.1062 C 0 0 0 0 0 0 7.0297 2.8521 -0.0658 C 0 0 0 0 0 0 8.3087 2.8105 -0.5514 C 0 0 0 0 0 0 9.1426 3.4092 0.4338 C 0 0 0 0 0 0 8.3123 3.7750 1.4541 C 0 0 0 0 0 0 7.0239 3.4430 1.1657 O 0 0 0 0 0 0 4.6992 2.5241 2.0330 H 0 0 0 0 0 0 4.4706 4.1112 1.2664 H 0 0 0 0 0 0 3.1088 2.9956 1.4222 H 0 0 0 0 0 0 2.0522 0.2134 -2.6158 H 0 0 0 0 0 0 1.8897 1.8692 -3.1705 H 0 0 0 0 0 0 -0.2057 1.0895 -0.6744 H 0 0 0 0 0 0 -2.4389 -0.3649 -3.2399 H 0 0 0 0 0 0 -4.8539 -0.6480 -2.9259 H 0 0 0 0 0 0 -5.9747 0.2366 -0.8999 H 0 0 0 0 0 0 -0.9776 2.1037 0.7002 H 0 0 0 0 0 0 -2.1307 2.9425 2.6957 H 0 0 0 0 0 0 -4.5776 2.6005 2.9768 H 0 0 0 0 0 0 -5.8713 1.4038 1.2346 H 0 0 0 0 0 0 8.5976 2.3949 -1.5064 H 0 0 0 0 0 0 10.2131 3.5534 0.3995 H 0 0 0 0 0 0 8.4644 4.2572 2.4096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC00779328 > 2.45915 > 0.000139306 > 1 > ZINC00779328-320 $$$$ ZINC00780403 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -11.7382 -2.4876 0.5100 C 0 0 0 0 0 0 -11.6130 -2.0427 1.8400 C 0 0 0 0 0 0 -10.6221 -1.0996 2.1772 C 0 0 0 0 0 0 -9.7393 -0.6076 1.1914 C 0 0 0 0 0 0 -9.8887 -1.0389 -0.1474 C 0 0 0 0 0 0 -10.8794 -1.9822 -0.4849 C 0 0 0 0 0 0 -8.7072 0.4216 1.5638 C 0 0 0 0 0 0 -9.0826 1.4407 2.1433 O 0 0 0 0 0 0 -7.4081 0.1990 1.2299 N 0 0 0 0 0 0 -6.8474 -1.0999 0.8092 C 0 0 0 0 0 0 -5.7173 -1.5535 1.7528 C 0 0 0 0 0 0 -4.6246 -0.4795 1.9040 C 0 0 0 0 0 0 -5.2736 0.8482 2.3321 C 0 0 0 0 0 0 -6.3949 1.2608 1.3626 C 0 0 0 0 0 0 -3.5542 -0.9179 2.9137 C 0 0 0 0 0 0 -3.8865 -1.1979 4.0632 O 0 0 0 0 0 0 -2.2914 -0.9541 2.4570 N 0 0 0 0 0 0 -1.0977 -1.3069 3.1495 C 0 0 0 0 0 0 -1.1070 -2.2360 4.2183 C 0 0 0 0 0 0 0.0878 -2.6024 4.8626 C 0 0 0 0 0 0 1.3116 -2.0554 4.4416 C 0 0 0 0 0 0 1.3441 -1.1390 3.3724 C 0 0 0 0 0 0 0.1412 -0.7582 2.7182 C 0 0 0 0 0 0 0.2141 0.1725 1.6513 C 0 0 0 0 0 0 1.4530 0.7034 1.2430 C 0 0 0 0 0 0 2.6369 0.3149 1.8949 C 0 0 0 0 0 0 2.5817 -0.6037 2.9588 C 0 0 0 0 0 0 -12.5009 -3.2081 0.2514 H 0 0 0 0 0 0 -12.2807 -2.4189 2.6017 H 0 0 0 0 0 0 -10.5366 -0.7496 3.1968 H 0 0 0 0 0 0 -9.2435 -0.6440 -0.9191 H 0 0 0 0 0 0 -10.9860 -2.3128 -1.5080 H 0 0 0 0 0 0 -6.4706 -1.0007 -0.2093 H 0 0 0 0 0 0 -7.5855 -1.9004 0.7821 H 0 0 0 0 0 0 -5.2802 -2.4830 1.3853 H 0 0 0 0 0 0 -6.1440 -1.7875 2.7305 H 0 0 0 0 0 0 -4.1540 -0.3338 0.9307 H 0 0 0 0 0 0 -5.6849 0.7565 3.3397 H 0 0 0 0 0 0 -4.5209 1.6361 2.3830 H 0 0 0 0 0 0 -5.9778 1.4590 0.3749 H 0 0 0 0 0 0 -6.8208 2.2100 1.6932 H 0 0 0 0 0 0 -2.1585 -0.6205 1.5178 H 0 0 0 0 0 0 -2.0273 -2.6892 4.5563 H 0 0 0 0 0 0 0.0629 -3.3087 5.6796 H 0 0 0 0 0 0 2.2241 -2.3449 4.9425 H 0 0 0 0 0 0 -0.6714 0.5053 1.1339 H 0 0 0 0 0 0 1.4954 1.4140 0.4302 H 0 0 0 0 0 0 3.5871 0.7237 1.5827 H 0 0 0 0 0 0 3.4951 -0.8945 3.4571 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC00780403 > 41.9101 > 5.9463e-05 > 1 > ZINC00780403-321 $$$$ ZINC00780466 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.6402 0.3175 1.9168 C 0 0 0 0 0 0 1.4599 0.7046 1.2577 C 0 0 0 0 0 0 0.2190 0.1731 1.6592 C 0 0 0 0 0 0 0.1406 -0.7566 2.7264 C 0 0 0 0 0 0 1.3399 -1.1360 3.3880 C 0 0 0 0 0 0 2.5795 -0.6001 2.9811 C 0 0 0 0 0 0 1.3020 -2.0515 4.4577 C 0 0 0 0 0 0 0.0762 -2.5992 4.8722 C 0 0 0 0 0 0 -1.1152 -2.2342 4.2206 C 0 0 0 0 0 0 -1.1003 -1.3060 3.1511 C 0 0 0 0 0 0 -2.2903 -0.9546 2.4514 N 0 0 0 0 0 0 -3.5556 -0.9191 2.9009 C 0 0 0 0 0 0 -3.8943 -1.1975 4.0489 O 0 0 0 0 0 0 -4.6212 -0.4826 1.8853 C 0 0 0 0 0 0 -5.2682 0.8487 2.3061 C 0 0 0 0 0 0 -6.3893 1.2580 1.3349 C 0 0 0 0 0 0 -7.4038 0.1967 1.2106 N 0 0 0 0 0 0 -6.8443 -1.1024 0.7896 C 0 0 0 0 0 0 -5.7153 -1.5557 1.7346 C 0 0 0 0 0 0 -8.6989 0.4184 1.5593 C 0 0 0 0 0 0 -9.0706 1.4384 2.1386 O 0 0 0 0 0 0 -9.7352 -0.6133 1.2036 C 0 0 0 0 0 0 -9.9012 -1.0506 -0.1316 C 0 0 0 0 0 0 -10.8987 -1.9931 -0.4527 C 0 0 0 0 0 0 -11.7482 -2.4915 0.5533 C 0 0 0 0 0 0 -11.6056 -2.0416 1.8795 C 0 0 0 0 0 0 -10.6083 -1.0993 2.2015 C 0 0 0 0 0 0 -12.9674 -3.6453 0.1585 Cl 0 0 0 0 0 0 3.5920 0.7267 1.6097 H 0 0 0 0 0 0 1.5065 1.4146 0.4445 H 0 0 0 0 0 0 -0.6637 0.5049 1.1364 H 0 0 0 0 0 0 3.4903 -0.8899 3.4849 H 0 0 0 0 0 0 2.2117 -2.3400 4.9641 H 0 0 0 0 0 0 0.0472 -3.3048 5.6896 H 0 0 0 0 0 0 -2.0370 -2.6878 4.5538 H 0 0 0 0 0 0 -2.1517 -0.6218 1.5127 H 0 0 0 0 0 0 -4.1467 -0.3419 0.9131 H 0 0 0 0 0 0 -5.6791 0.7635 3.3144 H 0 0 0 0 0 0 -4.5140 1.6356 2.3523 H 0 0 0 0 0 0 -5.9723 1.4494 0.3457 H 0 0 0 0 0 0 -6.8135 2.2100 1.6598 H 0 0 0 0 0 0 -6.4656 -1.0030 -0.2282 H 0 0 0 0 0 0 -7.5823 -1.9028 0.7608 H 0 0 0 0 0 0 -5.2785 -2.4860 1.3687 H 0 0 0 0 0 0 -6.1428 -1.7882 2.7124 H 0 0 0 0 0 0 -9.2647 -0.6614 -0.9133 H 0 0 0 0 0 0 -11.0195 -2.3306 -1.4717 H 0 0 0 0 0 0 -12.2662 -2.4152 2.6483 H 0 0 0 0 0 0 -10.5114 -0.7455 3.2187 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC00780466 > 40.7371 > 7.33528e-05 > 1 > ZINC00780466-322 $$$$ ZINC00780474 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.6165 0.0186 2.3067 C 0 0 0 0 0 0 1.4809 0.4226 1.5824 C 0 0 0 0 0 0 0.2040 -0.0426 1.9522 C 0 0 0 0 0 0 0.0443 -0.9220 3.0526 C 0 0 0 0 0 0 1.1991 -1.3189 3.7798 C 0 0 0 0 0 0 2.4751 -0.8495 3.4044 C 0 0 0 0 0 0 1.0802 -2.1854 4.8838 C 0 0 0 0 0 0 -0.1828 -2.6667 5.2678 C 0 0 0 0 0 0 -1.3307 -2.2841 4.5515 C 0 0 0 0 0 0 -1.2343 -1.4040 3.4462 C 0 0 0 0 0 0 -2.3792 -1.0369 2.6823 N 0 0 0 0 0 0 -3.6602 -0.9354 3.0743 C 0 0 0 0 0 0 -4.0566 -1.1519 4.2170 O 0 0 0 0 0 0 -4.6629 -0.5018 1.9954 C 0 0 0 0 0 0 -5.3045 0.8501 2.3493 C 0 0 0 0 0 0 -6.3491 1.2737 1.3010 C 0 0 0 0 0 0 -7.3738 0.2326 1.1054 N 0 0 0 0 0 0 -6.8217 -1.0985 0.7825 C 0 0 0 0 0 0 -5.7723 -1.5520 1.8143 C 0 0 0 0 0 0 -8.6929 0.5572 1.0512 C 0 0 0 0 0 0 -9.0950 1.7212 1.0318 O 0 0 0 0 0 0 -9.7094 -0.5479 0.9758 C 0 0 0 0 0 0 -10.5170 -0.6480 -0.1790 C 0 0 0 0 0 0 -11.4866 -1.6631 -0.2912 C 0 0 0 0 0 0 -11.6663 -2.5799 0.7608 C 0 0 0 0 0 0 -10.8851 -2.4713 1.9269 C 0 0 0 0 0 0 -9.9143 -1.4566 2.0466 C 0 0 0 0 0 0 -9.0232 -1.3525 3.5257 Cl 0 0 0 0 0 0 3.5959 0.3770 2.0239 H 0 0 0 0 0 0 1.5894 1.0947 0.7434 H 0 0 0 0 0 0 -0.6424 0.3004 1.3790 H 0 0 0 0 0 0 3.3519 -1.1525 3.9582 H 0 0 0 0 0 0 1.9559 -2.4869 5.4401 H 0 0 0 0 0 0 -0.2742 -3.3348 6.1117 H 0 0 0 0 0 0 -2.2832 -2.6867 4.8635 H 0 0 0 0 0 0 -2.1893 -0.7493 1.7378 H 0 0 0 0 0 0 -4.1359 -0.3942 1.0464 H 0 0 0 0 0 0 -5.7844 0.7880 3.3285 H 0 0 0 0 0 0 -4.5368 1.6202 2.4373 H 0 0 0 0 0 0 -5.8662 1.4684 0.3429 H 0 0 0 0 0 0 -6.7816 2.2247 1.6179 H 0 0 0 0 0 0 -6.3591 -1.0349 -0.2031 H 0 0 0 0 0 0 -7.5792 -1.8759 0.6937 H 0 0 0 0 0 0 -5.3392 -2.5043 1.5056 H 0 0 0 0 0 0 -6.2622 -1.7414 2.7711 H 0 0 0 0 0 0 -10.3891 0.0615 -0.9847 H 0 0 0 0 0 0 -12.0959 -1.7338 -1.1813 H 0 0 0 0 0 0 -12.4120 -3.3576 0.6804 H 0 0 0 0 0 0 -11.0371 -3.1635 2.7423 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 M END > ZINC00780474 > 41.3964 > 9.19127e-05 > 1 > ZINC00780474-323 $$$$ ZINC00780491 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.6406 0.3164 1.9225 C 0 0 0 0 0 0 1.4605 0.7047 1.2636 C 0 0 0 0 0 0 0.2194 0.1728 1.6639 C 0 0 0 0 0 0 0.1405 -0.7587 2.7296 C 0 0 0 0 0 0 1.3396 -1.1393 3.3909 C 0 0 0 0 0 0 2.5794 -0.6030 2.9852 C 0 0 0 0 0 0 1.3011 -2.0566 4.4591 C 0 0 0 0 0 0 0.0751 -2.6046 4.8723 C 0 0 0 0 0 0 -1.1160 -2.2384 4.2210 C 0 0 0 0 0 0 -1.1006 -1.3085 3.1530 C 0 0 0 0 0 0 -2.2903 -0.9558 2.4534 N 0 0 0 0 0 0 -3.5558 -0.9208 2.9027 C 0 0 0 0 0 0 -3.8949 -1.2010 4.0501 O 0 0 0 0 0 0 -4.6210 -0.4824 1.8874 C 0 0 0 0 0 0 -5.2681 0.8481 2.3103 C 0 0 0 0 0 0 -6.3888 1.2592 1.3394 C 0 0 0 0 0 0 -7.4033 0.1981 1.2126 N 0 0 0 0 0 0 -6.8436 -1.1003 0.7897 C 0 0 0 0 0 0 -5.7150 -1.5552 1.7344 C 0 0 0 0 0 0 -8.6986 0.4194 1.5607 C 0 0 0 0 0 0 -9.0705 1.4383 2.1418 O 0 0 0 0 0 0 -9.7351 -0.6112 1.2019 C 0 0 0 0 0 0 -9.8997 -1.0464 -0.1343 C 0 0 0 0 0 0 -10.8978 -1.9876 -0.4580 C 0 0 0 0 0 0 -11.7490 -2.4865 0.5457 C 0 0 0 0 0 0 -11.6080 -2.0391 1.8725 C 0 0 0 0 0 0 -10.6102 -1.0981 2.1978 C 0 0 0 0 0 0 -12.7061 -3.3905 0.2331 F 0 0 0 0 0 0 3.5925 0.7259 1.6163 H 0 0 0 0 0 0 1.5075 1.4160 0.4516 H 0 0 0 0 0 0 -0.6631 0.5056 1.1413 H 0 0 0 0 0 0 3.4900 -0.8937 3.4889 H 0 0 0 0 0 0 2.2107 -2.3460 4.9654 H 0 0 0 0 0 0 0.0457 -3.3116 5.6886 H 0 0 0 0 0 0 -2.0380 -2.6924 4.5531 H 0 0 0 0 0 0 -2.1514 -0.6215 1.5154 H 0 0 0 0 0 0 -4.1461 -0.3400 0.9156 H 0 0 0 0 0 0 -5.6795 0.7610 3.3183 H 0 0 0 0 0 0 -4.5140 1.6349 2.3583 H 0 0 0 0 0 0 -5.9714 1.4524 0.3507 H 0 0 0 0 0 0 -6.8131 2.2106 1.6658 H 0 0 0 0 0 0 -6.4645 -0.9992 -0.2278 H 0 0 0 0 0 0 -7.5817 -1.9005 0.7593 H 0 0 0 0 0 0 -5.2781 -2.4849 1.3671 H 0 0 0 0 0 0 -6.1429 -1.7894 2.7115 H 0 0 0 0 0 0 -9.2620 -0.6568 -0.9148 H 0 0 0 0 0 0 -11.0200 -2.3252 -1.4765 H 0 0 0 0 0 0 -12.2714 -2.4150 2.6373 H 0 0 0 0 0 0 -10.5148 -0.7462 3.2157 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC00780491 > 40.5475 > 7.0943e-05 > 1 > ZINC00780491-324 $$$$ ZINC00780614 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -6.4158 3.1885 -0.1319 C 0 0 0 0 0 0 -5.9768 4.5903 -0.0151 N 0 0 0 0 0 0 -4.5768 4.8559 -0.0394 C 0 0 0 0 0 0 -4.1564 6.2102 -0.0448 C 0 0 0 0 0 0 -2.7579 6.5193 -0.0329 C 0 0 0 0 0 0 -1.8807 5.4174 -0.0535 C 0 0 0 0 0 0 -2.3931 4.1291 -0.0458 C 0 0 0 0 0 0 -3.6959 3.8224 -0.0352 N 0 0 0 0 0 0 -1.2989 3.1732 -0.0029 C 0 0 0 0 0 0 -1.3006 1.7680 0.0204 C 0 0 0 0 0 0 -0.0577 1.0976 0.0652 C 0 0 0 0 0 0 1.1541 1.8296 0.0862 C 0 0 0 0 0 0 1.1423 3.2426 0.0625 C 0 0 0 0 0 0 -0.1025 3.8977 0.0185 C 0 0 0 0 0 0 -0.3569 5.3978 -0.0151 C 0 0 1 0 0 0 -0.0009 5.8599 0.9072 H 0 0 0 0 0 0 0.2342 6.0111 -1.1388 O 0 0 0 0 0 0 -2.1933 7.8833 0.0229 C 0 0 0 0 0 0 -1.7542 8.5071 -1.1650 C 0 0 0 0 0 0 -1.2158 9.8082 -1.1433 C 0 0 0 0 0 0 -1.1109 10.5035 0.0753 C 0 0 0 0 0 0 -1.5417 9.8924 1.2677 C 0 0 0 0 0 0 -2.0787 8.5899 1.2447 C 0 0 0 0 0 0 -2.5862 7.8700 2.7325 Cl 0 0 0 0 0 0 -5.2291 7.2675 -0.0568 C 0 0 0 0 0 0 -4.9443 8.4491 -0.2610 O 0 0 0 0 0 0 -6.5001 6.8618 0.1895 N 0 0 0 0 0 0 -6.9030 5.5592 0.2200 C 0 0 0 0 0 0 -8.0846 5.2666 0.4351 O 0 0 0 0 0 0 -7.5408 7.8976 0.3659 C 0 0 0 0 0 0 -6.2950 2.6814 0.8256 H 0 0 0 0 0 0 -7.4562 3.0807 -0.4422 H 0 0 0 0 0 0 -5.8249 2.6514 -0.8746 H 0 0 0 0 0 0 -2.2349 1.2254 0.0037 H 0 0 0 0 0 0 -0.0335 0.0174 0.0831 H 0 0 0 0 0 0 2.0962 1.3012 0.1199 H 0 0 0 0 0 0 2.0658 3.8020 0.0791 H 0 0 0 0 0 0 1.1674 5.8714 -1.0946 H 0 0 0 0 0 0 -1.8278 7.9724 -2.1009 H 0 0 0 0 0 0 -0.8858 10.2705 -2.0627 H 0 0 0 0 0 0 -0.7024 11.5036 0.0956 H 0 0 0 0 0 0 -1.4636 10.4232 2.2050 H 0 0 0 0 0 0 -8.2407 7.6378 1.1622 H 0 0 0 0 0 0 -7.1478 8.8793 0.6351 H 0 0 0 0 0 0 -8.1118 8.0122 -0.5562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 43 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC00780614 > 15_R_17_6_14_16 > 5.61256 > 6.17272e-05 > 1 > 15_R_17_6_14_16 > 15_R_17_6_14_16 > ZINC00780614-325 $$$$ ZINC00780615 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 4.9262 0.3212 -0.2300 C 0 0 0 0 0 0 3.7155 -0.5097 -0.1097 N 0 0 0 0 0 0 2.4508 0.1477 -0.1040 C 0 0 0 0 0 0 1.2848 -0.6590 -0.1021 C 0 0 0 0 0 0 -0.0056 -0.0430 -0.0335 C 0 0 0 0 0 0 -0.0168 1.3648 -0.0110 C 0 0 0 0 0 0 1.1794 2.0651 -0.0430 C 0 0 0 0 0 0 2.3944 1.5048 -0.0911 N 0 0 0 0 0 0 0.9039 3.4923 -0.0140 C 0 0 0 0 0 0 1.7686 4.6000 -0.0298 C 0 0 0 0 0 0 1.2010 5.8932 0.0111 C 0 0 0 0 0 0 -0.2038 6.0609 0.0669 C 0 0 0 0 0 0 -1.0630 4.9388 0.0826 C 0 0 0 0 0 0 -0.4845 3.6566 0.0407 C 0 0 0 0 0 0 -1.2059 2.3165 0.0454 C 0 0 2 0 0 0 -1.8084 2.2164 -0.8586 H 0 0 0 0 0 0 -2.0052 2.1361 1.1921 O 0 0 0 0 0 0 -1.2932 -0.7651 0.0096 C 0 0 0 0 0 0 -2.0873 -0.8368 -1.1563 C 0 0 0 0 0 0 -3.3258 -1.5073 -1.1479 C 0 0 0 0 0 0 -3.7859 -2.1150 0.0347 C 0 0 0 0 0 0 -3.0044 -2.0509 1.2036 C 0 0 0 0 0 0 -1.7650 -1.3809 1.1952 C 0 0 0 0 0 0 -0.8351 -1.3322 2.6525 Cl 0 0 0 0 0 0 1.4771 -2.1501 -0.1746 C 0 0 0 0 0 0 0.5284 -2.8940 -0.4322 O 0 0 0 0 0 0 2.7249 -2.6218 0.0698 N 0 0 0 0 0 0 3.8461 -1.8461 0.1147 C 0 0 0 0 0 0 4.9561 -2.3476 0.3250 O 0 0 0 0 0 0 2.8992 -4.0826 0.2148 C 0 0 0 0 0 0 5.1586 0.7782 0.7322 H 0 0 0 0 0 0 5.8048 -0.2347 -0.5610 H 0 0 0 0 0 0 4.7850 1.1209 -0.9577 H 0 0 0 0 0 0 2.8386 4.4537 -0.0692 H 0 0 0 0 0 0 1.8458 6.7603 0.0020 H 0 0 0 0 0 0 -0.6214 7.0571 0.0994 H 0 0 0 0 0 0 -2.1345 5.0654 0.1250 H 0 0 0 0 0 0 -2.6400 2.8345 1.2269 H 0 0 0 0 0 0 -1.7353 -0.3774 -2.0680 H 0 0 0 0 0 0 -3.9199 -1.5596 -2.0491 H 0 0 0 0 0 0 -4.7337 -2.6335 0.0461 H 0 0 0 0 0 0 -3.3520 -2.5186 2.1128 H 0 0 0 0 0 0 3.6239 -4.3314 0.9921 H 0 0 0 0 0 0 1.9838 -4.6076 0.4933 H 0 0 0 0 0 0 3.2544 -4.5106 -0.7232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 43 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC00780615 > 15_S_17_6_14_16 > 6.39405 > 7.1248e-05 > 1 > 15_S_17_6_14_16 > 15_S_17_6_14_16 > ZINC00780615-326 $$$$ ZINC00780616 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -6.4039 3.1846 0.3423 C 0 0 0 0 0 0 -5.9741 4.5893 0.2255 N 0 0 0 0 0 0 -4.5753 4.8569 0.1714 C 0 0 0 0 0 0 -4.1566 6.2122 0.1711 C 0 0 0 0 0 0 -2.7620 6.5205 0.0835 C 0 0 0 0 0 0 -1.8863 5.4229 0.0025 C 0 0 0 0 0 0 -2.3941 4.1334 0.0329 C 0 0 0 0 0 0 -3.6939 3.8248 0.1166 N 0 0 0 0 0 0 -1.2973 3.1812 -0.0232 C 0 0 0 0 0 0 -1.2931 1.7758 -0.0152 C 0 0 0 0 0 0 -0.0488 1.1096 -0.0797 C 0 0 0 0 0 0 1.1586 1.8459 -0.1505 C 0 0 0 0 0 0 1.1410 3.2590 -0.1582 C 0 0 0 0 0 0 -0.1049 3.9100 -0.0928 C 0 0 0 0 0 0 -0.3649 5.4098 -0.0893 C 0 0 1 0 0 0 0.0684 5.8643 0.8030 H 0 0 0 0 0 0 0.1230 6.0385 -1.2533 O 0 0 0 0 0 0 -2.1920 7.8781 0.0772 C 0 0 0 0 0 0 -2.0182 8.5798 -1.1348 C 0 0 0 0 0 0 -1.4678 9.8768 -1.1401 C 0 0 0 0 0 0 -1.0837 10.4807 0.0726 C 0 0 0 0 0 0 -1.2490 9.7860 1.2849 C 0 0 0 0 0 0 -1.7988 8.4910 1.2855 C 0 0 0 0 0 0 -0.8721 10.3604 2.4511 F 0 0 0 0 0 0 -5.2272 7.2672 0.2702 C 0 0 0 0 0 0 -4.9321 8.4450 0.4800 O 0 0 0 0 0 0 -6.5106 6.8633 0.0951 N 0 0 0 0 0 0 -6.9135 5.5606 0.0632 C 0 0 0 0 0 0 -8.1053 5.2701 -0.0881 O 0 0 0 0 0 0 -7.5627 7.8988 0.0047 C 0 0 0 0 0 0 -5.7770 2.6388 1.0482 H 0 0 0 0 0 0 -7.4283 3.0677 0.6994 H 0 0 0 0 0 0 -6.3269 2.6918 -0.6271 H 0 0 0 0 0 0 -2.2240 1.2297 0.0379 H 0 0 0 0 0 0 -0.0200 0.0294 -0.0761 H 0 0 0 0 0 0 2.1018 1.3206 -0.2005 H 0 0 0 0 0 0 2.0612 3.8216 -0.2124 H 0 0 0 0 0 0 1.0587 5.9133 -1.2879 H 0 0 0 0 0 0 -2.3037 8.1122 -2.0663 H 0 0 0 0 0 0 -1.3395 10.4058 -2.0730 H 0 0 0 0 0 0 -0.6617 11.4747 0.0776 H 0 0 0 0 0 0 -1.9268 7.9693 2.2216 H 0 0 0 0 0 0 -8.3011 7.6590 -0.7625 H 0 0 0 0 0 0 -8.0866 7.9813 0.9577 H 0 0 0 0 0 0 -7.1892 8.8913 -0.2525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 43 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC00780616 > 15_R_17_6_14_16 > -6.71648 > 7.62099e-05 > 1 > 15_R_17_6_14_16 > 15_R_17_6_14_16 > ZINC00780616-327 $$$$ ZINC00780617 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 5.7644 -2.0102 1.9974 C 0 0 0 0 0 0 4.5170 -1.2351 2.1196 N 0 0 0 0 0 0 4.1145 -0.4388 1.0082 C 0 0 0 0 0 0 2.8596 0.2186 1.0803 C 0 0 0 0 0 0 2.4367 1.0537 -0.0021 C 0 0 0 0 0 0 3.3251 1.1632 -1.0868 C 0 0 0 0 0 0 4.5204 0.4616 -1.0714 C 0 0 0 0 0 0 4.9314 -0.3276 -0.0714 N 0 0 0 0 0 0 5.2397 0.7062 -2.3107 C 0 0 0 0 0 0 6.4784 0.2265 -2.7697 C 0 0 0 0 0 0 6.9288 0.6452 -4.0417 C 0 0 0 0 0 0 6.1469 1.5259 -4.8277 C 0 0 0 0 0 0 4.9030 2.0016 -4.3548 C 0 0 0 0 0 0 4.4657 1.5760 -3.0867 C 0 0 0 0 0 0 3.1729 1.9569 -2.3790 C 0 0 2 0 0 0 2.3135 1.5925 -2.9440 H 0 0 0 0 0 0 3.0718 3.3463 -2.1629 O 0 0 0 0 0 0 1.1619 1.7882 -0.0598 C 0 0 0 0 0 0 0.0163 1.1937 -0.6317 C 0 0 0 0 0 0 -1.2026 1.8980 -0.6912 C 0 0 0 0 0 0 -1.2810 3.2082 -0.1811 C 0 0 0 0 0 0 -0.1424 3.8103 0.3854 C 0 0 0 0 0 0 1.0720 3.1027 0.4441 C 0 0 0 0 0 0 -0.2163 5.0718 0.8707 F 0 0 0 0 0 0 2.0293 -0.0088 2.3163 C 0 0 0 0 0 0 0.8541 0.3585 2.3611 O 0 0 0 0 0 0 2.6397 -0.6094 3.3688 N 0 0 0 0 0 0 3.8593 -1.2173 3.3110 C 0 0 0 0 0 0 4.3451 -1.7582 4.3106 O 0 0 0 0 0 0 1.9088 -0.6792 4.6525 C 0 0 0 0 0 0 6.6236 -1.3528 2.1324 H 0 0 0 0 0 0 5.8467 -2.8249 2.7185 H 0 0 0 0 0 0 5.8455 -2.4725 1.0131 H 0 0 0 0 0 0 7.0632 -0.4436 -2.1559 H 0 0 0 0 0 0 7.8788 0.2911 -4.4156 H 0 0 0 0 0 0 6.5070 1.8378 -5.7978 H 0 0 0 0 0 0 4.3061 2.6739 -4.9530 H 0 0 0 0 0 0 3.0797 3.7803 -3.0020 H 0 0 0 0 0 0 0.0727 0.1855 -1.0158 H 0 0 0 0 0 0 -2.0773 1.4329 -1.1216 H 0 0 0 0 0 0 -2.2115 3.7549 -0.2199 H 0 0 0 0 0 0 1.9439 3.5754 0.8705 H 0 0 0 0 0 0 1.4723 -1.6706 4.7791 H 0 0 0 0 0 0 2.5664 -0.4928 5.5035 H 0 0 0 0 0 0 1.1024 0.0502 4.7446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 43 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC00780617 > 15_S_17_6_14_16 > -6.61656 > 3.73415e-05 > 1 > 15_S_17_6_14_16 > 15_S_17_6_14_16 > ZINC00780617-328 $$$$ ZINC00780618 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -6.4159 3.1896 -0.1102 C 0 0 0 0 0 0 -5.9753 4.5915 -0.0024 N 0 0 0 0 0 0 -4.5752 4.8564 -0.0343 C 0 0 0 0 0 0 -4.1547 6.2106 -0.0476 C 0 0 0 0 0 0 -2.7562 6.5204 -0.0390 C 0 0 0 0 0 0 -1.8790 5.4178 -0.0613 C 0 0 0 0 0 0 -2.3919 4.1295 -0.0471 C 0 0 0 0 0 0 -3.6946 3.8228 -0.0291 N 0 0 0 0 0 0 -1.2981 3.1731 -0.0045 C 0 0 0 0 0 0 -1.3006 1.7679 0.0242 C 0 0 0 0 0 0 -0.0581 1.0969 0.0673 C 0 0 0 0 0 0 1.1543 1.8281 0.0813 C 0 0 0 0 0 0 1.1433 3.2411 0.0522 C 0 0 0 0 0 0 -0.1012 3.8968 0.0100 C 0 0 0 0 0 0 -0.3548 5.3970 -0.0292 C 0 0 1 0 0 0 0.0059 5.8629 0.8893 H 0 0 0 0 0 0 0.2326 6.0037 -1.1585 O 0 0 0 0 0 0 -2.1942 7.8846 0.0130 C 0 0 0 0 0 0 -1.7209 8.5050 -1.1634 C 0 0 0 0 0 0 -1.1871 9.8082 -1.1278 C 0 0 0 0 0 0 -1.1226 10.5072 0.0922 C 0 0 0 0 0 0 -1.5894 9.8979 1.2725 C 0 0 0 0 0 0 -2.1209 8.5944 1.2332 C 0 0 0 0 0 0 -2.5590 8.0206 2.3803 F 0 0 0 0 0 0 -5.2278 7.2673 -0.0693 C 0 0 0 0 0 0 -4.9458 8.4455 -0.2965 O 0 0 0 0 0 0 -6.4970 6.8643 0.1906 N 0 0 0 0 0 0 -6.8996 5.5619 0.2347 C 0 0 0 0 0 0 -8.0791 5.2707 0.4622 O 0 0 0 0 0 0 -7.5361 7.9023 0.3629 C 0 0 0 0 0 0 -6.2925 2.6874 0.8495 H 0 0 0 0 0 0 -7.4575 3.0816 -0.4166 H 0 0 0 0 0 0 -5.8280 2.6479 -0.8520 H 0 0 0 0 0 0 -2.2354 1.2259 0.0128 H 0 0 0 0 0 0 -0.0345 0.0168 0.0892 H 0 0 0 0 0 0 2.0962 1.2993 0.1137 H 0 0 0 0 0 0 2.0672 3.8000 0.0633 H 0 0 0 0 0 0 1.1657 5.8618 -1.1175 H 0 0 0 0 0 0 -1.7643 7.9667 -2.0992 H 0 0 0 0 0 0 -0.8298 10.2694 -2.0375 H 0 0 0 0 0 0 -0.7180 11.5085 0.1230 H 0 0 0 0 0 0 -1.5448 10.4279 2.2121 H 0 0 0 0 0 0 -8.2355 7.6484 1.1614 H 0 0 0 0 0 0 -7.1401 8.8844 0.6264 H 0 0 0 0 0 0 -8.1077 8.0133 -0.5592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 43 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC00780618 > 15_R_17_6_14_16 > 7.06451 > 4.72737e-05 > 1 > 15_R_17_6_14_16 > 15_R_17_6_14_16 > ZINC00780618-329 $$$$ ZINC00780619 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 4.9269 0.3191 -0.1971 C 0 0 0 0 0 0 3.7142 -0.5104 -0.0902 N 0 0 0 0 0 0 2.4498 0.1479 -0.0977 C 0 0 0 0 0 0 1.2836 -0.6583 -0.1072 C 0 0 0 0 0 0 -0.0076 -0.0432 -0.0451 C 0 0 0 0 0 0 -0.0184 1.3655 -0.0248 C 0 0 0 0 0 0 1.1786 2.0654 -0.0484 C 0 0 0 0 0 0 2.3939 1.5050 -0.0851 N 0 0 0 0 0 0 0.9043 3.4928 -0.0208 C 0 0 0 0 0 0 1.7702 4.5997 -0.0306 C 0 0 0 0 0 0 1.2036 5.8935 0.0068 C 0 0 0 0 0 0 -0.2014 6.0625 0.0535 C 0 0 0 0 0 0 -1.0617 4.9413 0.0633 C 0 0 0 0 0 0 -0.4842 3.6585 0.0249 C 0 0 0 0 0 0 -1.2067 2.3190 0.0243 C 0 0 2 0 0 0 -1.8031 2.2213 -0.8839 H 0 0 0 0 0 0 -2.0146 2.1395 1.1651 O 0 0 0 0 0 0 -1.2934 -0.7677 -0.0039 C 0 0 0 0 0 0 -2.1332 -0.7845 -1.1395 C 0 0 0 0 0 0 -3.3689 -1.4606 -1.1129 C 0 0 0 0 0 0 -3.7782 -2.1287 0.0564 C 0 0 0 0 0 0 -2.9486 -2.1199 1.1939 C 0 0 0 0 0 0 -1.7135 -1.4442 1.1649 C 0 0 0 0 0 0 -0.9249 -1.4557 2.2674 F 0 0 0 0 0 0 1.4774 -2.1486 -0.1909 C 0 0 0 0 0 0 0.5360 -2.8900 -0.4812 O 0 0 0 0 0 0 2.7204 -2.6219 0.0743 N 0 0 0 0 0 0 3.8408 -1.8465 0.1387 C 0 0 0 0 0 0 4.9470 -2.3479 0.3684 O 0 0 0 0 0 0 2.8913 -4.0833 0.2153 C 0 0 0 0 0 0 5.1504 0.7744 0.7679 H 0 0 0 0 0 0 5.8077 -0.2381 -0.5201 H 0 0 0 0 0 0 4.7942 1.1199 -0.9251 H 0 0 0 0 0 0 2.8402 4.4523 -0.0631 H 0 0 0 0 0 0 1.8493 6.7599 0.0022 H 0 0 0 0 0 0 -0.6182 7.0591 0.0836 H 0 0 0 0 0 0 -2.1334 5.0689 0.0987 H 0 0 0 0 0 0 -2.6489 2.8386 1.1954 H 0 0 0 0 0 0 -1.8196 -0.2786 -2.0404 H 0 0 0 0 0 0 -3.9999 -1.4707 -1.9901 H 0 0 0 0 0 0 -4.7233 -2.6514 0.0812 H 0 0 0 0 0 0 -3.2524 -2.6338 2.0935 H 0 0 0 0 0 0 3.6051 -4.3365 1.0012 H 0 0 0 0 0 0 1.9711 -4.6075 0.4790 H 0 0 0 0 0 0 3.2584 -4.5078 -0.7198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 43 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC00780619 > 15_S_17_6_14_16 > 7.97852 > 0.000118172 > 1 > 15_S_17_6_14_16 > 15_S_17_6_14_16 > ZINC00780619-330 $$$$ ZINC00782909 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -4.8947 4.1136 -1.6087 C 0 0 0 0 0 0 -4.8984 5.4291 -0.9731 N 0 0 0 0 0 0 -5.6712 6.4226 -1.4816 C 0 0 0 0 0 0 -6.3856 6.2915 -2.4760 O 0 0 0 0 0 0 -5.5943 7.7278 -0.7398 C 0 0 0 0 0 0 -6.3472 8.8435 -1.1688 C 0 0 0 0 0 0 -6.2701 10.0624 -0.4694 C 0 0 0 0 0 0 -5.4400 10.1701 0.6613 C 0 0 0 0 0 0 -4.6867 9.0613 1.0939 C 0 0 0 0 0 0 -4.7564 7.8299 0.3984 C 0 0 0 0 0 0 -3.9768 6.6390 0.8208 C 0 0 0 0 0 0 -4.0816 5.5414 0.1363 N 0 0 0 0 0 0 -3.0587 6.7348 2.0336 C 0 0 0 0 0 0 -2.3520 5.4319 2.4453 C 0 0 0 0 0 0 -2.5936 4.9506 3.5505 O 0 0 0 0 0 0 -1.4596 4.9215 1.5805 N 0 0 0 0 0 0 -0.7007 3.7410 1.7078 C 0 0 0 0 0 0 0.0956 3.3915 0.6985 N 0 0 0 0 0 0 0.7961 2.1984 0.9356 C 0 0 0 0 0 0 0.4960 1.6681 2.1707 C 0 0 0 0 0 0 -0.6566 2.6232 3.0638 S 0 0 0 0 0 0 1.7152 1.6668 -0.0841 C 0 0 0 0 0 0 2.2711 0.3743 0.0562 C 0 0 0 0 0 0 3.1547 -0.1385 -0.9143 C 0 0 0 0 0 0 3.4944 0.6370 -2.0383 C 0 0 0 0 0 0 2.9488 1.9252 -2.1901 C 0 0 0 0 0 0 2.0653 2.4356 -1.2187 C 0 0 0 0 0 0 -4.2303 3.4127 -1.1010 H 0 0 0 0 0 0 -5.8979 3.6848 -1.6030 H 0 0 0 0 0 0 -4.5672 4.1912 -2.6465 H 0 0 0 0 0 0 -6.9865 8.7622 -2.0373 H 0 0 0 0 0 0 -6.8491 10.9127 -0.8011 H 0 0 0 0 0 0 -5.3822 11.1058 1.1988 H 0 0 0 0 0 0 -4.0610 9.1782 1.9658 H 0 0 0 0 0 0 -3.6405 7.0684 2.8936 H 0 0 0 0 0 0 -2.2966 7.4948 1.8615 H 0 0 0 0 0 0 -1.3613 5.3926 0.6968 H 0 0 0 0 0 0 0.8862 0.7684 2.6181 H 0 0 0 0 0 0 2.0209 -0.2398 0.9074 H 0 0 0 0 0 0 3.5712 -1.1284 -0.7965 H 0 0 0 0 0 0 4.1718 0.2446 -2.7832 H 0 0 0 0 0 0 3.2071 2.5239 -3.0515 H 0 0 0 0 0 0 1.6571 3.4271 -1.3498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00782909 > 14.0298 > 7.08526e-05 > 1 > ZINC00782909-331 $$$$ ZINC00783170 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -6.6573 3.5455 -6.3312 C 0 0 0 0 0 0 -6.2712 2.8774 -5.0294 C 0 0 0 0 0 0 -7.0882 2.1334 -4.2810 C 0 0 0 0 0 0 -6.6000 1.5363 -3.0602 C 0 0 0 0 0 0 -5.3252 1.7671 -2.6038 C 0 0 0 0 0 0 -4.4422 2.6324 -3.4867 C 0 0 0 0 0 0 -3.2962 2.9734 -3.1962 O 0 0 0 0 0 0 -4.9750 3.1077 -4.6598 O 0 0 0 0 0 0 -4.7574 1.0976 -1.3590 C 0 0 0 0 0 0 -5.5436 0.6195 -0.4656 N 0 0 0 0 0 0 -5.1439 -0.0068 0.7265 C 0 0 0 0 0 0 -5.7426 -1.2537 1.0052 C 0 0 0 0 0 0 -5.4475 -1.9545 2.1897 C 0 0 0 0 0 0 -4.5542 -1.4045 3.1256 C 0 0 0 0 0 0 -3.9621 -0.1538 2.8729 C 0 0 0 0 0 0 -4.2455 0.5476 1.6841 C 0 0 0 0 0 0 -3.4613 2.1180 1.4591 S 0 0 0 0 0 0 -2.7298 2.1117 -0.2061 C 0 0 2 0 0 0 -3.0882 3.0475 -0.6347 H 0 0 0 0 0 0 -3.2469 0.9778 -1.1111 C 0 0 0 0 0 0 -1.2040 2.2275 -0.1479 C 0 0 0 0 0 0 -0.6121 3.4084 -0.6545 C 0 0 0 0 0 0 0.7837 3.5872 -0.6351 C 0 0 0 0 0 0 1.6116 2.5821 -0.1064 C 0 0 0 0 0 0 1.0382 1.4010 0.3982 C 0 0 0 0 0 0 -0.3585 1.2139 0.3812 C 0 0 0 0 0 0 -0.9649 -0.2758 1.0131 Cl 0 0 0 0 0 0 -7.4713 0.7258 -2.4344 O 0 0 0 0 0 0 -5.8072 4.0756 -6.7622 H 0 0 0 0 0 0 -6.9986 2.8043 -7.0542 H 0 0 0 0 0 0 -7.4597 4.2651 -6.1667 H 0 0 0 0 0 0 -8.1084 1.9818 -4.6046 H 0 0 0 0 0 0 -6.4412 -1.6780 0.2987 H 0 0 0 0 0 0 -5.9127 -2.9105 2.3810 H 0 0 0 0 0 0 -4.3259 -1.9363 4.0378 H 0 0 0 0 0 0 -3.2783 0.2713 3.5925 H 0 0 0 0 0 0 -2.7093 0.9650 -2.0561 H 0 0 0 0 0 0 -3.0138 -0.0025 -0.7005 H 0 0 0 0 0 0 -1.2306 4.1920 -1.0688 H 0 0 0 0 0 0 1.2176 4.4964 -1.0266 H 0 0 0 0 0 0 2.6835 2.7150 -0.0883 H 0 0 0 0 0 0 1.6739 0.6274 0.8031 H 0 0 0 0 0 0 -8.2918 0.7439 -2.9004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 28 43 1 0 0 0 M END > ZINC00783170 > 18_R_17_21_20_19 > 61.1799 > 0.000117859 > 1 > 18_R_17_21_20_19 > 18_R_17_21_20_19 > ZINC00783170-332 $$$$ ZINC00783395 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.0531 -1.1991 7.0001 C 0 0 0 0 0 0 0.5908 -0.0820 6.0865 C 0 0 0 0 0 0 0.3412 1.2198 6.5711 C 0 0 0 0 0 0 -0.0900 2.2556 5.7104 C 0 0 0 0 0 0 -0.3147 3.5249 6.2833 C 0 0 0 0 0 0 -0.7422 4.5957 5.4911 C 0 0 0 0 0 0 -0.9411 4.3804 4.1237 C 0 0 0 0 0 0 -0.7141 3.1098 3.5619 C 0 0 0 0 0 0 -0.2781 1.9810 4.3178 C 0 0 0 0 0 0 -0.0175 0.6679 3.8761 N 0 0 0 0 0 0 0.3901 -0.3024 4.7021 C 0 0 0 0 0 0 0.5531 -1.4279 4.0002 N 0 0 0 0 0 0 0.2241 -1.1154 2.6745 N 0 0 0 0 0 0 -0.1226 0.1777 2.6268 C 0 0 0 0 0 0 -0.6124 0.9826 1.1290 S 0 0 0 0 0 0 -0.4638 -0.4189 -0.0364 C 0 0 0 0 0 0 -0.8205 -0.0894 -1.4868 C 0 0 0 0 0 0 -0.7466 -0.9765 -2.3325 O 0 0 0 0 0 0 -1.1980 1.1739 -1.7413 N 0 0 0 0 0 0 -1.5880 1.8003 -2.9544 C 0 0 0 0 0 0 -1.6546 1.1553 -4.2140 C 0 0 0 0 0 0 -2.0559 1.8754 -5.3568 C 0 0 0 0 0 0 -2.3928 3.2388 -5.2538 C 0 0 0 0 0 0 -2.3279 3.8834 -4.0037 C 0 0 0 0 0 0 -1.9272 3.1656 -2.8613 C 0 0 0 0 0 0 -1.8662 3.7905 -1.6597 F 0 0 0 0 0 0 2.0174 -1.5818 6.6644 H 0 0 0 0 0 0 1.1568 -0.8597 8.0306 H 0 0 0 0 0 0 0.3367 -2.0208 6.9780 H 0 0 0 0 0 0 0.4841 1.4237 7.6223 H 0 0 0 0 0 0 -0.1588 3.6835 7.3408 H 0 0 0 0 0 0 -0.9153 5.5696 5.9269 H 0 0 0 0 0 0 -1.2713 5.1945 3.4942 H 0 0 0 0 0 0 -0.8974 3.0578 2.5065 H 0 0 0 0 0 0 -1.1105 -1.2322 0.2949 H 0 0 0 0 0 0 0.5594 -0.7960 -0.0167 H 0 0 0 0 0 0 -1.2051 1.7799 -0.9313 H 0 0 0 0 0 0 -1.4044 0.1124 -4.3331 H 0 0 0 0 0 0 -2.1044 1.3768 -6.3145 H 0 0 0 0 0 0 -2.7003 3.7887 -6.1316 H 0 0 0 0 0 0 -2.5846 4.9285 -3.9162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC00783395 > 23.4775 > 7.41259e-05 > 1 > ZINC00783395-333 $$$$ ZINC00784014 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.5114 -1.0752 -0.0238 C 0 0 0 0 0 0 1.4082 -0.2132 -0.1550 C 0 0 0 0 0 0 0.1073 -0.6846 0.1080 C 0 0 0 0 0 0 -0.1097 -2.0281 0.5047 C 0 0 0 0 0 0 1.0139 -2.8882 0.6385 C 0 0 0 0 0 0 2.3141 -2.4100 0.3737 C 0 0 0 0 0 0 0.8394 -4.2278 1.0372 C 0 0 0 0 0 0 -0.4496 -4.7219 1.2990 C 0 0 0 0 0 0 -1.5679 -3.8803 1.1646 C 0 0 0 0 0 0 -1.4131 -2.5270 0.7772 C 0 0 0 0 0 0 -2.5360 -1.6694 0.5963 N 0 0 0 0 0 0 -3.7332 -1.7042 1.2047 C 0 0 0 0 0 0 -4.0536 -2.5237 2.0627 O 0 0 0 0 0 0 -4.7328 -0.6158 0.7882 C 0 0 0 0 0 0 -5.1891 0.2136 2.0028 C 0 0 0 0 0 0 -6.2570 1.2555 1.6206 C 0 0 0 0 0 0 -7.3962 0.6224 0.9293 N 0 0 0 0 0 0 -7.0020 -0.1556 -0.2580 C 0 0 0 0 0 0 -5.9638 -1.2329 0.1015 C 0 0 0 0 0 0 -8.6854 0.6508 1.3582 C 0 0 0 0 0 0 -9.5586 -0.0737 0.8813 O 0 0 0 0 0 0 -9.0714 1.5788 2.4426 C 0 0 0 0 0 0 -9.6754 1.3377 3.6494 C 0 0 0 0 0 0 -9.9387 2.5285 4.3906 C 0 0 0 0 0 0 -9.5602 3.6651 3.7233 C 0 0 0 0 0 0 -8.8866 3.2949 2.1574 S 0 0 0 0 0 0 3.5095 -0.7130 -0.2244 H 0 0 0 0 0 0 1.5609 0.8136 -0.4548 H 0 0 0 0 0 0 -0.7104 0.0109 0.0072 H 0 0 0 0 0 0 3.1670 -3.0654 0.4754 H 0 0 0 0 0 0 1.6917 -4.8835 1.1416 H 0 0 0 0 0 0 -0.5846 -5.7507 1.5996 H 0 0 0 0 0 0 -2.5454 -4.2980 1.3563 H 0 0 0 0 0 0 -2.3875 -0.8952 -0.0279 H 0 0 0 0 0 0 -4.2481 0.0572 0.0797 H 0 0 0 0 0 0 -5.5975 -0.4476 2.7701 H 0 0 0 0 0 0 -4.3328 0.7120 2.4592 H 0 0 0 0 0 0 -5.8283 2.0096 0.9596 H 0 0 0 0 0 0 -6.5420 1.7806 2.5312 H 0 0 0 0 0 0 -6.5854 0.5324 -0.9941 H 0 0 0 0 0 0 -7.8520 -0.6294 -0.7525 H 0 0 0 0 0 0 -5.6630 -1.7704 -0.7988 H 0 0 0 0 0 0 -6.4269 -1.9734 0.7571 H 0 0 0 0 0 0 -9.9303 0.3532 4.0146 H 0 0 0 0 0 0 -10.4002 2.5074 5.3678 H 0 0 0 0 0 0 -9.6527 4.6936 4.0428 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 M END > ZINC00784014 > 39.1842 > 7.9965e-05 > 1 > ZINC00784014-334 $$$$ ZINC00784163 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.0383 -1.8652 2.1567 C 0 0 0 0 0 0 -3.0485 -1.3429 0.7177 C 0 0 0 0 0 0 -3.4233 -2.1146 -0.1667 O 0 0 0 0 0 0 -2.6299 -0.0721 0.4731 N 0 0 0 0 0 0 -2.5850 0.4965 -0.8388 C 0 0 0 0 0 0 -3.8008 0.5622 -1.5633 C 0 0 0 0 0 0 -3.8568 1.1404 -2.8429 C 0 0 0 0 0 0 -2.6915 1.6688 -3.4193 C 0 0 0 0 0 0 -1.4764 1.6114 -2.7149 C 0 0 0 0 0 0 -1.3976 1.0319 -1.4284 C 0 0 0 0 0 0 0.0020 1.0091 -0.8036 C 0 0 0 0 0 0 0.1744 0.4452 0.6139 C 0 0 0 0 0 0 -0.7839 1.0711 1.6034 C 0 0 0 0 0 0 -2.1595 0.7897 1.5006 C 0 0 0 0 0 0 -3.0687 1.3751 2.4076 C 0 0 0 0 0 0 -2.6033 2.2210 3.4415 C 0 0 0 0 0 0 -1.2241 2.5055 3.5289 C 0 0 0 0 0 0 -0.3174 1.9327 2.6164 C 0 0 0 0 0 0 -3.4672 2.8377 4.3844 N 0 0 0 0 0 0 -4.6667 2.4180 4.8212 C 0 0 0 0 0 0 -5.2406 1.3986 4.4395 O 0 0 0 0 0 0 -5.2941 3.3319 5.8338 C 0 0 0 0 0 0 -5.5621 4.6702 5.4622 C 0 0 0 0 0 0 -6.1656 5.5634 6.3682 C 0 0 0 0 0 0 -6.5074 5.1264 7.6606 C 0 0 0 0 0 0 -6.2430 3.7987 8.0444 C 0 0 0 0 0 0 -5.6401 2.8985 7.1428 C 0 0 0 0 0 0 -5.2939 1.2648 7.7263 S 0 0 0 0 0 0 -6.7661 0.3050 7.2858 C 0 0 0 0 0 0 -2.0603 -1.7241 2.6165 H 0 0 0 0 0 0 -3.7885 -1.3506 2.7570 H 0 0 0 0 0 0 -3.2673 -2.9306 2.1746 H 0 0 0 0 0 0 -4.7086 0.1630 -1.1335 H 0 0 0 0 0 0 -4.7937 1.1767 -3.3795 H 0 0 0 0 0 0 -2.7279 2.1132 -4.4034 H 0 0 0 0 0 0 -0.5878 2.0154 -3.1781 H 0 0 0 0 0 0 0.3572 2.0404 -0.7978 H 0 0 0 0 0 0 0.6649 0.4674 -1.4794 H 0 0 0 0 0 0 0.0183 -0.6343 0.6049 H 0 0 0 0 0 0 1.2027 0.5925 0.9454 H 0 0 0 0 0 0 -4.1223 1.1659 2.2924 H 0 0 0 0 0 0 -0.8461 3.1584 4.3022 H 0 0 0 0 0 0 0.7359 2.1579 2.7000 H 0 0 0 0 0 0 -3.1053 3.6441 4.8667 H 0 0 0 0 0 0 -5.3203 5.0130 4.4658 H 0 0 0 0 0 0 -6.3724 6.5816 6.0699 H 0 0 0 0 0 0 -6.9711 5.8079 8.3591 H 0 0 0 0 0 0 -6.4978 3.4678 9.0408 H 0 0 0 0 0 0 -7.6501 0.7220 7.7679 H 0 0 0 0 0 0 -6.9228 0.3168 6.2072 H 0 0 0 0 0 0 -6.6508 -0.7305 7.6053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00784163 > 66.6433 > 7.68228e-05 > 1 > ZINC00784163-335 $$$$ ZINC00784654 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 -1.1249 -2.0213 0.0017 C 0 0 0 0 0 0 0.1429 -2.6430 -0.0137 C 0 0 0 0 0 0 1.3260 -1.8722 -0.0210 C 0 0 0 0 0 0 1.2234 -0.4593 -0.0126 C 0 0 0 0 0 0 -0.0376 0.1369 0.0026 C 0 0 0 0 0 0 -1.2243 -0.6158 0.0100 C 0 0 0 0 0 0 0.0554 1.6336 0.0097 C 0 0 0 0 0 0 1.5752 1.8860 -0.0034 C 0 0 0 0 0 0 2.2203 0.5621 -0.0167 N 0 0 0 0 0 0 3.5757 0.4791 -0.0304 C 0 0 0 0 0 0 4.2697 1.4983 -0.0316 O 0 0 0 0 0 0 4.2795 -0.8791 -0.0447 C 0 0 0 0 0 0 6.1007 -0.8136 -0.0627 S 0 0 0 0 0 0 6.4029 -2.5413 -0.0747 C 0 0 0 0 0 0 5.5213 -3.5443 -0.0708 N 0 0 0 0 0 0 6.2732 -4.6964 -0.0844 N 0 0 0 0 0 0 7.5512 -4.3013 -0.0955 C 0 0 0 0 0 0 7.6948 -2.9502 -0.0900 O 0 0 0 0 0 0 8.7821 -5.0924 -0.1122 C 0 0 0 0 0 0 10.0928 -4.6879 -0.1238 C 0 0 0 0 0 0 10.9084 -5.8077 -0.1379 N 0 0 0 0 0 0 11.9174 -5.7678 -0.1482 H 0 0 0 0 0 0 10.1494 -6.9604 -0.1356 C 0 0 0 0 0 0 8.7849 -6.5369 -0.1193 C 0 0 0 0 0 0 7.8020 -7.5589 -0.1141 C 0 0 0 0 0 0 8.1577 -8.9234 -0.1245 C 0 0 0 0 0 0 9.5120 -9.3050 -0.1405 C 0 0 0 0 0 0 10.5139 -8.3180 -0.1461 C 0 0 0 0 0 0 -2.0211 -2.6249 0.0071 H 0 0 0 0 0 0 0.2084 -3.7217 -0.0200 H 0 0 0 0 0 0 2.2574 -2.4106 -0.0327 H 0 0 0 0 0 0 -2.1899 -0.1310 0.0218 H 0 0 0 0 0 0 -0.4336 2.0513 -0.8710 H 0 0 0 0 0 0 -0.4168 2.0419 0.9039 H 0 0 0 0 0 0 1.8671 2.4591 -0.8851 H 0 0 0 0 0 0 1.8839 2.4494 0.8788 H 0 0 0 0 0 0 3.9794 -1.4323 0.8448 H 0 0 0 0 0 0 3.9616 -1.4229 -0.9339 H 0 0 0 0 0 0 10.4952 -3.6838 -0.1231 H 0 0 0 0 0 0 6.7559 -7.2894 -0.1019 H 0 0 0 0 0 0 7.3853 -9.6802 -0.1202 H 0 0 0 0 0 0 9.7794 -10.3527 -0.1485 H 0 0 0 0 0 0 11.5539 -8.6062 -0.1584 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC00784654 > 29.313 > 0.000211906 > 1 > ZINC00784654-336 $$$$ ZINC00784656 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 0.1565 4.2568 -0.2920 C 0 0 0 0 0 0 -0.5013 3.5191 -1.2892 C 0 0 0 0 0 0 -0.6021 2.1200 -1.1804 C 0 0 0 0 0 0 -0.0621 1.4253 -0.0646 C 0 0 0 0 0 0 0.6252 2.1865 0.9236 C 0 0 0 0 0 0 0.7226 3.5890 0.8068 C 0 0 0 0 0 0 1.2964 1.5296 2.1167 C 0 0 0 0 0 0 0.8989 0.0654 2.2946 C 0 0 0 0 0 0 0.8348 -0.6602 0.9468 C 0 0 0 0 0 0 -0.1454 -0.0136 0.0528 N 0 0 0 0 0 0 -1.1324 -0.7550 -0.5315 C 0 0 0 0 0 0 -2.2055 -0.2763 -0.9020 O 0 0 0 0 0 0 -0.9308 -2.2667 -0.7107 C 0 0 0 0 0 0 -1.9166 -3.0091 -2.0511 S 0 0 0 0 0 0 -1.4300 -4.6779 -1.8182 C 0 0 0 0 0 0 -0.5387 -5.1768 -0.9582 N 0 0 0 0 0 0 -0.5280 -6.5340 -1.1838 N 0 0 0 0 0 0 -1.4129 -6.7510 -2.1634 C 0 0 0 0 0 0 -2.0129 -5.6147 -2.6051 O 0 0 0 0 0 0 -1.8159 -8.0003 -2.8099 C 0 0 0 0 0 0 -2.7272 -8.2238 -3.8105 C 0 0 0 0 0 0 -2.7637 -9.5803 -4.0900 N 0 0 0 0 0 0 -3.3606 -9.9934 -4.7920 H 0 0 0 0 0 0 -1.8805 -10.2660 -3.2810 C 0 0 0 0 0 0 -1.2585 -9.2836 -2.4506 C 0 0 0 0 0 0 -0.2969 -9.7537 -1.5206 C 0 0 0 0 0 0 0.0263 -11.1229 -1.4235 C 0 0 0 0 0 0 -0.6060 -12.0636 -2.2574 C 0 0 0 0 0 0 -1.5650 -11.6329 -3.1916 C 0 0 0 0 0 0 0.2349 5.3311 -0.3747 H 0 0 0 0 0 0 -0.9296 4.0243 -2.1427 H 0 0 0 0 0 0 -1.1029 1.5951 -1.9806 H 0 0 0 0 0 0 1.2413 4.1611 1.5624 H 0 0 0 0 0 0 2.3743 1.5979 1.9646 H 0 0 0 0 0 0 1.0713 2.0911 3.0244 H 0 0 0 0 0 0 -0.0858 0.0179 2.7625 H 0 0 0 0 0 0 1.5890 -0.4320 2.9769 H 0 0 0 0 0 0 0.6245 -1.7062 1.1640 H 0 0 0 0 0 0 1.8116 -0.6380 0.4615 H 0 0 0 0 0 0 0.1177 -2.4749 -0.9257 H 0 0 0 0 0 0 -1.1912 -2.7618 0.2250 H 0 0 0 0 0 0 -3.3477 -7.5116 -4.3376 H 0 0 0 0 0 0 0.2012 -9.0496 -0.8701 H 0 0 0 0 0 0 0.7640 -11.4513 -0.7042 H 0 0 0 0 0 0 -0.3546 -13.1124 -2.1788 H 0 0 0 0 0 0 -2.0525 -12.3510 -3.8331 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00784656 > 30.8934 > 7.44323e-05 > 1 > ZINC00784656-337 $$$$ ZINC00788124 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.6828 -0.5782 6.7389 C 0 0 0 0 0 0 3.4927 0.4053 5.7520 C 0 0 0 0 0 0 2.3821 0.3354 4.8886 C 0 0 0 0 0 0 1.4425 -0.7202 5.0013 C 0 0 0 0 0 0 1.6486 -1.7109 5.9994 C 0 0 0 0 0 0 2.7628 -1.6351 6.8609 C 0 0 0 0 0 0 0.7414 -2.7794 6.1377 C 0 0 0 0 0 0 -0.3767 -2.8672 5.2914 C 0 0 0 0 0 0 -0.5925 -1.8892 4.3045 C 0 0 0 0 0 0 0.3143 -0.8136 4.1408 C 0 0 0 0 0 0 0.0926 0.2098 3.1747 N 0 0 0 0 0 0 -0.5476 0.1324 1.9964 C 0 0 0 0 0 0 -1.0619 -0.8887 1.5476 O 0 0 0 0 0 0 -0.6108 1.4240 1.1711 C 0 0 1 0 0 0 -0.1789 2.2484 1.7398 H 0 0 0 0 0 0 0.1458 1.2602 -0.1528 C 0 0 0 0 0 0 -0.9191 1.4185 -1.2194 C 0 0 0 0 0 0 -0.6410 1.2562 -2.4058 O 0 0 0 0 0 0 -2.1191 1.7455 -0.6974 N 0 0 0 0 0 0 -2.0550 1.7838 0.7630 C 0 0 0 0 0 0 -3.3361 2.0374 -1.4087 C 0 0 0 0 0 0 -3.3419 2.4201 -2.7759 C 0 0 0 0 0 0 -4.5472 2.7136 -3.4427 C 0 0 0 0 0 0 -5.7710 2.6370 -2.7569 C 0 0 0 0 0 0 -5.7864 2.2693 -1.4008 C 0 0 0 0 0 0 -4.5817 1.9761 -0.7324 C 0 0 0 0 0 0 -7.2468 2.9986 -3.5727 Cl 0 0 0 0 0 0 4.5359 -0.5253 7.4000 H 0 0 0 0 0 0 4.2036 1.2132 5.6547 H 0 0 0 0 0 0 2.2801 1.1024 4.1378 H 0 0 0 0 0 0 2.9178 -2.3890 7.6192 H 0 0 0 0 0 0 0.8970 -3.5353 6.8938 H 0 0 0 0 0 0 -1.0749 -3.6843 5.4002 H 0 0 0 0 0 0 -1.4716 -1.9796 3.6837 H 0 0 0 0 0 0 0.5392 1.0880 3.3771 H 0 0 0 0 0 0 0.6315 0.2891 -0.2662 H 0 0 0 0 0 0 0.9036 2.0327 -0.2806 H 0 0 0 0 0 0 -2.3208 2.7813 1.1145 H 0 0 0 0 0 0 -2.7731 1.0822 1.1905 H 0 0 0 0 0 0 -2.4285 2.5086 -3.3442 H 0 0 0 0 0 0 -4.5316 3.0003 -4.4839 H 0 0 0 0 0 0 -6.7268 2.2106 -0.8731 H 0 0 0 0 0 0 -4.6476 1.6936 0.3064 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00788124 > 14_S_12_20_16_15 > 17.2556 > 0.00011674 > 1 > 14_S_12_20_16_15 > 14_S_12_20_16_15 > ZINC00788124-338 $$$$ ZINC00788126 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.9736 1.8382 -1.9904 C 0 0 0 0 0 0 0.3630 1.4021 -2.0167 C 0 0 0 0 0 0 1.3735 2.1834 -1.4236 C 0 0 0 0 0 0 1.0618 3.4159 -0.7962 C 0 0 0 0 0 0 -0.2935 3.8432 -0.7717 C 0 0 0 0 0 0 -1.3009 3.0561 -1.3675 C 0 0 0 0 0 0 -0.6442 5.0580 -0.1510 C 0 0 0 0 0 0 0.3475 5.8569 0.4425 C 0 0 0 0 0 0 1.6918 5.4457 0.4188 C 0 0 0 0 0 0 2.0638 4.2218 -0.1892 C 0 0 0 0 0 0 3.4249 3.8069 -0.2603 N 0 0 0 0 0 0 4.4334 4.0784 0.5843 C 0 0 0 0 0 0 4.3267 4.7554 1.6033 O 0 0 0 0 0 0 5.7983 3.4729 0.2321 C 0 0 2 0 0 0 5.7376 2.9731 -0.7354 H 0 0 0 0 0 0 6.2507 2.4814 1.3125 C 0 0 0 0 0 0 7.3921 3.1948 2.0132 C 0 0 0 0 0 0 7.9557 2.6851 2.9800 O 0 0 0 0 0 0 7.6913 4.3679 1.4207 N 0 0 0 0 0 0 6.9124 4.5374 0.1969 C 0 0 0 0 0 0 8.6902 5.3176 1.8210 C 0 0 0 0 0 0 9.1386 5.4147 3.1630 C 0 0 0 0 0 0 10.1101 6.3651 3.5327 C 0 0 0 0 0 0 10.6454 7.2388 2.5704 C 0 0 0 0 0 0 10.2044 7.1632 1.2377 C 0 0 0 0 0 0 9.2326 6.2136 0.8661 C 0 0 0 0 0 0 11.8350 8.4027 3.0226 Cl 0 0 0 0 0 0 -1.7491 1.2377 -2.4440 H 0 0 0 0 0 0 0.6125 0.4631 -2.4896 H 0 0 0 0 0 0 2.3834 1.8071 -1.4547 H 0 0 0 0 0 0 -2.3307 3.3826 -1.3481 H 0 0 0 0 0 0 -1.6740 5.3841 -0.1286 H 0 0 0 0 0 0 0.0793 6.7908 0.9147 H 0 0 0 0 0 0 2.4293 6.0934 0.8696 H 0 0 0 0 0 0 3.6352 3.1681 -1.0082 H 0 0 0 0 0 0 5.4714 2.2305 2.0344 H 0 0 0 0 0 0 6.6205 1.5539 0.8763 H 0 0 0 0 0 0 7.5557 4.3782 -0.6690 H 0 0 0 0 0 0 6.5166 5.5534 0.1358 H 0 0 0 0 0 0 8.7401 4.7734 3.9354 H 0 0 0 0 0 0 10.4422 6.4256 4.5586 H 0 0 0 0 0 0 10.6140 7.8371 0.4998 H 0 0 0 0 0 0 8.9221 6.1858 -0.1670 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00788126 > 14_R_12_20_16_15 > 16.5205 > 0.000106661 > 1 > 14_R_12_20_16_15 > 14_R_12_20_16_15 > ZINC00788126-339 $$$$ ZINC00790262 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.0321 -0.7531 0.1162 C 0 0 0 0 0 0 2.0890 0.7611 0.2062 C 0 0 0 0 0 0 3.3389 1.4170 0.2260 C 0 0 0 0 0 0 3.4055 2.8226 0.3080 C 0 0 0 0 0 0 2.2230 3.5851 0.3719 C 0 0 0 0 0 0 0.9741 2.9361 0.3536 C 0 0 0 0 0 0 0.9058 1.5317 0.2702 C 0 0 0 0 0 0 -0.3729 0.9206 0.2526 N 0 0 0 0 0 0 -0.4153 -0.0825 0.1948 H 0 0 0 0 0 0 -1.5536 1.5660 0.3005 C 0 0 0 0 0 0 -2.5984 0.9204 0.2690 O 0 0 0 0 0 0 -1.4889 3.0349 0.3828 C 0 0 0 0 0 0 -0.2933 3.6642 0.4162 C 0 0 0 0 0 0 -2.7949 3.8169 0.4676 C 0 0 0 0 0 0 -3.4309 3.9577 -0.8546 N 0 0 0 0 0 0 -4.6075 3.0874 -1.0736 C 0 0 0 0 0 0 -5.8236 3.7434 -1.7197 C 0 0 0 0 0 0 -6.3470 4.9447 -1.1941 C 0 0 0 0 0 0 -7.4655 5.5539 -1.7949 C 0 0 0 0 0 0 -8.0703 4.9618 -2.9202 C 0 0 0 0 0 0 -7.5582 3.7583 -3.4418 C 0 0 0 0 0 0 -6.4403 3.1482 -2.8408 C 0 0 0 0 0 0 -2.9884 4.9181 -1.7098 C 0 0 0 0 0 0 -2.2508 5.8366 -1.3472 O 0 0 0 0 0 0 -3.3519 4.8385 -3.1409 C 0 0 0 0 0 0 -3.9039 5.7745 -3.9764 C 0 0 0 0 0 0 -4.0490 5.3101 -5.3179 C 0 0 0 0 0 0 -3.5735 4.0361 -5.4944 C 0 0 0 0 0 0 -2.9272 3.3828 -4.0117 S 0 0 0 0 0 0 1.4962 -1.0609 -0.7821 H 0 0 0 0 0 0 3.0316 -1.1868 0.0752 H 0 0 0 0 0 0 1.5226 -1.1672 0.9866 H 0 0 0 0 0 0 4.2555 0.8469 0.1773 H 0 0 0 0 0 0 4.3660 3.3175 0.3210 H 0 0 0 0 0 0 2.2772 4.6625 0.4325 H 0 0 0 0 0 0 -0.2497 4.7421 0.4773 H 0 0 0 0 0 0 -3.4483 3.3286 1.1910 H 0 0 0 0 0 0 -2.6047 4.8004 0.9012 H 0 0 0 0 0 0 -4.2852 2.2396 -1.6786 H 0 0 0 0 0 0 -4.9571 2.6455 -0.1407 H 0 0 0 0 0 0 -5.8869 5.4054 -0.3314 H 0 0 0 0 0 0 -7.8591 6.4756 -1.3918 H 0 0 0 0 0 0 -8.9280 5.4293 -3.3815 H 0 0 0 0 0 0 -8.0219 3.3026 -4.3045 H 0 0 0 0 0 0 -6.0513 2.2280 -3.2523 H 0 0 0 0 0 0 -4.2124 6.7607 -3.6621 H 0 0 0 0 0 0 -4.4845 5.9231 -6.0940 H 0 0 0 0 0 0 -3.5514 3.4467 -6.3997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC00790262 > 18.3851 > 7.02278e-05 > 1 > ZINC00790262-340 $$$$ ZINC00790386 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 8.5997 5.1288 5.5585 C 0 0 0 0 0 0 8.0754 5.6985 4.2563 C 0 0 0 0 0 0 8.2317 7.0723 3.9719 C 0 0 0 0 0 0 7.7476 7.6071 2.7615 C 0 0 0 0 0 0 7.1069 6.7614 1.8351 C 0 0 0 0 0 0 6.9511 5.3909 2.1134 C 0 0 0 0 0 0 7.4347 4.8558 3.3232 C 0 0 0 0 0 0 6.2720 4.5800 1.1025 C 0 0 0 0 0 0 5.7977 5.1092 -0.0484 C 0 0 0 0 0 0 5.9884 6.5421 -0.3405 C 0 0 0 0 0 0 5.6244 7.0912 -1.3761 O 0 0 0 0 0 0 6.6111 7.2659 0.6091 N 0 0 0 0 0 0 6.7339 8.2454 0.4112 H 0 0 0 0 0 0 5.1094 4.2369 -1.0949 C 0 0 0 0 0 0 3.6551 4.4781 -1.1634 N 0 0 0 0 0 0 2.9066 4.0304 0.0249 C 0 0 0 0 0 0 1.8208 2.9889 -0.2294 C 0 0 0 0 0 0 1.9940 1.9513 -1.1660 C 0 0 0 0 0 0 0.9609 1.0161 -1.3390 C 0 0 0 0 0 0 -0.2052 1.1551 -0.5680 C 0 0 0 0 0 0 -0.3778 2.1369 0.3362 N 0 0 0 0 0 0 0.6110 3.0381 0.4898 C 0 0 0 0 0 0 3.0204 5.0806 -2.2034 C 0 0 0 0 0 0 1.8717 5.5138 -2.1128 O 0 0 0 0 0 0 3.7228 5.2143 -3.4953 C 0 0 0 0 0 0 4.0735 6.3252 -4.2164 C 0 0 0 0 0 0 4.7052 6.0083 -5.4561 C 0 0 0 0 0 0 4.8023 4.6577 -5.6741 C 0 0 0 0 0 0 4.1081 3.7446 -4.3594 S 0 0 0 0 0 0 9.6296 4.7929 5.4350 H 0 0 0 0 0 0 8.5756 5.8784 6.3501 H 0 0 0 0 0 0 7.9979 4.2795 5.8835 H 0 0 0 0 0 0 8.7241 7.7221 4.6813 H 0 0 0 0 0 0 7.8723 8.6600 2.5551 H 0 0 0 0 0 0 7.3144 3.8032 3.5353 H 0 0 0 0 0 0 6.1538 3.5272 1.3102 H 0 0 0 0 0 0 5.2726 3.1830 -0.8678 H 0 0 0 0 0 0 5.6240 4.4052 -2.0403 H 0 0 0 0 0 0 2.4525 4.9114 0.4829 H 0 0 0 0 0 0 3.5748 3.6185 0.7809 H 0 0 0 0 0 0 2.9031 1.8692 -1.7434 H 0 0 0 0 0 0 1.0543 0.2101 -2.0510 H 0 0 0 0 0 0 -1.0192 0.4534 -0.6754 H 0 0 0 0 0 0 0.4356 3.8133 1.2212 H 0 0 0 0 0 0 3.9057 7.3399 -3.8848 H 0 0 0 0 0 0 5.0537 6.7740 -6.1346 H 0 0 0 0 0 0 5.2236 4.1443 -6.5266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 M END > ZINC00790386 > -3.2524 > 9.87121e-05 > 1 > ZINC00790386-341 $$$$ ZINC00790386 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 7.4495 8.2271 4.3613 C 0 0 0 0 0 0 7.6189 7.4133 3.0952 C 0 0 0 0 0 0 8.7130 7.6526 2.2410 C 0 0 0 0 0 0 8.8669 6.8922 1.0661 C 0 0 0 0 0 0 7.9436 5.8867 0.7209 C 0 0 0 0 0 0 6.8487 5.6538 1.5912 C 0 0 0 0 0 0 6.6859 6.4093 2.7702 C 0 0 0 0 0 0 5.9191 4.6539 1.2544 C 0 0 0 0 0 0 6.0918 3.9349 0.0543 C 0 0 0 0 0 0 7.2247 4.2312 -0.7333 C 0 0 0 0 0 0 7.4617 3.5501 -1.8812 O 0 0 0 0 0 0 8.1215 5.1751 -0.4127 N 0 0 0 0 0 0 8.2446 3.9012 -2.2745 H 0 0 0 0 0 0 5.0798 2.8600 -0.3562 C 0 0 0 0 0 0 3.6394 3.2049 -0.2991 N 0 0 0 0 0 0 2.7806 2.0582 0.0576 C 0 0 0 0 0 0 1.4997 1.8989 -0.7566 C 0 0 0 0 0 0 1.5290 1.8884 -2.1642 C 0 0 0 0 0 0 0.3225 1.7287 -2.8644 C 0 0 0 0 0 0 -0.8658 1.5850 -2.1284 C 0 0 0 0 0 0 -0.9041 1.5868 -0.7830 N 0 0 0 0 0 0 0.2538 1.7531 -0.1158 C 0 0 0 0 0 0 3.1118 4.4491 -0.4562 C 0 0 0 0 0 0 2.0577 4.7887 0.0823 O 0 0 0 0 0 0 3.8180 5.4345 -1.3045 C 0 0 0 0 0 0 4.1061 6.7565 -1.0832 C 0 0 0 0 0 0 4.7776 7.3740 -2.1803 C 0 0 0 0 0 0 4.9604 6.5223 -3.2391 C 0 0 0 0 0 0 4.2976 4.9422 -2.9127 S 0 0 0 0 0 0 7.9372 7.7271 5.1985 H 0 0 0 0 0 0 7.8890 9.2189 4.2508 H 0 0 0 0 0 0 6.3942 8.3545 4.6047 H 0 0 0 0 0 0 9.4375 8.4174 2.4823 H 0 0 0 0 0 0 9.7043 7.0747 0.4116 H 0 0 0 0 0 0 5.8462 6.2211 3.4234 H 0 0 0 0 0 0 5.0736 4.4546 1.8958 H 0 0 0 0 0 0 5.2887 2.0069 0.2901 H 0 0 0 0 0 0 5.2810 2.5121 -1.3694 H 0 0 0 0 0 0 2.5237 2.1546 1.1139 H 0 0 0 0 0 0 3.3210 1.1156 -0.0355 H 0 0 0 0 0 0 2.4606 2.0015 -2.6993 H 0 0 0 0 0 0 0.3031 1.7197 -3.9437 H 0 0 0 0 0 0 -1.8113 1.4590 -2.6349 H 0 0 0 0 0 0 0.1832 1.7555 0.9620 H 0 0 0 0 0 0 3.8661 7.2857 -0.1725 H 0 0 0 0 0 0 5.0902 8.4082 -2.1548 H 0 0 0 0 0 0 5.4291 6.7252 -4.1914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 M END > ZINC00790386 > -48.9889 > 0.000109136 > 1 > ZINC00790386-342 $$$$ ZINC00791091 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.7462 16.1902 -1.2705 C 0 0 0 0 0 0 -2.3948 14.7021 -1.2273 C 0 0 0 0 0 0 -1.2232 14.5425 -0.4406 O 0 0 0 0 0 0 -0.7236 13.2713 -0.2621 C 0 0 0 0 0 0 0.4402 13.1479 0.5194 C 0 0 0 0 0 0 1.0227 11.8880 0.7548 C 0 0 0 0 0 0 0.4442 10.7141 0.2231 C 0 0 0 0 0 0 -0.7154 10.8409 -0.5752 C 0 0 0 0 0 0 -1.2977 12.1008 -0.8138 C 0 0 0 0 0 0 1.0326 9.5109 0.4422 N 0 0 0 0 0 0 2.4800 9.3495 0.4453 C 0 0 0 0 0 0 2.6529 7.8492 0.3974 C 0 0 0 0 0 0 3.7554 7.3010 0.3676 O 0 0 0 0 0 0 1.3223 7.2324 0.4221 C 0 0 0 0 0 0 0.4291 8.2519 0.4813 C 0 0 0 0 0 0 -0.9303 8.0394 0.6158 N 0 0 0 0 0 0 1.0542 5.7821 0.5009 C 0 0 0 0 0 0 -0.0744 5.2851 1.0426 N 0 0 0 0 0 0 -0.0661 3.8968 0.9560 C 0 0 0 0 0 0 -1.0663 3.0212 1.4294 C 0 0 0 0 0 0 -0.9477 1.6250 1.2808 C 0 0 0 0 0 0 0.1847 1.0775 0.6482 C 0 0 0 0 0 0 1.1986 1.9259 0.1642 C 0 0 0 0 0 0 1.0701 3.3186 0.3186 C 0 0 0 0 0 0 2.1726 4.5919 -0.1910 S 0 0 0 0 0 0 -2.9289 16.5765 -0.2676 H 0 0 0 0 0 0 -1.9340 16.7696 -1.7098 H 0 0 0 0 0 0 -3.6427 16.3632 -1.8658 H 0 0 0 0 0 0 -2.2257 14.3357 -2.2411 H 0 0 0 0 0 0 -3.2245 14.1417 -0.7936 H 0 0 0 0 0 0 0.8909 14.0331 0.9434 H 0 0 0 0 0 0 1.9112 11.8354 1.3651 H 0 0 0 0 0 0 -1.1587 9.9705 -1.0348 H 0 0 0 0 0 0 -2.1812 12.1399 -1.4314 H 0 0 0 0 0 0 2.9373 9.8162 -0.4272 H 0 0 0 0 0 0 2.9279 9.7502 1.3542 H 0 0 0 0 0 0 -1.2060 7.0897 0.8579 H 0 0 0 0 0 0 -1.5057 8.7554 1.0351 H 0 0 0 0 0 0 -1.9334 3.4410 1.9146 H 0 0 0 0 0 0 -1.7266 0.9740 1.6529 H 0 0 0 0 0 0 0.2745 0.0050 0.5349 H 0 0 0 0 0 0 2.0725 1.5189 -0.3232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 M END > ZINC00791091 > 44.8913 > 0.000119541 > 1 > ZINC00791091-343 $$$$ ZINC00792969 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.0706 2.7872 0.6485 C 0 0 0 0 0 0 0.2095 1.3904 0.5487 C 0 0 0 0 0 0 1.4720 0.8239 0.2865 C 0 0 0 0 0 0 2.6092 1.6454 0.1283 C 0 0 0 0 0 0 2.4593 3.0509 0.2201 C 0 0 0 0 0 0 1.1960 3.6158 0.4822 C 0 0 0 0 0 0 3.8439 0.9980 -0.1510 N 0 0 0 0 0 0 5.0993 1.4764 -0.0845 C 0 0 0 0 0 0 5.4000 2.5932 0.3309 O 0 0 0 0 0 0 6.1757 0.5369 -0.4629 C 0 0 0 0 0 0 7.5056 0.5469 -0.1256 C 0 0 0 0 0 0 8.2287 -0.5152 -0.7415 C 0 0 0 0 0 0 7.4635 -1.3323 -1.5283 C 0 0 0 0 0 0 5.8076 -0.7894 -1.5556 S 0 0 0 0 0 0 9.9684 -0.6909 -0.4748 S 0 0 0 0 0 0 10.4245 0.3601 0.4463 O 0 0 0 0 0 0 10.2125 -2.1164 -0.2035 O 0 0 0 0 0 0 10.6763 -0.3470 -2.0438 N 0 0 0 0 0 0 11.4925 -1.4459 -2.5714 C 0 0 0 0 0 0 12.2765 -1.0946 -3.8404 C 0 0 0 0 0 0 11.3388 -0.4583 -4.8603 C 0 0 0 0 0 0 10.6272 0.7179 -4.2253 C 0 0 0 0 0 0 10.3625 0.7275 -2.8271 C 0 0 0 0 0 0 9.7799 1.8952 -2.2754 C 0 0 0 0 0 0 9.4196 2.9872 -3.0864 C 0 0 0 0 0 0 9.6513 2.9436 -4.4711 C 0 0 0 0 0 0 10.2629 1.8122 -5.0374 C 0 0 0 0 0 0 -0.8972 3.2234 0.8504 H 0 0 0 0 0 0 -0.6535 0.7527 0.6740 H 0 0 0 0 0 0 1.5572 -0.2505 0.2148 H 0 0 0 0 0 0 3.2975 3.7183 0.0871 H 0 0 0 0 0 0 1.0933 4.6888 0.5539 H 0 0 0 0 0 0 3.7786 0.0296 -0.4176 H 0 0 0 0 0 0 7.9733 1.2753 0.5217 H 0 0 0 0 0 0 7.7926 -2.1964 -2.0859 H 0 0 0 0 0 0 12.1920 -1.7719 -1.7997 H 0 0 0 0 0 0 10.8344 -2.2929 -2.7699 H 0 0 0 0 0 0 12.7564 -1.9816 -4.2550 H 0 0 0 0 0 0 13.0745 -0.3931 -3.5915 H 0 0 0 0 0 0 10.5934 -1.1785 -5.1988 H 0 0 0 0 0 0 11.9011 -0.1345 -5.7368 H 0 0 0 0 0 0 9.6029 1.9891 -1.2163 H 0 0 0 0 0 0 8.9682 3.8617 -2.6400 H 0 0 0 0 0 0 9.3763 3.7830 -5.0938 H 0 0 0 0 0 0 10.4616 1.7929 -6.0991 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00792969 > 6.57211 > 9.92518e-05 > 1 > ZINC00792969-344 $$$$ ZINC00792984 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.0661 6.1618 3.6541 C 0 0 0 0 0 0 5.5348 6.0136 2.3380 C 0 0 0 0 0 0 4.6939 6.3158 1.2505 C 0 0 0 0 0 0 3.3638 6.7611 1.4499 C 0 0 0 0 0 0 2.9183 6.9393 2.7890 C 0 0 0 0 0 0 3.7604 6.6309 3.8776 C 0 0 0 0 0 0 1.5369 7.4940 3.0658 C 0 0 0 0 0 0 1.1314 8.4314 1.9338 C 0 0 0 0 0 0 1.2539 7.6992 0.5936 C 0 0 0 0 0 0 2.5398 7.0222 0.3921 N 0 0 0 0 0 0 2.7346 6.3500 -1.2180 S 0 0 0 0 0 0 3.9567 6.9493 -1.7754 O 0 0 0 0 0 0 1.4396 6.5087 -1.8983 O 0 0 0 0 0 0 2.9942 4.6023 -0.9185 C 0 0 0 0 0 0 4.1792 3.9760 -1.3499 C 0 0 0 0 0 0 4.3782 2.6070 -1.0827 C 0 0 0 0 0 0 3.3914 1.8718 -0.3930 C 0 0 0 0 0 0 2.1909 2.4972 0.0249 C 0 0 0 0 0 0 2.0044 3.8722 -0.2359 C 0 0 0 0 0 0 1.1388 1.7414 0.7819 C 0 0 0 0 0 0 0.4619 2.3100 1.6357 O 0 0 0 0 0 0 0.9646 0.4714 0.3788 N 0 0 0 0 0 0 0.0818 -0.5208 0.8846 C 0 0 0 0 0 0 -0.5161 -0.4572 2.1676 C 0 0 0 0 0 0 -1.3668 -1.4905 2.6067 C 0 0 0 0 0 0 -1.6227 -2.5964 1.7766 C 0 0 0 0 0 0 -1.0246 -2.6721 0.5060 C 0 0 0 0 0 0 -0.1731 -1.6409 0.0634 C 0 0 0 0 0 0 -2.4389 -3.5887 2.2006 F 0 0 0 0 0 0 5.7110 5.9310 4.4899 H 0 0 0 0 0 0 6.5438 5.6723 2.1588 H 0 0 0 0 0 0 5.1043 6.2053 0.2598 H 0 0 0 0 0 0 3.4097 6.7627 4.8908 H 0 0 0 0 0 0 0.8355 6.6626 3.1450 H 0 0 0 0 0 0 1.5228 8.0250 4.0180 H 0 0 0 0 0 0 0.1152 8.7988 2.0798 H 0 0 0 0 0 0 1.7849 9.3052 1.9313 H 0 0 0 0 0 0 1.0959 8.4112 -0.2182 H 0 0 0 0 0 0 0.4608 6.9545 0.5106 H 0 0 0 0 0 0 4.9294 4.5525 -1.8724 H 0 0 0 0 0 0 5.2929 2.1253 -1.3984 H 0 0 0 0 0 0 3.5754 0.8294 -0.1737 H 0 0 0 0 0 0 1.1077 4.3797 0.0921 H 0 0 0 0 0 0 1.5127 0.2125 -0.4247 H 0 0 0 0 0 0 -0.3340 0.3703 2.8371 H 0 0 0 0 0 0 -1.8239 -1.4377 3.5836 H 0 0 0 0 0 0 -1.2229 -3.5247 -0.1262 H 0 0 0 0 0 0 0.2741 -1.7193 -0.9168 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00792984 > 5.88745 > 0.000112069 > 1 > ZINC00792984-345 $$$$ ZINC00793961 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -4.3091 6.7999 -2.7007 C 0 0 0 0 0 0 -2.8807 6.4071 -2.4759 C 0 0 0 0 0 0 -2.3744 5.2184 -1.8695 C 0 0 0 0 0 0 -2.7228 3.9805 -1.2570 C 0 0 0 0 0 0 -1.6066 3.2560 -0.8903 C 0 0 0 0 0 0 -0.1053 4.1037 -1.2881 S 0 0 0 0 0 0 -1.0388 5.4107 -1.9383 C 0 0 0 0 0 0 -0.7601 6.6262 -2.5408 N 0 0 0 0 0 0 -1.9294 7.2378 -2.8834 N 0 0 0 0 0 0 0.4889 7.2305 -2.8317 C 0 0 0 0 0 0 1.6072 7.0193 -1.9941 C 0 0 0 0 0 0 2.8465 7.6185 -2.2950 C 0 0 0 0 0 0 2.9761 8.4373 -3.4331 C 0 0 0 0 0 0 1.8643 8.6608 -4.2676 C 0 0 0 0 0 0 0.6254 8.0615 -3.9664 C 0 0 0 0 0 0 -1.5235 1.9380 -0.2253 C 0 0 0 0 0 0 -2.5408 1.4136 0.2242 O 0 0 0 0 0 0 -0.3113 1.3659 -0.1694 N 0 0 0 0 0 0 -0.0419 0.1657 0.4041 N 0 0 0 0 0 0 1.1802 -0.2383 0.4845 C 0 0 0 0 0 0 2.3739 0.5499 0.1229 C 0 0 0 0 0 0 2.5592 1.8745 0.6100 C 0 0 0 0 0 0 3.7012 2.6272 0.2531 C 0 0 0 0 0 0 4.6468 2.0190 -0.5861 C 0 0 0 0 0 0 4.4823 0.7297 -1.0476 C 0 0 0 0 0 0 3.3575 -0.0388 -0.7079 C 0 0 0 0 0 0 5.5374 0.3894 -1.8297 O 0 0 0 0 0 0 6.3815 1.5125 -1.8473 C 0 0 0 0 0 0 5.8096 2.5285 -1.0632 O 0 0 0 0 0 0 -4.5360 7.7450 -2.2074 H 0 0 0 0 0 0 -4.5183 6.9190 -3.7637 H 0 0 0 0 0 0 -4.9920 6.0467 -2.3084 H 0 0 0 0 0 0 -3.7429 3.6577 -1.1073 H 0 0 0 0 0 0 1.5207 6.4109 -1.1075 H 0 0 0 0 0 0 3.6968 7.4546 -1.6491 H 0 0 0 0 0 0 3.9257 8.8991 -3.6630 H 0 0 0 0 0 0 1.9583 9.2932 -5.1383 H 0 0 0 0 0 0 -0.2249 8.2374 -4.6098 H 0 0 0 0 0 0 0.4798 1.8431 -0.5736 H 0 0 0 0 0 0 1.3523 -1.2541 0.8427 H 0 0 0 0 0 0 1.8253 2.3145 1.2713 H 0 0 0 0 0 0 3.8496 3.6331 0.6175 H 0 0 0 0 0 0 3.2496 -1.0454 -1.0854 H 0 0 0 0 0 0 7.3580 1.2432 -1.4427 H 0 0 0 0 0 0 6.5017 1.8646 -2.8728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00793961 > 37.0457 > 8.17566e-05 > 1 > ZINC00793961-346 $$$$ ZINC00793962 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -4.4215 -7.5254 -0.2888 C 0 0 0 0 0 0 -4.6786 -6.0579 -0.1295 C 0 0 0 0 0 0 -3.7281 -5.0028 0.0137 C 0 0 0 0 0 0 -2.3425 -4.6816 0.0837 C 0 0 0 0 0 0 -2.1360 -3.3238 0.2209 C 0 0 0 0 0 0 -3.6563 -2.4236 0.2903 S 0 0 0 0 0 0 -4.5229 -3.9153 0.1199 C 0 0 0 0 0 0 -5.8548 -4.2880 0.0480 N 0 0 0 0 0 0 -5.9374 -5.6381 -0.1219 N 0 0 0 0 0 0 -7.0249 -3.4906 0.1040 C 0 0 0 0 0 0 -7.0651 -2.3219 0.8968 C 0 0 0 0 0 0 -8.2316 -1.5329 0.9439 C 0 0 0 0 0 0 -9.3676 -1.9084 0.2014 C 0 0 0 0 0 0 -9.3385 -3.0766 -0.5841 C 0 0 0 0 0 0 -8.1724 -3.8658 -0.6302 C 0 0 0 0 0 0 -0.8651 -2.5808 0.3447 C 0 0 0 0 0 0 0.1672 -3.1839 0.6336 O 0 0 0 0 0 0 -0.9000 -1.2650 0.0789 N 0 0 0 0 0 0 0.1795 -0.4496 0.1414 N 0 0 0 0 0 0 0.0011 0.7909 -0.1421 C 0 0 0 0 0 0 1.1006 1.7675 -0.1069 C 0 0 0 0 0 0 2.4255 1.3829 0.2447 C 0 0 0 0 0 0 3.4745 2.3305 0.2753 C 0 0 0 0 0 0 3.1648 3.6590 -0.0521 C 0 0 0 0 0 0 1.8843 4.0396 -0.3937 C 0 0 0 0 0 0 0.8253 3.1190 -0.4317 C 0 0 0 0 0 0 1.8615 5.3698 -0.6618 O 0 0 0 0 0 0 3.1793 5.8212 -0.4774 C 0 0 0 0 0 0 3.9867 4.7374 -0.0947 O 0 0 0 0 0 0 -4.9012 -8.0942 0.5077 H 0 0 0 0 0 0 -4.8105 -7.8886 -1.2400 H 0 0 0 0 0 0 -3.3544 -7.7446 -0.2588 H 0 0 0 0 0 0 -1.5573 -5.4218 0.0301 H 0 0 0 0 0 0 -6.2100 -2.0315 1.4873 H 0 0 0 0 0 0 -8.2573 -0.6427 1.5554 H 0 0 0 0 0 0 -10.2634 -1.3051 0.2393 H 0 0 0 0 0 0 -10.2103 -3.3715 -1.1498 H 0 0 0 0 0 0 -8.1558 -4.7629 -1.2325 H 0 0 0 0 0 0 -1.7723 -0.8336 -0.1823 H 0 0 0 0 0 0 -0.9900 1.1532 -0.4207 H 0 0 0 0 0 0 2.6450 0.3536 0.4939 H 0 0 0 0 0 0 4.4811 2.0437 0.5412 H 0 0 0 0 0 0 -0.1671 3.4469 -0.7031 H 0 0 0 0 0 0 3.5552 6.2459 -1.4091 H 0 0 0 0 0 0 3.1999 6.5851 0.3008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00793962 > 32.8391 > 0.000141439 > 1 > ZINC00793962-347 $$$$ ZINC00793967 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.0670 2.0362 10.2623 C 0 0 0 0 0 0 -4.5251 1.2664 9.0966 C 0 0 0 0 0 0 -3.9100 1.7706 7.9116 C 0 0 0 0 0 0 -3.5023 2.9455 7.2178 C 0 0 0 0 0 0 -2.9062 2.6491 6.0086 C 0 0 0 0 0 0 -2.8248 0.9053 5.7195 S 0 0 0 0 0 0 -3.6264 0.6372 7.2330 C 0 0 0 0 0 0 -4.0442 -0.4691 7.9542 N 0 0 0 0 0 0 -4.5998 -0.0579 9.1295 N 0 0 0 0 0 0 -3.9452 -1.8482 7.6417 C 0 0 0 0 0 0 -4.0120 -2.2926 6.3022 C 0 0 0 0 0 0 -3.9094 -3.6653 6.0009 C 0 0 0 0 0 0 -3.7429 -4.6044 7.0367 C 0 0 0 0 0 0 -3.6841 -4.1706 8.3749 C 0 0 0 0 0 0 -3.7874 -2.7982 8.6758 C 0 0 0 0 0 0 -2.3337 3.5680 5.0012 C 0 0 0 0 0 0 -2.1681 4.7490 5.2980 O 0 0 0 0 0 0 -2.0708 3.0406 3.7939 N 0 0 0 0 0 0 -1.5184 3.6226 2.6229 C 0 0 0 0 0 0 -1.1397 4.9817 2.5055 C 0 0 0 0 0 0 -0.6000 5.4637 1.2991 C 0 0 0 0 0 0 -0.4352 4.5957 0.2055 C 0 0 0 0 0 0 -0.8099 3.2435 0.3162 C 0 0 0 0 0 0 -1.3547 2.7454 1.5263 C 0 0 0 0 0 0 -1.7451 1.4328 1.7121 O 0 0 0 0 0 0 -1.5852 0.5258 0.6309 C 0 0 0 0 0 0 -6.1267 1.8275 10.4088 H 0 0 0 0 0 0 -4.5439 1.7718 11.1812 H 0 0 0 0 0 0 -4.9560 3.1098 10.1121 H 0 0 0 0 0 0 -3.6441 3.9436 7.6063 H 0 0 0 0 0 0 -4.1582 -1.5883 5.4982 H 0 0 0 0 0 0 -3.9643 -3.9984 4.9747 H 0 0 0 0 0 0 -3.6661 -5.6574 6.8062 H 0 0 0 0 0 0 -3.5621 -4.8886 9.1728 H 0 0 0 0 0 0 -3.7433 -2.4709 9.7048 H 0 0 0 0 0 0 -2.2791 2.0596 3.6865 H 0 0 0 0 0 0 -1.2518 5.6764 3.3233 H 0 0 0 0 0 0 -0.3130 6.5021 1.2163 H 0 0 0 0 0 0 -0.0206 4.9679 -0.7203 H 0 0 0 0 0 0 -0.6681 2.6092 -0.5447 H 0 0 0 0 0 0 -1.9329 -0.4615 0.9349 H 0 0 0 0 0 0 -0.5377 0.4308 0.3414 H 0 0 0 0 0 0 -2.1745 0.8298 -0.2353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00793967 > 10.2885 > 0.000125754 > 1 > ZINC00793967-348 $$$$ ZINC00793969 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -2.5321 2.1615 -2.3644 C 0 0 0 0 0 0 -1.0442 2.0129 -2.2684 C 0 0 0 0 0 0 -0.2964 0.9389 -1.6987 C 0 0 0 0 0 0 -0.3793 -0.3226 -1.0427 C 0 0 0 0 0 0 0.8697 -0.8463 -0.7767 C 0 0 0 0 0 0 2.1690 0.2258 -1.3166 S 0 0 0 0 0 0 0.9777 1.3450 -1.8923 C 0 0 0 0 0 0 0.9965 2.5740 -2.5300 N 0 0 0 0 0 0 -0.2832 2.9770 -2.7710 N 0 0 0 0 0 0 2.0974 3.3674 -2.9385 C 0 0 0 0 0 0 3.2964 3.3787 -2.1912 C 0 0 0 0 0 0 4.3877 4.1670 -2.6073 C 0 0 0 0 0 0 4.2870 4.9523 -3.7717 C 0 0 0 0 0 0 3.0924 4.9536 -4.5168 C 0 0 0 0 0 0 2.0011 4.1661 -4.1000 C 0 0 0 0 0 0 1.2303 -2.1117 -0.1044 C 0 0 0 0 0 0 0.3827 -2.7261 0.5403 O 0 0 0 0 0 0 2.4882 -2.5461 -0.2718 N 0 0 0 0 0 0 2.9914 -3.6871 0.2604 N 0 0 0 0 0 0 4.2501 -3.9311 0.1357 C 0 0 0 0 0 0 5.2480 -2.9939 -0.4091 C 0 0 0 0 0 0 5.3773 -1.6711 0.0636 C 0 0 0 0 0 0 6.3599 -0.8392 -0.5006 C 0 0 0 0 0 0 7.1955 -1.3679 -1.4991 C 0 0 0 0 0 0 7.0966 -2.6364 -1.9392 N 0 0 0 0 0 0 6.1510 -3.4303 -1.3980 C 0 0 0 0 0 0 -2.8665 3.0704 -1.8643 H 0 0 0 0 0 0 -2.8525 2.2152 -3.4048 H 0 0 0 0 0 0 -3.0437 1.3183 -1.9006 H 0 0 0 0 0 0 -1.3146 -0.8025 -0.7932 H 0 0 0 0 0 0 3.3823 2.7980 -1.2861 H 0 0 0 0 0 0 5.3005 4.1748 -2.0295 H 0 0 0 0 0 0 5.1227 5.5591 -4.0901 H 0 0 0 0 0 0 3.0093 5.5598 -5.4072 H 0 0 0 0 0 0 1.0856 4.1721 -4.6743 H 0 0 0 0 0 0 3.1296 -2.0140 -0.8389 H 0 0 0 0 0 0 4.6115 -4.9103 0.4528 H 0 0 0 0 0 0 4.7320 -1.2955 0.8452 H 0 0 0 0 0 0 6.4832 0.1811 -0.1680 H 0 0 0 0 0 0 7.9645 -0.7591 -1.9515 H 0 0 0 0 0 0 6.1087 -4.4404 -1.7795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 M END > ZINC00793969 > -8.82522 > 0.000132912 > 1 > ZINC00793969-349 $$$$ ZINC00793970 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -7.4852 1.4484 0.3620 C 0 0 0 0 0 0 -6.3458 0.4903 0.1916 C 0 0 0 0 0 0 -4.9589 0.7841 0.0261 C 0 0 0 0 0 0 -3.9884 1.8224 -0.0645 C 0 0 0 0 0 0 -2.7117 1.3205 -0.2171 C 0 0 0 0 0 0 -2.6944 -0.4466 -0.2767 S 0 0 0 0 0 0 -4.4168 -0.4488 -0.0808 C 0 0 0 0 0 0 -5.4049 -1.4148 0.0115 N 0 0 0 0 0 0 -6.6123 -0.8096 0.1960 N 0 0 0 0 0 0 -5.3009 -2.8272 -0.0379 C 0 0 0 0 0 0 -4.3231 -3.4513 -0.8444 C 0 0 0 0 0 0 -4.2246 -4.8564 -0.8850 C 0 0 0 0 0 0 -5.1048 -5.6476 -0.1222 C 0 0 0 0 0 0 -6.0878 -5.0332 0.6771 C 0 0 0 0 0 0 -6.1868 -3.6285 0.7167 C 0 0 0 0 0 0 -1.4343 2.0478 -0.3640 C 0 0 0 0 0 0 -1.4433 3.2398 -0.6658 O 0 0 0 0 0 0 -0.3095 1.3627 -0.1026 N 0 0 0 0 0 0 0.9344 1.8891 -0.1846 N 0 0 0 0 0 0 1.9201 1.1175 0.1004 C 0 0 0 0 0 0 3.3119 1.5797 0.0453 C 0 0 0 0 0 0 4.3592 0.6955 0.3690 C 0 0 0 0 0 0 5.6869 1.1540 0.3110 C 0 0 0 0 0 0 5.9204 2.4858 -0.0700 C 0 0 0 0 0 0 4.9311 3.3422 -0.3819 N 0 0 0 0 0 0 3.6575 2.8985 -0.3250 C 0 0 0 0 0 0 -8.2295 1.3127 -0.4226 H 0 0 0 0 0 0 -7.9800 1.2996 1.3216 H 0 0 0 0 0 0 -7.1415 2.4818 0.3202 H 0 0 0 0 0 0 -4.2354 2.8730 -0.0138 H 0 0 0 0 0 0 -3.6547 -2.8597 -1.4503 H 0 0 0 0 0 0 -3.4778 -5.3278 -1.5073 H 0 0 0 0 0 0 -5.0316 -6.7253 -0.1553 H 0 0 0 0 0 0 -6.7694 -5.6372 1.2583 H 0 0 0 0 0 0 -6.9448 -3.1616 1.3295 H 0 0 0 0 0 0 -0.3696 0.3950 0.1707 H 0 0 0 0 0 0 1.7402 0.0823 0.3956 H 0 0 0 0 0 0 4.1553 -0.3250 0.6596 H 0 0 0 0 0 0 6.5130 0.5019 0.5530 H 0 0 0 0 0 0 6.9273 2.8727 -0.1255 H 0 0 0 0 0 0 2.9021 3.6261 -0.5850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 M END > ZINC00793970 > -10.8265 > 6.16501e-05 > 1 > ZINC00793970-350 $$$$ ZINC00794012 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -10.6569 -2.9617 -0.4012 C 0 0 0 0 0 0 -9.4037 -2.1257 -0.2447 C 0 0 0 0 0 0 -8.1374 -2.6956 -0.4856 C 0 0 0 0 0 0 -6.9717 -1.9178 -0.3475 C 0 0 0 0 0 0 -7.0632 -0.5562 0.0255 C 0 0 0 0 0 0 -8.3324 0.0065 0.2739 C 0 0 0 0 0 0 -9.4976 -0.7718 0.1347 C 0 0 0 0 0 0 -5.9273 0.2729 0.2114 N 0 0 0 0 0 0 -4.7385 0.2157 -0.4094 C 0 0 0 0 0 0 -4.4366 -0.6213 -1.2590 O 0 0 0 0 0 0 -3.7090 1.2658 0.0350 C 0 0 1 0 0 0 -3.4437 0.9491 1.0446 H 0 0 0 0 0 0 -2.3962 1.1956 -0.7827 C 0 0 0 0 0 0 -1.3896 2.2743 -0.4103 C 0 0 0 0 0 0 -0.0621 2.1790 -0.8759 C 0 0 0 0 0 0 0.8720 3.1842 -0.5618 C 0 0 0 0 0 0 0.4818 4.2894 0.2178 C 0 0 0 0 0 0 -0.8432 4.3903 0.6832 C 0 0 0 0 0 0 -1.7842 3.3884 0.3683 C 0 0 0 0 0 0 -3.2098 3.5045 0.8868 C 0 0 0 0 0 0 -4.1746 2.6721 0.1488 N 0 0 1 0 0 0 -5.0961 3.4489 -1.1124 S 0 0 0 0 0 0 -6.2075 2.5700 -1.4974 O 0 0 0 0 0 0 -5.3744 4.8224 -0.6695 O 0 0 0 0 0 0 -4.0192 3.5594 -2.5267 C 0 0 0 0 0 0 -4.0353 2.7369 -3.6227 C 0 0 0 0 0 0 -3.0481 3.0866 -4.5925 C 0 0 0 0 0 0 -2.3060 4.1804 -4.2248 C 0 0 0 0 0 0 -2.8138 4.8106 -2.6774 S 0 0 0 0 0 0 -10.4574 -4.0091 -0.1731 H 0 0 0 0 0 0 -11.4431 -2.6154 0.2702 H 0 0 0 0 0 0 -11.0255 -2.8969 -1.4251 H 0 0 0 0 0 0 -8.0515 -3.7319 -0.7784 H 0 0 0 0 0 0 -6.0138 -2.3823 -0.5291 H 0 0 0 0 0 0 -8.4238 1.0450 0.5576 H 0 0 0 0 0 0 -10.4629 -0.3219 0.3166 H 0 0 0 0 0 0 -6.0708 1.1112 0.7527 H 0 0 0 0 0 0 -1.9294 0.2205 -0.6339 H 0 0 0 0 0 0 -2.5966 1.2649 -1.8506 H 0 0 0 0 0 0 0.2426 1.3373 -1.4814 H 0 0 0 0 0 0 1.8880 3.1086 -0.9215 H 0 0 0 0 0 0 1.1991 5.0610 0.4576 H 0 0 0 0 0 0 -1.1347 5.2429 1.2797 H 0 0 0 0 0 0 -3.2149 3.2058 1.9353 H 0 0 0 0 0 0 -3.5170 4.5505 0.8734 H 0 0 0 0 0 0 -4.7137 1.9039 -3.7438 H 0 0 0 0 0 0 -2.9225 2.5318 -5.5117 H 0 0 0 0 0 0 -1.5002 4.6596 -4.7627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC00794012 > 11_R_21_9_13_12 > -21.7377 > 6.40624e-05 > 1 > 11_R_21_9_13_12 > 21_R_22_11_20 > 11_R_21_9_13_12 > 21_R_22_11_20 > ZINC00794012-351 $$$$ ZINC00794829 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.2033 4.2684 2.9778 C 0 0 0 0 0 0 0.1376 3.3745 2.6912 O 0 0 0 0 0 0 0.0578 2.8460 1.4211 C 0 0 0 0 0 0 0.9829 3.1164 0.3837 C 0 0 0 0 0 0 0.8210 2.5217 -0.8818 C 0 0 0 0 0 0 -0.2591 1.6543 -1.1292 C 0 0 0 0 0 0 -1.1955 1.3787 -0.1053 C 0 0 0 0 0 0 -1.0216 1.9791 1.1601 C 0 0 0 0 0 0 -2.3044 0.5013 -0.2494 N 0 0 0 0 0 0 -2.7937 -0.1098 -1.3425 C 0 0 0 0 0 0 -2.3775 0.0455 -2.4867 O 0 0 0 0 0 0 -3.9694 -1.0571 -1.1046 C 0 0 0 0 0 0 -3.4996 -2.3775 -0.7052 N 0 0 0 0 0 0 -3.3228 -3.4663 -1.5520 C 0 0 0 0 0 0 -3.5372 -3.6763 -2.9275 C 0 0 0 0 0 0 -3.2495 -4.9396 -3.4826 C 0 0 0 0 0 0 -2.7504 -5.9751 -2.6644 C 0 0 0 0 0 0 -2.5297 -5.7527 -1.2882 C 0 0 0 0 0 0 -2.8093 -4.4950 -0.7144 C 0 0 0 0 0 0 -2.6615 -4.0510 0.5824 N 0 0 0 0 0 0 -3.0909 -2.7906 0.5226 C 0 0 0 0 0 0 -3.0403 -1.9307 1.6983 C 0 0 0 0 0 0 -4.0336 -1.1693 2.2661 C 0 0 0 0 0 0 -3.5936 -0.3848 3.3366 N 0 0 0 0 0 0 -2.3113 -0.6175 3.6265 C 0 0 0 0 0 0 -1.5294 -1.7724 2.5608 S 0 0 0 0 0 0 2.1731 3.7818 2.8646 H 0 0 0 0 0 0 1.1650 5.1523 2.3397 H 0 0 0 0 0 0 1.1227 4.6049 4.0113 H 0 0 0 0 0 0 1.8263 3.7731 0.5322 H 0 0 0 0 0 0 1.5315 2.7275 -1.6690 H 0 0 0 0 0 0 -0.3392 1.2100 -2.1098 H 0 0 0 0 0 0 -1.7238 1.7813 1.9566 H 0 0 0 0 0 0 -2.7906 0.2951 0.6086 H 0 0 0 0 0 0 -4.6501 -0.6555 -0.3560 H 0 0 0 0 0 0 -4.5477 -1.1464 -2.0246 H 0 0 0 0 0 0 -3.9046 -2.8759 -3.5520 H 0 0 0 0 0 0 -3.4056 -5.1147 -4.5391 H 0 0 0 0 0 0 -2.5287 -6.9419 -3.0956 H 0 0 0 0 0 0 -2.1395 -6.5380 -0.6596 H 0 0 0 0 0 0 -5.0648 -1.0990 1.9509 H 0 0 0 0 0 0 -1.8240 -0.1045 4.4441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC00794829 > 4.53493 > 0.000110859 > 1 > ZINC00794829-352 $$$$ ZINC00794829 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.1518 4.3695 2.9149 C 0 0 0 0 0 0 0.0956 3.4619 2.6325 O 0 0 0 0 0 0 0.0065 2.9469 1.3581 C 0 0 0 0 0 0 0.9374 3.2068 0.3231 C 0 0 0 0 0 0 0.7613 2.6306 -0.9494 C 0 0 0 0 0 0 -0.3354 1.7860 -1.2035 C 0 0 0 0 0 0 -1.2668 1.5089 -0.1764 C 0 0 0 0 0 0 -1.0902 2.1043 1.0905 C 0 0 0 0 0 0 -2.4022 0.6730 -0.3456 N 0 0 0 0 0 0 -2.6032 -0.3079 -1.2397 C 0 0 0 0 0 0 -1.8234 -0.6320 -2.1316 O 0 0 0 0 0 0 -3.8664 -1.1428 -1.0425 C 0 0 0 0 0 0 -3.4861 -2.4958 -0.6004 N 0 0 0 0 0 0 -3.3380 -3.5291 -1.5317 C 0 0 0 0 0 0 -3.5288 -3.5842 -2.9102 C 0 0 0 0 0 0 -3.2810 -4.8209 -3.5436 C 0 0 0 0 0 0 -2.8621 -5.9513 -2.8094 C 0 0 0 0 0 0 -2.6609 -5.8895 -1.4114 C 0 0 0 0 0 0 -2.8983 -4.6610 -0.7956 C 0 0 0 0 0 0 -3.0944 -2.9447 0.6155 C 0 0 0 0 0 0 -2.9992 -2.1253 1.8101 C 0 0 0 0 0 0 -4.0048 -1.5867 2.5758 C 0 0 0 0 0 0 -3.5357 -0.7641 3.6027 N 0 0 0 0 0 0 -2.2029 -0.6905 3.6214 C 0 0 0 0 0 0 -1.4186 -1.6226 2.3564 S 0 0 0 0 0 0 2.1270 3.8938 2.8034 H 0 0 0 0 0 0 1.1037 5.2504 2.2730 H 0 0 0 0 0 0 1.0681 4.7100 3.9469 H 0 0 0 0 0 0 1.7930 3.8468 0.4775 H 0 0 0 0 0 0 1.4712 2.8392 -1.7368 H 0 0 0 0 0 0 -0.4449 1.3697 -2.1942 H 0 0 0 0 0 0 -1.7960 1.9166 1.8861 H 0 0 0 0 0 0 -3.1171 0.7802 0.3563 H 0 0 0 0 0 0 -4.5202 -0.7033 -0.2880 H 0 0 0 0 0 0 -4.4391 -1.1895 -1.9682 H 0 0 0 0 0 0 -3.8252 -2.7175 -3.4851 H 0 0 0 0 0 0 -3.4084 -4.8980 -4.6179 H 0 0 0 0 0 0 -2.6805 -6.8814 -3.3367 H 0 0 0 0 0 0 -2.3247 -6.7607 -0.8660 H 0 0 0 0 0 0 -5.0709 -1.7128 2.4470 H 0 0 0 0 0 0 -1.6890 -0.0899 4.3607 H 0 0 0 0 0 0 -2.7627 -4.2563 0.5383 N 0 3 0 0 0 0 -2.4360 -4.7965 1.3278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 42 2 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC00794829 > 31.2895 > 0.000123552 > 1 > ZINC00794829-353 $$$$ ZINC00794835 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.8445 1.1919 -3.0022 C 0 0 0 0 0 0 -4.9010 2.0851 -3.6339 C 0 0 0 0 0 0 -5.3941 1.7650 -4.9152 C 0 0 0 0 0 0 -6.3687 2.5758 -5.5229 C 0 0 0 0 0 0 -6.8652 3.7047 -4.8473 C 0 0 0 0 0 0 -6.3889 4.0376 -3.5624 C 0 0 0 0 0 0 -5.3816 3.2363 -2.9616 C 0 0 0 0 0 0 -4.8796 3.5009 -1.6646 N 0 0 0 0 0 0 -4.1429 4.5601 -1.2950 C 0 0 0 0 0 0 -3.9901 5.5685 -1.9774 O 0 0 0 0 0 0 -3.4687 4.4734 0.0750 C 0 0 0 0 0 0 -2.7657 3.2063 0.2333 N 0 0 0 0 0 0 -3.3206 2.0265 0.7153 C 0 0 0 0 0 0 -4.6062 1.6734 1.1698 C 0 0 0 0 0 0 -4.8480 0.3449 1.5730 C 0 0 0 0 0 0 -3.8109 -0.6101 1.5215 C 0 0 0 0 0 0 -2.5250 -0.2435 1.0700 C 0 0 0 0 0 0 -2.2623 1.0800 0.6615 C 0 0 0 0 0 0 -1.1102 1.6580 0.1800 N 0 0 0 0 0 0 -1.4703 2.9201 -0.0684 C 0 0 0 0 0 0 -0.4881 3.8791 -0.5708 C 0 0 0 0 0 0 -0.6020 4.8359 -1.5542 C 0 0 0 0 0 0 0.5663 5.5788 -1.7592 N 0 0 0 0 0 0 1.5513 5.1812 -0.9537 C 0 0 0 0 0 0 1.1163 3.8682 0.1253 S 0 0 0 0 0 0 -6.9901 5.2431 -2.8590 C 0 0 0 0 0 0 -4.2269 0.7296 -2.0918 H 0 0 0 0 0 0 -3.5403 0.3938 -3.6796 H 0 0 0 0 0 0 -2.9543 1.7700 -2.7515 H 0 0 0 0 0 0 -5.0257 0.8967 -5.4418 H 0 0 0 0 0 0 -6.7406 2.3286 -6.5067 H 0 0 0 0 0 0 -7.6217 4.3135 -5.3206 H 0 0 0 0 0 0 -4.8301 2.7072 -1.0456 H 0 0 0 0 0 0 -4.2209 4.5718 0.8577 H 0 0 0 0 0 0 -2.7708 5.3011 0.2068 H 0 0 0 0 0 0 -5.3982 2.4055 1.2233 H 0 0 0 0 0 0 -5.8284 0.0541 1.9287 H 0 0 0 0 0 0 -4.0003 -1.6284 1.8345 H 0 0 0 0 0 0 -1.7270 -0.9695 1.0312 H 0 0 0 0 0 0 -1.4647 5.0543 -2.1656 H 0 0 0 0 0 0 2.5222 5.6539 -0.9926 H 0 0 0 0 0 0 -6.3566 6.1181 -3.0054 H 0 0 0 0 0 0 -7.9795 5.4744 -3.2535 H 0 0 0 0 0 0 -7.0964 5.0662 -1.7892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00794835 > -5.32756 > 0.000127441 > 1 > ZINC00794835-354 $$$$ ZINC00794835 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -7.7858 2.2148 -2.1126 C 0 0 0 0 0 0 -7.0891 2.9422 -3.2498 C 0 0 0 0 0 0 -7.6807 2.9355 -4.5295 C 0 0 0 0 0 0 -7.0596 3.5988 -5.6019 C 0 0 0 0 0 0 -5.8486 4.2830 -5.3983 C 0 0 0 0 0 0 -5.2445 4.3060 -4.1244 C 0 0 0 0 0 0 -5.8562 3.6110 -3.0467 C 0 0 0 0 0 0 -5.3032 3.6297 -1.7419 N 0 0 0 0 0 0 -4.1603 3.0397 -1.3672 C 0 0 0 0 0 0 -3.3957 2.4605 -2.1402 O 0 0 0 0 0 0 -3.8005 3.1344 0.1206 C 0 0 0 0 0 0 -2.4770 2.5401 0.3868 N 0 0 0 0 0 0 -2.3594 1.2055 0.7861 C 0 0 0 0 0 0 -3.3061 0.2284 1.0871 C 0 0 0 0 0 0 -2.8183 -1.0431 1.4596 C 0 0 0 0 0 0 -1.4337 -1.3094 1.5251 C 0 0 0 0 0 0 -0.4767 -0.3170 1.2138 C 0 0 0 0 0 0 -0.9666 0.9339 0.8406 C 0 0 0 0 0 0 -1.2383 3.0425 0.1684 C 0 0 0 0 0 0 -0.9539 4.3581 -0.3733 C 0 0 0 0 0 0 -0.9790 4.7669 -1.6848 C 0 0 0 0 0 0 -0.6788 6.1221 -1.8473 N 0 0 0 0 0 0 -0.4419 6.7254 -0.6807 C 0 0 0 0 0 0 -0.5669 5.6648 0.7153 S 0 0 0 0 0 0 -3.9559 5.0932 -3.9527 C 0 0 0 0 0 0 -8.0782 2.9173 -1.3323 H 0 0 0 0 0 0 -8.6861 1.7065 -2.4591 H 0 0 0 0 0 0 -7.1248 1.4631 -1.6810 H 0 0 0 0 0 0 -8.6157 2.4212 -4.6997 H 0 0 0 0 0 0 -7.5166 3.5896 -6.5813 H 0 0 0 0 0 0 -5.3886 4.7986 -6.2291 H 0 0 0 0 0 0 -5.8927 4.0150 -1.0221 H 0 0 0 0 0 0 -4.5599 2.6522 0.7351 H 0 0 0 0 0 0 -3.7615 4.1837 0.4170 H 0 0 0 0 0 0 -4.3683 0.4162 1.0287 H 0 0 0 0 0 0 -3.5237 -1.8326 1.6950 H 0 0 0 0 0 0 -1.1020 -2.3012 1.8125 H 0 0 0 0 0 0 0.5808 -0.5396 1.2559 H 0 0 0 0 0 0 -1.2069 4.1645 -2.5535 H 0 0 0 0 0 0 -0.1981 7.7787 -0.6422 H 0 0 0 0 0 0 -3.0995 4.4240 -4.0273 H 0 0 0 0 0 0 -3.8552 5.8540 -4.7271 H 0 0 0 0 0 0 -3.9215 5.6021 -2.9898 H 0 0 0 0 0 0 -0.3039 2.1023 0.4482 N 0 3 0 0 0 0 0.6887 2.2566 0.3378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 44 2 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC00794835 > 22.9711 > 7.91091e-05 > 1 > ZINC00794835-355 $$$$ ZINC00794850 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -2.0138 3.9414 6.9940 C 0 0 0 0 0 0 -1.6259 3.3190 5.6687 C 0 0 0 0 0 0 -2.5085 2.4348 5.0173 C 0 0 0 0 0 0 -2.1528 1.8552 3.7842 C 0 0 0 0 0 0 -0.9031 2.1528 3.1898 C 0 0 0 0 0 0 -0.0289 3.0476 3.8431 C 0 0 0 0 0 0 -0.3854 3.6262 5.0761 C 0 0 0 0 0 0 -0.4718 1.6329 1.9406 N 0 0 0 0 0 0 -0.9763 0.6307 1.1994 C 0 0 0 0 0 0 -1.9214 -0.0824 1.5232 O 0 0 0 0 0 0 -0.2843 0.3784 -0.1401 C 0 0 0 0 0 0 -0.8481 1.2233 -1.1851 N 0 0 0 0 0 0 -1.8166 0.8398 -2.1064 C 0 0 0 0 0 0 -2.5005 -0.3650 -2.3576 C 0 0 0 0 0 0 -3.4447 -0.4138 -3.4031 C 0 0 0 0 0 0 -3.6980 0.7349 -4.1821 C 0 0 0 0 0 0 -3.0144 1.9410 -3.9172 C 0 0 0 0 0 0 -2.0676 2.0107 -2.8740 C 0 0 0 0 0 0 -1.3009 3.0678 -2.4319 N 0 0 0 0 0 0 -0.5987 2.5355 -1.4318 C 0 0 0 0 0 0 0.3082 3.3560 -0.6394 C 0 0 0 0 0 0 1.6300 3.1448 -0.3278 C 0 0 0 0 0 0 2.1558 4.0959 0.5524 N 0 0 0 0 0 0 1.2712 5.0582 0.8251 C 0 0 0 0 0 0 -0.2988 4.8297 0.0750 S 0 0 0 0 0 0 -2.6484 3.2663 7.5690 H 0 0 0 0 0 0 -1.1314 4.1648 7.5943 H 0 0 0 0 0 0 -2.5613 4.8694 6.8278 H 0 0 0 0 0 0 -3.4662 2.1965 5.4570 H 0 0 0 0 0 0 -2.8618 1.1923 3.3119 H 0 0 0 0 0 0 0.9278 3.2963 3.4067 H 0 0 0 0 0 0 0.2978 4.3060 5.5643 H 0 0 0 0 0 0 0.3385 2.0887 1.5531 H 0 0 0 0 0 0 -0.4155 -0.6682 -0.4163 H 0 0 0 0 0 0 0.7896 0.5397 -0.0638 H 0 0 0 0 0 0 -2.3145 -1.2366 -1.7485 H 0 0 0 0 0 0 -3.9812 -1.3316 -3.6053 H 0 0 0 0 0 0 -4.4255 0.6932 -4.9814 H 0 0 0 0 0 0 -3.2108 2.8251 -4.5036 H 0 0 0 0 0 0 2.2561 2.3273 -0.6552 H 0 0 0 0 0 0 1.5304 5.8847 1.4719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC00794850 > -0.399043 > 9.44752e-05 > 1 > ZINC00794850-356 $$$$ ZINC00794850 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.0725 3.7418 7.1576 C 0 0 0 0 0 0 -1.6590 3.1518 5.8248 C 0 0 0 0 0 0 -2.5410 2.3097 5.1196 C 0 0 0 0 0 0 -2.1577 1.7540 3.8839 C 0 0 0 0 0 0 -0.8839 2.0404 3.3363 C 0 0 0 0 0 0 -0.0013 2.8755 4.0548 C 0 0 0 0 0 0 -0.3861 3.4304 5.2901 C 0 0 0 0 0 0 -0.4140 1.5178 2.1012 N 0 0 0 0 0 0 -1.1021 0.9512 1.0967 C 0 0 0 0 0 0 -2.3168 0.7687 1.0747 O 0 0 0 0 0 0 -0.2970 0.5982 -0.1533 C 0 0 0 0 0 0 -0.7959 1.3855 -1.2939 N 0 0 0 0 0 0 -1.7950 0.8701 -2.1264 C 0 0 0 0 0 0 -2.4554 -0.3558 -2.1505 C 0 0 0 0 0 0 -3.4317 -0.5391 -3.1530 C 0 0 0 0 0 0 -3.7205 0.4751 -4.0912 C 0 0 0 0 0 0 -3.0535 1.7212 -4.0589 C 0 0 0 0 0 0 -2.0982 1.8974 -3.0583 C 0 0 0 0 0 0 -0.5514 2.6684 -1.6482 C 0 0 0 0 0 0 0.3505 3.5638 -0.9476 C 0 0 0 0 0 0 1.7239 3.5992 -0.9616 C 0 0 0 0 0 0 2.2597 4.5596 -0.1001 N 0 0 0 0 0 0 1.3114 5.2382 0.5496 C 0 0 0 0 0 0 -0.3248 4.7349 0.1572 S 0 0 0 0 0 0 -1.8041 3.0644 7.9687 H 0 0 0 0 0 0 -1.5795 4.6985 7.3325 H 0 0 0 0 0 0 -3.1496 3.9086 7.1929 H 0 0 0 0 0 0 -3.5158 2.0801 5.5259 H 0 0 0 0 0 0 -2.8588 1.1034 3.3838 H 0 0 0 0 0 0 0.9814 3.1029 3.6682 H 0 0 0 0 0 0 0.3014 4.0671 5.8287 H 0 0 0 0 0 0 0.5735 1.6341 1.9419 H 0 0 0 0 0 0 -0.3742 -0.4679 -0.3659 H 0 0 0 0 0 0 0.7628 0.8194 -0.0196 H 0 0 0 0 0 0 -2.2595 -1.1280 -1.4192 H 0 0 0 0 0 0 -3.9753 -1.4767 -3.1943 H 0 0 0 0 0 0 -4.4805 0.2930 -4.8432 H 0 0 0 0 0 0 -3.2977 2.4935 -4.7754 H 0 0 0 0 0 0 2.3935 2.9727 -1.5344 H 0 0 0 0 0 0 1.5696 6.0186 1.2532 H 0 0 0 0 0 0 -1.2985 2.9992 -2.7295 N 0 3 0 0 0 0 -1.2803 3.9126 -3.1620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 41 2 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC00794850 > 26.3229 > 0.000107547 > 1 > ZINC00794850-357 $$$$ ZINC00795104 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.5596 -2.6858 1.8505 C 0 0 0 0 0 0 2.5781 -1.4992 0.9080 C 0 0 0 0 0 0 3.1019 -1.5958 -0.3990 C 0 0 0 0 0 0 3.1127 -0.4833 -1.2719 C 0 0 0 0 0 0 3.6538 -0.6734 -2.5606 C 0 0 0 0 0 0 3.6929 0.3829 -3.4769 C 0 0 0 0 0 0 3.1842 1.6265 -3.0889 C 0 0 0 0 0 0 2.6469 1.8058 -1.8000 C 0 0 0 0 0 0 2.5827 0.7686 -0.8227 C 0 0 0 0 0 0 2.0742 0.8223 0.4907 N 0 0 0 0 0 0 2.0681 -0.2392 1.3050 C 0 0 0 0 0 0 1.5248 0.1155 2.4734 N 0 0 0 0 0 0 1.1875 1.4704 2.3553 N 0 0 0 0 0 0 1.5352 1.8783 1.1279 C 0 0 0 0 0 0 1.2966 3.5418 0.5747 S 0 0 0 0 0 0 0.1054 4.1036 1.8416 C 0 0 0 0 0 0 -0.4128 5.5258 1.6326 C 0 0 0 0 0 0 -1.4823 5.8528 2.1399 O 0 0 0 0 0 0 0.3588 6.3375 0.8881 N 0 0 0 0 0 0 0.1625 7.6947 0.5155 C 0 0 0 0 0 0 0.9469 8.1905 -0.5484 C 0 0 0 0 0 0 0.8205 9.5295 -0.9667 C 0 0 0 0 0 0 -0.0871 10.3877 -0.3195 C 0 0 0 0 0 0 -0.8657 9.9066 0.7489 C 0 0 0 0 0 0 -0.7413 8.5680 1.1692 C 0 0 0 0 0 0 -0.2401 12.0269 -0.8322 Cl 0 0 0 0 0 0 1.5351 -2.9104 2.1488 H 0 0 0 0 0 0 2.9864 -3.5750 1.3869 H 0 0 0 0 0 0 3.1317 -2.4575 2.7503 H 0 0 0 0 0 0 3.5002 -2.5421 -0.7350 H 0 0 0 0 0 0 4.0430 -1.6379 -2.8540 H 0 0 0 0 0 0 4.1061 0.2401 -4.4654 H 0 0 0 0 0 0 3.2028 2.4541 -3.7836 H 0 0 0 0 0 0 2.2818 2.7959 -1.6093 H 0 0 0 0 0 0 -0.7474 3.4234 1.8554 H 0 0 0 0 0 0 0.5692 4.0540 2.8273 H 0 0 0 0 0 0 1.1650 5.8749 0.4944 H 0 0 0 0 0 0 1.6494 7.5478 -1.0586 H 0 0 0 0 0 0 1.4196 9.9014 -1.7846 H 0 0 0 0 0 0 -1.5589 10.5662 1.2497 H 0 0 0 0 0 0 -1.3467 8.2384 2.0002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00795104 > 26.1342 > 0.000136384 > 1 > ZINC00795104-358 $$$$ ZINC00795841 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 7.1634 -7.4865 0.7698 C 0 0 0 0 0 0 7.3607 -6.0155 0.5631 C 0 0 0 0 0 0 6.3686 -5.0061 0.3794 C 0 0 0 0 0 0 4.9714 -4.7452 0.2906 C 0 0 0 0 0 0 4.7098 -3.4024 0.1078 C 0 0 0 0 0 0 6.1924 -2.4429 0.0149 S 0 0 0 0 0 0 7.1186 -3.8908 0.2411 C 0 0 0 0 0 0 8.4643 -4.2053 0.3332 N 0 0 0 0 0 0 8.6010 -5.5445 0.5488 N 0 0 0 0 0 0 9.6012 -3.3625 0.2573 C 0 0 0 0 0 0 9.5976 -2.2175 -0.5705 C 0 0 0 0 0 0 10.7311 -1.3831 -0.6369 C 0 0 0 0 0 0 11.8777 -1.6891 0.1211 C 0 0 0 0 0 0 11.8924 -2.8333 0.9414 C 0 0 0 0 0 0 10.7593 -3.6679 1.0069 C 0 0 0 0 0 0 3.4109 -2.7170 -0.0516 C 0 0 0 0 0 0 2.4209 -3.3753 -0.3607 O 0 0 0 0 0 0 3.3893 -1.4028 0.2352 N 0 0 0 0 0 0 2.3089 -0.4811 0.1600 C 0 0 0 0 0 0 2.4419 0.7279 0.8753 C 0 0 0 0 0 0 1.4259 1.7012 0.8297 C 0 0 0 0 0 0 0.2689 1.4846 0.0600 C 0 0 0 0 0 0 0.1193 0.2686 -0.6555 C 0 0 0 0 0 0 1.1429 -0.6980 -0.6147 C 0 0 0 0 0 0 -1.0074 0.0161 -1.4052 O 0 0 0 0 0 0 -2.1147 0.8566 -1.1028 C 0 0 0 0 0 0 -1.6425 2.3170 -1.0322 C 0 0 0 0 0 0 -0.6986 2.4625 0.0234 O 0 0 0 0 0 0 7.6725 -8.0608 -0.0042 H 0 0 0 0 0 0 7.5598 -7.8014 1.7350 H 0 0 0 0 0 0 6.1066 -7.7509 0.7403 H 0 0 0 0 0 0 4.2177 -5.5158 0.3635 H 0 0 0 0 0 0 8.7346 -1.9799 -1.1729 H 0 0 0 0 0 0 10.7233 -0.5112 -1.2748 H 0 0 0 0 0 0 12.7481 -1.0508 0.0684 H 0 0 0 0 0 0 12.7726 -3.0748 1.5193 H 0 0 0 0 0 0 10.7766 -4.5462 1.6363 H 0 0 0 0 0 0 4.2583 -1.0315 0.5820 H 0 0 0 0 0 0 3.3224 0.9212 1.4702 H 0 0 0 0 0 0 1.5351 2.6238 1.3800 H 0 0 0 0 0 0 1.0077 -1.6022 -1.1886 H 0 0 0 0 0 0 -2.8706 0.7378 -1.8791 H 0 0 0 0 0 0 -2.5679 0.5484 -0.1594 H 0 0 0 0 0 0 -1.1920 2.6246 -1.9770 H 0 0 0 0 0 0 -2.4866 2.9808 -0.8450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00795841 > 23.0977 > 7.35602e-05 > 1 > ZINC00795841-359 $$$$ ZINC00796555 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -6.8423 10.4238 6.9600 C 0 0 0 0 0 0 -6.7703 9.5990 8.0979 C 0 0 0 0 0 0 -6.3123 8.2724 7.9799 C 0 0 0 0 0 0 -5.9288 7.7538 6.7238 C 0 0 0 0 0 0 -5.9934 8.5941 5.5853 C 0 0 0 0 0 0 -6.4517 9.9204 5.7053 C 0 0 0 0 0 0 -5.4600 6.4115 6.6905 N 0 0 0 0 0 0 -5.3353 5.5794 5.6422 C 0 0 0 0 0 0 -5.6484 5.8551 4.4870 O 0 0 0 0 0 0 -4.7775 4.1825 5.9464 C 0 0 1 0 0 0 -4.5327 4.1082 7.0065 H 0 0 0 0 0 0 -5.7935 3.0938 5.5587 C 0 0 0 0 0 0 -5.1953 2.4661 4.3134 C 0 0 0 0 0 0 -5.7870 1.5953 3.6788 O 0 0 0 0 0 0 -3.9834 2.9756 4.0422 N 0 0 0 0 0 0 -3.5278 3.8663 5.0994 C 0 0 0 0 0 0 -3.1317 2.5750 2.9763 C 0 0 0 0 0 0 -1.8734 2.0036 3.3004 C 0 0 0 0 0 0 -0.9811 1.5885 2.2911 C 0 0 0 0 0 0 -1.3584 1.7626 0.9510 C 0 0 0 0 0 0 -2.5866 2.3447 0.6342 C 0 0 0 0 0 0 -3.5077 2.7714 1.6162 C 0 0 0 0 0 0 -4.6989 3.3732 1.1351 C 0 0 0 0 0 0 -4.9516 3.5137 -0.2492 C 0 0 0 0 0 0 -4.0135 3.0612 -1.1994 C 0 0 0 0 0 0 -2.8239 2.4757 -0.7363 C 0 0 0 0 0 0 -1.6245 1.9056 -1.4583 C 0 0 0 0 0 0 -0.6607 1.4431 -0.3517 C 0 0 0 0 0 0 -7.1942 11.4417 7.0487 H 0 0 0 0 0 0 -7.0677 9.9847 9.0622 H 0 0 0 0 0 0 -6.2664 7.6569 8.8663 H 0 0 0 0 0 0 -5.6909 8.2479 4.6083 H 0 0 0 0 0 0 -6.5008 10.5517 4.8299 H 0 0 0 0 0 0 -5.2306 6.0155 7.5869 H 0 0 0 0 0 0 -5.8847 2.3347 6.3348 H 0 0 0 0 0 0 -6.7910 3.4786 5.3393 H 0 0 0 0 0 0 -2.7704 3.3687 5.7051 H 0 0 0 0 0 0 -3.0716 4.7587 4.6656 H 0 0 0 0 0 0 -1.5906 1.8612 4.3324 H 0 0 0 0 0 0 -0.0297 1.1438 2.5431 H 0 0 0 0 0 0 -5.4405 3.7377 1.8298 H 0 0 0 0 0 0 -5.8726 3.9718 -0.5787 H 0 0 0 0 0 0 -4.2041 3.1666 -2.2572 H 0 0 0 0 0 0 -1.1714 2.6698 -2.0902 H 0 0 0 0 0 0 -1.9343 1.0735 -2.0911 H 0 0 0 0 0 0 -0.4632 0.3728 -0.4161 H 0 0 0 0 0 0 0.2904 1.9735 -0.4039 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00796555 > 10_S_8_16_12_11 > 40.2646 > 9.23647e-05 > 1 > 10_S_8_16_12_11 > 10_S_8_16_12_11 > ZINC00796555-360 $$$$ ZINC00799092 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 8.5641 3.7964 6.6557 C 0 0 0 0 0 0 7.5066 3.4702 5.5998 C 0 0 0 0 0 0 8.0744 3.6888 4.3166 O 0 0 0 0 0 0 7.2872 3.4690 3.2077 C 0 0 0 0 0 0 7.8730 3.7164 1.9516 C 0 0 0 0 0 0 7.1429 3.5233 0.7637 C 0 0 0 0 0 0 5.8063 3.0820 0.8100 C 0 0 0 0 0 0 5.2172 2.8188 2.0672 C 0 0 0 0 0 0 5.9470 3.0138 3.2555 C 0 0 0 0 0 0 5.1519 2.9133 -0.3592 N 0 0 0 0 0 0 3.8298 2.5114 -0.5540 C 0 0 0 0 0 0 2.7039 3.0843 -0.0276 C 0 0 0 0 0 0 1.3974 2.3972 -0.1991 C 0 0 0 0 0 0 0.3161 2.8015 0.6213 C 0 0 0 0 0 0 -0.8978 2.1041 0.4330 C 0 0 0 0 0 0 -1.0079 1.0646 -0.5050 C 0 0 0 0 0 0 0.1116 0.6765 -1.2598 C 0 0 0 0 0 0 1.3642 1.3238 -1.1161 C 0 0 0 0 0 0 2.5394 0.8919 -1.7986 N 0 0 0 0 0 0 3.7715 1.3622 -1.4721 C 0 0 0 0 0 0 4.8032 0.8715 -1.9456 O 0 0 0 0 0 0 2.4165 -0.1591 -2.8215 C 0 0 0 0 0 0 0.4248 3.8686 1.6458 C 0 0 0 0 0 0 -0.4387 4.0335 2.5108 O 0 0 0 0 0 0 1.5995 4.7641 1.5117 C 0 0 0 0 0 0 2.6773 4.4250 0.6495 C 0 0 0 0 0 0 3.6720 5.4137 0.4318 C 0 0 0 0 0 0 3.6596 6.6408 1.1197 C 0 0 0 0 0 0 2.6291 6.9258 2.0283 C 0 0 0 0 0 0 1.5945 5.9935 2.2118 C 0 0 0 0 0 0 8.8871 4.8345 6.5754 H 0 0 0 0 0 0 8.1729 3.6429 7.6613 H 0 0 0 0 0 0 9.4426 3.1621 6.5360 H 0 0 0 0 0 0 6.6342 4.1095 5.7447 H 0 0 0 0 0 0 7.1919 2.4307 5.7050 H 0 0 0 0 0 0 8.8951 4.0614 1.9013 H 0 0 0 0 0 0 7.6181 3.7277 -0.1844 H 0 0 0 0 0 0 4.2008 2.4648 2.1398 H 0 0 0 0 0 0 5.4525 2.8054 4.1911 H 0 0 0 0 0 0 5.7392 2.4964 -1.0764 H 0 0 0 0 0 0 -1.7627 2.3698 1.0257 H 0 0 0 0 0 0 -1.9485 0.5464 -0.6273 H 0 0 0 0 0 0 -0.0112 -0.1556 -1.9364 H 0 0 0 0 0 0 1.6008 0.0668 -3.5081 H 0 0 0 0 0 0 3.3039 -0.2769 -3.4454 H 0 0 0 0 0 0 2.2195 -1.1215 -2.3488 H 0 0 0 0 0 0 4.4705 5.2532 -0.2743 H 0 0 0 0 0 0 4.4440 7.3632 0.9461 H 0 0 0 0 0 0 2.6160 7.8667 2.5596 H 0 0 0 0 0 0 0.7781 6.2380 2.8776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 26 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00799092 > 56.9671 > 7.44152e-05 > 1 > ZINC00799092-361 $$$$ ZINC00801899 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 2.0003 -5.6144 -2.9051 C 0 0 0 0 0 0 2.9076 -6.6854 -2.7996 C 0 0 0 0 0 0 3.6805 -6.8412 -1.6322 C 0 0 0 0 0 0 3.5687 -5.9210 -0.5673 C 0 0 0 0 0 0 2.6494 -4.8572 -0.6800 C 0 0 0 0 0 0 1.8680 -4.7026 -1.8414 C 0 0 0 0 0 0 4.3423 -6.0986 0.6696 C 0 0 0 0 0 0 3.8403 -6.5375 1.9273 C 0 0 0 0 0 0 5.1102 -6.6479 3.1672 S 0 0 0 0 0 0 6.2899 -6.0866 1.9726 C 0 0 0 0 0 0 5.6748 -5.8643 0.7701 N 0 0 0 0 0 0 6.5896 -5.4057 -0.0931 C 0 0 0 0 0 0 7.7720 -5.3725 0.5324 N 0 0 0 0 0 0 7.5655 -5.8108 1.8522 N 0 0 0 0 0 0 6.3720 -4.8848 -1.7627 S 0 0 0 0 0 0 6.6024 -3.1140 -1.4526 C 0 0 0 0 0 0 5.3782 -2.5031 -0.7781 C 0 0 0 0 0 0 5.2779 -2.5460 0.4459 O 0 0 0 0 0 0 4.4475 -1.9998 -1.6068 N 0 0 0 0 0 0 3.2051 -1.3787 -1.3026 C 0 0 0 0 0 0 2.8692 -0.8703 -0.0245 C 0 0 0 0 0 0 1.6155 -0.2678 0.1932 C 0 0 0 0 0 0 0.6862 -0.1566 -0.8567 C 0 0 0 0 0 0 1.0110 -0.6721 -2.1374 C 0 0 0 0 0 0 2.2717 -1.2592 -2.3544 C 0 0 0 0 0 0 0.1185 -0.6074 -3.1832 O 0 0 0 0 0 0 -1.2230 -0.3306 -2.7950 C 0 0 0 0 0 0 -1.2378 0.8285 -1.7861 C 0 0 0 0 0 0 -0.5263 0.4467 -0.6141 O 0 0 0 0 0 0 1.4027 -5.4960 -3.7976 H 0 0 0 0 0 0 3.0088 -7.3909 -3.6116 H 0 0 0 0 0 0 4.3707 -7.6691 -1.5558 H 0 0 0 0 0 0 2.5466 -4.1489 0.1307 H 0 0 0 0 0 0 1.1669 -3.8834 -1.9135 H 0 0 0 0 0 0 2.8146 -6.7974 2.1564 H 0 0 0 0 0 0 6.8017 -2.6098 -2.3979 H 0 0 0 0 0 0 7.4806 -2.9578 -0.8245 H 0 0 0 0 0 0 4.6312 -2.1504 -2.5862 H 0 0 0 0 0 0 3.5577 -0.9220 0.8055 H 0 0 0 0 0 0 1.3684 0.1204 1.1701 H 0 0 0 0 0 0 2.5016 -1.6408 -3.3381 H 0 0 0 0 0 0 -1.8008 -0.0702 -3.6818 H 0 0 0 0 0 0 -1.6762 -1.2249 -2.3646 H 0 0 0 0 0 0 -0.7886 1.7244 -2.2173 H 0 0 0 0 0 0 -2.2620 1.0806 -1.5111 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00801899 > 13.4136 > 0.000142426 > 1 > ZINC00801899-362 $$$$ ZINC00802642 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.5681 5.3101 -0.0786 C 0 0 0 0 0 0 -4.9284 4.7170 1.1777 C 0 0 0 0 0 0 -3.5797 5.1563 1.2410 O 0 0 0 0 0 0 -2.8081 4.7427 2.3077 C 0 0 0 0 0 0 -3.2610 3.8979 3.3509 C 0 0 0 0 0 0 -2.4007 3.5335 4.4109 C 0 0 0 0 0 0 -1.0702 4.0103 4.4162 C 0 0 0 0 0 0 -0.6119 4.8475 3.3827 C 0 0 0 0 0 0 -1.4807 5.2091 2.3391 C 0 0 0 0 0 0 -1.0532 6.0201 1.3342 O 0 0 0 0 0 0 -2.9296 2.6307 5.5251 C 0 0 1 0 0 0 -3.9835 2.4221 5.3325 H 0 0 0 0 0 0 -2.2642 1.3324 5.5182 N 0 0 0 0 0 0 -1.1413 1.1151 6.2225 C 0 0 0 0 0 0 -0.2773 0.0565 5.8786 C 0 0 0 0 0 0 0.9116 -0.1438 6.6062 C 0 0 0 0 0 0 1.2361 0.7108 7.6776 C 0 0 0 0 0 0 0.3685 1.7650 8.0252 C 0 0 0 0 0 0 -0.8260 1.9739 7.3002 C 0 0 0 0 0 0 -1.7773 3.0779 7.6847 C 0 0 0 0 0 0 -1.5549 3.7720 8.6829 O 0 0 0 0 0 0 -2.8541 3.2394 6.8727 N 0 0 0 0 0 0 -3.9151 4.1015 7.2678 C 0 0 0 0 0 0 -4.1724 5.3026 6.5669 C 0 0 0 0 0 0 -5.2298 6.1423 6.9672 C 0 0 0 0 0 0 -6.0367 5.7859 8.0650 C 0 0 0 0 0 0 -5.7867 4.5874 8.7615 C 0 0 0 0 0 0 -4.7311 3.7452 8.3647 C 0 0 0 0 0 0 -4.5226 2.5803 9.0234 F 0 0 0 0 0 0 -6.6088 4.9994 -0.1707 H 0 0 0 0 0 0 -5.0409 4.9854 -0.9759 H 0 0 0 0 0 0 -5.5450 6.3998 -0.0516 H 0 0 0 0 0 0 -5.4790 5.0469 2.0602 H 0 0 0 0 0 0 -4.9729 3.6276 1.1325 H 0 0 0 0 0 0 -4.2722 3.5226 3.3584 H 0 0 0 0 0 0 -0.3871 3.7363 5.2057 H 0 0 0 0 0 0 0.4053 5.2114 3.3882 H 0 0 0 0 0 0 -1.7708 6.1443 0.7277 H 0 0 0 0 0 0 -2.3972 0.7728 4.6877 H 0 0 0 0 0 0 -0.5138 -0.6024 5.0561 H 0 0 0 0 0 0 1.5755 -0.9538 6.3417 H 0 0 0 0 0 0 2.1475 0.5554 8.2375 H 0 0 0 0 0 0 0.6163 2.4114 8.8558 H 0 0 0 0 0 0 -3.5510 5.5999 5.7345 H 0 0 0 0 0 0 -5.4167 7.0651 6.4360 H 0 0 0 0 0 0 -6.8457 6.4314 8.3752 H 0 0 0 0 0 0 -6.4044 4.3071 9.6018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 M END > ZINC00802642 > 11_S_22_13_6_12 > 16.9502 > 6.56301e-05 > 1 > 11_S_22_13_6_12 > 11_S_22_13_6_12 > ZINC00802642-363 $$$$ ZINC00802914 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 8.1238 -1.9738 2.8489 C 0 0 0 0 0 0 7.9540 -0.6343 2.4086 O 0 0 0 0 0 0 8.3600 0.3871 3.2443 C 0 0 0 0 0 0 8.9611 0.1810 4.5109 C 0 0 0 0 0 0 9.3490 1.2792 5.3014 C 0 0 0 0 0 0 9.1451 2.5903 4.8370 C 0 0 0 0 0 0 8.5492 2.8073 3.5813 C 0 0 0 0 0 0 8.1498 1.7068 2.7847 C 0 0 0 0 0 0 7.5482 1.8208 1.5037 N 0 0 0 0 0 0 7.0193 2.8891 0.8850 C 0 0 0 0 0 0 7.0041 4.0295 1.3403 O 0 0 0 0 0 0 6.3778 2.6221 -0.4725 C 0 0 0 0 0 0 5.2038 1.7671 -0.3303 N 0 0 0 0 0 0 3.9512 2.1960 0.1921 C 0 0 0 0 0 0 3.5054 3.4188 0.7344 C 0 0 0 0 0 0 2.1617 3.5178 1.1800 C 0 0 0 0 0 0 1.2699 2.4146 1.0883 C 0 0 0 0 0 0 1.7062 1.1836 0.5481 C 0 0 0 0 0 0 3.0365 1.1581 0.1308 C 0 0 0 0 0 0 3.7023 0.0888 -0.4256 C 0 0 0 0 0 0 2.9944 -1.1154 -0.6022 C 0 0 0 0 0 0 1.6337 -1.1623 -0.1999 C 0 0 0 0 0 0 0.9951 -0.0259 0.3691 C 0 0 0 0 0 0 5.1076 0.4777 -0.7273 C 0 0 0 0 0 0 5.9828 -0.2447 -1.2025 O 0 0 0 0 0 0 9.6310 3.9303 5.8080 Cl 0 0 0 0 0 0 7.5656 -2.1662 3.7663 H 0 0 0 0 0 0 7.7455 -2.6533 2.0852 H 0 0 0 0 0 0 9.1765 -2.2110 3.0084 H 0 0 0 0 0 0 9.1373 -0.8096 4.9003 H 0 0 0 0 0 0 9.8073 1.1179 6.2662 H 0 0 0 0 0 0 8.4156 3.8261 3.2523 H 0 0 0 0 0 0 7.4597 0.9336 1.0267 H 0 0 0 0 0 0 7.1145 2.1730 -1.1406 H 0 0 0 0 0 0 6.0795 3.5670 -0.9276 H 0 0 0 0 0 0 4.1743 4.2645 0.8178 H 0 0 0 0 0 0 1.8114 4.4498 1.5997 H 0 0 0 0 0 0 0.2526 2.5181 1.4364 H 0 0 0 0 0 0 3.4817 -1.9777 -1.0347 H 0 0 0 0 0 0 1.0734 -2.0773 -0.3282 H 0 0 0 0 0 0 -0.0412 -0.0878 0.6672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 M END > ZINC00802914 > 31.8739 > 0.000110167 > 1 > ZINC00802914-364 $$$$ ZINC00802934 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 10.6225 0.5450 6.9475 C 0 0 0 0 0 0 9.7858 1.6314 6.5803 O 0 0 0 0 0 0 9.1780 1.6058 5.3421 C 0 0 0 0 0 0 9.3286 0.5464 4.4135 C 0 0 0 0 0 0 8.6760 0.5878 3.1666 C 0 0 0 0 0 0 7.8671 1.6870 2.8141 C 0 0 0 0 0 0 7.7062 2.7415 3.7440 C 0 0 0 0 0 0 8.3573 2.7011 4.9921 C 0 0 0 0 0 0 8.1342 4.0097 6.0978 Cl 0 0 0 0 0 0 7.2302 1.6432 1.5428 N 0 0 0 0 0 0 6.6546 2.6376 0.8425 C 0 0 0 0 0 0 6.6111 3.8130 1.1941 O 0 0 0 0 0 0 6.0284 2.2359 -0.4874 C 0 0 0 0 0 0 4.7903 1.4993 -0.2631 N 0 0 0 0 0 0 3.5463 2.0924 0.0905 C 0 0 0 0 0 0 3.1633 3.4172 0.3838 C 0 0 0 0 0 0 1.8075 3.6781 0.7116 C 0 0 0 0 0 0 0.8423 2.6349 0.7481 C 0 0 0 0 0 0 1.2155 1.3029 0.4582 C 0 0 0 0 0 0 2.5618 1.1198 0.1448 C 0 0 0 0 0 0 3.1768 -0.0712 -0.1717 C 0 0 0 0 0 0 2.3924 -1.2403 -0.1872 C 0 0 0 0 0 0 1.0112 -1.1288 0.1214 C 0 0 0 0 0 0 0.4276 0.1284 0.4407 C 0 0 0 0 0 0 4.6223 0.1691 -0.4358 C 0 0 0 0 0 0 5.4730 -0.6778 -0.7081 O 0 0 0 0 0 0 10.0668 -0.3930 6.9811 H 0 0 0 0 0 0 11.4669 0.4429 6.2646 H 0 0 0 0 0 0 11.0256 0.7241 7.9442 H 0 0 0 0 0 0 9.9406 -0.3140 4.6345 H 0 0 0 0 0 0 8.8100 -0.2366 2.4808 H 0 0 0 0 0 0 7.0804 3.5945 3.5315 H 0 0 0 0 0 0 7.2367 0.7440 1.0841 H 0 0 0 0 0 0 6.7394 1.6482 -1.0702 H 0 0 0 0 0 0 5.8127 3.1305 -1.0725 H 0 0 0 0 0 0 3.8881 4.2197 0.3691 H 0 0 0 0 0 0 1.5043 4.6894 0.9414 H 0 0 0 0 0 0 -0.1826 2.8625 1.0025 H 0 0 0 0 0 0 2.8375 -2.1950 -0.4293 H 0 0 0 0 0 0 0.3922 -2.0145 0.1143 H 0 0 0 0 0 0 -0.6258 0.1859 0.6729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 M END > ZINC00802934 > 45.4406 > 0.000135865 > 1 > ZINC00802934-365 $$$$ ZINC00803269 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 9.7146 0.7771 6.7907 C 0 0 0 0 0 0 9.0463 0.9375 5.4379 C 0 0 0 0 0 0 9.1263 -0.1009 4.4877 C 0 0 0 0 0 0 8.5097 0.0378 3.2298 C 0 0 0 0 0 0 7.8111 1.2179 2.8989 C 0 0 0 0 0 0 7.7236 2.2547 3.8600 C 0 0 0 0 0 0 8.3388 2.1182 5.1197 C 0 0 0 0 0 0 8.2095 3.4064 6.2643 Cl 0 0 0 0 0 0 7.2031 1.2714 1.6137 N 0 0 0 0 0 0 6.7279 2.3327 0.9370 C 0 0 0 0 0 0 6.7705 3.4957 1.3284 O 0 0 0 0 0 0 6.1049 2.0286 -0.4200 C 0 0 0 0 0 0 4.7982 1.4041 -0.2502 N 0 0 0 0 0 0 3.6057 2.0993 0.0951 C 0 0 0 0 0 0 3.3396 3.4438 0.4258 C 0 0 0 0 0 0 2.0057 3.8196 0.7310 C 0 0 0 0 0 0 0.9472 2.8708 0.7083 C 0 0 0 0 0 0 1.2027 1.5200 0.3804 C 0 0 0 0 0 0 2.5341 1.2220 0.0922 C 0 0 0 0 0 0 3.0439 -0.0102 -0.2520 C 0 0 0 0 0 0 2.1549 -1.0995 -0.3273 C 0 0 0 0 0 0 0.7824 -0.8694 -0.0470 C 0 0 0 0 0 0 0.3099 0.4257 0.3030 C 0 0 0 0 0 0 4.5119 0.1021 -0.4745 C 0 0 0 0 0 0 5.2860 -0.8109 -0.7612 O 0 0 0 0 0 0 8.9743 0.8430 7.5886 H 0 0 0 0 0 0 10.2215 -0.1840 6.8776 H 0 0 0 0 0 0 10.4536 1.5643 6.9431 H 0 0 0 0 0 0 9.6609 -1.0109 4.7187 H 0 0 0 0 0 0 8.5850 -0.7733 2.5197 H 0 0 0 0 0 0 7.1819 3.1666 3.6613 H 0 0 0 0 0 0 7.1469 0.3901 1.1250 H 0 0 0 0 0 0 6.7748 1.3941 -1.0025 H 0 0 0 0 0 0 5.9890 2.9556 -0.9825 H 0 0 0 0 0 0 4.1359 4.1748 0.4561 H 0 0 0 0 0 0 1.7918 4.8468 0.9891 H 0 0 0 0 0 0 -0.0585 3.1849 0.9465 H 0 0 0 0 0 0 2.5158 -2.0830 -0.5928 H 0 0 0 0 0 0 0.0843 -1.6925 -0.1000 H 0 0 0 0 0 0 -0.7394 0.5740 0.5125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 M END > ZINC00803269 > 39.6879 > 0.000143528 > 1 > ZINC00803269-366 $$$$ ZINC00803271 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 7.6165 -1.1390 2.6360 C 0 0 0 0 0 0 8.1893 0.0710 3.3574 C 0 0 0 0 0 0 8.8043 -0.1070 4.6149 C 0 0 0 0 0 0 9.3400 0.9945 5.3073 C 0 0 0 0 0 0 9.2678 2.2808 4.7443 C 0 0 0 0 0 0 8.6563 2.4674 3.4905 C 0 0 0 0 0 0 8.1039 1.3670 2.7898 C 0 0 0 0 0 0 7.4930 1.4911 1.5120 N 0 0 0 0 0 0 6.9363 2.5678 0.9304 C 0 0 0 0 0 0 6.8952 3.6942 1.4177 O 0 0 0 0 0 0 6.2956 2.3147 -0.4279 C 0 0 0 0 0 0 5.0399 1.5947 -0.2544 N 0 0 0 0 0 0 3.7964 2.1997 0.0780 C 0 0 0 0 0 0 3.4276 3.5221 0.3978 C 0 0 0 0 0 0 2.0668 3.7979 0.6913 C 0 0 0 0 0 0 1.0834 2.7714 0.6689 C 0 0 0 0 0 0 1.4429 1.4412 0.3542 C 0 0 0 0 0 0 2.7949 1.2431 0.0764 C 0 0 0 0 0 0 3.3996 0.0500 -0.2521 C 0 0 0 0 0 0 2.5972 -1.1049 -0.3207 C 0 0 0 0 0 0 1.2091 -0.9773 -0.0518 C 0 0 0 0 0 0 0.6367 0.2813 0.2820 C 0 0 0 0 0 0 4.8566 0.2719 -0.4630 C 0 0 0 0 0 0 5.7058 -0.5845 -0.7106 O 0 0 0 0 0 0 9.9370 3.6273 5.5897 Cl 0 0 0 0 0 0 8.1307 -1.3007 1.6880 H 0 0 0 0 0 0 7.7240 -2.0459 3.2315 H 0 0 0 0 0 0 6.5535 -0.9991 2.4356 H 0 0 0 0 0 0 8.8693 -1.0900 5.0583 H 0 0 0 0 0 0 9.8103 0.8551 6.2697 H 0 0 0 0 0 0 8.6304 3.4664 3.0825 H 0 0 0 0 0 0 7.3919 0.6258 1.0024 H 0 0 0 0 0 0 6.9840 1.7612 -1.0687 H 0 0 0 0 0 0 6.1045 3.2665 -0.9243 H 0 0 0 0 0 0 4.1668 4.3107 0.4297 H 0 0 0 0 0 0 1.7740 4.8076 0.9408 H 0 0 0 0 0 0 0.0552 3.0101 0.8985 H 0 0 0 0 0 0 3.0337 -2.0609 -0.5730 H 0 0 0 0 0 0 0.5761 -1.8517 -0.1005 H 0 0 0 0 0 0 -0.4222 0.3511 0.4837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 M END > ZINC00803271 > 35.7586 > 0.000134815 > 1 > ZINC00803271-367 $$$$ ZINC00804231 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.3251 1.4093 -8.1623 C 0 0 0 0 0 0 -3.1336 1.7862 -6.7335 C 0 0 0 0 0 0 -3.9283 2.6669 -6.1112 N 0 0 0 0 0 0 -4.7187 3.1785 -6.4654 H 0 0 0 0 0 0 -3.4243 2.7160 -4.8746 C 0 0 0 0 0 0 -2.3679 1.9135 -4.7165 N 0 0 0 0 0 0 -2.1765 1.3003 -5.9418 N 0 0 0 0 0 0 -4.1344 3.7513 -3.6496 S 0 0 0 0 0 0 -3.0519 3.3098 -2.2493 C 0 0 0 0 0 0 -3.4027 3.9949 -0.9188 C 0 0 0 0 0 0 -4.4630 4.6202 -0.8332 O 0 0 0 0 0 0 -2.5288 3.8822 0.1175 N 0 0 0 0 0 0 -1.3150 3.1500 0.0190 C 0 0 0 0 0 0 -1.3267 1.7377 0.0512 C 0 0 0 0 0 0 -0.1201 1.0210 -0.0609 C 0 0 0 0 0 0 1.0993 1.7119 -0.1966 C 0 0 0 0 0 0 1.1147 3.1200 -0.2155 C 0 0 0 0 0 0 -0.0930 3.8402 -0.1059 C 0 0 0 0 0 0 -0.0959 5.3533 -0.1139 C 0 0 0 0 0 0 -0.4867 5.9439 1.2490 C 0 0 0 0 0 0 -1.7752 5.4627 1.9268 C 0 0 0 0 0 0 -2.7166 4.5404 1.3730 C 0 0 0 0 0 0 -3.8826 4.2214 2.1116 C 0 0 0 0 0 0 -4.1264 4.7945 3.3715 C 0 0 0 0 0 0 -3.1999 5.6968 3.9165 C 0 0 0 0 0 0 -2.0381 6.0249 3.1964 C 0 0 0 0 0 0 -3.2317 2.2882 -8.7999 H 0 0 0 0 0 0 -2.5699 0.6821 -8.4628 H 0 0 0 0 0 0 -4.3097 0.9648 -8.3063 H 0 0 0 0 0 0 -2.0269 3.5595 -2.5255 H 0 0 0 0 0 0 -3.0995 2.2308 -2.1034 H 0 0 0 0 0 0 -2.2578 1.2003 0.1623 H 0 0 0 0 0 0 -0.1292 -0.0593 -0.0417 H 0 0 0 0 0 0 2.0247 1.1607 -0.2824 H 0 0 0 0 0 0 2.0565 3.6405 -0.3127 H 0 0 0 0 0 0 0.8861 5.7259 -0.4069 H 0 0 0 0 0 0 -0.7859 5.7032 -0.8827 H 0 0 0 0 0 0 0.3267 5.7385 1.9463 H 0 0 0 0 0 0 -0.5373 7.0295 1.1589 H 0 0 0 0 0 0 -4.6057 3.5269 1.7082 H 0 0 0 0 0 0 -5.0235 4.5407 3.9171 H 0 0 0 0 0 0 -3.3818 6.1411 4.8843 H 0 0 0 0 0 0 -1.3398 6.7272 3.6284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00804231 > 30.4706 > 0.000127937 > 1 > ZINC00804231-368 $$$$ ZINC00806855 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 8.6199 6.1071 -4.4438 C 0 0 0 0 0 0 8.1203 6.0433 -3.1161 O 0 0 0 0 0 0 7.1600 5.0979 -2.8301 C 0 0 0 0 0 0 6.6828 5.0517 -1.5076 C 0 0 0 0 0 0 5.7016 4.1181 -1.1234 C 0 0 0 0 0 0 5.1734 3.1948 -2.0574 C 0 0 0 0 0 0 5.6480 3.2513 -3.3910 C 0 0 0 0 0 0 6.6293 4.1863 -3.7733 C 0 0 0 0 0 0 4.1645 2.2604 -1.6464 N 0 0 0 0 0 0 3.3704 2.4667 -0.4382 C 0 0 0 0 0 0 2.2573 1.4010 -0.4527 C 0 0 2 0 0 0 2.1918 0.9259 0.5268 H 0 0 0 0 0 0 2.7172 0.3814 -1.5035 C 0 0 0 0 0 0 3.8668 1.0736 -2.2120 C 0 0 0 0 0 0 4.4386 0.5351 -3.1584 O 0 0 0 0 0 0 0.8938 1.9964 -0.8281 C 0 0 0 0 0 0 0.7881 2.6235 -1.8784 O 0 0 0 0 0 0 -0.1119 1.7699 0.0347 N 0 0 0 0 0 0 -1.4683 2.1943 -0.0312 C 0 0 0 0 0 0 -1.9174 3.2686 -0.8373 C 0 0 0 0 0 0 -3.2747 3.6433 -0.8341 C 0 0 0 0 0 0 -4.1988 2.9575 -0.0220 C 0 0 0 0 0 0 -5.5586 3.3306 -0.0173 C 0 0 0 0 0 0 -6.4767 2.6417 0.7991 C 0 0 0 0 0 0 -6.0381 1.5790 1.6126 C 0 0 0 0 0 0 -4.6806 1.2027 1.6113 C 0 0 0 0 0 0 -3.7570 1.8891 0.7953 C 0 0 0 0 0 0 -2.3969 1.5171 0.7890 C 0 0 0 0 0 0 9.3692 6.8958 -4.5087 H 0 0 0 0 0 0 9.0999 5.1717 -4.7345 H 0 0 0 0 0 0 7.8287 6.3449 -5.1561 H 0 0 0 0 0 0 7.0774 5.7443 -0.7789 H 0 0 0 0 0 0 5.3736 4.1252 -0.0956 H 0 0 0 0 0 0 5.2616 2.5877 -4.1503 H 0 0 0 0 0 0 6.9542 4.1828 -4.8020 H 0 0 0 0 0 0 2.9737 3.4841 -0.4145 H 0 0 0 0 0 0 4.0034 2.3358 0.4400 H 0 0 0 0 0 0 3.0807 -0.5354 -1.0403 H 0 0 0 0 0 0 1.9440 0.1136 -2.2259 H 0 0 0 0 0 0 0.1145 1.1769 0.8159 H 0 0 0 0 0 0 -1.2395 3.8281 -1.4641 H 0 0 0 0 0 0 -3.5992 4.4627 -1.4585 H 0 0 0 0 0 0 -5.9029 4.1447 -0.6385 H 0 0 0 0 0 0 -7.5182 2.9292 0.8005 H 0 0 0 0 0 0 -6.7440 1.0514 2.2377 H 0 0 0 0 0 0 -4.3553 0.3855 2.2383 H 0 0 0 0 0 0 -2.0725 0.7000 1.4160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 M END > ZINC00806855 > 11_S_16_10_13_12 > 17.6783 > 7.59828e-05 > 1 > 11_S_16_10_13_12 > 11_S_16_10_13_12 > ZINC00806855-369 $$$$ ZINC00807625 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 11.6535 -2.8986 -4.0325 C 0 0 0 0 0 0 10.6127 -3.7477 -3.5625 C 0 0 0 0 0 0 9.8645 -3.0103 -2.6846 C 0 0 0 0 0 0 10.4071 -1.7611 -2.5569 O 0 0 0 0 0 0 11.4823 -1.7061 -3.3900 C 0 0 0 0 0 0 8.6902 -3.4091 -1.8700 C 0 0 0 0 0 0 8.6449 -4.5637 -1.4421 O 0 0 0 0 0 0 7.7154 -2.5035 -1.6107 N 0 0 0 0 0 0 6.6527 -2.7784 -0.6330 C 0 0 0 0 0 0 5.2788 -2.8550 -1.3186 C 0 0 0 0 0 0 5.0174 -1.6552 -2.1142 N 0 0 0 0 0 0 6.0858 -1.3382 -3.0623 C 0 0 0 0 0 0 7.4632 -1.2728 -2.3786 C 0 0 0 0 0 0 3.8822 -0.9254 -2.0018 C 0 0 0 0 0 0 3.9106 0.4807 -2.1305 C 0 0 0 0 0 0 2.7310 1.2403 -2.0130 C 0 0 0 0 0 0 1.4913 0.6037 -1.7713 C 0 0 0 0 0 0 1.4625 -0.7988 -1.6305 C 0 0 0 0 0 0 2.6442 -1.5551 -1.7465 C 0 0 0 0 0 0 0.2604 1.2990 -1.6238 N 0 0 0 0 0 0 -0.0626 2.5572 -1.9740 C 0 0 0 0 0 0 0.6840 3.3228 -2.5804 O 0 0 0 0 0 0 -1.4449 2.9883 -1.6665 C 0 0 0 0 0 0 -2.1699 4.0365 -2.1727 C 0 0 0 0 0 0 -3.4765 4.1435 -1.6090 C 0 0 0 0 0 0 -3.7311 3.1788 -0.6687 C 0 0 0 0 0 0 -2.3628 2.1198 -0.4519 S 0 0 0 0 0 0 12.4350 -3.1348 -4.7405 H 0 0 0 0 0 0 10.4243 -4.7790 -3.8246 H 0 0 0 0 0 0 12.0122 -0.7640 -3.4004 H 0 0 0 0 0 0 6.6489 -1.9726 0.1019 H 0 0 0 0 0 0 6.8275 -3.6922 -0.0624 H 0 0 0 0 0 0 4.5158 -2.9905 -0.5514 H 0 0 0 0 0 0 5.2313 -3.7310 -1.9675 H 0 0 0 0 0 0 6.0984 -2.1178 -3.8256 H 0 0 0 0 0 0 5.8903 -0.4099 -3.5991 H 0 0 0 0 0 0 7.5044 -0.4213 -1.6985 H 0 0 0 0 0 0 8.2018 -1.0797 -3.1539 H 0 0 0 0 0 0 4.8415 1.0000 -2.2983 H 0 0 0 0 0 0 2.8071 2.3132 -2.1021 H 0 0 0 0 0 0 0.5318 -1.3128 -1.4417 H 0 0 0 0 0 0 2.5846 -2.6290 -1.6557 H 0 0 0 0 0 0 -0.4974 0.7724 -1.2209 H 0 0 0 0 0 0 -1.7986 4.7199 -2.9233 H 0 0 0 0 0 0 -4.1698 4.9171 -1.9080 H 0 0 0 0 0 0 -4.6302 3.0299 -0.0869 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 M END > ZINC00807625 > 39.2212 > 8.87199e-05 > 1 > ZINC00807625-370 $$$$ ZINC00807631 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.6134 -14.3784 -3.9117 C 0 0 0 0 0 0 2.3342 -13.8908 -3.5231 C 0 0 0 0 0 0 2.5505 -12.8730 -2.6335 C 0 0 0 0 0 0 3.8941 -12.7274 -2.4215 O 0 0 0 0 0 0 4.5238 -13.6384 -3.2132 C 0 0 0 0 0 0 1.5747 -12.0459 -1.8817 C 0 0 0 0 0 0 0.5226 -12.5743 -1.5185 O 0 0 0 0 0 0 1.8649 -10.7505 -1.6070 N 0 0 0 0 0 0 1.0411 -9.9588 -0.6824 C 0 0 0 0 0 0 0.3371 -8.8080 -1.4195 C 0 0 0 0 0 0 1.2959 -7.9897 -2.1626 N 0 0 0 0 0 0 2.1620 -8.7646 -3.0521 C 0 0 0 0 0 0 2.8560 -9.9253 -2.3170 C 0 0 0 0 0 0 1.3415 -6.6393 -2.0736 C 0 0 0 0 0 0 2.5736 -5.9519 -2.1367 C 0 0 0 0 0 0 2.6227 -4.5481 -2.0435 C 0 0 0 0 0 0 1.4320 -3.7993 -1.8927 C 0 0 0 0 0 0 0.2018 -4.4840 -1.8174 C 0 0 0 0 0 0 0.1570 -5.8881 -1.9089 C 0 0 0 0 0 0 1.4005 -2.3835 -1.7747 N 0 0 0 0 0 0 2.3433 -1.4796 -2.0910 C 0 0 0 0 0 0 3.4031 -1.7338 -2.6593 O 0 0 0 0 0 0 1.9637 -0.0556 -1.7965 C 0 0 0 0 0 0 2.3878 0.9762 -2.6638 C 0 0 0 0 0 0 2.0535 2.3189 -2.3959 C 0 0 0 0 0 0 1.3018 2.6426 -1.2516 C 0 0 0 0 0 0 0.8894 1.6246 -0.3719 C 0 0 0 0 0 0 1.2219 0.2807 -0.6382 C 0 0 0 0 0 0 0.9800 3.9313 -0.9934 F 0 0 0 0 0 0 3.8380 -15.1773 -4.6039 H 0 0 0 0 0 0 1.3628 -14.2374 -3.8457 H 0 0 0 0 0 0 5.6032 -13.6344 -3.1556 H 0 0 0 0 0 0 1.6927 -9.5519 0.0917 H 0 0 0 0 0 0 0.3007 -10.5609 -0.1529 H 0 0 0 0 0 0 -0.2046 -8.2082 -0.6874 H 0 0 0 0 0 0 -0.4060 -9.2054 -2.1127 H 0 0 0 0 0 0 1.5427 -9.1659 -3.8559 H 0 0 0 0 0 0 2.9052 -8.1374 -3.5442 H 0 0 0 0 0 0 3.5711 -9.5358 -1.5916 H 0 0 0 0 0 0 3.4382 -10.4749 -3.0538 H 0 0 0 0 0 0 3.5017 -6.4938 -2.2345 H 0 0 0 0 0 0 3.5904 -4.0710 -2.0807 H 0 0 0 0 0 0 -0.7243 -3.9414 -1.6990 H 0 0 0 0 0 0 -0.8027 -6.3810 -1.8702 H 0 0 0 0 0 0 0.5386 -1.9842 -1.4426 H 0 0 0 0 0 0 2.9735 0.7353 -3.5406 H 0 0 0 0 0 0 2.3762 3.1036 -3.0641 H 0 0 0 0 0 0 0.3240 1.8825 0.5115 H 0 0 0 0 0 0 0.9157 -0.4816 0.0635 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC00807631 > 37.003 > 0.000106371 > 1 > ZINC00807631-371 $$$$ ZINC00807865 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.8625 2.1641 0.1030 C 0 0 0 0 0 0 -2.5869 1.3401 -0.0274 C 0 0 0 0 0 0 -2.4490 0.0180 0.2863 C 0 0 0 0 0 0 -1.0881 -0.6896 0.1698 C 0 0 2 0 0 0 -0.8176 -1.0170 1.1745 H 0 0 0 0 0 0 -0.0607 0.2517 -0.2550 N 0 0 0 0 0 0 -0.2205 1.5368 -0.5574 C 0 0 0 0 0 0 0.8934 2.1541 -0.9068 N 0 0 0 0 0 0 1.7733 1.1113 -0.7758 C 0 0 0 0 0 0 1.2520 -0.0525 -0.3813 N 0 0 0 0 0 0 -1.4941 2.0784 -0.4753 N 0 0 0 0 0 0 -1.1161 -1.8956 -0.7688 C 0 0 0 0 0 0 -1.5728 -1.7488 -2.0989 C 0 0 0 0 0 0 -1.6082 -2.8578 -2.9661 C 0 0 0 0 0 0 -1.1843 -4.1204 -2.5100 C 0 0 0 0 0 0 -0.7233 -4.2708 -1.1879 C 0 0 0 0 0 0 -0.6869 -3.1641 -0.3186 C 0 0 0 0 0 0 -0.2423 -3.3324 0.9491 F 0 0 0 0 0 0 -3.5592 -0.7780 0.8054 C 0 0 0 0 0 0 -3.5247 -1.3784 1.8768 O 0 0 0 0 0 0 -4.5965 -0.8057 -0.0480 N 0 0 0 0 0 0 -5.8657 -1.4302 0.0555 C 0 0 0 0 0 0 -6.2063 -2.3858 1.0426 C 0 0 0 0 0 0 -7.4914 -2.9577 1.0584 C 0 0 0 0 0 0 -8.4396 -2.5842 0.0897 C 0 0 0 0 0 0 -8.1035 -1.6404 -0.8990 C 0 0 0 0 0 0 -6.8120 -1.0569 -0.9258 C 0 0 0 0 0 0 -6.4053 -0.1280 -1.8646 O 0 0 0 0 0 0 -7.3407 0.2818 -2.8515 C 0 0 0 0 0 0 -4.3083 2.0313 1.0903 H 0 0 0 0 0 0 -3.6737 3.2307 -0.0250 H 0 0 0 0 0 0 -4.5981 1.8703 -0.6467 H 0 0 0 0 0 0 2.8302 1.2146 -0.9753 H 0 0 0 0 0 0 -1.5759 3.0627 -0.6831 H 0 0 0 0 0 0 -1.8934 -0.7817 -2.4582 H 0 0 0 0 0 0 -1.9580 -2.7398 -3.9819 H 0 0 0 0 0 0 -1.2094 -4.9732 -3.1727 H 0 0 0 0 0 0 -0.3950 -5.2362 -0.8326 H 0 0 0 0 0 0 -4.4931 -0.2419 -0.8778 H 0 0 0 0 0 0 -5.4999 -2.7019 1.7949 H 0 0 0 0 0 0 -7.7459 -3.6856 1.8154 H 0 0 0 0 0 0 -9.4260 -3.0250 0.1034 H 0 0 0 0 0 0 -8.8569 -1.3827 -1.6268 H 0 0 0 0 0 0 -7.6581 -0.5568 -3.4728 H 0 0 0 0 0 0 -8.2164 0.7509 -2.4008 H 0 0 0 0 0 0 -6.8740 1.0177 -3.5061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00807865 > 4_S_6_12_3_5 > 21.4909 > 9.53967e-05 > 1 > 4_S_6_12_3_5 > 4_S_6_12_3_5 > ZINC00807865-372 $$$$ ZINC00807867 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.2939 4.0579 6.2317 C 0 0 0 0 0 0 -4.0225 2.5645 6.0926 C 0 0 0 0 0 0 -3.1512 1.9848 5.2151 C 0 0 0 0 0 0 -2.9176 0.4642 5.2134 C 0 0 1 0 0 0 -1.8677 0.3078 5.4643 H 0 0 0 0 0 0 -3.6992 -0.1710 6.2658 N 0 0 0 0 0 0 -4.5442 0.4160 7.1082 C 0 0 0 0 0 0 -5.1127 -0.4087 7.9687 N 0 0 0 0 0 0 -4.5165 -1.5796 7.5779 C 0 0 0 0 0 0 -3.6546 -1.4908 6.5626 N 0 0 0 0 0 0 -4.7333 1.7854 7.0024 N 0 0 0 0 0 0 -3.2223 -0.1891 3.8656 C 0 0 0 0 0 0 -4.4865 -0.0074 3.2588 C 0 0 0 0 0 0 -4.7704 -0.6004 2.0135 C 0 0 0 0 0 0 -3.7932 -1.3817 1.3680 C 0 0 0 0 0 0 -2.5344 -1.5703 1.9707 C 0 0 0 0 0 0 -2.2476 -0.9786 3.2155 C 0 0 0 0 0 0 -1.0300 -1.1714 3.7751 F 0 0 0 0 0 0 -2.3513 2.7718 4.2790 C 0 0 0 0 0 0 -1.1242 2.7321 4.2305 O 0 0 0 0 0 0 -3.1209 3.5046 3.4570 N 0 0 0 0 0 0 -2.7721 4.4128 2.4248 C 0 0 0 0 0 0 -1.4689 4.5493 1.8894 C 0 0 0 0 0 0 -1.2224 5.4737 0.8581 C 0 0 0 0 0 0 -2.2721 6.2613 0.3535 C 0 0 0 0 0 0 -3.5715 6.1237 0.8769 C 0 0 0 0 0 0 -3.8330 5.1959 1.9161 C 0 0 0 0 0 0 -5.0799 5.0000 2.4787 O 0 0 0 0 0 0 -6.1618 5.7867 2.0018 C 0 0 0 0 0 0 -4.8472 4.4381 5.3722 H 0 0 0 0 0 0 -4.8797 4.2845 7.1235 H 0 0 0 0 0 0 -3.3584 4.6144 6.3100 H 0 0 0 0 0 0 -4.7231 -2.5251 8.0585 H 0 0 0 0 0 0 -5.3585 2.2040 7.6752 H 0 0 0 0 0 0 -5.2438 0.5852 3.7512 H 0 0 0 0 0 0 -5.7385 -0.4585 1.5544 H 0 0 0 0 0 0 -4.0078 -1.8387 0.4130 H 0 0 0 0 0 0 -1.7814 -2.1700 1.4816 H 0 0 0 0 0 0 -4.1130 3.4583 3.6325 H 0 0 0 0 0 0 -0.6426 3.9541 2.2469 H 0 0 0 0 0 0 -0.2251 5.5744 0.4544 H 0 0 0 0 0 0 -2.0806 6.9705 -0.4389 H 0 0 0 0 0 0 -4.3507 6.7430 0.4609 H 0 0 0 0 0 0 -7.0673 5.5216 2.5474 H 0 0 0 0 0 0 -6.3506 5.6052 0.9429 H 0 0 0 0 0 0 -5.9817 6.8509 2.1607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00807867 > 4_R_6_12_3_5 > 21.4909 > 7.25834e-05 > 1 > 4_R_6_12_3_5 > 4_R_6_12_3_5 > ZINC00807867-373 $$$$ ZINC00807869 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.6408 1.2375 0.5713 C 0 0 0 0 0 0 4.1679 1.5777 0.3810 C 0 0 0 0 0 0 3.6355 2.8334 0.2929 C 0 0 0 0 0 0 2.1087 3.0146 0.1151 C 0 0 2 0 0 0 1.7436 3.4505 1.0455 H 0 0 0 0 0 0 1.4384 1.7280 0.0016 N 0 0 0 0 0 0 1.9895 0.5237 0.1050 C 0 0 0 0 0 0 1.1307 -0.4751 0.0105 N 0 0 0 0 0 0 -0.0258 0.2424 -0.1485 C 0 0 0 0 0 0 0.1005 1.5716 -0.1338 N 0 0 0 0 0 0 3.3564 0.4468 0.3099 N 0 0 0 0 0 0 1.7028 3.9396 -1.0325 C 0 0 0 0 0 0 2.2727 3.7879 -2.3166 C 0 0 0 0 0 0 1.9097 4.6610 -3.3607 C 0 0 0 0 0 0 0.9743 5.6882 -3.1278 C 0 0 0 0 0 0 0.3971 5.8382 -1.8533 C 0 0 0 0 0 0 0.7554 4.9629 -0.8118 C 0 0 0 0 0 0 -0.4989 6.8272 -1.6255 F 0 0 0 0 0 0 4.5021 4.0236 0.3221 C 0 0 0 0 0 0 5.6306 4.0807 -0.1653 O 0 0 0 0 0 0 3.9133 5.0724 0.9247 N 0 0 0 0 0 0 4.3663 6.4074 1.0790 C 0 0 0 0 0 0 5.7260 6.7949 1.0204 C 0 0 0 0 0 0 6.0833 8.1447 1.1922 C 0 0 0 0 0 0 5.0892 9.1104 1.4307 C 0 0 0 0 0 0 3.7365 8.7274 1.5032 C 0 0 0 0 0 0 3.3641 7.3711 1.3311 C 0 0 0 0 0 0 2.0612 6.9176 1.4002 O 0 0 0 0 0 0 1.0191 7.8837 1.3951 C 0 0 0 0 0 0 5.8024 0.1717 0.7358 H 0 0 0 0 0 0 6.2158 1.5247 -0.3103 H 0 0 0 0 0 0 6.0516 1.7684 1.4312 H 0 0 0 0 0 0 -0.9913 -0.2297 -0.2611 H 0 0 0 0 0 0 3.7519 -0.4795 0.3741 H 0 0 0 0 0 0 2.9961 3.0059 -2.5031 H 0 0 0 0 0 0 2.3521 4.5456 -4.3395 H 0 0 0 0 0 0 0.6963 6.3626 -3.9240 H 0 0 0 0 0 0 0.2986 5.0885 0.1583 H 0 0 0 0 0 0 2.9528 4.9527 1.2021 H 0 0 0 0 0 0 6.5111 6.0738 0.8491 H 0 0 0 0 0 0 7.1225 8.4362 1.1419 H 0 0 0 0 0 0 5.3651 10.1466 1.5632 H 0 0 0 0 0 0 3.0029 9.4943 1.6974 H 0 0 0 0 0 0 1.0905 8.5438 0.5292 H 0 0 0 0 0 0 0.0562 7.3760 1.3403 H 0 0 0 0 0 0 1.0242 8.4806 2.3078 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00807869 > 4_R_6_3_12_5 > 25.7446 > 9.58718e-05 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC00807869-374 $$$$ ZINC00807871 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.2127 3.7525 6.7187 C 0 0 0 0 0 0 -2.7264 3.9943 6.4913 C 0 0 0 0 0 0 -2.0331 3.6646 5.3649 C 0 0 0 0 0 0 -0.5395 3.9902 5.2208 C 0 0 1 0 0 0 -0.4421 4.6751 4.3770 H 0 0 0 0 0 0 -0.0599 4.6989 6.3995 N 0 0 0 0 0 0 -0.7545 5.0100 7.4908 C 0 0 0 0 0 0 -0.0624 5.6683 8.4026 N 0 0 0 0 0 0 1.1421 5.7450 7.7529 C 0 0 0 0 0 0 1.1938 5.1885 6.5402 N 0 0 0 0 0 0 -2.0876 4.6312 7.5529 N 0 0 0 0 0 0 0.3079 2.7458 4.9575 C 0 0 0 0 0 0 1.1124 2.6648 3.8004 C 0 0 0 0 0 0 1.8654 1.5028 3.5403 C 0 0 0 0 0 0 1.8158 0.4152 4.4341 C 0 0 0 0 0 0 1.0180 0.4909 5.5906 C 0 0 0 0 0 0 0.2703 1.6535 5.8542 C 0 0 0 0 0 0 0.9646 -0.5560 6.4470 F 0 0 0 0 0 0 -2.6813 3.0292 4.2241 C 0 0 0 0 0 0 -2.8483 3.5720 3.1335 O 0 0 0 0 0 0 -3.0278 1.7648 4.5093 N 0 0 0 0 0 0 -3.5356 0.7538 3.6594 C 0 0 0 0 0 0 -4.2667 1.0135 2.4772 C 0 0 0 0 0 0 -4.7423 -0.0556 1.6959 C 0 0 0 0 0 0 -4.4962 -1.3823 2.0947 C 0 0 0 0 0 0 -3.7768 -1.6433 3.2769 C 0 0 0 0 0 0 -3.2919 -0.5748 4.0708 C 0 0 0 0 0 0 -2.5837 -0.7442 5.2442 O 0 0 0 0 0 0 -2.1038 -2.0445 5.5530 C 0 0 0 0 0 0 -4.4316 2.6848 6.7589 H 0 0 0 0 0 0 -4.5614 4.1954 7.6524 H 0 0 0 0 0 0 -4.7999 4.1902 5.9098 H 0 0 0 0 0 0 2.0046 6.2321 8.1848 H 0 0 0 0 0 0 -2.5934 4.8998 8.3841 H 0 0 0 0 0 0 1.1509 3.4914 3.1046 H 0 0 0 0 0 0 2.4781 1.4444 2.6525 H 0 0 0 0 0 0 2.3884 -0.4785 4.2362 H 0 0 0 0 0 0 -0.3366 1.6974 6.7464 H 0 0 0 0 0 0 -2.7417 1.4254 5.4152 H 0 0 0 0 0 0 -4.4740 2.0241 2.1575 H 0 0 0 0 0 0 -5.2976 0.1451 0.7910 H 0 0 0 0 0 0 -4.8632 -2.2021 1.4942 H 0 0 0 0 0 0 -3.6135 -2.6725 3.5562 H 0 0 0 0 0 0 -2.9236 -2.7311 5.7671 H 0 0 0 0 0 0 -1.4759 -1.9938 6.4426 H 0 0 0 0 0 0 -1.4943 -2.4484 4.7433 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00807871 > 4_S_6_3_12_5 > 21.8058 > 7.18951e-05 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC00807871-375 $$$$ ZINC00807885 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 2.1406 3.5337 -0.3855 C 0 0 0 0 0 0 1.6516 2.1009 -0.2180 C 0 0 0 0 0 0 0.3699 1.7190 0.0589 C 0 0 0 0 0 0 0.0186 0.2222 0.2161 C 0 0 2 0 0 0 -0.5055 0.1481 1.1669 H 0 0 0 0 0 0 1.2418 -0.5617 0.3261 N 0 0 0 0 0 0 2.4757 -0.1664 0.0284 C 0 0 0 0 0 0 3.3954 -1.1025 0.1761 N 0 0 0 0 0 0 2.5963 -2.1291 0.6072 C 0 0 0 0 0 0 1.2954 -1.8529 0.7276 N 0 0 0 0 0 0 2.6621 1.1516 -0.3566 N 0 0 0 0 0 0 -0.8277 -0.3492 -0.9370 C 0 0 0 0 0 0 -0.6042 0.1452 -2.2454 C 0 0 0 0 0 0 -1.3504 -0.3255 -3.3382 C 0 0 0 0 0 0 -2.3251 -1.3162 -3.1448 C 0 0 0 0 0 0 -2.5483 -1.8453 -1.8595 C 0 0 0 0 0 0 -1.8044 -1.3699 -0.7436 C 0 0 0 0 0 0 -2.0591 -1.9491 0.5249 C 0 0 0 0 0 0 -3.0288 -2.9580 0.6798 C 0 0 0 0 0 0 -3.7594 -3.4134 -0.4309 C 0 0 0 0 0 0 -3.5161 -2.8590 -1.6995 C 0 0 0 0 0 0 -0.6504 2.7220 0.3820 C 0 0 0 0 0 0 -0.4624 3.6875 1.1218 O 0 0 0 0 0 0 -1.8377 2.4562 -0.1890 N 0 0 0 0 0 0 -3.0470 3.1960 -0.1192 C 0 0 0 0 0 0 -3.0928 4.5921 0.1099 C 0 0 0 0 0 0 -4.3275 5.2652 0.1403 C 0 0 0 0 0 0 -5.5211 4.5519 -0.0681 C 0 0 0 0 0 0 -5.4807 3.1658 -0.3096 C 0 0 0 0 0 0 -4.2425 2.4760 -0.3390 C 0 0 0 0 0 0 -4.1242 1.1212 -0.5716 O 0 0 0 0 0 0 -5.3136 0.3479 -0.6290 C 0 0 0 0 0 0 2.0889 4.0695 0.5636 H 0 0 0 0 0 0 3.1729 3.5791 -0.7337 H 0 0 0 0 0 0 1.5245 4.0680 -1.1099 H 0 0 0 0 0 0 2.9875 -3.1074 0.8472 H 0 0 0 0 0 0 3.6141 1.4349 -0.5345 H 0 0 0 0 0 0 0.1524 0.8946 -2.4296 H 0 0 0 0 0 0 -1.1691 0.0682 -4.3280 H 0 0 0 0 0 0 -2.8907 -1.6779 -3.9910 H 0 0 0 0 0 0 -1.5082 -1.6598 1.4047 H 0 0 0 0 0 0 -3.2026 -3.3904 1.6544 H 0 0 0 0 0 0 -4.4986 -4.1922 -0.3116 H 0 0 0 0 0 0 -4.0752 -3.2181 -2.5511 H 0 0 0 0 0 0 -1.9238 1.5713 -0.6724 H 0 0 0 0 0 0 -2.1898 5.1655 0.2582 H 0 0 0 0 0 0 -4.3554 6.3302 0.3202 H 0 0 0 0 0 0 -6.4693 5.0694 -0.0468 H 0 0 0 0 0 0 -6.4163 2.6544 -0.4732 H 0 0 0 0 0 0 -5.9097 0.4614 0.2775 H 0 0 0 0 0 0 -5.9178 0.6134 -1.4972 H 0 0 0 0 0 0 -5.0572 -0.7061 -0.7172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC00807885 > 4_R_6_3_12_5 > 31.4196 > 8.50993e-05 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC00807885-376 $$$$ ZINC00808154 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.6908 12.5533 1.3988 C 0 0 0 0 0 0 4.9339 11.2587 1.1470 C 0 0 0 0 0 0 3.8358 10.9374 1.9660 C 0 0 0 0 0 0 3.1193 9.7487 1.7591 C 0 0 0 0 0 0 3.4781 8.8600 0.7200 C 0 0 0 0 0 0 4.5938 9.1832 -0.1025 C 0 0 0 0 0 0 5.3309 10.3884 0.1037 C 0 0 0 0 0 0 6.3941 10.7162 -0.6666 N 0 0 0 0 0 0 6.7734 9.8938 -1.6579 C 0 0 0 0 0 0 6.1127 8.6909 -1.9430 C 0 0 0 0 0 0 5.0065 8.3317 -1.1555 C 0 0 0 0 0 0 2.7811 7.6284 0.5137 N 0 0 0 0 0 0 1.5259 7.2825 0.8558 C 0 0 0 0 0 0 0.7150 8.0435 1.3799 O 0 0 0 0 0 0 1.1021 5.8957 0.4659 C 0 0 0 0 0 0 -0.2344 5.4263 0.3101 C 0 0 0 0 0 0 -0.2540 4.1291 0.0069 N 0 0 0 0 0 0 1.0425 3.7189 -0.0346 N 0 0 0 0 0 0 1.8698 4.7866 0.2646 C 0 0 0 0 0 0 3.5895 4.6407 0.3626 Cl 0 0 0 0 0 0 1.3499 2.3660 -0.3232 C 0 0 0 0 0 0 0.5587 1.3355 0.2316 C 0 0 0 0 0 0 0.8479 -0.0145 -0.0481 C 0 0 0 0 0 0 1.9268 -0.3434 -0.8909 C 0 0 0 0 0 0 2.7121 0.6785 -1.4583 C 0 0 0 0 0 0 2.4228 2.0289 -1.1787 C 0 0 0 0 0 0 -1.5357 6.1665 0.4406 C 0 0 0 0 0 0 6.7351 12.3394 1.6287 H 0 0 0 0 0 0 5.6629 13.1837 0.5093 H 0 0 0 0 0 0 5.2679 13.1182 2.2293 H 0 0 0 0 0 0 3.5369 11.6010 2.7645 H 0 0 0 0 0 0 2.2923 9.5364 2.4228 H 0 0 0 0 0 0 7.6277 10.2059 -2.2414 H 0 0 0 0 0 0 6.4519 8.0623 -2.7545 H 0 0 0 0 0 0 4.4910 7.4115 -1.3784 H 0 0 0 0 0 0 3.3002 6.9097 0.0367 H 0 0 0 0 0 0 -0.2738 1.5845 0.8744 H 0 0 0 0 0 0 0.2387 -0.7961 0.3824 H 0 0 0 0 0 0 2.1474 -1.3790 -1.1070 H 0 0 0 0 0 0 3.5341 0.4265 -2.1125 H 0 0 0 0 0 0 3.0238 2.8010 -1.6346 H 0 0 0 0 0 0 -1.7052 6.4747 1.4723 H 0 0 0 0 0 0 -1.5383 7.0649 -0.1765 H 0 0 0 0 0 0 -2.3824 5.5516 0.1341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00808154 > 18.8342 > 0.000100617 > 1 > ZINC00808154-377 $$$$ ZINC00808488 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -0.6036 5.2179 -4.3468 C 0 0 0 0 0 0 -1.6108 4.2805 -3.8481 N 0 0 0 0 0 0 -1.2532 3.3334 -2.8509 C 0 0 0 0 0 0 -2.1989 2.4783 -2.3930 C 0 0 0 0 0 0 -3.5554 2.4595 -2.9376 C 0 0 0 0 0 0 -4.3966 1.6203 -2.6314 O 0 0 0 0 0 0 -3.7839 3.4240 -3.8478 N 0 0 0 0 0 0 -4.7100 3.4658 -4.2373 H 0 0 0 0 0 0 -2.8936 4.3323 -4.3241 C 0 0 0 0 0 0 -3.2567 5.1546 -5.1629 O 0 0 0 0 0 0 -1.6176 1.7106 -1.3832 N 0 0 0 0 0 0 -0.3093 2.0806 -1.4191 C 0 0 0 0 0 0 -0.0298 3.0917 -2.2429 N 0 0 0 0 0 0 0.6613 1.4430 -0.6555 N 0 0 0 0 0 0 1.7452 2.1519 0.0192 C 0 0 0 0 0 0 1.8947 1.7153 1.4881 C 0 0 0 0 0 0 1.8368 0.2080 1.6666 C 0 0 0 0 0 0 2.2252 -0.3765 2.8895 C 0 0 0 0 0 0 2.1631 -1.7736 3.0548 C 0 0 0 0 0 0 1.7128 -2.5889 1.9986 C 0 0 0 0 0 0 1.3222 -2.0072 0.7767 C 0 0 0 0 0 0 1.3787 -0.6087 0.6083 C 0 0 0 0 0 0 0.9634 0.0131 -0.7160 C 0 0 0 0 0 0 -2.2614 0.7373 -0.4963 C 0 0 0 0 0 0 -3.3892 1.3207 0.3558 C 0 0 0 0 0 0 -4.6867 0.7736 0.2363 C 0 0 0 0 0 0 -5.7535 1.2701 1.0087 C 0 0 0 0 0 0 -5.5309 2.3146 1.9233 C 0 0 0 0 0 0 -4.2396 2.8552 2.0646 C 0 0 0 0 0 0 -3.1689 2.3627 1.2928 C 0 0 0 0 0 0 -1.6077 3.0568 1.5389 Cl 0 0 0 0 0 0 -0.5182 5.1468 -5.4320 H 0 0 0 0 0 0 -0.8823 6.2419 -4.0955 H 0 0 0 0 0 0 0.3847 5.0309 -3.9266 H 0 0 0 0 0 0 2.6722 1.9526 -0.5202 H 0 0 0 0 0 0 1.5856 3.2300 -0.0342 H 0 0 0 0 0 0 1.0907 2.1497 2.0820 H 0 0 0 0 0 0 2.8288 2.1009 1.8973 H 0 0 0 0 0 0 2.5695 0.2447 3.7037 H 0 0 0 0 0 0 2.4613 -2.2195 3.9925 H 0 0 0 0 0 0 1.6676 -3.6607 2.1262 H 0 0 0 0 0 0 0.9801 -2.6386 -0.0302 H 0 0 0 0 0 0 0.1133 -0.5365 -1.1197 H 0 0 0 0 0 0 1.7769 -0.1348 -1.4276 H 0 0 0 0 0 0 -2.6231 -0.0920 -1.1042 H 0 0 0 0 0 0 -1.5331 0.3224 0.1988 H 0 0 0 0 0 0 -4.8763 -0.0235 -0.4685 H 0 0 0 0 0 0 -6.7428 0.8495 0.8962 H 0 0 0 0 0 0 -6.3469 2.6979 2.5186 H 0 0 0 0 0 0 -4.0648 3.6510 2.7737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 M END > ZINC00808488 > -25.7686 > 0.000106692 > 1 > ZINC00808488-378 $$$$ ZINC00809558 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 6.4728 -3.9155 2.6149 C 0 0 0 0 0 0 7.3620 -2.7630 3.0522 C 0 0 0 0 0 0 8.7248 -3.0235 3.3347 C 0 0 0 0 0 0 9.5381 -1.9534 3.7365 C 0 0 0 0 0 0 9.0416 -0.6793 3.8608 C 0 0 0 0 0 0 7.6964 -0.3835 3.5893 C 0 0 0 0 0 0 6.8423 -1.4403 3.1697 C 0 0 0 0 0 0 5.4597 -1.2432 2.8957 N 0 0 0 0 0 0 4.7999 -0.1116 2.5980 C 0 0 0 0 0 0 5.3262 0.9825 2.4091 O 0 0 0 0 0 0 3.3247 -0.2932 2.3902 C 0 0 0 0 0 0 2.5767 -1.1953 3.2000 C 0 0 0 0 0 0 1.1846 -1.3570 3.0104 C 0 0 0 0 0 0 0.5676 -0.5938 2.0077 C 0 0 0 0 0 0 1.2823 0.2930 1.2305 C 0 0 0 0 0 0 2.6638 0.4735 1.3985 C 0 0 0 0 0 0 0.4473 0.9015 0.3511 O 0 0 0 0 0 0 -0.8288 0.3723 0.6038 C 0 0 0 0 0 0 -0.7386 -0.5704 1.6417 O 0 0 0 0 0 0 9.9871 0.1649 4.2609 N 0 0 0 0 0 0 11.0709 -0.6794 4.3608 N 0 0 0 0 0 0 10.8289 -1.9992 4.0462 N 0 0 0 0 0 0 12.3565 -0.2184 4.7648 C 0 0 0 0 0 0 13.4463 -1.1169 4.8640 C 0 0 0 0 0 0 14.7182 -0.6597 5.2642 C 0 0 0 0 0 0 14.9152 0.6993 5.5693 C 0 0 0 0 0 0 13.8408 1.6023 5.4745 C 0 0 0 0 0 0 12.5682 1.1468 5.0745 C 0 0 0 0 0 0 16.1362 1.1369 5.9535 F 0 0 0 0 0 0 6.0223 -3.7050 1.6442 H 0 0 0 0 0 0 7.0409 -4.8417 2.5212 H 0 0 0 0 0 0 5.6785 -4.0846 3.3423 H 0 0 0 0 0 0 9.1414 -4.0160 3.2481 H 0 0 0 0 0 0 7.3482 0.6308 3.7127 H 0 0 0 0 0 0 4.8916 -2.0729 2.8694 H 0 0 0 0 0 0 3.0606 -1.7584 3.9850 H 0 0 0 0 0 0 0.6075 -2.0365 3.6200 H 0 0 0 0 0 0 3.2061 1.1793 0.7852 H 0 0 0 0 0 0 -1.2105 -0.1092 -0.2973 H 0 0 0 0 0 0 -1.5053 1.1760 0.8974 H 0 0 0 0 0 0 13.3130 -2.1637 4.6333 H 0 0 0 0 0 0 15.5457 -1.3496 5.3380 H 0 0 0 0 0 0 13.9958 2.6450 5.7092 H 0 0 0 0 0 0 11.7545 1.8543 5.0066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 22 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 20 2 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC00809558 > 29.7456 > 0.000127472 > 1 > ZINC00809558-379 $$$$ ZINC00809784 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -8.3531 6.3404 -0.0289 C 0 0 0 0 0 0 -7.1876 5.3921 0.1665 C 0 0 0 0 0 0 -6.0316 5.8206 0.8463 C 0 0 0 0 0 0 -4.9541 4.9334 1.0306 C 0 0 0 0 0 0 -5.0149 3.6084 0.5381 C 0 0 0 0 0 0 -6.1839 3.1779 -0.1423 C 0 0 0 0 0 0 -7.2585 4.0724 -0.3225 C 0 0 0 0 0 0 -6.3353 1.5893 -0.8120 Cl 0 0 0 0 0 0 -3.8521 2.6879 0.7726 C 0 0 0 0 0 0 -4.0095 1.5934 1.3095 O 0 0 0 0 0 0 -2.6725 3.1927 0.3635 N 0 0 0 0 0 0 -1.3651 2.6318 0.4208 C 0 0 0 0 0 0 -1.1139 1.2593 0.6948 C 0 0 0 0 0 0 0.2056 0.7631 0.7250 C 0 0 0 0 0 0 1.2575 1.6545 0.4736 C 0 0 0 0 0 0 1.0510 3.0194 0.1901 C 0 0 0 0 0 0 -0.2753 3.5014 0.1623 C 0 0 0 0 0 0 2.2694 3.6355 -0.0147 N 0 0 0 0 0 0 3.1551 2.6387 0.1501 C 0 0 0 0 0 0 2.6164 1.4114 0.4469 O 0 0 0 0 0 0 4.6105 2.7288 0.0462 C 0 0 0 0 0 0 5.4355 1.6021 0.2432 C 0 0 0 0 0 0 6.8314 1.7453 0.1312 C 0 0 0 0 0 0 7.3541 3.0129 -0.1744 C 0 0 0 0 0 0 6.5804 4.0976 -0.3653 N 0 0 0 0 0 0 5.2412 3.9535 -0.2564 C 0 0 0 0 0 0 -8.8914 6.1125 -0.9495 H 0 0 0 0 0 0 -9.0501 6.2566 0.8054 H 0 0 0 0 0 0 -8.0108 7.3740 -0.0879 H 0 0 0 0 0 0 -5.9703 6.8269 1.2369 H 0 0 0 0 0 0 -4.0832 5.2713 1.5743 H 0 0 0 0 0 0 -8.1417 3.7342 -0.8449 H 0 0 0 0 0 0 -2.7464 4.1157 -0.0317 H 0 0 0 0 0 0 -1.9205 0.5627 0.8803 H 0 0 0 0 0 0 0.4055 -0.2765 0.9343 H 0 0 0 0 0 0 -0.4213 4.5473 -0.0552 H 0 0 0 0 0 0 5.0126 0.6362 0.4776 H 0 0 0 0 0 0 7.4897 0.9015 0.2764 H 0 0 0 0 0 0 8.4201 3.1594 -0.2680 H 0 0 0 0 0 0 4.6613 4.8505 -0.4177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 M END > ZINC00809784 > 9.02044 > 4.87033e-05 > 1 > ZINC00809784-380 $$$$ ZINC00811576 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.2657 -1.2380 0.7736 C 0 0 0 0 0 0 -2.2847 -0.1912 0.2440 C 0 0 0 0 0 0 -0.9901 -0.5063 0.7363 O 0 0 0 0 0 0 0.0619 0.3071 0.3814 C 0 0 0 0 0 0 -0.0541 1.4528 -0.4443 C 0 0 0 0 0 0 1.0818 2.2266 -0.7534 C 0 0 0 0 0 0 2.3565 1.8880 -0.2573 C 0 0 0 0 0 0 2.4574 0.7338 0.5717 C 0 0 0 0 0 0 1.3280 -0.0439 0.8859 C 0 0 0 0 0 0 4.1317 0.5098 1.0732 S 0 0 0 0 0 0 4.5539 1.9468 0.1377 C 0 0 0 0 0 0 3.5454 2.5695 -0.4862 N 0 0 0 0 0 0 5.8957 2.4023 0.1115 N 0 0 0 0 0 0 6.4493 3.4088 -0.5877 C 0 0 0 0 0 0 5.9018 4.0308 -1.4951 O 0 0 0 0 0 0 7.8905 3.6758 -0.2772 C 0 0 0 0 0 0 8.8394 4.0762 -1.1727 C 0 0 0 0 0 0 10.0209 4.2144 -0.5154 O 0 0 0 0 0 0 9.8230 3.9265 0.8440 N 0 0 0 0 0 0 8.5361 3.6429 0.9926 C 0 0 0 0 0 0 8.0078 3.3424 2.3283 C 0 0 0 0 0 0 6.7958 3.9182 2.7698 C 0 0 0 0 0 0 6.2741 3.5997 4.0389 C 0 0 0 0 0 0 6.9656 2.7072 4.8800 C 0 0 0 0 0 0 8.1806 2.1378 4.4531 C 0 0 0 0 0 0 8.6992 2.4560 3.1823 C 0 0 0 0 0 0 8.8429 4.3581 -2.6376 C 0 0 0 0 0 0 -2.9849 -2.2377 0.4416 H 0 0 0 0 0 0 -3.2826 -1.2394 1.8636 H 0 0 0 0 0 0 -4.2779 -1.0388 0.4218 H 0 0 0 0 0 0 -2.5901 0.8008 0.5806 H 0 0 0 0 0 0 -2.2913 -0.2015 -0.8471 H 0 0 0 0 0 0 -1.0045 1.7599 -0.8537 H 0 0 0 0 0 0 0.9912 3.0984 -1.3825 H 0 0 0 0 0 0 1.4285 -0.9144 1.5159 H 0 0 0 0 0 0 6.5142 1.9167 0.7398 H 0 0 0 0 0 0 6.2633 4.6114 2.1336 H 0 0 0 0 0 0 5.3461 4.0449 4.3691 H 0 0 0 0 0 0 6.5686 2.4658 5.8560 H 0 0 0 0 0 0 8.7175 1.4597 5.1011 H 0 0 0 0 0 0 9.6338 2.0201 2.8573 H 0 0 0 0 0 0 8.2050 5.2124 -2.8640 H 0 0 0 0 0 0 9.8489 4.5821 -2.9922 H 0 0 0 0 0 0 8.4678 3.5012 -3.1965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00811576 > -5.11707 > 6.16365e-05 > 1 > ZINC00811576-381 $$$$ ZINC00812118 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -5.5538 7.0081 0.8866 C 0 0 0 0 0 0 -4.4663 7.9569 0.4101 C 0 0 0 0 0 0 -4.6014 9.3359 0.6613 C 0 0 0 0 0 0 -3.6126 10.2386 0.2313 C 0 0 0 0 0 0 -2.4619 9.7885 -0.4543 C 0 0 0 0 0 0 -2.3359 8.4014 -0.6967 C 0 0 0 0 0 0 -3.3294 7.4798 -0.2842 C 0 0 0 0 0 0 -3.2225 6.0777 -0.5033 N 0 0 0 0 0 0 -2.4718 5.3956 -1.3848 C 0 0 0 0 0 0 -1.6784 5.8987 -2.1781 O 0 0 0 0 0 0 -2.6806 3.9068 -1.3252 C 0 0 0 0 0 0 -4.0050 3.4169 -1.4200 C 0 0 0 0 0 0 -4.2719 2.0375 -1.3806 C 0 0 0 0 0 0 -3.2131 1.1251 -1.2477 C 0 0 0 0 0 0 -1.8857 1.5877 -1.1569 C 0 0 0 0 0 0 -1.6016 2.9816 -1.1971 C 0 0 0 0 0 0 -0.2467 3.3909 -1.0906 C 0 0 0 0 0 0 0.7886 2.4463 -0.9579 C 0 0 0 0 0 0 0.4917 1.0732 -0.9250 C 0 0 0 0 0 0 -0.8440 0.6460 -1.0238 C 0 0 0 0 0 0 -1.4223 10.7431 -0.8998 C 0 0 0 0 0 0 -1.4307 12.0223 -0.5027 N 0 0 0 0 0 0 -0.3570 12.5754 -1.0979 N 0 0 0 0 0 0 0.0025 13.8439 -0.9638 C 0 0 0 0 0 0 1.1095 14.0188 -1.6983 N 0 0 0 0 0 0 1.4168 12.7699 -2.3014 N 0 0 0 0 0 0 0.4982 11.9183 -1.9092 C 0 0 0 0 0 0 -0.0820 10.2641 -2.0046 S 0 0 0 0 0 0 -0.7057 14.8686 -0.1441 C 0 0 0 0 0 0 -5.1543 6.3038 1.6168 H 0 0 0 0 0 0 -6.3736 7.5489 1.3605 H 0 0 0 0 0 0 -5.9682 6.4482 0.0476 H 0 0 0 0 0 0 -5.4671 9.7143 1.1859 H 0 0 0 0 0 0 -3.7456 11.2915 0.4355 H 0 0 0 0 0 0 -1.4501 8.0467 -1.1982 H 0 0 0 0 0 0 -3.8342 5.4988 0.0475 H 0 0 0 0 0 0 -4.8306 4.1031 -1.5458 H 0 0 0 0 0 0 -5.2875 1.6773 -1.4612 H 0 0 0 0 0 0 -3.4244 0.0659 -1.2208 H 0 0 0 0 0 0 0.0318 4.4337 -1.1123 H 0 0 0 0 0 0 1.8138 2.7793 -0.8838 H 0 0 0 0 0 0 1.2870 0.3488 -0.8250 H 0 0 0 0 0 0 -1.0644 -0.4112 -0.9969 H 0 0 0 0 0 0 -0.7305 14.5583 0.9001 H 0 0 0 0 0 0 -0.1899 15.8262 -0.2144 H 0 0 0 0 0 0 -1.7270 14.9921 -0.5031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 28 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00812118 > 31.0525 > 0.0001374 > 1 > ZINC00812118-382 $$$$ ZINC00812730 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.3964 5.8263 0.8941 C 0 0 0 0 0 0 4.2595 4.8847 -0.1598 O 0 0 0 0 0 0 3.2862 3.9169 -0.0454 C 0 0 0 0 0 0 3.1858 2.9856 -1.0965 C 0 0 0 0 0 0 2.2214 1.9605 -1.0676 C 0 0 0 0 0 0 1.3356 1.8461 0.0295 C 0 0 0 0 0 0 1.4260 2.7837 1.0792 C 0 0 0 0 0 0 2.3924 3.8077 1.0475 C 0 0 0 0 0 0 0.3230 0.8537 0.1253 N 0 0 0 0 0 0 0.1913 -0.3008 -0.5495 C 0 0 0 0 0 0 1.0221 -0.7643 -1.3280 O 0 0 0 0 0 0 -1.0398 -1.0862 -0.1973 C 0 0 0 0 0 0 -2.2730 -0.4395 0.0532 C 0 0 0 0 0 0 -3.4197 -1.1929 0.3733 C 0 0 0 0 0 0 -3.3497 -2.6022 0.4514 C 0 0 0 0 0 0 -2.1300 -3.2488 0.1686 C 0 0 0 0 0 0 -0.9837 -2.4964 -0.1545 C 0 0 0 0 0 0 -4.4559 -3.3634 0.7398 O 0 0 0 0 0 0 -5.0839 -3.2481 1.9355 C 0 0 0 0 0 0 -4.7378 -2.4920 2.8460 O 0 0 0 0 0 0 -6.2492 -4.1251 2.0656 C 0 0 0 0 0 0 -7.0969 -4.2607 3.1356 C 0 0 0 0 0 0 -8.1327 -5.2161 2.9097 C 0 0 0 0 0 0 -8.0606 -5.7962 1.6694 C 0 0 0 0 0 0 -6.7137 -5.1798 0.7485 S 0 0 0 0 0 0 4.6410 5.3363 1.8374 H 0 0 0 0 0 0 5.2098 6.5128 0.6592 H 0 0 0 0 0 0 3.4898 6.4201 1.0182 H 0 0 0 0 0 0 3.8582 3.0599 -1.9385 H 0 0 0 0 0 0 2.1790 1.2786 -1.9037 H 0 0 0 0 0 0 0.7584 2.7246 1.9262 H 0 0 0 0 0 0 2.4274 4.4983 1.8757 H 0 0 0 0 0 0 -0.3856 1.0062 0.8235 H 0 0 0 0 0 0 -2.3566 0.6357 -0.0125 H 0 0 0 0 0 0 -4.3564 -0.6880 0.5613 H 0 0 0 0 0 0 -2.0723 -4.3272 0.1995 H 0 0 0 0 0 0 -0.0532 -3.0038 -0.3702 H 0 0 0 0 0 0 -7.0041 -3.7097 4.0609 H 0 0 0 0 0 0 -8.8824 -5.4396 3.6557 H 0 0 0 0 0 0 -8.7108 -6.5450 1.2389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 M END > ZINC00812730 > 23.1286 > 0.000102382 > 1 > ZINC00812730-383 $$$$ ZINC00815344 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -11.4476 10.0229 -0.1579 C 0 0 0 0 0 0 -10.4358 9.2396 -0.9683 C 0 0 0 0 0 0 -9.1750 8.9325 -0.4217 C 0 0 0 0 0 0 -8.2365 8.2035 -1.1780 C 0 0 0 0 0 0 -8.5315 7.7675 -2.4915 C 0 0 0 0 0 0 -9.8034 8.0845 -3.0234 C 0 0 0 0 0 0 -10.7476 8.8132 -2.2735 C 0 0 0 0 0 0 -7.5386 7.0139 -3.2910 C 0 0 0 0 0 0 -7.4782 7.1342 -4.7010 C 0 0 0 0 0 0 -6.5384 6.4036 -5.3893 C 0 0 0 0 0 0 -5.7080 5.5879 -4.6812 N 0 0 0 0 0 0 -5.8079 5.5003 -3.2711 C 0 0 0 0 0 0 -6.7178 6.2284 -2.6002 N 0 0 0 0 0 0 -4.8215 4.6109 -2.9111 C 0 0 0 0 0 0 -4.2114 4.2042 -4.1214 C 0 0 0 0 0 0 -4.7094 4.7875 -5.1873 N 0 0 0 0 0 0 -4.5608 4.1673 -1.5232 C 0 0 0 0 0 0 -5.4508 3.9550 -0.7065 O 0 0 0 0 0 0 -3.2630 4.0290 -1.2255 N 0 0 0 0 0 0 -2.7737 3.6349 0.0902 C 0 0 0 0 0 0 -1.3339 3.1453 0.0615 C 0 0 0 0 0 0 -0.9107 2.1680 -0.8600 C 0 0 0 0 0 0 0.4275 1.7421 -0.8280 C 0 0 0 0 0 0 1.2879 2.3012 0.1321 C 0 0 0 0 0 0 0.8894 3.2263 1.0252 N 0 0 0 0 0 0 -0.3944 3.6313 0.9927 C 0 0 0 0 0 0 -6.4113 6.4642 -6.9004 C 0 0 0 0 0 0 -7.3678 5.7290 -7.4671 F 0 0 0 0 0 0 -6.5173 7.7229 -7.3287 F 0 0 0 0 0 0 -11.3138 11.0924 -0.3212 H 0 0 0 0 0 0 -12.4659 9.7558 -0.4420 H 0 0 0 0 0 0 -11.3328 9.8204 0.9074 H 0 0 0 0 0 0 -8.9203 9.2499 0.5792 H 0 0 0 0 0 0 -7.2747 7.9713 -0.7434 H 0 0 0 0 0 0 -10.0700 7.7543 -4.0158 H 0 0 0 0 0 0 -11.7127 9.0384 -2.7042 H 0 0 0 0 0 0 -8.1485 7.7960 -5.2394 H 0 0 0 0 0 0 -3.4112 3.4858 -4.2349 H 0 0 0 0 0 0 -2.5801 4.2896 -1.9167 H 0 0 0 0 0 0 -3.3965 2.8359 0.4984 H 0 0 0 0 0 0 -2.8723 4.4839 0.7690 H 0 0 0 0 0 0 -1.6003 1.7499 -1.5790 H 0 0 0 0 0 0 0.7906 0.9962 -1.5194 H 0 0 0 0 0 0 2.3223 1.9952 0.1859 H 0 0 0 0 0 0 -0.6768 4.3701 1.7284 H 0 0 0 0 0 0 -5.4508 6.0827 -7.2501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 46 1 0 0 0 M END > ZINC00815344 > -44.379 > 0.000107699 > 1 > ZINC00815344-384 $$$$ ZINC00815577 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -4.1268 8.6508 8.0885 C 0 0 0 0 0 0 -3.2190 8.1663 6.9507 C 0 0 0 0 0 0 -3.4762 6.7011 6.5673 C 0 0 0 0 0 0 -2.5944 6.2373 5.4568 C 0 0 0 0 0 0 -1.3746 5.7271 5.6703 N 0 0 0 0 0 0 -0.7272 5.3936 4.4894 N 0 0 0 0 0 0 -1.4709 5.6780 3.4177 C 0 0 0 0 0 0 -3.0475 6.3861 3.7634 S 0 0 0 0 0 0 -0.9221 5.3898 2.1536 N 0 0 0 0 0 0 -1.4668 5.5802 0.9422 C 0 0 0 0 0 0 -2.5844 6.0577 0.7504 O 0 0 0 0 0 0 -0.6104 5.1622 -0.2635 C 0 0 2 0 0 0 -0.3230 3.6688 -0.2008 C 0 0 0 0 0 0 -1.2834 2.7287 -0.6329 C 0 0 0 0 0 0 -1.0046 1.3505 -0.5559 C 0 0 0 0 0 0 0.2330 0.9097 -0.0486 C 0 0 0 0 0 0 1.1937 1.8467 0.3793 C 0 0 0 0 0 0 0.9231 3.2263 0.3007 C 0 0 0 0 0 0 1.8748 4.1206 0.7302 O 0 0 0 0 0 0 1.8657 5.3964 0.2181 C 0 0 0 0 0 0 0.6778 5.9728 -0.2885 C 0 0 0 0 0 0 0.6961 7.2860 -0.8064 C 0 0 0 0 0 0 1.8946 8.0252 -0.8100 C 0 0 0 0 0 0 3.0756 7.4542 -0.2977 C 0 0 0 0 0 0 3.0597 6.1427 0.2158 C 0 0 0 0 0 0 -3.9168 9.6918 8.3363 H 0 0 0 0 0 0 -5.1795 8.5823 7.8124 H 0 0 0 0 0 0 -3.9772 8.0595 8.9925 H 0 0 0 0 0 0 -2.1751 8.2844 7.2457 H 0 0 0 0 0 0 -3.3644 8.8028 6.0767 H 0 0 0 0 0 0 -4.5143 6.5667 6.2625 H 0 0 0 0 0 0 -3.3169 6.0522 7.4294 H 0 0 0 0 0 0 0.0029 4.9877 2.1670 H 0 0 0 0 0 0 -1.1645 5.3680 -1.1804 H 0 0 0 0 0 0 -2.2374 3.0616 -1.0176 H 0 0 0 0 0 0 -1.7411 0.6308 -0.8841 H 0 0 0 0 0 0 0.4468 -0.1476 0.0123 H 0 0 0 0 0 0 2.1432 1.5078 0.7675 H 0 0 0 0 0 0 -0.2091 7.7311 -1.1953 H 0 0 0 0 0 0 1.9078 9.0317 -1.2038 H 0 0 0 0 0 0 3.9951 8.0216 -0.2985 H 0 0 0 0 0 0 3.9663 5.7052 0.6078 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00815577 > 12_ANS_10_13_21_34 > -7.25643 > 0.000105385 > 1 > 12_ANS_10_13_21_34 > 12_ANS_10_13_21_34 > ZINC00815577-385 $$$$ ZINC00818326 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 9.9696 7.7050 -1.6631 C 0 0 0 0 0 0 8.5885 7.8911 -1.8666 C 0 0 0 0 0 0 7.6791 7.6082 -0.8290 C 0 0 0 0 0 0 8.1476 7.1381 0.4159 C 0 0 0 0 0 0 9.5319 6.9512 0.6161 C 0 0 0 0 0 0 10.4408 7.2348 -0.4220 C 0 0 0 0 0 0 7.1617 6.8259 1.5279 C 0 0 0 0 0 0 6.4056 5.5579 1.2896 C 0 0 0 0 0 0 6.8519 4.4073 0.6817 C 0 0 0 0 0 0 5.8960 3.3884 0.6187 N 0 0 0 0 0 0 4.7392 3.7586 1.1663 C 0 0 0 0 0 0 4.7465 5.4000 1.8095 S 0 0 0 0 0 0 3.6769 2.8346 1.1737 N 0 0 0 0 0 0 2.4370 2.9900 1.6595 C 0 0 0 0 0 0 2.0302 4.0146 2.2055 O 0 0 0 0 0 0 1.5061 1.7774 1.5132 C 0 0 1 0 0 0 1.4031 1.3193 2.4982 H 0 0 0 0 0 0 0.1153 2.1744 0.9781 C 0 0 0 0 0 0 -0.7270 1.0264 0.9317 O 0 0 0 0 0 0 -0.1418 -0.0902 0.3815 C 0 0 0 0 0 0 -0.9636 -1.1614 -0.0183 C 0 0 0 0 0 0 -0.3973 -2.3126 -0.5995 C 0 0 0 0 0 0 0.9967 -2.3963 -0.7811 C 0 0 0 0 0 0 1.8252 -1.3331 -0.3726 C 0 0 0 0 0 0 1.2656 -0.1845 0.2198 C 0 0 0 0 0 0 2.1027 0.8302 0.6221 O 0 0 0 0 0 0 10.6670 7.9221 -2.4592 H 0 0 0 0 0 0 8.2261 8.2498 -2.8191 H 0 0 0 0 0 0 6.6197 7.7473 -0.9914 H 0 0 0 0 0 0 9.9024 6.5884 1.5640 H 0 0 0 0 0 0 11.5003 7.0913 -0.2665 H 0 0 0 0 0 0 6.4680 7.6626 1.6201 H 0 0 0 0 0 0 7.6879 6.7634 2.4809 H 0 0 0 0 0 0 7.8333 4.2307 0.2641 H 0 0 0 0 0 0 3.8614 1.9411 0.7429 H 0 0 0 0 0 0 0.1907 2.6150 -0.0173 H 0 0 0 0 0 0 -0.3536 2.9176 1.6241 H 0 0 0 0 0 0 -2.0333 -1.0931 0.1148 H 0 0 0 0 0 0 -1.0338 -3.1289 -0.9092 H 0 0 0 0 0 0 1.4315 -3.2776 -1.2304 H 0 0 0 0 0 0 2.8947 -1.4021 -0.5064 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC00818326 > 16_R_26_14_18_17 > 2.06108 > 0.000171279 > 1 > 16_R_26_14_18_17 > 16_R_26_14_18_17 > ZINC00818326-386 $$$$ ZINC00818331 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.6471 0.2799 -0.8295 C 0 0 0 0 0 0 0.1313 1.5673 -0.2210 C 0 0 0 0 0 0 -0.9139 1.5355 0.7246 C 0 0 0 0 0 0 -1.3922 2.7338 1.2885 C 0 0 0 0 0 0 -0.8267 3.9669 0.9109 C 0 0 0 0 0 0 0.2221 4.0044 -0.0318 C 0 0 0 0 0 0 0.6987 2.8025 -0.5955 C 0 0 0 0 0 0 0.8312 5.3307 -0.4506 C 0 0 0 0 0 0 0.4115 5.7528 -1.8227 C 0 0 0 0 0 0 -0.7834 5.5041 -2.4578 C 0 0 0 0 0 0 -0.8680 6.0448 -3.7449 N 0 0 0 0 0 0 0.2459 6.6914 -4.0856 C 0 0 0 0 0 0 1.4866 6.6858 -2.8333 S 0 0 0 0 0 0 0.3093 7.2882 -5.3593 N 0 0 0 0 0 0 1.3200 7.9743 -5.9118 C 0 0 0 0 0 0 2.3921 8.1997 -5.3521 O 0 0 0 0 0 0 1.0696 8.5039 -7.3314 C 0 0 1 0 0 0 0.9071 9.5804 -7.2585 H 0 0 0 0 0 0 2.2569 8.2215 -8.2741 C 0 0 0 0 0 0 2.0023 8.7962 -9.5527 O 0 0 0 0 0 0 0.7415 8.5551 -10.0469 C 0 0 0 0 0 0 0.4932 8.7790 -11.4147 C 0 0 0 0 0 0 -0.7826 8.5270 -11.9556 C 0 0 0 0 0 0 -1.8169 8.0509 -11.1269 C 0 0 0 0 0 0 -1.5781 7.8361 -9.7555 C 0 0 0 0 0 0 -0.3076 8.0974 -9.2069 C 0 0 0 0 0 0 -0.1104 7.8922 -7.8611 O 0 0 0 0 0 0 0.9926 0.4442 -1.8506 H 0 0 0 0 0 0 1.4805 -0.1059 -0.2421 H 0 0 0 0 0 0 -0.1348 -0.4795 -0.8579 H 0 0 0 0 0 0 -1.3531 0.5937 1.0208 H 0 0 0 0 0 0 -2.1943 2.7066 2.0116 H 0 0 0 0 0 0 -1.2025 4.8813 1.3467 H 0 0 0 0 0 0 1.4989 2.8328 -1.3215 H 0 0 0 0 0 0 0.5599 6.1047 0.2681 H 0 0 0 0 0 0 1.9173 5.2420 -0.4037 H 0 0 0 0 0 0 -1.6245 4.9488 -2.0669 H 0 0 0 0 0 0 -0.5041 7.1737 -5.9451 H 0 0 0 0 0 0 3.1781 8.6537 -7.8816 H 0 0 0 0 0 0 2.4248 7.1485 -8.3807 H 0 0 0 0 0 0 1.2892 9.1373 -12.0509 H 0 0 0 0 0 0 -0.9653 8.6957 -13.0071 H 0 0 0 0 0 0 -2.7949 7.8538 -11.5418 H 0 0 0 0 0 0 -2.3746 7.4775 -9.1203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC00818331 > 17_R_27_15_19_18 > 0.0791952 > 8.64911e-05 > 1 > 17_R_27_15_19_18 > 17_R_27_15_19_18 > ZINC00818331-387 $$$$ ZINC00818333 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.5917 9.9484 -5.8495 C 0 0 0 0 0 0 3.2688 10.2899 -4.4098 C 0 0 0 0 0 0 4.0039 11.2863 -3.7356 C 0 0 0 0 0 0 3.7022 11.6018 -2.3969 C 0 0 0 0 0 0 2.6644 10.9242 -1.7285 C 0 0 0 0 0 0 1.9228 9.9292 -2.3994 C 0 0 0 0 0 0 2.2278 9.6149 -3.7402 C 0 0 0 0 0 0 0.8080 9.1882 -1.6828 C 0 0 0 0 0 0 1.1862 7.7885 -1.3156 C 0 0 0 0 0 0 2.4309 7.3065 -0.9818 C 0 0 0 0 0 0 2.4514 5.9407 -0.6815 N 0 0 0 0 0 0 1.2424 5.3912 -0.7876 C 0 0 0 0 0 0 -0.0189 6.5264 -1.2650 S 0 0 0 0 0 0 1.1072 4.0159 -0.5176 N 0 0 0 0 0 0 -0.0013 3.2625 -0.5497 C 0 0 0 0 0 0 -1.1192 3.6866 -0.8392 O 0 0 0 0 0 0 0.1908 1.7779 -0.2069 C 0 0 2 0 0 0 0.1211 1.2124 -1.1374 H 0 0 0 0 0 0 -0.8712 1.2699 0.7893 C 0 0 0 0 0 0 -0.6901 -0.1253 1.0144 O 0 0 0 0 0 0 0.6125 -0.5030 1.2436 C 0 0 0 0 0 0 0.8645 -1.7716 1.8002 C 0 0 0 0 0 0 2.1860 -2.1826 2.0617 C 0 0 0 0 0 0 3.2621 -1.3241 1.7646 C 0 0 0 0 0 0 3.0173 -0.0586 1.1969 C 0 0 0 0 0 0 1.6987 0.3530 0.9224 C 0 0 0 0 0 0 1.4935 1.5886 0.3537 O 0 0 0 0 0 0 2.9831 10.5508 -6.5241 H 0 0 0 0 0 0 4.6422 10.1397 -6.0701 H 0 0 0 0 0 0 3.3923 8.8959 -6.0531 H 0 0 0 0 0 0 4.8013 11.8119 -4.2410 H 0 0 0 0 0 0 4.2682 12.3646 -1.8822 H 0 0 0 0 0 0 2.4423 11.1711 -0.7003 H 0 0 0 0 0 0 1.6623 8.8488 -4.2517 H 0 0 0 0 0 0 -0.0714 9.1796 -2.3281 H 0 0 0 0 0 0 0.5188 9.7354 -0.7850 H 0 0 0 0 0 0 3.3545 7.8664 -0.9365 H 0 0 0 0 0 0 1.9500 3.5303 -0.2498 H 0 0 0 0 0 0 -1.8778 1.4262 0.3998 H 0 0 0 0 0 0 -0.8061 1.8062 1.7374 H 0 0 0 0 0 0 0.0381 -2.4264 2.0343 H 0 0 0 0 0 0 2.3725 -3.1552 2.4940 H 0 0 0 0 0 0 4.2760 -1.6373 1.9685 H 0 0 0 0 0 0 3.8443 0.5955 0.9633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC00818333 > 17_S_27_15_19_18 > 0.0804443 > 9.72685e-05 > 1 > 17_S_27_15_19_18 > 17_S_27_15_19_18 > ZINC00818333-388 $$$$ ZINC00818335 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 10.4618 8.5360 -2.8877 C 0 0 0 0 0 0 9.5370 8.1451 -1.7537 C 0 0 0 0 0 0 8.1422 8.2955 -1.8942 C 0 0 0 0 0 0 7.2822 7.9291 -0.8412 C 0 0 0 0 0 0 7.8108 7.4090 0.3584 C 0 0 0 0 0 0 9.2062 7.2557 0.4970 C 0 0 0 0 0 0 10.0664 7.6224 -0.5561 C 0 0 0 0 0 0 6.8780 7.0053 1.4864 C 0 0 0 0 0 0 6.1757 5.7113 1.2229 C 0 0 0 0 0 0 6.6261 4.6341 0.4950 C 0 0 0 0 0 0 5.7261 3.5648 0.4432 N 0 0 0 0 0 0 4.6071 3.8249 1.1177 C 0 0 0 0 0 0 4.5838 5.4161 1.8761 S 0 0 0 0 0 0 3.6029 2.8386 1.1524 N 0 0 0 0 0 0 2.4072 2.8837 1.7573 C 0 0 0 0 0 0 1.9971 3.8416 2.4111 O 0 0 0 0 0 0 1.5354 1.6285 1.6065 C 0 0 1 0 0 0 1.5505 1.0992 2.5605 H 0 0 0 0 0 0 0.0808 1.9740 1.2284 C 0 0 0 0 0 0 -0.6974 0.7819 1.1736 O 0 0 0 0 0 0 -0.1052 -0.2565 0.4931 C 0 0 0 0 0 0 -0.9002 -1.3469 0.0911 C 0 0 0 0 0 0 -0.3279 -2.4188 -0.6211 C 0 0 0 0 0 0 1.0455 -2.4037 -0.9322 C 0 0 0 0 0 0 1.8484 -1.3213 -0.5228 C 0 0 0 0 0 0 1.2839 -0.2523 0.1997 C 0 0 0 0 0 0 2.0975 0.7826 0.5986 O 0 0 0 0 0 0 11.4305 8.8604 -2.5064 H 0 0 0 0 0 0 10.6204 7.6869 -3.5528 H 0 0 0 0 0 0 10.0390 9.3551 -3.4700 H 0 0 0 0 0 0 7.7256 8.6901 -2.8098 H 0 0 0 0 0 0 6.2138 8.0423 -0.9578 H 0 0 0 0 0 0 9.6230 6.8538 1.4092 H 0 0 0 0 0 0 11.1337 7.4995 -0.4402 H 0 0 0 0 0 0 6.1478 7.8021 1.6337 H 0 0 0 0 0 0 7.4382 6.9331 2.4192 H 0 0 0 0 0 0 7.5725 4.5469 -0.0202 H 0 0 0 0 0 0 3.7955 1.9896 0.6425 H 0 0 0 0 0 0 0.0381 2.4849 0.2651 H 0 0 0 0 0 0 -0.3661 2.6413 1.9664 H 0 0 0 0 0 0 -1.9549 -1.3541 0.3240 H 0 0 0 0 0 0 -0.9444 -3.2501 -0.9315 H 0 0 0 0 0 0 1.4846 -3.2239 -1.4819 H 0 0 0 0 0 0 2.9029 -1.3148 -0.7564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC00818335 > 17_R_27_15_19_18 > 0.142124 > 0.000115087 > 1 > 17_R_27_15_19_18 > 17_R_27_15_19_18 > ZINC00818335-389 $$$$ ZINC00818336 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.3082 11.8869 -4.4598 C 0 0 0 0 0 0 4.1673 11.1683 -3.7699 C 0 0 0 0 0 0 3.4240 10.1913 -4.4632 C 0 0 0 0 0 0 2.3617 9.5250 -3.8225 C 0 0 0 0 0 0 2.0347 9.8324 -2.4856 C 0 0 0 0 0 0 2.7782 10.8107 -1.7929 C 0 0 0 0 0 0 3.8405 11.4774 -2.4337 C 0 0 0 0 0 0 0.8951 9.1030 -1.7963 C 0 0 0 0 0 0 1.2575 7.7082 -1.3961 C 0 0 0 0 0 0 2.4935 7.2224 -1.0364 C 0 0 0 0 0 0 2.4982 5.8629 -0.7080 N 0 0 0 0 0 0 1.2859 5.3217 -0.8183 C 0 0 0 0 0 0 0.0408 6.4577 -1.3350 S 0 0 0 0 0 0 1.1352 3.9535 -0.5220 N 0 0 0 0 0 0 0.0201 3.2097 -0.5506 C 0 0 0 0 0 0 -1.0909 3.6381 -0.8597 O 0 0 0 0 0 0 0.1950 1.7305 -0.1765 C 0 0 2 0 0 0 0.1301 1.1473 -1.0964 H 0 0 0 0 0 0 -0.8822 1.2517 0.8179 C 0 0 0 0 0 0 -0.7162 -0.1402 1.0725 O 0 0 0 0 0 0 0.5804 -0.5249 1.3232 C 0 0 0 0 0 0 0.8149 -1.7844 1.9074 C 0 0 0 0 0 0 2.1297 -2.2019 2.1913 C 0 0 0 0 0 0 3.2167 -1.3590 1.8890 C 0 0 0 0 0 0 2.9895 -0.1028 1.2939 C 0 0 0 0 0 0 1.6777 0.3149 0.9971 C 0 0 0 0 0 0 1.4899 1.5408 0.4019 O 0 0 0 0 0 0 4.9401 12.7834 -4.9592 H 0 0 0 0 0 0 6.0737 12.1825 -3.7419 H 0 0 0 0 0 0 5.7778 11.2455 -5.2061 H 0 0 0 0 0 0 3.6652 9.9477 -5.4879 H 0 0 0 0 0 0 1.8003 8.7728 -4.3581 H 0 0 0 0 0 0 2.5392 11.0531 -0.7675 H 0 0 0 0 0 0 4.4026 12.2264 -1.8946 H 0 0 0 0 0 0 0.0372 9.0863 -2.4697 H 0 0 0 0 0 0 0.5777 9.6642 -0.9168 H 0 0 0 0 0 0 3.4215 7.7751 -0.9902 H 0 0 0 0 0 0 1.9706 3.4659 -0.2355 H 0 0 0 0 0 0 -1.8832 1.4092 0.4144 H 0 0 0 0 0 0 -0.8224 1.8062 1.7558 H 0 0 0 0 0 0 -0.0199 -2.4270 2.1454 H 0 0 0 0 0 0 2.3027 -3.1674 2.6446 H 0 0 0 0 0 0 4.2254 -1.6771 2.1100 H 0 0 0 0 0 0 3.8248 0.5392 1.0565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC00818336 > 17_S_27_15_19_18 > 0.142356 > 0.0001104 > 1 > 17_S_27_15_19_18 > 17_S_27_15_19_18 > ZINC00818336-390 $$$$ ZINC00818337 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 9.0761 8.7098 -0.2198 C 0 0 0 0 0 0 8.4430 9.4534 0.7935 C 0 0 0 0 0 0 7.8041 8.7876 1.8568 C 0 0 0 0 0 0 7.7942 7.3800 1.9137 C 0 0 0 0 0 0 8.4313 6.6281 0.8962 C 0 0 0 0 0 0 9.0698 7.3027 -0.1678 C 0 0 0 0 0 0 8.4379 5.1071 0.9189 C 0 0 0 0 0 0 7.2265 4.5267 0.2636 C 0 0 0 0 0 0 6.8778 4.5954 -1.0641 C 0 0 0 0 0 0 5.6775 3.9499 -1.3659 N 0 0 0 0 0 0 5.1147 3.4007 -0.2873 C 0 0 0 0 0 0 6.0380 3.6409 1.1868 S 0 0 0 0 0 0 3.8892 2.6972 -0.2892 N 0 0 0 0 0 0 3.1000 2.3399 -1.3155 C 0 0 0 0 0 0 3.3355 2.5675 -2.5009 O 0 0 0 0 0 0 1.8175 1.5912 -0.9252 C 0 0 1 0 0 0 0.9806 2.2792 -1.0557 H 0 0 0 0 0 0 1.5943 0.3337 -1.7894 C 0 0 0 0 0 0 0.3601 -0.2825 -1.4328 O 0 0 0 0 0 0 0.1533 -0.4092 -0.0789 C 0 0 0 0 0 0 -0.8517 -1.2843 0.3757 C 0 0 0 0 0 0 -1.0794 -1.4487 1.7559 C 0 0 0 0 0 0 -0.3015 -0.7345 2.6876 C 0 0 0 0 0 0 0.6976 0.1511 2.2389 C 0 0 0 0 0 0 0.9221 0.3281 0.8598 C 0 0 0 0 0 0 1.8951 1.2114 0.4533 O 0 0 0 0 0 0 6.9938 6.6103 3.2382 Cl 0 0 0 0 0 0 9.5653 9.2189 -1.0383 H 0 0 0 0 0 0 8.4452 10.5331 0.7553 H 0 0 0 0 0 0 7.3162 9.3575 2.6339 H 0 0 0 0 0 0 9.5561 6.7415 -0.9526 H 0 0 0 0 0 0 8.5255 4.7500 1.9453 H 0 0 0 0 0 0 9.3326 4.7459 0.4108 H 0 0 0 0 0 0 7.4208 5.0843 -1.8602 H 0 0 0 0 0 0 3.5480 2.3931 0.6104 H 0 0 0 0 0 0 2.4108 -0.3787 -1.6611 H 0 0 0 0 0 0 1.5555 0.5905 -2.8487 H 0 0 0 0 0 0 -1.4431 -1.8366 -0.3397 H 0 0 0 0 0 0 -1.8488 -2.1257 2.0983 H 0 0 0 0 0 0 -0.4737 -0.8627 3.7465 H 0 0 0 0 0 0 1.2875 0.7032 2.9554 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC00818337 > 16_R_26_14_18_17 > 9.21863 > 0.00010362 > 1 > 16_R_26_14_18_17 > 16_R_26_14_18_17 > ZINC00818337-391 $$$$ ZINC00818338 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.3624 10.0009 -4.5948 C 0 0 0 0 0 0 3.5705 10.6891 -4.3777 C 0 0 0 0 0 0 3.9916 10.9694 -3.0638 C 0 0 0 0 0 0 3.2097 10.5668 -1.9631 C 0 0 0 0 0 0 1.9903 9.8787 -2.1779 C 0 0 0 0 0 0 1.5766 9.5972 -3.4983 C 0 0 0 0 0 0 1.1151 9.4236 -1.0202 C 0 0 0 0 0 0 1.4174 8.0195 -0.6111 C 0 0 0 0 0 0 2.3882 7.5931 0.2638 C 0 0 0 0 0 0 2.4252 6.2063 0.4392 N 0 0 0 0 0 0 1.5015 5.5875 -0.2953 C 0 0 0 0 0 0 0.5067 6.6781 -1.2589 S 0 0 0 0 0 0 1.4223 4.1835 -0.2265 N 0 0 0 0 0 0 0.5723 3.3622 -0.8593 C 0 0 0 0 0 0 -0.3070 3.7376 -1.6336 O 0 0 0 0 0 0 0.7556 1.8642 -0.5748 C 0 0 2 0 0 0 1.2191 1.4152 -1.4547 H 0 0 0 0 0 0 -0.5846 1.1609 -0.2791 C 0 0 0 0 0 0 -0.3645 -0.2347 -0.0954 O 0 0 0 0 0 0 0.6967 -0.5431 0.7236 C 0 0 0 0 0 0 0.8009 -1.8495 1.2383 C 0 0 0 0 0 0 1.8668 -2.1936 2.0922 C 0 0 0 0 0 0 2.8351 -1.2294 2.4331 C 0 0 0 0 0 0 2.7428 0.0760 1.9122 C 0 0 0 0 0 0 1.6857 0.4223 1.0486 C 0 0 0 0 0 0 1.6319 1.7010 0.5444 O 0 0 0 0 0 0 3.7768 10.9242 -0.3698 Cl 0 0 0 0 0 0 2.0387 9.7797 -5.6020 H 0 0 0 0 0 0 4.1759 10.9989 -5.2172 H 0 0 0 0 0 0 4.9210 11.4935 -2.8963 H 0 0 0 0 0 0 0.6536 9.0629 -3.6731 H 0 0 0 0 0 0 0.0688 9.5031 -1.3175 H 0 0 0 0 0 0 1.2221 10.0956 -0.1689 H 0 0 0 0 0 0 3.0960 8.2075 0.8023 H 0 0 0 0 0 0 2.0807 3.7303 0.3891 H 0 0 0 0 0 0 -1.2844 1.2915 -1.1054 H 0 0 0 0 0 0 -1.0570 1.5784 0.6116 H 0 0 0 0 0 0 0.0539 -2.5863 0.9819 H 0 0 0 0 0 0 1.9383 -3.1964 2.4882 H 0 0 0 0 0 0 3.6510 -1.4916 3.0912 H 0 0 0 0 0 0 3.4902 0.8120 2.1693 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC00818338 > 16_S_26_14_18_17 > 2.20307 > 0.000129273 > 1 > 16_S_26_14_18_17 > 16_S_26_14_18_17 > ZINC00818338-392 $$$$ ZINC00818346 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.0679 -2.1903 2.1272 C 0 0 0 0 0 0 3.1373 -1.2745 2.0946 C 0 0 0 0 0 0 2.9530 0.0036 1.5322 C 0 0 0 0 0 0 1.7021 0.3708 0.9992 C 0 0 0 0 0 0 0.6178 -0.5441 1.0531 C 0 0 0 0 0 0 0.8116 -1.8244 1.6061 C 0 0 0 0 0 0 -0.6252 -0.2121 0.5664 O 0 0 0 0 0 0 -0.8258 1.1826 0.3562 C 0 0 0 0 0 0 0.3945 1.7791 -0.3741 C 0 0 2 0 0 0 0.5508 1.2530 -1.3172 H 0 0 0 0 0 0 1.5583 1.6207 0.4431 O 0 0 0 0 0 0 0.2035 3.2680 -0.6983 C 0 0 0 0 0 0 -0.8490 3.6575 -1.2022 O 0 0 0 0 0 0 1.2409 4.0656 -0.4062 N 0 0 0 0 0 0 1.3595 5.4559 -0.5949 C 0 0 0 0 0 0 2.4889 6.0524 -0.2152 N 0 0 0 0 0 0 2.4631 7.4273 -0.4687 C 0 0 0 0 0 0 1.2941 7.8687 -1.0425 C 0 0 0 0 0 0 0.1712 6.5554 -1.2929 S 0 0 0 0 0 0 0.9419 9.2663 -1.4363 C 0 0 0 0 0 0 2.0037 9.8975 -2.3192 C 0 0 0 0 0 0 2.8247 10.9326 -1.8221 C 0 0 0 0 0 0 3.8116 11.5088 -2.6465 C 0 0 0 0 0 0 3.9823 11.0534 -3.9674 C 0 0 0 0 0 0 3.1663 10.0206 -4.4657 C 0 0 0 0 0 0 2.1785 9.4430 -3.6438 C 0 0 0 0 0 0 4.9313 11.6078 -4.7570 F 0 0 0 0 0 0 2.2088 -3.1724 2.5550 H 0 0 0 0 0 0 4.1004 -1.5533 2.4974 H 0 0 0 0 0 0 3.7763 0.7019 1.5018 H 0 0 0 0 0 0 -0.0112 -2.5235 1.6371 H 0 0 0 0 0 0 -1.7348 1.3131 -0.2322 H 0 0 0 0 0 0 -0.9888 1.6786 1.3145 H 0 0 0 0 0 0 2.0321 3.6043 0.0171 H 0 0 0 0 0 0 3.3272 8.0232 -0.2112 H 0 0 0 0 0 0 -0.0082 9.2793 -1.9722 H 0 0 0 0 0 0 0.7928 9.8718 -0.5417 H 0 0 0 0 0 0 2.7039 11.2890 -0.8093 H 0 0 0 0 0 0 4.4415 12.3010 -2.2701 H 0 0 0 0 0 0 3.3027 9.6733 -5.4791 H 0 0 0 0 0 0 1.5583 8.6466 -4.0300 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00818346 > 9_S_11_12_8_10 > 0.368524 > 0.00011209 > 1 > 9_S_11_12_8_10 > 9_S_11_12_8_10 > ZINC00818346-393 $$$$ ZINC00818354 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 8.7334 6.7786 -1.7462 C 0 0 0 0 0 0 8.6279 8.1742 -1.8994 C 0 0 0 0 0 0 8.2470 8.9734 -0.8043 C 0 0 0 0 0 0 7.9689 8.3814 0.4425 C 0 0 0 0 0 0 8.0669 6.9808 0.6009 C 0 0 0 0 0 0 8.4562 6.1842 -0.4996 C 0 0 0 0 0 0 7.7698 6.3365 1.9475 C 0 0 0 0 0 0 6.8610 5.1525 1.8453 C 0 0 0 0 0 0 7.1667 3.8366 2.0982 C 0 0 0 0 0 0 6.0975 2.9572 1.9047 N 0 0 0 0 0 0 4.9931 3.5948 1.5162 C 0 0 0 0 0 0 5.1932 5.3392 1.3604 S 0 0 0 0 0 0 3.8305 2.8356 1.2821 N 0 0 0 0 0 0 2.6230 3.2575 0.8804 C 0 0 0 0 0 0 2.3393 4.4327 0.6538 O 0 0 0 0 0 0 1.5546 2.1662 0.7196 C 0 0 1 0 0 0 0.8633 2.2543 1.5593 H 0 0 0 0 0 0 0.7796 2.3036 -0.6065 C 0 0 0 0 0 0 -0.2428 1.3134 -0.6703 O 0 0 0 0 0 0 0.1625 0.0489 -0.3117 C 0 0 0 0 0 0 -0.6525 -1.0479 -0.6515 C 0 0 0 0 0 0 -0.2588 -2.3571 -0.3127 C 0 0 0 0 0 0 0.9536 -2.5731 0.3705 C 0 0 0 0 0 0 1.7675 -1.4791 0.7234 C 0 0 0 0 0 0 1.3733 -0.1669 0.3975 C 0 0 0 0 0 0 2.1826 0.8813 0.7695 O 0 0 0 0 0 0 7.6133 9.1679 1.4861 F 0 0 0 0 0 0 9.0251 6.1630 -2.5852 H 0 0 0 0 0 0 8.8387 8.6321 -2.8549 H 0 0 0 0 0 0 8.1666 10.0445 -0.9152 H 0 0 0 0 0 0 8.5369 5.1122 -0.3925 H 0 0 0 0 0 0 7.3247 7.0675 2.6232 H 0 0 0 0 0 0 8.7174 6.0451 2.4012 H 0 0 0 0 0 0 8.1195 3.4367 2.4144 H 0 0 0 0 0 0 3.9140 1.8393 1.4167 H 0 0 0 0 0 0 1.4478 2.1969 -1.4626 H 0 0 0 0 0 0 0.3112 3.2854 -0.6846 H 0 0 0 0 0 0 -1.5787 -0.8817 -1.1817 H 0 0 0 0 0 0 -0.8861 -3.1950 -0.5809 H 0 0 0 0 0 0 1.2578 -3.5775 0.6275 H 0 0 0 0 0 0 2.6934 -1.6463 1.2536 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC00818354 > 16_R_26_14_18_17 > 2.50227 > 9.24365e-05 > 1 > 16_R_26_14_18_17 > 16_R_26_14_18_17 > ZINC00818354-394 $$$$ ZINC00818355 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.5104 10.0081 -4.5835 C 0 0 0 0 0 0 3.6515 10.7828 -4.2980 C 0 0 0 0 0 0 3.9652 11.1067 -2.9634 C 0 0 0 0 0 0 3.1395 10.6596 -1.9143 C 0 0 0 0 0 0 1.9923 9.8868 -2.1972 C 0 0 0 0 0 0 1.6829 9.5606 -3.5350 C 0 0 0 0 0 0 1.0968 9.3978 -1.0736 C 0 0 0 0 0 0 1.4095 7.9900 -0.6871 C 0 0 0 0 0 0 2.4568 7.5522 0.0880 C 0 0 0 0 0 0 2.4865 6.1661 0.2713 N 0 0 0 0 0 0 1.4815 5.5598 -0.3599 C 0 0 0 0 0 0 0.4136 6.6621 -1.2276 S 0 0 0 0 0 0 1.3840 4.1580 -0.2701 N 0 0 0 0 0 0 0.4625 3.3478 -0.8104 C 0 0 0 0 0 0 -0.4788 3.7333 -1.5023 O 0 0 0 0 0 0 0.6442 1.8492 -0.5286 C 0 0 2 0 0 0 1.0123 1.3832 -1.4440 H 0 0 0 0 0 0 -0.6743 1.1753 -0.0978 C 0 0 0 0 0 0 -0.4638 -0.2227 0.0790 O 0 0 0 0 0 0 0.6653 -0.5447 0.7956 C 0 0 0 0 0 0 0.7939 -1.8483 1.3120 C 0 0 0 0 0 0 1.9303 -2.2056 2.0634 C 0 0 0 0 0 0 2.9449 -1.2578 2.2992 C 0 0 0 0 0 0 2.8276 0.0444 1.7754 C 0 0 0 0 0 0 1.6989 0.4039 1.0135 C 0 0 0 0 0 0 1.6210 1.6788 0.5029 O 0 0 0 0 0 0 3.4567 10.9704 -0.6346 F 0 0 0 0 0 0 2.2704 9.7548 -5.6065 H 0 0 0 0 0 0 4.2877 11.1259 -5.1009 H 0 0 0 0 0 0 4.8410 11.6971 -2.7388 H 0 0 0 0 0 0 0.8118 8.9610 -3.7578 H 0 0 0 0 0 0 0.0557 9.4795 -1.3876 H 0 0 0 0 0 0 1.1988 10.0520 -0.2068 H 0 0 0 0 0 0 3.2263 8.1591 0.5445 H 0 0 0 0 0 0 2.0903 3.6975 0.2840 H 0 0 0 0 0 0 -1.4478 1.3123 -0.8543 H 0 0 0 0 0 0 -1.0507 1.6100 0.8296 H 0 0 0 0 0 0 0.0119 -2.5723 1.1367 H 0 0 0 0 0 0 2.0206 -3.2060 2.4616 H 0 0 0 0 0 0 3.8153 -1.5301 2.8787 H 0 0 0 0 0 0 3.6099 0.7678 1.9515 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC00818355 > 16_S_26_14_18_17 > 1.57407 > 0.000131223 > 1 > 16_S_26_14_18_17 > 16_S_26_14_18_17 > ZINC00818355-395 $$$$ ZINC00819397 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.4504 -1.7757 -0.9514 C 0 0 0 0 0 0 7.1714 -0.9717 -0.8427 C 0 0 0 0 0 0 6.8623 0.0034 -1.8126 C 0 0 0 0 0 0 5.6741 0.7526 -1.7099 C 0 0 0 0 0 0 4.7834 0.5290 -0.6406 C 0 0 0 0 0 0 5.0996 -0.4393 0.3355 C 0 0 0 0 0 0 6.2876 -1.1884 0.2339 C 0 0 0 0 0 0 3.6603 1.2614 -0.5530 N 0 0 0 0 0 0 2.3291 0.9443 -0.3566 C 0 0 0 0 0 0 1.3682 1.8622 -0.3913 N 0 0 0 0 0 0 0.0967 1.3151 -0.1584 C 0 0 0 0 0 0 0.1233 -0.0517 -0.0177 C 0 0 0 0 0 0 1.7399 -0.6940 -0.0962 S 0 0 0 0 0 0 -1.1754 2.1059 -0.1794 C 0 0 0 0 0 0 -2.1632 1.6465 -0.7557 O 0 0 0 0 0 0 -1.1997 3.3039 0.4600 N 0 0 0 0 0 0 -2.3373 4.2221 0.3040 C 0 0 0 0 0 0 -3.0464 4.4504 1.6449 C 0 0 0 0 0 0 -2.0741 4.8527 2.7358 C 0 0 0 0 0 0 -2.5388 5.5505 3.8695 C 0 0 0 0 0 0 -1.6382 5.9361 4.8806 C 0 0 0 0 0 0 -0.2707 5.6252 4.7601 C 0 0 0 0 0 0 0.1954 4.9260 3.6303 C 0 0 0 0 0 0 -0.7018 4.5338 2.6150 C 0 0 0 0 0 0 -0.1701 3.7676 1.4086 C 0 0 0 0 0 0 9.2598 -1.2675 -0.4269 H 0 0 0 0 0 0 8.3259 -2.7668 -0.5140 H 0 0 0 0 0 0 8.7429 -1.9038 -1.9940 H 0 0 0 0 0 0 7.5336 0.1820 -2.6398 H 0 0 0 0 0 0 5.4513 1.4925 -2.4646 H 0 0 0 0 0 0 4.4377 -0.6093 1.1718 H 0 0 0 0 0 0 6.5163 -1.9265 0.9886 H 0 0 0 0 0 0 3.7538 2.1954 -0.9188 H 0 0 0 0 0 0 -0.7232 -0.7080 0.1175 H 0 0 0 0 0 0 -1.9482 5.1717 -0.0655 H 0 0 0 0 0 0 -3.0603 3.8911 -0.4435 H 0 0 0 0 0 0 -3.5568 3.5385 1.9573 H 0 0 0 0 0 0 -3.8119 5.2192 1.5328 H 0 0 0 0 0 0 -3.5869 5.7943 3.9674 H 0 0 0 0 0 0 -1.9964 6.4715 5.7478 H 0 0 0 0 0 0 0.4211 5.9216 5.5352 H 0 0 0 0 0 0 1.2463 4.6887 3.5468 H 0 0 0 0 0 0 0.3943 2.9320 1.8238 H 0 0 0 0 0 0 0.5422 4.3966 0.8732 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00819397 > 4.62523 > 9.69692e-05 > 1 > ZINC00819397-396 $$$$ ZINC00819408 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.0634 8.2923 -9.5366 C 0 0 0 0 0 0 -6.3070 7.1120 -8.7856 O 0 0 0 0 0 0 -5.5750 6.9108 -7.6364 C 0 0 0 0 0 0 -5.8375 5.7316 -6.9119 C 0 0 0 0 0 0 -5.1379 5.4416 -5.7252 C 0 0 0 0 0 0 -4.1548 6.3301 -5.2489 C 0 0 0 0 0 0 -3.8915 7.5177 -5.9612 C 0 0 0 0 0 0 -4.5926 7.8070 -7.1478 C 0 0 0 0 0 0 -3.5033 6.0449 -4.1096 N 0 0 0 0 0 0 -2.1676 6.0204 -3.7524 C 0 0 0 0 0 0 -1.7584 5.5834 -2.5658 N 0 0 0 0 0 0 -0.3607 5.6079 -2.4396 C 0 0 0 0 0 0 0.2660 6.1211 -3.5497 C 0 0 0 0 0 0 -0.8579 6.5172 -4.8191 S 0 0 0 0 0 0 0.3728 5.2406 -1.1884 C 0 0 0 0 0 0 1.2498 5.9923 -0.7589 O 0 0 0 0 0 0 0.0579 4.0711 -0.5775 N 0 0 0 0 0 0 0.6237 3.7134 0.7302 C 0 0 0 0 0 0 1.5704 2.5085 0.6035 C 0 0 0 0 0 0 0.9172 1.3798 -0.0619 N 0 0 0 0 0 0 0.2652 1.7260 -1.3264 C 0 0 0 0 0 0 -0.6659 2.9430 -1.1858 C 0 0 0 0 0 0 1.0132 0.1069 0.3924 C 0 0 0 0 0 0 2.1971 -0.3487 1.0178 C 0 0 0 0 0 0 2.2982 -1.6720 1.4899 C 0 0 0 0 0 0 1.2142 -2.5575 1.3456 C 0 0 0 0 0 0 0.0294 -2.1153 0.7284 C 0 0 0 0 0 0 -0.0693 -0.7923 0.2550 C 0 0 0 0 0 0 -6.2804 9.1880 -8.9529 H 0 0 0 0 0 0 -5.0332 8.3328 -9.8928 H 0 0 0 0 0 0 -6.7145 8.3033 -10.4105 H 0 0 0 0 0 0 -6.5857 5.0419 -7.2733 H 0 0 0 0 0 0 -5.3592 4.5281 -5.1933 H 0 0 0 0 0 0 -3.1554 8.2200 -5.5989 H 0 0 0 0 0 0 -4.3586 8.7262 -7.6614 H 0 0 0 0 0 0 -4.0623 5.5562 -3.4281 H 0 0 0 0 0 0 1.3242 6.2910 -3.6788 H 0 0 0 0 0 0 -0.1977 3.4631 1.4027 H 0 0 0 0 0 0 1.1476 4.5432 1.2077 H 0 0 0 0 0 0 1.9068 2.2262 1.6020 H 0 0 0 0 0 0 2.4609 2.7881 0.0385 H 0 0 0 0 0 0 1.0460 1.9500 -2.0548 H 0 0 0 0 0 0 -0.2877 0.8842 -1.7426 H 0 0 0 0 0 0 -1.5161 2.6910 -0.5509 H 0 0 0 0 0 0 -1.0808 3.1593 -2.1680 H 0 0 0 0 0 0 3.0476 0.3071 1.1265 H 0 0 0 0 0 0 3.2108 -2.0069 1.9606 H 0 0 0 0 0 0 1.2907 -3.5724 1.7088 H 0 0 0 0 0 0 -0.8079 -2.7891 0.6211 H 0 0 0 0 0 0 -0.9962 -0.4714 -0.1953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00819408 > 12.5999 > 6.75494e-05 > 1 > ZINC00819408-397 $$$$ ZINC00819409 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 8.5203 -2.8581 -0.1771 C 0 0 0 0 0 0 8.2031 -1.8361 -1.1105 O 0 0 0 0 0 0 7.0406 -1.1219 -0.9217 C 0 0 0 0 0 0 6.7473 -0.1203 -1.8677 C 0 0 0 0 0 0 5.5810 0.6601 -1.7560 C 0 0 0 0 0 0 4.6837 0.4422 -0.6929 C 0 0 0 0 0 0 4.9728 -0.5513 0.2645 C 0 0 0 0 0 0 6.1400 -1.3309 0.1519 C 0 0 0 0 0 0 3.5808 1.2023 -0.5929 N 0 0 0 0 0 0 2.2412 0.9182 -0.4024 C 0 0 0 0 0 0 1.3057 1.8623 -0.4229 N 0 0 0 0 0 0 0.0194 1.3463 -0.1999 C 0 0 0 0 0 0 0.0089 -0.0227 -0.0803 C 0 0 0 0 0 0 1.6075 -0.7073 -0.1680 S 0 0 0 0 0 0 -1.2311 2.1712 -0.2103 C 0 0 0 0 0 0 -2.2303 1.7461 -0.7934 O 0 0 0 0 0 0 -1.2241 3.3603 0.4456 N 0 0 0 0 0 0 -2.3371 4.3103 0.3022 C 0 0 0 0 0 0 -3.0418 4.5370 1.6457 C 0 0 0 0 0 0 -2.0608 4.8967 2.7437 C 0 0 0 0 0 0 -2.5088 5.5886 3.8877 C 0 0 0 0 0 0 -1.5999 5.9350 4.9054 C 0 0 0 0 0 0 -0.2407 5.5908 4.7814 C 0 0 0 0 0 0 0.2086 4.8974 3.6413 C 0 0 0 0 0 0 -0.6971 4.5443 2.6192 C 0 0 0 0 0 0 -0.1838 3.7834 1.4015 C 0 0 0 0 0 0 8.6500 -2.4540 0.8277 H 0 0 0 0 0 0 7.7538 -3.6340 -0.1595 H 0 0 0 0 0 0 9.4595 -3.3298 -0.4658 H 0 0 0 0 0 0 7.4270 0.0493 -2.6895 H 0 0 0 0 0 0 5.3816 1.4179 -2.4993 H 0 0 0 0 0 0 4.3050 -0.7186 1.0965 H 0 0 0 0 0 0 6.3215 -2.0809 0.9055 H 0 0 0 0 0 0 3.6976 2.1396 -0.9443 H 0 0 0 0 0 0 -0.8554 -0.6577 0.0436 H 0 0 0 0 0 0 -1.9227 5.2548 -0.0525 H 0 0 0 0 0 0 -3.0673 4.0096 -0.4509 H 0 0 0 0 0 0 -3.5767 3.6343 1.9436 H 0 0 0 0 0 0 -3.7865 5.3274 1.5445 H 0 0 0 0 0 0 -3.5503 5.8579 3.9884 H 0 0 0 0 0 0 -1.9453 6.4661 5.7805 H 0 0 0 0 0 0 0.4574 5.8573 5.5616 H 0 0 0 0 0 0 1.2532 4.6345 3.5551 H 0 0 0 0 0 0 0.3590 2.9277 1.8042 H 0 0 0 0 0 0 0.5444 4.4024 0.8760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00819409 > 3.63017 > 0.000109721 > 1 > ZINC00819409-398 $$$$ ZINC00822536 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.2000 -5.6698 4.1760 C 0 0 0 0 0 0 1.5014 -4.6847 3.1986 O 0 0 0 0 0 0 1.9159 -5.1019 1.9496 C 0 0 0 0 0 0 2.0817 -6.4668 1.5990 C 0 0 0 0 0 0 2.5139 -6.8310 0.3098 C 0 0 0 0 0 0 2.7886 -5.8390 -0.6470 C 0 0 0 0 0 0 2.6270 -4.4834 -0.3105 C 0 0 0 0 0 0 2.1878 -4.1067 0.9779 C 0 0 0 0 0 0 2.0393 -2.6315 1.3109 C 0 0 1 0 0 0 1.4693 -2.5014 2.2328 H 0 0 0 0 0 0 3.3446 -2.0168 1.5456 N 0 0 0 0 0 0 4.0889 -1.5438 0.5298 C 0 0 0 0 0 0 5.3520 -2.1205 0.2915 C 0 0 0 0 0 0 6.1792 -1.6189 -0.7296 C 0 0 0 0 0 0 5.7455 -0.5329 -1.5114 C 0 0 0 0 0 0 4.4817 0.0418 -1.2755 C 0 0 0 0 0 0 3.6347 -0.4565 -0.2587 C 0 0 0 0 0 0 2.2920 0.1154 -0.0416 C 0 0 0 0 0 0 1.1709 -0.6932 0.2578 C 0 0 0 0 0 0 -0.0585 -0.1623 0.4105 N 0 0 0 0 0 0 -0.1076 1.1621 0.2839 C 0 0 0 0 0 0 0.9159 1.9917 0.0229 N 0 0 0 0 0 0 2.1370 1.4600 -0.1486 N 0 0 0 0 0 0 -1.7216 1.8857 0.5061 S 0 0 0 0 0 0 -1.4136 3.6432 0.1646 C 0 0 0 0 0 0 1.2508 -2.0621 0.3025 O 0 0 0 0 0 0 0.8787 -5.1783 5.0941 H 0 0 0 0 0 0 0.3873 -6.3202 3.8495 H 0 0 0 0 0 0 2.0756 -6.2746 4.4157 H 0 0 0 0 0 0 1.8851 -7.2599 2.3032 H 0 0 0 0 0 0 2.6361 -7.8737 0.0558 H 0 0 0 0 0 0 3.1227 -6.1149 -1.6367 H 0 0 0 0 0 0 2.8409 -3.7201 -1.0442 H 0 0 0 0 0 0 3.3441 -1.3932 2.3405 H 0 0 0 0 0 0 5.6895 -2.9520 0.8942 H 0 0 0 0 0 0 7.1464 -2.0656 -0.9090 H 0 0 0 0 0 0 6.3789 -0.1429 -2.2955 H 0 0 0 0 0 0 4.1542 0.8687 -1.8895 H 0 0 0 0 0 0 -0.6929 4.0513 0.8737 H 0 0 0 0 0 0 -1.0222 3.7738 -0.8447 H 0 0 0 0 0 0 -2.3401 4.2097 0.2510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00822536 > 9_S_26_11_8_10 > 34.0929 > 9.91707e-05 > 1 > 9_S_26_11_8_10 > 9_S_26_11_8_10 > ZINC00822536-399 $$$$ ZINC00822584 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.1048 4.9867 -2.3011 C 0 0 0 0 0 0 3.9695 3.8069 -1.9549 C 0 0 0 0 0 0 3.6435 2.4278 -1.8179 C 0 0 0 0 0 0 4.8131 1.7754 -1.5365 C 0 0 0 0 0 0 5.7724 2.7745 -1.4642 N 0 0 0 0 0 0 5.2571 4.0015 -1.7231 N 0 0 0 0 0 0 7.1925 2.6631 -1.1617 C 0 0 0 0 0 0 7.4288 2.1445 0.2488 C 0 0 0 0 0 0 6.8740 2.8240 1.3544 C 0 0 0 0 0 0 7.0813 2.3411 2.6608 C 0 0 0 0 0 0 7.8483 1.1785 2.8682 C 0 0 0 0 0 0 8.4087 0.5001 1.7687 C 0 0 0 0 0 0 8.2009 0.9821 0.4615 C 0 0 0 0 0 0 5.1350 0.3318 -1.2952 C 0 0 0 0 0 0 2.2920 1.8037 -1.9877 C 0 0 0 0 0 0 2.1489 0.6814 -2.4669 O 0 0 0 0 0 0 1.2539 2.5062 -1.3915 N 0 0 0 0 0 0 -0.2766 1.8379 -1.0226 S 0 0 0 0 0 0 -0.9191 1.4568 -2.2898 O 0 0 0 0 0 0 -0.9382 2.8031 -0.1325 O 0 0 0 0 0 0 0.1058 0.3571 -0.0682 C 0 0 0 0 0 0 -0.3906 -0.8761 -0.5404 C 0 0 0 0 0 0 -0.1115 -2.0676 0.1573 C 0 0 0 0 0 0 0.6679 -2.0275 1.3291 C 0 0 0 0 0 0 1.1695 -0.7982 1.8001 C 0 0 0 0 0 0 0.8957 0.3996 1.1080 C 0 0 0 0 0 0 1.5590 1.8717 1.7293 Cl 0 0 0 0 0 0 2.5928 5.3702 -1.4189 H 0 0 0 0 0 0 3.6971 5.8025 -2.7174 H 0 0 0 0 0 0 2.3502 4.7233 -3.0423 H 0 0 0 0 0 0 7.6534 2.0081 -1.9011 H 0 0 0 0 0 0 7.6658 3.6407 -1.2655 H 0 0 0 0 0 0 6.2829 3.7161 1.1975 H 0 0 0 0 0 0 6.6526 2.8645 3.5032 H 0 0 0 0 0 0 8.0093 0.8096 3.8709 H 0 0 0 0 0 0 9.0006 -0.3896 1.9288 H 0 0 0 0 0 0 8.6365 0.4545 -0.3747 H 0 0 0 0 0 0 6.0845 0.0594 -1.7552 H 0 0 0 0 0 0 5.2099 0.1302 -0.2264 H 0 0 0 0 0 0 4.3756 -0.3300 -1.7089 H 0 0 0 0 0 0 1.4714 3.2557 -0.7421 H 0 0 0 0 0 0 -0.9824 -0.9032 -1.4443 H 0 0 0 0 0 0 -0.4936 -3.0102 -0.2094 H 0 0 0 0 0 0 0.8839 -2.9406 1.8659 H 0 0 0 0 0 0 1.7709 -0.7717 2.6974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC00822584 > -5.32785 > 6.41721e-05 > 1 > ZINC00822584-400 $$$$ ZINC00825437 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 12.0015 -0.1417 3.9859 C 0 0 0 0 0 0 11.8299 0.5464 2.6288 C 0 0 0 0 0 0 10.4543 0.5722 2.2900 O 0 0 0 0 0 0 10.0698 1.1357 1.1281 C 0 0 0 0 0 0 10.8566 1.6396 0.3249 O 0 0 0 0 0 0 8.5934 1.0853 0.9162 C 0 0 0 0 0 0 8.0436 1.6418 -0.2599 C 0 0 0 0 0 0 6.6546 1.6125 -0.4925 C 0 0 0 0 0 0 5.7826 1.0267 0.4562 C 0 0 0 0 0 0 6.3310 0.4624 1.6271 C 0 0 0 0 0 0 7.7201 0.4928 1.8584 C 0 0 0 0 0 0 4.3718 0.9401 0.2986 N 0 0 0 0 0 0 3.5645 1.5412 -0.5941 C 0 0 0 0 0 0 3.9308 2.3792 -1.4150 O 0 0 0 0 0 0 2.1057 1.2104 -0.4745 C 0 0 0 0 0 0 1.0105 2.0354 -0.8609 C 0 0 0 0 0 0 -0.1516 1.4228 -0.6379 N 0 0 0 0 0 0 0.1470 0.1863 -0.1544 N 0 0 0 0 0 0 1.5203 0.0545 -0.0507 C 0 0 0 0 0 0 2.2821 -1.3626 0.5806 Cl 0 0 0 0 0 0 -0.8933 -0.7177 0.1750 C 0 0 0 0 0 0 -0.7979 -2.0885 -0.1537 C 0 0 0 0 0 0 -1.8428 -2.9736 0.1779 C 0 0 0 0 0 0 -2.9929 -2.4935 0.8333 C 0 0 0 0 0 0 -3.1009 -1.1262 1.1518 C 0 0 0 0 0 0 -2.0562 -0.2412 0.8203 C 0 0 0 0 0 0 1.0097 3.4225 -1.4385 C 0 0 0 0 0 0 13.0526 -0.1759 4.2725 H 0 0 0 0 0 0 11.4589 0.3913 4.7669 H 0 0 0 0 0 0 11.6295 -1.1660 3.9557 H 0 0 0 0 0 0 12.3905 0.0107 1.8612 H 0 0 0 0 0 0 12.2204 1.5644 2.6706 H 0 0 0 0 0 0 8.6902 2.0966 -0.9976 H 0 0 0 0 0 0 6.2893 2.0425 -1.4128 H 0 0 0 0 0 0 5.6908 0.0019 2.3655 H 0 0 0 0 0 0 8.1049 0.0546 2.7681 H 0 0 0 0 0 0 3.9054 0.3312 0.9518 H 0 0 0 0 0 0 0.0699 -2.4684 -0.6718 H 0 0 0 0 0 0 -1.7639 -4.0208 -0.0761 H 0 0 0 0 0 0 -3.7955 -3.1721 1.0850 H 0 0 0 0 0 0 -3.9861 -0.7534 1.6465 H 0 0 0 0 0 0 -2.1452 0.8089 1.0601 H 0 0 0 0 0 0 1.6013 4.1021 -0.8253 H 0 0 0 0 0 0 1.4382 3.4252 -2.4408 H 0 0 0 0 0 0 0.0009 3.8305 -1.5076 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00825437 > 22.6574 > 7.34935e-05 > 1 > ZINC00825437-401 $$$$ ZINC00826018 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.6552 0.6454 0.2247 C 0 0 0 0 0 0 2.3083 2.0070 0.2662 C 0 0 0 0 0 0 0.9573 2.3961 0.1827 C 0 0 0 0 0 0 -0.0746 1.4324 0.0488 C 0 0 0 0 0 0 0.2956 0.0627 0.0178 C 0 0 0 0 0 0 1.6465 -0.3257 0.1021 C 0 0 0 0 0 0 -1.4471 1.8583 -0.0191 N 0 0 0 0 0 0 -1.8635 3.1769 0.4545 C 0 0 0 0 0 0 -3.3950 3.2654 0.2856 C 0 0 2 0 0 0 -3.8618 3.3733 1.2653 H 0 0 0 0 0 0 -3.8045 1.9207 -0.3291 C 0 0 0 0 0 0 -2.5012 1.1658 -0.4962 C 0 0 0 0 0 0 -2.4907 0.0484 -1.0093 O 0 0 0 0 0 0 -3.8100 4.4306 -0.6209 C 0 0 0 0 0 0 -3.3312 4.5236 -1.7491 O 0 0 0 0 0 0 -4.6938 5.3052 -0.1168 N 0 0 0 0 0 0 -5.1484 6.3870 -0.7930 N 0 0 0 0 0 0 -6.0061 7.1407 -0.2036 C 0 0 0 0 0 0 -6.5634 8.3404 -0.8473 C 0 0 0 0 0 0 -7.5046 9.1264 -0.1457 C 0 0 0 0 0 0 -8.0541 10.2808 -0.7385 C 0 0 0 0 0 0 -7.6653 10.6572 -2.0383 C 0 0 0 0 0 0 -6.7284 9.8802 -2.7446 C 0 0 0 0 0 0 -6.1795 8.7269 -2.1530 C 0 0 0 0 0 0 -6.2051 10.3921 -4.5001 Br 0 0 0 0 0 0 3.6916 0.3463 0.2868 H 0 0 0 0 0 0 3.0806 2.7566 0.3591 H 0 0 0 0 0 0 0.7409 3.4525 0.2119 H 0 0 0 0 0 0 -0.4427 -0.7208 -0.0611 H 0 0 0 0 0 0 1.9063 -1.3740 0.0728 H 0 0 0 0 0 0 -1.5793 3.2997 1.5001 H 0 0 0 0 0 0 -1.3538 3.9532 -0.1190 H 0 0 0 0 0 0 -4.4677 1.3616 0.3302 H 0 0 0 0 0 0 -4.2929 2.0121 -1.3012 H 0 0 0 0 0 0 -5.0615 5.1752 0.8124 H 0 0 0 0 0 0 -6.3456 6.9017 0.8056 H 0 0 0 0 0 0 -7.8128 8.8500 0.8528 H 0 0 0 0 0 0 -8.7737 10.8783 -0.1975 H 0 0 0 0 0 0 -8.0833 11.5413 -2.4978 H 0 0 0 0 0 0 -5.4614 8.1430 -2.7120 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 M END > ZINC00826018 > 9_S_14_8_11_10 > 19.6511 > 7.94775e-05 > 1 > 9_S_14_8_11_10 > 9_S_14_8_11_10 > ZINC00826018-402 $$$$ ZINC00826020 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.8816 3.9101 0.7858 C 0 0 0 0 0 0 0.4746 4.2601 0.6616 C 0 0 0 0 0 0 1.4400 3.2684 0.4006 C 0 0 0 0 0 0 1.0675 1.9074 0.2661 C 0 0 0 0 0 0 -0.3058 1.5740 0.3835 C 0 0 0 0 0 0 -1.2704 2.5662 0.6441 C 0 0 0 0 0 0 2.0691 0.9177 -0.0130 N 0 0 0 0 0 0 3.3767 1.2775 -0.5552 C 0 0 0 0 0 0 4.0825 -0.0417 -0.9253 C 0 0 1 0 0 0 5.1028 -0.0337 -0.5406 H 0 0 0 0 0 0 3.2607 -1.1280 -0.2185 C 0 0 0 0 0 0 2.0119 -0.4035 0.2484 C 0 0 0 0 0 0 1.1142 -1.0104 0.8300 O 0 0 0 0 0 0 4.1103 -0.2760 -2.4409 C 0 0 0 0 0 0 3.0592 -0.2518 -3.0776 O 0 0 0 0 0 0 5.3097 -0.4990 -2.9993 N 0 0 0 0 0 0 5.4911 -0.7176 -4.3234 N 0 0 0 0 0 0 6.6902 -0.9282 -4.7344 C 0 0 0 0 0 0 6.9964 -1.1766 -6.1519 C 0 0 0 0 0 0 5.9820 -1.2004 -7.1384 C 0 0 0 0 0 0 6.3051 -1.4409 -8.4887 C 0 0 0 0 0 0 7.6445 -1.6594 -8.8637 C 0 0 0 0 0 0 8.6584 -1.6373 -7.8883 C 0 0 0 0 0 0 8.3361 -1.3972 -6.5390 C 0 0 0 0 0 0 10.4689 -1.9318 -8.3912 Br 0 0 0 0 0 0 -1.6231 4.6702 0.9849 H 0 0 0 0 0 0 0.7755 5.2923 0.7661 H 0 0 0 0 0 0 2.4703 3.5770 0.3141 H 0 0 0 0 0 0 -0.6473 0.5563 0.2644 H 0 0 0 0 0 0 -2.3118 2.2921 0.7311 H 0 0 0 0 0 0 3.2598 1.9431 -1.4132 H 0 0 0 0 0 0 3.9515 1.8096 0.2034 H 0 0 0 0 0 0 2.9837 -1.9618 -0.8662 H 0 0 0 0 0 0 3.7873 -1.5305 0.6463 H 0 0 0 0 0 0 6.1399 -0.5156 -2.4283 H 0 0 0 0 0 0 7.5216 -0.9272 -4.0274 H 0 0 0 0 0 0 4.9482 -1.0344 -6.8653 H 0 0 0 0 0 0 5.5241 -1.4575 -9.2354 H 0 0 0 0 0 0 7.8965 -1.8442 -9.8980 H 0 0 0 0 0 0 9.1298 -1.3846 -5.8066 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 M END > ZINC00826020 > 9_R_14_8_11_10 > 18.7136 > 0.000110272 > 1 > 9_R_14_8_11_10 > 9_R_14_8_11_10 > ZINC00826020-403 $$$$ ZINC00828054 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 15.4426 2.6548 0.2253 C 0 0 0 0 0 0 14.8386 1.3792 0.3824 O 0 0 0 0 0 0 13.4634 1.3086 0.4022 C 0 0 0 0 0 0 12.8932 0.0308 0.5594 C 0 0 0 0 0 0 11.4953 -0.1382 0.5911 C 0 0 0 0 0 0 10.6338 0.9755 0.4653 C 0 0 0 0 0 0 11.2052 2.2593 0.3073 C 0 0 0 0 0 0 12.6040 2.4273 0.2757 C 0 0 0 0 0 0 9.2199 0.8081 0.4969 N 0 0 0 0 0 0 8.6299 -0.4283 0.6484 N 0 0 0 0 0 0 7.3429 -0.1022 0.6210 C 0 0 0 0 0 0 6.2440 -0.9677 0.7296 C 0 0 0 0 0 0 4.9482 -0.4062 0.6732 C 0 0 0 0 0 0 4.7668 0.9990 0.5174 C 0 0 0 0 0 0 5.9029 1.8383 0.4017 C 0 0 0 0 0 0 7.1781 1.2523 0.4614 C 0 0 0 0 0 0 8.3505 1.8719 0.3773 N 0 0 0 0 0 0 3.4922 1.6274 0.4402 N 0 0 0 0 0 0 2.2761 1.1529 0.7665 C 0 0 0 0 0 0 2.0511 0.0270 1.2037 O 0 0 0 0 0 0 1.1635 2.1382 0.5576 C 0 0 0 0 0 0 1.2831 3.4561 1.0600 C 0 0 0 0 0 0 0.2382 4.3853 0.8875 C 0 0 0 0 0 0 -0.9375 4.0031 0.2150 C 0 0 0 0 0 0 -1.0670 2.6921 -0.2815 C 0 0 0 0 0 0 -0.0252 1.7593 -0.1113 C 0 0 0 0 0 0 -0.1756 0.5143 -0.6230 F 0 0 0 0 0 0 15.1632 3.1142 -0.7238 H 0 0 0 0 0 0 15.1776 3.3250 1.0442 H 0 0 0 0 0 0 16.5267 2.5423 0.2299 H 0 0 0 0 0 0 13.5380 -0.8305 0.6570 H 0 0 0 0 0 0 11.0893 -1.1318 0.7132 H 0 0 0 0 0 0 10.5710 3.1280 0.2089 H 0 0 0 0 0 0 12.9915 3.4269 0.1532 H 0 0 0 0 0 0 6.3856 -2.0315 0.8493 H 0 0 0 0 0 0 4.1086 -1.0813 0.7444 H 0 0 0 0 0 0 5.8109 2.9064 0.2750 H 0 0 0 0 0 0 3.4882 2.5808 0.1169 H 0 0 0 0 0 0 2.1700 3.7565 1.5996 H 0 0 0 0 0 0 0.3339 5.3886 1.2787 H 0 0 0 0 0 0 -1.7424 4.7119 0.0832 H 0 0 0 0 0 0 -1.9675 2.3936 -0.7978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC00828054 > 33.7194 > 6.49606e-05 > 1 > ZINC00828054-404 $$$$ ZINC00829533 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.8012 3.6073 0.2845 C 0 0 0 0 0 0 -6.7600 2.4673 -0.0037 C 0 0 0 0 0 0 -8.1175 2.6462 -0.1407 C 0 0 0 0 0 0 -8.9291 1.5132 -0.4145 C 0 0 0 0 0 0 -8.4395 0.2822 -0.5494 N 0 0 0 0 0 0 -7.1165 0.1201 -0.4116 C 0 0 0 0 0 0 -6.2618 1.2064 -0.1373 N 0 0 0 0 0 0 -4.9520 0.8133 -0.0385 N 0 0 0 0 0 0 -4.9871 -0.4913 -0.2462 C 0 0 0 0 0 0 -6.3014 -0.9691 -0.4822 C 0 0 0 0 0 0 -3.7835 -1.3767 -0.2368 C 0 0 0 0 0 0 -3.8579 -2.5887 -0.4378 O 0 0 0 0 0 0 -2.6617 -0.6906 0.0107 N 0 0 0 0 0 0 -1.3058 -1.1017 0.1129 C 0 0 0 0 0 0 -0.8808 -2.4448 -0.0366 C 0 0 0 0 0 0 0.4820 -2.7770 0.0787 C 0 0 0 0 0 0 1.4325 -1.7752 0.3442 C 0 0 0 0 0 0 1.0204 -0.4380 0.4946 C 0 0 0 0 0 0 -0.3445 -0.0959 0.3798 C 0 0 0 0 0 0 -0.8737 1.5921 0.5692 S 0 0 0 0 0 0 0.5871 2.6396 0.8134 C 0 0 0 0 0 0 -10.3957 1.6379 -0.5659 C 0 0 0 0 0 0 -11.1268 2.5745 0.2018 C 0 0 0 0 0 0 -12.5218 2.7077 0.0529 C 0 0 0 0 0 0 -13.2106 1.9023 -0.8723 C 0 0 0 0 0 0 -12.5015 0.9638 -1.6439 C 0 0 0 0 0 0 -11.1070 0.8356 -1.4893 C 0 0 0 0 0 0 -5.2695 3.4233 1.2186 H 0 0 0 0 0 0 -5.0635 3.6879 -0.5145 H 0 0 0 0 0 0 -6.3241 4.5595 0.3676 H 0 0 0 0 0 0 -8.5559 3.6347 -0.0568 H 0 0 0 0 0 0 -6.5754 -1.9937 -0.6753 H 0 0 0 0 0 0 -2.8420 0.2986 0.1428 H 0 0 0 0 0 0 -1.5788 -3.2423 -0.2399 H 0 0 0 0 0 0 0.7954 -3.8048 -0.0369 H 0 0 0 0 0 0 2.4781 -2.0326 0.4330 H 0 0 0 0 0 0 1.7678 0.3112 0.6992 H 0 0 0 0 0 0 1.2653 2.5584 -0.0362 H 0 0 0 0 0 0 0.2844 3.6824 0.9094 H 0 0 0 0 0 0 1.1181 2.3548 1.7219 H 0 0 0 0 0 0 -10.6156 3.1911 0.9257 H 0 0 0 0 0 0 -13.0636 3.4254 0.6518 H 0 0 0 0 0 0 -14.2806 2.0007 -0.9874 H 0 0 0 0 0 0 -13.0247 0.3395 -2.3537 H 0 0 0 0 0 0 -10.5713 0.1110 -2.0861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00829533 > -21.7423 > 7.42702e-05 > 1 > ZINC00829533-405 $$$$ ZINC00834609 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.5287 1.3703 2.5309 C 0 0 0 0 0 0 -4.1134 0.2605 1.7718 C 0 0 0 0 0 0 -2.7730 0.1506 1.3515 C 0 0 0 0 0 0 -1.8302 1.1559 1.6859 C 0 0 0 0 0 0 -2.2607 2.2596 2.4495 C 0 0 0 0 0 0 -3.5999 2.3710 2.8704 C 0 0 0 0 0 0 -0.4984 1.1392 1.3269 O 0 0 0 0 0 0 -0.0070 0.1234 0.4573 C 0 0 0 0 0 0 -0.4093 0.3974 -1.0032 C 0 0 0 0 0 0 0.2305 -0.6313 -1.9489 C 0 0 0 0 0 0 1.6883 -0.6481 -1.8036 N 0 0 0 0 0 0 2.1416 -0.8816 -0.4273 C 0 0 0 0 0 0 1.5237 0.1287 0.5547 C 0 0 0 0 0 0 2.5538 -0.3526 -2.8653 C 0 0 0 0 0 0 2.3707 -0.9808 -4.0505 C 0 0 0 0 0 0 3.1223 -0.8338 -5.3019 C 0 0 0 0 0 0 2.5399 -0.8748 -6.3850 O 0 0 0 0 0 0 4.5992 -0.7805 -5.2231 C 0 0 0 0 0 0 5.3287 -1.4914 -6.2056 C 0 0 0 0 0 0 6.7353 -1.5275 -6.1776 C 0 0 0 0 0 0 7.4297 -0.8425 -5.1671 C 0 0 0 0 0 0 6.7150 -0.1190 -4.1950 C 0 0 0 0 0 0 5.3023 -0.0874 -4.2082 C 0 0 0 0 0 0 4.6907 0.7654 -3.2607 N 0 0 0 0 0 0 5.2663 1.5189 -2.9179 H 0 0 0 0 0 0 3.5080 0.7453 -2.6335 C 0 0 0 0 0 0 3.3001 1.6494 -1.8304 O 0 0 0 0 0 0 9.1533 -0.8750 -5.1265 Cl 0 0 0 0 0 0 -5.5568 1.4537 2.8529 H 0 0 0 0 0 0 -4.8246 -0.5096 1.5112 H 0 0 0 0 0 0 -2.4982 -0.7164 0.7727 H 0 0 0 0 0 0 -1.5511 3.0305 2.7125 H 0 0 0 0 0 0 -3.9120 3.2250 3.4537 H 0 0 0 0 0 0 -0.3504 -0.8607 0.7773 H 0 0 0 0 0 0 -1.4922 0.3826 -1.1206 H 0 0 0 0 0 0 -0.0852 1.4000 -1.2868 H 0 0 0 0 0 0 -0.0580 -0.3901 -2.9729 H 0 0 0 0 0 0 -0.1614 -1.6284 -1.7430 H 0 0 0 0 0 0 3.2295 -0.8443 -0.3582 H 0 0 0 0 0 0 1.8603 -1.8949 -0.1372 H 0 0 0 0 0 0 1.9008 1.1295 0.3406 H 0 0 0 0 0 0 1.8334 -0.1031 1.5738 H 0 0 0 0 0 0 1.5706 -1.7009 -4.1177 H 0 0 0 0 0 0 4.8049 -2.0236 -6.9881 H 0 0 0 0 0 0 7.2809 -2.0777 -6.9307 H 0 0 0 0 0 0 7.2694 0.4204 -3.4406 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 26 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC00834609 > 40.4753 > 0.00011838 > 1 > ZINC00834609-406 $$$$ ZINC00840297 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.2294 4.8319 1.3936 C 0 0 0 0 0 0 -2.2440 4.2406 -0.3189 S 0 0 0 0 0 0 -0.8278 3.1919 -0.4299 C 0 0 0 0 0 0 0.4296 3.7718 -0.6859 C 0 0 0 0 0 0 1.5748 2.9597 -0.7984 C 0 0 0 0 0 0 1.4644 1.5629 -0.6564 C 0 0 0 0 0 0 0.2093 0.9775 -0.4002 C 0 0 0 0 0 0 -0.9409 1.7876 -0.2826 C 0 0 0 0 0 0 -2.1972 1.1744 -0.0276 N 0 0 0 0 0 0 -2.9564 0.8505 -1.0958 C 0 0 0 0 0 0 -4.1918 0.3009 -1.0262 C 0 0 0 0 0 0 -4.7526 0.0355 0.3289 C 0 0 0 0 0 0 -5.8462 -0.5194 0.4695 O 0 0 0 0 0 0 -3.9478 0.4206 1.3753 N 0 0 0 0 0 0 -2.6828 0.9668 1.2357 C 0 0 0 0 0 0 -1.9790 1.2438 2.2105 O 0 0 0 0 0 0 -4.5096 0.2984 2.7444 C 0 0 0 0 0 0 -5.7990 1.0787 2.9997 C 0 0 0 0 0 0 -6.9409 0.4095 3.4912 C 0 0 0 0 0 0 -8.1329 1.1200 3.7333 C 0 0 0 0 0 0 -8.1895 2.5055 3.4891 C 0 0 0 0 0 0 -7.0526 3.1788 3.0025 C 0 0 0 0 0 0 -5.8612 2.4699 2.7595 C 0 0 0 0 0 0 -4.7770 3.1314 2.2915 F 0 0 0 0 0 0 -4.6955 0.0877 -2.3130 N 0 0 0 0 0 0 -1.8307 1.4339 -2.8409 H 0 0 0 0 0 0 -3.7270 0.5511 -3.1052 C 0 0 0 0 0 0 -2.6599 1.0195 -2.4398 N 0 0 0 0 0 0 -2.2496 3.9923 2.0885 H 0 0 0 0 0 0 -1.3312 5.4178 1.5876 H 0 0 0 0 0 0 -3.1018 5.4565 1.5851 H 0 0 0 0 0 0 0.5140 4.8429 -0.7976 H 0 0 0 0 0 0 2.5381 3.4098 -0.9917 H 0 0 0 0 0 0 2.3438 0.9400 -0.7384 H 0 0 0 0 0 0 0.1317 -0.0940 -0.2855 H 0 0 0 0 0 0 -4.6933 -0.7612 2.9287 H 0 0 0 0 0 0 -3.8171 0.5938 3.5331 H 0 0 0 0 0 0 -6.9119 -0.6550 3.6730 H 0 0 0 0 0 0 -9.0054 0.5996 4.1019 H 0 0 0 0 0 0 -9.1040 3.0509 3.6717 H 0 0 0 0 0 0 -7.0898 4.2409 2.8117 H 0 0 0 0 0 0 -3.7989 0.5501 -4.1836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 25 27 2 0 0 0 26 28 1 0 0 0 27 42 1 0 0 0 27 28 1 0 0 0 M END > ZINC00840297 > 44.0971 > 0.000108002 > 1 > ZINC00840297-407 $$$$ ZINC00840297 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.4622 4.8515 0.9591 C 0 0 0 0 0 0 -2.2548 4.0415 -0.6503 S 0 0 0 0 0 0 -0.7962 3.0647 -0.4547 C 0 0 0 0 0 0 0.4607 3.6794 -0.6085 C 0 0 0 0 0 0 1.6393 2.9245 -0.4567 C 0 0 0 0 0 0 1.5629 1.5532 -0.1470 C 0 0 0 0 0 0 0.3082 0.9328 0.0077 C 0 0 0 0 0 0 -0.8786 1.6827 -0.1499 C 0 0 0 0 0 0 -2.1383 1.0397 0.0039 N 0 0 0 0 0 0 -2.9063 0.8823 -1.1692 C 0 0 0 0 0 0 -4.1475 0.3868 -1.1029 C 0 0 0 0 0 0 -4.7430 0.0048 0.2000 C 0 0 0 0 0 0 -5.8725 -0.4829 0.2043 O 0 0 0 0 0 0 -3.9557 0.2441 1.2918 N 0 0 0 0 0 0 -2.6688 0.7477 1.2333 C 0 0 0 0 0 0 -1.9945 0.9315 2.2456 O 0 0 0 0 0 0 -4.5888 0.0782 2.6229 C 0 0 0 0 0 0 -5.7989 0.9712 2.9180 C 0 0 0 0 0 0 -6.8154 0.4732 3.7619 C 0 0 0 0 0 0 -7.9344 1.2662 4.0814 C 0 0 0 0 0 0 -8.0446 2.5701 3.5641 C 0 0 0 0 0 0 -7.0337 3.0792 2.7275 C 0 0 0 0 0 0 -5.9148 2.2881 2.4060 C 0 0 0 0 0 0 -4.9615 2.7999 1.5889 F 0 0 0 0 0 0 -4.6777 0.3621 -2.3578 N 0 0 0 0 0 0 -5.6204 0.0486 -2.5761 H 0 0 0 0 0 0 -3.7501 0.8527 -3.2106 C 0 0 0 0 0 0 -2.5464 4.1095 1.7541 H 0 0 0 0 0 0 -1.6082 5.4933 1.1776 H 0 0 0 0 0 0 -3.3640 5.4642 0.9641 H 0 0 0 0 0 0 0.5249 4.7345 -0.8348 H 0 0 0 0 0 0 2.6041 3.4012 -0.5656 H 0 0 0 0 0 0 2.4706 0.9798 -0.0156 H 0 0 0 0 0 0 0.2682 -0.1169 0.2628 H 0 0 0 0 0 0 -4.9052 -0.9634 2.7055 H 0 0 0 0 0 0 -3.8971 0.2130 3.4557 H 0 0 0 0 0 0 -6.7430 -0.5232 4.1746 H 0 0 0 0 0 0 -8.7074 0.8752 4.7287 H 0 0 0 0 0 0 -8.9015 3.1802 3.8125 H 0 0 0 0 0 0 -7.1147 4.0814 2.3330 H 0 0 0 0 0 0 -3.8693 0.9818 -4.2763 H 0 0 0 0 0 0 -2.6528 1.1734 -2.4851 N 0 3 0 0 0 0 -1.8053 1.6071 -2.8409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 41 1 0 0 0 27 42 2 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC00840297 > 26.3541 > 7.93155e-05 > 1 > ZINC00840297-408 $$$$ ZINC00840740 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 8.0658 3.8888 0.2518 C 0 0 0 0 0 0 6.9381 4.0257 -0.5793 C 0 0 0 0 0 0 6.2598 5.2585 -0.6500 C 0 0 0 0 0 0 6.6957 6.3645 0.1129 C 0 0 0 0 0 0 7.8318 6.2170 0.9394 C 0 0 0 0 0 0 8.5141 4.9864 1.0104 C 0 0 0 0 0 0 5.9936 7.6554 0.0533 C 0 0 0 0 0 0 4.6476 7.9470 -0.0549 C 0 0 0 0 0 0 4.5521 9.3400 -0.0655 N 0 0 0 0 0 0 3.5630 10.2980 -0.1268 C 0 0 0 0 0 0 4.0522 11.5801 -0.1257 C 0 0 0 0 0 0 5.7949 11.5280 -0.0294 S 0 0 0 0 0 0 5.8640 9.7751 0.0110 C 0 0 0 0 0 0 6.7515 8.8274 0.0872 N 0 0 0 0 0 0 3.2688 12.8474 -0.2024 C 0 0 0 0 0 0 1.8345 12.5826 -0.6845 C 0 0 0 0 0 0 1.2343 11.3471 0.0115 C 0 0 0 0 0 0 2.0719 10.0689 -0.2158 C 0 0 0 0 0 0 3.4718 7.1156 -0.1031 C 0 0 0 0 0 0 3.3569 6.0432 0.5910 N 0 0 0 0 0 0 2.2189 5.3292 0.4376 N 0 0 0 0 0 0 1.9615 4.1823 1.0873 C 0 0 0 0 0 0 2.7588 3.6284 1.8416 O 0 0 0 0 0 0 0.6447 3.5368 0.7762 C 0 0 0 0 0 0 0.5285 2.1333 0.7572 C 0 0 0 0 0 0 -0.7257 1.5578 0.4802 C 0 0 0 0 0 0 -1.8197 2.4080 0.2475 C 0 0 0 0 0 0 -1.7251 3.7515 0.2810 N 0 0 0 0 0 0 -0.5227 4.2949 0.5570 C 0 0 0 0 0 0 8.5849 2.9430 0.3090 H 0 0 0 0 0 0 6.5899 3.1844 -1.1603 H 0 0 0 0 0 0 5.3982 5.3496 -1.2929 H 0 0 0 0 0 0 8.1797 7.0551 1.5258 H 0 0 0 0 0 0 9.3790 4.8860 1.6496 H 0 0 0 0 0 0 3.7626 13.5615 -0.8628 H 0 0 0 0 0 0 3.2430 13.3076 0.7862 H 0 0 0 0 0 0 1.8450 12.4056 -1.7609 H 0 0 0 0 0 0 1.2124 13.4636 -0.5223 H 0 0 0 0 0 0 0.2050 11.1842 -0.3100 H 0 0 0 0 0 0 1.1877 11.5507 1.0825 H 0 0 0 0 0 0 1.8327 9.6697 -1.2020 H 0 0 0 0 0 0 1.7547 9.3153 0.5057 H 0 0 0 0 0 0 2.6822 7.4268 -0.7879 H 0 0 0 0 0 0 1.5536 5.6980 -0.2218 H 0 0 0 0 0 0 1.3878 1.5051 0.9462 H 0 0 0 0 0 0 -0.8481 0.4851 0.4520 H 0 0 0 0 0 0 -2.7959 1.9994 0.0314 H 0 0 0 0 0 0 -0.4982 5.3745 0.5891 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 M END > ZINC00840740 > -0.34269 > 7.58116e-05 > 1 > ZINC00840740-409 $$$$ ZINC00840740 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 7.9531 3.8714 0.2890 C 0 0 0 0 0 0 6.9612 4.0736 -0.6886 C 0 0 0 0 0 0 6.2818 5.3049 -0.7594 C 0 0 0 0 0 0 6.5860 6.3417 0.1495 C 0 0 0 0 0 0 7.5827 6.1311 1.1292 C 0 0 0 0 0 0 8.2632 4.8998 1.1983 C 0 0 0 0 0 0 5.8887 7.6271 0.0688 C 0 0 0 0 0 0 4.5382 7.9699 -0.0400 C 0 0 0 0 0 0 4.4556 9.3791 -0.0848 N 0 0 0 0 0 0 3.5394 10.4007 -0.1615 C 0 0 0 0 0 0 4.1218 11.6510 -0.1831 C 0 0 0 0 0 0 5.8693 11.4954 -0.0918 S 0 0 0 0 0 0 5.7670 9.7513 -0.0253 C 0 0 0 0 0 0 3.4162 12.9641 -0.2783 C 0 0 0 0 0 0 1.9634 12.7848 -0.7481 C 0 0 0 0 0 0 1.2869 11.5991 -0.0347 C 0 0 0 0 0 0 2.0370 10.2654 -0.2456 C 0 0 0 0 0 0 3.3485 7.1502 -0.0577 C 0 0 0 0 0 0 3.3285 5.9900 0.4863 N 0 0 0 0 0 0 2.1890 5.2613 0.4093 N 0 0 0 0 0 0 2.0806 4.0153 0.9007 C 0 0 0 0 0 0 3.0254 3.4021 1.3930 O 0 0 0 0 0 0 0.7452 3.3561 0.7361 C 0 0 0 0 0 0 0.6574 1.9650 0.5291 C 0 0 0 0 0 0 -0.6137 1.3759 0.3954 C 0 0 0 0 0 0 -1.7510 2.1956 0.4891 C 0 0 0 0 0 0 -1.6793 3.5240 0.7047 N 0 0 0 0 0 0 -0.4602 4.0782 0.8446 C 0 0 0 0 0 0 8.4677 2.9222 0.3480 H 0 0 0 0 0 0 6.7160 3.2777 -1.3780 H 0 0 0 0 0 0 5.5184 5.4376 -1.5122 H 0 0 0 0 0 0 7.8218 6.8971 1.8523 H 0 0 0 0 0 0 9.0162 4.7344 1.9564 H 0 0 0 0 0 0 3.9471 13.6371 -0.9531 H 0 0 0 0 0 0 3.4229 13.4424 0.7022 H 0 0 0 0 0 0 1.9504 12.5983 -1.8232 H 0 0 0 0 0 0 1.3989 13.7056 -0.5919 H 0 0 0 0 0 0 0.2484 11.4999 -0.3551 H 0 0 0 0 0 0 1.2486 11.8201 1.0335 H 0 0 0 0 0 0 1.7671 9.8696 -1.2258 H 0 0 0 0 0 0 1.6708 9.5429 0.4850 H 0 0 0 0 0 0 2.4752 7.5410 -0.5808 H 0 0 0 0 0 0 1.4021 5.6886 -0.0536 H 0 0 0 0 0 0 1.5490 1.3568 0.4673 H 0 0 0 0 0 0 -0.7172 0.3131 0.2305 H 0 0 0 0 0 0 -2.7411 1.7754 0.3902 H 0 0 0 0 0 0 -0.4550 5.1419 1.0333 H 0 0 0 0 0 0 6.6589 8.7760 0.0654 N 0 3 0 0 0 0 7.6700 8.8305 0.1098 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 48 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC00840740 > 34.4639 > 9.40196e-05 > 1 > ZINC00840740-410 $$$$ ZINC00840740 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 7.9531 3.8714 0.2890 C 0 0 0 0 0 0 6.9612 4.0736 -0.6886 C 0 0 0 0 0 0 6.2818 5.3049 -0.7594 C 0 0 0 0 0 0 6.5860 6.3417 0.1495 C 0 0 0 0 0 0 7.5827 6.1311 1.1292 C 0 0 0 0 0 0 8.2632 4.8998 1.1983 C 0 0 0 0 0 0 5.8887 7.6271 0.0688 C 0 0 0 0 0 0 4.5382 7.9699 -0.0400 C 0 0 0 0 0 0 4.4556 9.3791 -0.0848 N 0 0 0 0 0 0 3.5394 10.4007 -0.1615 C 0 0 0 0 0 0 4.1218 11.6510 -0.1831 C 0 0 0 0 0 0 5.8693 11.4954 -0.0918 S 0 0 0 0 0 0 5.7670 9.7513 -0.0253 C 0 0 0 0 0 0 3.4162 12.9641 -0.2783 C 0 0 0 0 0 0 1.9634 12.7848 -0.7481 C 0 0 0 0 0 0 1.2869 11.5991 -0.0347 C 0 0 0 0 0 0 2.0370 10.2654 -0.2456 C 0 0 0 0 0 0 3.3485 7.1502 -0.0577 C 0 0 0 0 0 0 3.3285 5.9900 0.4863 N 0 0 0 0 0 0 2.1890 5.2613 0.4093 N 0 0 0 0 0 0 2.0806 4.0153 0.9007 C 0 0 0 0 0 0 3.0254 3.4021 1.3930 O 0 0 0 0 0 0 0.7452 3.3561 0.7361 C 0 0 0 0 0 0 0.6574 1.9650 0.5291 C 0 0 0 0 0 0 -0.6137 1.3759 0.3954 C 0 0 0 0 0 0 -1.7510 2.1956 0.4891 C 0 0 0 0 0 0 -1.6793 3.5240 0.7047 N 0 0 0 0 0 0 -0.4602 4.0782 0.8446 C 0 0 0 0 0 0 8.4677 2.9222 0.3480 H 0 0 0 0 0 0 6.7160 3.2777 -1.3780 H 0 0 0 0 0 0 5.5184 5.4376 -1.5122 H 0 0 0 0 0 0 7.8218 6.8971 1.8523 H 0 0 0 0 0 0 9.0162 4.7344 1.9564 H 0 0 0 0 0 0 3.9471 13.6371 -0.9531 H 0 0 0 0 0 0 3.4229 13.4424 0.7022 H 0 0 0 0 0 0 1.9504 12.5983 -1.8232 H 0 0 0 0 0 0 1.3989 13.7056 -0.5919 H 0 0 0 0 0 0 0.2484 11.4999 -0.3551 H 0 0 0 0 0 0 1.2486 11.8201 1.0335 H 0 0 0 0 0 0 1.7671 9.8696 -1.2258 H 0 0 0 0 0 0 1.6708 9.5429 0.4850 H 0 0 0 0 0 0 2.4752 7.5410 -0.5808 H 0 0 0 0 0 0 1.4021 5.6886 -0.0536 H 0 0 0 0 0 0 1.5490 1.3568 0.4673 H 0 0 0 0 0 0 -0.7172 0.3131 0.2305 H 0 0 0 0 0 0 -2.7411 1.7754 0.3902 H 0 0 0 0 0 0 -0.4550 5.1419 1.0333 H 0 0 0 0 0 0 6.6589 8.7760 0.0654 N 0 3 0 0 0 0 7.6700 8.8305 0.1098 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 48 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC00840740 > 34.4639 > 9.40196e-05 > 1 > ZINC00840740-411 $$$$ ZINC00843792 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -6.4064 2.7644 0.6358 C 0 0 0 0 0 0 -6.0198 1.6568 1.4151 C 0 0 0 0 0 0 -4.6725 1.2461 1.4387 C 0 0 0 0 0 0 -3.7071 1.9428 0.6818 C 0 0 0 0 0 0 -2.3570 1.5364 0.7007 C 0 0 0 0 0 0 -1.3867 2.2241 -0.0606 C 0 0 0 0 0 0 -1.7839 3.3431 -0.8323 C 0 0 0 0 0 0 -3.1310 3.7522 -0.8540 C 0 0 0 0 0 0 -4.0967 3.0563 -0.1012 C 0 0 0 0 0 0 -5.4465 3.4637 -0.1215 C 0 0 0 0 0 0 -0.0439 1.7623 0.0282 N 0 0 0 0 0 0 0.9946 2.0015 -0.7912 C 0 0 0 0 0 0 0.9389 2.6779 -1.8144 O 0 0 0 0 0 0 2.3304 1.3549 -0.4015 C 0 0 1 0 0 0 2.2274 0.8553 0.5625 H 0 0 0 0 0 0 2.7842 0.3519 -1.4708 C 0 0 0 0 0 0 3.9660 1.0321 -2.1368 C 0 0 0 0 0 0 4.5416 0.5075 -3.0884 O 0 0 0 0 0 0 4.2828 2.1949 -1.5331 N 0 0 0 0 0 0 3.4741 2.3857 -0.3319 C 0 0 0 0 0 0 5.3207 3.1150 -1.9021 C 0 0 0 0 0 0 5.8108 3.2004 -3.2303 C 0 0 0 0 0 0 6.8204 4.1220 -3.5695 C 0 0 0 0 0 0 7.3530 4.9782 -2.5902 C 0 0 0 0 0 0 6.8712 4.9141 -1.2710 C 0 0 0 0 0 0 5.8612 3.9934 -0.9300 C 0 0 0 0 0 0 8.5893 6.1068 -3.0051 Cl 0 0 0 0 0 0 -7.4401 3.0782 0.6180 H 0 0 0 0 0 0 -6.7577 1.1213 1.9948 H 0 0 0 0 0 0 -4.3872 0.3946 2.0391 H 0 0 0 0 0 0 -2.0727 0.6852 1.3011 H 0 0 0 0 0 0 -1.0734 3.9114 -1.4135 H 0 0 0 0 0 0 -3.4158 4.6056 -1.4518 H 0 0 0 0 0 0 -5.7512 4.3122 -0.7169 H 0 0 0 0 0 0 0.1419 1.1283 0.7877 H 0 0 0 0 0 0 3.1137 -0.5868 -1.0263 H 0 0 0 0 0 0 2.0190 0.1252 -2.2154 H 0 0 0 0 0 0 3.1071 3.4130 -0.2800 H 0 0 0 0 0 0 4.0872 2.2062 0.5519 H 0 0 0 0 0 0 5.4162 2.5721 -4.0153 H 0 0 0 0 0 0 7.1840 4.1738 -4.5851 H 0 0 0 0 0 0 7.2788 5.5747 -0.5201 H 0 0 0 0 0 0 5.5200 3.9736 0.0936 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00843792 > 14_S_12_20_16_15 > 15.7618 > 8.70252e-05 > 1 > 14_S_12_20_16_15 > 14_S_12_20_16_15 > ZINC00843792-412 $$$$ ZINC00843793 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -6.0583 4.1532 0.2362 C 0 0 0 0 0 0 -5.1684 5.0426 0.8690 C 0 0 0 0 0 0 -3.7957 4.7349 0.9418 C 0 0 0 0 0 0 -3.3086 3.5355 0.3819 C 0 0 0 0 0 0 -1.9351 3.2247 0.4529 C 0 0 0 0 0 0 -1.4422 2.0181 -0.1021 C 0 0 0 0 0 0 -2.3426 1.1400 -0.7432 C 0 0 0 0 0 0 -3.7149 1.4465 -0.8166 C 0 0 0 0 0 0 -4.2038 2.6420 -0.2549 C 0 0 0 0 0 0 -5.5773 2.9542 -0.3254 C 0 0 0 0 0 0 -0.0700 1.6425 -0.0884 N 0 0 0 0 0 0 0.9300 2.0977 0.6863 C 0 0 0 0 0 0 0.8045 2.9419 1.5690 O 0 0 0 0 0 0 2.3150 1.4864 0.4365 C 0 0 2 0 0 0 2.2690 0.8146 -0.4214 H 0 0 0 0 0 0 2.8090 0.7281 1.6760 C 0 0 0 0 0 0 3.9259 1.5992 2.2207 C 0 0 0 0 0 0 4.5120 1.2975 3.2587 O 0 0 0 0 0 0 4.1784 2.6528 1.4189 N 0 0 0 0 0 0 3.3885 2.5654 0.1935 C 0 0 0 0 0 0 5.1426 3.6955 1.6262 C 0 0 0 0 0 0 5.5931 4.0545 2.9224 C 0 0 0 0 0 0 6.5297 5.0913 3.0998 C 0 0 0 0 0 0 7.0273 5.7915 1.9872 C 0 0 0 0 0 0 6.5835 5.4558 0.6962 C 0 0 0 0 0 0 5.6465 4.4194 0.5167 C 0 0 0 0 0 0 8.1742 7.0611 2.2040 Cl 0 0 0 0 0 0 -7.1109 4.3906 0.1820 H 0 0 0 0 0 0 -5.5380 5.9616 1.3005 H 0 0 0 0 0 0 -3.1198 5.4216 1.4308 H 0 0 0 0 0 0 -1.2744 3.9307 0.9326 H 0 0 0 0 0 0 -1.9928 0.2167 -1.1808 H 0 0 0 0 0 0 -4.3901 0.7599 -1.3057 H 0 0 0 0 0 0 -6.2672 2.2781 -0.8089 H 0 0 0 0 0 0 0.1764 0.8968 -0.7181 H 0 0 0 0 0 0 2.0428 0.5865 2.4404 H 0 0 0 0 0 0 3.2116 -0.2499 1.4139 H 0 0 0 0 0 0 4.0337 2.2723 -0.6353 H 0 0 0 0 0 0 2.9548 3.5378 -0.0495 H 0 0 0 0 0 0 5.2226 3.5524 3.8040 H 0 0 0 0 0 0 6.8640 5.3517 4.0932 H 0 0 0 0 0 0 6.9640 5.9966 -0.1577 H 0 0 0 0 0 0 5.3326 4.1906 -0.4900 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00843793 > 14_R_12_20_16_15 > 15.6815 > 0.000122396 > 1 > 14_R_12_20_16_15 > 14_R_12_20_16_15 > ZINC00843793-413 $$$$ ZINC00846529 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.5731 3.8576 0.6831 C 0 0 0 0 0 0 -4.6862 4.1791 1.8976 C 0 0 0 0 0 0 -5.3169 3.6259 3.1836 C 0 0 0 0 0 0 -3.2419 3.6515 1.7349 C 0 0 0 0 0 0 -2.4448 4.2431 0.5365 C 0 0 2 0 0 0 -2.9622 3.9383 -0.3745 H 0 0 0 0 0 0 -1.0377 3.6274 0.4440 C 0 0 0 0 0 0 -0.0479 4.3164 0.6855 O 0 0 0 0 0 0 -0.9920 2.3312 0.0917 N 0 0 0 0 0 0 0.1354 1.4824 -0.0776 C 0 0 0 0 0 0 1.4498 1.9577 -0.3095 C 0 0 0 0 0 0 2.5129 1.0508 -0.4862 C 0 0 0 0 0 0 2.2751 -0.3349 -0.4417 C 0 0 0 0 0 0 0.9708 -0.8149 -0.2239 C 0 0 0 0 0 0 -0.0944 0.0896 -0.0470 C 0 0 0 0 0 0 3.5775 -1.4438 -0.6594 Cl 0 0 0 0 0 0 -2.3453 5.7200 0.5432 N 0 0 0 0 0 0 -2.0885 6.5142 1.6194 C 0 0 0 0 0 0 -1.9993 6.2064 2.8077 O 0 0 0 0 0 0 -1.9455 7.8968 1.1006 C 0 0 0 0 0 0 -1.7019 9.1020 1.7799 C 0 0 0 0 0 0 -1.6154 10.2755 0.9916 C 0 0 0 0 0 0 -1.7696 10.2172 -0.4198 C 0 0 0 0 0 0 -2.0134 8.9842 -1.0725 C 0 0 0 0 0 0 -2.0939 7.8412 -0.2599 C 0 0 0 0 0 0 -2.3326 6.4229 -0.6173 C 0 0 0 0 0 0 -2.4967 6.0006 -1.7626 O 0 0 0 0 0 0 -5.6143 2.7853 0.4898 H 0 0 0 0 0 0 -6.5955 4.2014 0.8447 H 0 0 0 0 0 0 -5.2160 4.3495 -0.2218 H 0 0 0 0 0 0 -4.6565 5.2633 2.0081 H 0 0 0 0 0 0 -4.7249 3.8961 4.0593 H 0 0 0 0 0 0 -6.3199 4.0260 3.3362 H 0 0 0 0 0 0 -5.3938 2.5384 3.1576 H 0 0 0 0 0 0 -3.2890 2.5665 1.6317 H 0 0 0 0 0 0 -2.6882 3.8099 2.6618 H 0 0 0 0 0 0 -1.8904 1.8893 -0.0162 H 0 0 0 0 0 0 1.6687 3.0136 -0.3637 H 0 0 0 0 0 0 3.5130 1.4201 -0.6590 H 0 0 0 0 0 0 0.7899 -1.8792 -0.1932 H 0 0 0 0 0 0 -1.0874 -0.3010 0.1197 H 0 0 0 0 0 0 -1.5844 9.1239 2.8544 H 0 0 0 0 0 0 -1.4274 11.2264 1.4697 H 0 0 0 0 0 0 -1.6976 11.1246 -1.0026 H 0 0 0 0 0 0 -2.1309 8.9181 -2.1452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC00846529 > 5_R_17_7_4_6 > 7.01446 > 5.39535e-05 > 1 > 5_R_17_7_4_6 > 5_R_17_7_4_6 > ZINC00846529-414 $$$$ ZINC00846530 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.7767 1.1681 -0.5994 C 0 0 0 0 0 0 0.0242 1.2133 0.7126 C 0 0 0 0 0 0 0.2437 -0.2060 1.2559 C 0 0 0 0 0 0 -0.6430 2.1045 1.7857 C 0 0 0 0 0 0 -0.8011 3.6049 1.4049 C 0 0 1 0 0 0 -1.4702 3.6487 0.5441 H 0 0 0 0 0 0 -1.5061 4.3930 2.5228 C 0 0 0 0 0 0 -0.8819 5.2299 3.1730 O 0 0 0 0 0 0 -2.8032 4.0976 2.7134 N 0 0 0 0 0 0 -3.7228 4.6385 3.6552 C 0 0 0 0 0 0 -3.5480 5.8910 4.2938 C 0 0 0 0 0 0 -4.5132 6.3680 5.2023 C 0 0 0 0 0 0 -5.6643 5.6059 5.4766 C 0 0 0 0 0 0 -5.8518 4.3668 4.8375 C 0 0 0 0 0 0 -4.8877 3.8887 3.9288 C 0 0 0 0 0 0 -7.2642 3.4324 5.1641 Cl 0 0 0 0 0 0 0.4675 4.2763 1.0427 N 0 0 0 0 0 0 1.6646 4.1545 1.6807 C 0 0 0 0 0 0 1.9816 3.3984 2.5986 O 0 0 0 0 0 0 2.5866 5.1239 1.0394 C 0 0 0 0 0 0 3.9422 5.3924 1.2913 C 0 0 0 0 0 0 4.5550 6.3935 0.4988 C 0 0 0 0 0 0 3.8169 7.0846 -0.4997 C 0 0 0 0 0 0 2.4506 6.7889 -0.7265 C 0 0 0 0 0 0 1.8757 5.7903 0.0769 C 0 0 0 0 0 0 0.4958 5.2501 0.0983 C 0 0 0 0 0 0 -0.4233 5.6302 -0.6282 O 0 0 0 0 0 0 -1.7943 0.8123 -0.4354 H 0 0 0 0 0 0 -0.8349 2.1480 -1.0734 H 0 0 0 0 0 0 -0.3070 0.4979 -1.3204 H 0 0 0 0 0 0 1.0120 1.6142 0.4839 H 0 0 0 0 0 0 -0.7006 -0.6905 1.5064 H 0 0 0 0 0 0 0.7557 -0.8342 0.5262 H 0 0 0 0 0 0 0.8586 -0.1910 2.1570 H 0 0 0 0 0 0 -1.6261 1.6866 2.0068 H 0 0 0 0 0 0 -0.0956 2.0168 2.7256 H 0 0 0 0 0 0 -3.1554 3.3483 2.1398 H 0 0 0 0 0 0 -2.6844 6.5096 4.0983 H 0 0 0 0 0 0 -4.3689 7.3226 5.6870 H 0 0 0 0 0 0 -6.4048 5.9714 6.1733 H 0 0 0 0 0 0 -5.0536 2.9345 3.4512 H 0 0 0 0 0 0 4.4848 4.8571 2.0582 H 0 0 0 0 0 0 5.5963 6.6362 0.6573 H 0 0 0 0 0 0 4.3036 7.8466 -1.0918 H 0 0 0 0 0 0 1.8708 7.3049 -1.4792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 41 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC00846530 > 5_S_17_7_4_6 > 11.9671 > 9.56889e-05 > 1 > 5_S_17_7_4_6 > 5_S_17_7_4_6 > ZINC00846530-415 $$$$ ZINC00846531 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.4511 -4.7659 -2.7132 C 0 0 0 0 0 0 -1.5926 -3.7356 -2.6892 C 0 0 0 0 0 0 -2.6031 -4.0288 -3.8076 C 0 0 0 0 0 0 -2.3072 -3.6722 -1.3194 C 0 0 0 0 0 0 -1.4130 -3.2513 -0.1176 C 0 0 2 0 0 0 -0.6473 -4.0200 -0.0026 H 0 0 0 0 0 0 -2.2099 -3.2545 1.1986 C 0 0 0 0 0 0 -2.4634 -2.1940 1.7671 O 0 0 0 0 0 0 -2.5862 -4.4632 1.6491 N 0 0 0 0 0 0 -3.3229 -4.7969 2.8194 C 0 0 0 0 0 0 -3.9486 -6.0623 2.8496 C 0 0 0 0 0 0 -4.6811 -6.4718 3.9809 C 0 0 0 0 0 0 -4.7866 -5.6215 5.0976 C 0 0 0 0 0 0 -4.1559 -4.3638 5.0844 C 0 0 0 0 0 0 -3.4240 -3.9528 3.9534 C 0 0 0 0 0 0 -4.2747 -3.3300 6.4600 Cl 0 0 0 0 0 0 -0.7384 -1.9449 -0.2904 N 0 0 0 0 0 0 -1.2878 -0.8045 -0.7931 C 0 0 0 0 0 0 -2.3928 -0.6371 -1.3085 O 0 0 0 0 0 0 -0.2704 0.2629 -0.6301 C 0 0 0 0 0 0 -0.3070 1.6177 -0.9995 C 0 0 0 0 0 0 0.8396 2.3940 -0.7024 C 0 0 0 0 0 0 1.9656 1.8126 -0.0592 C 0 0 0 0 0 0 1.9682 0.4428 0.3003 C 0 0 0 0 0 0 0.8151 -0.2969 -0.0102 C 0 0 0 0 0 0 0.4968 -1.7249 0.2261 C 0 0 0 0 0 0 1.2437 -2.5337 0.7784 O 0 0 0 0 0 0 0.0043 -4.8206 -3.7027 H 0 0 0 0 0 0 0.3449 -4.5059 -2.0153 H 0 0 0 0 0 0 -0.8077 -5.7649 -2.4604 H 0 0 0 0 0 0 -1.1614 -2.7587 -2.9088 H 0 0 0 0 0 0 -3.3881 -3.2717 -3.8360 H 0 0 0 0 0 0 -2.1210 -4.0306 -4.7858 H 0 0 0 0 0 0 -3.0822 -4.9989 -3.6718 H 0 0 0 0 0 0 -2.7372 -4.6543 -1.1178 H 0 0 0 0 0 0 -3.1710 -3.0090 -1.3881 H 0 0 0 0 0 0 -2.3580 -5.2334 1.0417 H 0 0 0 0 0 0 -3.8804 -6.7296 2.0025 H 0 0 0 0 0 0 -5.1628 -7.4387 3.9932 H 0 0 0 0 0 0 -5.3470 -5.9323 5.9674 H 0 0 0 0 0 0 -2.9424 -2.9871 3.9849 H 0 0 0 0 0 0 -1.1753 2.0412 -1.4850 H 0 0 0 0 0 0 0.8571 3.4421 -0.9658 H 0 0 0 0 0 0 2.8294 2.4239 0.1606 H 0 0 0 0 0 0 2.8132 -0.0179 0.7928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 41 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC00846531 > 5_R_17_7_4_6 > 12.0732 > 7.04317e-05 > 1 > 5_R_17_7_4_6 > 5_R_17_7_4_6 > ZINC00846531-416 $$$$ ZINC00846559 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -7.7838 6.4045 1.3638 C 0 0 0 0 0 0 -7.3693 6.6470 -0.0950 C 0 0 0 0 0 0 -5.9233 6.8048 -0.2240 N 0 0 0 0 0 0 -4.9992 5.7228 -0.2307 C 0 0 0 0 0 0 -5.1623 4.3281 -0.1280 C 0 0 0 0 0 0 -4.0132 3.4986 -0.1654 C 0 0 0 0 0 0 -2.7003 4.0424 -0.3135 C 0 0 0 0 0 0 -2.5300 5.4480 -0.4089 C 0 0 0 0 0 0 -3.7063 6.1992 -0.3618 C 0 0 0 0 0 0 -3.8125 7.5708 -0.4362 C 0 0 0 0 0 0 -2.6315 8.3230 -0.5749 C 0 0 0 0 0 0 -1.3953 7.6304 -0.6327 C 0 0 0 0 0 0 -1.3434 6.2119 -0.5517 C 0 0 0 0 0 0 -5.2444 7.9724 -0.3476 C 0 0 0 0 0 0 -5.6782 9.1235 -0.3804 O 0 0 0 0 0 0 -1.5288 3.2375 -0.3279 N 0 0 0 0 0 0 -1.3965 1.9308 -0.6065 C 0 0 0 0 0 0 -2.3008 1.1999 -1.0046 O 0 0 0 0 0 0 0.0103 1.4122 -0.5040 C 0 0 0 0 0 0 0.8885 1.8712 0.5074 C 0 0 0 0 0 0 2.1996 1.3611 0.5958 C 0 0 0 0 0 0 2.6409 0.3839 -0.3159 C 0 0 0 0 0 0 1.7690 -0.0896 -1.3137 C 0 0 0 0 0 0 0.4577 0.4186 -1.4033 C 0 0 0 0 0 0 4.4113 -0.3001 -0.1936 Br 0 0 0 0 0 0 -7.4951 7.2425 1.9994 H 0 0 0 0 0 0 -8.8645 6.2857 1.4453 H 0 0 0 0 0 0 -7.3202 5.5035 1.7666 H 0 0 0 0 0 0 -7.8727 7.5361 -0.4797 H 0 0 0 0 0 0 -7.6939 5.8166 -0.7225 H 0 0 0 0 0 0 -6.1446 3.8924 -0.0177 H 0 0 0 0 0 0 -4.1642 2.4335 -0.0697 H 0 0 0 0 0 0 -2.6757 9.4013 -0.6373 H 0 0 0 0 0 0 -0.4787 8.1921 -0.7433 H 0 0 0 0 0 0 -0.3831 5.7228 -0.6077 H 0 0 0 0 0 0 -0.6636 3.7201 -0.1555 H 0 0 0 0 0 0 0.5631 2.6031 1.2326 H 0 0 0 0 0 0 2.8693 1.7111 1.3680 H 0 0 0 0 0 0 2.1064 -0.8461 -2.0072 H 0 0 0 0 0 0 -0.2103 0.0441 -2.1672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00846559 > 65.6753 > 0.000148723 > 1 > ZINC00846559-417 $$$$ ZINC00847212 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.3182 -3.3355 0.9178 C 0 0 0 0 0 0 -3.1982 -2.4673 1.0084 O 0 0 0 0 0 0 -1.9328 -3.0168 1.0372 C 0 0 0 0 0 0 -1.6854 -4.3852 0.7540 C 0 0 0 0 0 0 -0.3746 -4.8970 0.7643 C 0 0 0 0 0 0 0.7079 -4.0520 1.0577 C 0 0 0 0 0 0 0.4796 -2.6949 1.3393 C 0 0 0 0 0 0 -0.8319 -2.1676 1.3290 C 0 0 0 0 0 0 -1.0309 -0.7169 1.6632 C 0 0 0 0 0 0 -1.8154 -0.3737 2.5456 O 0 0 0 0 0 0 -0.2711 0.1167 0.9270 N 0 0 0 0 0 0 -0.1672 1.5366 0.9576 C 0 0 0 0 0 0 -1.0705 2.3743 1.6678 C 0 0 0 0 0 0 -0.9164 3.7758 1.6487 C 0 0 0 0 0 0 0.1439 4.3184 0.9101 C 0 0 0 0 0 0 1.0564 3.5245 0.1871 C 0 0 0 0 0 0 0.8890 2.1233 0.2152 C 0 0 0 0 0 0 1.9799 4.3392 -0.4368 N 0 0 0 0 0 0 1.6008 5.5762 -0.0745 C 0 0 0 0 0 0 0.4974 5.6423 0.7394 O 0 0 0 0 0 0 2.2347 6.8374 -0.4546 C 0 0 0 0 0 0 1.7396 8.0779 -0.0019 C 0 0 0 0 0 0 2.3886 9.2623 -0.3987 C 0 0 0 0 0 0 3.5122 9.1642 -1.2362 C 0 0 0 0 0 0 3.9968 7.9884 -1.6767 N 0 0 0 0 0 0 3.3695 6.8550 -1.2920 C 0 0 0 0 0 0 2.3145 -4.6767 1.0724 Cl 0 0 0 0 0 0 -5.2327 -2.7509 1.0171 H 0 0 0 0 0 0 -4.3540 -3.8397 -0.0486 H 0 0 0 0 0 0 -4.3148 -4.0788 1.7163 H 0 0 0 0 0 0 -2.4871 -5.0674 0.5171 H 0 0 0 0 0 0 -0.1986 -5.9403 0.5471 H 0 0 0 0 0 0 1.3207 -2.0626 1.5847 H 0 0 0 0 0 0 0.3135 -0.3589 0.2599 H 0 0 0 0 0 0 -1.8967 1.9651 2.2334 H 0 0 0 0 0 0 -1.5960 4.4187 2.1864 H 0 0 0 0 0 0 1.5937 1.5260 -0.3409 H 0 0 0 0 0 0 0.8738 8.1307 0.6419 H 0 0 0 0 0 0 2.0337 10.2275 -0.0688 H 0 0 0 0 0 0 4.0347 10.0522 -1.5603 H 0 0 0 0 0 0 3.7937 5.9362 -1.6699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 M END > ZINC00847212 > 4.56655 > 7.43081e-05 > 1 > ZINC00847212-418 $$$$ ZINC00849424 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.9750 5.9006 12.7666 C 0 0 0 0 0 0 -5.1521 4.7857 13.0187 C 0 0 0 0 0 0 -4.4990 4.1353 11.9534 C 0 0 0 0 0 0 -4.6664 4.5995 10.6325 C 0 0 0 0 0 0 -4.0145 3.9522 9.5633 C 0 0 0 0 0 0 -4.1699 4.4183 8.2397 C 0 0 0 0 0 0 -5.0131 5.5276 7.9919 C 0 0 0 0 0 0 -5.6675 6.1775 9.0570 C 0 0 0 0 0 0 -5.4948 5.7201 10.3787 C 0 0 0 0 0 0 -6.1472 6.3672 11.4486 C 0 0 0 0 0 0 -3.4731 3.7068 7.1164 C 0 0 0 0 0 0 -3.2733 2.4953 7.1709 O 0 0 0 0 0 0 -3.0269 4.5133 6.1388 N 0 0 0 0 0 0 -2.3497 4.1751 4.9351 C 0 0 0 0 0 0 -1.6420 5.2013 4.2780 C 0 0 0 0 0 0 -0.9614 4.9402 3.0746 C 0 0 0 0 0 0 -0.9750 3.6511 2.4991 C 0 0 0 0 0 0 -1.7091 2.6206 3.1442 C 0 0 0 0 0 0 -2.3870 2.8869 4.3503 C 0 0 0 0 0 0 -1.8523 1.0343 2.4647 Cl 0 0 0 0 0 0 -0.2957 3.4409 1.3486 N 0 0 0 0 0 0 -0.3365 4.3647 0.2159 C 0 0 0 0 0 0 -0.3352 3.6014 -1.1233 C 0 0 0 0 0 0 0.7830 2.7215 -1.1825 O 0 0 0 0 0 0 0.7342 1.7489 -0.1424 C 0 0 0 0 0 0 0.7760 2.4514 1.2279 C 0 0 0 0 0 0 -6.4763 6.3972 13.5847 H 0 0 0 0 0 0 -5.0222 4.4274 14.0296 H 0 0 0 0 0 0 -3.8709 3.2797 12.1548 H 0 0 0 0 0 0 -3.3876 3.0918 9.7537 H 0 0 0 0 0 0 -5.1796 5.8811 6.9847 H 0 0 0 0 0 0 -6.3091 7.0229 8.8550 H 0 0 0 0 0 0 -6.7826 7.2211 11.2646 H 0 0 0 0 0 0 -3.1548 5.4946 6.3245 H 0 0 0 0 0 0 -1.6019 6.1974 4.6944 H 0 0 0 0 0 0 -0.4094 5.7385 2.6015 H 0 0 0 0 0 0 -2.9455 2.0811 4.8021 H 0 0 0 0 0 0 0.5296 5.0261 0.2640 H 0 0 0 0 0 0 -1.2243 4.9961 0.2728 H 0 0 0 0 0 0 -0.2784 4.3038 -1.9550 H 0 0 0 0 0 0 -1.2616 3.0380 -1.2472 H 0 0 0 0 0 0 -0.1652 1.1381 -0.2379 H 0 0 0 0 0 0 1.5861 1.0765 -0.2448 H 0 0 0 0 0 0 0.7294 1.7139 2.0295 H 0 0 0 0 0 0 1.7329 2.9621 1.3427 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00849424 > 44.6459 > 0.0001128 > 1 > ZINC00849424-419 $$$$ ZINC00849886 3D Structure written by MMmdl. 55 60 0 0 1 0 999 V2000 -6.0762 0.5271 3.7553 C 0 0 0 0 0 0 -5.9916 1.7634 4.6729 C 0 0 2 0 0 0 -5.7806 2.6023 4.0098 H 0 0 0 0 0 0 -4.9039 1.7259 5.8159 C 0 0 2 0 0 0 -5.2188 0.6988 6.9544 C 0 0 0 0 0 0 -6.3312 -0.1619 7.0294 C 0 0 0 0 0 0 -6.3600 -0.9865 8.1810 C 0 0 0 0 0 0 -5.3547 -0.9522 9.1827 C 0 0 0 0 0 0 -4.2384 -0.0867 9.1130 C 0 0 0 0 0 0 -4.2294 0.7192 7.9677 C 0 0 0 0 0 0 -3.1295 1.7271 7.6608 C 0 0 2 0 0 0 -3.7725 3.1059 7.5128 C 0 0 0 0 0 0 -4.7452 3.1245 6.4880 C 0 0 0 0 0 0 -5.4320 4.3011 6.1312 C 0 0 0 0 0 0 -5.0697 5.4385 6.8941 C 0 0 0 0 0 0 -4.0953 5.3997 7.9264 C 0 0 0 0 0 0 -3.4000 4.2185 8.2770 C 0 0 0 0 0 0 -2.4548 1.2922 6.3481 C 0 0 1 0 0 0 -2.0122 0.3011 6.4508 H 0 0 0 0 0 0 -3.5054 1.3162 5.2300 C 0 0 2 0 0 0 -3.5543 0.3296 4.7707 H 0 0 0 0 0 0 -2.8864 2.2897 4.2231 C 0 0 0 0 0 0 -3.4211 2.5614 3.1475 O 0 0 0 0 0 0 -1.7151 2.7647 4.6661 N 0 0 0 0 0 0 -1.3872 2.2610 5.8602 C 0 0 0 0 0 0 -0.3807 2.5186 6.5218 O 0 0 0 0 0 0 -0.8936 3.6540 3.9315 C 0 0 0 0 0 0 -0.9416 5.0386 4.2028 C 0 0 0 0 0 0 -0.1299 5.9246 3.4722 C 0 0 0 0 0 0 0.7277 5.4272 2.4738 C 0 0 0 0 0 0 0.7774 4.0452 2.2046 C 0 0 0 0 0 0 -0.0347 3.1404 2.9333 C 0 0 0 0 0 0 -0.0396 1.7744 2.7359 O 0 0 0 0 0 0 0.7750 1.2454 1.7007 C 0 0 0 0 0 0 -7.2852 2.0088 5.1958 O 0 0 0 0 0 0 -6.2063 -0.4040 4.3027 H 0 0 0 0 0 0 -6.9149 0.6201 3.0646 H 0 0 0 0 0 0 -5.1830 0.4231 3.1401 H 0 0 0 0 0 0 -7.1214 -0.2072 6.2955 H 0 0 0 0 0 0 -7.1889 -1.6687 8.3038 H 0 0 0 0 0 0 -5.4487 -1.6105 10.0343 H 0 0 0 0 0 0 -3.4715 -0.0520 9.8734 H 0 0 0 0 0 0 -2.4019 1.7426 8.4744 H 0 0 0 0 0 0 -6.1678 4.3693 5.3430 H 0 0 0 0 0 0 -5.5547 6.3798 6.6780 H 0 0 0 0 0 0 -3.8712 6.3106 8.4628 H 0 0 0 0 0 0 -2.6472 4.1848 9.0519 H 0 0 0 0 0 0 -1.5995 5.4234 4.9693 H 0 0 0 0 0 0 -0.1655 6.9847 3.6780 H 0 0 0 0 0 0 1.3515 6.1075 1.9125 H 0 0 0 0 0 0 1.4505 3.7050 1.4334 H 0 0 0 0 0 0 0.6408 0.1649 1.6543 H 0 0 0 0 0 0 1.8321 1.4384 1.8881 H 0 0 0 0 0 0 0.4983 1.6539 0.7278 H 0 0 0 0 0 0 -7.1842 2.5093 5.9953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 4 13 1 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 43 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 M END > ZINC00849886 > 2_R_35_4_1_3 > 4_ANS_2_5_13_20 > 11_ANS_10_12_18_43 > 18_S_25_20_11_19 > 20_S_22_4_18_21 > 50.8677 > 0.000100054 > 1 > 2_R_35_4_1_3 > 4_ANS_2_5_13_20 > 11_ANS_10_12_18_43 > 18_S_25_20_11_19 > 20_S_22_4_18_21 > 2_R_35_4_1_3 > 4_ANS_2_5_13_20 > 11_ANS_10_12_18_43 > 18_S_25_20_11_19 > 20_S_22_4_18_21 > ZINC00849886-420 $$$$ ZINC00851893 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.2861 -3.5507 0.4187 C 0 0 0 0 0 0 -3.0967 -2.6120 0.3028 C 0 0 0 0 0 0 -3.2971 -1.2276 0.4809 C 0 0 0 0 0 0 -2.2165 -0.3325 0.3801 C 0 0 0 0 0 0 -0.9181 -0.8126 0.1090 C 0 0 0 0 0 0 -0.7176 -2.1972 -0.0745 C 0 0 0 0 0 0 -1.8013 -3.1047 0.0087 C 0 0 0 0 0 0 -1.6353 -4.5086 -0.1432 N 0 0 0 0 0 0 -0.7195 -5.1808 -0.8601 C 0 0 0 0 0 0 0.2169 -4.6690 -1.4680 O 0 0 0 0 0 0 -0.8729 -6.6731 -0.8233 C 0 0 0 0 0 0 -2.1485 -7.2820 -0.8385 C 0 0 0 0 0 0 -2.2685 -8.6858 -0.8208 C 0 0 0 0 0 0 -1.1145 -9.5091 -0.7963 C 0 0 0 0 0 0 0.1577 -8.8936 -0.7982 C 0 0 0 0 0 0 0.2753 -7.4913 -0.8178 C 0 0 0 0 0 0 1.5921 -9.8552 -0.7764 Cl 0 0 0 0 0 0 -1.1576 -10.8879 -0.7750 O 0 0 0 0 0 0 -2.4243 -11.5276 -0.8033 C 0 0 0 0 0 0 0.2115 0.1099 0.0170 C 0 0 0 0 0 0 1.5102 -0.2116 -0.0922 N 0 0 0 0 0 0 2.1425 1.0126 -0.1384 C 0 0 0 0 0 0 1.1796 2.0347 -0.0505 C 0 0 0 0 0 0 -0.0681 1.4537 0.0520 O 0 0 0 0 0 0 1.5569 3.3810 -0.0740 C 0 0 0 0 0 0 2.9336 3.6430 -0.1880 C 0 0 0 0 0 0 3.8241 2.5488 -0.2691 C 0 0 0 0 0 0 3.4504 1.2473 -0.2447 N 0 0 0 0 0 0 -4.1492 -4.2405 1.2518 H 0 0 0 0 0 0 -5.2116 -3.0004 0.5906 H 0 0 0 0 0 0 -4.4093 -4.1264 -0.4992 H 0 0 0 0 0 0 -4.2827 -0.8408 0.6969 H 0 0 0 0 0 0 -2.3877 0.7251 0.5208 H 0 0 0 0 0 0 0.2864 -2.5465 -0.2708 H 0 0 0 0 0 0 -2.3410 -5.0838 0.2829 H 0 0 0 0 0 0 -3.0458 -6.6818 -0.8814 H 0 0 0 0 0 0 -3.2607 -9.1095 -0.8336 H 0 0 0 0 0 0 1.2582 -7.0408 -0.8275 H 0 0 0 0 0 0 -2.2804 -12.6080 -0.7916 H 0 0 0 0 0 0 -3.0231 -11.2661 0.0701 H 0 0 0 0 0 0 -2.9767 -11.2793 -1.7105 H 0 0 0 0 0 0 0.8280 4.1748 -0.0080 H 0 0 0 0 0 0 3.3062 4.6563 -0.2136 H 0 0 0 0 0 0 4.8856 2.7278 -0.3569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 28 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 M END > ZINC00851893 > -20.3896 > 6.32858e-05 > 1 > ZINC00851893-421 $$$$ ZINC00852678 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.0470 -0.8407 1.7494 C 0 0 0 0 0 0 -0.5361 -0.0852 3.0084 C 0 0 0 0 0 0 -0.1389 1.4134 2.9936 C 0 0 0 0 0 0 -0.8287 2.3315 1.9450 C 0 0 2 0 0 0 -2.1671 1.7494 1.4602 C 0 0 0 0 0 0 -2.8811 2.4289 0.4448 C 0 0 0 0 0 0 -4.0865 1.9148 -0.0635 C 0 0 0 0 0 0 -4.5907 0.7017 0.4313 C 0 0 0 0 0 0 -3.9030 0.0227 1.4519 C 0 0 0 0 0 0 -2.7080 0.5529 2.0052 C 0 0 0 0 0 0 -2.0258 -0.1340 3.0670 N 0 0 0 0 0 0 -2.7305 -0.6966 4.0936 C 0 0 0 0 0 0 -2.3732 -1.7162 4.6859 O 0 0 0 0 0 0 -4.0640 -0.0640 4.5189 C 0 0 0 0 0 0 -4.2507 0.0670 6.3256 S 0 0 0 0 0 0 -5.8858 0.6994 6.3795 C 0 0 0 0 0 0 -6.5355 0.8289 7.5403 N 0 0 0 0 0 0 -6.2049 0.5949 8.4610 H 0 0 0 0 0 0 -7.7155 1.3333 7.1645 C 0 0 0 0 0 0 -7.8255 1.5217 5.8502 N 0 0 0 0 0 0 -6.6122 1.1023 5.3304 N 0 0 0 0 0 0 0.1146 2.4442 0.7174 C 0 0 0 0 0 0 -1.0673 3.7080 2.6032 C 0 0 0 0 0 0 -0.1785 4.7973 2.4221 C 0 0 0 0 0 0 -0.4164 6.0348 3.0517 C 0 0 0 0 0 0 -1.5415 6.2038 3.8783 C 0 0 0 0 0 0 -2.4272 5.1303 4.0785 C 0 0 0 0 0 0 -2.1881 3.8938 3.4497 C 0 0 0 0 0 0 0.2194 -0.7123 4.2139 C 0 0 0 0 0 0 1.0281 -0.7264 1.6087 H 0 0 0 0 0 0 -0.2533 -1.9084 1.8349 H 0 0 0 0 0 0 -0.5339 -0.5066 0.8344 H 0 0 0 0 0 0 0.9438 1.5417 2.9669 H 0 0 0 0 0 0 -0.4196 1.7848 3.9812 H 0 0 0 0 0 0 -2.5038 3.3608 0.0497 H 0 0 0 0 0 0 -4.6174 2.4465 -0.8400 H 0 0 0 0 0 0 -5.5075 0.2935 0.0309 H 0 0 0 0 0 0 -4.3092 -0.9154 1.8025 H 0 0 0 0 0 0 -4.1713 0.9397 4.1078 H 0 0 0 0 0 0 -4.8769 -0.6724 4.1229 H 0 0 0 0 0 0 -8.5101 1.5683 7.8582 H 0 0 0 0 0 0 0.2024 1.4977 0.1878 H 0 0 0 0 0 0 1.1269 2.7333 0.9980 H 0 0 0 0 0 0 -0.2409 3.1771 -0.0065 H 0 0 0 0 0 0 0.7008 4.7114 1.8038 H 0 0 0 0 0 0 0.2684 6.8567 2.9006 H 0 0 0 0 0 0 -1.7237 7.1536 4.3599 H 0 0 0 0 0 0 -3.2920 5.2531 4.7145 H 0 0 0 0 0 0 -2.8809 3.0833 3.6226 H 0 0 0 0 0 0 -0.0988 -0.2891 5.1678 H 0 0 0 0 0 0 0.0836 -1.7933 4.2677 H 0 0 0 0 0 0 1.2942 -0.5453 4.1363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00852678 > 4_R_5_23_3_22 > 36.2601 > 0.000100238 > 1 > 4_R_5_23_3_22 > 4_R_5_23_3_22 > ZINC00852678-422 $$$$ ZINC00852679 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 7.5452 5.2540 1.5163 C 0 0 0 0 0 0 7.2847 4.6828 0.1018 C 0 0 0 0 0 0 7.6653 5.6814 -1.0214 C 0 0 0 0 0 0 6.7949 6.9611 -1.1735 C 0 0 1 0 0 0 5.3944 6.7820 -0.5636 C 0 0 0 0 0 0 4.5073 7.8846 -0.5515 C 0 0 0 0 0 0 3.2332 7.7849 0.0337 C 0 0 0 0 0 0 2.8315 6.5783 0.6281 C 0 0 0 0 0 0 3.6937 5.4683 0.6096 C 0 0 0 0 0 0 4.9654 5.5418 -0.0168 C 0 0 0 0 0 0 5.8296 4.3945 -0.0549 N 0 0 0 0 0 0 5.3221 3.1532 -0.3171 C 0 0 0 0 0 0 5.7845 2.1147 0.1581 O 0 0 0 0 0 0 4.0826 3.0275 -1.2155 C 0 0 0 0 0 0 4.2205 1.6896 -2.4431 S 0 0 0 0 0 0 2.6180 1.8071 -3.1465 C 0 0 0 0 0 0 2.1851 0.8999 -4.0274 N 0 0 0 0 0 0 2.6758 0.0922 -4.3717 H 0 0 0 0 0 0 0.9545 1.3341 -4.3190 C 0 0 0 0 0 0 0.6109 2.4485 -3.6746 N 0 0 0 0 0 0 1.7142 2.7620 -2.8984 N 0 0 0 0 0 0 7.5034 8.1122 -0.4103 C 0 0 0 0 0 0 6.6705 7.2743 -2.6805 C 0 0 0 0 0 0 5.7175 6.5772 -3.4637 C 0 0 0 0 0 0 5.5884 6.8258 -4.8432 C 0 0 0 0 0 0 6.4191 7.7727 -5.4677 C 0 0 0 0 0 0 7.3800 8.4655 -4.7095 C 0 0 0 0 0 0 7.5078 8.2166 -3.3289 C 0 0 0 0 0 0 8.2462 3.4723 -0.0632 C 0 0 0 0 0 0 7.3629 4.4958 2.2790 H 0 0 0 0 0 0 8.5774 5.5871 1.6277 H 0 0 0 0 0 0 6.9013 6.0973 1.7620 H 0 0 0 0 0 0 8.7252 5.9364 -0.9901 H 0 0 0 0 0 0 7.5632 5.1106 -1.9466 H 0 0 0 0 0 0 4.8033 8.8216 -1.0001 H 0 0 0 0 0 0 2.5697 8.6377 0.0350 H 0 0 0 0 0 0 1.8601 6.5024 1.0952 H 0 0 0 0 0 0 3.3613 4.5577 1.0872 H 0 0 0 0 0 0 3.8987 3.9522 -1.7624 H 0 0 0 0 0 0 3.2152 2.8390 -0.5832 H 0 0 0 0 0 0 0.2951 0.8319 -5.0124 H 0 0 0 0 0 0 8.5481 8.2199 -0.7003 H 0 0 0 0 0 0 7.0209 9.0743 -0.5801 H 0 0 0 0 0 0 7.5001 7.9453 0.6650 H 0 0 0 0 0 0 5.0705 5.8420 -3.0079 H 0 0 0 0 0 0 4.8501 6.2884 -5.4207 H 0 0 0 0 0 0 6.3212 7.9651 -6.5264 H 0 0 0 0 0 0 8.0230 9.1896 -5.1884 H 0 0 0 0 0 0 8.2633 8.7652 -2.7895 H 0 0 0 0 0 0 8.1011 2.9543 -1.0124 H 0 0 0 0 0 0 9.2891 3.7894 -0.0318 H 0 0 0 0 0 0 8.1276 2.7403 0.7368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00852679 > 4_S_5_23_3_22 > 36.2597 > 7.13323e-05 > 1 > 4_S_5_23_3_22 > 4_S_5_23_3_22 > ZINC00852679-423 $$$$ ZINC00854997 3D Structure written by MMmdl. 46 51 0 0 1 0 999 V2000 5.8095 12.0809 -7.6160 C 0 0 0 0 0 0 4.8637 11.1191 -7.1719 O 0 0 0 0 0 0 5.2766 10.1698 -6.2645 C 0 0 0 0 0 0 6.5911 10.0866 -5.7402 C 0 0 0 0 0 0 6.9233 9.0804 -4.8137 C 0 0 0 0 0 0 5.9422 8.1590 -4.4143 C 0 0 0 0 0 0 4.6079 8.2107 -4.9217 C 0 0 0 0 0 0 4.3075 9.2341 -5.8483 C 0 0 0 0 0 0 3.8692 7.1387 -4.3135 C 0 0 0 0 0 0 4.7282 6.4829 -3.4908 C 0 0 0 0 0 0 5.9696 7.0905 -3.5397 N 0 0 0 0 0 0 6.7432 6.7577 -2.9824 H 0 0 0 0 0 0 4.3986 5.3268 -2.6671 C 0 0 0 0 0 0 5.3011 4.9374 -1.8109 N 0 0 0 0 0 0 4.8834 3.8799 -1.0369 C 0 0 0 0 0 0 3.6770 3.2244 -1.0748 C 0 0 0 0 0 0 3.5704 2.1670 -0.1049 C 0 0 0 0 0 0 4.7223 2.0446 0.6310 C 0 0 0 0 0 0 5.9321 3.2107 0.1793 S 0 0 0 0 0 0 2.3875 1.3240 0.0666 C 0 0 0 0 0 0 1.1598 1.8792 0.4853 C 0 0 0 0 0 0 0.0332 1.0542 0.6707 C 0 0 0 0 0 0 0.1311 -0.3327 0.4465 C 0 0 0 0 0 0 1.3566 -0.8934 0.0377 C 0 0 0 0 0 0 2.4820 -0.0667 -0.1485 C 0 0 0 0 0 0 2.6981 3.6892 -2.1111 C 0 0 0 0 0 0 1.6070 3.1442 -2.2851 O 0 0 0 0 0 0 3.1156 4.7434 -2.8635 N 0 0 0 0 0 0 2.2817 5.2107 -4.0109 C 0 0 0 0 0 0 2.4472 6.7009 -4.4294 C 0 0 0 0 0 0 6.6490 11.6078 -8.1271 H 0 0 0 0 0 0 5.3302 12.7554 -8.3253 H 0 0 0 0 0 0 6.1827 12.6848 -6.7878 H 0 0 0 0 0 0 7.3611 10.7842 -6.0333 H 0 0 0 0 0 0 7.9248 9.0216 -4.4159 H 0 0 0 0 0 0 3.3085 9.3028 -6.2497 H 0 0 0 0 0 0 4.9243 1.3395 1.4236 H 0 0 0 0 0 0 1.0796 2.9427 0.6558 H 0 0 0 0 0 0 -0.9062 1.4874 0.9815 H 0 0 0 0 0 0 -0.7338 -0.9650 0.5859 H 0 0 0 0 0 0 1.4332 -1.9569 -0.1356 H 0 0 0 0 0 0 3.4201 -0.4997 -0.4639 H 0 0 0 0 0 0 2.5614 4.5829 -4.8584 H 0 0 0 0 0 0 1.2199 5.0197 -3.8436 H 0 0 0 0 0 0 1.8267 7.3259 -3.7859 H 0 0 0 0 0 0 2.0763 6.8485 -5.4445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 28 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC00854997 > 16.0853 > 9.89648e-05 > 1 > ZINC00854997-424 $$$$ ZINC00856423 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.9270 0.7682 -0.3398 C 0 0 0 0 0 0 1.0300 2.1544 0.2626 C 0 0 0 0 0 0 1.6121 2.3324 1.5338 C 0 0 0 0 0 0 1.7095 3.6217 2.0904 C 0 0 0 0 0 0 1.2267 4.7369 1.3778 C 0 0 0 0 0 0 0.6431 4.5703 0.1011 C 0 0 0 0 0 0 0.5495 3.2729 -0.4498 C 0 0 0 0 0 0 0.1391 5.7196 -0.6503 C 0 0 0 0 0 0 -0.4370 5.7343 -1.8587 N 0 0 0 0 0 0 -0.7328 7.0511 -2.1266 N 0 0 0 0 0 0 -0.3133 7.7342 -1.0614 C 0 0 0 0 0 0 0.2417 6.9594 -0.0988 O 0 0 0 0 0 0 -0.3922 9.4624 -0.7550 S 0 0 0 0 0 0 -1.1347 9.9748 -2.3425 C 0 0 0 0 0 0 -1.3613 11.4792 -2.4864 C 0 0 0 0 0 0 -1.6507 11.9334 -3.5900 O 0 0 0 0 0 0 -1.2217 12.2166 -1.3718 N 0 0 0 0 0 0 -1.3356 13.6238 -1.1875 C 0 0 0 0 0 0 -2.1438 14.4238 -2.0315 C 0 0 0 0 0 0 -2.2666 15.8067 -1.8082 C 0 0 0 0 0 0 -1.5926 16.4095 -0.7327 C 0 0 0 0 0 0 -0.7935 15.6293 0.1256 C 0 0 0 0 0 0 -0.6596 14.2316 -0.0941 C 0 0 0 0 0 0 0.1577 13.4807 0.7882 C 0 0 0 0 0 0 0.8187 14.1055 1.8633 C 0 0 0 0 0 0 0.6753 15.4887 2.0726 C 0 0 0 0 0 0 -0.1286 16.2490 1.2041 C 0 0 0 0 0 0 0.0590 0.6914 -0.9956 H 0 0 0 0 0 0 1.8196 0.5446 -0.9244 H 0 0 0 0 0 0 0.8270 0.0109 0.4383 H 0 0 0 0 0 0 1.9864 1.4822 2.0865 H 0 0 0 0 0 0 2.1557 3.7553 3.0654 H 0 0 0 0 0 0 1.3085 5.7203 1.8175 H 0 0 0 0 0 0 0.1056 3.1390 -1.4267 H 0 0 0 0 0 0 -0.4912 9.6464 -3.1597 H 0 0 0 0 0 0 -2.0938 9.4719 -2.4715 H 0 0 0 0 0 0 -0.9098 11.6912 -0.5693 H 0 0 0 0 0 0 -2.6899 13.9925 -2.8572 H 0 0 0 0 0 0 -2.8839 16.4039 -2.4634 H 0 0 0 0 0 0 -1.6952 17.4726 -0.5692 H 0 0 0 0 0 0 0.3015 12.4197 0.6569 H 0 0 0 0 0 0 1.4400 13.5221 2.5275 H 0 0 0 0 0 0 1.1837 15.9677 2.8969 H 0 0 0 0 0 0 -0.2318 17.3116 1.3699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00856423 > -1.83569 > 0.000144375 > 1 > ZINC00856423-425 $$$$ ZINC00857339 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 6.0406 5.3280 -0.3267 C 0 0 0 0 0 0 4.9615 6.2203 -0.1899 C 0 0 0 0 0 0 3.6514 5.7245 -0.0430 C 0 0 0 0 0 0 3.4032 4.3320 -0.0307 C 0 0 0 0 0 0 4.4982 3.4427 -0.1694 C 0 0 0 0 0 0 5.8083 3.9403 -0.3164 C 0 0 0 0 0 0 1.9996 3.8476 0.1271 C 0 0 0 0 0 0 1.0401 4.6115 0.2446 O 0 0 0 0 0 0 1.7832 2.3321 0.1398 C 0 0 0 0 0 0 0.0407 1.8493 0.3353 S 0 0 0 0 0 0 0.2287 0.0540 0.3031 C 0 0 0 0 0 0 -0.9954 -0.5723 0.4360 N 0 0 0 0 0 0 -1.8248 -0.0145 0.5556 H 0 0 0 0 0 0 -1.1594 -1.9050 0.4606 C 0 0 0 0 0 0 -2.2941 -2.3367 0.6543 O 0 0 0 0 0 0 0.0699 -2.7172 0.2721 C 0 0 0 0 0 0 1.2552 -2.0447 0.1690 C 0 0 0 0 0 0 1.3076 -0.6413 0.1839 N 0 0 0 0 0 0 2.5505 -2.7425 0.0304 C 0 0 0 0 0 0 3.7765 -2.0305 0.0598 C 0 0 0 0 0 0 5.0100 -2.6990 -0.0524 C 0 0 0 0 0 0 5.0378 -4.0964 -0.1937 C 0 0 0 0 0 0 3.8303 -4.8154 -0.2218 C 0 0 0 0 0 0 2.5931 -4.1450 -0.1085 C 0 0 0 0 0 0 1.3264 -4.9698 -0.1633 C 0 0 0 0 0 0 -0.0256 -4.2682 0.1964 C 0 0 0 0 0 0 -1.0847 -4.7845 -0.8149 C 0 0 0 0 0 0 -1.4279 -6.2035 -0.3516 C 0 0 0 0 0 0 -1.2388 -6.1994 1.1708 C 0 0 0 0 0 0 -0.5407 -4.8758 1.5247 C 0 0 0 0 0 0 7.0458 5.7085 -0.4395 H 0 0 0 0 0 0 5.1372 7.2866 -0.1976 H 0 0 0 0 0 0 2.8324 6.4237 0.0610 H 0 0 0 0 0 0 4.3620 2.3714 -0.1669 H 0 0 0 0 0 0 6.6382 3.2561 -0.4219 H 0 0 0 0 0 0 2.3593 1.8974 0.9563 H 0 0 0 0 0 0 2.1588 1.9110 -0.7926 H 0 0 0 0 0 0 3.7869 -0.9575 0.1742 H 0 0 0 0 0 0 5.9334 -2.1392 -0.0275 H 0 0 0 0 0 0 5.9814 -4.6156 -0.2804 H 0 0 0 0 0 0 3.8561 -5.8898 -0.3336 H 0 0 0 0 0 0 1.4765 -5.8627 0.4453 H 0 0 0 0 0 0 1.2937 -5.3425 -1.1876 H 0 0 0 0 0 0 -2.0081 -4.2116 -0.7968 H 0 0 0 0 0 0 -0.7437 -4.7556 -1.8506 H 0 0 0 0 0 0 -0.7429 -6.9202 -0.8065 H 0 0 0 0 0 0 -2.4386 -6.4939 -0.6412 H 0 0 0 0 0 0 -0.6399 -7.0559 1.4829 H 0 0 0 0 0 0 -2.1979 -6.2718 1.6856 H 0 0 0 0 0 0 0.2568 -5.0130 2.2566 H 0 0 0 0 0 0 -1.2741 -4.2285 2.0046 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC00857339 > 22.6676 > 0.000106459 > 1 > ZINC00857339-426 $$$$ ZINC00857577 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 10.5475 12.1591 -1.9631 C 0 0 0 0 0 0 9.3242 12.6949 -2.4452 O 0 0 0 0 0 0 8.2999 11.8206 -2.7349 C 0 0 0 0 0 0 7.1082 12.3788 -3.2367 C 0 0 0 0 0 0 6.0082 11.5612 -3.5607 C 0 0 0 0 0 0 6.0760 10.1644 -3.3754 C 0 0 0 0 0 0 7.2757 9.5964 -2.8876 C 0 0 0 0 0 0 8.3764 10.4159 -2.5659 C 0 0 0 0 0 0 4.8978 9.3050 -3.7361 C 0 0 0 0 0 0 4.1572 9.6199 -4.6655 O 0 0 0 0 0 0 4.6995 8.2627 -2.9117 N 0 0 0 0 0 0 3.7108 7.2439 -2.9692 C 0 0 0 0 0 0 2.9897 6.9202 -4.1434 C 0 0 0 0 0 0 2.0338 5.8874 -4.1253 C 0 0 0 0 0 0 1.7971 5.1636 -2.9421 C 0 0 0 0 0 0 2.5264 5.4589 -1.7708 C 0 0 0 0 0 0 3.4739 6.5028 -1.7916 C 0 0 0 0 0 0 2.2618 4.7186 -0.4775 C 0 0 1 0 0 0 3.1388 4.6988 0.1731 H 0 0 0 0 0 0 1.1707 5.3420 0.2529 N 0 0 0 0 0 0 0.3127 4.3618 0.5389 C 0 0 0 0 0 0 -0.8749 4.4183 1.2870 C 0 0 0 0 0 0 -1.6287 3.2295 1.4190 C 0 0 0 0 0 0 -1.1954 2.0292 0.8033 C 0 0 0 0 0 0 -0.0024 1.9989 0.0452 C 0 0 0 0 0 0 0.7344 3.1890 -0.0676 C 0 0 0 0 0 0 1.8875 3.3989 -0.7598 O 0 0 0 0 0 0 -3.0914 3.2413 2.3325 Cl 0 0 0 0 0 0 10.4082 11.6372 -1.0155 H 0 0 0 0 0 0 10.9985 11.4802 -2.6882 H 0 0 0 0 0 0 11.2527 12.9720 -1.7906 H 0 0 0 0 0 0 7.0403 13.4475 -3.3791 H 0 0 0 0 0 0 5.1056 12.0092 -3.9532 H 0 0 0 0 0 0 7.3706 8.5266 -2.7708 H 0 0 0 0 0 0 9.2727 9.9414 -2.1972 H 0 0 0 0 0 0 5.3218 8.2369 -2.1216 H 0 0 0 0 0 0 3.1544 7.4485 -5.0710 H 0 0 0 0 0 0 1.4817 5.6509 -5.0233 H 0 0 0 0 0 0 1.0570 4.3759 -2.9358 H 0 0 0 0 0 0 4.0123 6.7362 -0.8846 H 0 0 0 0 0 0 0.7116 6.0682 -0.2785 H 0 0 0 0 0 0 -1.2031 5.3356 1.7526 H 0 0 0 0 0 0 -1.7853 1.1307 0.9116 H 0 0 0 0 0 0 0.3342 1.0927 -0.4357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC00857577 > 18_S_27_20_16_19 > 18.7137 > 0.000132151 > 1 > 18_S_27_20_16_19 > 18_S_27_20_16_19 > ZINC00857577-427 $$$$ ZINC00862017 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.6731 4.9895 -1.7405 C 0 0 0 0 0 0 -0.4428 3.7231 -0.9328 C 0 0 0 0 0 0 -0.8876 2.4882 -1.4509 C 0 0 0 0 0 0 -0.6823 1.2973 -0.7303 C 0 0 0 0 0 0 -0.0328 1.3358 0.5163 C 0 0 0 0 0 0 0.4134 2.5631 1.0409 C 0 0 0 0 0 0 0.2221 3.7653 0.3181 C 0 0 0 0 0 0 0.6280 5.0299 0.8238 N 0 0 0 0 0 0 1.6212 5.3185 1.6812 C 0 0 0 0 0 0 2.4164 4.4883 2.1190 O 0 0 0 0 0 0 1.7681 6.8059 2.0665 C 0 0 1 0 0 0 0.8581 7.3536 1.8156 H 0 0 0 0 0 0 2.0460 6.9661 3.5822 C 0 0 0 0 0 0 3.3097 8.2424 3.7481 S 0 0 0 0 0 0 4.0196 7.8428 2.1437 C 0 0 0 0 0 0 2.8886 7.4064 1.3260 N 0 0 0 0 0 0 2.8391 7.5632 -0.0615 C 0 0 0 0 0 0 1.8628 7.3075 -0.7696 O 0 0 0 0 0 0 4.0006 8.0345 -0.5342 O 0 0 0 0 0 0 4.1511 8.2425 -1.9280 C 0 0 0 0 0 0 5.5191 8.7980 -2.2739 C 0 0 0 0 0 0 6.2318 8.2837 -3.3772 C 0 0 0 0 0 0 7.4962 8.8085 -3.7102 C 0 0 0 0 0 0 8.0499 9.8528 -2.9443 C 0 0 0 0 0 0 7.3384 10.3738 -1.8462 C 0 0 0 0 0 0 6.0741 9.8493 -1.5133 C 0 0 0 0 0 0 0.2797 5.4563 -1.9922 H 0 0 0 0 0 0 -1.1954 4.7777 -2.6736 H 0 0 0 0 0 0 -1.2737 5.7031 -1.1766 H 0 0 0 0 0 0 -1.3885 2.4457 -2.4072 H 0 0 0 0 0 0 -1.0240 0.3547 -1.1330 H 0 0 0 0 0 0 0.1235 0.4243 1.0744 H 0 0 0 0 0 0 0.8984 2.5630 2.0059 H 0 0 0 0 0 0 0.1946 5.8298 0.3890 H 0 0 0 0 0 0 1.1475 7.2372 4.1363 H 0 0 0 0 0 0 2.4439 6.0582 4.0382 H 0 0 0 0 0 0 4.5380 8.7215 1.7568 H 0 0 0 0 0 0 4.7379 7.0275 2.2412 H 0 0 0 0 0 0 3.9964 7.2995 -2.4548 H 0 0 0 0 0 0 3.3911 8.9410 -2.2813 H 0 0 0 0 0 0 5.8130 7.4833 -3.9700 H 0 0 0 0 0 0 8.0419 8.4099 -4.5534 H 0 0 0 0 0 0 9.0202 10.2546 -3.1992 H 0 0 0 0 0 0 7.7623 11.1757 -1.2589 H 0 0 0 0 0 0 5.5314 10.2528 -0.6704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00862017 > 11_S_16_13_9_12 > -7.76095 > 8.85181e-05 > 1 > 11_S_16_13_9_12 > 11_S_16_13_9_12 > ZINC00862017-428 $$$$ ZINC00862695 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 3.1381 11.9925 0.0256 C 0 0 0 0 0 0 1.9390 12.6453 -0.3154 C 0 0 0 0 0 0 0.7913 11.8877 -0.6143 C 0 0 0 0 0 0 0.8410 10.4810 -0.5747 C 0 0 0 0 0 0 2.0422 9.8154 -0.2375 C 0 0 0 0 0 0 3.1926 10.5856 0.0665 C 0 0 0 0 0 0 2.0038 8.3937 -0.2192 N 0 0 0 0 0 0 2.9707 7.4953 0.0221 C 0 0 0 0 0 0 4.1591 7.7620 0.1883 O 0 0 0 0 0 0 2.5104 6.0660 -0.0235 C 0 0 0 0 0 0 3.3777 5.0656 -0.5105 C 0 0 0 0 0 0 2.9685 3.7190 -0.5509 C 0 0 0 0 0 0 1.6827 3.3432 -0.0945 C 0 0 0 0 0 0 0.8198 4.3462 0.4083 C 0 0 0 0 0 0 1.2311 5.6923 0.4495 C 0 0 0 0 0 0 1.2684 1.9724 -0.1351 N 0 0 0 0 0 0 0.6692 1.3251 0.8828 C 0 0 0 0 0 0 0.3775 1.7896 1.9854 O 0 0 0 0 0 0 0.3684 -0.1291 0.5237 C 0 0 1 0 0 0 0.8998 -0.7940 1.2055 H 0 0 0 0 0 0 -1.1400 -0.4907 0.3915 C 0 0 1 0 0 0 -1.7838 -0.2056 1.2253 H 0 0 0 0 0 0 -1.4991 0.1365 -0.9665 C 0 0 0 0 0 0 -0.4053 -0.6451 -1.7144 C 0 0 1 0 0 0 -0.3812 -0.5003 -2.7958 H 0 0 0 0 0 0 0.8758 -0.2353 -0.9303 C 0 0 1 0 0 0 1.6848 -0.9578 -1.0434 H 0 0 0 0 0 0 1.3979 1.1728 -1.2110 C 0 0 0 0 0 0 1.8595 1.4819 -2.3099 O 0 0 0 0 0 0 -0.7658 -2.0461 -1.2602 C 0 0 0 0 0 0 -1.2051 -1.9537 -0.0012 C 0 0 0 0 0 0 -0.5885 9.5780 -0.9399 Cl 0 0 0 0 0 0 4.0216 12.5702 0.2577 H 0 0 0 0 0 0 1.8994 13.7248 -0.3463 H 0 0 0 0 0 0 -0.1315 12.3850 -0.8742 H 0 0 0 0 0 0 4.1313 10.1264 0.3359 H 0 0 0 0 0 0 1.1018 7.9925 -0.4255 H 0 0 0 0 0 0 4.3654 5.3342 -0.8592 H 0 0 0 0 0 0 3.6551 2.9791 -0.9375 H 0 0 0 0 0 0 -0.1639 4.0910 0.7771 H 0 0 0 0 0 0 0.5561 6.4285 0.8614 H 0 0 0 0 0 0 -2.5075 -0.1218 -1.2996 H 0 0 0 0 0 0 -1.4046 1.2226 -1.0136 H 0 0 0 0 0 0 -0.6496 -2.9390 -1.8586 H 0 0 0 0 0 0 -1.5250 -2.7550 0.6503 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 28 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 30 31 2 0 0 0 30 44 1 0 0 0 31 45 1 0 0 0 M END > ZINC00862695 > 19_S_17_26_21_20 > 21_S_19_31_23_22 > 24_R_26_30_23_25 > 26_R_28_19_24_27 > 90.9889 > 6.29418e-05 > 1 > 19_S_17_26_21_20 > 21_S_19_31_23_22 > 24_R_26_30_23_25 > 26_R_28_19_24_27 > 19_S_17_26_21_20 > 21_S_19_31_23_22 > 24_R_26_30_23_25 > 26_R_28_19_24_27 > ZINC00862695-429 $$$$ ZINC00864931 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.7313 1.6696 -1.1673 C 0 0 0 0 0 0 5.9669 2.0218 -2.5096 C 0 0 0 0 0 0 4.8870 2.3683 -3.3538 C 0 0 0 0 0 0 3.5772 2.3807 -2.8295 C 0 0 0 0 0 0 3.3284 2.0247 -1.4823 C 0 0 0 0 0 0 4.4201 1.6666 -0.6566 C 0 0 0 0 0 0 1.9941 2.0332 -0.9651 N 0 0 0 0 0 0 1.6244 2.6436 0.1738 C 0 0 0 0 0 0 2.3548 3.2630 0.9485 O 0 0 0 0 0 0 0.1293 2.4859 0.4366 C 0 0 1 0 0 0 0.0163 1.8738 1.3322 H 0 0 0 0 0 0 -0.5844 3.8400 0.6765 C 0 0 0 0 0 0 -2.0420 3.7985 0.2670 C 0 0 0 0 0 0 -2.4523 3.0862 -0.7920 C 0 0 0 0 0 0 -1.4792 2.2861 -1.6325 C 0 0 0 0 0 0 -0.3462 1.6640 -0.7788 C 0 0 1 0 0 0 -0.6774 0.6864 -0.4263 H 0 0 0 0 0 0 0.9419 1.4554 -1.5699 C 0 0 0 0 0 0 0.9586 0.8103 -2.6191 O 0 0 0 0 0 0 5.1169 2.7614 -4.7837 C 0 0 0 0 0 0 4.4249 3.6281 -5.3141 O 0 0 0 0 0 0 6.0554 2.0343 -5.4127 N 0 0 0 0 0 0 6.5376 2.1441 -6.7460 C 0 0 0 0 0 0 7.2391 1.0382 -7.2739 C 0 0 0 0 0 0 7.7611 1.0799 -8.5814 C 0 0 0 0 0 0 7.5931 2.2332 -9.3707 C 0 0 0 0 0 0 6.9062 3.3459 -8.8510 C 0 0 0 0 0 0 6.3828 3.3052 -7.5439 C 0 0 0 0 0 0 6.7135 4.7625 -9.8159 Cl 0 0 0 0 0 0 6.5584 1.4106 -0.5221 H 0 0 0 0 0 0 6.9831 2.0409 -2.8763 H 0 0 0 0 0 0 2.7599 2.6648 -3.4793 H 0 0 0 0 0 0 4.2622 1.3995 0.3789 H 0 0 0 0 0 0 -0.5197 4.0997 1.7340 H 0 0 0 0 0 0 -0.1007 4.6521 0.1302 H 0 0 0 0 0 0 -2.7387 4.4121 0.8216 H 0 0 0 0 0 0 -3.4862 3.1141 -1.1078 H 0 0 0 0 0 0 -1.0835 2.9408 -2.4113 H 0 0 0 0 0 0 -2.0226 1.4913 -2.1455 H 0 0 0 0 0 0 6.4235 1.2767 -4.8614 H 0 0 0 0 0 0 7.3771 0.1430 -6.6844 H 0 0 0 0 0 0 8.2905 0.2269 -8.9804 H 0 0 0 0 0 0 7.9924 2.2690 -10.3739 H 0 0 0 0 0 0 5.8715 4.1815 -7.1742 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 44 1 0 0 0 M END > ZINC00864931 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > 51.3912 > 0.00017347 > 1 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > ZINC00864931-430 $$$$ ZINC00864932 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.2448 5.4610 0.6798 C 0 0 0 0 0 0 -0.1058 4.0623 0.7504 C 0 0 0 0 0 0 1.1736 3.4697 0.6481 C 0 0 0 0 0 0 2.3076 4.2960 0.4998 C 0 0 0 0 0 0 2.1804 5.7043 0.4244 C 0 0 0 0 0 0 0.8892 6.2773 0.5139 C 0 0 0 0 0 0 3.3391 6.5308 0.2655 N 0 0 0 0 0 0 4.3613 6.2673 -0.5763 C 0 0 0 0 0 0 4.4080 5.4091 -1.4578 O 0 0 0 0 0 0 5.5125 7.2196 -0.2923 C 0 0 1 0 0 0 6.1316 6.7078 0.4479 H 0 0 0 0 0 0 6.4402 7.7508 -1.3940 C 0 0 0 0 0 0 7.2910 8.8784 -0.7995 C 0 0 0 0 0 0 7.0056 9.4976 0.3723 C 0 0 0 0 0 0 5.7743 9.1751 1.2261 C 0 0 0 0 0 0 4.7897 8.3742 0.3626 C 0 0 2 0 0 0 4.3985 9.0442 -0.4061 H 0 0 0 0 0 0 3.5689 7.6763 0.9427 C 0 0 0 0 0 0 2.9156 8.1451 1.8749 O 0 0 0 0 0 0 1.3468 1.9816 0.7363 C 0 0 0 0 0 0 2.3350 1.4979 1.2846 O 0 0 0 0 0 0 0.3953 1.2757 0.1029 N 0 0 0 0 0 0 0.2366 -0.1338 -0.0002 C 0 0 0 0 0 0 -0.6117 -0.6169 -1.0203 C 0 0 0 0 0 0 -0.8311 -1.9998 -1.1733 C 0 0 0 0 0 0 -0.2096 -2.9126 -0.3005 C 0 0 0 0 0 0 0.6284 -2.4421 0.7273 C 0 0 0 0 0 0 0.8496 -1.0594 0.8808 C 0 0 0 0 0 0 1.3781 -3.5624 1.8033 Cl 0 0 0 0 0 0 -1.2228 5.9129 0.7633 H 0 0 0 0 0 0 -0.9861 3.4544 0.9018 H 0 0 0 0 0 0 3.2824 3.8297 0.4415 H 0 0 0 0 0 0 0.7564 7.3491 0.4676 H 0 0 0 0 0 0 7.0898 6.9509 -1.7517 H 0 0 0 0 0 0 5.8773 8.1207 -2.2520 H 0 0 0 0 0 0 8.1653 9.1743 -1.3629 H 0 0 0 0 0 0 7.6655 10.2688 0.7455 H 0 0 0 0 0 0 5.3076 10.1021 1.5617 H 0 0 0 0 0 0 6.0732 8.6205 2.1166 H 0 0 0 0 0 0 -0.2629 1.8415 -0.4070 H 0 0 0 0 0 0 -1.0968 0.0676 -1.7015 H 0 0 0 0 0 0 -1.4761 -2.3617 -1.9607 H 0 0 0 0 0 0 -0.3758 -3.9740 -0.4146 H 0 0 0 0 0 0 1.4894 -0.7342 1.6874 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 44 1 0 0 0 M END > ZINC00864932 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > 55.9561 > 0.000126502 > 1 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > ZINC00864932-431 $$$$ ZINC00864933 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.2528 3.4656 -1.6945 C 0 0 0 0 0 0 1.4227 2.7453 -1.3900 C 0 0 0 0 0 0 1.3363 1.4222 -0.8984 C 0 0 0 0 0 0 0.0666 0.8233 -0.7502 C 0 0 0 0 0 0 -1.1175 1.5391 -1.0513 C 0 0 0 0 0 0 -1.0097 2.8698 -1.5207 C 0 0 0 0 0 0 -2.4010 0.9280 -0.8818 N 0 0 0 0 0 0 -2.7150 -0.3261 -1.2714 C 0 0 0 0 0 0 -2.0450 -1.0892 -1.9659 O 0 0 0 0 0 0 -4.0793 -0.7041 -0.7151 C 0 0 2 0 0 0 -3.8751 -1.1726 0.2502 H 0 0 0 0 0 0 -5.0634 -1.6044 -1.4749 C 0 0 0 0 0 0 -6.4163 -1.5459 -0.7570 C 0 0 0 0 0 0 -6.7416 -0.5997 0.1579 C 0 0 0 0 0 0 -5.8125 0.5523 0.5561 C 0 0 0 0 0 0 -4.7008 0.6564 -0.4973 C 0 0 1 0 0 0 -5.1541 1.0046 -1.4281 H 0 0 0 0 0 0 -3.4663 1.5241 -0.3055 C 0 0 0 0 0 0 -3.4968 2.6053 0.2829 O 0 0 0 0 0 0 2.5725 0.6360 -0.5675 C 0 0 0 0 0 0 2.6004 -0.5834 -0.7180 O 0 0 0 0 0 0 3.5605 1.3628 -0.0187 N 0 0 0 0 0 0 4.8593 0.9548 0.3930 C 0 0 0 0 0 0 5.5612 1.8147 1.2658 C 0 0 0 0 0 0 6.8591 1.4861 1.7034 C 0 0 0 0 0 0 7.4706 0.2967 1.2646 C 0 0 0 0 0 0 6.7855 -0.5621 0.3853 C 0 0 0 0 0 0 5.4872 -0.2353 -0.0524 C 0 0 0 0 0 0 7.5428 -2.0124 -0.1606 Cl 0 0 0 0 0 0 0.3212 4.4775 -2.0673 H 0 0 0 0 0 0 2.3822 3.2152 -1.5507 H 0 0 0 0 0 0 0.0135 -0.1980 -0.3966 H 0 0 0 0 0 0 -1.8940 3.4442 -1.7588 H 0 0 0 0 0 0 -4.6972 -2.6318 -1.4843 H 0 0 0 0 0 0 -5.1781 -1.2907 -2.5133 H 0 0 0 0 0 0 -7.1316 -2.3170 -1.0082 H 0 0 0 0 0 0 -7.7065 -0.6348 0.6448 H 0 0 0 0 0 0 -5.4077 0.3767 1.5538 H 0 0 0 0 0 0 -6.3788 1.4838 0.5941 H 0 0 0 0 0 0 3.3135 2.3224 0.1581 H 0 0 0 0 0 0 5.1087 2.7318 1.6150 H 0 0 0 0 0 0 7.3868 2.1462 2.3763 H 0 0 0 0 0 0 8.4661 0.0416 1.5977 H 0 0 0 0 0 0 4.9967 -0.9122 -0.7360 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 44 1 0 0 0 M END > ZINC00864933 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > 56.5393 > 9.7873e-05 > 1 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > ZINC00864933-432 $$$$ ZINC00864934 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.7322 1.6743 -1.1668 C 0 0 0 0 0 0 5.9674 2.0252 -2.5095 C 0 0 0 0 0 0 4.8870 2.3698 -3.3539 C 0 0 0 0 0 0 3.5773 2.3815 -2.8295 C 0 0 0 0 0 0 3.3289 2.0266 -1.4820 C 0 0 0 0 0 0 4.4210 1.6705 -0.6560 C 0 0 0 0 0 0 1.9947 2.0344 -0.9647 N 0 0 0 0 0 0 0.9430 1.4549 -1.5687 C 0 0 0 0 0 0 0.9602 0.8087 -2.6172 O 0 0 0 0 0 0 -0.3453 1.6630 -0.7777 C 0 0 2 0 0 0 -0.6755 0.6855 -0.4241 H 0 0 0 0 0 0 -1.4790 2.2831 -1.6320 C 0 0 0 0 0 0 -2.4528 3.0831 -0.7922 C 0 0 0 0 0 0 -2.0431 3.7970 0.2659 C 0 0 0 0 0 0 -0.5855 3.8404 0.6753 C 0 0 0 0 0 0 0.1295 2.4867 0.4367 C 0 0 2 0 0 0 0.0172 1.8754 1.3330 H 0 0 0 0 0 0 1.6245 2.6456 0.1737 C 0 0 0 0 0 0 2.3543 3.2666 0.9476 O 0 0 0 0 0 0 5.1164 2.7616 -4.7843 C 0 0 0 0 0 0 4.4234 3.6270 -5.3155 O 0 0 0 0 0 0 6.0555 2.0348 -5.4126 N 0 0 0 0 0 0 6.5375 2.1436 -6.7461 C 0 0 0 0 0 0 7.2400 1.0378 -7.2728 C 0 0 0 0 0 0 7.7618 1.0786 -8.5805 C 0 0 0 0 0 0 7.5927 2.2309 -9.3710 C 0 0 0 0 0 0 6.9047 3.3434 -8.8523 C 0 0 0 0 0 0 6.3814 3.3037 -7.5452 C 0 0 0 0 0 0 6.7105 4.7588 -9.8188 Cl 0 0 0 0 0 0 6.5596 1.4168 -0.5214 H 0 0 0 0 0 0 6.9835 2.0449 -2.8763 H 0 0 0 0 0 0 2.7596 2.6640 -3.4796 H 0 0 0 0 0 0 4.2635 1.4043 0.3798 H 0 0 0 0 0 0 -1.0840 2.9374 -2.4115 H 0 0 0 0 0 0 -2.0216 1.4872 -2.1441 H 0 0 0 0 0 0 -3.4868 3.1097 -1.1079 H 0 0 0 0 0 0 -2.7403 4.4105 0.8199 H 0 0 0 0 0 0 -0.5210 4.1012 1.7325 H 0 0 0 0 0 0 -0.1026 4.6524 0.1281 H 0 0 0 0 0 0 6.4244 1.2781 -4.8605 H 0 0 0 0 0 0 7.3790 0.1434 -6.6824 H 0 0 0 0 0 0 8.2921 0.2257 -8.9785 H 0 0 0 0 0 0 7.9919 2.2660 -10.3743 H 0 0 0 0 0 0 5.8694 4.1798 -7.1764 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 44 1 0 0 0 M END > ZINC00864934 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > 51.3912 > 0.000190738 > 1 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > ZINC00864934-433 $$$$ ZINC00868438 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -7.8865 -0.9607 0.1019 C 0 0 0 0 0 0 -6.3692 -0.8731 0.0862 C 0 0 0 0 0 0 -5.7607 0.4048 0.0472 C 0 0 0 0 0 0 -4.3598 0.4749 0.0325 C 0 0 0 0 0 0 -3.5822 -0.6566 0.0522 C 0 0 0 0 0 0 -4.1505 -1.9397 0.0913 C 0 0 0 0 0 0 -5.5678 -2.0521 0.1174 C 0 0 0 0 0 0 -6.2391 -3.3073 0.1332 N 0 0 0 0 0 0 -5.7840 -4.5234 0.4833 C 0 0 0 0 0 0 -4.6608 -4.7409 0.9321 O 0 0 0 0 0 0 -6.7520 -5.6388 0.3817 C 0 0 0 0 0 0 -6.7002 -6.8968 0.9252 C 0 0 0 0 0 0 -7.8261 -7.7053 0.5860 C 0 0 0 0 0 0 -8.7234 -7.0562 -0.2222 C 0 0 0 0 0 0 -8.1978 -5.4345 -0.5885 S 0 0 0 0 0 0 -2.2896 -0.3482 0.0231 N 0 0 0 0 0 0 -2.3459 1.0280 -0.0097 N 0 0 0 0 0 0 -3.6125 1.5723 -0.0072 N 0 0 0 0 0 0 -1.1729 1.8346 -0.0459 C 0 0 0 0 0 0 0.1106 1.2422 -0.0450 C 0 0 0 0 0 0 1.2688 2.0428 -0.0811 C 0 0 0 0 0 0 1.1757 3.4474 -0.1186 C 0 0 0 0 0 0 -0.1083 4.0452 -0.1194 C 0 0 0 0 0 0 -1.2678 3.2450 -0.0834 C 0 0 0 0 0 0 2.3596 4.1500 -0.1523 O 0 0 0 0 0 0 2.2969 5.5682 -0.1874 C 0 0 0 0 0 0 -8.2496 -1.4711 -0.7905 H 0 0 0 0 0 0 -8.2291 -1.5055 0.9824 H 0 0 0 0 0 0 -8.3415 0.0300 0.1278 H 0 0 0 0 0 0 -6.3475 1.3110 0.0276 H 0 0 0 0 0 0 -3.4997 -2.8007 0.0922 H 0 0 0 0 0 0 -7.2128 -3.2844 -0.1197 H 0 0 0 0 0 0 -5.8917 -7.2513 1.5489 H 0 0 0 0 0 0 -7.9315 -8.7211 0.9403 H 0 0 0 0 0 0 -9.6522 -7.4311 -0.6292 H 0 0 0 0 0 0 0.2155 0.1674 -0.0162 H 0 0 0 0 0 0 2.2422 1.5744 -0.0797 H 0 0 0 0 0 0 -0.2334 5.1166 -0.1472 H 0 0 0 0 0 0 -2.2357 3.7242 -0.0846 H 0 0 0 0 0 0 1.8024 5.9675 0.6991 H 0 0 0 0 0 0 3.3089 5.9724 -0.2098 H 0 0 0 0 0 0 1.7809 5.9225 -1.0808 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 18 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 16 2 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00868438 > 27.19 > 7.90324e-05 > 1 > ZINC00868438-434 $$$$ ZINC00868698 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.2378 3.5429 -0.8334 C 0 0 0 0 0 0 1.0831 2.0819 -0.5185 C 0 0 0 0 0 0 2.0786 1.0916 -0.2785 C 0 0 0 0 0 0 1.3683 -0.0537 -0.0726 C 0 0 0 0 0 0 0.0186 0.2362 -0.1652 N 0 0 0 0 0 0 -0.1403 1.5632 -0.4219 N 0 0 0 0 0 0 -1.1162 -0.5987 -0.0134 C 0 0 0 0 0 0 -1.1492 -1.8925 -0.5802 C 0 0 0 0 0 0 -2.2867 -2.7089 -0.4229 C 0 0 0 0 0 0 -3.4014 -2.2351 0.2954 C 0 0 0 0 0 0 -3.3809 -0.9417 0.8514 C 0 0 0 0 0 0 -2.2436 -0.1254 0.6942 C 0 0 0 0 0 0 1.9659 -1.6312 0.3031 Cl 0 0 0 0 0 0 3.5659 1.2869 -0.3153 C 0 0 0 0 0 0 4.0409 2.2129 -0.9693 O 0 0 0 0 0 0 4.2822 0.4542 0.4617 N 0 0 0 0 0 0 5.6889 0.3681 0.6529 C 0 0 0 0 0 0 6.6442 1.0252 -0.1594 C 0 0 0 0 0 0 8.0219 0.8749 0.0934 C 0 0 0 0 0 0 8.4752 0.0614 1.1580 C 0 0 0 0 0 0 7.5193 -0.6004 1.9598 C 0 0 0 0 0 0 6.1419 -0.4507 1.7081 C 0 0 0 0 0 0 9.9259 -0.1196 1.4544 C 0 0 0 0 0 0 10.3475 -0.8290 2.3664 O 0 0 0 0 0 0 10.9299 0.6181 0.5756 C 0 0 0 0 0 0 1.8737 4.0364 -0.0987 H 0 0 0 0 0 0 1.6959 3.6820 -1.8127 H 0 0 0 0 0 0 0.2769 4.0582 -0.8403 H 0 0 0 0 0 0 -0.3093 -2.2633 -1.1484 H 0 0 0 0 0 0 -2.3058 -3.6975 -0.8585 H 0 0 0 0 0 0 -4.2748 -2.8605 0.4137 H 0 0 0 0 0 0 -4.2381 -0.5722 1.3954 H 0 0 0 0 0 0 -2.2339 0.8694 1.1167 H 0 0 0 0 0 0 3.7381 -0.2112 0.9876 H 0 0 0 0 0 0 6.3500 1.6481 -0.9906 H 0 0 0 0 0 0 8.7165 1.3956 -0.5488 H 0 0 0 0 0 0 7.8423 -1.2304 2.7775 H 0 0 0 0 0 0 5.4381 -0.9718 2.3411 H 0 0 0 0 0 0 10.7683 1.6938 0.6355 H 0 0 0 0 0 0 11.9457 0.4043 0.9076 H 0 0 0 0 0 0 10.8331 0.2987 -0.4615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00868698 > 26.1947 > 7.00692e-05 > 1 > ZINC00868698-435 $$$$ ZINC00868783 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 4.9056 0.1941 0.6103 C 0 0 0 0 0 0 3.6902 -0.4725 0.3024 O 0 0 0 0 0 0 2.5430 0.2819 0.1926 C 0 0 0 0 0 0 1.3524 -0.4130 -0.1023 C 0 0 0 0 0 0 0.1284 0.2710 -0.2341 C 0 0 0 0 0 0 0.0947 1.6720 -0.0694 C 0 0 0 0 0 0 1.2764 2.3856 0.2265 C 0 0 0 0 0 0 2.4952 1.6899 0.3564 C 0 0 0 0 0 0 -1.1938 2.3878 -0.2094 C 0 0 0 0 0 0 -2.3187 1.8133 -0.4383 N 0 0 0 0 0 0 -3.3073 2.7419 -0.5409 N 0 0 2 0 0 0 -2.7710 4.0799 -0.3202 C 0 0 2 0 0 0 -2.9244 4.6537 -1.2348 H 0 0 0 0 0 0 -1.2815 3.8697 -0.0727 C 0 0 0 0 0 0 -3.4785 4.7960 0.8181 C 0 0 0 0 0 0 -3.1503 6.1321 1.1299 C 0 0 0 0 0 0 -3.7925 6.7865 2.1985 C 0 0 0 0 0 0 -4.7618 6.1052 2.9593 C 0 0 0 0 0 0 -5.0950 4.7732 2.6464 C 0 0 0 0 0 0 -4.4695 4.1159 1.5691 C 0 0 0 0 0 0 -4.8236 2.8095 1.3009 O 0 0 0 0 0 0 -4.6122 2.3347 -0.0035 C 0 0 1 0 0 0 -4.6056 1.2460 0.0708 H 0 0 0 0 0 0 -5.7720 2.7667 -0.9068 C 0 0 0 0 0 0 -7.0270 3.1227 -0.3597 C 0 0 0 0 0 0 -8.0978 3.4961 -1.1948 C 0 0 0 0 0 0 -7.9335 3.5051 -2.5911 C 0 0 0 0 0 0 -6.6967 3.1348 -3.1522 C 0 0 0 0 0 0 -5.6272 2.7630 -2.3144 C 0 0 0 0 0 0 -8.9767 3.8668 -3.3906 O 0 0 0 0 0 0 5.1703 0.9174 -0.1620 H 0 0 0 0 0 0 4.8502 0.6984 1.5759 H 0 0 0 0 0 0 5.7120 -0.5370 0.6668 H 0 0 0 0 0 0 1.3802 -1.4855 -0.2278 H 0 0 0 0 0 0 -0.7705 -0.2851 -0.4595 H 0 0 0 0 0 0 1.2724 3.4567 0.3589 H 0 0 0 0 0 0 3.3820 2.2609 0.5836 H 0 0 0 0 0 0 -0.9745 4.1856 0.9250 H 0 0 0 0 0 0 -0.6728 4.3798 -0.8191 H 0 0 0 0 0 0 -2.4027 6.6562 0.5529 H 0 0 0 0 0 0 -3.5398 7.8095 2.4377 H 0 0 0 0 0 0 -5.2524 6.6036 3.7826 H 0 0 0 0 0 0 -5.8397 4.2521 3.2297 H 0 0 0 0 0 0 -7.1767 3.1169 0.7100 H 0 0 0 0 0 0 -9.0478 3.7737 -0.7619 H 0 0 0 0 0 0 -6.5558 3.1275 -4.2227 H 0 0 0 0 0 0 -4.6883 2.4699 -2.7615 H 0 0 0 0 0 0 -8.7736 3.8385 -4.3121 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC00868783 > 12_R_11_15_14_13 > 22_S_21_11_24_23 > 25.5994 > 8.74451e-05 > 1 > 11_R_10_22_12 > 12_R_11_15_14_13 > 22_S_21_11_24_23 > 11_R_10_22_12 > 12_R_11_15_14_13 > 22_S_21_11_24_23 > ZINC00868783-436 $$$$ ZINC00869052 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.1923 3.5726 10.8405 C 0 0 0 0 0 0 0.1795 2.9478 11.0435 C 0 0 0 0 0 0 0.9945 3.4558 12.0793 C 0 0 0 0 0 0 2.2807 2.9326 12.3034 C 0 0 0 0 0 0 2.7664 1.8954 11.4893 C 0 0 0 0 0 0 1.9612 1.3805 10.4563 C 0 0 0 0 0 0 0.6610 1.8874 10.2242 C 0 0 0 0 0 0 -0.1214 1.3077 9.1251 C 0 0 0 0 0 0 -1.4479 1.1687 9.0055 N 0 0 0 0 0 0 -1.6654 0.5595 7.7921 N 0 0 0 0 0 0 -0.4554 0.3633 7.2686 C 0 0 0 0 0 0 0.5546 0.8082 8.0543 O 0 0 0 0 0 0 -0.0044 -0.3719 5.7340 S 0 0 0 0 0 0 -1.6590 -0.8405 5.1001 C 0 0 2 0 0 0 -2.3564 -0.0418 5.3552 H 0 0 0 0 0 0 -2.1524 -2.1471 5.7479 C 0 0 0 0 0 0 -1.7288 -0.9357 3.5683 C 0 0 0 0 0 0 -2.8127 -1.1593 3.0344 O 0 0 0 0 0 0 -0.5738 -0.7555 2.9047 N 0 0 0 0 0 0 -0.2897 -0.7585 1.5107 C 0 0 0 0 0 0 -1.1901 -1.2538 0.5357 C 0 0 0 0 0 0 -0.8439 -1.2424 -0.8284 C 0 0 0 0 0 0 0.4057 -0.7427 -1.2349 C 0 0 0 0 0 0 1.3112 -0.2568 -0.2746 C 0 0 0 0 0 0 0.9725 -0.2638 1.0952 C 0 0 0 0 0 0 1.9759 0.2687 2.1052 C 0 0 0 0 0 0 -1.9772 2.8702 11.1233 H 0 0 0 0 0 0 -1.3172 4.4706 11.4459 H 0 0 0 0 0 0 -1.3404 3.8576 9.7984 H 0 0 0 0 0 0 0.6375 4.2572 12.7104 H 0 0 0 0 0 0 2.8953 3.3302 13.0985 H 0 0 0 0 0 0 3.7554 1.4937 11.6574 H 0 0 0 0 0 0 2.3480 0.5807 9.8413 H 0 0 0 0 0 0 -1.4773 -2.9754 5.5316 H 0 0 0 0 0 0 -2.2305 -2.0520 6.8306 H 0 0 0 0 0 0 -3.1415 -2.4230 5.3788 H 0 0 0 0 0 0 0.2062 -0.5473 3.5096 H 0 0 0 0 0 0 -2.1540 -1.6564 0.8065 H 0 0 0 0 0 0 -1.5407 -1.6209 -1.5620 H 0 0 0 0 0 0 0.6702 -0.7347 -2.2826 H 0 0 0 0 0 0 2.2695 0.1221 -0.5990 H 0 0 0 0 0 0 2.2727 -0.5175 2.8000 H 0 0 0 0 0 0 2.8770 0.6375 1.6145 H 0 0 0 0 0 0 1.5453 1.0942 2.6728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00869052 > 14_R_13_17_16_15 > 1.1841 > 0.000109228 > 1 > 14_R_13_17_16_15 > 14_R_13_17_16_15 > ZINC00869052-437 $$$$ ZINC00869165 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.6068 0.3228 -5.7414 C 0 0 0 0 0 0 -1.8315 1.1978 -5.9066 C 0 0 0 0 0 0 -2.4771 1.3088 -7.0913 C 0 0 0 0 0 0 -3.6561 2.1634 -7.2076 C 0 0 0 0 0 0 -4.3000 2.3225 -8.2406 O 0 0 0 0 0 0 -4.0089 2.7916 -6.0699 N 0 0 0 0 0 0 -4.8183 3.3889 -6.1120 H 0 0 0 0 0 0 -3.3240 2.6573 -4.8643 C 0 0 0 0 0 0 -2.2796 1.8947 -4.7783 N 0 0 0 0 0 0 -4.1038 3.6578 -3.5764 S 0 0 0 0 0 0 -3.0099 3.2737 -2.1748 C 0 0 0 0 0 0 -3.3886 3.9599 -0.8541 C 0 0 0 0 0 0 -4.4655 4.5571 -0.7825 O 0 0 0 0 0 0 -2.5181 3.8789 0.1877 N 0 0 0 0 0 0 -1.2864 3.1758 0.1000 C 0 0 0 0 0 0 -1.2635 1.7642 0.1508 C 0 0 0 0 0 0 -0.0398 1.0759 0.0459 C 0 0 0 0 0 0 1.1620 1.7947 -0.1015 C 0 0 0 0 0 0 1.1427 3.2024 -0.1380 C 0 0 0 0 0 0 -0.0819 3.8943 -0.0348 C 0 0 0 0 0 0 -0.1210 5.4069 -0.0566 C 0 0 0 0 0 0 -0.5276 6.0000 1.3007 C 0 0 0 0 0 0 -1.8080 5.4985 1.9791 C 0 0 0 0 0 0 -2.7261 4.5480 1.4337 C 0 0 0 0 0 0 -3.8879 4.2124 2.1716 C 0 0 0 0 0 0 -4.1498 4.7961 3.4228 C 0 0 0 0 0 0 -3.2463 5.7261 3.9597 C 0 0 0 0 0 0 -2.0890 6.0710 3.2402 C 0 0 0 0 0 0 -0.1632 0.4471 -4.7526 H 0 0 0 0 0 0 -0.8720 -0.7273 -5.8657 H 0 0 0 0 0 0 0.1482 0.5784 -6.4854 H 0 0 0 0 0 0 -2.1305 0.7696 -7.9604 H 0 0 0 0 0 0 -1.9957 3.5602 -2.4550 H 0 0 0 0 0 0 -3.0143 2.1944 -2.0243 H 0 0 0 0 0 0 -2.1806 1.2056 0.2732 H 0 0 0 0 0 0 -0.0218 -0.0039 0.0826 H 0 0 0 0 0 0 2.1010 1.2657 -0.1791 H 0 0 0 0 0 0 2.0718 3.7446 -0.2408 H 0 0 0 0 0 0 0.8527 5.8001 -0.3507 H 0 0 0 0 0 0 -0.8175 5.7345 -0.8293 H 0 0 0 0 0 0 0.2879 5.8174 2.0019 H 0 0 0 0 0 0 -0.6000 7.0837 1.2017 H 0 0 0 0 0 0 -4.5938 3.4965 1.7753 H 0 0 0 0 0 0 -5.0433 4.5295 3.9684 H 0 0 0 0 0 0 -3.4424 6.1787 4.9210 H 0 0 0 0 0 0 -1.4088 6.7944 3.6661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00869165 > 18.793 > 9.7118e-05 > 1 > ZINC00869165-438 $$$$ ZINC00869165 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.6722 0.4067 -5.2908 C 0 0 0 0 0 0 -1.8610 1.2791 -5.6296 C 0 0 0 0 0 0 -2.3640 1.3583 -6.9365 C 0 0 0 0 0 0 -3.4690 2.1982 -7.1229 C 0 0 0 0 0 0 -4.0180 2.3327 -8.3593 O 0 0 0 0 0 0 -4.0099 2.8827 -6.1119 N 0 0 0 0 0 0 -3.5878 1.8094 -9.0119 H 0 0 0 0 0 0 -3.4545 2.7299 -4.9206 C 0 0 0 0 0 0 -2.4097 1.9660 -4.6184 N 0 0 0 0 0 0 -4.2012 3.6564 -3.6018 S 0 0 0 0 0 0 -3.0883 3.2591 -2.2165 C 0 0 0 0 0 0 -3.4370 3.9342 -0.8840 C 0 0 0 0 0 0 -4.5168 4.5199 -0.7734 O 0 0 0 0 0 0 -2.5363 3.8526 0.1323 N 0 0 0 0 0 0 -1.3047 3.1534 0.0096 C 0 0 0 0 0 0 -1.2758 1.7417 0.0538 C 0 0 0 0 0 0 -0.0523 1.0579 -0.0799 C 0 0 0 0 0 0 1.1437 1.7814 -0.2507 C 0 0 0 0 0 0 1.1186 3.1892 -0.2830 C 0 0 0 0 0 0 -0.1060 3.8763 -0.1506 C 0 0 0 0 0 0 -0.1526 5.3888 -0.1686 C 0 0 0 0 0 0 -0.5271 5.9782 1.1996 C 0 0 0 0 0 0 -1.7831 5.4641 1.9134 C 0 0 0 0 0 0 -2.7120 4.5127 1.3883 C 0 0 0 0 0 0 -3.8501 4.1662 2.1573 C 0 0 0 0 0 0 -4.0780 4.7396 3.4199 C 0 0 0 0 0 0 -3.1634 5.6699 3.9372 C 0 0 0 0 0 0 -2.0295 6.0259 3.1865 C 0 0 0 0 0 0 -0.2235 0.7074 -4.3431 H 0 0 0 0 0 0 -0.9829 -0.6344 -5.2066 H 0 0 0 0 0 0 0.0914 0.4805 -6.0649 H 0 0 0 0 0 0 -1.9150 0.7980 -7.7424 H 0 0 0 0 0 0 -2.0789 3.5479 -2.5102 H 0 0 0 0 0 0 -3.0957 2.1796 -2.0700 H 0 0 0 0 0 0 -2.1892 1.1811 0.1939 H 0 0 0 0 0 0 -0.0307 -0.0218 -0.0453 H 0 0 0 0 0 0 2.0830 1.2563 -0.3482 H 0 0 0 0 0 0 2.0427 3.7360 -0.4041 H 0 0 0 0 0 0 0.8106 5.7878 -0.4883 H 0 0 0 0 0 0 -0.8714 5.7134 -0.9221 H 0 0 0 0 0 0 0.3093 5.8036 1.8777 H 0 0 0 0 0 0 -0.6134 7.0611 1.1028 H 0 0 0 0 0 0 -4.5644 3.4509 1.7749 H 0 0 0 0 0 0 -4.9547 4.4653 3.9884 H 0 0 0 0 0 0 -3.3339 6.1151 4.9066 H 0 0 0 0 0 0 -1.3410 6.7505 3.5968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 32 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00869165 > -77.6162 > 0.000136477 > 1 > ZINC00869165-439 $$$$ ZINC00870536 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.0997 0.4828 -3.8434 C 0 0 0 0 0 0 -0.6756 -0.0943 -3.8044 C 0 0 0 0 0 0 0.3502 0.9398 -3.7284 N 0 0 0 0 0 0 1.1885 1.3900 -4.6914 C 0 0 0 0 0 0 2.0394 2.3191 -4.2442 N 0 0 0 0 0 0 1.7466 2.4955 -2.9137 N 0 0 0 0 0 0 0.7483 1.6520 -2.6544 C 0 0 0 0 0 0 0.0038 1.4505 -1.0658 S 0 0 0 0 0 0 1.0275 2.6266 -0.1104 C 0 0 0 0 0 0 0.6693 2.7325 1.3724 C 0 0 0 0 0 0 1.3948 3.3901 2.1133 O 0 0 0 0 0 0 -0.4355 2.0780 1.7722 N 0 0 0 0 0 0 -1.0257 1.9791 3.0612 C 0 0 0 0 0 0 -1.9957 0.9703 3.2486 C 0 0 0 0 0 0 -2.6364 0.8168 4.4936 C 0 0 0 0 0 0 -2.3179 1.6753 5.5610 C 0 0 0 0 0 0 -1.3606 2.6897 5.3824 C 0 0 0 0 0 0 -0.7178 2.8461 4.1387 C 0 0 0 0 0 0 -2.9352 1.5270 6.7559 F 0 0 0 0 0 0 1.2200 0.9228 -6.0743 C 0 0 0 0 0 0 0.0639 0.9717 -6.8832 C 0 0 0 0 0 0 0.1081 0.5097 -8.2135 C 0 0 0 0 0 0 1.3099 0.0008 -8.7427 C 0 0 0 0 0 0 2.4688 -0.0410 -7.9436 C 0 0 0 0 0 0 2.4237 0.4212 -6.6134 C 0 0 0 0 0 0 -2.8371 -0.3165 -3.9229 H 0 0 0 0 0 0 -2.3278 1.0477 -2.9392 H 0 0 0 0 0 0 -2.2446 1.1489 -4.6932 H 0 0 0 0 0 0 -0.4956 -0.7146 -4.6828 H 0 0 0 0 0 0 -0.5629 -0.7546 -2.9437 H 0 0 0 0 0 0 2.0755 2.3340 -0.1873 H 0 0 0 0 0 0 0.9412 3.6206 -0.5507 H 0 0 0 0 0 0 -0.8715 1.5434 1.0347 H 0 0 0 0 0 0 -2.2543 0.3003 2.4419 H 0 0 0 0 0 0 -3.3740 0.0411 4.6352 H 0 0 0 0 0 0 -1.1213 3.3507 6.2020 H 0 0 0 0 0 0 0.0027 3.6436 4.0374 H 0 0 0 0 0 0 -0.8563 1.3747 -6.4890 H 0 0 0 0 0 0 -0.7781 0.5512 -8.8306 H 0 0 0 0 0 0 1.3455 -0.3504 -9.7643 H 0 0 0 0 0 0 3.3938 -0.4231 -8.3512 H 0 0 0 0 0 0 3.3151 0.3954 -6.0023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00870536 > 5.45857 > 0.000114336 > 1 > ZINC00870536-440 $$$$ ZINC00872909 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.1080 1.6813 0.9886 C 0 0 0 0 0 0 -0.7165 2.0921 0.5455 C 0 0 0 0 0 0 0.2557 1.3611 -0.0157 C 0 0 0 0 0 0 1.3529 2.2391 -0.3665 C 0 0 0 0 0 0 2.3939 1.9317 -0.9490 O 0 0 0 0 0 0 0.9749 3.4692 0.0527 N 0 0 0 0 0 0 -0.3041 3.3979 0.6238 N 0 0 0 0 0 0 -0.4228 4.1706 1.8578 C 0 0 0 0 0 0 1.6204 4.7063 -0.2416 C 0 0 0 0 0 0 0.8563 5.8276 -0.6391 C 0 0 0 0 0 0 1.4844 7.0582 -0.9130 C 0 0 0 0 0 0 2.8816 7.1792 -0.7896 C 0 0 0 0 0 0 3.6502 6.0684 -0.3927 C 0 0 0 0 0 0 3.0228 4.8375 -0.1184 C 0 0 0 0 0 0 0.2687 0.0016 -0.3324 N 0 0 0 0 0 0 0.1746 -1.0581 0.5073 C 0 0 0 0 0 0 0.0618 -0.9985 2.1747 S 0 0 0 0 0 0 0.2280 -2.1957 -0.2257 N 0 0 0 0 0 0 0.1882 -3.5450 0.3268 C 0 0 0 0 0 0 0.3723 -4.5818 -0.7629 C 0 0 0 0 0 0 -0.6334 -5.5395 -1.0085 C 0 0 0 0 0 0 -0.4646 -6.4959 -2.0288 C 0 0 0 0 0 0 0.7101 -6.4984 -2.8059 C 0 0 0 0 0 0 1.7172 -5.5447 -2.5619 C 0 0 0 0 0 0 1.5489 -4.5877 -1.5423 C 0 0 0 0 0 0 -2.5313 0.9614 0.2881 H 0 0 0 0 0 0 -2.0754 1.2201 1.9754 H 0 0 0 0 0 0 -2.7768 2.5408 1.0352 H 0 0 0 0 0 0 -0.6611 5.2115 1.6402 H 0 0 0 0 0 0 -1.2155 3.7771 2.4947 H 0 0 0 0 0 0 0.5041 4.1438 2.4330 H 0 0 0 0 0 0 -0.2157 5.7446 -0.7451 H 0 0 0 0 0 0 0.8939 7.9089 -1.2211 H 0 0 0 0 0 0 3.3644 8.1226 -1.0016 H 0 0 0 0 0 0 4.7228 6.1580 -0.2992 H 0 0 0 0 0 0 3.6254 3.9935 0.1863 H 0 0 0 0 0 0 0.5971 -0.1811 -1.2667 H 0 0 0 0 0 0 0.2749 -2.1379 -1.2302 H 0 0 0 0 0 0 0.9817 -3.6709 1.0655 H 0 0 0 0 0 0 -0.7606 -3.7040 0.8419 H 0 0 0 0 0 0 -1.5382 -5.5444 -0.4175 H 0 0 0 0 0 0 -1.2363 -7.2290 -2.2147 H 0 0 0 0 0 0 0.8398 -7.2338 -3.5869 H 0 0 0 0 0 0 2.6205 -5.5496 -3.1548 H 0 0 0 0 0 0 2.3285 -3.8628 -1.3548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00872909 > 22.7221 > 0.000120658 > 1 > ZINC00872909-441 $$$$ ZINC00873273 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.1517 6.0558 -9.2209 C 0 0 0 0 0 0 -5.9784 7.3623 -9.7191 C 0 0 0 0 0 0 -4.9467 8.1769 -9.2205 C 0 0 0 0 0 0 -4.0884 7.6826 -8.2227 C 0 0 0 0 0 0 -4.2616 6.3762 -7.7242 C 0 0 0 0 0 0 -5.2959 5.5453 -8.2170 C 0 0 0 0 0 0 -5.4818 4.1891 -7.7043 C 0 0 0 0 0 0 -6.3627 3.1893 -8.0117 C 0 0 0 0 0 0 -6.0414 2.0946 -7.1615 C 0 0 0 0 0 0 -4.9863 2.4995 -6.3921 C 0 0 0 0 0 0 -4.6371 3.7781 -6.7163 O 0 0 0 0 0 0 -4.2385 1.7888 -5.3408 C 0 0 0 0 0 0 -4.5469 0.6387 -5.0381 O 0 0 0 0 0 0 -3.2499 2.5033 -4.7781 N 0 0 0 0 0 0 -2.3389 2.1480 -3.7465 C 0 0 0 0 0 0 -1.5898 3.1897 -3.1619 C 0 0 0 0 0 0 -0.6573 2.9186 -2.1427 C 0 0 0 0 0 0 -0.4490 1.5980 -1.6875 C 0 0 0 0 0 0 -1.1951 0.5553 -2.2794 C 0 0 0 0 0 0 -2.1270 0.8223 -3.3003 C 0 0 0 0 0 0 0.4443 1.3349 -0.7054 N 0 0 0 0 0 0 1.7040 2.0578 -0.5167 C 0 0 0 0 0 0 1.8422 2.5637 0.9312 C 0 0 0 0 0 0 1.7335 1.4667 1.8327 O 0 0 0 0 0 0 0.4688 0.8210 1.7200 C 0 0 0 0 0 0 0.2709 0.2757 0.2912 C 0 0 0 0 0 0 -4.7801 9.4324 -9.6993 F 0 0 0 0 0 0 -6.9528 5.4516 -9.6215 H 0 0 0 0 0 0 -6.6357 7.7454 -10.4855 H 0 0 0 0 0 0 -3.2970 8.3112 -7.8426 H 0 0 0 0 0 0 -3.5872 6.0218 -6.9583 H 0 0 0 0 0 0 -7.1417 3.2408 -8.7570 H 0 0 0 0 0 0 -6.5155 1.1248 -7.1085 H 0 0 0 0 0 0 -3.1794 3.4454 -5.1296 H 0 0 0 0 0 0 -1.7273 4.2123 -3.4808 H 0 0 0 0 0 0 -0.1210 3.7441 -1.7010 H 0 0 0 0 0 0 -1.0474 -0.4690 -1.9727 H 0 0 0 0 0 0 -2.6578 -0.0141 -3.7285 H 0 0 0 0 0 0 2.5260 1.3757 -0.7383 H 0 0 0 0 0 0 1.8104 2.8860 -1.2163 H 0 0 0 0 0 0 1.0826 3.3145 1.1549 H 0 0 0 0 0 0 2.8124 3.0408 1.0708 H 0 0 0 0 0 0 -0.3296 1.5184 1.9792 H 0 0 0 0 0 0 0.4220 0.0053 2.4418 H 0 0 0 0 0 0 -0.7212 -0.1714 0.2239 H 0 0 0 0 0 0 0.9910 -0.5193 0.0932 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00873273 > 23.0981 > 9.43821e-05 > 1 > ZINC00873273-442 $$$$ ZINC00875068 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.9032 -3.6118 6.4665 C 0 0 0 0 0 0 -3.2778 -2.9395 5.1636 C 0 0 0 0 0 0 -4.3389 -3.2553 4.4185 C 0 0 0 0 0 0 -4.5994 -2.5326 3.1958 C 0 0 0 0 0 0 -3.7442 -1.5610 2.7355 C 0 0 0 0 0 0 -2.5453 -1.2505 3.6155 C 0 0 0 0 0 0 -1.6632 -0.4434 3.3244 O 0 0 0 0 0 0 -2.4107 -1.9506 4.7894 O 0 0 0 0 0 0 -4.0223 -0.7352 1.4859 C 0 0 0 0 0 0 -4.8532 -1.1552 0.6024 N 0 0 0 0 0 0 -5.1611 -0.4976 -0.6001 C 0 0 0 0 0 0 -6.5297 -0.3163 -0.8904 C 0 0 0 0 0 0 -6.9421 0.3029 -2.0856 C 0 0 0 0 0 0 -5.9833 0.7385 -3.0180 C 0 0 0 0 0 0 -4.6147 0.5486 -2.7528 C 0 0 0 0 0 0 -4.1976 -0.0646 -1.5551 C 0 0 0 0 0 0 -2.4622 -0.2845 -1.3005 S 0 0 0 0 0 0 -2.0934 0.4711 0.3129 C 0 0 2 0 0 0 -1.4047 -0.2277 0.7869 H 0 0 0 0 0 0 -3.3294 0.6121 1.2243 C 0 0 0 0 0 0 -1.3359 1.7813 0.1179 C 0 0 0 0 0 0 0.0119 1.8668 0.5343 C 0 0 0 0 0 0 0.7395 3.0611 0.3672 C 0 0 0 0 0 0 0.1248 4.1828 -0.2196 C 0 0 0 0 0 0 -1.2176 4.1069 -0.6366 C 0 0 0 0 0 0 -1.9477 2.9145 -0.4701 C 0 0 0 0 0 0 -3.2386 2.8770 -0.8759 F 0 0 0 0 0 0 -5.7431 -2.8641 2.5718 O 0 0 0 0 0 0 -2.0078 -3.1586 6.8936 H 0 0 0 0 0 0 -3.7119 -3.5170 7.1915 H 0 0 0 0 0 0 -2.7045 -4.6716 6.3049 H 0 0 0 0 0 0 -4.9961 -4.0486 4.7460 H 0 0 0 0 0 0 -7.2732 -0.6579 -0.1851 H 0 0 0 0 0 0 -7.9946 0.4383 -2.2874 H 0 0 0 0 0 0 -6.2948 1.2128 -3.9372 H 0 0 0 0 0 0 -3.8767 0.8781 -3.4689 H 0 0 0 0 0 0 -3.0632 1.0932 2.1623 H 0 0 0 0 0 0 -4.0444 1.3175 0.8032 H 0 0 0 0 0 0 0.4957 1.0131 0.9870 H 0 0 0 0 0 0 1.7699 3.1150 0.6889 H 0 0 0 0 0 0 0.6807 5.0998 -0.3502 H 0 0 0 0 0 0 -1.6953 4.9640 -1.0872 H 0 0 0 0 0 0 -6.1496 -3.5757 3.0398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 28 43 1 0 0 0 M END > ZINC00875068 > 18_R_17_21_20_19 > 59.9299 > 6.6494e-05 > 1 > 18_R_17_21_20_19 > 18_R_17_21_20_19 > ZINC00875068-443 $$$$ ZINC00876297 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.7288 2.2862 -9.9732 C 0 0 0 0 0 0 0.8271 2.2066 -8.4637 C 0 0 0 0 0 0 -0.3424 2.1227 -7.6809 C 0 0 0 0 0 0 -0.2494 2.0493 -6.2772 C 0 0 0 0 0 0 1.0134 2.0534 -5.6452 C 0 0 0 0 0 0 2.1809 2.1436 -6.4323 C 0 0 0 0 0 0 2.0894 2.2171 -7.8360 C 0 0 0 0 0 0 1.1241 1.9703 -4.1906 C 0 0 0 0 0 0 1.8954 2.8088 -3.4904 N 0 0 0 0 0 0 1.7476 2.4531 -2.1710 N 0 0 0 0 0 0 0.9079 1.4190 -2.1744 C 0 0 0 0 0 0 0.4950 1.0648 -3.4068 N 0 0 0 0 0 0 -0.3929 -0.0239 -3.7840 C 0 0 0 0 0 0 0.3615 0.5706 -0.7261 S 0 0 0 0 0 0 1.3882 1.4303 0.5190 C 0 0 0 0 0 0 1.2073 0.9332 1.9537 C 0 0 0 0 0 0 1.9886 1.3184 2.8191 O 0 0 0 0 0 0 0.1864 0.0853 2.1715 N 0 0 0 0 0 0 -0.2394 -0.5452 3.3718 C 0 0 0 0 0 0 -1.1295 -1.6339 3.2459 C 0 0 0 0 0 0 -1.6080 -2.3023 4.3898 C 0 0 0 0 0 0 -1.2060 -1.8836 5.6708 C 0 0 0 0 0 0 -0.3278 -0.7939 5.8080 C 0 0 0 0 0 0 0.1527 -0.1232 4.6662 C 0 0 0 0 0 0 -1.6674 -2.5262 6.7685 F 0 0 0 0 0 0 1.5576 2.8613 -10.3872 H 0 0 0 0 0 0 0.7549 1.2858 -10.4056 H 0 0 0 0 0 0 -0.1996 2.7693 -10.2792 H 0 0 0 0 0 0 -1.3145 2.1193 -8.1531 H 0 0 0 0 0 0 -1.1512 1.9985 -5.6854 H 0 0 0 0 0 0 3.1503 2.1587 -5.9541 H 0 0 0 0 0 0 2.9924 2.2850 -8.4258 H 0 0 0 0 0 0 -1.4289 0.3068 -3.7121 H 0 0 0 0 0 0 -0.1860 -0.3475 -4.8041 H 0 0 0 0 0 0 -0.2439 -0.8785 -3.1240 H 0 0 0 0 0 0 2.4401 1.3225 0.2512 H 0 0 0 0 0 0 1.1625 2.4971 0.4998 H 0 0 0 0 0 0 -0.3105 -0.1666 1.3292 H 0 0 0 0 0 0 -1.4501 -1.9715 2.2713 H 0 0 0 0 0 0 -2.2846 -3.1379 4.2900 H 0 0 0 0 0 0 -0.0245 -0.4712 6.7928 H 0 0 0 0 0 0 0.8158 0.7160 4.8127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00876297 > -5.52003 > 0.000119289 > 1 > ZINC00876297-444 $$$$ ZINC00877105 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 6.5650 0.7977 2.7446 C 0 0 0 0 0 0 5.3359 0.7115 1.8633 C 0 0 0 0 0 0 4.6910 -0.5129 1.6525 C 0 0 0 0 0 0 3.5478 -0.5852 0.8347 C 0 0 0 0 0 0 2.9747 0.5446 0.1794 C 0 0 0 0 0 0 3.6692 1.7712 0.4292 C 0 0 0 0 0 0 4.8155 1.8561 1.2467 C 0 0 0 0 0 0 3.2010 2.9676 -0.1616 C 0 0 0 0 0 0 2.0617 2.9791 -0.9944 C 0 0 0 0 0 0 1.4107 1.7402 -1.2105 C 0 0 0 0 0 0 1.8422 0.6007 -0.6582 N 0 0 0 0 0 0 1.0383 -0.4116 -1.0336 C 0 0 0 0 0 0 0.0926 0.1037 -1.8304 N 0 0 0 0 0 0 0.3262 1.4804 -1.9470 N 0 0 0 0 0 0 1.1111 -2.1313 -0.6234 S 0 0 0 0 0 0 -0.3423 -2.7322 -1.5564 C 0 0 0 0 0 0 -0.6070 -4.2339 -1.4367 C 0 0 0 0 0 0 -1.5663 -4.7169 -2.0319 O 0 0 0 0 0 0 0.2456 -4.9360 -0.6730 N 0 0 0 0 0 0 0.2858 -6.3196 -0.3567 C 0 0 0 0 0 0 -0.6377 -7.2852 -0.8277 C 0 0 0 0 0 0 -0.5031 -8.6360 -0.4496 C 0 0 0 0 0 0 0.5490 -9.0337 0.3976 C 0 0 0 0 0 0 1.4689 -8.0771 0.8678 C 0 0 0 0 0 0 1.3359 -6.7276 0.4911 C 0 0 0 0 0 0 2.2241 -5.8101 0.9463 F 0 0 0 0 0 0 1.5517 4.2556 -1.6323 C 0 0 0 0 0 0 6.2771 1.0253 3.7713 H 0 0 0 0 0 0 7.1138 -0.1446 2.7430 H 0 0 0 0 0 0 7.2403 1.5795 2.3955 H 0 0 0 0 0 0 5.0679 -1.4125 2.1183 H 0 0 0 0 0 0 3.1367 -1.5714 0.7434 H 0 0 0 0 0 0 5.3001 2.8094 1.4024 H 0 0 0 0 0 0 3.7228 3.8949 0.0251 H 0 0 0 0 0 0 -1.2328 -2.2031 -1.2148 H 0 0 0 0 0 0 -0.2149 -2.4941 -2.6131 H 0 0 0 0 0 0 0.9824 -4.3845 -0.2528 H 0 0 0 0 0 0 -1.4567 -7.0194 -1.4782 H 0 0 0 0 0 0 -1.2114 -9.3670 -0.8128 H 0 0 0 0 0 0 0.6501 -10.0701 0.6861 H 0 0 0 0 0 0 2.2784 -8.3738 1.5177 H 0 0 0 0 0 0 0.5277 4.4503 -1.3121 H 0 0 0 0 0 0 2.1665 5.1140 -1.3625 H 0 0 0 0 0 0 1.5538 4.1574 -2.7183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00877105 > 22.0539 > 9.02863e-05 > 1 > ZINC00877105-445 $$$$ ZINC00877285 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.9176 -1.3898 7.1203 C 0 0 0 0 0 0 0.4076 -0.2815 6.2214 C 0 0 0 0 0 0 0.1175 1.0065 6.7201 C 0 0 0 0 0 0 -0.3580 2.0337 5.8725 C 0 0 0 0 0 0 -0.6214 3.2884 6.4564 C 0 0 0 0 0 0 -1.0938 4.3507 5.6789 C 0 0 0 0 0 0 -1.3033 4.1497 4.3018 C 0 0 0 0 0 0 -1.0326 2.8857 3.7410 C 0 0 0 0 0 0 -0.5502 1.7658 4.4810 C 0 0 0 0 0 0 -0.2484 0.4662 4.0241 N 0 0 0 0 0 0 0.2009 -0.4966 4.8371 C 0 0 0 0 0 0 0.3962 -1.6095 4.1237 N 0 0 0 0 0 0 0.0434 -1.2970 2.8042 N 0 0 0 0 0 0 -0.3488 -0.0164 2.7712 C 0 0 0 0 0 0 -0.8809 0.7834 1.2855 S 0 0 0 0 0 0 -0.6949 -0.6017 0.1068 C 0 0 0 0 0 0 -1.0768 -0.2741 -1.3376 C 0 0 0 0 0 0 -0.9794 -1.1526 -2.1900 O 0 0 0 0 0 0 -1.5011 0.9767 -1.5804 N 0 0 0 0 0 0 -1.9240 1.5955 -2.7866 C 0 0 0 0 0 0 -1.9788 0.9555 -4.0493 C 0 0 0 0 0 0 -2.4157 1.6669 -5.1846 C 0 0 0 0 0 0 -2.7999 3.0168 -5.0710 C 0 0 0 0 0 0 -2.7468 3.6565 -3.8179 C 0 0 0 0 0 0 -2.3108 2.9474 -2.6831 C 0 0 0 0 0 0 -2.2615 3.5678 -1.4790 F 0 0 0 0 0 0 -1.7648 5.1220 3.4416 O 0 0 0 0 0 0 -2.0492 6.4097 3.9690 C 0 0 0 0 0 0 0.2301 -2.2359 7.0975 H 0 0 0 0 0 0 1.8913 -1.7356 6.7718 H 0 0 0 0 0 0 1.0196 -1.0562 8.1529 H 0 0 0 0 0 0 0.2636 1.2059 7.7717 H 0 0 0 0 0 0 -0.4609 3.4436 7.5135 H 0 0 0 0 0 0 -1.2854 5.2988 6.1579 H 0 0 0 0 0 0 -1.2230 2.8319 2.6873 H 0 0 0 0 0 0 -1.3095 -1.4399 0.4373 H 0 0 0 0 0 0 0.3410 -0.9428 0.1136 H 0 0 0 0 0 0 -1.5226 1.5781 -0.7667 H 0 0 0 0 0 0 -1.6929 -0.0771 -4.1769 H 0 0 0 0 0 0 -2.4549 1.1720 -6.1446 H 0 0 0 0 0 0 -3.1346 3.5603 -5.9429 H 0 0 0 0 0 0 -3.0396 4.6913 -3.7217 H 0 0 0 0 0 0 -2.8340 6.3666 4.7253 H 0 0 0 0 0 0 -1.1582 6.8713 4.3968 H 0 0 0 0 0 0 -2.4016 7.0570 3.1659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00877285 > 24.1792 > 0.000121663 > 1 > ZINC00877285-446 $$$$ ZINC00877417 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.4457 -3.8415 -0.9516 C 0 0 0 0 0 0 0.2137 -2.3942 -0.5537 C 0 0 0 0 0 0 1.3294 -1.5403 -0.3773 C 0 0 0 0 0 0 1.0944 -0.2040 -0.0166 C 0 0 0 0 0 0 -0.1777 0.2808 0.1686 C 0 0 0 0 0 0 -1.3067 -0.5366 0.0028 C 0 0 0 0 0 0 -1.1059 -1.8883 -0.3789 C 0 0 0 0 0 0 -2.2113 -2.7751 -0.4992 N 0 0 0 0 0 0 -3.2808 -2.6793 -1.3378 C 0 0 0 0 0 0 -3.4434 -1.5106 -2.5295 S 0 0 0 0 0 0 -4.1325 -3.6972 -1.0319 N 0 0 0 0 0 0 -5.3115 -4.0854 -1.5603 C 0 0 0 0 0 0 -5.9056 -3.5841 -2.5130 O 0 0 0 0 0 0 -5.8931 -5.2548 -0.8704 C 0 0 0 0 0 0 -7.0581 -5.9351 -1.0989 C 0 0 0 0 0 0 -7.1192 -6.9790 -0.1336 C 0 0 0 0 0 0 -5.9849 -6.8633 0.6183 C 0 0 0 0 0 0 -5.2252 -5.8189 0.1837 O 0 0 0 0 0 0 -0.1555 1.5627 0.5178 N 0 0 0 0 0 0 1.1995 1.8133 0.5179 N 0 0 0 0 0 0 2.0037 0.7399 0.1988 N 0 0 0 0 0 0 1.7341 3.0952 0.8327 C 0 0 0 0 0 0 3.1309 3.3148 0.8310 C 0 0 0 0 0 0 3.6622 4.5823 1.1428 C 0 0 0 0 0 0 2.8021 5.6609 1.4639 C 0 0 0 0 0 0 1.4113 5.4410 1.4648 C 0 0 0 0 0 0 0.8793 4.1746 1.1531 C 0 0 0 0 0 0 3.2328 6.9300 1.7807 O 0 0 0 0 0 0 4.6297 7.1854 1.7737 C 0 0 0 0 0 0 0.1269 -4.5141 -0.1556 H 0 0 0 0 0 0 -0.1137 -4.0803 -1.8571 H 0 0 0 0 0 0 1.4999 -4.0337 -1.1535 H 0 0 0 0 0 0 2.3403 -1.8943 -0.5143 H 0 0 0 0 0 0 -2.2971 -0.1341 0.1572 H 0 0 0 0 0 0 -2.1223 -3.6154 0.0467 H 0 0 0 0 0 0 -3.8834 -4.2886 -0.2583 H 0 0 0 0 0 0 -7.7742 -5.6980 -1.8736 H 0 0 0 0 0 0 -7.8959 -7.7200 -0.0061 H 0 0 0 0 0 0 -5.5849 -7.4143 1.4583 H 0 0 0 0 0 0 3.8072 2.5083 0.5887 H 0 0 0 0 0 0 4.7347 4.6994 1.1276 H 0 0 0 0 0 0 0.7445 6.2557 1.7069 H 0 0 0 0 0 0 -0.1923 4.0388 1.1608 H 0 0 0 0 0 0 5.0608 7.0175 0.7859 H 0 0 0 0 0 0 4.8058 8.2283 2.0367 H 0 0 0 0 0 0 5.1514 6.5683 2.5065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 21 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 19 2 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00877417 > 30.9566 > 5.14254e-05 > 1 > ZINC00877417-447 $$$$ ZINC00877630 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.5435 5.1617 0.7758 C 0 0 0 0 0 0 2.3487 4.0441 -0.0784 O 0 0 0 0 0 0 1.1531 3.3649 0.0009 C 0 0 0 0 0 0 0.9952 2.2573 -0.8584 C 0 0 0 0 0 0 -0.1919 1.4994 -0.8524 C 0 0 0 0 0 0 -1.2341 1.8620 0.0256 C 0 0 0 0 0 0 -1.0964 2.9610 0.8973 C 0 0 0 0 0 0 0.0962 3.7113 0.8821 C 0 0 0 0 0 0 -2.4896 1.0829 0.0452 C 0 0 0 0 0 0 -2.3437 -0.2019 0.0529 N 0 0 0 0 0 0 -3.3702 -1.0469 0.1662 N 0 0 0 0 0 0 -4.2982 -0.9973 1.2069 C 0 0 0 0 0 0 -4.9846 0.0593 1.5063 N 0 0 0 0 0 0 -4.9545 1.2297 0.7352 C 0 0 0 0 0 0 -3.8193 1.7396 0.0383 C 0 0 0 0 0 0 -3.9551 2.9353 -0.7071 C 0 0 0 0 0 0 -5.1734 3.6337 -0.7465 C 0 0 0 0 0 0 -6.2818 3.1448 -0.0386 C 0 0 0 0 0 0 -6.1667 1.9524 0.6965 C 0 0 0 0 0 0 -5.3036 5.0923 -1.6574 Cl 0 0 0 0 0 0 -4.5028 -2.2158 2.0411 C 0 0 0 0 0 0 -4.5666 -3.4996 1.4635 C 0 0 0 0 0 0 -4.7586 -4.6154 2.2977 C 0 0 0 0 0 0 -4.8862 -4.4048 3.6814 C 0 0 0 0 0 0 -4.8330 -3.1846 4.2464 N 0 0 0 0 0 0 -4.6511 -2.1152 3.4417 C 0 0 0 0 0 0 1.8085 5.9442 0.5827 H 0 0 0 0 0 0 2.4980 4.8729 1.8268 H 0 0 0 0 0 0 3.5310 5.5856 0.5937 H 0 0 0 0 0 0 1.7977 1.9877 -1.5292 H 0 0 0 0 0 0 -0.2966 0.6542 -1.5173 H 0 0 0 0 0 0 -1.8928 3.2293 1.5769 H 0 0 0 0 0 0 0.1757 4.5478 1.5590 H 0 0 0 0 0 0 -3.1477 -1.9795 -0.1446 H 0 0 0 0 0 0 -3.1168 3.3335 -1.2597 H 0 0 0 0 0 0 -7.2191 3.6808 -0.0615 H 0 0 0 0 0 0 -7.0269 1.5815 1.2352 H 0 0 0 0 0 0 -4.4772 -3.6353 0.3958 H 0 0 0 0 0 0 -4.8136 -5.6138 1.8899 H 0 0 0 0 0 0 -5.0359 -5.2385 4.3515 H 0 0 0 0 0 0 -4.6115 -1.1567 3.9390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 M END > ZINC00877630 > 21.6034 > 8.16002e-05 > 1 > ZINC00877630-448 $$$$ ZINC00877783 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.4606 5.3783 -0.3623 C 0 0 0 0 0 0 2.3798 3.9676 0.0102 N 0 0 0 0 0 0 3.6580 3.3768 0.4002 C 0 0 0 0 0 0 1.2169 3.2654 -0.0069 C 0 0 0 0 0 0 0.0794 3.7634 -0.6903 C 0 0 0 0 0 0 -1.1298 3.0413 -0.7105 C 0 0 0 0 0 0 -1.2078 1.8075 -0.0361 C 0 0 0 0 0 0 -0.0903 1.2862 0.6463 C 0 0 0 0 0 0 1.1135 2.0178 0.6578 C 0 0 0 0 0 0 -2.4796 1.0552 -0.0568 C 0 0 0 0 0 0 -2.3669 -0.2064 -0.3161 N 0 0 0 0 0 0 -3.4165 -1.0185 -0.4670 N 0 0 0 0 0 0 -4.4798 -0.7785 -1.3324 C 0 0 0 0 0 0 -5.1651 0.3203 -1.3645 N 0 0 0 0 0 0 -5.0042 1.3421 -0.4188 C 0 0 0 0 0 0 -3.7816 1.7105 0.2175 C 0 0 0 0 0 0 -3.7963 2.7600 1.1678 C 0 0 0 0 0 0 -4.9795 3.4541 1.4682 C 0 0 0 0 0 0 -6.1748 3.1092 0.8210 C 0 0 0 0 0 0 -6.1809 2.0615 -0.1158 C 0 0 0 0 0 0 -4.9651 4.4572 2.3764 F 0 0 0 0 0 0 -4.8262 -1.8636 -2.2939 C 0 0 0 0 0 0 -5.2150 -1.5633 -3.6124 C 0 0 0 0 0 0 -5.5175 -2.6226 -4.4805 C 0 0 0 0 0 0 -5.4519 -3.9159 -4.1108 N 0 0 0 0 0 0 -5.0854 -4.1997 -2.8476 C 0 0 0 0 0 0 -4.7569 -3.2156 -1.9003 C 0 0 0 0 0 0 1.6258 5.9399 0.0593 H 0 0 0 0 0 0 3.3751 5.8465 0.0039 H 0 0 0 0 0 0 2.4375 5.4884 -1.4472 H 0 0 0 0 0 0 3.7751 2.3831 -0.0345 H 0 0 0 0 0 0 4.5053 3.9736 0.0604 H 0 0 0 0 0 0 3.7223 3.2885 1.4854 H 0 0 0 0 0 0 0.1180 4.7016 -1.2218 H 0 0 0 0 0 0 -1.9823 3.4349 -1.2452 H 0 0 0 0 0 0 -0.1499 0.3388 1.1620 H 0 0 0 0 0 0 1.9518 1.6050 1.1970 H 0 0 0 0 0 0 -3.1783 -1.9990 -0.4547 H 0 0 0 0 0 0 -2.8914 3.0502 1.6810 H 0 0 0 0 0 0 -7.0845 3.6452 1.0470 H 0 0 0 0 0 0 -7.1085 1.7997 -0.6043 H 0 0 0 0 0 0 -5.2802 -0.5393 -3.9514 H 0 0 0 0 0 0 -5.8182 -2.4279 -5.4994 H 0 0 0 0 0 0 -5.0546 -5.2461 -2.5818 H 0 0 0 0 0 0 -4.4934 -3.5106 -0.8965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00877783 > -3.67411 > 8.16878e-05 > 1 > ZINC00877783-449 $$$$ ZINC00877785 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.5721 3.4456 -0.6498 C 0 0 0 0 0 0 2.3787 3.9744 0.0067 N 0 0 0 0 0 0 2.4881 5.3739 0.4123 C 0 0 0 0 0 0 1.2644 3.2282 0.2245 C 0 0 0 0 0 0 1.0704 1.9995 -0.4551 C 0 0 0 0 0 0 -0.0840 1.2226 -0.2359 C 0 0 0 0 0 0 -1.0604 1.6787 0.6723 C 0 0 0 0 0 0 -0.8888 2.8923 1.3659 C 0 0 0 0 0 0 0.2695 3.6602 1.1369 C 0 0 0 0 0 0 -2.2793 0.8786 0.9132 C 0 0 0 0 0 0 -2.0848 -0.3887 1.0817 N 0 0 0 0 0 0 -3.0644 -1.2355 1.4036 N 0 0 0 0 0 0 -3.8981 -1.0654 2.5093 C 0 0 0 0 0 0 -4.5953 0.0045 2.7242 N 0 0 0 0 0 0 -4.6780 1.0565 1.8012 C 0 0 0 0 0 0 -3.6286 1.4939 0.9398 C 0 0 0 0 0 0 -3.8754 2.5701 0.0539 C 0 0 0 0 0 0 -5.1185 3.2231 0.0316 C 0 0 0 0 0 0 -6.1408 2.8092 0.8982 C 0 0 0 0 0 0 -5.9161 1.7347 1.7760 C 0 0 0 0 0 0 -5.3280 4.2528 -0.8212 F 0 0 0 0 0 0 -3.9817 -2.1609 3.5171 C 0 0 0 0 0 0 -4.0480 -3.5137 3.1281 C 0 0 0 0 0 0 -4.1231 -4.5071 4.1207 C 0 0 0 0 0 0 -4.1352 -4.1094 5.4686 C 0 0 0 0 0 0 -4.0781 -2.8216 5.8548 N 0 0 0 0 0 0 -4.0088 -1.8702 4.8986 C 0 0 0 0 0 0 3.4230 3.3944 -1.7290 H 0 0 0 0 0 0 4.4510 4.0632 -0.4605 H 0 0 0 0 0 0 3.8038 2.4438 -0.2854 H 0 0 0 0 0 0 1.5697 5.9172 0.1854 H 0 0 0 0 0 0 2.6761 5.4469 1.4843 H 0 0 0 0 0 0 3.2977 5.8884 -0.1069 H 0 0 0 0 0 0 1.7981 1.6364 -1.1640 H 0 0 0 0 0 0 -0.2149 0.2907 -0.7663 H 0 0 0 0 0 0 -1.6306 3.2354 2.0728 H 0 0 0 0 0 0 0.3832 4.5815 1.6869 H 0 0 0 0 0 0 -2.8349 -2.1964 1.2038 H 0 0 0 0 0 0 -3.1067 2.9118 -0.6233 H 0 0 0 0 0 0 -7.0953 3.3138 0.8860 H 0 0 0 0 0 0 -6.7109 1.4205 2.4371 H 0 0 0 0 0 0 -4.0488 -3.7942 2.0852 H 0 0 0 0 0 0 -4.1765 -5.5536 3.8596 H 0 0 0 0 0 0 -4.1934 -4.8454 6.2570 H 0 0 0 0 0 0 -3.9614 -0.8512 5.2549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 M END > ZINC00877785 > 18.6519 > 7.24165e-05 > 1 > ZINC00877785-450 $$$$ ZINC00877873 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 11.0389 1.2351 0.5623 C 0 0 0 0 0 0 9.6101 1.7735 0.6517 C 0 0 0 0 0 0 8.7387 0.8289 0.0473 O 0 0 0 0 0 0 7.3903 1.1100 0.0151 C 0 0 0 0 0 0 6.8058 2.2820 0.5431 C 0 0 0 0 0 0 5.4154 2.4708 0.4659 C 0 0 0 0 0 0 4.5727 1.5093 -0.1295 C 0 0 0 0 0 0 5.1544 0.3358 -0.6928 C 0 0 0 0 0 0 6.5552 0.1558 -0.5926 C 0 0 0 0 0 0 4.3721 -0.7242 -1.3791 C 0 0 0 0 0 0 3.1853 -1.0736 -0.9975 N 0 0 0 0 0 0 2.5174 -0.4308 -0.0354 N 0 0 0 0 0 0 2.2749 0.9399 -0.0489 C 0 0 0 0 0 0 3.2080 1.8344 -0.1279 N 0 0 0 0 0 0 0.8597 1.3958 0.0793 C 0 0 0 0 0 0 -0.1733 0.6878 -0.5761 C 0 0 0 0 0 0 -1.5115 1.1125 -0.4507 C 0 0 0 0 0 0 -1.8235 2.2436 0.3270 C 0 0 0 0 0 0 -0.7982 2.9544 0.9784 C 0 0 0 0 0 0 0.5412 2.5336 0.8547 C 0 0 0 0 0 0 -3.1092 2.6477 0.4470 F 0 0 0 0 0 0 4.9091 -1.4696 -2.5399 C 0 0 0 0 0 0 5.5966 -0.7796 -3.5555 C 0 0 0 0 0 0 6.0797 -1.5277 -4.6410 C 0 0 0 0 0 0 5.9139 -2.8607 -4.7505 N 0 0 0 0 0 0 5.2474 -3.5078 -3.7740 C 0 0 0 0 0 0 4.7219 -2.8619 -2.6437 C 0 0 0 0 0 0 11.7473 1.9288 1.0150 H 0 0 0 0 0 0 11.1280 0.2791 1.0785 H 0 0 0 0 0 0 11.3339 1.0836 -0.4763 H 0 0 0 0 0 0 9.5471 2.7337 0.1372 H 0 0 0 0 0 0 9.3403 1.9262 1.6979 H 0 0 0 0 0 0 7.3978 3.0505 1.0155 H 0 0 0 0 0 0 4.9858 3.3716 0.8798 H 0 0 0 0 0 0 7.0171 -0.7348 -0.9934 H 0 0 0 0 0 0 1.7570 -0.9575 0.3695 H 0 0 0 0 0 0 0.0547 -0.1709 -1.1917 H 0 0 0 0 0 0 -2.3027 0.5773 -0.9547 H 0 0 0 0 0 0 -1.0426 3.8238 1.5706 H 0 0 0 0 0 0 1.3237 3.0859 1.3558 H 0 0 0 0 0 0 5.7486 0.2895 -3.5139 H 0 0 0 0 0 0 6.6138 -1.0429 -5.4449 H 0 0 0 0 0 0 5.1309 -4.5743 -3.8981 H 0 0 0 0 0 0 4.1937 -3.4213 -1.8855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00877873 > 12.275 > 9.45218e-05 > 1 > ZINC00877873-451 $$$$ ZINC00877895 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.2262 5.6914 -4.4538 C 0 0 0 0 0 0 -3.0025 6.0620 -3.1021 O 0 0 0 0 0 0 -1.9807 5.4465 -2.4090 C 0 0 0 0 0 0 -1.1367 4.4568 -2.9764 C 0 0 0 0 0 0 -0.1122 3.8657 -2.2150 C 0 0 0 0 0 0 0.0658 4.2651 -0.8776 C 0 0 0 0 0 0 -0.7579 5.2503 -0.2960 C 0 0 0 0 0 0 -1.7897 5.8465 -1.0636 C 0 0 0 0 0 0 -2.6424 6.8136 -0.5719 O 0 0 0 0 0 0 -2.4646 7.2589 0.7640 C 0 0 0 0 0 0 1.1412 3.6394 -0.0811 C 0 0 0 0 0 0 1.8798 4.4639 0.5866 N 0 0 0 0 0 0 2.9534 4.0835 1.2842 N 0 0 0 0 0 0 3.9991 3.3233 0.7687 C 0 0 0 0 0 0 3.8491 2.1984 0.1442 N 0 0 0 0 0 0 2.6144 1.5421 0.0494 C 0 0 0 0 0 0 1.3370 2.1696 -0.0487 C 0 0 0 0 0 0 0.1806 1.3558 -0.1204 C 0 0 0 0 0 0 0.2753 -0.0453 -0.1244 C 0 0 0 0 0 0 1.5336 -0.6603 -0.0559 C 0 0 0 0 0 0 2.6912 0.1323 0.0284 C 0 0 0 0 0 0 -0.8454 -0.8000 -0.1999 F 0 0 0 0 0 0 5.3768 3.8665 0.9390 C 0 0 0 0 0 0 6.3350 3.7385 -0.0832 C 0 0 0 0 0 0 7.6126 4.2793 0.1232 C 0 0 0 0 0 0 7.9649 4.9176 1.2553 N 0 0 0 0 0 0 7.0482 5.0333 2.2334 C 0 0 0 0 0 0 5.7400 4.5325 2.1273 C 0 0 0 0 0 0 -2.3560 5.9058 -5.0755 H 0 0 0 0 0 0 -3.4840 4.6351 -4.5405 H 0 0 0 0 0 0 -4.0627 6.2674 -4.8493 H 0 0 0 0 0 0 -1.2539 4.1337 -3.9988 H 0 0 0 0 0 0 0.5284 3.1171 -2.6599 H 0 0 0 0 0 0 -0.5870 5.5300 0.7320 H 0 0 0 0 0 0 -2.6084 6.4465 1.4776 H 0 0 0 0 0 0 -1.4778 7.7003 0.9096 H 0 0 0 0 0 0 -3.2048 8.0272 0.9871 H 0 0 0 0 0 0 3.3019 4.7900 1.9151 H 0 0 0 0 0 0 -0.8024 1.7996 -0.1762 H 0 0 0 0 0 0 1.6086 -1.7375 -0.0639 H 0 0 0 0 0 0 3.6555 -0.3518 0.0868 H 0 0 0 0 0 0 6.0947 3.2343 -1.0084 H 0 0 0 0 0 0 8.3718 4.1998 -0.6409 H 0 0 0 0 0 0 7.3683 5.5405 3.1317 H 0 0 0 0 0 0 5.0610 4.6387 2.9591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00877895 > 2.37444 > 9.26119e-05 > 1 > ZINC00877895-452 $$$$ ZINC00877896 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.2262 5.6895 -4.4544 C 0 0 0 0 0 0 -3.0023 6.0605 -3.1028 O 0 0 0 0 0 0 -1.9801 5.4456 -2.4099 C 0 0 0 0 0 0 -1.1354 4.4566 -2.9776 C 0 0 0 0 0 0 -0.1105 3.8659 -2.2163 C 0 0 0 0 0 0 0.0672 4.2651 -0.8787 C 0 0 0 0 0 0 -0.7571 5.2497 -0.2969 C 0 0 0 0 0 0 -1.7893 5.8453 -1.0645 C 0 0 0 0 0 0 -2.6426 6.8118 -0.5725 O 0 0 0 0 0 0 -2.4650 7.2570 0.7635 C 0 0 0 0 0 0 1.1420 3.6388 -0.0821 C 0 0 0 0 0 0 1.8800 4.4626 0.5873 N 0 0 0 0 0 0 2.9529 4.0812 1.2856 N 0 0 0 0 0 0 3.9989 3.3211 0.7707 C 0 0 0 0 0 0 3.8493 2.1969 0.1447 N 0 0 0 0 0 0 2.6146 1.5411 0.0473 C 0 0 0 0 0 0 1.3376 2.1690 -0.0512 C 0 0 0 0 0 0 0.1810 1.3558 -0.1255 C 0 0 0 0 0 0 0.2750 -0.0458 -0.1325 C 0 0 0 0 0 0 1.5337 -0.6611 -0.0635 C 0 0 0 0 0 0 2.6910 0.1314 0.0239 C 0 0 0 0 0 0 -1.1534 -1.0066 -0.2330 Cl 0 0 0 0 0 0 5.3765 3.8635 0.9434 C 0 0 0 0 0 0 6.3361 3.7363 -0.0777 C 0 0 0 0 0 0 7.6136 4.2763 0.1311 C 0 0 0 0 0 0 7.9647 4.9133 1.2644 N 0 0 0 0 0 0 7.0467 5.0282 2.2414 C 0 0 0 0 0 0 5.7384 4.5280 2.1330 C 0 0 0 0 0 0 -3.4833 4.6330 -4.5409 H 0 0 0 0 0 0 -4.0632 6.2649 -4.8497 H 0 0 0 0 0 0 -2.3564 5.9044 -5.0765 H 0 0 0 0 0 0 -1.2524 4.1335 -4.0000 H 0 0 0 0 0 0 0.5304 3.1177 -2.6612 H 0 0 0 0 0 0 -0.5866 5.5291 0.7312 H 0 0 0 0 0 0 -3.2056 8.0249 0.9867 H 0 0 0 0 0 0 -2.6083 6.4445 1.4769 H 0 0 0 0 0 0 -1.4785 7.6990 0.9091 H 0 0 0 0 0 0 3.3008 4.7870 1.9176 H 0 0 0 0 0 0 -0.8007 1.8030 -0.1815 H 0 0 0 0 0 0 1.6118 -1.7383 -0.0734 H 0 0 0 0 0 0 3.6553 -0.3527 0.0826 H 0 0 0 0 0 0 6.0969 3.2333 -1.0037 H 0 0 0 0 0 0 8.3738 4.1975 -0.6321 H 0 0 0 0 0 0 7.3658 5.5341 3.1407 H 0 0 0 0 0 0 5.0584 4.6335 2.9640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00877896 > 3.28417 > 5.96324e-05 > 1 > ZINC00877896-453 $$$$ ZINC00877898 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.1522 5.9348 -4.3361 C 0 0 0 0 0 0 -2.9638 6.1992 -2.9544 O 0 0 0 0 0 0 -1.9529 5.5387 -2.2875 C 0 0 0 0 0 0 -1.0823 4.6082 -2.9121 C 0 0 0 0 0 0 -0.0704 3.9665 -2.1752 C 0 0 0 0 0 0 0.0683 4.2554 -0.8051 C 0 0 0 0 0 0 -0.7824 5.1803 -0.1661 C 0 0 0 0 0 0 -1.8017 5.8273 -0.9090 C 0 0 0 0 0 0 -2.6787 6.7415 -0.3618 O 0 0 0 0 0 0 -2.5506 7.0647 1.0143 C 0 0 0 0 0 0 1.1310 3.5769 -0.0356 C 0 0 0 0 0 0 1.8337 4.3437 0.7334 N 0 0 0 0 0 0 2.8918 3.8968 1.4110 N 0 0 0 0 0 0 3.9743 3.2611 0.8055 C 0 0 0 0 0 0 3.8633 2.1774 0.1058 N 0 0 0 0 0 0 2.6448 1.5023 -0.0586 C 0 0 0 0 0 0 1.3562 2.1122 -0.1311 C 0 0 0 0 0 0 0.2184 1.2865 -0.2964 C 0 0 0 0 0 0 0.3418 -0.1079 -0.4152 C 0 0 0 0 0 0 1.6115 -0.7031 -0.3691 C 0 0 0 0 0 0 2.7508 0.1010 -0.1941 C 0 0 0 0 0 0 -1.0642 -1.0843 -0.6235 Cl 0 0 0 0 0 0 5.3321 3.8429 0.9921 C 0 0 0 0 0 0 5.5329 5.2369 0.9435 C 0 0 0 0 0 0 6.8320 5.7442 1.1266 C 0 0 0 0 0 0 7.8836 4.8367 1.3410 C 0 0 0 0 0 0 7.7063 3.5028 1.3821 N 0 0 0 0 0 0 6.4590 3.0186 1.1998 C 0 0 0 0 0 0 -3.9866 6.5315 -4.7045 H 0 0 0 0 0 0 -2.2708 6.2072 -4.9182 H 0 0 0 0 0 0 -3.3946 4.8860 -4.5123 H 0 0 0 0 0 0 -1.1689 4.3698 -3.9606 H 0 0 0 0 0 0 0.5909 3.2642 -2.6631 H 0 0 0 0 0 0 -0.6416 5.3753 0.8857 H 0 0 0 0 0 0 -2.7047 6.1888 1.6458 H 0 0 0 0 0 0 -1.5757 7.5029 1.2321 H 0 0 0 0 0 0 -3.3090 7.8003 1.2817 H 0 0 0 0 0 0 3.1354 4.4550 2.2163 H 0 0 0 0 0 0 -0.7708 1.7187 -0.3353 H 0 0 0 0 0 0 1.7118 -1.7742 -0.4651 H 0 0 0 0 0 0 3.7240 -0.3672 -0.1574 H 0 0 0 0 0 0 4.7074 5.9111 0.7647 H 0 0 0 0 0 0 7.0237 6.8065 1.0950 H 0 0 0 0 0 0 8.8936 5.1917 1.4836 H 0 0 0 0 0 0 6.3629 1.9431 1.2402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC00877898 > 24.1943 > 9.12753e-05 > 1 > ZINC00877898-454 $$$$ ZINC00877936 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.7236 4.3900 0.3720 C 0 0 0 0 0 0 3.5865 3.3862 0.5693 C 0 0 0 0 0 0 2.4344 3.8799 -0.0983 O 0 0 0 0 0 0 1.2797 3.1300 -0.0545 C 0 0 0 0 0 0 0.1597 3.6529 -0.7343 C 0 0 0 0 0 0 -1.0673 2.9617 -0.7480 C 0 0 0 0 0 0 -1.1709 1.7324 -0.0671 C 0 0 0 0 0 0 -0.0633 1.1869 0.6150 C 0 0 0 0 0 0 1.1591 1.8879 0.6210 C 0 0 0 0 0 0 -2.4600 1.0097 -0.0807 C 0 0 0 0 0 0 -2.3773 -0.2554 -0.3343 N 0 0 0 0 0 0 -3.4458 -1.0437 -0.4787 N 0 0 0 0 0 0 -4.5058 -0.7830 -1.3421 C 0 0 0 0 0 0 -5.1659 0.3310 -1.3768 N 0 0 0 0 0 0 -4.9786 1.3529 -0.4361 C 0 0 0 0 0 0 -3.7457 1.6961 0.1945 C 0 0 0 0 0 0 -3.7334 2.7497 1.1403 C 0 0 0 0 0 0 -4.8995 3.4716 1.4418 C 0 0 0 0 0 0 -6.1045 3.1512 0.8000 C 0 0 0 0 0 0 -6.1376 2.1001 -0.1324 C 0 0 0 0 0 0 -4.8594 4.4774 2.3462 F 0 0 0 0 0 0 -4.8799 -1.8639 -2.2980 C 0 0 0 0 0 0 -5.2650 -1.5604 -3.6167 C 0 0 0 0 0 0 -5.5942 -2.6161 -4.4795 C 0 0 0 0 0 0 -5.5574 -3.9089 -4.1044 N 0 0 0 0 0 0 -5.1945 -4.1957 -2.8408 C 0 0 0 0 0 0 -4.8408 -3.2155 -1.8987 C 0 0 0 0 0 0 4.9477 4.5215 -0.6868 H 0 0 0 0 0 0 4.4582 5.3648 0.7816 H 0 0 0 0 0 0 5.6334 4.0532 0.8688 H 0 0 0 0 0 0 3.3864 3.2639 1.6350 H 0 0 0 0 0 0 3.8778 2.4173 0.1609 H 0 0 0 0 0 0 0.2475 4.5963 -1.2532 H 0 0 0 0 0 0 -1.9127 3.3747 -1.2798 H 0 0 0 0 0 0 -0.1455 0.2419 1.1325 H 0 0 0 0 0 0 1.9902 1.4499 1.1514 H 0 0 0 0 0 0 -3.2303 -2.0295 -0.4632 H 0 0 0 0 0 0 -2.8203 3.0217 1.6489 H 0 0 0 0 0 0 -7.0011 3.7087 1.0267 H 0 0 0 0 0 0 -7.0726 1.8576 -0.6168 H 0 0 0 0 0 0 -5.3074 -0.5366 -3.9600 H 0 0 0 0 0 0 -5.8928 -2.4188 -5.4985 H 0 0 0 0 0 0 -5.1872 -5.2414 -2.5706 H 0 0 0 0 0 0 -4.5816 -3.5122 -0.8942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00877936 > -3.28172 > 5.61149e-05 > 1 > ZINC00877936-455 $$$$ ZINC00877938 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.8988 5.7739 0.5234 C 0 0 0 0 0 0 2.5098 5.1938 0.7952 C 0 0 0 0 0 0 2.3198 4.0727 -0.0557 O 0 0 0 0 0 0 1.1270 3.3876 0.0196 C 0 0 0 0 0 0 0.9795 2.2778 -0.8386 C 0 0 0 0 0 0 -0.2034 1.5132 -0.8375 C 0 0 0 0 0 0 -1.2521 1.8715 0.0347 C 0 0 0 0 0 0 -1.1249 2.9727 0.9051 C 0 0 0 0 0 0 0.0636 3.7295 0.8948 C 0 0 0 0 0 0 -2.5028 1.0847 0.0499 C 0 0 0 0 0 0 -2.3488 -0.1991 0.0622 N 0 0 0 0 0 0 -3.3703 -1.0503 0.1729 N 0 0 0 0 0 0 -4.3036 -1.0036 1.2089 C 0 0 0 0 0 0 -4.9985 0.0494 1.5016 N 0 0 0 0 0 0 -4.9722 1.2174 0.7267 C 0 0 0 0 0 0 -3.8367 1.7328 0.0341 C 0 0 0 0 0 0 -3.9769 2.9252 -0.7159 C 0 0 0 0 0 0 -5.1996 3.6142 -0.7644 C 0 0 0 0 0 0 -6.3082 3.1205 -0.0612 C 0 0 0 0 0 0 -6.1893 1.9315 0.6790 C 0 0 0 0 0 0 -5.3065 4.7552 -1.4843 F 0 0 0 0 0 0 -4.5043 -2.2208 2.0460 C 0 0 0 0 0 0 -4.5566 -3.5069 1.4723 C 0 0 0 0 0 0 -4.7453 -4.6212 2.3092 C 0 0 0 0 0 0 -4.8811 -4.4070 3.6915 C 0 0 0 0 0 0 -4.8388 -3.1847 4.2529 N 0 0 0 0 0 0 -4.6601 -2.1168 3.4456 C 0 0 0 0 0 0 3.9927 6.0889 -0.5160 H 0 0 0 0 0 0 4.0913 6.6404 1.1560 H 0 0 0 0 0 0 4.6751 5.0345 0.7208 H 0 0 0 0 0 0 1.7508 5.9532 0.6004 H 0 0 0 0 0 0 2.4358 4.8946 1.8419 H 0 0 0 0 0 0 1.7870 2.0117 -1.5048 H 0 0 0 0 0 0 -0.2999 0.6663 -1.5014 H 0 0 0 0 0 0 -1.9262 3.2376 1.5804 H 0 0 0 0 0 0 0.1348 4.5674 1.5707 H 0 0 0 0 0 0 -3.1402 -1.9824 -0.1340 H 0 0 0 0 0 0 -3.1403 3.3298 -1.2660 H 0 0 0 0 0 0 -7.2476 3.6519 -0.0933 H 0 0 0 0 0 0 -7.0499 1.5568 1.2142 H 0 0 0 0 0 0 -4.4610 -3.6454 0.4055 H 0 0 0 0 0 0 -4.7916 -5.6213 1.9043 H 0 0 0 0 0 0 -5.0286 -5.2396 4.3636 H 0 0 0 0 0 0 -4.6294 -1.1564 3.9400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 M END > ZINC00877938 > 18.9747 > 5.10765e-05 > 1 > ZINC00877938-456 $$$$ ZINC00882828 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.1799 1.8715 -2.5371 C 0 0 0 0 0 0 0.5333 2.2806 -1.2295 C 0 0 0 0 0 0 -0.2165 1.3457 -0.4889 C 0 0 0 0 0 0 -0.8156 1.7297 0.7249 C 0 0 0 0 0 0 -0.6729 3.0469 1.2015 C 0 0 0 0 0 0 0.0693 3.9977 0.4598 C 0 0 0 0 0 0 0.6738 3.6001 -0.7526 C 0 0 0 0 0 0 0.2740 5.3427 0.8724 N 0 0 0 0 0 0 -0.3392 6.0635 1.8278 C 0 0 0 0 0 0 -1.2434 5.6464 2.5468 O 0 0 0 0 0 0 0.1358 7.5046 2.0067 C 0 0 0 0 0 0 1.3557 8.0756 0.7755 S 0 0 0 0 0 0 1.7089 9.7465 1.2097 C 0 0 0 0 0 0 2.5929 10.5392 0.4688 C 0 0 0 0 0 0 3.4276 10.4386 -0.6844 C 0 0 0 0 0 0 4.0646 11.5619 -0.9097 N 0 0 0 0 0 0 3.6696 12.4349 0.0667 N 0 0 0 0 0 0 2.7611 11.8510 0.9532 C 0 0 0 0 0 0 2.1534 12.3769 2.0497 N 0 0 0 0 0 0 1.3528 11.4992 2.6420 C 0 0 0 0 0 0 1.0968 10.2427 2.2949 N 0 0 0 0 0 0 4.2069 13.7527 0.0784 C 0 0 0 0 0 0 3.4567 14.8432 0.5773 C 0 0 0 0 0 0 3.9972 16.1442 0.5794 C 0 0 0 0 0 0 5.2929 16.3714 0.0790 C 0 0 0 0 0 0 6.0471 15.2957 -0.4258 C 0 0 0 0 0 0 5.5067 13.9948 -0.4275 C 0 0 0 0 0 0 0.5141 2.0937 -3.3713 H 0 0 0 0 0 0 2.1172 2.4066 -2.6922 H 0 0 0 0 0 0 1.3984 0.8032 -2.5476 H 0 0 0 0 0 0 -0.3347 0.3323 -0.8453 H 0 0 0 0 0 0 -1.3868 1.0126 1.2961 H 0 0 0 0 0 0 -1.1391 3.2993 2.1416 H 0 0 0 0 0 0 1.2475 4.3108 -1.3295 H 0 0 0 0 0 0 0.9586 5.8693 0.3503 H 0 0 0 0 0 0 -0.7337 8.1616 1.9712 H 0 0 0 0 0 0 0.5657 7.6041 3.0036 H 0 0 0 0 0 0 3.5803 9.5922 -1.3390 H 0 0 0 0 0 0 0.8381 11.8552 3.5224 H 0 0 0 0 0 0 2.4577 14.6955 0.9598 H 0 0 0 0 0 0 3.4146 16.9683 0.9650 H 0 0 0 0 0 0 5.7069 17.3697 0.0804 H 0 0 0 0 0 0 7.0411 15.4666 -0.8131 H 0 0 0 0 0 0 6.0985 13.1796 -0.8181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 21 2 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00882828 > -94.9628 > 0.000162454 > 1 > ZINC00882828-457 $$$$ ZINC00882843 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.9479 3.2527 -1.2381 C 0 0 0 0 0 0 1.3061 1.8532 -0.7829 C 0 0 0 0 0 0 1.3049 1.5331 0.5890 C 0 0 0 0 0 0 1.6337 0.2319 1.0157 C 0 0 0 0 0 0 1.9622 -0.7696 0.0702 C 0 0 0 0 0 0 1.9669 -0.4387 -1.3019 C 0 0 0 0 0 0 1.6379 0.8625 -1.7277 C 0 0 0 0 0 0 2.3188 -2.1020 0.4145 N 0 0 0 0 0 0 2.1939 -2.7641 1.5784 C 0 0 0 0 0 0 1.7121 -2.2908 2.6043 O 0 0 0 0 0 0 2.6870 -4.2101 1.5980 C 0 0 0 0 0 0 3.2289 -4.8648 -0.0168 S 0 0 0 0 0 0 3.7281 -6.5254 0.2972 C 0 0 0 0 0 0 4.1838 -7.3727 -0.7192 C 0 0 0 0 0 0 4.4104 -7.3459 -2.1280 C 0 0 0 0 0 0 4.8625 -8.4984 -2.5588 N 0 0 0 0 0 0 4.9591 -9.3118 -1.4630 N 0 0 0 0 0 0 4.5450 -8.6663 -0.2951 C 0 0 0 0 0 0 4.4791 -9.1314 0.9806 N 0 0 0 0 0 0 4.0245 -8.2103 1.8216 C 0 0 0 0 0 0 3.6557 -6.9604 1.5638 N 0 0 0 0 0 0 5.4263 -10.6460 -1.6280 C 0 0 0 0 0 0 6.1342 -11.3051 -0.5957 C 0 0 0 0 0 0 6.5961 -12.6242 -0.7722 C 0 0 0 0 0 0 6.3594 -13.2991 -1.9844 C 0 0 0 0 0 0 5.6617 -12.6521 -3.0213 C 0 0 0 0 0 0 5.1996 -11.3331 -2.8447 C 0 0 0 0 0 0 1.4519 3.5007 -2.1726 H 0 0 0 0 0 0 -0.1279 3.3328 -1.3954 H 0 0 0 0 0 0 1.2420 3.9914 -0.4919 H 0 0 0 0 0 0 1.0530 2.2832 1.3246 H 0 0 0 0 0 0 1.6312 0.0316 2.0762 H 0 0 0 0 0 0 2.2184 -1.1822 -2.0438 H 0 0 0 0 0 0 1.6411 1.0954 -2.7827 H 0 0 0 0 0 0 2.6931 -2.6700 -0.3311 H 0 0 0 0 0 0 3.5140 -4.2822 2.3047 H 0 0 0 0 0 0 1.8868 -4.8426 1.9834 H 0 0 0 0 0 0 4.2541 -6.5343 -2.8245 H 0 0 0 0 0 0 3.9479 -8.5169 2.8544 H 0 0 0 0 0 0 6.3344 -10.8058 0.3406 H 0 0 0 0 0 0 7.1338 -13.1172 0.0247 H 0 0 0 0 0 0 6.7144 -14.3109 -2.1194 H 0 0 0 0 0 0 5.4803 -13.1659 -3.9542 H 0 0 0 0 0 0 4.6652 -10.8504 -3.6501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 21 2 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00882843 > -96.554 > 9.77283e-05 > 1 > ZINC00882843-458 $$$$ ZINC00882846 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.4686 -0.9069 -3.6051 C 0 0 0 0 0 0 -1.0717 0.3947 -4.1710 C 0 0 0 0 0 0 -1.3692 0.2096 -5.6911 C 0 0 0 0 0 0 -0.1774 0.4247 -6.6129 C 0 0 0 0 0 0 -0.1224 -0.2110 -7.8711 C 0 0 0 0 0 0 0.9661 0.0257 -8.7333 C 0 0 0 0 0 0 1.9988 0.9004 -8.3432 C 0 0 0 0 0 0 1.9459 1.5374 -7.0879 C 0 0 0 0 0 0 0.8576 1.3008 -6.2207 C 0 0 0 0 0 0 0.7841 1.9112 -4.8994 C 0 0 0 0 0 0 -0.1115 1.4998 -3.9766 N 0 0 0 0 0 0 0.2551 2.2422 -2.9018 C 0 0 0 0 0 0 1.2335 3.1111 -3.1666 N 0 0 0 0 0 0 1.5859 2.8908 -4.4735 N 0 0 0 0 0 0 -0.4562 2.0771 -1.2929 S 0 0 0 0 0 0 0.8115 2.9588 -0.3144 C 0 0 0 0 0 0 0.5766 2.9375 1.1958 C 0 0 0 0 0 0 1.5121 3.1998 1.9470 O 0 0 0 0 0 0 -0.6661 2.6230 1.6020 N 0 0 0 0 0 0 -1.2031 2.5190 2.9139 C 0 0 0 0 0 0 -2.4471 1.8655 3.0497 C 0 0 0 0 0 0 -3.0534 1.7339 4.3141 C 0 0 0 0 0 0 -2.4230 2.2615 5.4562 C 0 0 0 0 0 0 -1.1875 2.9237 5.3305 C 0 0 0 0 0 0 -0.5798 3.0561 4.0668 C 0 0 0 0 0 0 -2.4324 0.6706 -3.4902 C 0 0 0 0 0 0 -0.2553 -0.8202 -2.5390 H 0 0 0 0 0 0 -1.1467 -1.7514 -3.7329 H 0 0 0 0 0 0 0.4670 -1.1616 -4.1053 H 0 0 0 0 0 0 -1.8084 -0.7713 -5.8796 H 0 0 0 0 0 0 -2.1191 0.9361 -6.0089 H 0 0 0 0 0 0 -0.9148 -0.8760 -8.1836 H 0 0 0 0 0 0 1.0076 -0.4609 -9.6973 H 0 0 0 0 0 0 2.8332 1.0827 -9.0052 H 0 0 0 0 0 0 2.7429 2.2034 -6.7879 H 0 0 0 0 0 0 1.7882 2.5164 -0.5150 H 0 0 0 0 0 0 0.8606 4.0000 -0.6350 H 0 0 0 0 0 0 -1.2849 2.3738 0.8447 H 0 0 0 0 0 0 -2.9466 1.4535 2.1851 H 0 0 0 0 0 0 -4.0031 1.2277 4.4080 H 0 0 0 0 0 0 -2.8867 2.1615 6.4272 H 0 0 0 0 0 0 -0.7024 3.3345 6.2039 H 0 0 0 0 0 0 0.3622 3.5802 4.0086 H 0 0 0 0 0 0 -2.7964 1.6751 -3.7104 H 0 0 0 0 0 0 -3.1922 -0.0318 -3.8358 H 0 0 0 0 0 0 -2.3953 0.5547 -2.4086 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00882846 > 28.1225 > 0.000133685 > 1 > ZINC00882846-459 $$$$ ZINC00882893 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.2412 -0.4356 1.7395 C 0 0 0 0 0 0 -1.3910 0.5272 2.1177 C 0 0 0 0 0 0 -0.7467 1.6751 2.9546 C 0 0 0 0 0 0 -1.5536 2.9645 3.0107 C 0 0 0 0 0 0 -1.4182 3.8460 4.1038 C 0 0 0 0 0 0 -2.1396 5.0556 4.1272 C 0 0 0 0 0 0 -2.9937 5.3894 3.0581 C 0 0 0 0 0 0 -3.1300 4.5116 1.9649 C 0 0 0 0 0 0 -2.4101 3.2977 1.9393 C 0 0 0 0 0 0 -2.5516 2.3460 0.8447 C 0 0 0 0 0 0 -2.0684 1.0884 0.9312 N 0 0 0 0 0 0 -2.5182 0.5505 -0.2302 C 0 0 0 0 0 0 -3.1489 1.4297 -1.0124 N 0 0 0 0 0 0 -3.1752 2.6060 -0.3076 N 0 0 0 0 0 0 -2.3364 -1.1520 -0.6650 S 0 0 0 0 0 0 -3.0951 -1.1327 -2.3289 C 0 0 0 0 0 0 -3.0830 -2.4808 -3.0513 C 0 0 0 0 0 0 -3.5281 -2.5477 -4.1936 O 0 0 0 0 0 0 -2.5724 -3.5195 -2.3700 N 0 0 0 0 0 0 -2.4003 -4.8830 -2.7351 C 0 0 0 0 0 0 -2.8774 -5.4492 -3.9433 C 0 0 0 0 0 0 -2.6657 -6.8136 -4.2220 C 0 0 0 0 0 0 -1.9801 -7.6265 -3.3004 C 0 0 0 0 0 0 -1.5069 -7.0725 -2.0964 C 0 0 0 0 0 0 -1.7160 -5.7091 -1.8133 C 0 0 0 0 0 0 -1.1239 -5.0593 -0.3229 Cl 0 0 0 0 0 0 -2.4230 -0.2216 2.9850 C 0 0 0 0 0 0 -0.5965 -1.4032 1.3894 H 0 0 0 0 0 0 0.3900 -0.6496 2.6030 H 0 0 0 0 0 0 0.4012 -0.0119 0.9663 H 0 0 0 0 0 0 -0.5257 1.3343 3.9673 H 0 0 0 0 0 0 0.2149 1.9511 2.5184 H 0 0 0 0 0 0 -0.7577 3.6035 4.9239 H 0 0 0 0 0 0 -2.0350 5.7309 4.9643 H 0 0 0 0 0 0 -3.5461 6.3179 3.0758 H 0 0 0 0 0 0 -3.7910 4.7668 1.1484 H 0 0 0 0 0 0 -4.1302 -0.7985 -2.2498 H 0 0 0 0 0 0 -2.5718 -0.4085 -2.9544 H 0 0 0 0 0 0 -2.2306 -3.2776 -1.4489 H 0 0 0 0 0 0 -3.4117 -4.8623 -4.6744 H 0 0 0 0 0 0 -3.0330 -7.2348 -5.1471 H 0 0 0 0 0 0 -1.8188 -8.6730 -3.5161 H 0 0 0 0 0 0 -0.9817 -7.6936 -1.3859 H 0 0 0 0 0 0 -1.9624 -0.6484 3.8767 H 0 0 0 0 0 0 -3.2211 0.4442 3.3170 H 0 0 0 0 0 0 -2.8887 -1.0413 2.4365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00882893 > 22.2559 > 0.000118974 > 1 > ZINC00882893-460 $$$$ ZINC00882901 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.3253 -0.4849 1.8023 C 0 0 0 0 0 0 -1.4591 0.5134 2.1343 C 0 0 0 0 0 0 -0.8116 1.6478 2.9870 C 0 0 0 0 0 0 -1.5822 2.9603 3.0074 C 0 0 0 0 0 0 -1.4596 3.8446 4.0997 C 0 0 0 0 0 0 -2.1459 5.0746 4.0911 C 0 0 0 0 0 0 -2.9520 5.4260 2.9908 C 0 0 0 0 0 0 -3.0755 4.5453 1.8984 C 0 0 0 0 0 0 -2.3906 3.3111 1.9047 C 0 0 0 0 0 0 -2.5212 2.3568 0.8111 C 0 0 0 0 0 0 -2.0779 1.0865 0.9216 N 0 0 0 0 0 0 -2.5020 0.5542 -0.2519 C 0 0 0 0 0 0 -3.0793 1.4458 -1.0609 N 0 0 0 0 0 0 -3.0963 2.6270 -0.3640 N 0 0 0 0 0 0 -2.3526 -1.1551 -0.6700 S 0 0 0 0 0 0 -3.0693 -1.1322 -2.3522 C 0 0 0 0 0 0 -3.0672 -2.4868 -3.0626 C 0 0 0 0 0 0 -3.5401 -2.5680 -4.1927 O 0 0 0 0 0 0 -2.5324 -3.5152 -2.3847 N 0 0 0 0 0 0 -2.3621 -4.8810 -2.7388 C 0 0 0 0 0 0 -2.8235 -5.4565 -3.9485 C 0 0 0 0 0 0 -2.6099 -6.8240 -4.2112 C 0 0 0 0 0 0 -1.9375 -7.6291 -3.2728 C 0 0 0 0 0 0 -1.4785 -7.0642 -2.0682 C 0 0 0 0 0 0 -1.6899 -5.6980 -1.8019 C 0 0 0 0 0 0 -1.0580 -4.9599 -0.1604 Br 0 0 0 0 0 0 -2.5423 -0.1996 2.9686 C 0 0 0 0 0 0 -0.6961 -1.4447 1.4466 H 0 0 0 0 0 0 0.2692 -0.7107 2.6886 H 0 0 0 0 0 0 0.3555 -0.0858 1.0492 H 0 0 0 0 0 0 -0.6363 1.3074 4.0087 H 0 0 0 0 0 0 0.1724 1.8930 2.5834 H 0 0 0 0 0 0 -0.8355 3.5885 4.9439 H 0 0 0 0 0 0 -2.0511 5.7521 4.9277 H 0 0 0 0 0 0 -3.4775 6.3701 2.9840 H 0 0 0 0 0 0 -3.6997 4.8142 1.0577 H 0 0 0 0 0 0 -4.0984 -0.7747 -2.3009 H 0 0 0 0 0 0 -2.5151 -0.4251 -2.9705 H 0 0 0 0 0 0 -2.1805 -3.2639 -1.4694 H 0 0 0 0 0 0 -3.3456 -4.8747 -4.6925 H 0 0 0 0 0 0 -2.9653 -7.2536 -5.1371 H 0 0 0 0 0 0 -1.7748 -8.6779 -3.4765 H 0 0 0 0 0 0 -0.9628 -7.6776 -1.3443 H 0 0 0 0 0 0 -2.1259 -0.6337 3.8783 H 0 0 0 0 0 0 -3.3320 0.4910 3.2684 H 0 0 0 0 0 0 -3.0118 -1.0092 2.4085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00882901 > 21.3936 > 7.29761e-05 > 1 > ZINC00882901-461 $$$$ ZINC00882903 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.2588 -0.4500 1.8235 C 0 0 0 0 0 0 -1.4124 0.5270 2.1493 C 0 0 0 0 0 0 -0.7910 1.6702 3.0097 C 0 0 0 0 0 0 -1.5840 2.9691 3.0273 C 0 0 0 0 0 0 -1.4853 3.8527 4.1226 C 0 0 0 0 0 0 -2.1925 5.0708 4.1113 C 0 0 0 0 0 0 -2.9957 5.4110 3.0054 C 0 0 0 0 0 0 -3.0953 4.5311 1.9100 C 0 0 0 0 0 0 -2.3895 3.3087 1.9190 C 0 0 0 0 0 0 -2.4951 2.3549 0.8221 C 0 0 0 0 0 0 -2.0315 1.0918 0.9330 N 0 0 0 0 0 0 -2.4378 0.5551 -0.2450 C 0 0 0 0 0 0 -3.0229 1.4397 -1.0561 N 0 0 0 0 0 0 -3.0652 2.6186 -0.3567 N 0 0 0 0 0 0 -2.2588 -1.1514 -0.6678 S 0 0 0 0 0 0 -2.9865 -1.1339 -2.3453 C 0 0 0 0 0 0 -2.9892 -2.4871 -3.0582 C 0 0 0 0 0 0 -3.4280 -2.5538 -4.2030 O 0 0 0 0 0 0 -2.5012 -3.5312 -2.3690 N 0 0 0 0 0 0 -2.3600 -4.8973 -2.7296 C 0 0 0 0 0 0 -2.7679 -5.4547 -3.9665 C 0 0 0 0 0 0 -2.5805 -6.8283 -4.2193 C 0 0 0 0 0 0 -1.9879 -7.6542 -3.2449 C 0 0 0 0 0 0 -1.5821 -7.1043 -2.0140 C 0 0 0 0 0 0 -1.7685 -5.7326 -1.7599 C 0 0 0 0 0 0 -1.3767 -5.2077 -0.5729 F 0 0 0 0 0 0 -2.4895 -0.2066 2.9737 C 0 0 0 0 0 0 -0.6101 -1.4140 1.4600 H 0 0 0 0 0 0 0.3317 -0.6693 2.7141 H 0 0 0 0 0 0 0.4217 -0.0358 1.0781 H 0 0 0 0 0 0 -0.6178 1.3303 4.0321 H 0 0 0 0 0 0 0.1917 1.9334 2.6146 H 0 0 0 0 0 0 -0.8637 3.6053 4.9711 H 0 0 0 0 0 0 -2.1160 5.7478 4.9502 H 0 0 0 0 0 0 -3.5372 6.3460 2.9964 H 0 0 0 0 0 0 -3.7173 4.7913 1.0649 H 0 0 0 0 0 0 -4.0164 -0.7798 -2.2875 H 0 0 0 0 0 0 -2.4390 -0.4247 -2.9672 H 0 0 0 0 0 0 -2.1722 -3.3028 -1.4399 H 0 0 0 0 0 0 -3.2267 -4.8548 -4.7373 H 0 0 0 0 0 0 -2.8940 -7.2465 -5.1653 H 0 0 0 0 0 0 -1.8453 -8.7072 -3.4412 H 0 0 0 0 0 0 -1.1274 -7.7308 -1.2613 H 0 0 0 0 0 0 -2.0727 -0.6358 3.8855 H 0 0 0 0 0 0 -3.2930 0.4698 3.2692 H 0 0 0 0 0 0 -2.9411 -1.0225 2.4080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00882903 > 21.2815 > 0.000106171 > 1 > ZINC00882903-462 $$$$ ZINC00882904 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.2938 -0.5062 1.9705 C 0 0 0 0 0 0 -1.4320 0.5161 2.1947 C 0 0 0 0 0 0 -0.8469 1.6324 3.1139 C 0 0 0 0 0 0 -1.5864 2.9618 3.0655 C 0 0 0 0 0 0 -1.5533 3.8392 4.1697 C 0 0 0 0 0 0 -2.2081 5.0844 4.1001 C 0 0 0 0 0 0 -2.8930 5.4577 2.9274 C 0 0 0 0 0 0 -2.9268 4.5840 1.8230 C 0 0 0 0 0 0 -2.2733 3.3346 1.8901 C 0 0 0 0 0 0 -2.3158 2.3873 0.7835 C 0 0 0 0 0 0 -1.9143 1.1066 0.9299 N 0 0 0 0 0 0 -2.2341 0.5882 -0.2825 C 0 0 0 0 0 0 -2.7044 1.4967 -1.1401 N 0 0 0 0 0 0 -2.7649 2.6749 -0.4412 N 0 0 0 0 0 0 -2.0793 -1.1210 -0.7034 S 0 0 0 0 0 0 -3.1175 -1.1525 -2.2077 C 0 0 0 0 0 0 -3.3005 -2.5398 -2.8226 C 0 0 0 0 0 0 -4.2240 -2.7259 -3.6103 O 0 0 0 0 0 0 -2.4180 -3.4819 -2.4457 N 0 0 0 0 0 0 -2.3183 -4.8463 -2.8300 C 0 0 0 0 0 0 -1.5175 -5.6852 -2.0249 C 0 0 0 0 0 0 -1.3577 -7.0467 -2.3489 C 0 0 0 0 0 0 -1.9915 -7.5800 -3.4854 C 0 0 0 0 0 0 -2.7827 -6.7508 -4.3002 C 0 0 0 0 0 0 -2.9448 -5.3888 -3.9791 C 0 0 0 0 0 0 -1.8361 -8.8879 -3.7956 F 0 0 0 0 0 0 -2.6086 -0.1744 2.9135 C 0 0 0 0 0 0 -0.6492 -1.4538 1.5702 H 0 0 0 0 0 0 0.2026 -0.7511 2.9105 H 0 0 0 0 0 0 0.4687 -0.1178 1.2938 H 0 0 0 0 0 0 -0.7814 1.2847 4.1461 H 0 0 0 0 0 0 0.1775 1.8570 2.8113 H 0 0 0 0 0 0 -1.0220 3.5663 5.0702 H 0 0 0 0 0 0 -2.1820 5.7567 4.9459 H 0 0 0 0 0 0 -3.3944 6.4134 2.8739 H 0 0 0 0 0 0 -3.4585 4.8700 0.9262 H 0 0 0 0 0 0 -4.1032 -0.7506 -1.9694 H 0 0 0 0 0 0 -2.6816 -0.5007 -2.9656 H 0 0 0 0 0 0 -1.7715 -3.1647 -1.7380 H 0 0 0 0 0 0 -1.0225 -5.2953 -1.1476 H 0 0 0 0 0 0 -0.7489 -7.6871 -1.7283 H 0 0 0 0 0 0 -3.2642 -7.1615 -5.1751 H 0 0 0 0 0 0 -3.5499 -4.7812 -4.6350 H 0 0 0 0 0 0 -2.2948 -0.6214 3.8575 H 0 0 0 0 0 0 -3.4077 0.5338 3.1381 H 0 0 0 0 0 0 -3.0398 -0.9702 2.3048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00882904 > 23.2834 > 0.000179551 > 1 > ZINC00882904-463 $$$$ ZINC00884416 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 12.9287 1.5786 0.9146 C 0 0 0 0 0 0 12.2227 0.3466 0.8956 O 0 0 0 0 0 0 10.8533 0.3839 0.7549 C 0 0 0 0 0 0 10.1806 -0.8530 0.7370 C 0 0 0 0 0 0 8.7804 -0.9125 0.5970 C 0 0 0 0 0 0 8.0197 0.2724 0.4715 C 0 0 0 0 0 0 8.6941 1.5152 0.4893 C 0 0 0 0 0 0 10.0951 1.5736 0.6293 C 0 0 0 0 0 0 6.6038 0.2157 0.3299 N 0 0 0 0 0 0 5.9153 -0.9780 0.3063 N 0 0 0 0 0 0 4.6666 -0.5496 0.1615 C 0 0 0 0 0 0 3.5044 -1.3312 0.0765 C 0 0 0 0 0 0 2.2668 -0.6656 -0.0742 C 0 0 0 0 0 0 2.2062 0.7563 -0.1456 C 0 0 0 0 0 0 3.4013 1.5107 -0.0455 C 0 0 0 0 0 0 4.6166 0.8224 0.1039 C 0 0 0 0 0 0 5.8312 1.3514 0.2088 N 0 0 0 0 0 0 0.9913 1.4845 -0.2784 N 0 0 0 0 0 0 -0.2198 1.0653 -0.6872 C 0 0 0 0 0 0 -0.4575 -0.0669 -1.1027 O 0 0 0 0 0 0 -1.2951 2.0823 -0.7025 C 0 0 0 0 0 0 -2.5015 2.0737 -1.3545 C 0 0 0 0 0 0 -3.2861 3.2394 -1.1054 C 0 0 0 0 0 0 -2.6720 4.1226 -0.2556 C 0 0 0 0 0 0 -1.1144 3.5343 0.2625 S 0 0 0 0 0 0 12.7953 2.1290 -0.0177 H 0 0 0 0 0 0 12.6172 2.2039 1.7524 H 0 0 0 0 0 0 13.9943 1.3806 1.0302 H 0 0 0 0 0 0 10.7476 -1.7677 0.8318 H 0 0 0 0 0 0 8.2943 -1.8771 0.5867 H 0 0 0 0 0 0 8.1381 2.4363 0.3949 H 0 0 0 0 0 0 10.5631 2.5458 0.6370 H 0 0 0 0 0 0 3.5551 -2.4084 0.1281 H 0 0 0 0 0 0 1.3731 -1.2694 -0.1260 H 0 0 0 0 0 0 3.3970 2.5894 -0.0874 H 0 0 0 0 0 0 1.0397 2.4679 -0.0658 H 0 0 0 0 0 0 -2.8354 1.2696 -1.9951 H 0 0 0 0 0 0 -4.2609 3.3820 -1.5505 H 0 0 0 0 0 0 -3.0393 5.0743 0.1029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 M END > ZINC00884416 > 28.7612 > 0.000109193 > 1 > ZINC00884416-464 $$$$ ZINC00885425 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.9999 3.9669 0.5291 C 0 0 0 0 0 0 3.6638 3.3036 0.2662 C 0 0 0 0 0 0 2.4871 4.0778 0.2188 C 0 0 0 0 0 0 1.2447 3.4609 -0.0258 C 0 0 0 0 0 0 1.1624 2.0643 -0.2133 C 0 0 0 0 0 0 2.3490 1.2938 -0.1796 C 0 0 0 0 0 0 3.5917 1.9106 0.0648 C 0 0 0 0 0 0 -0.1691 1.4267 -0.4842 C 0 0 0 0 0 0 -1.0657 2.0365 -1.0609 O 0 0 0 0 0 0 -0.3213 0.1983 0.0203 N 0 0 0 0 0 0 -1.4620 -0.6925 -0.1772 C 0 0 1 0 0 0 -2.2873 -0.2359 0.3713 H 0 0 0 0 0 0 -1.9391 -0.8804 -1.6210 C 0 0 0 0 0 0 -1.0223 -0.9338 -2.6973 C 0 0 0 0 0 0 -1.4813 -1.1223 -4.0158 C 0 0 0 0 0 0 -2.8576 -1.2652 -4.2697 C 0 0 0 0 0 0 -3.7754 -1.2221 -3.2042 C 0 0 0 0 0 0 -3.3184 -1.0331 -1.8848 C 0 0 0 0 0 0 -3.2981 -1.4487 -5.5361 F 0 0 0 0 0 0 -1.1761 -1.9709 0.4558 N 0 0 0 0 0 0 -1.7747 -2.5373 1.5665 C 0 0 0 0 0 0 -2.8093 -2.1855 2.4537 C 0 0 0 0 0 0 -3.1320 -3.0701 3.5017 C 0 0 0 0 0 0 -2.4227 -4.2818 3.6479 C 0 0 0 0 0 0 -1.3863 -4.6178 2.7501 C 0 0 0 0 0 0 -1.0494 -3.7433 1.6939 C 0 0 0 0 0 0 -0.0906 -3.8296 0.7003 N 0 0 0 0 0 0 -0.1816 -2.7658 -0.0381 N 0 0 0 0 0 0 5.1979 4.0024 1.6006 H 0 0 0 0 0 0 5.8096 3.4182 0.0473 H 0 0 0 0 0 0 5.0105 4.9868 0.1435 H 0 0 0 0 0 0 2.5308 5.1476 0.3652 H 0 0 0 0 0 0 0.3475 4.0630 -0.0698 H 0 0 0 0 0 0 2.3225 0.2278 -0.3524 H 0 0 0 0 0 0 4.4904 1.3107 0.0901 H 0 0 0 0 0 0 0.4543 -0.1706 0.5460 H 0 0 0 0 0 0 0.0376 -0.8292 -2.5182 H 0 0 0 0 0 0 -0.7806 -1.1578 -4.8367 H 0 0 0 0 0 0 -4.8305 -1.3345 -3.4050 H 0 0 0 0 0 0 -4.0347 -1.0039 -1.0766 H 0 0 0 0 0 0 -3.3502 -1.2577 2.3386 H 0 0 0 0 0 0 -3.9237 -2.8218 4.1947 H 0 0 0 0 0 0 -2.6731 -4.9580 4.4524 H 0 0 0 0 0 0 -0.8453 -5.5452 2.8664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC00885425 > 11_R_20_10_13_12 > -0.840068 > 9.11797e-05 > 1 > 11_R_20_10_13_12 > 11_R_20_10_13_12 > ZINC00885425-465 $$$$ ZINC00885428 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 7.1978 -3.0258 5.5905 C 0 0 0 0 0 0 6.2378 -3.0761 4.4201 C 0 0 0 0 0 0 5.6138 -4.2900 4.0691 C 0 0 0 0 0 0 4.7256 -4.3380 2.9770 C 0 0 0 0 0 0 4.4439 -3.1737 2.2303 C 0 0 0 0 0 0 5.0882 -1.9618 2.5752 C 0 0 0 0 0 0 5.9769 -1.9136 3.6673 C 0 0 0 0 0 0 3.5035 -3.2472 1.0629 C 0 0 0 0 0 0 3.3813 -4.2755 0.4027 O 0 0 0 0 0 0 2.7647 -2.1516 0.8617 N 0 0 0 0 0 0 1.8518 -1.9053 -0.2516 C 0 0 2 0 0 0 1.0137 -2.5867 -0.0981 H 0 0 0 0 0 0 2.3978 -2.1829 -1.6561 C 0 0 0 0 0 0 3.7431 -1.9004 -1.9910 C 0 0 0 0 0 0 4.2208 -2.1494 -3.2928 C 0 0 0 0 0 0 3.3585 -2.6762 -4.2716 C 0 0 0 0 0 0 2.0170 -2.9517 -3.9493 C 0 0 0 0 0 0 1.5374 -2.7039 -2.6477 C 0 0 0 0 0 0 3.8170 -2.9130 -5.5226 F 0 0 0 0 0 0 1.3333 -0.5501 -0.1444 N 0 0 0 0 0 0 0.0427 -0.1392 0.1353 C 0 0 0 0 0 0 -1.1916 -0.7672 0.3873 C 0 0 0 0 0 0 -2.3211 0.0367 0.6386 C 0 0 0 0 0 0 -2.2024 1.4434 0.6358 C 0 0 0 0 0 0 -0.9561 2.0565 0.3833 C 0 0 0 0 0 0 0.1863 1.2665 0.1293 C 0 0 0 0 0 0 1.5003 1.6097 -0.1349 N 0 0 0 0 0 0 2.1749 0.5135 -0.3036 N 0 0 0 0 0 0 8.2113 -3.2463 5.2547 H 0 0 0 0 0 0 7.1961 -2.0392 6.0547 H 0 0 0 0 0 0 6.9217 -3.7556 6.3521 H 0 0 0 0 0 0 5.8163 -5.1907 4.6309 H 0 0 0 0 0 0 4.2568 -5.2750 2.7090 H 0 0 0 0 0 0 4.9204 -1.0622 2.0011 H 0 0 0 0 0 0 6.4636 -0.9822 3.9198 H 0 0 0 0 0 0 2.8920 -1.3975 1.5169 H 0 0 0 0 0 0 4.4165 -1.4925 -1.2517 H 0 0 0 0 0 0 5.2492 -1.9379 -3.5454 H 0 0 0 0 0 0 1.3592 -3.3540 -4.7054 H 0 0 0 0 0 0 0.5045 -2.9188 -2.4155 H 0 0 0 0 0 0 -1.2788 -1.8438 0.3883 H 0 0 0 0 0 0 -3.2798 -0.4232 0.8334 H 0 0 0 0 0 0 -3.0706 2.0568 0.8284 H 0 0 0 0 0 0 -0.8695 3.1330 0.3834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC00885428 > 11_S_20_10_13_12 > -0.847483 > 0.000111422 > 1 > 11_S_20_10_13_12 > 11_S_20_10_13_12 > ZINC00885428-466 $$$$ ZINC00885469 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.3106 -3.0784 -5.5288 C 0 0 0 0 0 0 3.6801 -2.7475 -4.1920 C 0 0 0 0 0 0 2.2860 -2.5729 -4.0911 C 0 0 0 0 0 0 1.7015 -2.2615 -2.8489 C 0 0 0 0 0 0 2.5001 -2.1152 -1.6931 C 0 0 0 0 0 0 3.9003 -2.2932 -1.8019 C 0 0 0 0 0 0 4.4850 -2.6060 -3.0444 C 0 0 0 0 0 0 1.8206 -1.7742 -0.3629 C 0 0 1 0 0 0 1.0476 -2.5345 -0.2327 H 0 0 0 0 0 0 2.7208 -1.7861 0.7849 N 0 0 0 0 0 0 2.4776 -2.4037 1.9444 C 0 0 0 0 0 0 1.4470 -3.0324 2.1736 O 0 0 0 0 0 0 3.5211 -2.2090 3.0065 C 0 0 0 0 0 0 4.8958 -2.1313 2.6778 C 0 0 0 0 0 0 5.8607 -1.9633 3.6919 C 0 0 0 0 0 0 5.4631 -1.8812 5.0393 C 0 0 0 0 0 0 4.1001 -1.9729 5.3754 C 0 0 0 0 0 0 3.1337 -2.1415 4.3634 C 0 0 0 0 0 0 6.3918 -1.7199 6.0101 F 0 0 0 0 0 0 1.1443 -0.4829 -0.3941 N 0 0 0 0 0 0 -0.0486 -0.1306 0.2093 C 0 0 0 0 0 0 -1.0261 -0.7868 0.9798 C 0 0 0 0 0 0 -2.1438 -0.0523 1.4223 C 0 0 0 0 0 0 -2.2666 1.3149 1.0925 C 0 0 0 0 0 0 -1.2721 1.9586 0.3242 C 0 0 0 0 0 0 -0.1436 1.2384 -0.1250 C 0 0 0 0 0 0 0.9603 1.6251 -0.8641 N 0 0 0 0 0 0 1.7314 0.5891 -1.0044 N 0 0 0 0 0 0 4.5713 -2.1618 -6.0585 H 0 0 0 0 0 0 5.2174 -3.6694 -5.3971 H 0 0 0 0 0 0 3.6240 -3.6521 -6.1520 H 0 0 0 0 0 0 1.6591 -2.6748 -4.9655 H 0 0 0 0 0 0 0.6307 -2.1274 -2.7876 H 0 0 0 0 0 0 4.5471 -2.1962 -0.9440 H 0 0 0 0 0 0 5.5556 -2.7367 -3.1134 H 0 0 0 0 0 0 3.5477 -1.2170 0.7231 H 0 0 0 0 0 0 5.2253 -2.2131 1.6526 H 0 0 0 0 0 0 6.9099 -1.9032 3.4428 H 0 0 0 0 0 0 3.7993 -1.9172 6.4112 H 0 0 0 0 0 0 2.0883 -2.2186 4.6294 H 0 0 0 0 0 0 -0.9206 -1.8322 1.2339 H 0 0 0 0 0 0 -2.9062 -0.5363 2.0164 H 0 0 0 0 0 0 -3.1249 1.8751 1.4339 H 0 0 0 0 0 0 -1.3666 3.0062 0.0798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 20 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC00885469 > 8_S_20_10_5_9 > 1.16219 > 7.17614e-05 > 1 > 8_S_20_10_5_9 > 8_S_20_10_5_9 > ZINC00885469-467 $$$$ ZINC00885471 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.6192 4.3968 -0.2049 C 0 0 0 0 0 0 1.3738 3.5380 -0.1284 C 0 0 0 0 0 0 1.4012 2.3123 0.5650 C 0 0 0 0 0 0 0.2438 1.5140 0.6338 C 0 0 0 0 0 0 -0.9559 1.9290 0.0145 C 0 0 0 0 0 0 -0.9742 3.1594 -0.6856 C 0 0 0 0 0 0 0.1841 3.9575 -0.7555 C 0 0 0 0 0 0 -2.1912 1.0285 0.1168 C 0 0 2 0 0 0 -1.8649 0.0521 -0.2474 H 0 0 0 0 0 0 -3.3308 1.4907 -0.6679 N 0 0 0 0 0 0 -4.0550 0.7281 -1.4919 C 0 0 0 0 0 0 -3.8381 -0.4677 -1.6736 O 0 0 0 0 0 0 -5.2295 1.4104 -2.1320 C 0 0 0 0 0 0 -5.1648 2.7702 -2.5205 C 0 0 0 0 0 0 -6.2739 3.3878 -3.1336 C 0 0 0 0 0 0 -7.4500 2.6527 -3.3720 C 0 0 0 0 0 0 -7.5168 1.2968 -3.0028 C 0 0 0 0 0 0 -6.4090 0.6771 -2.3902 C 0 0 0 0 0 0 -8.5127 3.2486 -3.9607 F 0 0 0 0 0 0 -2.6358 0.8410 1.4926 N 0 0 0 0 0 0 -3.1581 -0.3005 2.0717 C 0 0 0 0 0 0 -3.4157 -1.6198 1.6559 C 0 0 0 0 0 0 -3.9738 -2.5238 2.5811 C 0 0 0 0 0 0 -4.2646 -2.0996 3.8960 C 0 0 0 0 0 0 -4.0058 -0.7697 4.2935 C 0 0 0 0 0 0 -3.4496 0.1504 3.3780 C 0 0 0 0 0 0 -3.1192 1.4881 3.5041 N 0 0 0 0 0 0 -2.6481 1.8936 2.3634 N 0 0 0 0 0 0 3.2112 4.1240 -1.0788 H 0 0 0 0 0 0 2.3605 5.4534 -0.2806 H 0 0 0 0 0 0 3.2374 4.2661 0.6837 H 0 0 0 0 0 0 2.3090 1.9792 1.0478 H 0 0 0 0 0 0 0.2790 0.5778 1.1732 H 0 0 0 0 0 0 -1.8662 3.5109 -1.1801 H 0 0 0 0 0 0 0.1558 4.8940 -1.2941 H 0 0 0 0 0 0 -3.6415 2.4342 -0.5104 H 0 0 0 0 0 0 -4.2652 3.3477 -2.3665 H 0 0 0 0 0 0 -6.2264 4.4253 -3.4302 H 0 0 0 0 0 0 -8.4183 0.7337 -3.1942 H 0 0 0 0 0 0 -6.4646 -0.3674 -2.1154 H 0 0 0 0 0 0 -3.1967 -1.9342 0.6450 H 0 0 0 0 0 0 -4.1808 -3.5417 2.2825 H 0 0 0 0 0 0 -4.6928 -2.7955 4.6027 H 0 0 0 0 0 0 -4.2360 -0.4476 5.2982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 20 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC00885471 > 8_R_20_10_5_9 > 1.16274 > 0.000107154 > 1 > 8_R_20_10_5_9 > 8_R_20_10_5_9 > ZINC00885471-468 $$$$ ZINC00885472 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 5.6004 -2.9238 -5.6590 C 0 0 0 0 0 0 4.1942 -2.8008 -5.5049 O 0 0 0 0 0 0 3.6979 -2.5377 -4.2473 C 0 0 0 0 0 0 2.3012 -2.4098 -4.1272 C 0 0 0 0 0 0 1.7054 -2.1416 -2.8805 C 0 0 0 0 0 0 2.4982 -1.9920 -1.7227 C 0 0 0 0 0 0 3.9022 -2.1224 -1.8380 C 0 0 0 0 0 0 4.4965 -2.3918 -3.0868 C 0 0 0 0 0 0 1.8097 -1.7000 -0.3851 C 0 0 1 0 0 0 1.0512 -2.4782 -0.2769 H 0 0 0 0 0 0 2.7081 -1.7221 0.7642 N 0 0 0 0 0 0 2.4983 -2.4121 1.8890 C 0 0 0 0 0 0 1.5048 -3.1094 2.0800 O 0 0 0 0 0 0 3.5262 -2.2128 2.9654 C 0 0 0 0 0 0 4.8947 -2.0365 2.6487 C 0 0 0 0 0 0 5.8455 -1.8658 3.6754 C 0 0 0 0 0 0 5.4408 -1.8791 5.0231 C 0 0 0 0 0 0 4.0849 -2.0690 5.3466 C 0 0 0 0 0 0 3.1325 -2.2405 4.3219 C 0 0 0 0 0 0 6.3562 -1.7150 6.0060 F 0 0 0 0 0 0 1.1067 -0.4231 -0.3824 N 0 0 0 0 0 0 -0.0859 -0.1092 0.2422 C 0 0 0 0 0 0 -1.0402 -0.8029 1.0089 C 0 0 0 0 0 0 -2.1677 -0.1021 1.4803 C 0 0 0 0 0 0 -2.3227 1.2693 1.1826 C 0 0 0 0 0 0 -1.3510 1.9507 0.4177 C 0 0 0 0 0 0 -0.2131 1.2645 -0.0602 C 0 0 0 0 0 0 0.8742 1.6904 -0.8026 N 0 0 0 0 0 0 1.6646 0.6741 -0.9749 N 0 0 0 0 0 0 5.8311 -3.1242 -6.7052 H 0 0 0 0 0 0 6.1141 -2.0032 -5.3789 H 0 0 0 0 0 0 5.9948 -3.7529 -5.0700 H 0 0 0 0 0 0 1.6813 -2.5182 -5.0055 H 0 0 0 0 0 0 0.6306 -2.0450 -2.8190 H 0 0 0 0 0 0 4.5460 -2.0217 -0.9783 H 0 0 0 0 0 0 5.5710 -2.4834 -3.1287 H 0 0 0 0 0 0 3.4989 -1.1011 0.7392 H 0 0 0 0 0 0 5.2309 -2.0440 1.6225 H 0 0 0 0 0 0 6.8900 -1.7307 3.4358 H 0 0 0 0 0 0 3.7790 -2.0864 6.3823 H 0 0 0 0 0 0 2.0930 -2.3933 4.5780 H 0 0 0 0 0 0 -0.9104 -1.8515 1.2378 H 0 0 0 0 0 0 -2.9131 -0.6150 2.0716 H 0 0 0 0 0 0 -3.1885 1.8035 1.5458 H 0 0 0 0 0 0 -1.4702 3.0012 0.1979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 21 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 21 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC00885472 > 9_S_21_11_6_10 > 3.79549 > 6.68564e-05 > 1 > 9_S_21_11_6_10 > 9_S_21_11_6_10 > ZINC00885472-469 $$$$ ZINC00885480 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.9629 4.2838 4.5307 C 0 0 0 0 0 0 -2.9005 3.3660 4.7424 O 0 0 0 0 0 0 -2.2332 2.8785 3.6403 C 0 0 0 0 0 0 -1.1803 1.9754 3.8803 C 0 0 0 0 0 0 -0.4434 1.4260 2.8143 C 0 0 0 0 0 0 -0.7424 1.7737 1.4795 C 0 0 0 0 0 0 -1.8028 2.6773 1.2335 C 0 0 0 0 0 0 -2.5402 3.2251 2.3018 C 0 0 0 0 0 0 0.0827 1.1534 0.3460 C 0 0 1 0 0 0 0.0030 0.0741 0.4907 H 0 0 0 0 0 0 -0.3813 1.5104 -0.9903 N 0 0 0 0 0 0 -0.6953 0.6447 -1.9602 C 0 0 0 0 0 0 -0.6093 -0.5729 -1.8164 O 0 0 0 0 0 0 -1.1077 1.2132 -3.2618 C 0 0 0 0 0 0 -1.2240 0.6082 -4.4868 C 0 0 0 0 0 0 -1.6702 1.4937 -5.5131 C 0 0 0 0 0 0 -1.8976 2.7662 -5.0564 C 0 0 0 0 0 0 -1.5715 2.9011 -3.3488 S 0 0 0 0 0 0 1.4995 1.4853 0.4313 N 0 0 0 0 0 0 2.5801 0.6892 0.1013 C 0 0 0 0 0 0 2.7630 -0.6277 -0.3588 C 0 0 0 0 0 0 4.0750 -1.0899 -0.5817 C 0 0 0 0 0 0 5.1745 -0.2363 -0.3450 C 0 0 0 0 0 0 4.9709 1.0852 0.1092 C 0 0 0 0 0 0 3.6624 1.5658 0.3346 C 0 0 0 0 0 0 3.1939 2.7981 0.7551 N 0 0 0 0 0 0 1.8963 2.7419 0.7918 N 0 0 0 0 0 0 -3.6137 5.1901 4.0343 H 0 0 0 0 0 0 -4.7659 3.8355 3.9441 H 0 0 0 0 0 0 -4.3823 4.5764 5.4932 H 0 0 0 0 0 0 -0.9365 1.7029 4.8969 H 0 0 0 0 0 0 0.3613 0.7369 3.0279 H 0 0 0 0 0 0 -2.0725 2.9616 0.2278 H 0 0 0 0 0 0 -3.3404 3.9097 2.0669 H 0 0 0 0 0 0 -0.4222 2.4920 -1.2092 H 0 0 0 0 0 0 -1.0027 -0.4339 -4.6689 H 0 0 0 0 0 0 -1.8080 1.1671 -6.5343 H 0 0 0 0 0 0 -2.2388 3.6279 -5.6133 H 0 0 0 0 0 0 1.9137 -1.2707 -0.5443 H 0 0 0 0 0 0 4.2384 -2.0979 -0.9358 H 0 0 0 0 0 0 6.1791 -0.5940 -0.5171 H 0 0 0 0 0 0 5.8142 1.7370 0.2823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC00885480 > 9_S_19_11_6_10 > 9.39628 > 7.71999e-05 > 1 > 9_S_19_11_6_10 > 9_S_19_11_6_10 > ZINC00885480-470 $$$$ ZINC00885951 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 14.9470 1.4354 0.2145 C 0 0 0 0 0 0 13.4427 1.2412 0.2777 C 0 0 0 0 0 0 12.5942 2.3579 0.1344 C 0 0 0 0 0 0 11.1961 2.2031 0.1894 C 0 0 0 0 0 0 10.6213 0.9272 0.3889 C 0 0 0 0 0 0 11.4779 -0.1893 0.5320 C 0 0 0 0 0 0 12.8807 -0.0416 0.4779 C 0 0 0 0 0 0 13.7644 -1.2663 0.6362 C 0 0 0 0 0 0 9.2068 0.7695 0.4447 N 0 0 0 0 0 0 8.6103 -0.4588 0.6363 N 0 0 0 0 0 0 7.3253 -0.1248 0.6184 C 0 0 0 0 0 0 6.2225 -0.9797 0.7648 C 0 0 0 0 0 0 4.9296 -0.4111 0.7119 C 0 0 0 0 0 0 4.7552 0.9908 0.5223 C 0 0 0 0 0 0 5.8949 1.8190 0.3692 C 0 0 0 0 0 0 7.1670 1.2261 0.4263 C 0 0 0 0 0 0 8.3418 1.8355 0.3099 N 0 0 0 0 0 0 3.4839 1.6262 0.4468 N 0 0 0 0 0 0 2.2684 1.1679 0.7975 C 0 0 0 0 0 0 2.0402 0.0529 1.2602 O 0 0 0 0 0 0 1.1608 2.1572 0.5816 C 0 0 0 0 0 0 1.2970 3.4847 1.0537 C 0 0 0 0 0 0 0.2572 4.4182 0.8744 C 0 0 0 0 0 0 -0.9301 4.0311 0.2255 C 0 0 0 0 0 0 -1.0761 2.7107 -0.2406 C 0 0 0 0 0 0 -0.0395 1.7735 -0.0636 C 0 0 0 0 0 0 -0.2063 0.5189 -0.5461 F 0 0 0 0 0 0 15.3727 0.8573 -0.6058 H 0 0 0 0 0 0 15.2080 2.4820 0.0557 H 0 0 0 0 0 0 15.4133 1.1129 1.1457 H 0 0 0 0 0 0 13.0096 3.3434 -0.0190 H 0 0 0 0 0 0 10.5664 3.0733 0.0771 H 0 0 0 0 0 0 11.0533 -1.1707 0.6851 H 0 0 0 0 0 0 14.3799 -1.4108 -0.2519 H 0 0 0 0 0 0 14.4205 -1.1552 1.4997 H 0 0 0 0 0 0 13.1721 -2.1701 0.7819 H 0 0 0 0 0 0 6.3592 -2.0409 0.9099 H 0 0 0 0 0 0 4.0869 -1.0784 0.8124 H 0 0 0 0 0 0 5.8084 2.8842 0.2162 H 0 0 0 0 0 0 3.4830 2.5725 0.1031 H 0 0 0 0 0 0 2.1932 3.7897 1.5752 H 0 0 0 0 0 0 0.3658 5.4290 1.2425 H 0 0 0 0 0 0 -1.7311 4.7433 0.0888 H 0 0 0 0 0 0 -1.9855 2.4083 -0.7387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC00885951 > 32.043 > 7.66804e-05 > 1 > ZINC00885951-471 $$$$ ZINC00887630 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.2489 1.2036 8.1451 C 0 0 0 0 0 0 -0.0704 0.9992 6.6707 C 0 0 0 0 0 0 -0.4663 -0.2945 6.2636 C 0 0 0 0 0 0 -0.7641 -0.4932 4.8995 C 0 0 0 0 0 0 -1.1544 -1.6135 4.2864 N 0 0 0 0 0 0 -1.3180 -1.2820 2.9351 N 0 0 0 0 0 0 -1.0219 0.0163 2.7880 C 0 0 0 0 0 0 -0.6826 0.4917 4.0019 N 0 0 0 0 0 0 -0.2938 1.8018 4.3482 C 0 0 0 0 0 0 0.0220 2.0631 5.7254 C 0 0 0 0 0 0 0.4227 3.3456 6.1741 C 0 0 0 0 0 0 0.5283 4.4207 5.2863 C 0 0 0 0 0 0 0.2304 4.2095 3.9389 C 0 0 0 0 0 0 -0.1672 2.9372 3.4929 C 0 0 0 0 0 0 -1.1014 0.8403 1.2251 S 0 0 0 0 0 0 -1.6427 -0.5473 0.1640 C 0 0 0 0 0 0 -1.8230 -0.1864 -1.3115 C 0 0 0 0 0 0 -2.1870 -1.0557 -2.0982 O 0 0 0 0 0 0 -1.5639 1.0871 -1.6496 N 0 0 0 0 0 0 -1.6265 1.7542 -2.9030 C 0 0 0 0 0 0 -2.0029 1.1347 -4.1203 C 0 0 0 0 0 0 -2.0354 1.8795 -5.3156 C 0 0 0 0 0 0 -1.6941 3.2450 -5.3092 C 0 0 0 0 0 0 -1.3192 3.8664 -4.1033 C 0 0 0 0 0 0 -1.2854 3.1256 -2.9065 C 0 0 0 0 0 0 -0.7733 3.9942 -1.2871 Br 0 0 0 0 0 0 -0.4137 1.9514 8.5822 H 0 0 0 0 0 0 0.1232 0.2817 8.7138 H 0 0 0 0 0 0 1.2816 1.5298 8.2735 H 0 0 0 0 0 0 -0.5474 -1.1239 6.9508 H 0 0 0 0 0 0 0.6582 3.5340 7.2100 H 0 0 0 0 0 0 0.8347 5.3964 5.6360 H 0 0 0 0 0 0 0.3056 5.0268 3.2356 H 0 0 0 0 0 0 -0.3698 2.8930 2.4412 H 0 0 0 0 0 0 -2.5903 -0.9379 0.5369 H 0 0 0 0 0 0 -0.9147 -1.3567 0.2297 H 0 0 0 0 0 0 -1.2755 1.6666 -0.8714 H 0 0 0 0 0 0 -2.2716 0.0907 -4.1682 H 0 0 0 0 0 0 -2.3239 1.3980 -6.2393 H 0 0 0 0 0 0 -1.7197 3.8142 -6.2274 H 0 0 0 0 0 0 -1.0562 4.9137 -4.0927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC00887630 > 28.6575 > 0.00020975 > 1 > ZINC00887630-472 $$$$ ZINC00887730 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 13.2329 -1.2947 -0.5249 C 0 0 0 0 0 0 12.3598 -2.3784 -0.3241 C 0 0 0 0 0 0 10.9937 -2.0805 -0.2991 C 0 0 0 0 0 0 10.5390 -0.7597 -0.4688 C 0 0 0 0 0 0 11.3558 0.2764 -0.6583 N 0 0 0 0 0 0 12.6806 -0.0038 -0.6845 C 0 0 0 0 0 0 9.1619 -0.7422 -0.4022 N 0 0 0 0 0 0 8.8414 -2.0293 -0.2008 C 0 0 0 0 0 0 9.8983 -2.9019 -0.1242 O 0 0 0 0 0 0 7.4985 -2.5877 -0.0504 C 0 0 0 0 0 0 7.3207 -3.9465 0.2903 C 0 0 0 0 0 0 6.0252 -4.4747 0.4462 C 0 0 0 0 0 0 4.8986 -3.6539 0.2548 C 0 0 0 0 0 0 5.0581 -2.2974 -0.1060 C 0 0 0 0 0 0 6.3648 -1.7681 -0.2465 C 0 0 0 0 0 0 3.8743 -1.5288 -0.2718 N 0 0 0 0 0 0 3.6799 -0.3967 -0.9644 C 0 0 0 0 0 0 4.5667 0.2533 -1.5116 O 0 0 0 0 0 0 2.2608 0.0925 -0.9698 C 0 0 0 0 0 0 1.1735 -0.8119 -1.0271 C 0 0 0 0 0 0 -0.1506 -0.3312 -1.0389 C 0 0 0 0 0 0 -0.4049 1.0522 -1.0018 C 0 0 0 0 0 0 0.6810 1.9658 -0.9842 C 0 0 0 0 0 0 2.0019 1.4803 -0.9615 C 0 0 0 0 0 0 0.4711 3.3257 -0.9808 O 0 0 0 0 0 0 -0.8416 3.7177 -1.3651 C 0 0 0 0 0 0 -1.8717 2.8528 -0.6221 C 0 0 0 0 0 0 -1.7098 1.4896 -0.9985 O 0 0 0 0 0 0 3.3190 -4.3268 0.4614 Cl 0 0 0 0 0 0 14.3023 -1.4414 -0.5574 H 0 0 0 0 0 0 12.7222 -3.3874 -0.1957 H 0 0 0 0 0 0 13.3336 0.8425 -0.8397 H 0 0 0 0 0 0 8.1773 -4.5876 0.4419 H 0 0 0 0 0 0 5.8935 -5.5126 0.7152 H 0 0 0 0 0 0 6.5225 -0.7287 -0.4972 H 0 0 0 0 0 0 3.0361 -1.9447 0.1036 H 0 0 0 0 0 0 1.3401 -1.8786 -1.0731 H 0 0 0 0 0 0 -0.9785 -1.0240 -1.0752 H 0 0 0 0 0 0 2.8247 2.1815 -0.9449 H 0 0 0 0 0 0 -0.9814 4.7707 -1.1205 H 0 0 0 0 0 0 -0.9573 3.6179 -2.4453 H 0 0 0 0 0 0 -1.7568 2.9551 0.4580 H 0 0 0 0 0 0 -2.8845 3.1697 -0.8710 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00887730 > -22.7671 > 7.59224e-05 > 1 > ZINC00887730-473 $$$$ ZINC00892841 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.0684 2.7608 0.8679 C 0 0 0 0 0 0 -0.0226 1.6948 0.9942 C 0 0 0 0 0 0 0.1517 0.8103 1.8320 O 0 0 0 0 0 0 -1.1191 1.7670 0.1904 N 0 0 0 0 0 0 -1.2128 2.8082 -0.8414 C 0 0 0 0 0 0 -2.1628 0.7863 0.2296 C 0 0 0 0 0 0 -2.6623 0.2396 -0.9751 C 0 0 0 0 0 0 -3.7037 -0.7078 -0.9595 C 0 0 0 0 0 0 -4.2757 -1.1215 0.2661 C 0 0 0 0 0 0 -3.7761 -0.5828 1.4692 C 0 0 0 0 0 0 -2.7362 0.3657 1.4527 C 0 0 0 0 0 0 -5.3142 -2.0843 0.3689 N 0 0 0 0 0 0 -6.1683 -2.5386 -0.5672 C 0 0 0 0 0 0 -6.1915 -2.1586 -1.7375 O 0 0 0 0 0 0 -7.1863 -3.5920 -0.1004 C 0 0 2 0 0 0 -8.0861 -3.0007 0.9763 C 0 0 0 0 0 0 -9.1796 -2.1769 0.6321 C 0 0 0 0 0 0 -9.9950 -1.6298 1.6415 C 0 0 0 0 0 0 -9.7204 -1.9053 2.9950 C 0 0 0 0 0 0 -8.6315 -2.7295 3.3399 C 0 0 0 0 0 0 -7.8146 -3.2829 2.3352 C 0 0 0 0 0 0 -6.7539 -4.0785 2.6983 O 0 0 0 0 0 0 -6.2823 -5.0053 1.7989 C 0 0 0 0 0 0 -6.4591 -4.8299 0.4067 C 0 0 0 0 0 0 -5.9616 -5.7959 -0.4945 C 0 0 0 0 0 0 -5.2819 -6.9293 -0.0083 C 0 0 0 0 0 0 -5.0992 -7.1001 1.3776 C 0 0 0 0 0 0 -5.5980 -6.1389 2.2782 C 0 0 0 0 0 0 1.9064 2.5185 1.5220 H 0 0 0 0 0 0 1.4501 2.8144 -0.1513 H 0 0 0 0 0 0 0.6896 3.7386 1.1638 H 0 0 0 0 0 0 -0.5137 2.6088 -1.6544 H 0 0 0 0 0 0 -2.2147 2.8635 -1.2685 H 0 0 0 0 0 0 -1.0071 3.7998 -0.4378 H 0 0 0 0 0 0 -2.2419 0.5297 -1.9266 H 0 0 0 0 0 0 -4.0395 -1.1109 -1.9028 H 0 0 0 0 0 0 -4.1887 -0.8878 2.4199 H 0 0 0 0 0 0 -2.3799 0.7664 2.3910 H 0 0 0 0 0 0 -5.4750 -2.4665 1.2894 H 0 0 0 0 0 0 -7.8087 -3.8819 -0.9481 H 0 0 0 0 0 0 -9.3900 -1.9572 -0.4053 H 0 0 0 0 0 0 -10.8302 -0.9968 1.3772 H 0 0 0 0 0 0 -10.3453 -1.4850 3.7696 H 0 0 0 0 0 0 -8.4225 -2.9415 4.3783 H 0 0 0 0 0 0 -6.0933 -5.6657 -1.5596 H 0 0 0 0 0 0 -4.8980 -7.6666 -0.6990 H 0 0 0 0 0 0 -4.5760 -7.9686 1.7508 H 0 0 0 0 0 0 -5.4579 -6.2713 3.3411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00892841 > 15_ANS_13_16_24_40 > 32.6327 > 7.50689e-05 > 1 > 15_ANS_13_16_24_40 > 15_ANS_13_16_24_40 > ZINC00892841-474 $$$$ ZINC00896952 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.5992 1.3234 2.8668 C 0 0 0 0 0 0 -0.7908 1.9235 1.7350 C 0 0 0 0 0 0 0.0314 1.1000 0.9389 C 0 0 0 0 0 0 0.7930 1.6603 -0.1044 C 0 0 0 0 0 0 0.7318 3.0445 -0.3572 C 0 0 0 0 0 0 -0.0932 3.8757 0.4298 C 0 0 0 0 0 0 -0.8479 3.3097 1.4809 C 0 0 0 0 0 0 -0.1531 5.3092 0.1534 C 0 0 0 0 0 0 0.9517 6.0450 -0.0118 N 0 0 0 0 0 0 0.5233 7.3320 -0.2361 N 0 0 0 0 0 0 -0.8080 7.2742 -0.1999 C 0 0 0 0 0 0 -1.2868 6.0354 0.0242 N 0 0 0 0 0 0 -2.6743 5.6046 0.0968 C 0 0 0 0 0 0 -1.8772 8.6614 -0.4265 S 0 0 0 0 0 0 -0.6393 9.9920 -0.5018 C 0 0 0 0 0 0 -1.2741 11.3626 -0.6793 C 0 0 0 0 0 0 -1.3362 12.2370 0.3504 C 0 0 0 0 0 0 -1.9478 13.5582 0.2333 C 0 0 0 0 0 0 -2.0127 14.3678 1.1520 O 0 0 0 0 0 0 -2.4553 13.8597 -0.9739 N 0 0 0 0 0 0 -2.8801 14.7682 -1.0640 H 0 0 0 0 0 0 -2.4350 13.0103 -2.1054 C 0 0 0 0 0 0 -1.8433 11.7323 -1.9954 C 0 0 0 0 0 0 -1.8200 10.8889 -3.1299 C 0 0 0 0 0 0 -2.3819 11.3188 -4.3483 C 0 0 0 0 0 0 -2.9702 12.5945 -4.4453 C 0 0 0 0 0 0 -2.9977 13.4434 -3.3228 C 0 0 0 0 0 0 -1.0166 1.3286 3.7884 H 0 0 0 0 0 0 -2.5154 1.8898 3.0361 H 0 0 0 0 0 0 -1.8781 0.2932 2.6431 H 0 0 0 0 0 0 0.0874 0.0374 1.1287 H 0 0 0 0 0 0 1.4280 1.0292 -0.7094 H 0 0 0 0 0 0 1.3212 3.4742 -1.1550 H 0 0 0 0 0 0 -1.4651 3.9455 2.0988 H 0 0 0 0 0 0 -3.0536 5.7613 1.1065 H 0 0 0 0 0 0 -3.2833 6.1749 -0.6048 H 0 0 0 0 0 0 -2.7600 4.5496 -0.1635 H 0 0 0 0 0 0 -0.0795 9.9697 0.4343 H 0 0 0 0 0 0 0.0857 9.8099 -1.2960 H 0 0 0 0 0 0 -0.9279 11.9608 1.3108 H 0 0 0 0 0 0 -1.3787 9.9049 -3.0807 H 0 0 0 0 0 0 -2.3616 10.6667 -5.2097 H 0 0 0 0 0 0 -3.4003 12.9213 -5.3811 H 0 0 0 0 0 0 -3.4501 14.4209 -3.4052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00896952 > 2.68312 > 0.000111943 > 1 > ZINC00896952-475 $$$$ ZINC00896955 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -11.5114 -1.5682 -0.0500 C 0 0 0 0 0 0 -10.6584 -0.4315 0.4745 C 0 0 0 0 0 0 -11.1839 0.4704 1.4220 C 0 0 0 0 0 0 -10.3917 1.5306 1.9026 C 0 0 0 0 0 0 -9.0700 1.6884 1.4420 C 0 0 0 0 0 0 -8.5317 0.7830 0.5014 C 0 0 0 0 0 0 -9.3337 -0.2724 0.0171 C 0 0 0 0 0 0 -7.1595 0.9289 0.0212 C 0 0 0 0 0 0 -6.8577 0.8954 -1.2812 N 0 0 0 0 0 0 -5.4977 1.0760 -1.3635 N 0 0 0 0 0 0 -5.0786 1.1928 -0.1045 C 0 0 0 0 0 0 -6.0689 1.0970 0.8036 N 0 0 0 0 0 0 -5.9731 1.1511 2.2541 C 0 0 0 0 0 0 -3.3982 1.4532 0.3693 S 0 0 0 0 0 0 -2.6082 1.3130 -1.2737 C 0 0 0 0 0 0 -1.0861 1.4583 -1.2673 C 0 0 0 0 0 0 -0.4571 1.1760 -2.2832 O 0 0 0 0 0 0 -0.5278 1.8884 -0.1221 N 0 0 0 0 0 0 0.8388 2.1222 0.1966 C 0 0 0 0 0 0 1.1684 2.2414 1.5645 C 0 0 0 0 0 0 2.4970 2.4877 1.9623 C 0 0 0 0 0 0 3.5082 2.6246 0.9929 C 0 0 0 0 0 0 3.1901 2.5189 -0.3733 C 0 0 0 0 0 0 1.8624 2.2716 -0.7724 C 0 0 0 0 0 0 4.1634 2.6609 -1.3032 F 0 0 0 0 0 0 -11.2317 -1.8248 -1.0723 H 0 0 0 0 0 0 -11.3848 -2.4534 0.5735 H 0 0 0 0 0 0 -12.5672 -1.2956 -0.0505 H 0 0 0 0 0 0 -12.1979 0.3567 1.7788 H 0 0 0 0 0 0 -10.8010 2.2258 2.6214 H 0 0 0 0 0 0 -8.4725 2.5112 1.8059 H 0 0 0 0 0 0 -8.9235 -0.9581 -0.7113 H 0 0 0 0 0 0 -5.9952 2.1896 2.5841 H 0 0 0 0 0 0 -6.8010 0.6083 2.7105 H 0 0 0 0 0 0 -5.0440 0.6894 2.5885 H 0 0 0 0 0 0 -3.0178 2.0743 -1.9385 H 0 0 0 0 0 0 -2.8562 0.3438 -1.7082 H 0 0 0 0 0 0 -1.1936 2.0087 0.6276 H 0 0 0 0 0 0 0.4055 2.1390 2.3230 H 0 0 0 0 0 0 2.7416 2.5720 3.0111 H 0 0 0 0 0 0 4.5290 2.8143 1.2905 H 0 0 0 0 0 0 1.6585 2.2088 -1.8303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 M END > ZINC00896955 > 1.32918 > 9.45715e-05 > 1 > ZINC00896955-476 $$$$ ZINC00897332 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.3290 1.1794 0.7083 C 0 0 0 0 0 0 1.0389 1.8859 0.9639 C 0 0 0 0 0 0 0.8988 2.9454 1.7653 N 0 0 0 0 0 0 -0.4516 3.2775 1.7237 N 0 0 0 0 0 0 -1.0308 2.3959 0.8999 C 0 0 0 0 0 0 -0.1313 1.5259 0.4162 N 0 0 0 0 0 0 -0.3629 0.4599 -0.4770 C 0 0 0 0 0 0 0.0390 0.5701 -1.8249 C 0 0 0 0 0 0 -0.1883 -0.4969 -2.7158 C 0 0 0 0 0 0 -0.8159 -1.6735 -2.2614 C 0 0 0 0 0 0 -1.2172 -1.7842 -0.9155 C 0 0 0 0 0 0 -0.9906 -0.7190 -0.0223 C 0 0 0 0 0 0 -2.7429 2.3557 0.4777 S 0 0 0 0 0 0 -3.3180 3.7777 1.4703 C 0 0 0 0 0 0 -4.8169 4.0644 1.3697 C 0 0 0 0 0 0 -5.2908 4.9859 2.0283 O 0 0 0 0 0 0 -5.5262 3.2680 0.5530 N 0 0 0 0 0 0 -6.9140 3.2498 0.2418 C 0 0 0 0 0 0 -7.8368 4.2368 0.6690 C 0 0 0 0 0 0 -9.1956 4.1442 0.3095 C 0 0 0 0 0 0 -9.6474 3.0710 -0.4805 C 0 0 0 0 0 0 -8.7363 2.0896 -0.9131 C 0 0 0 0 0 0 -7.3769 2.1778 -0.5562 C 0 0 0 0 0 0 -6.2831 0.9562 -1.1074 Cl 0 0 0 0 0 0 2.6342 1.3193 -0.3284 H 0 0 0 0 0 0 3.1097 1.5765 1.3575 H 0 0 0 0 0 0 2.2214 0.1131 0.9071 H 0 0 0 0 0 0 0.5160 1.4727 -2.1797 H 0 0 0 0 0 0 0.1156 -0.4118 -3.7493 H 0 0 0 0 0 0 -0.9929 -2.4907 -2.9465 H 0 0 0 0 0 0 -1.7019 -2.6855 -0.5686 H 0 0 0 0 0 0 -1.3031 -0.8078 1.0085 H 0 0 0 0 0 0 -3.0744 3.6047 2.5192 H 0 0 0 0 0 0 -2.7776 4.6731 1.1612 H 0 0 0 0 0 0 -4.9785 2.5412 0.1099 H 0 0 0 0 0 0 -7.5309 5.0788 1.2705 H 0 0 0 0 0 0 -9.8907 4.9021 0.6420 H 0 0 0 0 0 0 -10.6902 3.0017 -0.7554 H 0 0 0 0 0 0 -9.0786 1.2654 -1.5213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 M END > ZINC00897332 > 0.803862 > 0.000116433 > 1 > ZINC00897332-477 $$$$ ZINC00902494 3D Structure written by MMmdl. 41 45 0 0 1 0 999 V2000 0.8121 -5.3789 -0.0347 C 0 0 0 0 0 0 1.5116 -4.1522 -0.0344 C 0 0 0 0 0 0 0.8160 -2.9234 -0.0204 C 0 0 0 0 0 0 -0.6006 -2.9380 -0.0067 C 0 0 0 0 0 0 -1.2742 -4.1596 -0.0072 C 0 0 0 0 0 0 -0.5968 -5.3908 -0.0210 C 0 0 0 0 0 0 -2.7621 -3.9735 0.0086 C 0 0 0 0 0 0 -2.9194 -2.4409 0.0194 C 0 0 0 0 0 0 -1.5579 -1.8794 0.0088 N 0 0 0 0 0 0 -1.3906 -0.5316 0.0146 C 0 0 0 0 0 0 -2.3649 0.2240 0.0289 O 0 0 0 0 0 0 0.0080 0.0836 0.0033 C 0 0 0 0 0 0 0.0570 1.9062 0.0116 S 0 0 0 0 0 0 1.8053 2.2192 -0.0038 C 0 0 0 0 0 0 2.1313 3.5162 0.0001 N 0 0 0 0 0 0 3.4858 3.6635 -0.0122 C 0 0 0 0 0 0 4.4061 2.5812 -0.0270 C 0 0 0 0 0 0 5.7224 3.1680 -0.0366 C 0 0 0 0 0 0 7.0447 2.6667 -0.0521 C 0 0 0 0 0 0 8.1509 3.5388 -0.0581 C 0 0 0 0 0 0 7.9524 4.9323 -0.0486 C 0 0 0 0 0 0 6.6469 5.4572 -0.0331 C 0 0 0 0 0 0 5.5400 4.5857 -0.0271 C 0 0 0 0 0 0 4.1753 4.8672 -0.0124 N 0 0 0 0 0 0 3.7469 5.7802 -0.0033 H 0 0 0 0 0 0 3.9520 1.3201 -0.0295 N 0 0 0 0 0 0 2.6183 1.1461 -0.0175 N 0 0 0 0 0 0 1.3586 -6.3110 -0.0455 H 0 0 0 0 0 0 2.5921 -4.1535 -0.0450 H 0 0 0 0 0 0 1.4112 -2.0269 -0.0209 H 0 0 0 0 0 0 -1.1408 -6.3243 -0.0211 H 0 0 0 0 0 0 -3.2130 -4.4221 -0.8773 H 0 0 0 0 0 0 -3.1956 -4.4328 0.8976 H 0 0 0 0 0 0 -3.4586 -2.1110 0.9090 H 0 0 0 0 0 0 -3.4768 -2.1004 -0.8549 H 0 0 0 0 0 0 0.5242 -0.2556 -0.8943 H 0 0 0 0 0 0 0.5422 -0.2642 0.8871 H 0 0 0 0 0 0 7.2031 1.5979 -0.0594 H 0 0 0 0 0 0 9.1538 3.1364 -0.0699 H 0 0 0 0 0 0 8.8031 5.5987 -0.0532 H 0 0 0 0 0 0 6.5008 6.5277 -0.0259 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 27 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 26 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 M END > ZINC00902494 > 35.175 > 0.000102555 > 1 > ZINC00902494-478 $$$$ ZINC00902496 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 0.8936 14.7316 -1.3266 C 0 0 0 0 0 0 0.4115 14.0807 -0.0147 C 0 0 1 0 0 0 1.1871 14.1990 0.7451 H 0 0 0 0 0 0 -0.8940 14.7333 0.4976 C 0 0 0 0 0 0 -1.9073 13.6414 0.3303 C 0 0 0 0 0 0 -3.2940 13.7571 0.5269 C 0 0 0 0 0 0 -4.1004 12.6281 0.2782 C 0 0 0 0 0 0 -3.5167 11.4230 -0.1720 C 0 0 0 0 0 0 -2.1215 11.3256 -0.3663 C 0 0 0 0 0 0 -1.3119 12.4526 -0.0855 C 0 0 0 0 0 0 0.0969 12.6460 -0.1956 N 0 0 0 0 0 0 1.0911 11.7179 -0.2423 C 0 0 0 0 0 0 2.2763 12.0551 -0.2881 O 0 0 0 0 0 0 0.7673 10.2236 -0.2005 C 0 0 0 0 0 0 2.1940 9.1320 0.1110 S 0 0 0 0 0 0 1.4384 7.5255 0.0540 C 0 0 0 0 0 0 2.2833 6.5132 0.2777 N 0 0 0 0 0 0 1.6226 5.3231 0.2161 C 0 0 0 0 0 0 0.2327 5.1950 -0.0487 C 0 0 0 0 0 0 -0.0564 3.7832 -0.0247 C 0 0 0 0 0 0 -1.2149 2.9927 -0.2063 C 0 0 0 0 0 0 -1.1562 1.5882 -0.1147 C 0 0 0 0 0 0 0.0669 0.9485 0.1611 C 0 0 0 0 0 0 1.2345 1.7117 0.3460 C 0 0 0 0 0 0 1.1767 3.1164 0.2546 C 0 0 0 0 0 0 2.1846 4.0680 0.3975 N 0 0 0 0 0 0 3.1574 3.8923 0.5976 H 0 0 0 0 0 0 -0.5102 6.2911 -0.2566 N 0 0 0 0 0 0 0.1174 7.4795 -0.2018 N 0 0 0 0 0 0 0.1512 14.6245 -2.1183 H 0 0 0 0 0 0 1.0833 15.7961 -1.1884 H 0 0 0 0 0 0 1.8223 14.2819 -1.6793 H 0 0 0 0 0 0 -1.1790 15.6215 -0.0675 H 0 0 0 0 0 0 -0.8184 15.0020 1.5519 H 0 0 0 0 0 0 -3.7336 14.6889 0.8524 H 0 0 0 0 0 0 -5.1699 12.6888 0.4190 H 0 0 0 0 0 0 -4.1453 10.5684 -0.3773 H 0 0 0 0 0 0 -1.7340 10.3924 -0.7395 H 0 0 0 0 0 0 0.3364 9.9453 -1.1615 H 0 0 0 0 0 0 0.0413 10.0379 0.5905 H 0 0 0 0 0 0 -2.1565 3.4784 -0.4182 H 0 0 0 0 0 0 -2.0525 1.0015 -0.2566 H 0 0 0 0 0 0 0.1086 -0.1291 0.2307 H 0 0 0 0 0 0 2.1704 1.2150 0.5574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 29 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 M END > ZINC00902496 > 2_S_11_4_1_3 > 39.8653 > 7.99661e-05 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC00902496-479 $$$$ ZINC00902497 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -11.2397 7.5576 -1.2667 C 0 0 0 0 0 0 -10.4270 7.6732 0.0385 C 0 0 2 0 0 0 -10.8985 7.0545 0.8051 H 0 0 0 0 0 0 -10.3660 9.1342 0.5428 C 0 0 0 0 0 0 -8.9223 9.4951 0.3626 C 0 0 0 0 0 0 -8.3541 10.7670 0.5482 C 0 0 0 0 0 0 -6.9781 10.9283 0.2881 C 0 0 0 0 0 0 -6.2068 9.8338 -0.1623 C 0 0 0 0 0 0 -6.7951 8.5633 -0.3455 C 0 0 0 0 0 0 -8.1706 8.3984 -0.0533 C 0 0 0 0 0 0 -9.0197 7.2566 -0.1510 N 0 0 0 0 0 0 -8.6858 5.9380 -0.1935 C 0 0 0 0 0 0 -9.5526 5.0618 -0.2280 O 0 0 0 0 0 0 -7.2201 5.5019 -0.1605 C 0 0 0 0 0 0 -6.9485 3.7274 0.1581 S 0 0 0 0 0 0 -5.1773 3.6152 0.0881 C 0 0 0 0 0 0 -4.6956 2.3882 0.3145 N 0 0 0 0 0 0 -3.3349 2.3934 0.2425 C 0 0 0 0 0 0 -2.5550 3.5482 -0.0342 C 0 0 0 0 0 0 -1.1784 3.1214 -0.0185 C 0 0 0 0 0 0 0.0710 3.7547 -0.2129 C 0 0 0 0 0 0 1.2741 3.0270 -0.1267 C 0 0 0 0 0 0 1.2475 1.6485 0.1564 C 0 0 0 0 0 0 0.0176 0.9941 0.3541 C 0 0 0 0 0 0 -1.1861 1.7211 0.2681 C 0 0 0 0 0 0 -2.5045 1.2972 0.4233 N 0 0 0 0 0 0 -2.8176 0.3611 0.6307 H 0 0 0 0 0 0 -3.1592 4.7262 -0.2437 N 0 0 0 0 0 0 -4.5024 4.7492 -0.1787 N 0 0 0 0 0 0 -11.2957 6.5253 -1.6137 H 0 0 0 0 0 0 -12.2628 7.9049 -1.1225 H 0 0 0 0 0 0 -10.7942 8.1524 -2.0649 H 0 0 0 0 0 0 -10.6298 9.2029 1.5987 H 0 0 0 0 0 0 -11.0113 9.8090 -0.0210 H 0 0 0 0 0 0 -8.9563 11.6028 0.8740 H 0 0 0 0 0 0 -6.5149 11.8955 0.4204 H 0 0 0 0 0 0 -5.1567 9.9719 -0.3763 H 0 0 0 0 0 0 -6.1670 7.7723 -0.7194 H 0 0 0 0 0 0 -6.7015 6.0527 0.6236 H 0 0 0 0 0 0 -6.7759 5.7404 -1.1262 H 0 0 0 0 0 0 0.0974 4.8127 -0.4306 H 0 0 0 0 0 0 2.2190 3.5290 -0.2785 H 0 0 0 0 0 0 2.1722 1.0930 0.2218 H 0 0 0 0 0 0 0.0035 -0.0643 0.5712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 29 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 M END > ZINC00902497 > 2_R_11_4_1_3 > 39.8653 > 0.000117741 > 1 > 2_R_11_4_1_3 > 2_R_11_4_1_3 > ZINC00902497-480 $$$$ ZINC00903059 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.8977 -1.6934 -2.0818 C 0 0 0 0 0 0 -1.8416 -0.7367 -1.5652 C 0 0 0 0 0 0 -1.9711 0.6398 -1.7882 C 0 0 0 0 0 0 -0.9815 1.4978 -1.2976 C 0 0 0 0 0 0 0.1269 0.9846 -0.5934 C 0 0 0 0 0 0 1.0859 1.9111 -0.1230 C 0 0 0 0 0 0 2.2262 1.4884 0.5930 C 0 0 0 0 0 0 2.3666 0.0968 0.8151 C 0 0 0 0 0 0 3.3414 -0.5558 1.4554 N 0 0 0 0 0 0 3.0114 -1.9160 1.3921 N 0 0 0 0 0 0 1.8570 -2.0318 0.7229 C 0 0 0 0 0 0 1.4685 -0.7911 0.3736 N 0 0 0 0 0 0 0.3140 -0.4117 -0.3407 C 0 0 0 0 0 0 -0.7268 -1.2365 -0.8618 C 0 0 0 0 0 0 1.0947 -3.5967 0.4039 S 0 0 0 0 0 0 2.0459 -4.6336 1.5714 C 0 0 0 0 0 0 1.5998 -6.0945 1.6369 C 0 0 0 0 0 0 2.0093 -6.8008 2.5540 O 0 0 0 0 0 0 0.7867 -6.5166 0.6521 N 0 0 0 0 0 0 0.2089 -7.7945 0.4201 C 0 0 0 0 0 0 -0.3965 -8.0050 -0.8381 C 0 0 0 0 0 0 -1.0021 -9.2396 -1.1433 C 0 0 0 0 0 0 -1.0131 -10.2739 -0.1907 C 0 0 0 0 0 0 -0.4205 -10.0726 1.0685 C 0 0 0 0 0 0 0.1863 -8.8393 1.3771 C 0 0 0 0 0 0 -1.5965 -11.4588 -0.4850 F 0 0 0 0 0 0 3.2589 2.4729 1.1036 C 0 0 0 0 0 0 -3.1874 -2.4008 -1.3041 H 0 0 0 0 0 0 -3.7945 -1.1619 -2.4019 H 0 0 0 0 0 0 -2.5133 -2.2561 -2.9329 H 0 0 0 0 0 0 -2.8180 1.0404 -2.3273 H 0 0 0 0 0 0 -1.0788 2.5608 -1.4651 H 0 0 0 0 0 0 0.9469 2.9656 -0.3117 H 0 0 0 0 0 0 -0.7174 -2.3017 -0.7412 H 0 0 0 0 0 0 3.1014 -4.6149 1.2977 H 0 0 0 0 0 0 1.9683 -4.2070 2.5724 H 0 0 0 0 0 0 0.5833 -5.8012 -0.0305 H 0 0 0 0 0 0 -0.3983 -7.2242 -1.5843 H 0 0 0 0 0 0 -1.4600 -9.3985 -2.1081 H 0 0 0 0 0 0 -0.4337 -10.8670 1.7997 H 0 0 0 0 0 0 0.6208 -8.7218 2.3581 H 0 0 0 0 0 0 4.2349 2.2485 0.6721 H 0 0 0 0 0 0 2.9970 3.4996 0.8485 H 0 0 0 0 0 0 3.3430 2.3978 2.1882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00903059 > 25.0334 > 8.60144e-05 > 1 > ZINC00903059-481 $$$$ ZINC00903075 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.0769 5.5079 3.1936 C 0 0 0 0 0 0 -0.7373 4.3520 4.1135 C 0 0 0 0 0 0 -0.4735 4.5858 5.4687 C 0 0 0 0 0 0 -0.1606 3.4988 6.2913 C 0 0 0 0 0 0 -0.1113 2.1920 5.7640 C 0 0 0 0 0 0 0.2119 1.1419 6.6542 C 0 0 0 0 0 0 0.2849 -0.1973 6.2150 C 0 0 0 0 0 0 0.0197 -0.4401 4.8453 C 0 0 0 0 0 0 0.0222 -1.6016 4.1842 N 0 0 0 0 0 0 -0.3031 -1.2982 2.8554 N 0 0 0 0 0 0 -0.4883 0.0256 2.7656 C 0 0 0 0 0 0 -0.2874 0.5434 3.9919 N 0 0 0 0 0 0 -0.3704 1.8938 4.3884 C 0 0 0 0 0 0 -0.6829 3.0406 3.5993 C 0 0 0 0 0 0 -0.9188 0.8301 1.2495 S 0 0 0 0 0 0 -0.9729 -0.6182 0.1346 C 0 0 0 0 0 0 -1.3275 -0.2958 -1.3180 C 0 0 0 0 0 0 -1.3755 -1.2110 -2.1352 O 0 0 0 0 0 0 -1.5675 0.9937 -1.6058 N 0 0 0 0 0 0 -1.9160 1.6235 -2.8296 C 0 0 0 0 0 0 -2.0897 0.9521 -4.0649 C 0 0 0 0 0 0 -2.4369 1.6782 -5.2216 C 0 0 0 0 0 0 -2.6132 3.0737 -5.1565 C 0 0 0 0 0 0 -2.4416 3.7446 -3.9306 C 0 0 0 0 0 0 -2.0948 3.0210 -2.7744 C 0 0 0 0 0 0 -1.9307 3.6715 -1.5962 F 0 0 0 0 0 0 0.6305 -1.3300 7.1604 C 0 0 0 0 0 0 -0.2276 5.7399 2.5504 H 0 0 0 0 0 0 -1.9284 5.2573 2.5599 H 0 0 0 0 0 0 -1.3322 6.4049 3.7587 H 0 0 0 0 0 0 -0.5083 5.5852 5.8791 H 0 0 0 0 0 0 0.0436 3.6746 7.3377 H 0 0 0 0 0 0 0.4081 1.3641 7.6930 H 0 0 0 0 0 0 -0.8966 2.9658 2.5513 H 0 0 0 0 0 0 -1.7038 -1.3349 0.5108 H 0 0 0 0 0 0 -0.0026 -1.1161 0.1444 H 0 0 0 0 0 0 -1.4844 1.6206 -0.8161 H 0 0 0 0 0 0 -1.9634 -0.1159 -4.1546 H 0 0 0 0 0 0 -2.5678 1.1592 -6.1606 H 0 0 0 0 0 0 -2.8795 3.6281 -6.0450 H 0 0 0 0 0 0 -2.5750 4.8144 -3.8723 H 0 0 0 0 0 0 -0.1829 -2.0558 7.1874 H 0 0 0 0 0 0 1.5299 -1.8421 6.8172 H 0 0 0 0 0 0 0.8046 -0.9694 8.1741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00903075 > 22.9037 > 0.000111042 > 1 > ZINC00903075-482 $$$$ ZINC00904188 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -9.9668 3.3685 -2.4934 C 0 0 0 0 0 0 -9.4820 3.4297 -1.1603 O 0 0 0 0 0 0 -8.2175 2.9468 -0.9053 C 0 0 0 0 0 0 -7.7727 2.9956 0.4295 C 0 0 0 0 0 0 -6.4941 2.5267 0.7862 C 0 0 0 0 0 0 -5.6311 1.9924 -0.1990 C 0 0 0 0 0 0 -6.0716 1.9469 -1.5377 C 0 0 0 0 0 0 -7.3511 2.4162 -1.8916 C 0 0 0 0 0 0 -4.3165 1.5209 0.0623 N 0 0 0 0 0 0 -3.6771 1.3099 1.2254 C 0 0 0 0 0 0 -4.1743 1.4645 2.3379 O 0 0 0 0 0 0 -2.2253 0.8426 1.1293 C 0 0 0 0 0 0 -1.6410 0.4854 -0.5572 S 0 0 0 0 0 0 0.1044 0.6397 -0.4054 C 0 0 0 0 0 0 0.7994 1.8778 -0.4207 C 0 0 0 0 0 0 0.4331 3.2833 -0.5710 C 0 0 0 0 0 0 1.5354 4.0979 -0.4767 C 0 0 0 0 0 0 3.0386 3.2639 -0.2372 S 0 0 0 0 0 0 2.2075 1.7185 -0.2385 C 0 0 0 0 0 0 2.8757 0.5438 -0.0733 N 0 0 0 0 0 0 2.0657 -0.5092 -0.0912 C 0 0 0 0 0 0 0.7463 -0.5293 -0.2373 N 0 0 0 0 0 0 -0.9378 3.7274 -0.7886 C 0 0 0 0 0 0 -1.5467 3.5643 -2.0499 C 0 0 0 0 0 0 -2.8663 4.0094 -2.2616 C 0 0 0 0 0 0 -3.5783 4.6249 -1.2139 C 0 0 0 0 0 0 -2.9706 4.7939 0.0452 C 0 0 0 0 0 0 -1.6506 4.3500 0.2560 C 0 0 0 0 0 0 -9.3512 3.9637 -3.1690 H 0 0 0 0 0 0 -10.0114 2.3401 -2.8547 H 0 0 0 0 0 0 -10.9782 3.7732 -2.5270 H 0 0 0 0 0 0 -8.4221 3.4003 1.1918 H 0 0 0 0 0 0 -6.2009 2.5969 1.8222 H 0 0 0 0 0 0 -5.4284 1.5503 -2.3095 H 0 0 0 0 0 0 -7.6437 2.3586 -2.9283 H 0 0 0 0 0 0 -3.7466 1.3161 -0.7463 H 0 0 0 0 0 0 -2.0903 -0.0466 1.7452 H 0 0 0 0 0 0 -1.5976 1.6226 1.5601 H 0 0 0 0 0 0 1.5454 5.1764 -0.5494 H 0 0 0 0 0 0 2.5402 -1.4711 0.0372 H 0 0 0 0 0 0 -1.0016 3.0970 -2.8574 H 0 0 0 0 0 0 -3.3320 3.8815 -3.2280 H 0 0 0 0 0 0 -4.5939 4.9602 -1.3713 H 0 0 0 0 0 0 -3.5201 5.2598 0.8507 H 0 0 0 0 0 0 -1.1890 4.4846 1.2236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00904188 > -47.0433 > 0.000128165 > 1 > ZINC00904188-483 $$$$ ZINC00904220 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -6.0851 0.7569 -5.2651 C 0 0 0 0 0 0 -4.6683 0.8263 -5.2080 O 0 0 0 0 0 0 -4.0903 1.9862 -4.7393 C 0 0 0 0 0 0 -4.8211 3.1032 -4.2653 C 0 0 0 0 0 0 -4.1459 4.2437 -3.7917 C 0 0 0 0 0 0 -2.7399 4.2838 -3.7883 C 0 0 0 0 0 0 -1.9945 3.1872 -4.2668 C 0 0 0 0 0 0 -2.6814 2.0401 -4.7335 C 0 0 0 0 0 0 -0.5788 3.2902 -4.2002 N 0 0 0 0 0 0 0.3739 2.5481 -4.7893 C 0 0 0 0 0 0 0.1590 1.6356 -5.5829 O 0 0 0 0 0 0 1.8213 2.8924 -4.4400 C 0 0 0 0 0 0 2.0280 4.3277 -3.3397 S 0 0 0 0 0 0 3.5961 4.0302 -2.6007 C 0 0 0 0 0 0 3.8119 3.1365 -1.5183 C 0 0 0 0 0 0 2.9764 2.2704 -0.6908 C 0 0 0 0 0 0 3.7311 1.5771 0.2243 C 0 0 0 0 0 0 5.4309 1.9242 0.1787 S 0 0 0 0 0 0 5.1877 3.0535 -1.1421 C 0 0 0 0 0 0 6.2247 3.7329 -1.7050 N 0 0 0 0 0 0 5.8346 4.5258 -2.6971 C 0 0 0 0 0 0 4.6081 4.7052 -3.1725 N 0 0 0 0 0 0 1.5301 2.1762 -0.8456 C 0 0 0 0 0 0 0.6966 3.2205 -0.3951 C 0 0 0 0 0 0 -0.7019 3.1185 -0.5306 C 0 0 0 0 0 0 -1.2709 1.9682 -1.1105 C 0 0 0 0 0 0 -0.4412 0.9212 -1.5558 C 0 0 0 0 0 0 0.9570 1.0231 -1.4190 C 0 0 0 0 0 0 -6.5286 0.8436 -4.2724 H 0 0 0 0 0 0 -6.4964 1.5304 -5.9151 H 0 0 0 0 0 0 -6.3811 -0.2088 -5.6747 H 0 0 0 0 0 0 -5.9000 3.1085 -4.2508 H 0 0 0 0 0 0 -4.7096 5.0905 -3.4287 H 0 0 0 0 0 0 -2.2389 5.1662 -3.4172 H 0 0 0 0 0 0 -2.1451 1.1726 -5.0863 H 0 0 0 0 0 0 -0.2089 4.0268 -3.6162 H 0 0 0 0 0 0 2.3831 3.0665 -5.3578 H 0 0 0 0 0 0 2.2622 2.0177 -3.9620 H 0 0 0 0 0 0 3.3648 0.8684 0.9536 H 0 0 0 0 0 0 6.6161 5.0906 -3.1842 H 0 0 0 0 0 0 1.1293 4.1024 0.0548 H 0 0 0 0 0 0 -1.3388 3.9213 -0.1887 H 0 0 0 0 0 0 -2.3431 1.8914 -1.2244 H 0 0 0 0 0 0 -0.8783 0.0426 -2.0087 H 0 0 0 0 0 0 1.5879 0.2155 -1.7614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00904220 > -41.4526 > 0.000142347 > 1 > ZINC00904220-484 $$$$ ZINC00904230 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 1.6480 -3.8766 1.0711 C 0 0 0 0 0 0 1.7622 -4.9015 0.1123 C 0 0 0 0 0 0 2.9079 -5.7204 0.0894 C 0 0 0 0 0 0 3.9472 -5.5098 1.0180 C 0 0 0 0 0 0 3.8282 -4.4858 1.9800 C 0 0 0 0 0 0 2.6812 -3.6685 2.0051 C 0 0 0 0 0 0 5.1254 -6.3671 0.9988 C 0 0 0 0 0 0 5.1817 -7.6653 1.4446 C 0 0 0 0 0 0 6.7405 -8.4159 1.3049 S 0 0 0 0 0 0 7.4056 -6.9549 0.5961 C 0 0 0 0 0 0 6.4187 -5.9282 0.4824 C 0 0 0 0 0 0 6.9314 -4.7420 -0.1061 C 0 0 0 0 0 0 8.2137 -4.6441 -0.4973 N 0 0 0 0 0 0 9.0111 -5.6894 -0.3124 C 0 0 0 0 0 0 8.7094 -6.8720 0.2127 N 0 0 0 0 0 0 5.9702 -3.3050 -0.4300 S 0 0 0 0 0 0 5.1253 -3.7258 -1.9862 C 0 0 0 0 0 0 3.8250 -2.9646 -2.2426 C 0 0 0 0 0 0 3.1765 -3.2282 -3.2522 O 0 0 0 0 0 0 3.4716 -2.0524 -1.3210 N 0 0 0 0 0 0 2.3203 -1.2226 -1.2405 C 0 0 0 0 0 0 1.4262 -1.0024 -2.3158 C 0 0 0 0 0 0 0.3036 -0.1695 -2.1466 C 0 0 0 0 0 0 0.0584 0.4542 -0.9099 C 0 0 0 0 0 0 0.9673 0.2650 0.1625 C 0 0 0 0 0 0 2.0838 -0.5745 -0.0094 C 0 0 0 0 0 0 0.7764 0.8784 1.3799 O 0 0 0 0 0 0 -0.1490 1.9596 1.3532 C 0 0 0 0 0 0 -1.4070 1.5395 0.5771 C 0 0 0 0 0 0 -1.0581 1.2464 -0.7711 O 0 0 0 0 0 0 0.7703 -3.2456 1.0843 H 0 0 0 0 0 0 0.9728 -5.0557 -0.6094 H 0 0 0 0 0 0 2.9888 -6.5063 -0.6477 H 0 0 0 0 0 0 4.6174 -4.3256 2.7005 H 0 0 0 0 0 0 2.5923 -2.8827 2.7414 H 0 0 0 0 0 0 4.3672 -8.2338 1.8710 H 0 0 0 0 0 0 10.0337 -5.5652 -0.6375 H 0 0 0 0 0 0 4.8901 -4.7902 -1.9796 H 0 0 0 0 0 0 5.8106 -3.5600 -2.8174 H 0 0 0 0 0 0 4.1042 -2.0189 -0.5336 H 0 0 0 0 0 0 1.5770 -1.4596 -3.2818 H 0 0 0 0 0 0 -0.3787 -0.0146 -2.9690 H 0 0 0 0 0 0 2.7579 -0.7182 0.8218 H 0 0 0 0 0 0 -0.4064 2.2297 2.3774 H 0 0 0 0 0 0 0.3155 2.8340 0.8949 H 0 0 0 0 0 0 -1.8736 0.6672 1.0371 H 0 0 0 0 0 0 -2.1444 2.3423 0.5843 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC00904230 > -39.3954 > 8.55656e-05 > 1 > ZINC00904230-485 $$$$ ZINC00905423 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.1952 12.2994 2.0727 C 0 0 0 0 0 0 4.1194 13.1210 1.1890 C 0 0 0 0 0 0 4.4579 14.4327 1.5840 C 0 0 0 0 0 0 5.3104 15.2188 0.7877 C 0 0 0 0 0 0 5.8328 14.6941 -0.4076 C 0 0 0 0 0 0 5.5012 13.3866 -0.8088 C 0 0 0 0 0 0 4.6351 12.5904 -0.0203 C 0 0 0 0 0 0 4.2809 11.2569 -0.3651 N 0 0 0 0 0 0 4.3480 10.6137 -1.5434 C 0 0 0 0 0 0 4.7657 11.1070 -2.5877 O 0 0 0 0 0 0 3.8582 9.1656 -1.5508 C 0 0 0 0 0 0 2.8409 8.6986 -0.1047 S 0 0 0 0 0 0 2.4658 7.0329 -0.5528 C 0 0 0 0 0 0 3.0223 6.3874 -1.5760 N 0 0 0 0 0 0 2.4571 5.1354 -1.5693 N 0 0 0 0 0 0 1.5873 5.1223 -0.5535 C 0 0 0 0 0 0 1.5760 6.2881 0.1334 N 0 0 0 0 0 0 0.8083 6.6528 1.3139 C 0 0 0 0 0 0 0.7839 3.9426 -0.2312 C 0 0 0 0 0 0 -0.4847 3.8598 0.2880 C 0 0 0 0 0 0 -0.9298 2.5166 0.4714 C 0 0 0 0 0 0 0.0050 1.5907 0.0886 C 0 0 0 0 0 0 1.4535 2.3528 -0.5119 S 0 0 0 0 0 0 3.7106 11.4132 2.4439 H 0 0 0 0 0 0 2.8545 12.8736 2.9346 H 0 0 0 0 0 0 2.3135 11.9840 1.5138 H 0 0 0 0 0 0 4.0653 14.8460 2.5017 H 0 0 0 0 0 0 5.5660 16.2228 1.0946 H 0 0 0 0 0 0 6.4920 15.2922 -1.0196 H 0 0 0 0 0 0 5.9319 13.0134 -1.7256 H 0 0 0 0 0 0 3.8453 10.7147 0.3652 H 0 0 0 0 0 0 4.7305 8.5136 -1.6073 H 0 0 0 0 0 0 3.2798 9.0042 -2.4614 H 0 0 0 0 0 0 0.6837 5.7862 1.9631 H 0 0 0 0 0 0 1.3243 7.4244 1.8848 H 0 0 0 0 0 0 -0.1700 7.0271 1.0129 H 0 0 0 0 0 0 -1.1080 4.7067 0.5326 H 0 0 0 0 0 0 -1.9072 2.2809 0.8683 H 0 0 0 0 0 0 -0.0641 0.5120 0.1130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 M END > ZINC00905423 > -7.34836 > 5.01129e-05 > 1 > ZINC00905423-486 $$$$ ZINC00905562 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.2166 -4.1813 0.0695 C 0 0 0 0 0 0 0.2014 -2.7041 0.0514 N 0 0 0 0 0 0 1.3834 -2.0311 0.0494 C 0 0 0 0 0 0 2.4891 -2.5788 0.0614 O 0 0 0 0 0 0 1.2933 -0.5336 0.0316 C 0 0 0 0 0 0 2.4509 0.2751 0.0286 C 0 0 0 0 0 0 2.3300 1.6782 0.0119 C 0 0 0 0 0 0 1.0534 2.2724 -0.0016 C 0 0 0 0 0 0 -0.1010 1.4654 0.0013 C 0 0 0 0 0 0 0.0136 0.0601 0.0178 C 0 0 0 0 0 0 -1.1459 -0.7206 0.0203 N 0 0 0 0 0 0 -1.0479 -2.0174 0.0362 C 0 0 0 0 0 0 -2.5054 -3.1241 0.0402 S 0 0 0 0 0 0 -3.8614 -1.9118 0.0197 C 0 0 0 0 0 0 -5.2620 -2.5236 0.0108 C 0 0 0 0 0 0 -5.4079 -3.7433 0.0575 O 0 0 0 0 0 0 -6.2761 -1.6439 -0.0636 N 0 0 0 0 0 0 -7.6782 -1.8946 -0.1006 C 0 0 0 0 0 0 -8.2470 -3.0263 0.5333 C 0 0 0 0 0 0 -9.6375 -3.2344 0.5201 C 0 0 0 0 0 0 -10.4822 -2.3093 -0.1160 C 0 0 0 0 0 0 -9.9378 -1.1706 -0.7412 C 0 0 0 0 0 0 -8.5331 -0.9538 -0.7380 C 0 0 0 0 0 0 -8.0232 0.2005 -1.3839 C 0 0 0 0 0 0 -8.8903 1.1171 -2.0097 C 0 0 0 0 0 0 -10.2786 0.8939 -2.0018 C 0 0 0 0 0 0 -10.8008 -0.2490 -1.3697 C 0 0 0 0 0 0 1.2171 -4.6159 0.0813 H 0 0 0 0 0 0 -0.2858 -4.5650 0.9583 H 0 0 0 0 0 0 -0.2745 -4.5866 -0.8160 H 0 0 0 0 0 0 3.4310 -0.1812 0.0391 H 0 0 0 0 0 0 3.2162 2.2966 0.0098 H 0 0 0 0 0 0 0.9593 3.3485 -0.0141 H 0 0 0 0 0 0 -1.0763 1.9300 -0.0089 H 0 0 0 0 0 0 -3.7662 -1.2699 0.8958 H 0 0 0 0 0 0 -3.7480 -1.2819 -0.8630 H 0 0 0 0 0 0 -6.0149 -0.6786 -0.1749 H 0 0 0 0 0 0 -7.6301 -3.7488 1.0472 H 0 0 0 0 0 0 -10.0552 -4.1052 1.0041 H 0 0 0 0 0 0 -11.5494 -2.4778 -0.1187 H 0 0 0 0 0 0 -6.9649 0.4030 -1.4233 H 0 0 0 0 0 0 -8.4896 1.9922 -2.5008 H 0 0 0 0 0 0 -10.9436 1.5965 -2.4834 H 0 0 0 0 0 0 -11.8684 -0.4152 -1.3708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00905562 > 8.85517 > 0.000113797 > 1 > ZINC00905562-487 $$$$ ZINC00905707 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.1772 9.4602 -3.2682 C 0 0 0 0 0 0 -0.0323 9.2643 -2.2730 C 0 0 0 0 0 0 0.1099 7.8733 -2.0245 O 0 0 0 0 0 0 1.0988 7.4618 -1.1578 C 0 0 0 0 0 0 1.9772 8.3329 -0.4764 C 0 0 0 0 0 0 2.9585 7.8112 0.3840 C 0 0 0 0 0 0 3.0965 6.4227 0.5886 C 0 0 0 0 0 0 2.1978 5.5367 -0.0721 C 0 0 0 0 0 0 1.2240 6.0774 -0.9452 C 0 0 0 0 0 0 2.2174 4.0647 0.1017 C 0 0 0 0 0 0 3.3048 3.3884 0.2722 N 0 0 0 0 0 0 4.5025 3.9592 0.4079 N 0 0 0 0 0 0 4.7958 4.9526 1.3396 C 0 0 0 0 0 0 4.1207 6.0502 1.4708 N 0 0 0 0 0 0 5.9510 4.7248 2.2575 C 0 0 0 0 0 0 5.8566 5.0876 3.6202 C 0 0 0 0 0 0 6.9428 4.8668 4.4905 C 0 0 0 0 0 0 8.1286 4.2860 4.0037 C 0 0 0 0 0 0 8.2308 3.9273 2.6465 C 0 0 0 0 0 0 7.1462 4.1453 1.7727 C 0 0 0 0 0 0 9.1717 4.0744 4.8391 F 0 0 0 0 0 0 0.9824 3.2614 0.0781 C 0 0 0 0 0 0 -0.1347 3.6818 0.8226 C 0 0 0 0 0 0 -1.2950 2.8883 0.7688 C 0 0 0 0 0 0 -1.2795 1.7208 -0.0170 C 0 0 0 0 0 0 -0.2060 1.3184 -0.7269 N 0 0 0 0 0 0 0.9110 2.0744 -0.6764 C 0 0 0 0 0 0 -1.3251 10.5168 -3.4911 H 0 0 0 0 0 0 -0.9703 8.9446 -4.2062 H 0 0 0 0 0 0 -2.1122 9.0667 -2.8690 H 0 0 0 0 0 0 -0.2565 9.7958 -1.3468 H 0 0 0 0 0 0 0.8897 9.6735 -2.6891 H 0 0 0 0 0 0 1.9244 9.4037 -0.5969 H 0 0 0 0 0 0 3.6255 8.4924 0.8925 H 0 0 0 0 0 0 0.5469 5.4218 -1.4728 H 0 0 0 0 0 0 5.2684 3.3168 0.2771 H 0 0 0 0 0 0 4.9485 5.5341 4.0006 H 0 0 0 0 0 0 6.8698 5.1429 5.5319 H 0 0 0 0 0 0 9.1474 3.4894 2.2797 H 0 0 0 0 0 0 7.2514 3.8817 0.7309 H 0 0 0 0 0 0 -0.1101 4.5837 1.4177 H 0 0 0 0 0 0 -2.1812 3.1658 1.3198 H 0 0 0 0 0 0 -2.1556 1.0921 -0.0775 H 0 0 0 0 0 0 1.7495 1.7239 -1.2609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 M END > ZINC00905707 > 10.1267 > 0.000128797 > 1 > ZINC00905707-488 $$$$ ZINC00905711 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 7.2194 2.9305 -2.7703 C 0 0 0 0 0 0 6.6981 4.0208 -1.8327 C 0 0 0 0 0 0 5.2999 3.8358 -1.6671 O 0 0 0 0 0 0 4.6168 4.7110 -0.8508 C 0 0 0 0 0 0 5.2112 5.7938 -0.1664 C 0 0 0 0 0 0 4.4231 6.6364 0.6360 C 0 0 0 0 0 0 3.0351 6.4313 0.7796 C 0 0 0 0 0 0 2.4300 5.3219 0.1208 C 0 0 0 0 0 0 3.2360 4.4943 -0.6973 C 0 0 0 0 0 0 0.9909 4.9812 0.2347 C 0 0 0 0 0 0 0.0629 5.8788 0.3232 N 0 0 0 0 0 0 0.3166 7.1856 0.4319 N 0 0 0 0 0 0 1.1619 7.7444 1.3860 C 0 0 0 0 0 0 2.3808 7.3620 1.5992 N 0 0 0 0 0 0 0.6026 8.8435 2.2232 C 0 0 0 0 0 0 0.9166 8.9408 3.5912 C 0 0 0 0 0 0 0.3529 9.9865 4.3366 C 0 0 0 0 0 0 -0.4776 10.9029 3.8036 N 0 0 0 0 0 0 -0.7714 10.8107 2.4937 C 0 0 0 0 0 0 -0.2653 9.8006 1.6588 C 0 0 0 0 0 0 0.5336 3.6019 0.2462 C 0 0 0 0 0 0 -0.6278 3.2370 -0.3897 C 0 0 0 0 0 0 -0.8914 1.8407 -0.2501 C 0 0 0 0 0 0 0.0651 1.1844 0.4859 C 0 0 0 0 0 0 1.3219 2.2646 1.0365 S 0 0 0 0 0 0 6.7295 2.9861 -3.7425 H 0 0 0 0 0 0 8.2931 3.0313 -2.9284 H 0 0 0 0 0 0 7.0320 1.9393 -2.3569 H 0 0 0 0 0 0 6.9044 5.0028 -2.2613 H 0 0 0 0 0 0 7.2082 3.9520 -0.8705 H 0 0 0 0 0 0 6.2664 6.0053 -0.2422 H 0 0 0 0 0 0 4.8940 7.4647 1.1454 H 0 0 0 0 0 0 2.7935 3.6618 -1.2242 H 0 0 0 0 0 0 -0.4902 7.7711 0.2788 H 0 0 0 0 0 0 1.5782 8.2258 4.0595 H 0 0 0 0 0 0 0.5719 10.0898 5.3891 H 0 0 0 0 0 0 -1.4308 11.5684 2.0967 H 0 0 0 0 0 0 -0.5222 9.7977 0.6109 H 0 0 0 0 0 0 -1.2810 3.9008 -0.9382 H 0 0 0 0 0 0 -1.7625 1.3744 -0.6879 H 0 0 0 0 0 0 0.1099 0.1358 0.7435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC00905711 > -0.869384 > 6.98071e-05 > 1 > ZINC00905711-489 $$$$ ZINC00905712 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.8672 7.2232 1.9026 C 0 0 0 0 0 0 6.1438 5.9804 1.0550 C 0 0 0 0 0 0 5.0067 5.1322 1.1223 O 0 0 0 0 0 0 5.0377 3.9414 0.4297 C 0 0 0 0 0 0 6.1259 3.5026 -0.3564 C 0 0 0 0 0 0 6.0610 2.2656 -1.0203 C 0 0 0 0 0 0 4.9257 1.4350 -0.9210 C 0 0 0 0 0 0 3.8102 1.8801 -0.1527 C 0 0 0 0 0 0 3.8980 3.1224 0.5197 C 0 0 0 0 0 0 2.5492 1.1085 -0.0078 C 0 0 0 0 0 0 2.5250 -0.1831 0.0640 N 0 0 0 0 0 0 3.6191 -0.9266 -0.1050 N 0 0 0 0 0 0 4.4229 -0.8564 -1.2415 C 0 0 0 0 0 0 5.0018 0.2315 -1.6385 N 0 0 0 0 0 0 4.6486 -2.1011 -2.0271 C 0 0 0 0 0 0 3.5944 -3.0054 -2.2650 C 0 0 0 0 0 0 3.8521 -4.1699 -3.0107 C 0 0 0 0 0 0 5.1529 -4.3805 -3.4995 C 0 0 0 0 0 0 6.1666 -3.5210 -3.2857 N 0 0 0 0 0 0 5.9145 -2.4008 -2.5747 C 0 0 0 0 0 0 1.2314 1.7720 0.0826 C 0 0 0 0 0 0 0.2931 1.3500 1.0506 C 0 0 0 0 0 0 -0.9598 1.9920 1.1196 C 0 0 0 0 0 0 -1.2684 3.0394 0.2288 C 0 0 0 0 0 0 -0.3280 3.4509 -0.7367 C 0 0 0 0 0 0 0.9283 2.8169 -0.8164 C 0 0 0 0 0 0 -2.4729 3.6516 0.3003 F 0 0 0 0 0 0 4.9933 7.7601 1.5333 H 0 0 0 0 0 0 5.6795 6.9521 2.9417 H 0 0 0 0 0 0 6.7155 7.9074 1.8818 H 0 0 0 0 0 0 7.0268 5.4652 1.4364 H 0 0 0 0 0 0 6.3380 6.2762 0.0228 H 0 0 0 0 0 0 7.0233 4.0913 -0.4661 H 0 0 0 0 0 0 6.9043 1.9445 -1.6145 H 0 0 0 0 0 0 3.0734 3.4697 1.1246 H 0 0 0 0 0 0 3.5672 -1.8439 0.3131 H 0 0 0 0 0 0 2.6007 -2.8117 -1.8872 H 0 0 0 0 0 0 3.0687 -4.8850 -3.2135 H 0 0 0 0 0 0 5.3852 -5.2631 -4.0770 H 0 0 0 0 0 0 6.7562 -1.7393 -2.4276 H 0 0 0 0 0 0 0.5275 0.5474 1.7352 H 0 0 0 0 0 0 -1.6884 1.6838 1.8546 H 0 0 0 0 0 0 -0.5756 4.2529 -1.4162 H 0 0 0 0 0 0 1.6455 3.1312 -1.5617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00905712 > 20.8285 > 9.56257e-05 > 1 > ZINC00905712-490 $$$$ ZINC00905713 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 3.0454 -6.0087 2.6998 C 0 0 0 0 0 0 3.4387 -4.8191 1.8224 C 0 0 0 0 0 0 2.3079 -3.9708 1.6876 O 0 0 0 0 0 0 2.4343 -2.8291 0.9263 C 0 0 0 0 0 0 3.6216 -2.4333 0.2718 C 0 0 0 0 0 0 3.6503 -1.2432 -0.4752 C 0 0 0 0 0 0 2.5122 -0.4184 -0.5907 C 0 0 0 0 0 0 1.2988 -0.8236 0.0397 C 0 0 0 0 0 0 1.2933 -2.0168 0.8009 C 0 0 0 0 0 0 0.0310 -0.0542 -0.0418 C 0 0 0 0 0 0 0.0023 1.2403 -0.0508 N 0 0 0 0 0 0 1.1112 1.9785 -0.1100 N 0 0 0 0 0 0 2.0632 1.8446 -1.1191 C 0 0 0 0 0 0 2.6906 0.7390 -1.3641 N 0 0 0 0 0 0 2.3949 3.0399 -1.9426 C 0 0 0 0 0 0 1.3829 3.9167 -2.3815 C 0 0 0 0 0 0 1.7405 5.0352 -3.1560 C 0 0 0 0 0 0 3.0965 5.2279 -3.4714 C 0 0 0 0 0 0 4.0718 4.3938 -3.0648 N 0 0 0 0 0 0 3.7243 3.3172 -2.3270 C 0 0 0 0 0 0 -1.2610 -0.7164 -0.1038 C 0 0 0 0 0 0 -2.3550 -0.1942 0.5419 C 0 0 0 0 0 0 -3.5185 -0.9983 0.3465 C 0 0 0 0 0 0 -3.2843 -2.1000 -0.4400 C 0 0 0 0 0 0 -1.6227 -2.1833 -0.9706 S 0 0 0 0 0 0 2.7236 -5.6752 3.6865 H 0 0 0 0 0 0 2.2245 -6.5685 2.2512 H 0 0 0 0 0 0 3.8848 -6.6911 2.8325 H 0 0 0 0 0 0 3.7656 -5.1766 0.8447 H 0 0 0 0 0 0 4.2666 -4.2797 2.2853 H 0 0 0 0 0 0 4.5255 -3.0194 0.3281 H 0 0 0 0 0 0 4.5686 -0.9537 -0.9651 H 0 0 0 0 0 0 0.3911 -2.3298 1.3056 H 0 0 0 0 0 0 1.0026 2.9186 0.2396 H 0 0 0 0 0 0 0.3464 3.7365 -2.1342 H 0 0 0 0 0 0 0.9919 5.7280 -3.5107 H 0 0 0 0 0 0 3.4059 6.0751 -4.0656 H 0 0 0 0 0 0 4.5380 2.6745 -2.0230 H 0 0 0 0 0 0 -2.3646 0.7095 1.1347 H 0 0 0 0 0 0 -4.4732 -0.7423 0.7835 H 0 0 0 0 0 0 -3.9822 -2.8668 -0.7446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC00905713 > 20.1728 > 7.6207e-05 > 1 > ZINC00905713-491 $$$$ ZINC00905714 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.4341 2.5309 0.6115 C 0 0 0 0 0 0 -4.1312 1.8325 0.2185 C 0 0 0 0 0 0 -3.0504 2.5374 0.8116 O 0 0 0 0 0 0 -1.7689 2.0892 0.5778 C 0 0 0 0 0 0 -1.4501 0.9468 -0.1981 C 0 0 0 0 0 0 -0.1074 0.5610 -0.3825 C 0 0 0 0 0 0 0.9362 1.3092 0.2041 C 0 0 0 0 0 0 0.6227 2.4505 0.9721 C 0 0 0 0 0 0 -0.7205 2.8317 1.1563 C 0 0 0 0 0 0 2.3552 0.8896 0.0142 C 0 0 0 0 0 0 3.2588 1.8052 -0.1364 N 0 0 0 0 0 0 4.6295 1.5163 -0.2000 C 0 0 0 0 0 0 5.4731 2.5178 0.3281 C 0 0 0 0 0 0 6.8701 2.3654 0.3360 C 0 0 0 0 0 0 7.4438 1.2003 -0.1929 C 0 0 0 0 0 0 6.6215 0.2004 -0.7370 C 0 0 0 0 0 0 5.2127 0.3423 -0.7657 C 0 0 0 0 0 0 4.4244 -0.7557 -1.3812 C 0 0 0 0 0 0 3.2698 -1.1254 -0.9279 N 0 0 0 0 0 0 2.6353 -0.4734 0.0506 N 0 0 0 0 0 0 4.9203 -1.5194 -2.5477 C 0 0 0 0 0 0 5.5185 -0.8389 -3.6243 C 0 0 0 0 0 0 5.9658 -1.6055 -4.7125 C 0 0 0 0 0 0 5.8493 -2.9471 -4.7669 N 0 0 0 0 0 0 5.2684 -3.5851 -3.7316 C 0 0 0 0 0 0 4.7848 -2.9206 -2.5934 C 0 0 0 0 0 0 8.7875 1.0413 -0.1837 F 0 0 0 0 0 0 -5.5595 2.5409 1.6944 H 0 0 0 0 0 0 -5.4421 3.5642 0.2640 H 0 0 0 0 0 0 -6.2960 2.0239 0.1778 H 0 0 0 0 0 0 -4.0318 1.8264 -0.8681 H 0 0 0 0 0 0 -4.1494 0.7990 0.5678 H 0 0 0 0 0 0 -2.2179 0.3515 -0.6677 H 0 0 0 0 0 0 0.1154 -0.3029 -0.9925 H 0 0 0 0 0 0 1.4111 3.0362 1.4232 H 0 0 0 0 0 0 -0.9519 3.7065 1.7464 H 0 0 0 0 0 0 5.0407 3.4174 0.7421 H 0 0 0 0 0 0 7.5015 3.1376 0.7497 H 0 0 0 0 0 0 7.0942 -0.6838 -1.1384 H 0 0 0 0 0 0 1.9053 -1.0040 0.5041 H 0 0 0 0 0 0 5.6266 0.2363 -3.6291 H 0 0 0 0 0 0 6.4303 -1.1292 -5.5633 H 0 0 0 0 0 0 5.1887 -4.6591 -3.8135 H 0 0 0 0 0 0 4.3249 -3.4728 -1.7869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00905714 > 8.60251 > 9.29666e-05 > 1 > ZINC00905714-492 $$$$ ZINC00905715 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 10.9455 3.5933 -6.2214 C 0 0 0 0 0 0 9.5711 4.0033 -5.6899 C 0 0 0 0 0 0 9.5290 3.7241 -4.2981 O 0 0 0 0 0 0 8.3750 4.0201 -3.6064 C 0 0 0 0 0 0 8.3720 3.7388 -2.2259 C 0 0 0 0 0 0 7.2377 4.0058 -1.4347 C 0 0 0 0 0 0 6.0804 4.5620 -2.0219 C 0 0 0 0 0 0 6.0774 4.8523 -3.4031 C 0 0 0 0 0 0 7.2136 4.5831 -4.1915 C 0 0 0 0 0 0 4.8706 4.8385 -1.1927 C 0 0 0 0 0 0 4.2078 5.9278 -1.4218 N 0 0 0 0 0 0 3.1336 6.3464 -0.6247 C 0 0 0 0 0 0 2.9918 7.7459 -0.5023 C 0 0 0 0 0 0 1.9604 8.3097 0.2684 C 0 0 0 0 0 0 1.0492 7.4718 0.9276 C 0 0 0 0 0 0 1.1656 6.0778 0.8048 C 0 0 0 0 0 0 2.1912 5.4942 0.0232 C 0 0 0 0 0 0 2.2177 4.0156 -0.0717 C 0 0 0 0 0 0 3.3111 3.3315 -0.1394 N 0 0 0 0 0 0 4.5170 3.8941 -0.2315 N 0 0 0 0 0 0 0.9821 3.2142 -0.0803 C 0 0 0 0 0 0 -0.0758 3.5760 -0.9338 C 0 0 0 0 0 0 -1.2399 2.7868 -0.9057 C 0 0 0 0 0 0 -1.2860 1.6806 -0.0367 C 0 0 0 0 0 0 -0.2683 1.3342 0.7773 N 0 0 0 0 0 0 0.8527 2.0853 0.7517 C 0 0 0 0 0 0 0.0558 8.0053 1.6758 F 0 0 0 0 0 0 11.1241 2.5300 -6.0606 H 0 0 0 0 0 0 11.0257 3.7897 -7.2905 H 0 0 0 0 0 0 11.7387 4.1462 -5.7177 H 0 0 0 0 0 0 8.7938 3.4453 -6.2142 H 0 0 0 0 0 0 9.4107 5.0675 -5.8701 H 0 0 0 0 0 0 9.2566 3.3173 -1.7710 H 0 0 0 0 0 0 7.2772 3.7961 -0.3764 H 0 0 0 0 0 0 5.1981 5.2811 -3.8628 H 0 0 0 0 0 0 7.1667 4.8191 -5.2432 H 0 0 0 0 0 0 3.6923 8.3997 -1.0020 H 0 0 0 0 0 0 1.8695 9.3820 0.3580 H 0 0 0 0 0 0 0.4496 5.4581 1.3239 H 0 0 0 0 0 0 5.2728 3.2569 -0.0315 H 0 0 0 0 0 0 -0.0044 4.4307 -1.5915 H 0 0 0 0 0 0 -2.0827 3.0202 -1.5392 H 0 0 0 0 0 0 -2.1664 1.0565 0.0064 H 0 0 0 0 0 0 1.6458 1.7806 1.4195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 M END > ZINC00905715 > 6.15374 > 4.97503e-05 > 1 > ZINC00905715-493 $$$$ ZINC00906840 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.6427 2.0244 2.3029 C 0 0 0 0 0 0 -2.6577 2.0531 1.1721 C 0 0 0 0 0 0 -4.0334 2.0224 1.4847 C 0 0 0 0 0 0 -4.9975 2.0477 0.4606 C 0 0 0 0 0 0 -4.5894 2.1086 -0.8835 C 0 0 0 0 0 0 -3.2195 2.1404 -1.2045 C 0 0 0 0 0 0 -2.2406 2.1036 -0.1819 C 0 0 0 0 0 0 -0.8442 2.1539 -0.4455 N 0 0 0 0 0 0 -0.1578 1.8827 -1.5686 C 0 0 0 0 0 0 -0.6740 1.5316 -2.6280 O 0 0 0 0 0 0 1.3712 2.0309 -1.4785 C 0 0 2 0 0 0 1.5784 3.0052 -1.9215 H 0 0 0 0 0 0 2.0921 0.9529 -2.3110 C 0 0 0 0 0 0 1.9935 2.0370 0.2468 S 0 0 0 0 0 0 3.5902 2.7457 -0.0017 C 0 0 0 0 0 0 3.8761 3.6462 -0.9403 N 0 0 0 0 0 0 5.2129 3.9252 -0.7839 N 0 0 0 0 0 0 5.6341 3.1692 0.2357 C 0 0 0 0 0 0 4.6425 2.4239 0.7750 N 0 0 0 0 0 0 4.6836 1.5099 1.9058 C 0 0 0 0 0 0 7.0229 3.1881 0.6897 C 0 0 0 0 0 0 7.6690 4.4226 0.9157 C 0 0 0 0 0 0 9.0059 4.4555 1.3588 C 0 0 0 0 0 0 9.7057 3.2526 1.5747 C 0 0 0 0 0 0 9.0702 2.0174 1.3431 C 0 0 0 0 0 0 7.7331 1.9852 0.8999 C 0 0 0 0 0 0 -1.0518 2.9406 2.3086 H 0 0 0 0 0 0 -2.1308 1.9354 3.2737 H 0 0 0 0 0 0 -0.9694 1.1739 2.1902 H 0 0 0 0 0 0 -4.3594 1.9792 2.5138 H 0 0 0 0 0 0 -6.0495 2.0238 0.7057 H 0 0 0 0 0 0 -5.3262 2.1341 -1.6730 H 0 0 0 0 0 0 -2.9440 2.2011 -2.2465 H 0 0 0 0 0 0 -0.2528 2.3523 0.3470 H 0 0 0 0 0 0 1.7580 0.9634 -3.3496 H 0 0 0 0 0 0 3.1698 1.1124 -2.3240 H 0 0 0 0 0 0 1.9029 -0.0448 -1.9142 H 0 0 0 0 0 0 4.8388 0.4920 1.5483 H 0 0 0 0 0 0 5.4905 1.7820 2.5863 H 0 0 0 0 0 0 3.7466 1.5538 2.4610 H 0 0 0 0 0 0 7.1348 5.3468 0.7443 H 0 0 0 0 0 0 9.4948 5.4041 1.5288 H 0 0 0 0 0 0 10.7324 3.2782 1.9115 H 0 0 0 0 0 0 9.6108 1.0951 1.5002 H 0 0 0 0 0 0 7.2562 1.0345 0.7121 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00906840 > 11_S_14_9_13_12 > 0.281115 > 8.93369e-05 > 1 > 11_S_14_9_13_12 > 11_S_14_9_13_12 > ZINC00906840-494 $$$$ ZINC00907303 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.9422 5.7097 -3.7142 C 0 0 0 0 0 0 -2.0749 4.6682 -4.1359 O 0 0 0 0 0 0 -2.6301 3.5562 -4.7389 C 0 0 0 0 0 0 -4.0208 3.3889 -4.9555 C 0 0 0 0 0 0 -4.5116 2.2245 -5.5751 C 0 0 0 0 0 0 -3.6213 1.2168 -5.9855 C 0 0 0 0 0 0 -2.2388 1.3709 -5.7761 C 0 0 0 0 0 0 -1.7391 2.5388 -5.1513 C 0 0 0 0 0 0 -0.3651 2.7795 -4.8898 N 0 0 0 0 0 0 0.7207 2.0153 -5.0872 C 0 0 0 0 0 0 0.7089 0.9003 -5.6036 O 0 0 0 0 0 0 2.0585 2.5928 -4.6252 C 0 0 0 0 0 0 1.9700 4.2474 -3.8721 S 0 0 0 0 0 0 3.4190 4.3105 -2.8771 C 0 0 0 0 0 0 3.5538 3.6701 -1.6159 C 0 0 0 0 0 0 2.6987 2.8597 -0.7519 C 0 0 0 0 0 0 3.3682 2.4614 0.3798 C 0 0 0 0 0 0 5.0017 3.0342 0.4994 S 0 0 0 0 0 0 4.8503 3.8550 -1.0440 C 0 0 0 0 0 0 5.8824 4.5604 -1.5835 N 0 0 0 0 0 0 5.5730 5.0943 -2.7599 C 0 0 0 0 0 0 4.4289 5.0070 -3.4270 N 0 0 0 0 0 0 1.3177 2.5292 -1.0809 C 0 0 0 0 0 0 0.3133 3.5167 -1.0177 C 0 0 0 0 0 0 -1.0208 3.1895 -1.3289 C 0 0 0 0 0 0 -1.3561 1.8722 -1.6960 C 0 0 0 0 0 0 -0.3570 0.8814 -1.7498 C 0 0 0 0 0 0 0.9768 1.2085 -1.4373 C 0 0 0 0 0 0 -2.3516 6.5078 -3.2643 H 0 0 0 0 0 0 -3.4893 6.1384 -4.5549 H 0 0 0 0 0 0 -3.6492 5.3590 -2.9613 H 0 0 0 0 0 0 -4.7345 4.1402 -4.6560 H 0 0 0 0 0 0 -5.5731 2.1049 -5.7376 H 0 0 0 0 0 0 -3.9956 0.3229 -6.4632 H 0 0 0 0 0 0 -1.5847 0.5784 -6.1044 H 0 0 0 0 0 0 -0.1807 3.6642 -4.4341 H 0 0 0 0 0 0 2.7464 2.6266 -5.4700 H 0 0 0 0 0 0 2.4851 1.9000 -3.9001 H 0 0 0 0 0 0 2.9706 1.8535 1.1802 H 0 0 0 0 0 0 6.3548 5.6661 -3.2382 H 0 0 0 0 0 0 0.5657 4.5295 -0.7390 H 0 0 0 0 0 0 -1.7862 3.9508 -1.2955 H 0 0 0 0 0 0 -2.3771 1.6242 -1.9491 H 0 0 0 0 0 0 -0.6128 -0.1274 -2.0402 H 0 0 0 0 0 0 1.7393 0.4443 -1.4828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00907303 > -51.1078 > 0.000110266 > 1 > ZINC00907303-495 $$$$ ZINC00907548 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.4337 0.8631 -2.0511 C 0 0 0 0 0 0 -1.9191 1.6843 -3.2304 C 0 0 0 0 0 0 -0.8030 2.5465 -3.0603 C 0 0 0 0 0 0 -0.3374 3.3082 -4.1592 C 0 0 0 0 0 0 -0.9618 3.2068 -5.4146 C 0 0 0 0 0 0 -2.0658 2.3541 -5.5820 C 0 0 0 0 0 0 -2.5498 1.5983 -4.4986 C 0 0 0 0 0 0 -3.9273 0.5875 -4.7641 Cl 0 0 0 0 0 0 -0.2212 2.6467 -1.7650 N 0 0 0 0 0 0 1.0019 3.0592 -1.3897 C 0 0 0 0 0 0 1.8689 3.4620 -2.1606 O 0 0 0 0 0 0 1.3050 3.0030 0.1079 C 0 0 0 0 0 0 0.0574 2.1099 1.1014 S 0 0 0 0 0 0 0.8134 2.2557 2.6885 C 0 0 0 0 0 0 1.9264 2.9462 2.9624 N 0 0 0 0 0 0 2.1595 2.7873 4.3251 N 0 0 0 0 0 0 1.1691 2.0131 4.7771 C 0 0 0 0 0 0 0.3256 1.6709 3.7925 N 0 0 0 0 0 0 -0.8264 0.8664 3.8982 C 0 0 0 0 0 0 -2.1007 1.4665 3.9765 C 0 0 0 0 0 0 -3.2509 0.6608 4.0855 C 0 0 0 0 0 0 -3.1285 -0.7424 4.1172 C 0 0 0 0 0 0 -1.8558 -1.3416 4.0397 C 0 0 0 0 0 0 -0.7038 -0.5385 3.9306 C 0 0 0 0 0 0 1.0079 1.5800 6.1965 C 0 0 0 0 0 0 -3.0171 1.4947 -1.3812 H 0 0 0 0 0 0 -3.0628 0.0295 -2.3584 H 0 0 0 0 0 0 -1.6087 0.4276 -1.4870 H 0 0 0 0 0 0 0.4955 3.9887 -4.0605 H 0 0 0 0 0 0 -0.5963 3.7907 -6.2466 H 0 0 0 0 0 0 -2.5498 2.2819 -6.5450 H 0 0 0 0 0 0 -0.7728 2.2859 -1.0002 H 0 0 0 0 0 0 2.2771 2.5268 0.2424 H 0 0 0 0 0 0 1.3970 4.0252 0.4764 H 0 0 0 0 0 0 -2.1993 2.5425 3.9512 H 0 0 0 0 0 0 -4.2277 1.1192 4.1440 H 0 0 0 0 0 0 -4.0120 -1.3598 4.1999 H 0 0 0 0 0 0 -1.7635 -2.4181 4.0621 H 0 0 0 0 0 0 0.2703 -1.0026 3.8680 H 0 0 0 0 0 0 1.1068 0.4974 6.2722 H 0 0 0 0 0 0 1.7725 2.0437 6.8202 H 0 0 0 0 0 0 0.0279 1.8749 6.5714 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00907548 > 5.00028 > 8.79266e-05 > 1 > ZINC00907548-496 $$$$ ZINC00907558 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.0885 0.9649 -3.6343 C 0 0 0 0 0 0 -1.5773 1.2708 -3.6584 C 0 0 0 0 0 0 -2.2762 1.1809 -4.8810 C 0 0 0 0 0 0 -3.6543 1.4580 -4.9357 C 0 0 0 0 0 0 -4.3421 1.8230 -3.7648 C 0 0 0 0 0 0 -3.6531 1.9146 -2.5410 C 0 0 0 0 0 0 -2.2637 1.6484 -2.4769 C 0 0 0 0 0 0 -1.5191 1.7056 -1.2672 N 0 0 0 0 0 0 -1.7935 2.3077 -0.0975 C 0 0 0 0 0 0 -2.8207 2.9436 0.1308 O 0 0 0 0 0 0 -0.7235 2.1755 1.0003 C 0 0 2 0 0 0 -1.1490 1.4716 1.7159 H 0 0 0 0 0 0 -0.4909 3.5214 1.7132 C 0 0 0 0 0 0 0.8610 1.4845 0.3876 S 0 0 0 0 0 0 1.5869 0.9526 1.9070 C 0 0 0 0 0 0 0.9238 0.6652 3.0332 N 0 0 0 0 0 0 1.8819 0.2804 3.9653 N 0 0 0 0 0 0 3.0564 0.3575 3.3341 C 0 0 0 0 0 0 2.9061 0.7644 2.0650 N 0 0 0 0 0 0 3.9209 0.9581 1.1057 C 0 0 0 0 0 0 4.5412 -0.1557 0.5012 C 0 0 0 0 0 0 5.5587 0.0384 -0.4531 C 0 0 0 0 0 0 5.9572 1.3435 -0.8036 C 0 0 0 0 0 0 5.3381 2.4559 -0.2004 C 0 0 0 0 0 0 4.3207 2.2648 0.7546 C 0 0 0 0 0 0 4.3763 0.0397 3.9552 C 0 0 0 0 0 0 0.1139 0.1037 -2.9970 H 0 0 0 0 0 0 0.2876 0.7382 -4.6321 H 0 0 0 0 0 0 0.4712 1.8204 -3.2545 H 0 0 0 0 0 0 -1.7594 0.8983 -5.7865 H 0 0 0 0 0 0 -4.1845 1.3879 -5.8745 H 0 0 0 0 0 0 -5.4013 2.0315 -3.8011 H 0 0 0 0 0 0 -4.2167 2.1845 -1.6608 H 0 0 0 0 0 0 -0.6002 1.2897 -1.2942 H 0 0 0 0 0 0 -1.4228 3.9268 2.1103 H 0 0 0 0 0 0 0.1924 3.4144 2.5551 H 0 0 0 0 0 0 -0.0727 4.2624 1.0317 H 0 0 0 0 0 0 4.2364 -1.1588 0.7639 H 0 0 0 0 0 0 6.0329 -0.8140 -0.9182 H 0 0 0 0 0 0 6.7373 1.4916 -1.5371 H 0 0 0 0 0 0 5.6429 3.4567 -0.4712 H 0 0 0 0 0 0 3.8475 3.1216 1.2132 H 0 0 0 0 0 0 4.8018 -0.8523 3.4963 H 0 0 0 0 0 0 5.0667 0.8726 3.8225 H 0 0 0 0 0 0 4.2544 -0.1431 5.0232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00907558 > 11_S_14_9_13_12 > 5.05557 > 9.29613e-05 > 1 > 11_S_14_9_13_12 > 11_S_14_9_13_12 > ZINC00907558-497 $$$$ ZINC00912365 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 8.3646 6.1983 -0.7474 C 0 0 0 0 0 0 7.0631 5.5175 -0.3773 C 0 0 0 0 0 0 5.9220 5.6814 -1.1889 C 0 0 0 0 0 0 4.7122 5.0479 -0.8432 C 0 0 0 0 0 0 4.6349 4.2410 0.3131 C 0 0 0 0 0 0 5.7778 4.0848 1.1255 C 0 0 0 0 0 0 6.9882 4.7176 0.7812 C 0 0 0 0 0 0 3.3881 3.5726 0.6789 C 0 0 0 0 0 0 2.8893 3.6340 1.9183 N 0 0 0 0 0 0 1.7184 2.9144 1.8954 N 0 0 0 0 0 0 1.6038 2.4631 0.6471 C 0 0 0 0 0 0 2.6227 2.8305 -0.1537 N 0 0 0 0 0 0 2.8362 2.4970 -1.5535 C 0 0 0 0 0 0 0.2641 1.4769 0.0589 S 0 0 0 0 0 0 -0.7094 1.3523 1.6011 C 0 0 0 0 0 0 -1.9981 0.5367 1.4860 C 0 0 0 0 0 0 -2.7036 0.3997 2.4815 O 0 0 0 0 0 0 -2.2760 0.0158 0.2798 N 0 0 0 0 0 0 -3.3698 -0.7761 -0.1595 C 0 0 0 0 0 0 -4.4501 -1.1902 0.6583 C 0 0 0 0 0 0 -5.4861 -1.9771 0.1169 C 0 0 0 0 0 0 -5.4541 -2.3562 -1.2388 C 0 0 0 0 0 0 -4.3824 -1.9468 -2.0550 C 0 0 0 0 0 0 -3.3469 -1.1608 -1.5158 C 0 0 0 0 0 0 -2.3173 -0.7690 -2.3057 F 0 0 0 0 0 0 8.9426 6.4438 0.1441 H 0 0 0 0 0 0 8.9665 5.5431 -1.3775 H 0 0 0 0 0 0 8.1797 7.1247 -1.2920 H 0 0 0 0 0 0 5.9685 6.2967 -2.0760 H 0 0 0 0 0 0 3.8400 5.1899 -1.4639 H 0 0 0 0 0 0 5.7222 3.4774 2.0181 H 0 0 0 0 0 0 7.8555 4.5879 1.4127 H 0 0 0 0 0 0 2.2990 3.2048 -2.1847 H 0 0 0 0 0 0 3.8986 2.5297 -1.7951 H 0 0 0 0 0 0 2.4755 1.4893 -1.7608 H 0 0 0 0 0 0 -0.0921 0.9025 2.3797 H 0 0 0 0 0 0 -0.9719 2.3545 1.9420 H 0 0 0 0 0 0 -1.5897 0.2224 -0.4344 H 0 0 0 0 0 0 -4.5104 -0.9201 1.7013 H 0 0 0 0 0 0 -6.3069 -2.2892 0.7470 H 0 0 0 0 0 0 -6.2497 -2.9597 -1.6517 H 0 0 0 0 0 0 -4.3502 -2.2331 -3.0956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 M END > ZINC00912365 > -7.43471 > 9.49273e-05 > 1 > ZINC00912365-498 $$$$ ZINC00912377 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -10.6165 0.1931 -0.4705 C 0 0 0 0 0 0 -9.1002 0.2591 -0.5895 C 0 0 0 0 0 0 -8.4692 -0.7009 -1.4119 C 0 0 0 0 0 0 -7.0646 -0.6483 -1.5265 C 0 0 0 0 0 0 -6.2562 -1.4404 -2.2350 N 0 0 0 0 0 0 -4.9552 -0.9734 -2.0081 N 0 0 0 0 0 0 -5.0299 0.0763 -1.1794 C 0 0 0 0 0 0 -6.3315 0.2685 -0.8902 N 0 0 0 0 0 0 -6.9049 1.2537 -0.0614 C 0 0 0 0 0 0 -8.3332 1.2474 0.0954 C 0 0 0 0 0 0 -9.0038 2.1935 0.9086 C 0 0 0 0 0 0 -8.2964 3.1841 1.5967 C 0 0 0 0 0 0 -6.9070 3.2282 1.4679 C 0 0 0 0 0 0 -6.2407 2.2889 0.6617 C 0 0 0 0 0 0 -3.5938 0.9490 -0.6242 S 0 0 0 0 0 0 -2.3809 0.3294 -1.8441 C 0 0 0 0 0 0 -0.9883 0.9498 -1.7308 C 0 0 0 0 0 0 -0.1917 0.7967 -2.6523 O 0 0 0 0 0 0 -0.7203 1.6181 -0.5949 N 0 0 0 0 0 0 0.4639 2.2913 -0.1835 C 0 0 0 0 0 0 0.5487 2.6649 1.1757 C 0 0 0 0 0 0 1.6816 3.3456 1.6628 C 0 0 0 0 0 0 2.7393 3.6655 0.7911 C 0 0 0 0 0 0 2.6623 3.3073 -0.5670 C 0 0 0 0 0 0 1.5308 2.6256 -1.0551 C 0 0 0 0 0 0 3.6775 3.6245 -1.4043 F 0 0 0 0 0 0 -11.0712 1.1180 -0.8271 H 0 0 0 0 0 0 -11.0296 -0.6245 -1.0623 H 0 0 0 0 0 0 -10.9146 0.0307 0.5658 H 0 0 0 0 0 0 -9.0172 -1.4628 -1.9465 H 0 0 0 0 0 0 -10.0767 2.1817 1.0221 H 0 0 0 0 0 0 -8.8155 3.9032 2.2145 H 0 0 0 0 0 0 -6.3424 3.9882 1.9891 H 0 0 0 0 0 0 -5.1774 2.4188 0.6322 H 0 0 0 0 0 0 -2.7586 0.5177 -2.8501 H 0 0 0 0 0 0 -2.2784 -0.7512 -1.7392 H 0 0 0 0 0 0 -1.4852 1.6101 0.0639 H 0 0 0 0 0 0 -0.2530 2.4275 1.8605 H 0 0 0 0 0 0 1.7403 3.6229 2.7052 H 0 0 0 0 0 0 3.6109 4.1878 1.1572 H 0 0 0 0 0 0 1.5086 2.3792 -2.1053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC00912377 > 36.6395 > 0.00010778 > 1 > ZINC00912377-499 $$$$ ZINC00915669 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.2438 9.3193 12.6018 C 0 0 0 0 0 0 0.3034 8.6011 11.2696 C 0 0 0 0 0 0 -0.1086 9.2572 10.0929 C 0 0 0 0 0 0 -0.0587 8.5910 8.8533 C 0 0 0 0 0 0 0.3982 7.2530 8.7784 C 0 0 0 0 0 0 0.8165 6.6053 9.9606 C 0 0 0 0 0 0 0.7661 7.2723 11.1996 C 0 0 0 0 0 0 0.4959 6.5196 7.5649 N 0 0 0 0 0 0 -0.0619 6.7647 6.3674 C 0 0 0 0 0 0 -0.8791 7.6537 6.1354 O 0 0 0 0 0 0 0.3040 5.7704 5.3025 C 0 0 0 0 0 0 -0.6538 5.3885 4.3400 C 0 0 0 0 0 0 -0.3277 4.4603 3.3327 C 0 0 0 0 0 0 0.9719 3.9039 3.2598 C 0 0 0 0 0 0 1.9378 4.3065 4.2130 C 0 0 0 0 0 0 1.6090 5.2328 5.2214 C 0 0 0 0 0 0 1.3059 2.9544 2.2399 N 0 0 0 0 0 0 1.9472 1.7943 2.4653 C 0 0 0 0 0 0 2.3304 1.3623 3.5532 O 0 0 0 0 0 0 2.1592 1.0081 1.1745 C 0 0 1 0 0 0 3.2324 0.9858 0.9799 H 0 0 0 0 0 0 1.6478 -0.4548 1.2644 C 0 0 0 0 0 0 1.2419 -0.9930 -0.0926 C 0 0 0 0 0 0 0.6487 -0.1993 -0.9938 C 0 0 0 0 0 0 0.3544 1.2582 -0.7147 C 0 0 0 0 0 0 1.4907 1.9079 0.1126 C 0 0 1 0 0 0 2.2576 2.2698 -0.5735 H 0 0 0 0 0 0 1.0036 3.0950 0.9367 C 0 0 0 0 0 0 0.4116 4.0389 0.4137 O 0 0 0 0 0 0 0.1518 -0.7273 -2.5590 Cl 0 0 0 0 0 0 -0.7321 9.1716 13.0648 H 0 0 0 0 0 0 1.0082 8.9440 13.2828 H 0 0 0 0 0 0 0.4049 10.3901 12.4738 H 0 0 0 0 0 0 -0.4650 10.2764 10.1321 H 0 0 0 0 0 0 -0.3721 9.1314 7.9726 H 0 0 0 0 0 0 1.1744 5.5865 9.9314 H 0 0 0 0 0 0 1.0832 6.7584 12.0955 H 0 0 0 0 0 0 1.0318 5.6688 7.6014 H 0 0 0 0 0 0 -1.6490 5.8105 4.3764 H 0 0 0 0 0 0 -1.0879 4.1863 2.6147 H 0 0 0 0 0 0 2.9424 3.9089 4.1788 H 0 0 0 0 0 0 2.3742 5.5335 5.9223 H 0 0 0 0 0 0 0.7927 -0.5425 1.9372 H 0 0 0 0 0 0 2.4331 -1.0886 1.6785 H 0 0 0 0 0 0 1.4139 -2.0396 -0.3020 H 0 0 0 0 0 0 0.2148 1.8025 -1.6500 H 0 0 0 0 0 0 -0.5967 1.3089 -0.1817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC00915669 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > 42.3094 > 8.73636e-05 > 1 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > ZINC00915669-500 $$$$ ZINC00915695 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.7601 4.5380 12.5036 C 0 0 0 0 0 0 1.7887 4.4910 11.5431 C 0 0 0 0 0 0 1.7298 5.3212 10.4068 C 0 0 0 0 0 0 0.6409 6.2016 10.2257 C 0 0 0 0 0 0 -0.3854 6.2480 11.1927 C 0 0 0 0 0 0 -0.3261 5.4170 12.3286 C 0 0 0 0 0 0 0.5757 7.0922 8.9986 C 0 0 0 0 0 0 0.7227 6.3209 7.7764 N 0 0 0 0 0 0 0.9368 6.8560 6.5714 C 0 0 0 0 0 0 0.9982 8.0684 6.3785 O 0 0 0 0 0 0 1.0217 5.8767 5.4363 C 0 0 0 0 0 0 0.5669 6.2494 4.1543 C 0 0 0 0 0 0 0.6510 5.3503 3.0741 C 0 0 0 0 0 0 1.2023 4.0590 3.2530 C 0 0 0 0 0 0 1.6714 3.6925 4.5373 C 0 0 0 0 0 0 1.5877 4.5938 5.6163 C 0 0 0 0 0 0 1.2901 3.1454 2.1526 N 0 0 0 0 0 0 2.3871 2.4338 1.8383 C 0 0 0 0 0 0 3.4637 2.4322 2.4360 O 0 0 0 0 0 0 2.1613 1.5694 0.6010 C 0 0 1 0 0 0 2.8029 1.9606 -0.1899 H 0 0 0 0 0 0 2.5216 0.0771 0.8298 C 0 0 0 0 0 0 1.7248 -0.8383 -0.0773 C 0 0 0 0 0 0 0.4484 -0.5633 -0.3760 C 0 0 0 0 0 0 -0.2615 0.6580 0.1660 C 0 0 0 0 0 0 0.6933 1.8754 0.2327 C 0 0 1 0 0 0 0.6731 2.3869 -0.7304 H 0 0 0 0 0 0 0.2815 2.8801 1.3035 C 0 0 0 0 0 0 -0.8588 3.3424 1.3457 O 0 0 0 0 0 0 -0.5329 -1.5488 -1.3963 Cl 0 0 0 0 0 0 0.8056 3.9021 13.3760 H 0 0 0 0 0 0 2.6248 3.8204 11.6800 H 0 0 0 0 0 0 2.5272 5.2858 9.6780 H 0 0 0 0 0 0 -1.2236 6.9187 11.0681 H 0 0 0 0 0 0 -1.1143 5.4544 13.0669 H 0 0 0 0 0 0 1.3685 7.8399 9.0668 H 0 0 0 0 0 0 -0.3701 7.6357 8.9670 H 0 0 0 0 0 0 0.6200 5.3213 7.8399 H 0 0 0 0 0 0 0.1477 7.2340 3.9991 H 0 0 0 0 0 0 0.2866 5.6665 2.1068 H 0 0 0 0 0 0 2.1099 2.7189 4.7057 H 0 0 0 0 0 0 1.9752 4.2920 6.5783 H 0 0 0 0 0 0 2.3456 -0.2265 1.8634 H 0 0 0 0 0 0 3.5855 -0.0719 0.6405 H 0 0 0 0 0 0 2.2023 -1.7335 -0.4506 H 0 0 0 0 0 0 -1.1291 0.8969 -0.4510 H 0 0 0 0 0 0 -0.6455 0.4066 1.1562 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC00915695 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > 27.9361 > 6.66874e-05 > 1 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > ZINC00915695-501 $$$$ ZINC00915700 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -7.5815 -6.0485 1.9803 C 0 0 0 0 0 0 -8.3615 -5.2492 2.8380 C 0 0 0 0 0 0 -8.4871 -3.8674 2.5945 C 0 0 0 0 0 0 -7.8307 -3.2785 1.4931 C 0 0 0 0 0 0 -7.0530 -4.0846 0.6331 C 0 0 0 0 0 0 -6.9283 -5.4662 0.8771 C 0 0 0 0 0 0 -7.9621 -1.7887 1.2338 C 0 0 0 0 0 0 -6.6630 -1.1614 1.0639 N 0 0 0 0 0 0 -6.4871 0.1132 0.7056 C 0 0 0 0 0 0 -7.4201 0.8724 0.4528 O 0 0 0 0 0 0 -5.0582 0.5475 0.5498 C 0 0 0 0 0 0 -4.7215 1.5140 -0.4207 C 0 0 0 0 0 0 -3.3879 1.9372 -0.5788 C 0 0 0 0 0 0 -2.3631 1.4093 0.2425 C 0 0 0 0 0 0 -2.7070 0.4552 1.2299 C 0 0 0 0 0 0 -4.0409 0.0314 1.3848 C 0 0 0 0 0 0 -1.0042 1.8337 0.0797 N 0 0 0 0 0 0 -0.6134 3.1126 -0.0365 C 0 0 0 0 0 0 -1.3369 4.1080 0.0114 O 0 0 0 0 0 0 0.9001 3.2370 -0.2279 C 0 0 2 0 0 0 1.2842 3.7905 0.6297 H 0 0 0 0 0 0 1.2489 4.0068 -1.5352 C 0 0 0 0 0 0 1.2279 3.1136 -2.7601 C 0 0 0 0 0 0 1.6531 1.8468 -2.6839 C 0 0 0 0 0 0 2.1696 1.2518 -1.3912 C 0 0 0 0 0 0 1.3651 1.7577 -0.1649 C 0 0 2 0 0 0 1.9459 1.5845 0.7415 H 0 0 0 0 0 0 0.0464 1.0023 0.0015 C 0 0 0 0 0 0 0.0134 -0.2276 0.0594 O 0 0 0 0 0 0 1.6621 0.7522 -4.0164 Cl 0 0 0 0 0 0 -7.4867 -7.1085 2.1669 H 0 0 0 0 0 0 -8.8648 -5.6966 3.6831 H 0 0 0 0 0 0 -9.0881 -3.2633 3.2591 H 0 0 0 0 0 0 -6.5555 -3.6477 -0.2211 H 0 0 0 0 0 0 -6.3338 -6.0802 0.2159 H 0 0 0 0 0 0 -8.4915 -1.3018 2.0547 H 0 0 0 0 0 0 -8.5650 -1.6402 0.3358 H 0 0 0 0 0 0 -5.8456 -1.7309 1.2098 H 0 0 0 0 0 0 -5.4937 1.9331 -1.0510 H 0 0 0 0 0 0 -3.1641 2.6757 -1.3357 H 0 0 0 0 0 0 -1.9495 0.0384 1.8787 H 0 0 0 0 0 0 -4.2731 -0.6870 2.1573 H 0 0 0 0 0 0 0.5566 4.8363 -1.6921 H 0 0 0 0 0 0 2.2405 4.4535 -1.4565 H 0 0 0 0 0 0 0.8880 3.5326 -3.6972 H 0 0 0 0 0 0 3.2158 1.5396 -1.2864 H 0 0 0 0 0 0 2.1583 0.1616 -1.4477 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC00915700 > 20_R_18_26_22_21 > 26_S_28_20_25_27 > 27.3615 > 0.000107906 > 1 > 20_R_18_26_22_21 > 26_S_28_20_25_27 > 20_R_18_26_22_21 > 26_S_28_20_25_27 > ZINC00915700-502 $$$$ ZINC00915720 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.7995 -2.0525 -3.7992 C 0 0 0 0 0 0 -1.6206 -1.5695 -2.4906 C 0 0 0 0 0 0 -1.2849 -0.2189 -2.2760 C 0 0 0 0 0 0 -1.1174 0.6686 -3.3666 C 0 0 0 0 0 0 -1.3110 0.1718 -4.6841 C 0 0 0 0 0 0 -1.6474 -1.1820 -4.8937 C 0 0 0 0 0 0 -1.1705 1.0281 -5.7940 C 0 0 0 0 0 0 -0.8349 2.3793 -5.6028 C 0 0 0 0 0 0 -0.6344 2.8776 -4.3034 C 0 0 0 0 0 0 -0.7776 2.0355 -3.1746 C 0 0 0 0 0 0 -0.5192 2.5301 -1.8644 N 0 0 0 0 0 0 -0.8318 3.7412 -1.3725 C 0 0 0 0 0 0 -1.4346 4.6071 -2.0023 O 0 0 0 0 0 0 -0.3958 4.0367 0.0653 C 0 0 0 0 0 0 -1.1542 3.1959 1.1241 C 0 0 0 0 0 0 -0.2612 2.3892 1.9736 N 0 0 0 0 0 0 -0.1084 2.5655 3.2931 C 0 0 0 0 0 0 -0.6690 3.4159 3.9810 O 0 0 0 0 0 0 0.8682 1.5493 3.8811 C 0 0 1 0 0 0 1.7498 2.0994 4.2133 H 0 0 0 0 0 0 0.2838 0.7807 5.0961 C 0 0 0 0 0 0 0.8991 -0.5966 5.2403 C 0 0 0 0 0 0 1.2123 -1.3235 4.1597 C 0 0 0 0 0 0 0.9753 -0.8207 2.7525 C 0 0 0 0 0 0 1.2589 0.6974 2.6495 C 0 0 1 0 0 0 2.3202 0.8424 2.4440 H 0 0 0 0 0 0 0.4664 1.3585 1.5282 C 0 0 0 0 0 0 0.5141 0.9727 0.3601 O 0 0 0 0 0 0 1.9113 -2.8988 4.2312 Cl 0 0 0 0 0 0 -2.0584 -3.0884 -3.9639 H 0 0 0 0 0 0 -1.7446 -2.2343 -1.6482 H 0 0 0 0 0 0 -1.1724 0.1207 -1.2598 H 0 0 0 0 0 0 -1.7924 -1.5585 -5.8958 H 0 0 0 0 0 0 -1.3202 0.6538 -6.7962 H 0 0 0 0 0 0 -0.7261 3.0362 -6.4532 H 0 0 0 0 0 0 -0.3629 3.9166 -4.1840 H 0 0 0 0 0 0 -0.1215 1.8663 -1.2070 H 0 0 0 0 0 0 0.6838 3.8992 0.1301 H 0 0 0 0 0 0 -0.5647 5.0970 0.2600 H 0 0 0 0 0 0 -1.7626 3.8672 1.7332 H 0 0 0 0 0 0 -1.8742 2.5235 0.6526 H 0 0 0 0 0 0 0.4687 1.3503 6.0079 H 0 0 0 0 0 0 -0.7989 0.6658 5.0180 H 0 0 0 0 0 0 1.0484 -0.9897 6.2363 H 0 0 0 0 0 0 1.6006 -1.3672 2.0449 H 0 0 0 0 0 0 -0.0601 -1.0454 2.4905 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC00915720 > 19_S_17_25_21_20 > 25_R_27_19_24_26 > 20.0866 > 0.000138461 > 1 > 19_S_17_25_21_20 > 25_R_27_19_24_26 > 19_S_17_25_21_20 > 25_R_27_19_24_26 > ZINC00915720-503 $$$$ ZINC00915721 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.4748 4.2849 2.9947 C 0 0 0 0 0 0 -1.3425 5.3554 2.7138 C 0 0 0 0 0 0 -2.1414 5.3315 1.5544 C 0 0 0 0 0 0 -2.0814 4.2396 0.6550 C 0 0 0 0 0 0 -1.2086 3.1585 0.9546 C 0 0 0 0 0 0 -0.4105 3.1871 2.1173 C 0 0 0 0 0 0 -1.1339 2.0462 0.0933 C 0 0 0 0 0 0 -1.9217 2.0020 -1.0696 C 0 0 0 0 0 0 -2.7825 3.0703 -1.3775 C 0 0 0 0 0 0 -2.8775 4.1940 -0.5218 C 0 0 0 0 0 0 -3.7086 5.2980 -0.8669 N 0 0 0 0 0 0 -4.9242 5.2549 -1.4387 C 0 0 0 0 0 0 -5.5216 4.2164 -1.7113 O 0 0 0 0 0 0 -5.5854 6.5977 -1.7611 C 0 0 0 0 0 0 -6.0370 7.3799 -0.5018 C 0 0 0 0 0 0 -5.4244 8.7137 -0.4015 N 0 0 0 0 0 0 -6.0953 9.8747 -0.5161 C 0 0 0 0 0 0 -7.3099 10.0236 -0.6237 O 0 0 0 0 0 0 -5.1001 11.0254 -0.5672 C 0 0 1 0 0 0 -4.8930 11.1722 -1.6298 H 0 0 0 0 0 0 -5.3899 12.4040 0.0449 C 0 0 0 0 0 0 -4.0809 13.2026 0.0711 C 0 0 0 0 0 0 -2.8618 12.6422 -0.1190 C 0 0 0 0 0 0 -2.6227 11.1467 -0.3438 C 0 0 0 0 0 0 -3.8895 10.4079 0.1061 C 0 0 2 0 0 0 -3.9756 10.5155 1.1897 H 0 0 0 0 0 0 -4.1187 8.9325 -0.1717 C 0 0 0 0 0 0 -3.2302 8.0817 -0.1425 O 0 0 0 0 0 0 -1.3955 13.5477 -0.0578 Cl 0 0 0 0 0 0 0.1372 4.3024 3.8848 H 0 0 0 0 0 0 -1.3993 6.1958 3.3902 H 0 0 0 0 0 0 -2.8070 6.1603 1.3795 H 0 0 0 0 0 0 0.2538 2.3655 2.3426 H 0 0 0 0 0 0 -0.4738 1.2218 0.3203 H 0 0 0 0 0 0 -1.8644 1.1499 -1.7309 H 0 0 0 0 0 0 -3.3669 3.0186 -2.2848 H 0 0 0 0 0 0 -3.3751 6.2141 -0.5838 H 0 0 0 0 0 0 -4.9000 7.1781 -2.3795 H 0 0 0 0 0 0 -6.4528 6.4041 -2.3942 H 0 0 0 0 0 0 -7.1258 7.4603 -0.5088 H 0 0 0 0 0 0 -5.8045 6.8271 0.4110 H 0 0 0 0 0 0 -6.1307 12.9328 -0.5562 H 0 0 0 0 0 0 -5.7917 12.3181 1.0553 H 0 0 0 0 0 0 -4.1584 14.2633 0.2653 H 0 0 0 0 0 0 -1.7591 10.8111 0.2321 H 0 0 0 0 0 0 -2.4064 10.9621 -1.3967 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC00915721 > 19_S_17_25_21_20 > 25_S_27_19_24_26 > 25.9047 > 0.000144028 > 1 > 19_S_17_25_21_20 > 25_S_27_19_24_26 > 19_S_17_25_21_20 > 25_S_27_19_24_26 > ZINC00915721-504 $$$$ ZINC00915724 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.1504 2.2952 0.6376 C 0 0 0 0 0 0 0.8807 3.6706 0.7506 C 0 0 0 0 0 0 -0.4413 4.1434 0.6403 C 0 0 0 0 0 0 -1.5151 3.2462 0.4127 C 0 0 0 0 0 0 -1.2299 1.8580 0.3043 C 0 0 0 0 0 0 0.0962 1.3907 0.4161 C 0 0 0 0 0 0 -2.2701 0.9344 0.0835 C 0 0 0 0 0 0 -3.5959 1.3835 -0.0370 C 0 0 0 0 0 0 -3.8876 2.7552 0.0642 C 0 0 0 0 0 0 -2.8583 3.6994 0.2993 C 0 0 0 0 0 0 -3.1254 5.0975 0.3689 N 0 0 0 0 0 0 -4.2526 5.7297 0.7372 C 0 0 0 0 0 0 -5.2865 5.1670 1.0881 O 0 0 0 0 0 0 -4.2037 7.2591 0.7219 C 0 0 0 0 0 0 -5.3417 7.8633 -0.1272 C 0 0 0 0 0 0 -5.2209 9.3206 -0.2632 N 0 0 0 0 0 0 -5.9154 10.2181 0.4589 C 0 0 0 0 0 0 -6.8097 9.9895 1.2696 O 0 0 0 0 0 0 -5.3684 11.6115 0.1843 C 0 0 2 0 0 0 -4.6005 11.7677 0.9454 H 0 0 0 0 0 0 -6.2576 12.8636 0.1565 C 0 0 0 0 0 0 -5.4401 14.0203 -0.4314 C 0 0 0 0 0 0 -4.2682 13.8459 -1.0890 C 0 0 0 0 0 0 -3.6265 12.4839 -1.3671 C 0 0 0 0 0 0 -4.7107 11.4170 -1.1683 C 0 0 1 0 0 0 -5.4532 11.5397 -1.9600 H 0 0 0 0 0 0 -4.4003 9.9299 -1.1365 C 0 0 0 0 0 0 -3.5504 9.3947 -1.8460 O 0 0 0 0 0 0 -3.3733 15.1535 -1.7696 Cl 0 0 0 0 0 0 2.1646 1.9326 0.7235 H 0 0 0 0 0 0 1.6900 4.3648 0.9256 H 0 0 0 0 0 0 -0.6068 5.2040 0.7430 H 0 0 0 0 0 0 0.3109 0.3352 0.3330 H 0 0 0 0 0 0 -2.0567 -0.1216 0.0024 H 0 0 0 0 0 0 -4.3935 0.6763 -0.2121 H 0 0 0 0 0 0 -4.9155 3.0652 -0.0518 H 0 0 0 0 0 0 -2.3405 5.6922 0.1633 H 0 0 0 0 0 0 -4.2793 7.6109 1.7514 H 0 0 0 0 0 0 -3.2354 7.5911 0.3453 H 0 0 0 0 0 0 -5.3416 7.4132 -1.1220 H 0 0 0 0 0 0 -6.3076 7.6034 0.3119 H 0 0 0 0 0 0 -6.5794 13.1173 1.1674 H 0 0 0 0 0 0 -7.1563 12.7038 -0.4408 H 0 0 0 0 0 0 -5.8457 15.0154 -0.3139 H 0 0 0 0 0 0 -2.7853 12.3273 -0.6909 H 0 0 0 0 0 0 -3.2390 12.4492 -2.3862 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC00915724 > 19_R_17_25_21_20 > 25_R_27_19_24_26 > 28.0594 > 9.81819e-05 > 1 > 19_R_17_25_21_20 > 25_R_27_19_24_26 > 19_R_17_25_21_20 > 25_R_27_19_24_26 > ZINC00915724-505 $$$$ ZINC00915726 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.1483 4.4871 -10.5906 C 0 0 0 0 0 0 1.1583 3.5594 -9.5339 C 0 0 0 0 0 0 0.5437 3.8779 -8.3074 C 0 0 0 0 0 0 -0.0893 5.1322 -8.1183 C 0 0 0 0 0 0 -0.0956 6.0599 -9.1952 C 0 0 0 0 0 0 0.5211 5.7346 -10.4213 C 0 0 0 0 0 0 -0.7181 7.3147 -9.0482 C 0 0 0 0 0 0 -1.3311 7.6575 -7.8314 C 0 0 0 0 0 0 -1.3265 6.7484 -6.7587 C 0 0 0 0 0 0 -0.7178 5.4761 -6.8897 C 0 0 0 0 0 0 -0.6699 4.5516 -5.8062 N 0 0 0 0 0 0 -1.5017 4.4237 -4.7584 C 0 0 0 0 0 0 -2.4869 5.1282 -4.5555 O 0 0 0 0 0 0 -1.1763 3.2992 -3.7747 C 0 0 0 0 0 0 -0.7784 3.8524 -2.3908 C 0 0 0 0 0 0 -0.3138 2.7966 -1.4793 N 0 0 0 0 0 0 -1.0426 2.2760 -0.4869 C 0 0 0 0 0 0 -2.2023 2.5764 -0.2104 O 0 0 0 0 0 0 -0.2590 1.2236 0.3025 C 0 0 2 0 0 0 -0.7852 0.2764 0.1791 H 0 0 0 0 0 0 -0.1892 1.5808 1.8156 C 0 0 0 0 0 0 0.9198 2.5655 2.1308 C 0 0 0 0 0 0 2.0875 2.5062 1.4790 C 0 0 0 0 0 0 2.3586 1.4672 0.4119 C 0 0 0 0 0 0 1.1010 1.1882 -0.4515 C 0 0 2 0 0 0 1.2217 0.2342 -0.9655 H 0 0 0 0 0 0 0.9060 2.2543 -1.5292 C 0 0 0 0 0 0 1.7804 2.5371 -2.3479 O 0 0 0 0 0 0 3.4030 3.5851 1.7607 Cl 0 0 0 0 0 0 1.6190 4.2420 -11.5318 H 0 0 0 0 0 0 1.6364 2.5994 -9.6654 H 0 0 0 0 0 0 0.5655 3.1352 -7.5259 H 0 0 0 0 0 0 0.5156 6.4414 -11.2384 H 0 0 0 0 0 0 -0.7258 8.0213 -9.8653 H 0 0 0 0 0 0 -1.8034 8.6221 -7.7157 H 0 0 0 0 0 0 -1.7914 7.0544 -5.8333 H 0 0 0 0 0 0 0.0650 3.8668 -5.8622 H 0 0 0 0 0 0 -0.3803 2.6747 -4.1819 H 0 0 0 0 0 0 -2.0571 2.6625 -3.6820 H 0 0 0 0 0 0 -1.6229 4.3912 -1.9551 H 0 0 0 0 0 0 0.0138 4.5959 -2.5015 H 0 0 0 0 0 0 -1.1383 1.9982 2.1575 H 0 0 0 0 0 0 -0.0248 0.6808 2.4087 H 0 0 0 0 0 0 0.7523 3.2967 2.9096 H 0 0 0 0 0 0 2.6702 0.5498 0.9116 H 0 0 0 0 0 0 3.2012 1.7769 -0.2094 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC00915726 > 19_R_17_25_21_20 > 25_S_27_19_24_26 > 21.8018 > 0.000167575 > 1 > 19_R_17_25_21_20 > 25_S_27_19_24_26 > 19_R_17_25_21_20 > 25_S_27_19_24_26 > ZINC00915726-506 $$$$ ZINC00916526 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.0906 0.3053 -2.1821 C 0 0 0 0 0 0 -1.8012 1.2532 -3.3344 C 0 0 0 0 0 0 -2.4154 1.0215 -4.5836 C 0 0 0 0 0 0 -2.1684 1.8812 -5.6693 C 0 0 0 0 0 0 -1.3009 2.9765 -5.5117 C 0 0 0 0 0 0 -0.6834 3.2148 -4.2697 C 0 0 0 0 0 0 -0.9337 2.3620 -3.1673 C 0 0 0 0 0 0 -0.3231 2.5419 -1.8959 N 0 0 0 0 0 0 0.2571 3.6263 -1.3538 C 0 0 0 0 0 0 0.3766 4.7121 -1.9154 O 0 0 0 0 0 0 0.7955 3.4596 0.0666 C 0 0 0 0 0 0 0.0235 2.0954 1.0075 S 0 0 0 0 0 0 0.8204 2.3388 2.5680 C 0 0 0 0 0 0 1.9385 3.0653 2.6965 N 0 0 0 0 0 0 2.3194 3.0397 4.0444 N 0 0 0 0 0 0 1.4104 2.2910 4.6738 C 0 0 0 0 0 0 0.5036 1.8682 3.7897 N 0 0 0 0 0 0 -0.5893 1.0570 4.1555 C 0 0 0 0 0 0 -1.6276 0.5513 3.3177 C 0 0 0 0 0 0 -2.6797 -0.2576 3.7815 C 0 0 0 0 0 0 -2.7535 -0.6097 5.1304 C 0 0 0 0 0 0 -1.7663 -0.1402 6.0023 C 0 0 0 0 0 0 -0.7066 0.6757 5.5358 C 0 0 0 0 0 0 0.2728 1.1337 6.4660 C 0 0 0 0 0 0 1.3438 1.9512 6.0409 C 0 0 0 0 0 0 0.2110 0.7702 7.9430 C 0 0 0 0 0 0 -2.5021 0.8515 -1.3326 H 0 0 0 0 0 0 -2.8137 -0.4590 -2.4677 H 0 0 0 0 0 0 -1.1778 -0.1998 -1.8653 H 0 0 0 0 0 0 -3.0814 0.1816 -4.7181 H 0 0 0 0 0 0 -2.6416 1.6993 -6.6234 H 0 0 0 0 0 0 -1.1042 3.6362 -6.3441 H 0 0 0 0 0 0 -0.0133 4.0574 -4.1898 H 0 0 0 0 0 0 -0.3945 1.7625 -1.2602 H 0 0 0 0 0 0 1.8721 3.2981 0.0043 H 0 0 0 0 0 0 0.6432 4.3956 0.6056 H 0 0 0 0 0 0 -1.6732 0.7631 2.2682 H 0 0 0 0 0 0 -3.4353 -0.6070 3.0923 H 0 0 0 0 0 0 -3.5597 -1.2308 5.4943 H 0 0 0 0 0 0 -1.8469 -0.4234 7.0403 H 0 0 0 0 0 0 2.1027 2.3178 6.7164 H 0 0 0 0 0 0 0.2631 -0.3110 8.0759 H 0 0 0 0 0 0 1.0405 1.2090 8.4986 H 0 0 0 0 0 0 -0.7135 1.1361 8.3910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00916526 > 31.3129 > 0.000127684 > 1 > ZINC00916526-507 $$$$ ZINC00917177 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.3956 1.7948 -0.0944 C 0 0 0 0 0 0 -0.9399 2.2053 -0.1806 C 0 0 0 0 0 0 0.0606 1.2298 -0.3596 C 0 0 0 0 0 0 1.4114 1.6158 -0.4389 C 0 0 0 0 0 0 1.7689 2.9738 -0.3359 C 0 0 0 0 0 0 0.7724 3.9617 -0.1456 C 0 0 0 0 0 0 -0.5807 3.5648 -0.0753 C 0 0 0 0 0 0 1.0412 5.3539 -0.0423 N 0 0 0 0 0 0 2.2039 6.0072 0.1307 C 0 0 0 0 0 0 3.3020 5.4676 0.2379 O 0 0 0 0 0 0 2.1289 7.5303 0.2047 C 0 0 0 0 0 0 0.4392 8.2198 0.1509 S 0 0 0 0 0 0 0.7461 9.9541 0.3962 C 0 0 0 0 0 0 2.0178 10.3593 0.3071 N 0 0 0 0 0 0 2.1037 11.7078 0.5097 C 0 0 0 0 0 0 0.9811 12.5380 0.7732 C 0 0 0 0 0 0 1.4911 13.8732 0.9209 C 0 0 0 0 0 0 0.9194 15.1393 1.1857 C 0 0 0 0 0 0 1.7210 16.2941 1.2687 C 0 0 0 0 0 0 3.1130 16.2003 1.0870 C 0 0 0 0 0 0 3.7054 14.9516 0.8228 C 0 0 0 0 0 0 2.9060 13.7924 0.7398 C 0 0 0 0 0 0 3.2748 12.4659 0.4919 N 0 0 0 0 0 0 4.6194 11.9768 0.2563 C 0 0 0 0 0 0 -0.2473 12.0056 0.8352 N 0 0 0 0 0 0 -0.3554 10.6795 0.6393 N 0 0 0 0 0 0 -2.6831 1.6458 0.9466 H 0 0 0 0 0 0 -3.0420 2.5608 -0.5239 H 0 0 0 0 0 0 -2.5724 0.8650 -0.6359 H 0 0 0 0 0 0 -0.2015 0.1843 -0.4382 H 0 0 0 0 0 0 2.1790 0.8692 -0.5807 H 0 0 0 0 0 0 2.8147 3.2293 -0.4113 H 0 0 0 0 0 0 -1.3549 4.3052 0.0654 H 0 0 0 0 0 0 0.2366 5.9639 -0.0662 H 0 0 0 0 0 0 2.6132 7.8473 1.1289 H 0 0 0 0 0 0 2.7114 7.9402 -0.6207 H 0 0 0 0 0 0 -0.1494 15.2160 1.3251 H 0 0 0 0 0 0 1.2656 17.2528 1.4717 H 0 0 0 0 0 0 3.7267 17.0875 1.1505 H 0 0 0 0 0 0 4.7747 14.8876 0.6842 H 0 0 0 0 0 0 5.2931 12.3678 1.0186 H 0 0 0 0 0 0 4.6428 10.8874 0.2959 H 0 0 0 0 0 0 4.9588 12.3025 -0.7267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 26 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 25 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 M END > ZINC00917177 > -1.05506 > 0.000141368 > 1 > ZINC00917177-508 $$$$ ZINC00917184 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.3091 12.9251 1.0292 C 0 0 0 0 0 0 -2.4056 14.0567 0.5679 C 0 0 0 0 0 0 -2.9122 15.3720 0.5376 C 0 0 0 0 0 0 -2.0950 16.4372 0.1205 C 0 0 0 0 0 0 -0.7697 16.1912 -0.2800 C 0 0 0 0 0 0 -0.2475 14.8813 -0.2621 C 0 0 0 0 0 0 -1.0634 13.8086 0.1873 C 0 0 0 0 0 0 -0.6014 12.4691 0.1993 N 0 0 0 0 0 0 0.3621 11.9605 0.9832 C 0 0 0 0 0 0 1.0910 12.6381 1.7037 O 0 0 0 0 0 0 0.5557 10.4492 0.9311 C 0 0 0 0 0 0 -0.9496 9.5283 0.4721 S 0 0 0 0 0 0 -0.4378 7.8644 0.8149 C 0 0 0 0 0 0 -1.4370 7.0375 1.1315 N 0 0 0 0 0 0 -0.9568 5.7799 1.3658 C 0 0 0 0 0 0 0.4181 5.4314 1.2743 C 0 0 0 0 0 0 0.5035 4.0334 1.5951 C 0 0 0 0 0 0 1.5530 3.0899 1.6871 C 0 0 0 0 0 0 1.2959 1.7510 2.0392 C 0 0 0 0 0 0 -0.0207 1.3328 2.3063 C 0 0 0 0 0 0 -1.0819 2.2528 2.2209 C 0 0 0 0 0 0 -0.8286 3.5946 1.8676 C 0 0 0 0 0 0 -1.7168 4.6658 1.7229 N 0 0 0 0 0 0 -3.1535 4.6239 1.9142 C 0 0 0 0 0 0 1.3255 6.3598 0.9401 N 0 0 0 0 0 0 0.8751 7.6042 0.7034 N 0 0 0 0 0 0 1.1773 14.6638 -0.7440 C 0 0 0 0 0 0 -2.8624 12.4049 1.8773 H 0 0 0 0 0 0 -4.2853 13.2957 1.3422 H 0 0 0 0 0 0 -3.4640 12.2068 0.2241 H 0 0 0 0 0 0 -3.9303 15.5731 0.8375 H 0 0 0 0 0 0 -2.4862 17.4441 0.1026 H 0 0 0 0 0 0 -0.1547 17.0165 -0.6078 H 0 0 0 0 0 0 -1.1924 11.7817 -0.2433 H 0 0 0 0 0 0 0.8918 10.1115 1.9124 H 0 0 0 0 0 0 1.3542 10.2242 0.2238 H 0 0 0 0 0 0 2.5658 3.4069 1.4838 H 0 0 0 0 0 0 2.1113 1.0448 2.1048 H 0 0 0 0 0 0 -0.2162 0.3051 2.5771 H 0 0 0 0 0 0 -2.0899 1.9246 2.4278 H 0 0 0 0 0 0 -3.5730 3.7749 1.3750 H 0 0 0 0 0 0 -3.3769 4.5237 2.9761 H 0 0 0 0 0 0 -3.6157 5.5379 1.5401 H 0 0 0 0 0 0 1.2629 13.7433 -1.3209 H 0 0 0 0 0 0 1.5064 15.4835 -1.3823 H 0 0 0 0 0 0 1.8569 14.6054 0.1063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 26 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 25 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00917184 > -5.51412 > 9.14515e-05 > 1 > ZINC00917184-509 $$$$ ZINC00917190 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -2.9511 4.5041 -1.8101 C 0 0 0 0 0 0 -1.8364 4.5132 -0.8827 N 0 0 0 0 0 0 -1.2058 3.3929 -0.3311 C 0 0 0 0 0 0 -1.4729 2.0211 -0.5211 C 0 0 0 0 0 0 -0.6991 1.0523 0.1442 C 0 0 0 0 0 0 0.3432 1.4515 1.0008 C 0 0 0 0 0 0 0.6124 2.8201 1.1939 C 0 0 0 0 0 0 -0.1514 3.8127 0.5370 C 0 0 0 0 0 0 -0.1460 5.2493 0.5120 C 0 0 0 0 0 0 -1.1933 5.6383 -0.3662 C 0 0 0 0 0 0 -1.5034 6.9391 -0.6460 N 0 0 0 0 0 0 -0.6910 7.7649 0.0176 C 0 0 0 0 0 0 0.3172 7.4682 0.8545 N 0 0 0 0 0 0 0.6035 6.1812 1.1175 N 0 0 0 0 0 0 -0.9992 9.4871 -0.2883 S 0 0 0 0 0 0 -0.2042 10.2584 1.1622 C 0 0 0 0 0 0 -0.4480 11.7594 1.3015 C 0 0 0 0 0 0 -0.1094 12.3185 2.3410 O 0 0 0 0 0 0 -1.0235 12.3784 0.2578 N 0 0 0 0 0 0 -1.3787 13.7407 0.0697 C 0 0 0 0 0 0 -1.1096 14.7824 0.9915 C 0 0 0 0 0 0 -1.5051 16.1035 0.7018 C 0 0 0 0 0 0 -2.1682 16.3965 -0.5053 C 0 0 0 0 0 0 -2.4351 15.3648 -1.4254 C 0 0 0 0 0 0 -2.0407 14.0449 -1.1375 C 0 0 0 0 0 0 -2.2983 13.0559 -2.0277 F 0 0 0 0 0 0 -2.7522 3.8021 -2.6197 H 0 0 0 0 0 0 -3.8585 4.2042 -1.2864 H 0 0 0 0 0 0 -3.1006 5.4961 -2.2375 H 0 0 0 0 0 0 -2.2716 1.7071 -1.1769 H 0 0 0 0 0 0 -0.9048 0.0016 -0.0025 H 0 0 0 0 0 0 0.9378 0.7079 1.5120 H 0 0 0 0 0 0 1.4133 3.1223 1.8534 H 0 0 0 0 0 0 -0.5683 9.7701 2.0669 H 0 0 0 0 0 0 0.8720 10.0885 1.1182 H 0 0 0 0 0 0 -1.2643 11.7693 -0.5139 H 0 0 0 0 0 0 -0.6014 14.5987 1.9255 H 0 0 0 0 0 0 -1.2970 16.8928 1.4103 H 0 0 0 0 0 0 -2.4705 17.4103 -0.7255 H 0 0 0 0 0 0 -2.9419 15.5808 -2.3540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 M END > ZINC00917190 > -7.02815 > 0.000114899 > 1 > ZINC00917190-510 $$$$ ZINC00917456 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.2541 7.9837 7.5450 C 0 0 0 0 0 0 -2.9871 6.8285 6.8363 C 0 0 0 0 0 0 -4.3832 7.3448 6.4254 C 0 0 0 0 0 0 -3.1943 5.6458 7.8017 C 0 0 0 0 0 0 -2.1873 6.3751 5.6365 C 0 0 0 0 0 0 -0.9425 5.8881 5.7606 N 0 0 0 0 0 0 -0.3793 5.5282 4.5453 N 0 0 0 0 0 0 -1.2120 5.7513 3.5277 C 0 0 0 0 0 0 -2.7752 6.4287 3.9712 S 0 0 0 0 0 0 -0.7571 5.4265 2.2356 N 0 0 0 0 0 0 -1.4000 5.5565 1.0651 C 0 0 0 0 0 0 -2.5405 6.0019 0.9444 O 0 0 0 0 0 0 -0.6308 5.1096 -0.1880 C 0 0 2 0 0 0 -0.3022 3.6264 -0.0915 C 0 0 0 0 0 0 -1.2701 2.6491 -0.4094 C 0 0 0 0 0 0 -0.9518 1.2815 -0.3023 C 0 0 0 0 0 0 0.3325 0.8884 0.1211 C 0 0 0 0 0 0 1.3003 1.8625 0.4349 C 0 0 0 0 0 0 0.9902 3.2316 0.3255 C 0 0 0 0 0 0 1.9503 4.1628 0.6433 O 0 0 0 0 0 0 1.8689 5.4167 0.0855 C 0 0 0 0 0 0 0.6308 5.9464 -0.3463 C 0 0 0 0 0 0 0.5755 7.2381 -0.9134 C 0 0 0 0 0 0 1.7511 8.0027 -1.0404 C 0 0 0 0 0 0 2.9828 7.4785 -0.6026 C 0 0 0 0 0 0 3.0401 6.1884 -0.0402 C 0 0 0 0 0 0 -2.1043 8.8293 6.8728 H 0 0 0 0 0 0 -2.8105 8.3421 8.4114 H 0 0 0 0 0 0 -1.2699 7.6711 7.8969 H 0 0 0 0 0 0 -4.9677 6.5708 5.9263 H 0 0 0 0 0 0 -4.9576 7.6711 7.2930 H 0 0 0 0 0 0 -4.3138 8.1968 5.7478 H 0 0 0 0 0 0 -2.2407 5.2572 8.1619 H 0 0 0 0 0 0 -3.7777 5.9368 8.6755 H 0 0 0 0 0 0 -3.7158 4.8221 7.3128 H 0 0 0 0 0 0 0.1761 5.0463 2.1907 H 0 0 0 0 0 0 -1.2602 5.2664 -1.0652 H 0 0 0 0 0 0 -2.2594 2.9455 -0.7291 H 0 0 0 0 0 0 -1.6939 0.5333 -0.5429 H 0 0 0 0 0 0 0.5766 -0.1607 0.2052 H 0 0 0 0 0 0 2.2856 1.5601 0.7589 H 0 0 0 0 0 0 -0.3684 7.6475 -1.2455 H 0 0 0 0 0 0 1.7082 8.9927 -1.4718 H 0 0 0 0 0 0 3.8848 8.0654 -0.6981 H 0 0 0 0 0 0 3.9853 5.7867 0.2947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00917456 > 13_ANS_11_14_22_37 > -12.5206 > 9.42812e-05 > 1 > 13_ANS_11_14_22_37 > 13_ANS_11_14_22_37 > ZINC00917456-511 $$$$ ZINC00924427 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -1.2859 1.9528 -1.1574 C 0 0 0 0 0 0 -0.4300 0.9101 -1.5616 C 0 0 0 0 0 0 0.9630 1.0381 -1.3974 C 0 0 0 0 0 0 1.5050 2.2126 -0.8375 C 0 0 0 0 0 0 0.6454 3.2533 -0.4294 C 0 0 0 0 0 0 -0.7479 3.1252 -0.5920 C 0 0 0 0 0 0 2.9457 2.3335 -0.6522 C 0 0 0 0 0 0 3.6892 1.6806 0.3009 C 0 0 0 0 0 0 5.3845 2.0518 0.2824 S 0 0 0 0 0 0 5.1552 3.1361 -1.0780 C 0 0 0 0 0 0 3.7872 3.1865 -1.4869 C 0 0 0 0 0 0 3.5826 4.0433 -2.6006 C 0 0 0 0 0 0 4.5974 4.7144 -3.1721 N 0 0 0 0 0 0 5.8155 4.5684 -2.6646 C 0 0 0 0 0 0 6.1946 3.8130 -1.6395 N 0 0 0 0 0 0 2.0270 4.2922 -3.3823 S 0 0 0 0 0 0 1.8785 2.8315 -4.4580 C 0 0 0 0 0 0 0.4487 2.4581 -4.8473 C 0 0 0 0 0 0 0.2745 1.5411 -5.6455 O 0 0 0 0 0 0 -0.5344 3.1771 -4.2793 N 0 0 0 0 0 0 -1.9465 3.0548 -4.3847 C 0 0 0 0 0 0 -2.7197 4.0996 -3.8123 C 0 0 0 0 0 0 -4.1320 4.0614 -3.8373 C 0 0 0 0 0 0 -4.7450 2.9546 -4.4419 C 0 0 0 0 0 0 -4.0053 1.9317 -4.9957 C 0 0 0 0 0 0 -2.6014 1.9448 -4.9853 C 0 0 0 0 0 0 -4.8420 0.9901 -5.5018 O 0 0 0 0 0 0 -6.1427 1.4598 -5.2577 C 0 0 0 0 0 0 -6.0681 2.6903 -4.5842 O 0 0 0 0 0 0 -2.3543 1.8551 -1.2895 H 0 0 0 0 0 0 -0.8429 0.0138 -2.0020 H 0 0 0 0 0 0 1.6143 0.2333 -1.7069 H 0 0 0 0 0 0 1.0543 4.1517 0.0102 H 0 0 0 0 0 0 -1.4048 3.9243 -0.2806 H 0 0 0 0 0 0 3.3168 0.9892 1.0437 H 0 0 0 0 0 0 6.5995 5.1291 -3.1524 H 0 0 0 0 0 0 2.4679 2.9956 -5.3602 H 0 0 0 0 0 0 2.3164 1.9739 -3.9472 H 0 0 0 0 0 0 -0.1919 3.9091 -3.6729 H 0 0 0 0 0 0 -2.2317 4.9432 -3.3464 H 0 0 0 0 0 0 -4.7237 4.8545 -3.4054 H 0 0 0 0 0 0 -2.0674 1.1151 -5.4215 H 0 0 0 0 0 0 -6.6833 0.7379 -4.6445 H 0 0 0 0 0 0 -6.6663 1.5923 -6.2052 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC00924427 > -34.04 > 0.000138224 > 1 > ZINC00924427-512 $$$$ ZINC00925058 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 11.9240 -1.8879 -1.4653 C 0 0 0 0 0 0 10.5439 -1.7466 -0.9133 C 0 0 0 0 0 0 10.0282 -2.5192 0.0461 N 0 0 0 0 0 0 8.7381 -2.0468 0.2631 N 0 0 0 0 0 0 8.5674 -1.0196 -0.5766 C 0 0 0 0 0 0 9.6669 -0.8156 -1.3186 N 0 0 0 0 0 0 9.8642 0.1723 -2.3061 C 0 0 0 0 0 0 10.0459 1.5201 -1.9291 C 0 0 0 0 0 0 10.2463 2.5055 -2.9156 C 0 0 0 0 0 0 10.2670 2.1451 -4.2776 C 0 0 0 0 0 0 10.0865 0.8001 -4.6544 C 0 0 0 0 0 0 9.8854 -0.1869 -3.6704 C 0 0 0 0 0 0 10.1135 0.3603 -6.3213 Cl 0 0 0 0 0 0 7.0987 -0.0539 -0.7334 S 0 0 0 0 0 0 6.4627 -0.1614 0.9818 C 0 0 1 0 0 0 6.5204 -1.2019 1.3023 H 0 0 0 0 0 0 7.3238 0.6916 1.9335 C 0 0 0 0 0 0 4.9714 0.1996 1.1006 C 0 0 0 0 0 0 4.4936 0.4429 2.2070 O 0 0 0 0 0 0 4.2730 0.2305 -0.0479 N 0 0 0 0 0 0 2.9017 0.5219 -0.2810 C 0 0 0 0 0 0 1.9094 0.5080 0.7293 C 0 0 0 0 0 0 0.5671 0.7926 0.4113 C 0 0 0 0 0 0 0.2007 1.0869 -0.9153 C 0 0 0 0 0 0 1.1794 1.0927 -1.9265 C 0 0 0 0 0 0 2.5220 0.8082 -1.6103 C 0 0 0 0 0 0 11.8817 -2.2210 -2.5020 H 0 0 0 0 0 0 12.4504 -0.9347 -1.4177 H 0 0 0 0 0 0 12.4856 -2.6227 -0.8877 H 0 0 0 0 0 0 10.0282 1.8019 -0.8853 H 0 0 0 0 0 0 10.3825 3.5383 -2.6284 H 0 0 0 0 0 0 10.4200 2.8996 -5.0360 H 0 0 0 0 0 0 9.7437 -1.2158 -3.9681 H 0 0 0 0 0 0 6.9772 0.6090 2.9648 H 0 0 0 0 0 0 8.3655 0.3724 1.9236 H 0 0 0 0 0 0 7.2907 1.7460 1.6581 H 0 0 0 0 0 0 4.8434 0.0735 -0.8659 H 0 0 0 0 0 0 2.1504 0.2750 1.7555 H 0 0 0 0 0 0 -0.1818 0.7819 1.1898 H 0 0 0 0 0 0 -0.8299 1.3047 -1.1562 H 0 0 0 0 0 0 0.9000 1.3152 -2.9460 H 0 0 0 0 0 0 3.2586 0.8176 -2.4004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00925058 > 15_S_14_18_17_16 > 8.10771 > 7.53839e-05 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC00925058-513 $$$$ ZINC00925059 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 11.9906 -2.0561 0.8066 C 0 0 0 0 0 0 10.5588 -1.9953 0.3878 C 0 0 0 0 0 0 9.9161 -2.9706 -0.2595 N 0 0 0 0 0 0 8.6213 -2.5044 -0.4618 N 0 0 0 0 0 0 8.5746 -1.2791 0.0729 C 0 0 0 0 0 0 9.7574 -0.9425 0.6104 N 0 0 0 0 0 0 10.0913 0.2634 1.2617 C 0 0 0 0 0 0 10.2620 0.2838 2.6625 C 0 0 0 0 0 0 10.5980 1.4877 3.3124 C 0 0 0 0 0 0 10.7636 2.6701 2.5640 C 0 0 0 0 0 0 10.5933 2.6504 1.1661 C 0 0 0 0 0 0 10.2586 1.4483 0.5138 C 0 0 0 0 0 0 10.7960 4.0983 0.2524 Cl 0 0 0 0 0 0 7.1595 -0.2247 0.1077 S 0 0 0 0 0 0 6.3061 -0.7846 -1.4149 C 0 0 2 0 0 0 6.2997 -1.8749 -1.4200 H 0 0 0 0 0 0 7.0545 -0.2942 -2.6692 C 0 0 0 0 0 0 4.8202 -0.3884 -1.4653 C 0 0 0 0 0 0 4.1913 -0.5376 -2.5110 O 0 0 0 0 0 0 4.2970 0.1143 -0.3333 N 0 0 0 0 0 0 2.9802 0.5694 -0.0532 C 0 0 0 0 0 0 1.8514 0.2573 -0.8495 C 0 0 0 0 0 0 0.5754 0.7353 -0.4926 C 0 0 0 0 0 0 0.4117 1.5223 0.6626 C 0 0 0 0 0 0 1.5270 1.8284 1.4644 C 0 0 0 0 0 0 2.8034 1.3510 1.1091 C 0 0 0 0 0 0 12.5298 -1.1831 0.4393 H 0 0 0 0 0 0 12.0630 -2.0895 1.8933 H 0 0 0 0 0 0 12.4626 -2.9509 0.3998 H 0 0 0 0 0 0 10.1308 -0.6199 3.2414 H 0 0 0 0 0 0 10.7265 1.5060 4.3852 H 0 0 0 0 0 0 11.0199 3.5951 3.0605 H 0 0 0 0 0 0 10.1278 1.4420 -0.5587 H 0 0 0 0 0 0 8.0787 -0.6651 -2.6933 H 0 0 0 0 0 0 6.5701 -0.6421 -3.5828 H 0 0 0 0 0 0 7.0888 0.7948 -2.7085 H 0 0 0 0 0 0 4.9770 0.2254 0.4045 H 0 0 0 0 0 0 1.9360 -0.3531 -1.7360 H 0 0 0 0 0 0 -0.2786 0.4938 -1.1085 H 0 0 0 0 0 0 -0.5684 1.8879 0.9336 H 0 0 0 0 0 0 1.4033 2.4302 2.3530 H 0 0 0 0 0 0 3.6473 1.5970 1.7370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00925059 > 15_R_14_18_17_16 > 8.17191 > 5.38203e-05 > 1 > 15_R_14_18_17_16 > 15_R_14_18_17_16 > ZINC00925059-514 $$$$ ZINC00929791 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.8779 1.4846 -0.1179 C 0 0 0 0 0 0 -0.4144 0.9253 -0.0991 C 0 0 0 0 0 0 -1.5435 1.7638 -0.0330 C 0 0 0 0 0 0 -1.3803 3.1664 0.0069 C 0 0 0 0 0 0 -0.0864 3.7243 -0.0001 C 0 0 0 0 0 0 1.0431 2.8823 -0.0650 C 0 0 0 0 0 0 0.0705 5.2277 0.0743 C 0 0 0 0 0 0 -0.3543 5.7921 1.4384 C 0 0 0 0 0 0 -1.7331 5.4242 1.9995 C 0 0 0 0 0 0 -2.0287 5.9538 3.2759 C 0 0 0 0 0 0 -3.2699 5.7244 3.8946 C 0 0 0 0 0 0 -4.2446 4.9569 3.2386 C 0 0 0 0 0 0 -3.9701 4.4184 1.9699 C 0 0 0 0 0 0 -2.7241 4.6385 1.3329 C 0 0 0 0 0 0 -2.5140 4.0216 0.0603 N 0 0 0 0 0 0 -3.2896 4.2765 -1.0276 C 0 0 0 0 0 0 -4.2812 5.0089 -0.9838 O 0 0 0 0 0 0 -2.9072 3.6160 -2.3652 C 0 0 0 0 0 0 -3.8188 4.2189 -3.8206 S 0 0 0 0 0 0 -3.3830 3.1005 -5.1193 C 0 0 0 0 0 0 -2.0265 2.9033 -5.4456 C 0 0 0 0 0 0 -1.6717 2.0200 -6.4841 C 0 0 0 0 0 0 -2.6745 1.3346 -7.1977 C 0 0 0 0 0 0 -4.0317 1.5309 -6.8750 C 0 0 0 0 0 0 -4.3897 2.4122 -5.8356 C 0 0 0 0 0 0 -5.6815 2.5913 -5.5244 N 0 0 0 0 0 0 1.7440 0.8401 -0.1639 H 0 0 0 0 0 0 -0.5391 -0.1476 -0.1293 H 0 0 0 0 0 0 -2.5323 1.3276 -0.0085 H 0 0 0 0 0 0 2.0392 3.3011 -0.0681 H 0 0 0 0 0 0 1.1050 5.5050 -0.1304 H 0 0 0 0 0 0 -0.5213 5.6873 -0.7183 H 0 0 0 0 0 0 0.3792 5.4662 2.1771 H 0 0 0 0 0 0 -0.2829 6.8798 1.4049 H 0 0 0 0 0 0 -1.2938 6.5545 3.7922 H 0 0 0 0 0 0 -3.4755 6.1421 4.8695 H 0 0 0 0 0 0 -5.2028 4.7809 3.7054 H 0 0 0 0 0 0 -4.7320 3.8289 1.4799 H 0 0 0 0 0 0 -1.8437 3.7614 -2.5525 H 0 0 0 0 0 0 -3.0816 2.5435 -2.2838 H 0 0 0 0 0 0 -1.2568 3.4355 -4.9078 H 0 0 0 0 0 0 -0.6313 1.8712 -6.7350 H 0 0 0 0 0 0 -2.4041 0.6566 -7.9942 H 0 0 0 0 0 0 -4.7911 0.9953 -7.4256 H 0 0 0 0 0 0 -5.8672 3.3579 -4.8874 H 0 0 0 0 0 0 -6.3840 2.4486 -6.2329 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00929791 > 59.7822 > 0.000111944 > 1 > ZINC00929791-515 $$$$ ZINC00930029 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 5.7335 -4.0096 0.5911 C 0 0 0 0 0 0 4.6311 -3.0867 1.0804 C 0 0 0 0 0 0 4.5623 -1.7564 0.6272 C 0 0 0 0 0 0 3.5271 -0.9290 1.1015 C 0 0 0 0 0 0 3.4384 0.4125 0.6592 C 0 0 0 0 0 0 2.3887 1.1933 1.1623 C 0 0 0 0 0 0 1.4717 0.6831 2.0550 C 0 0 0 0 0 0 1.5414 -0.6421 2.5056 C 0 0 0 0 0 0 2.5820 -1.4700 2.0273 C 0 0 0 0 0 0 2.6572 -2.7461 2.4551 N 0 0 0 0 0 0 3.6510 -3.5243 1.9935 C 0 0 0 0 0 0 3.6524 -5.1749 2.6199 S 0 0 0 0 0 0 2.2254 -5.2920 3.7517 C 0 0 0 0 0 0 2.0372 -6.6564 4.4137 C 0 0 0 0 0 0 1.0980 -6.8150 5.1897 O 0 0 0 0 0 0 2.9285 -7.6081 4.0963 N 0 0 0 0 0 0 3.0023 -8.9431 4.5474 C 0 0 0 0 0 0 4.0046 -9.6862 4.0661 N 0 0 0 0 0 0 3.9336 -10.9677 4.6072 C 0 0 0 0 0 0 4.8129 -12.0401 4.3448 C 0 0 0 0 0 0 4.6378 -13.2975 4.9561 C 0 0 0 0 0 0 3.5691 -13.5043 5.8491 C 0 0 0 0 0 0 2.6750 -12.4540 6.1313 C 0 0 0 0 0 0 2.8587 -11.2021 5.5155 C 0 0 0 0 0 0 1.8996 -9.7355 5.6889 S 0 0 0 0 0 0 0.5688 1.6429 2.3783 O 0 0 0 0 0 0 0.9481 2.7858 1.6548 C 0 0 0 0 0 0 2.0927 2.4887 0.8955 O 0 0 0 0 0 0 5.3069 -4.8761 0.0845 H 0 0 0 0 0 0 6.3998 -3.5045 -0.1086 H 0 0 0 0 0 0 6.3326 -4.3645 1.4306 H 0 0 0 0 0 0 5.2912 -1.3758 -0.0729 H 0 0 0 0 0 0 4.1453 0.8332 -0.0394 H 0 0 0 0 0 0 0.8157 -1.0252 3.2042 H 0 0 0 0 0 0 2.3330 -4.5408 4.5346 H 0 0 0 0 0 0 1.3167 -5.0477 3.2010 H 0 0 0 0 0 0 3.6432 -7.3232 3.4433 H 0 0 0 0 0 0 5.6313 -11.8804 3.6604 H 0 0 0 0 0 0 5.3246 -14.1039 4.7392 H 0 0 0 0 0 0 3.4361 -14.4706 6.3177 H 0 0 0 0 0 0 1.8509 -12.5993 6.8145 H 0 0 0 0 0 0 0.1357 3.0853 0.9915 H 0 0 0 0 0 0 1.1681 3.6002 2.3462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00930029 > -52.2461 > 9.92206e-05 > 1 > ZINC00930029-516 $$$$ ZINC00930733 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.6205 -0.1744 1.5724 C 0 0 0 0 0 0 -2.5106 1.1754 2.2714 C 0 0 0 0 0 0 -3.1777 1.3596 3.3701 N 0 0 0 0 0 0 -3.0541 2.5909 4.0228 C 0 0 0 0 0 0 -3.7734 2.8132 5.2140 C 0 0 0 0 0 0 -3.6626 4.0419 5.8923 C 0 0 0 0 0 0 -2.8299 5.0569 5.3828 C 0 0 0 0 0 0 -2.1083 4.8432 4.1936 C 0 0 0 0 0 0 -2.2199 3.6118 3.5140 C 0 0 0 0 0 0 -1.4657 3.3531 2.2424 C 0 0 0 0 0 0 -0.7202 4.2211 1.7809 O 0 0 0 0 0 0 -1.6649 2.1409 1.6578 N 0 0 0 0 0 0 -0.9780 1.8248 0.3846 C 0 0 0 0 0 0 0.3382 1.0634 0.5267 C 0 0 0 0 0 0 1.2379 1.3239 1.5828 C 0 0 0 0 0 0 2.4415 0.6007 1.6867 C 0 0 0 0 0 0 2.7781 -0.3932 0.7417 C 0 0 0 0 0 0 1.8765 -0.6411 -0.3165 C 0 0 0 0 0 0 0.6721 0.0801 -0.4267 C 0 0 0 0 0 0 4.0404 -1.1486 0.8541 C 0 0 0 0 0 0 4.0753 -2.5410 0.6121 C 0 0 0 0 0 0 5.2796 -3.2644 0.7195 C 0 0 0 0 0 0 6.4695 -2.6019 1.0706 C 0 0 0 0 0 0 6.4516 -1.2167 1.3140 C 0 0 0 0 0 0 5.2448 -0.4977 1.2065 C 0 0 0 0 0 0 7.9449 -3.4849 1.2019 Cl 0 0 0 0 0 0 -2.7243 6.2248 6.0282 N 0 0 0 0 0 0 -1.6399 -0.6045 1.3722 H 0 0 0 0 0 0 -3.1520 -0.8840 2.2075 H 0 0 0 0 0 0 -3.1822 -0.0864 0.6429 H 0 0 0 0 0 0 -4.4136 2.0399 5.6129 H 0 0 0 0 0 0 -4.2222 4.1937 6.8034 H 0 0 0 0 0 0 -1.4679 5.6169 3.7942 H 0 0 0 0 0 0 -0.7484 2.7398 -0.1647 H 0 0 0 0 0 0 -1.6452 1.2970 -0.2962 H 0 0 0 0 0 0 1.0256 2.0833 2.3205 H 0 0 0 0 0 0 3.1102 0.8126 2.5083 H 0 0 0 0 0 0 2.1142 -1.3848 -1.0630 H 0 0 0 0 0 0 0.0068 -0.1290 -1.2520 H 0 0 0 0 0 0 3.1684 -3.0661 0.3505 H 0 0 0 0 0 0 5.2914 -4.3284 0.5347 H 0 0 0 0 0 0 7.3649 -0.7059 1.5813 H 0 0 0 0 0 0 5.2496 0.5673 1.3875 H 0 0 0 0 0 0 -2.0979 6.9494 5.7081 H 0 0 0 0 0 0 -3.1896 6.3889 6.9089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00930733 > -3.13682 > 8.31829e-05 > 1 > ZINC00930733-517 $$$$ ZINC00930736 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.6200 -0.1723 1.5649 C 0 0 0 0 0 0 -2.5102 1.1760 2.2668 C 0 0 0 0 0 0 -3.1772 1.3576 3.3661 N 0 0 0 0 0 0 -3.0542 2.5878 4.0211 C 0 0 0 0 0 0 -3.7734 2.8073 5.2129 C 0 0 0 0 0 0 -3.6635 4.0348 5.8935 C 0 0 0 0 0 0 -2.8316 5.0514 5.3857 C 0 0 0 0 0 0 -2.1104 4.8405 4.1957 C 0 0 0 0 0 0 -2.2212 3.6103 3.5139 C 0 0 0 0 0 0 -1.4673 3.3546 2.2415 C 0 0 0 0 0 0 -0.7231 4.2244 1.7811 O 0 0 0 0 0 0 -1.6651 2.1431 1.6549 N 0 0 0 0 0 0 -0.9775 1.8295 0.3815 C 0 0 0 0 0 0 0.3381 1.0672 0.5238 C 0 0 0 0 0 0 1.2439 1.3376 1.5721 C 0 0 0 0 0 0 2.4469 0.6137 1.6773 C 0 0 0 0 0 0 2.7769 -0.3909 0.7412 C 0 0 0 0 0 0 1.8692 -0.6484 -0.3096 C 0 0 0 0 0 0 0.6654 0.0735 -0.4211 C 0 0 0 0 0 0 4.0385 -1.1473 0.8549 C 0 0 0 0 0 0 4.0718 -2.5413 0.6217 C 0 0 0 0 0 0 5.2754 -3.2654 0.7306 C 0 0 0 0 0 0 6.4669 -2.6006 1.0750 C 0 0 0 0 0 0 6.4503 -1.2138 1.3095 C 0 0 0 0 0 0 5.2444 -0.4954 1.2000 C 0 0 0 0 0 0 7.9080 -0.3936 1.7301 Cl 0 0 0 0 0 0 -2.7266 6.2181 6.0332 N 0 0 0 0 0 0 -1.6395 -0.6031 1.3666 H 0 0 0 0 0 0 -3.1541 -0.8824 2.1973 H 0 0 0 0 0 0 -3.1793 -0.0819 0.6341 H 0 0 0 0 0 0 -4.4130 2.0327 5.6104 H 0 0 0 0 0 0 -4.2232 4.1846 6.8048 H 0 0 0 0 0 0 -1.4710 5.6156 3.7973 H 0 0 0 0 0 0 -0.7466 2.7455 -0.1658 H 0 0 0 0 0 0 -1.6444 1.3037 -0.3010 H 0 0 0 0 0 0 1.0367 2.1055 2.3024 H 0 0 0 0 0 0 3.1201 0.8340 2.4930 H 0 0 0 0 0 0 2.1017 -1.4001 -1.0497 H 0 0 0 0 0 0 -0.0046 -0.1432 -1.2405 H 0 0 0 0 0 0 3.1629 -3.0667 0.3658 H 0 0 0 0 0 0 5.2839 -4.3308 0.5523 H 0 0 0 0 0 0 7.3927 -3.1507 1.1600 H 0 0 0 0 0 0 5.2524 0.5703 1.3747 H 0 0 0 0 0 0 -2.0835 6.9333 5.7256 H 0 0 0 0 0 0 -3.1727 6.3697 6.9260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00930736 > -2.47316 > 0.000108356 > 1 > ZINC00930736-518 $$$$ ZINC00930740 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.6143 -0.2197 1.7093 C 0 0 0 0 0 0 -2.5008 1.1592 2.3484 C 0 0 0 0 0 0 -3.1401 1.3827 3.4565 N 0 0 0 0 0 0 -3.0123 2.6413 4.0541 C 0 0 0 0 0 0 -3.7020 2.9059 5.2541 C 0 0 0 0 0 0 -3.5865 4.1628 5.8778 C 0 0 0 0 0 0 -2.7787 5.1638 5.3044 C 0 0 0 0 0 0 -2.0869 4.9078 4.1059 C 0 0 0 0 0 0 -2.2032 3.6481 3.4810 C 0 0 0 0 0 0 -1.4807 3.3440 2.2011 C 0 0 0 0 0 0 -0.7568 4.1994 1.6844 O 0 0 0 0 0 0 -1.6835 2.1072 1.6720 N 0 0 0 0 0 0 -1.0294 1.7461 0.3936 C 0 0 0 0 0 0 0.2934 0.9960 0.5305 C 0 0 0 0 0 0 1.2211 1.3048 1.5492 C 0 0 0 0 0 0 2.4259 0.5841 1.6557 C 0 0 0 0 0 0 2.7313 -0.4554 0.7517 C 0 0 0 0 0 0 1.8084 -0.7461 -0.2757 C 0 0 0 0 0 0 0.6022 -0.0290 -0.3873 C 0 0 0 0 0 0 4.0001 -1.1962 0.8685 C 0 0 0 0 0 0 5.2180 -0.4870 0.7675 C 0 0 0 0 0 0 6.4564 -1.1495 0.8687 C 0 0 0 0 0 0 6.4923 -2.5399 1.0765 C 0 0 0 0 0 0 5.2882 -3.2597 1.1847 C 0 0 0 0 0 0 4.0484 -2.5975 1.0840 C 0 0 0 0 0 0 2.6042 -3.5343 1.2507 Cl 0 0 0 0 0 0 -2.6685 6.3585 5.8978 N 0 0 0 0 0 0 -1.6346 -0.6504 1.5062 H 0 0 0 0 0 0 -3.1254 -0.9060 2.3854 H 0 0 0 0 0 0 -3.1968 -0.1761 0.7896 H 0 0 0 0 0 0 -4.3228 2.1435 5.7017 H 0 0 0 0 0 0 -4.1233 4.3469 6.7966 H 0 0 0 0 0 0 -1.4659 5.6703 3.6574 H 0 0 0 0 0 0 -0.8193 2.6397 -0.1970 H 0 0 0 0 0 0 -1.7120 1.1888 -0.2472 H 0 0 0 0 0 0 1.0281 2.0982 2.2558 H 0 0 0 0 0 0 3.1227 0.8313 2.4436 H 0 0 0 0 0 0 2.0277 -1.5313 -0.9850 H 0 0 0 0 0 0 -0.0859 -0.2775 -1.1823 H 0 0 0 0 0 0 5.2000 0.5809 0.6031 H 0 0 0 0 0 0 7.3772 -0.5898 0.7857 H 0 0 0 0 0 0 7.4398 -3.0532 1.1555 H 0 0 0 0 0 0 5.3115 -4.3267 1.3506 H 0 0 0 0 0 0 -2.0500 7.0704 5.5367 H 0 0 0 0 0 0 -3.1023 6.5496 6.7891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00930740 > 4.6602 > 6.98926e-05 > 1 > ZINC00930740-519 $$$$ ZINC00934392 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 4.2547 3.7351 -1.2215 C 0 0 0 0 0 0 3.6011 4.2684 0.0620 C 0 0 0 0 0 0 2.1500 4.3619 -0.0726 N 0 0 0 0 0 0 1.2645 3.2538 0.0386 C 0 0 0 0 0 0 1.4768 1.8835 0.2824 C 0 0 0 0 0 0 0.3582 1.0140 0.3310 C 0 0 0 0 0 0 -0.9746 1.4952 0.1478 C 0 0 0 0 0 0 -1.1928 2.8740 -0.1087 C 0 0 0 0 0 0 -0.0439 3.6670 -0.1435 C 0 0 0 0 0 0 0.0146 5.0250 -0.3685 C 0 0 0 0 0 0 -1.1914 5.7152 -0.5899 C 0 0 0 0 0 0 -2.4026 4.9777 -0.5685 C 0 0 0 0 0 0 -2.4051 3.5760 -0.3306 C 0 0 0 0 0 0 1.4311 5.4841 -0.3244 C 0 0 0 0 0 0 1.8246 6.6387 -0.4872 O 0 0 0 0 0 0 -2.1144 0.6459 0.1693 N 0 0 0 0 0 0 -2.2641 -0.5703 0.7203 C 0 0 0 0 0 0 -1.3914 -1.1820 1.3319 O 0 0 0 0 0 0 -3.6419 -1.1432 0.5548 C 0 0 0 0 0 0 -4.7592 -0.3797 0.9694 C 0 0 0 0 0 0 -6.0652 -0.8919 0.8475 C 0 0 0 0 0 0 -6.2670 -2.1764 0.3114 C 0 0 0 0 0 0 -5.1626 -2.9453 -0.1009 C 0 0 0 0 0 0 -3.8518 -2.4404 0.0171 C 0 0 0 0 0 0 -2.5508 -3.4296 -0.5517 Cl 0 0 0 0 0 0 5.3367 3.6672 -1.1065 H 0 0 0 0 0 0 3.8855 2.7407 -1.4746 H 0 0 0 0 0 0 4.0532 4.3926 -2.0681 H 0 0 0 0 0 0 4.0125 5.2494 0.3067 H 0 0 0 0 0 0 3.8389 3.6184 0.9045 H 0 0 0 0 0 0 2.4743 1.4946 0.4257 H 0 0 0 0 0 0 0.5512 -0.0346 0.5031 H 0 0 0 0 0 0 -1.1847 6.7811 -0.7700 H 0 0 0 0 0 0 -3.3383 5.4923 -0.7346 H 0 0 0 0 0 0 -3.3487 3.0527 -0.3174 H 0 0 0 0 0 0 -2.9460 1.0206 -0.2548 H 0 0 0 0 0 0 -4.6171 0.5991 1.4054 H 0 0 0 0 0 0 -6.9119 -0.3041 1.1739 H 0 0 0 0 0 0 -7.2671 -2.5751 0.2189 H 0 0 0 0 0 0 -5.3184 -3.9309 -0.5149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC00934392 > 72.6947 > 9.0287e-05 > 1 > ZINC00934392-520 $$$$ ZINC00935962 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.8552 -6.8808 5.7561 C 0 0 0 0 0 0 4.5867 -6.5343 5.0041 C 0 0 0 0 0 0 3.3283 -6.8367 5.5586 C 0 0 0 0 0 0 2.1535 -6.5143 4.8553 C 0 0 0 0 0 0 2.2241 -5.8827 3.5961 C 0 0 0 0 0 0 3.4865 -5.5646 3.0374 C 0 0 0 0 0 0 4.6640 -5.9025 3.7469 C 0 0 0 0 0 0 3.5095 -4.9483 1.7579 N 0 0 0 0 0 0 4.4668 -4.2012 1.1859 C 0 0 0 0 0 0 5.5457 -3.9060 1.6922 O 0 0 0 0 0 0 4.1151 -3.6408 -0.1863 C 0 0 0 0 0 0 3.3905 -2.3730 -0.0274 N 0 0 0 0 0 0 4.1616 -1.2038 0.2014 C 0 0 0 0 0 0 3.6806 0.0057 0.2909 N 0 0 0 0 0 0 2.3106 0.0615 0.1529 C 0 0 0 0 0 0 1.4499 -0.9826 -0.0500 C 0 0 0 0 0 0 2.0381 -2.3412 -0.1348 C 0 0 0 0 0 0 1.3460 -3.3548 -0.2648 O 0 0 0 0 0 0 0.0812 -0.6014 -0.1467 C 0 0 0 0 0 0 -0.0957 0.7548 -0.0142 C 0 0 0 0 0 0 1.4398 1.5691 0.2273 S 0 0 0 0 0 0 -1.3401 1.5235 -0.0649 C 0 0 0 0 0 0 -2.4726 0.9958 -0.7259 C 0 0 0 0 0 0 -3.6819 1.7165 -0.7783 C 0 0 0 0 0 0 -3.7765 2.9787 -0.1641 C 0 0 0 0 0 0 -2.6596 3.5154 0.5021 C 0 0 0 0 0 0 -1.4520 2.7917 0.5515 C 0 0 0 0 0 0 0.9355 -5.5430 2.8640 C 0 0 0 0 0 0 6.2068 -6.0147 6.3172 H 0 0 0 0 0 0 5.6867 -7.6995 6.4562 H 0 0 0 0 0 0 6.6427 -7.1852 5.0659 H 0 0 0 0 0 0 3.2580 -7.3177 6.5237 H 0 0 0 0 0 0 1.1954 -6.7548 5.2926 H 0 0 0 0 0 0 5.6396 -5.6886 3.3362 H 0 0 0 0 0 0 2.6443 -5.0062 1.2407 H 0 0 0 0 0 0 3.5525 -4.3793 -0.7608 H 0 0 0 0 0 0 5.0367 -3.4853 -0.7501 H 0 0 0 0 0 0 5.2324 -1.3947 0.2975 H 0 0 0 0 0 0 -0.7025 -1.3284 -0.3018 H 0 0 0 0 0 0 -2.4181 0.0315 -1.2083 H 0 0 0 0 0 0 -4.5364 1.2999 -1.2914 H 0 0 0 0 0 0 -4.7033 3.5332 -0.2028 H 0 0 0 0 0 0 -2.7275 4.4827 0.9784 H 0 0 0 0 0 0 -0.6122 3.2212 1.0769 H 0 0 0 0 0 0 0.8728 -6.0918 1.9240 H 0 0 0 0 0 0 0.0596 -5.8003 3.4599 H 0 0 0 0 0 0 0.8870 -4.4751 2.6477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00935962 > -19.8412 > 0.000102768 > 1 > ZINC00935962-521 $$$$ ZINC00936139 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.7261 8.9060 -0.7234 C 0 0 0 0 0 0 1.2572 8.9271 -0.3459 C 0 0 0 0 0 0 0.5962 10.1237 -0.1746 C 0 0 0 0 0 0 -0.7744 10.1364 0.1793 C 0 0 0 0 0 0 -1.4588 8.9553 0.3569 C 0 0 0 0 0 0 -0.8049 7.7707 0.1899 N 0 0 0 0 0 0 0.5633 7.6984 -0.1640 C 0 0 0 0 0 0 0.9422 6.4265 -0.2592 N 0 0 0 0 0 0 -0.1774 5.6513 0.0305 C 0 0 0 0 0 0 -1.2450 6.4653 0.3063 C 0 0 0 0 0 0 -0.1067 4.1837 0.0155 C 0 0 0 0 0 0 1.0708 3.5182 -0.3906 C 0 0 0 0 0 0 1.1342 2.1113 -0.4046 C 0 0 0 0 0 0 0.0215 1.3453 -0.0027 C 0 0 0 0 0 0 -1.1624 2.0046 0.3913 C 0 0 0 0 0 0 -1.2233 3.4117 0.4017 C 0 0 0 0 0 0 0.1134 0.0042 -0.0141 N 0 0 0 0 0 0 -0.6573 -1.1490 1.0079 S 0 0 0 0 0 0 -2.0884 -1.1008 0.6752 O 0 0 0 0 0 0 0.1327 -2.3768 0.8425 O 0 0 0 0 0 0 -0.3886 -0.4938 2.6546 C 0 0 0 0 0 0 0.8878 -0.6020 3.2405 C 0 0 0 0 0 0 1.1110 -0.0722 4.5281 C 0 0 0 0 0 0 0.0596 0.5614 5.2214 C 0 0 0 0 0 0 -1.2166 0.6651 4.6315 C 0 0 0 0 0 0 -1.4436 0.1363 3.3444 C 0 0 0 0 0 0 0.3346 1.2100 6.7946 Cl 0 0 0 0 0 0 3.3291 8.6247 0.1403 H 0 0 0 0 0 0 2.9021 8.1712 -1.5102 H 0 0 0 0 0 0 3.0669 9.8767 -1.0837 H 0 0 0 0 0 0 1.1279 11.0614 -0.3112 H 0 0 0 0 0 0 -1.2904 11.0837 0.3122 H 0 0 0 0 0 0 -2.5070 8.9068 0.6275 H 0 0 0 0 0 0 -2.2676 6.2549 0.5685 H 0 0 0 0 0 0 1.9338 4.0925 -0.6956 H 0 0 0 0 0 0 2.0505 1.6335 -0.7191 H 0 0 0 0 0 0 -2.0400 1.4430 0.6755 H 0 0 0 0 0 0 -2.1376 3.8968 0.7062 H 0 0 0 0 0 0 0.8982 -0.3865 -0.5084 H 0 0 0 0 0 0 1.6841 -1.0902 2.6978 H 0 0 0 0 0 0 2.0867 -0.1502 4.9853 H 0 0 0 0 0 0 -2.0192 1.1504 5.1677 H 0 0 0 0 0 0 -2.4177 0.2102 2.8830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00936139 > -11.4984 > 0.000134679 > 1 > ZINC00936139-522 $$$$ ZINC00936139 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.7963 8.8474 -0.1430 C 0 0 0 0 0 0 1.2800 8.9298 -0.1785 C 0 0 0 0 0 0 0.6228 10.1446 -0.2304 C 0 0 0 0 0 0 -0.7992 10.1844 -0.2625 C 0 0 0 0 0 0 -1.5292 9.0108 -0.2412 C 0 0 0 0 0 0 -0.8377 7.8203 -0.1889 N 0 0 0 0 0 0 0.4841 7.7961 -0.1612 C 0 0 0 0 0 0 -0.3045 5.7324 -0.1164 C 0 0 0 0 0 0 -1.4048 6.5632 -0.1585 C 0 0 0 0 0 0 -0.2021 4.2729 -0.0590 C 0 0 0 0 0 0 0.8794 3.5904 -0.6588 C 0 0 0 0 0 0 0.9539 2.1843 -0.6045 C 0 0 0 0 0 0 -0.0453 1.4386 0.0545 C 0 0 0 0 0 0 -1.1272 2.1214 0.6518 C 0 0 0 0 0 0 -1.2039 3.5261 0.5948 C 0 0 0 0 0 0 0.0543 0.0976 0.0752 N 0 0 0 0 0 0 -0.7428 -1.0674 1.0677 S 0 0 0 0 0 0 -2.1809 -0.8925 0.8191 O 0 0 0 0 0 0 -0.0523 -2.3296 0.7742 O 0 0 0 0 0 0 -0.3404 -0.5467 2.7343 C 0 0 0 0 0 0 0.9772 -0.7060 3.2063 C 0 0 0 0 0 0 1.3085 -0.2747 4.5073 C 0 0 0 0 0 0 0.3230 0.3112 5.3276 C 0 0 0 0 0 0 -0.9962 0.4608 4.8536 C 0 0 0 0 0 0 -1.3313 0.0309 3.5532 C 0 0 0 0 0 0 0.7330 0.8526 6.9114 Cl 0 0 0 0 0 0 3.1324 8.3479 0.7666 H 0 0 0 0 0 0 3.1706 8.2896 -1.0025 H 0 0 0 0 0 0 3.2526 9.8381 -0.1658 H 0 0 0 0 0 0 1.1911 11.0720 -0.2470 H 0 0 0 0 0 0 -1.3137 11.1439 -0.3039 H 0 0 0 0 0 0 -2.6161 8.9653 -0.2632 H 0 0 0 0 0 0 -2.4650 6.3413 -0.1760 H 0 0 0 0 0 0 1.6502 4.1301 -1.1881 H 0 0 0 0 0 0 1.7848 1.6821 -1.0802 H 0 0 0 0 0 0 -1.9226 1.5800 1.1424 H 0 0 0 0 0 0 -2.0434 4.0223 1.0591 H 0 0 0 0 0 0 0.7407 -0.3260 -0.5287 H 0 0 0 0 0 0 1.7213 -1.1608 2.5684 H 0 0 0 0 0 0 2.3160 -0.3947 4.8792 H 0 0 0 0 0 0 -1.7493 0.9017 5.4908 H 0 0 0 0 0 0 -2.3409 0.1355 3.1829 H 0 0 0 0 0 0 0.8506 6.5183 -0.1138 N 0 3 0 0 0 0 1.7981 6.1721 -0.0617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 9 1 0 0 0 6 7 1 0 0 0 7 43 2 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 8 43 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC00936139 > 23.8713 > 7.45619e-05 > 1 > ZINC00936139-523 $$$$ ZINC00937463 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.4281 3.3714 -0.5646 C 0 0 0 0 0 0 1.6189 1.8954 -0.2836 C 0 0 0 0 0 0 1.3522 1.3789 0.9996 C 0 0 0 0 0 0 1.5301 0.0074 1.2654 C 0 0 0 0 0 0 1.9764 -0.8674 0.2452 C 0 0 0 0 0 0 2.2492 -0.3398 -1.0352 C 0 0 0 0 0 0 2.0709 1.0315 -1.3003 C 0 0 0 0 0 0 2.1924 -2.2612 0.4265 N 0 0 0 0 0 0 1.8838 -3.0677 1.4576 C 0 0 0 0 0 0 1.3142 -2.7063 2.4838 O 0 0 0 0 0 0 2.2640 -4.5408 1.3052 C 0 0 0 0 0 0 3.3983 -4.9004 -0.0834 S 0 0 0 0 0 0 3.6308 -6.6353 0.1759 C 0 0 0 0 0 0 2.8613 -7.3511 1.0063 N 0 0 0 0 0 0 3.3000 -8.6813 0.9660 N 0 0 0 0 0 0 4.3215 -8.7133 0.1048 C 0 0 0 0 0 0 4.5242 -7.4799 -0.3722 N 0 0 0 0 0 0 5.5392 -7.1843 -1.3046 C 0 0 0 0 0 0 5.8771 -5.9284 -1.8910 C 0 0 0 0 0 0 6.9219 -5.7606 -2.8196 C 0 0 0 0 0 0 7.6975 -6.8540 -3.2178 C 0 0 0 0 0 0 7.4138 -8.1112 -2.6736 C 0 0 0 0 0 0 6.3651 -8.2684 -1.7434 C 0 0 0 0 0 0 6.1372 -9.5669 -1.2320 C 0 0 0 0 0 0 5.1116 -9.8182 -0.2956 C 0 0 0 0 0 0 4.8601 -11.2054 0.2602 C 0 0 0 0 0 0 1.1750 3.5402 -1.6116 H 0 0 0 0 0 0 0.6229 3.7820 0.0455 H 0 0 0 0 0 0 2.3436 3.9186 -0.3389 H 0 0 0 0 0 0 1.0107 2.0308 1.7906 H 0 0 0 0 0 0 1.3207 -0.3437 2.2641 H 0 0 0 0 0 0 2.5954 -0.9835 -1.8304 H 0 0 0 0 0 0 2.2830 1.4163 -2.2872 H 0 0 0 0 0 0 2.6388 -2.7447 -0.3384 H 0 0 0 0 0 0 2.7242 -4.8721 2.2370 H 0 0 0 0 0 0 1.3452 -5.1152 1.1816 H 0 0 0 0 0 0 5.3502 -5.0251 -1.6539 H 0 0 0 0 0 0 7.1269 -4.7807 -3.2266 H 0 0 0 0 0 0 8.5009 -6.7302 -3.9302 H 0 0 0 0 0 0 8.0100 -8.9606 -2.9750 H 0 0 0 0 0 0 6.7590 -10.3870 -1.5604 H 0 0 0 0 0 0 3.8450 -11.5251 0.0223 H 0 0 0 0 0 0 5.5568 -11.9361 -0.1502 H 0 0 0 0 0 0 4.9671 -11.1984 1.3453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00937463 > 28.3551 > 0.000109237 > 1 > ZINC00937463-524 $$$$ ZINC00937464 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.4264 -2.7245 1.7927 C 0 0 0 0 0 0 2.4956 -1.5233 0.8713 C 0 0 0 0 0 0 3.0736 -1.6042 -0.4137 C 0 0 0 0 0 0 3.1315 -0.4781 -1.2671 C 0 0 0 0 0 0 3.7252 -0.6529 -2.5347 C 0 0 0 0 0 0 3.8128 0.4174 -3.4312 C 0 0 0 0 0 0 3.2994 1.6596 -3.0447 C 0 0 0 0 0 0 2.7095 1.8236 -1.7770 C 0 0 0 0 0 0 2.5944 0.7716 -0.8203 C 0 0 0 0 0 0 2.0311 0.8094 0.4711 N 0 0 0 0 0 0 1.9808 -0.2648 1.2669 C 0 0 0 0 0 0 1.3916 0.0765 2.4170 N 0 0 0 0 0 0 1.0720 1.4364 2.3068 N 0 0 0 0 0 0 1.4752 1.8603 1.1021 C 0 0 0 0 0 0 1.2755 3.5347 0.5665 S 0 0 0 0 0 0 0.0370 4.0880 1.7911 C 0 0 0 0 0 0 -0.4589 5.5184 1.5837 C 0 0 0 0 0 0 -1.5456 5.8479 2.0511 O 0 0 0 0 0 0 0.3507 6.3341 0.8853 N 0 0 0 0 0 0 0.1828 7.6990 0.5270 C 0 0 0 0 0 0 1.0167 8.2040 -0.4942 C 0 0 0 0 0 0 0.9202 9.5509 -0.8952 C 0 0 0 0 0 0 -0.0062 10.4070 -0.2735 C 0 0 0 0 0 0 -0.8341 9.9170 0.7522 C 0 0 0 0 0 0 -0.7404 8.5706 1.1558 C 0 0 0 0 0 0 -0.0969 11.7007 -0.6594 F 0 0 0 0 0 0 2.8643 -3.6103 1.3331 H 0 0 0 0 0 0 2.9618 -2.5162 2.7195 H 0 0 0 0 0 0 1.3881 -2.9438 2.0437 H 0 0 0 0 0 0 3.4771 -2.5489 -0.7480 H 0 0 0 0 0 0 4.1177 -1.6164 -2.8270 H 0 0 0 0 0 0 4.2663 0.2863 -4.4035 H 0 0 0 0 0 0 3.3551 2.4979 -3.7245 H 0 0 0 0 0 0 2.3457 2.8140 -1.5858 H 0 0 0 0 0 0 -0.8219 3.4162 1.7578 H 0 0 0 0 0 0 0.4582 4.0181 2.7945 H 0 0 0 0 0 0 1.1684 5.8698 0.5184 H 0 0 0 0 0 0 1.7346 7.5631 -0.9845 H 0 0 0 0 0 0 1.5557 9.9329 -1.6801 H 0 0 0 0 0 0 -1.5410 10.5775 1.2316 H 0 0 0 0 0 0 -1.3840 8.2340 1.9545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00937464 > 25.487 > 0.000136835 > 1 > ZINC00937464-525 $$$$ ZINC00937467 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.6757 2.0495 5.3156 C 0 0 0 0 0 0 -2.6048 1.9427 4.2497 C 0 0 0 0 0 0 -2.4698 0.7588 3.4983 C 0 0 0 0 0 0 -1.4780 0.6570 2.5041 C 0 0 0 0 0 0 -0.6121 1.7466 2.2436 C 0 0 0 0 0 0 -0.7473 2.9252 3.0083 C 0 0 0 0 0 0 -1.7395 3.0262 4.0019 C 0 0 0 0 0 0 0.4115 1.7318 1.2572 N 0 0 0 0 0 0 0.6225 0.8693 0.2481 C 0 0 0 0 0 0 -0.1055 -0.0808 -0.0310 O 0 0 0 0 0 0 1.8293 1.1711 -0.6349 C 0 0 0 0 0 0 1.3708 2.2026 -2.0533 S 0 0 0 0 0 0 0.5841 0.9256 -2.9788 C 0 0 0 0 0 0 1.2572 -0.0757 -3.5577 N 0 0 0 0 0 0 0.3151 -0.9231 -4.1669 N 0 0 0 0 0 0 -0.8697 -0.4125 -3.9365 C 0 0 0 0 0 0 -0.7201 0.7446 -3.2210 N 0 0 0 0 0 0 -1.8305 1.4452 -2.8803 C 0 0 0 0 0 0 -2.9867 0.7684 -3.3612 C 0 0 0 0 0 0 -2.5855 -0.7223 -4.2441 S 0 0 0 0 0 0 -1.8038 2.7086 -2.1303 C 0 0 0 0 0 0 -2.2274 2.7412 -0.7855 C 0 0 0 0 0 0 -2.2455 3.9518 -0.0665 C 0 0 0 0 0 0 -1.8411 5.1466 -0.6906 C 0 0 0 0 0 0 -1.4271 5.1278 -2.0360 C 0 0 0 0 0 0 -1.4167 3.9151 -2.7528 C 0 0 0 0 0 0 -3.8736 1.0766 5.7666 H 0 0 0 0 0 0 -3.3701 2.7312 6.1099 H 0 0 0 0 0 0 -4.6036 2.4216 4.8807 H 0 0 0 0 0 0 -3.1247 -0.0811 3.6805 H 0 0 0 0 0 0 -1.4020 -0.2714 1.9589 H 0 0 0 0 0 0 -0.0979 3.7703 2.8326 H 0 0 0 0 0 0 -1.8331 3.9392 4.5720 H 0 0 0 0 0 0 1.0422 2.5168 1.2769 H 0 0 0 0 0 0 2.2694 0.2353 -0.9823 H 0 0 0 0 0 0 2.5994 1.6820 -0.0576 H 0 0 0 0 0 0 -4.0152 1.0836 -3.2392 H 0 0 0 0 0 0 -2.5326 1.8262 -0.2963 H 0 0 0 0 0 0 -2.5694 3.9584 0.9645 H 0 0 0 0 0 0 -1.8534 6.0764 -0.1403 H 0 0 0 0 0 0 -1.1201 6.0433 -2.5206 H 0 0 0 0 0 0 -1.1015 3.9085 -3.7863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00937467 > 5.16313 > 9.54681e-05 > 1 > ZINC00937467-526 $$$$ ZINC00937561 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.5405 0.5484 -3.5993 C 0 0 0 0 0 0 2.7274 -0.0295 -2.4524 C 0 0 0 0 0 0 1.5858 -0.8065 -2.7424 C 0 0 0 0 0 0 0.8073 -1.3450 -1.7014 C 0 0 0 0 0 0 1.1686 -1.1114 -0.3624 C 0 0 0 0 0 0 2.3062 -0.3387 -0.0638 C 0 0 0 0 0 0 3.0894 0.2153 -1.1045 C 0 0 0 0 0 0 4.2622 0.9743 -0.8518 N 0 0 0 0 0 0 4.5647 1.7412 0.2103 C 0 0 0 0 0 0 3.8246 1.9184 1.1759 O 0 0 0 0 0 0 5.8567 2.3978 0.0441 C 0 0 0 0 0 0 7.0237 1.6930 0.0068 C 0 0 0 0 0 0 8.2446 2.3540 -0.1083 N 0 0 0 0 0 0 8.3364 3.7382 -0.1069 C 0 0 0 0 0 0 9.4340 4.4715 -0.1345 N 0 0 0 0 0 0 8.8673 5.7191 -0.0967 C 0 0 0 0 0 0 7.5335 5.7585 -0.0471 N 0 0 0 0 0 0 7.2101 4.4448 -0.0680 N 0 0 0 0 0 0 5.8475 3.9315 -0.0302 C 0 0 1 0 0 0 5.3951 4.2978 0.8928 H 0 0 0 0 0 0 5.0471 4.4471 -1.2246 C 0 0 0 0 0 0 3.9283 5.2841 -1.0249 C 0 0 0 0 0 0 3.1713 5.7300 -2.1261 C 0 0 0 0 0 0 3.5265 5.3383 -3.4317 C 0 0 0 0 0 0 4.6420 4.5049 -3.6363 C 0 0 0 0 0 0 5.4027 4.0646 -2.5374 C 0 0 0 0 0 0 5.0696 4.0048 -5.2300 Cl 0 0 0 0 0 0 7.1519 0.1793 0.1196 C 0 0 0 0 0 0 3.5887 1.6350 -3.5211 H 0 0 0 0 0 0 4.5552 0.1504 -3.5908 H 0 0 0 0 0 0 3.0952 0.3068 -4.5647 H 0 0 0 0 0 0 1.2974 -0.9927 -3.7668 H 0 0 0 0 0 0 -0.0668 -1.9377 -1.9298 H 0 0 0 0 0 0 0.5750 -1.5261 0.4392 H 0 0 0 0 0 0 2.5669 -0.1860 0.9733 H 0 0 0 0 0 0 4.9241 1.0154 -1.6084 H 0 0 0 0 0 0 9.1177 1.8471 -0.1088 H 0 0 0 0 0 0 9.4565 6.6249 -0.1014 H 0 0 0 0 0 0 3.6423 5.5827 -0.0258 H 0 0 0 0 0 0 2.3145 6.3689 -1.9683 H 0 0 0 0 0 0 2.9433 5.6751 -4.2761 H 0 0 0 0 0 0 6.2589 3.4282 -2.7065 H 0 0 0 0 0 0 6.7224 -0.3159 -0.7518 H 0 0 0 0 0 0 8.1925 -0.1381 0.1980 H 0 0 0 0 0 0 6.6332 -0.1844 1.0083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00937561 > 19_S_18_11_21_20 > 24.0951 > 8.82904e-05 > 1 > 19_S_18_11_21_20 > 19_S_18_11_21_20 > ZINC00937561-527 $$$$ ZINC00937562 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.9765 7.0130 -1.4707 C 0 0 0 0 0 0 4.4581 7.3306 -0.0648 C 0 0 0 0 0 0 4.8912 8.6394 0.2357 C 0 0 0 0 0 0 5.3283 8.9648 1.5331 C 0 0 0 0 0 0 5.3371 7.9807 2.5380 C 0 0 0 0 0 0 4.9083 6.6724 2.2467 C 0 0 0 0 0 0 4.4583 6.3391 0.9471 C 0 0 0 0 0 0 4.0493 5.0246 0.6024 N 0 0 0 0 0 0 3.4572 4.0981 1.3748 C 0 0 0 0 0 0 3.1640 4.2604 2.5576 O 0 0 0 0 0 0 3.1436 2.8937 0.6158 C 0 0 0 0 0 0 4.1197 2.0562 0.1638 C 0 0 0 0 0 0 3.7869 0.8798 -0.5044 N 0 0 0 0 0 0 2.4715 0.4622 -0.6474 C 0 0 0 0 0 0 2.0389 -0.6679 -1.1754 N 0 0 0 0 0 0 0.6903 -0.4893 -1.0056 C 0 0 0 0 0 0 0.3163 0.6536 -0.4251 N 0 0 0 0 0 0 1.5043 1.2640 -0.2096 N 0 0 0 0 0 0 1.6573 2.5732 0.4113 C 0 0 2 0 0 0 1.1963 2.5114 1.3984 H 0 0 0 0 0 0 0.9515 3.6498 -0.4120 C 0 0 0 0 0 0 1.2812 3.8426 -1.7731 C 0 0 0 0 0 0 0.6489 4.8553 -2.5201 C 0 0 0 0 0 0 -0.3122 5.6837 -1.9093 C 0 0 0 0 0 0 -0.6427 5.4983 -0.5535 C 0 0 0 0 0 0 -0.0126 4.4846 0.1932 C 0 0 0 0 0 0 -1.8168 6.5169 0.1930 Cl 0 0 0 0 0 0 5.6175 2.2567 0.3541 C 0 0 0 0 0 0 2.9582 6.6228 -1.4440 H 0 0 0 0 0 0 3.9734 7.9031 -2.1003 H 0 0 0 0 0 0 4.6244 6.2725 -1.9398 H 0 0 0 0 0 0 4.8874 9.4051 -0.5265 H 0 0 0 0 0 0 5.6562 9.9695 1.7580 H 0 0 0 0 0 0 5.6738 8.2267 3.5345 H 0 0 0 0 0 0 4.9351 5.9325 3.0335 H 0 0 0 0 0 0 4.1178 4.7867 -0.3728 H 0 0 0 0 0 0 4.4983 0.2344 -0.8150 H 0 0 0 0 0 0 -0.0368 -1.2250 -1.3182 H 0 0 0 0 0 0 2.0161 3.2088 -2.2496 H 0 0 0 0 0 0 0.8969 4.9956 -3.5622 H 0 0 0 0 0 0 -0.8005 6.4611 -2.4784 H 0 0 0 0 0 0 -0.2699 4.3574 1.2350 H 0 0 0 0 0 0 6.1933 1.4004 0.0007 H 0 0 0 0 0 0 5.9660 3.1350 -0.1902 H 0 0 0 0 0 0 5.8540 2.3952 1.4105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00937562 > 19_R_18_11_21_20 > 24.9845 > 7.99341e-05 > 1 > 19_R_18_11_21_20 > 19_R_18_11_21_20 > ZINC00937562-528 $$$$ ZINC00937575 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 5.0634 9.0540 5.8825 C 0 0 0 0 0 0 4.8484 8.1489 4.8099 O 0 0 0 0 0 0 5.8676 7.9619 3.9017 C 0 0 0 0 0 0 7.1210 8.6183 3.9641 C 0 0 0 0 0 0 8.1031 8.3640 2.9888 C 0 0 0 0 0 0 7.8461 7.4561 1.9444 C 0 0 0 0 0 0 6.6035 6.7900 1.8639 C 0 0 0 0 0 0 5.6262 7.0554 2.8503 C 0 0 0 0 0 0 6.3336 5.8456 0.7689 C 0 0 0 0 0 0 7.0641 5.6445 -0.3810 C 0 0 0 0 0 0 6.3862 4.4158 -1.4155 S 0 0 0 0 0 0 5.1023 4.2044 -0.2335 C 0 0 0 0 0 0 5.2116 5.0047 0.8254 N 0 0 0 0 0 0 4.0142 3.3128 -0.2902 N 0 0 0 0 0 0 3.7137 2.4189 -1.2432 C 0 0 0 0 0 0 4.3784 2.2431 -2.2634 O 0 0 0 0 0 0 2.4406 1.5937 -1.0055 C 0 0 1 0 0 0 1.6708 1.9724 -1.6799 H 0 0 0 0 0 0 2.6655 0.0907 -1.2672 C 0 0 0 0 0 0 1.4384 -0.6144 -1.1028 O 0 0 0 0 0 0 0.7320 -0.2764 0.0279 C 0 0 0 0 0 0 -0.3027 -1.1268 0.4627 C 0 0 0 0 0 0 -1.0348 -0.8175 1.6255 C 0 0 0 0 0 0 -0.7342 0.3474 2.3576 C 0 0 0 0 0 0 0.2918 1.2080 1.9214 C 0 0 0 0 0 0 1.0193 0.9099 0.7530 C 0 0 0 0 0 0 2.0048 1.7783 0.3448 O 0 0 0 0 0 0 4.1714 9.0887 6.5078 H 0 0 0 0 0 0 5.8950 8.7353 6.5124 H 0 0 0 0 0 0 5.2505 10.0654 5.5192 H 0 0 0 0 0 0 7.3539 9.3204 4.7497 H 0 0 0 0 0 0 9.0577 8.8668 3.0431 H 0 0 0 0 0 0 8.6155 7.2719 1.2103 H 0 0 0 0 0 0 4.6677 6.5597 2.8063 H 0 0 0 0 0 0 7.9642 6.1501 -0.6910 H 0 0 0 0 0 0 3.3813 3.3328 0.4952 H 0 0 0 0 0 0 3.4166 -0.3161 -0.5882 H 0 0 0 0 0 0 3.0247 -0.0789 -2.2830 H 0 0 0 0 0 0 -0.5276 -2.0237 -0.0955 H 0 0 0 0 0 0 -1.8240 -1.4769 1.9570 H 0 0 0 0 0 0 -1.2929 0.5833 3.2519 H 0 0 0 0 0 0 0.5163 2.1045 2.4804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC00937575 > 17_R_27_15_19_18 > -2.21431 > 8.56884e-05 > 1 > 17_R_27_15_19_18 > 17_R_27_15_19_18 > ZINC00937575-529 $$$$ ZINC00937576 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.7216 2.4539 -2.3665 C 0 0 0 0 0 0 2.5734 2.9119 -1.6680 O 0 0 0 0 0 0 1.7773 1.9782 -1.0411 C 0 0 0 0 0 0 2.0307 0.5848 -1.0432 C 0 0 0 0 0 0 1.1600 -0.2945 -0.3729 C 0 0 0 0 0 0 0.0319 0.2050 0.3044 C 0 0 0 0 0 0 -0.2400 1.5906 0.3182 C 0 0 0 0 0 0 0.6434 2.4622 -0.3590 C 0 0 0 0 0 0 -1.4161 2.1125 1.0311 C 0 0 0 0 0 0 -2.2369 1.4510 1.9173 C 0 0 0 0 0 0 -3.5267 2.4505 2.5311 S 0 0 0 0 0 0 -2.9032 3.7669 1.5470 C 0 0 0 0 0 0 -1.8231 3.4416 0.8389 N 0 0 0 0 0 0 -3.4075 5.0767 1.4364 N 0 0 0 0 0 0 -4.4762 5.6155 2.0406 C 0 0 0 0 0 0 -5.2066 5.0122 2.8254 O 0 0 0 0 0 0 -4.7579 7.0881 1.7082 C 0 0 2 0 0 0 -4.4684 7.6837 2.5754 H 0 0 0 0 0 0 -6.2447 7.3356 1.3821 C 0 0 0 0 0 0 -6.4615 8.7251 1.1536 O 0 0 0 0 0 0 -5.5342 9.3206 0.3304 C 0 0 0 0 0 0 -5.8289 10.5797 -0.2268 C 0 0 0 0 0 0 -4.9076 11.2093 -1.0862 C 0 0 0 0 0 0 -3.6847 10.5802 -1.3898 C 0 0 0 0 0 0 -3.3790 9.3261 -0.8263 C 0 0 0 0 0 0 -4.2915 8.6972 0.0429 C 0 0 0 0 0 0 -3.9570 7.4799 0.5891 O 0 0 0 0 0 0 4.2397 3.3069 -2.8046 H 0 0 0 0 0 0 4.4213 1.9517 -1.6972 H 0 0 0 0 0 0 3.4506 1.7797 -3.1801 H 0 0 0 0 0 0 2.8852 0.1655 -1.5515 H 0 0 0 0 0 0 1.3581 -1.3564 -0.3797 H 0 0 0 0 0 0 -0.6256 -0.4877 0.8072 H 0 0 0 0 0 0 0.4565 3.5260 -0.3586 H 0 0 0 0 0 0 -2.1606 0.4305 2.2556 H 0 0 0 0 0 0 -2.9130 5.6922 0.8084 H 0 0 0 0 0 0 -6.5520 6.7667 0.5031 H 0 0 0 0 0 0 -6.8829 7.0206 2.2085 H 0 0 0 0 0 0 -6.7702 11.0579 0.0009 H 0 0 0 0 0 0 -5.1419 12.1730 -1.5149 H 0 0 0 0 0 0 -2.9790 11.0608 -2.0520 H 0 0 0 0 0 0 -2.4378 8.8483 -1.0548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC00937576 > 17_S_27_15_19_18 > -2.21431 > 9.09499e-05 > 1 > 17_S_27_15_19_18 > 17_S_27_15_19_18 > ZINC00937576-530 $$$$ ZINC00937577 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.1485 8.9984 6.1301 C 0 0 0 0 0 0 7.3585 9.6881 5.0128 C 0 0 0 0 0 0 7.0389 8.7382 3.8750 C 0 0 0 0 0 0 5.8471 7.9870 3.8918 C 0 0 0 0 0 0 5.5538 7.1015 2.8365 C 0 0 0 0 0 0 6.4456 6.9506 1.7497 C 0 0 0 0 0 0 7.6393 7.7075 1.7437 C 0 0 0 0 0 0 7.9355 8.5937 2.7980 C 0 0 0 0 0 0 6.1400 6.0303 0.6424 C 0 0 0 0 0 0 6.7885 5.9084 -0.5665 C 0 0 0 0 0 0 6.0966 4.6817 -1.5936 S 0 0 0 0 0 0 4.9203 4.3607 -0.3274 C 0 0 0 0 0 0 5.0693 5.1289 0.7505 N 0 0 0 0 0 0 3.8785 3.4136 -0.3367 N 0 0 0 0 0 0 3.5511 2.5394 -1.2990 C 0 0 0 0 0 0 4.1412 2.4375 -2.3736 O 0 0 0 0 0 0 2.3454 1.6371 -0.9978 C 0 0 1 0 0 0 1.5069 1.9952 -1.5973 H 0 0 0 0 0 0 2.6287 0.1589 -1.3335 C 0 0 0 0 0 0 1.4570 -0.6187 -1.1045 O 0 0 0 0 0 0 0.8232 -0.3597 0.0885 C 0 0 0 0 0 0 -0.1283 -1.2809 0.5668 C 0 0 0 0 0 0 -0.7838 -1.0532 1.7924 C 0 0 0 0 0 0 -0.4897 0.1008 2.5442 C 0 0 0 0 0 0 0.4526 1.0319 2.0656 C 0 0 0 0 0 0 1.1024 0.8152 0.8350 C 0 0 0 0 0 0 2.0061 1.7508 0.3876 O 0 0 0 0 0 0 9.0959 8.6076 5.7577 H 0 0 0 0 0 0 8.3693 9.6946 6.9393 H 0 0 0 0 0 0 7.5863 8.1644 6.5511 H 0 0 0 0 0 0 7.9240 10.5367 4.6257 H 0 0 0 0 0 0 6.4296 10.0977 5.4118 H 0 0 0 0 0 0 5.1533 8.0847 4.7142 H 0 0 0 0 0 0 4.6340 6.5360 2.8663 H 0 0 0 0 0 0 8.3443 7.6111 0.9327 H 0 0 0 0 0 0 8.8556 9.1598 2.7780 H 0 0 0 0 0 0 7.6355 6.4718 -0.9229 H 0 0 0 0 0 0 3.3090 3.3704 0.4947 H 0 0 0 0 0 0 3.4504 -0.2287 -0.7292 H 0 0 0 0 0 0 2.9168 0.0446 -2.3792 H 0 0 0 0 0 0 -0.3478 -2.1692 -0.0071 H 0 0 0 0 0 0 -1.5089 -1.7666 2.1566 H 0 0 0 0 0 0 -0.9894 0.2742 3.4864 H 0 0 0 0 0 0 0.6716 1.9197 2.6402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC00937577 > 17_R_27_15_19_18 > -3.66312 > 6.85044e-05 > 1 > 17_R_27_15_19_18 > 17_R_27_15_19_18 > ZINC00937577-531 $$$$ ZINC00937578 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.7038 10.7919 -6.7880 C 0 0 0 0 0 0 0.5594 10.5901 -5.9444 C 0 0 0 0 0 0 0.2736 9.8178 -4.6713 C 0 0 0 0 0 0 0.3625 8.4118 -4.6596 C 0 0 0 0 0 0 0.0931 7.6955 -3.4770 C 0 0 0 0 0 0 -0.2701 8.3708 -2.2890 C 0 0 0 0 0 0 -0.3595 9.7813 -2.3126 C 0 0 0 0 0 0 -0.0902 10.5004 -3.4937 C 0 0 0 0 0 0 -0.5586 7.6253 -1.0532 C 0 0 0 0 0 0 -1.1148 8.0972 0.1149 C 0 0 0 0 0 0 -1.2780 6.8682 1.3403 S 0 0 0 0 0 0 -0.5718 5.7225 0.2095 C 0 0 0 0 0 0 -0.2583 6.2566 -0.9698 N 0 0 0 0 0 0 -0.3153 4.3534 0.4147 N 0 0 0 0 0 0 -0.5387 3.6155 1.5116 C 0 0 0 0 0 0 -1.0326 4.0500 2.5510 O 0 0 0 0 0 0 -0.1472 2.1341 1.4095 C 0 0 2 0 0 0 -1.0676 1.5544 1.3229 H 0 0 0 0 0 0 0.6510 1.6586 2.6403 C 0 0 0 0 0 0 0.9238 0.2648 2.5268 O 0 0 0 0 0 0 1.3864 -0.1285 1.2926 C 0 0 0 0 0 0 1.9965 -1.3911 1.1661 C 0 0 0 0 0 0 2.4948 -1.8175 -0.0804 C 0 0 0 0 0 0 2.3821 -0.9803 -1.2072 C 0 0 0 0 0 0 1.7624 0.2790 -1.0897 C 0 0 0 0 0 0 1.2518 0.7056 0.1516 C 0 0 0 0 0 0 0.6385 1.9344 0.2304 O 0 0 0 0 0 0 -1.1385 9.8351 -7.0788 H 0 0 0 0 0 0 -1.4611 11.3477 -6.2345 H 0 0 0 0 0 0 -0.4804 11.3478 -7.6986 H 0 0 0 0 0 0 0.9955 11.5568 -5.6892 H 0 0 0 0 0 0 1.3146 10.0593 -6.5257 H 0 0 0 0 0 0 0.6352 7.8758 -5.5571 H 0 0 0 0 0 0 0.1646 6.6178 -3.4884 H 0 0 0 0 0 0 -0.6310 10.3271 -1.4225 H 0 0 0 0 0 0 -0.1649 11.5782 -3.4920 H 0 0 0 0 0 0 -1.4465 9.0994 0.3323 H 0 0 0 0 0 0 0.1077 3.8595 -0.3564 H 0 0 0 0 0 0 0.0866 1.8236 3.5589 H 0 0 0 0 0 0 1.5882 2.2096 2.7352 H 0 0 0 0 0 0 2.0889 -2.0294 2.0325 H 0 0 0 0 0 0 2.9669 -2.7853 -0.1697 H 0 0 0 0 0 0 2.7676 -1.3052 -2.1629 H 0 0 0 0 0 0 1.6707 0.9166 -1.9565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC00937578 > 17_S_27_15_19_18 > -3.66465 > 5.15798e-05 > 1 > 17_S_27_15_19_18 > 17_S_27_15_19_18 > ZINC00937578-532 $$$$ ZINC00937703 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 11.3624 2.3527 -3.9895 C 0 0 0 0 0 0 10.5086 2.0468 -2.8032 C 0 0 0 0 0 0 9.5247 1.0912 -2.7028 C 0 0 0 0 0 0 8.9190 1.0880 -1.4002 C 0 0 0 0 0 0 9.4294 2.0349 -0.5520 C 0 0 0 0 0 0 10.6890 2.9529 -1.3228 S 0 0 0 0 0 0 9.0537 2.3015 0.7445 N 0 0 0 0 0 0 8.1241 1.5051 1.1906 C 0 0 0 0 0 0 7.5687 0.4076 0.4776 N 0 0 0 0 0 0 7.8381 0.2191 -0.8453 C 0 0 0 0 0 0 7.2309 -0.6117 -1.5279 O 0 0 0 0 0 0 6.5251 -0.4341 1.1201 C 0 0 1 0 0 0 6.4896 -1.4175 0.6462 H 0 0 0 0 0 0 6.7782 -0.7143 2.6272 C 0 0 0 0 0 0 5.1667 0.2552 0.9191 C 0 0 0 0 0 0 4.7690 1.0702 1.7487 O 0 0 0 0 0 0 4.5318 -0.0526 -0.2238 N 0 0 0 0 0 0 3.2857 0.4143 -0.7179 C 0 0 0 0 0 0 2.2787 0.9790 0.1016 C 0 0 0 0 0 0 1.0600 1.4034 -0.4629 C 0 0 0 0 0 0 0.8329 1.2621 -1.8448 C 0 0 0 0 0 0 1.8257 0.6915 -2.6631 C 0 0 0 0 0 0 3.0449 0.2664 -2.1007 C 0 0 0 0 0 0 9.1231 0.1730 -3.7679 C 0 0 0 0 0 0 9.9608 -0.9035 -4.1253 C 0 0 0 0 0 0 9.5833 -1.7828 -5.1592 C 0 0 0 0 0 0 8.3673 -1.5859 -5.8422 C 0 0 0 0 0 0 7.5303 -0.5086 -5.4921 C 0 0 0 0 0 0 7.9091 0.3703 -4.4586 C 0 0 0 0 0 0 10.7582 2.4230 -4.8943 H 0 0 0 0 0 0 11.8889 3.2991 -3.8645 H 0 0 0 0 0 0 12.1059 1.5703 -4.1412 H 0 0 0 0 0 0 7.7028 1.6613 2.1825 H 0 0 0 0 0 0 6.6422 0.1550 3.2713 H 0 0 0 0 0 0 6.0768 -1.4675 2.9887 H 0 0 0 0 0 0 7.7810 -1.1081 2.7944 H 0 0 0 0 0 0 5.0644 -0.6342 -0.8583 H 0 0 0 0 0 0 2.4169 1.0912 1.1667 H 0 0 0 0 0 0 0.2983 1.8366 0.1689 H 0 0 0 0 0 0 -0.1029 1.5888 -2.2754 H 0 0 0 0 0 0 1.6525 0.5796 -3.7236 H 0 0 0 0 0 0 3.7967 -0.1685 -2.7439 H 0 0 0 0 0 0 10.8943 -1.0545 -3.6030 H 0 0 0 0 0 0 10.2267 -2.6081 -5.4274 H 0 0 0 0 0 0 8.0769 -2.2608 -6.6345 H 0 0 0 0 0 0 6.5977 -0.3558 -6.0153 H 0 0 0 0 0 0 7.2660 1.1959 -4.1908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC00937703 > 12_S_9_15_14_13 > 3.00875 > 9.33364e-05 > 1 > 12_S_9_15_14_13 > 12_S_9_15_14_13 > ZINC00937703-533 $$$$ ZINC00937704 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 11.7379 2.5986 2.6083 C 0 0 0 0 0 0 10.7547 2.2456 1.5411 C 0 0 0 0 0 0 9.8466 1.2125 1.5449 C 0 0 0 0 0 0 9.0664 1.1883 0.3386 C 0 0 0 0 0 0 9.3880 2.1827 -0.5471 C 0 0 0 0 0 0 10.6658 3.1853 0.0734 S 0 0 0 0 0 0 8.8215 2.4402 -1.7742 N 0 0 0 0 0 0 7.8930 1.5889 -2.1071 C 0 0 0 0 0 0 7.5089 0.4508 -1.3464 N 0 0 0 0 0 0 7.9645 0.2688 -0.0749 C 0 0 0 0 0 0 7.4968 -0.5945 0.6740 O 0 0 0 0 0 0 6.4391 -0.4459 -1.8576 C 0 0 2 0 0 0 6.5124 -1.4290 -1.3874 H 0 0 0 0 0 0 6.5218 -0.7152 -3.3854 C 0 0 0 0 0 0 5.0810 0.1701 -1.4875 C 0 0 0 0 0 0 4.5298 0.9428 -2.2685 O 0 0 0 0 0 0 4.6216 -0.1469 -0.2657 N 0 0 0 0 0 0 3.4244 0.2583 0.3804 C 0 0 0 0 0 0 3.3764 0.1341 1.7854 C 0 0 0 0 0 0 2.2168 0.4998 2.4959 C 0 0 0 0 0 0 1.0909 0.9861 1.8053 C 0 0 0 0 0 0 1.1257 1.1026 0.4030 C 0 0 0 0 0 0 2.2846 0.7376 -0.3094 C 0 0 0 0 0 0 9.6661 0.2454 2.6278 C 0 0 0 0 0 0 9.0990 0.6566 3.8517 C 0 0 0 0 0 0 8.9325 -0.2666 4.9026 C 0 0 0 0 0 0 9.3362 -1.6053 4.7342 C 0 0 0 0 0 0 9.9079 -2.0194 3.5154 C 0 0 0 0 0 0 10.0746 -1.0950 2.4655 C 0 0 0 0 0 0 12.5055 3.2743 2.2306 H 0 0 0 0 0 0 11.2393 3.0881 3.4447 H 0 0 0 0 0 0 12.2360 1.7063 2.9885 H 0 0 0 0 0 0 7.3318 1.7270 -3.0302 H 0 0 0 0 0 0 7.5154 -1.0590 -3.6740 H 0 0 0 0 0 0 5.8198 -1.5025 -3.6633 H 0 0 0 0 0 0 6.2671 0.1455 -4.0046 H 0 0 0 0 0 0 5.2656 -0.6833 0.3020 H 0 0 0 0 0 0 4.2323 -0.2361 2.3320 H 0 0 0 0 0 0 2.1916 0.4071 3.5720 H 0 0 0 0 0 0 0.2007 1.2673 2.3497 H 0 0 0 0 0 0 0.2617 1.4710 -0.1307 H 0 0 0 0 0 0 2.2749 0.8281 -1.3855 H 0 0 0 0 0 0 8.7893 1.6834 3.9821 H 0 0 0 0 0 0 8.4947 0.0528 5.8371 H 0 0 0 0 0 0 9.2076 -2.3143 5.5393 H 0 0 0 0 0 0 10.2178 -3.0458 3.3844 H 0 0 0 0 0 0 10.5129 -1.4153 1.5317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC00937704 > 12_R_9_15_14_13 > 2.97873 > 0.000107512 > 1 > 12_R_9_15_14_13 > 12_R_9_15_14_13 > ZINC00937704-534 $$$$ ZINC00940449 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.7244 1.9480 2.7632 C 0 0 0 0 0 0 -4.2771 2.4956 1.4151 C 0 0 0 0 0 0 -3.7109 3.7171 1.2105 C 0 0 0 0 0 0 -3.3249 4.1971 -0.1943 C 0 0 2 0 0 0 -3.8897 5.1083 -0.3976 H 0 0 0 0 0 0 -3.7300 3.2145 -1.1911 N 0 0 0 0 0 0 -4.2792 2.0224 -0.9704 C 0 0 0 0 0 0 -4.5412 1.3372 -2.0684 N 0 0 0 0 0 0 -4.1067 2.2416 -3.0026 C 0 0 0 0 0 0 -3.6165 3.3894 -2.5280 N 0 0 0 0 0 0 -4.5155 1.6392 0.3421 N 0 0 0 0 0 0 -1.8285 4.4941 -0.2906 C 0 0 0 0 0 0 -0.8857 3.4436 -0.2161 C 0 0 0 0 0 0 0.4936 3.7251 -0.2344 C 0 0 0 0 0 0 0.9398 5.0571 -0.3192 C 0 0 0 0 0 0 0.0060 6.1071 -0.4015 C 0 0 0 0 0 0 -1.3747 5.8273 -0.3888 C 0 0 0 0 0 0 2.6297 5.4004 -0.3080 Cl 0 0 0 0 0 0 -3.5130 4.6541 2.3076 C 0 0 0 0 0 0 -4.2393 5.6210 2.5305 O 0 0 0 0 0 0 -2.4176 4.3413 3.0169 N 0 0 0 0 0 0 -1.7963 5.0669 4.0617 C 0 0 0 0 0 0 -2.5029 5.9099 4.9505 C 0 0 0 0 0 0 -1.8155 6.5910 5.9716 C 0 0 0 0 0 0 -0.4255 6.4273 6.1130 C 0 0 0 0 0 0 0.2789 5.5796 5.2366 C 0 0 0 0 0 0 -0.4022 4.8889 4.2036 C 0 0 0 0 0 0 0.2160 4.0371 3.3093 O 0 0 0 0 0 0 1.6359 4.0285 3.2705 C 0 0 0 0 0 0 -5.1918 0.9667 2.6733 H 0 0 0 0 0 0 -3.8756 1.8497 3.4411 H 0 0 0 0 0 0 -5.4515 2.6183 3.2248 H 0 0 0 0 0 0 -4.1564 2.0483 -4.0646 H 0 0 0 0 0 0 -4.9572 0.7417 0.4772 H 0 0 0 0 0 0 -1.2172 2.4182 -0.1362 H 0 0 0 0 0 0 1.2117 2.9209 -0.1729 H 0 0 0 0 0 0 0.3501 7.1289 -0.4651 H 0 0 0 0 0 0 -2.0825 6.6428 -0.4352 H 0 0 0 0 0 0 -1.8526 3.5927 2.6451 H 0 0 0 0 0 0 -3.5714 6.0425 4.8636 H 0 0 0 0 0 0 -2.3575 7.2381 6.6461 H 0 0 0 0 0 0 0.1015 6.9504 6.8979 H 0 0 0 0 0 0 1.3428 5.4732 5.3807 H 0 0 0 0 0 0 2.0365 5.0271 3.0890 H 0 0 0 0 0 0 2.0579 3.6302 4.1939 H 0 0 0 0 0 0 1.9702 3.3884 2.4543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00940449 > 4_R_6_3_12_5 > 22.7965 > 7.53518e-05 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC00940449-535 $$$$ ZINC00940450 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.5895 8.0750 -2.3659 C 0 0 0 0 0 0 -1.9867 7.3331 -1.1812 C 0 0 0 0 0 0 -0.7895 6.6842 -1.1855 C 0 0 0 0 0 0 -0.2470 5.9933 0.0720 C 0 0 1 0 0 0 0.7058 6.4632 0.3207 H 0 0 0 0 0 0 -1.1418 6.2239 1.1988 N 0 0 0 0 0 0 -2.3117 6.8583 1.1818 C 0 0 0 0 0 0 -2.9120 6.9150 2.3566 N 0 0 0 0 0 0 -1.9784 6.2565 3.1142 C 0 0 0 0 0 0 -0.8919 5.8267 2.4678 N 0 0 0 0 0 0 -2.7606 7.3795 -0.0234 N 0 0 0 0 0 0 -0.0312 4.4982 -0.1623 C 0 0 0 0 0 0 1.2773 3.9766 -0.2558 C 0 0 0 0 0 0 1.4779 2.6129 -0.5468 C 0 0 0 0 0 0 0.3730 1.7631 -0.7429 C 0 0 0 0 0 0 -0.9339 2.2743 -0.6379 C 0 0 0 0 0 0 -1.1366 3.6380 -0.3526 C 0 0 0 0 0 0 0.6177 0.0995 -1.1252 Cl 0 0 0 0 0 0 0.0654 6.6789 -2.3644 C 0 0 0 0 0 0 1.0569 7.3930 -2.5026 O 0 0 0 0 0 0 -0.3526 5.7701 -3.2589 N 0 0 0 0 0 0 0.2706 5.3494 -4.4583 C 0 0 0 0 0 0 1.0966 6.1885 -5.2417 C 0 0 0 0 0 0 1.6732 5.7002 -6.4283 C 0 0 0 0 0 0 1.4216 4.3787 -6.8396 C 0 0 0 0 0 0 0.5904 3.5445 -6.0676 C 0 0 0 0 0 0 0.0045 4.0246 -4.8700 C 0 0 0 0 0 0 -0.8247 3.2710 -4.0626 O 0 0 0 0 0 0 -0.9124 1.8761 -4.3153 C 0 0 0 0 0 0 -2.7778 7.3913 -3.1946 H 0 0 0 0 0 0 -3.5349 8.5556 -2.1116 H 0 0 0 0 0 0 -1.9082 8.8526 -2.7156 H 0 0 0 0 0 0 -2.1029 6.0920 4.1749 H 0 0 0 0 0 0 -3.6378 7.8782 0.0000 H 0 0 0 0 0 0 2.1333 4.6232 -0.1242 H 0 0 0 0 0 0 2.4803 2.2193 -0.6291 H 0 0 0 0 0 0 -1.7802 1.6204 -0.7872 H 0 0 0 0 0 0 -2.1442 4.0230 -0.2886 H 0 0 0 0 0 0 -1.1082 5.1731 -2.9580 H 0 0 0 0 0 0 1.2953 7.2086 -4.9472 H 0 0 0 0 0 0 2.3076 6.3423 -7.0221 H 0 0 0 0 0 0 1.8644 4.0047 -7.7515 H 0 0 0 0 0 0 0.4145 2.5396 -6.4188 H 0 0 0 0 0 0 -1.5194 1.4070 -3.5411 H 0 0 0 0 0 0 -1.3902 1.6735 -5.2745 H 0 0 0 0 0 0 0.0708 1.4035 -4.2921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00940450 > 4_S_6_3_12_5 > 22.7964 > 3.51336e-05 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC00940450-536 $$$$ ZINC00940451 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.5098 2.9211 -0.2233 C 0 0 0 0 0 0 4.0559 2.4654 -0.1837 C 0 0 0 0 0 0 3.0532 3.0378 0.5462 C 0 0 0 0 0 0 1.6355 2.4448 0.5496 C 0 0 2 0 0 0 1.4107 2.1575 1.5780 H 0 0 0 0 0 0 1.5913 1.2247 -0.2443 N 0 0 0 0 0 0 2.5816 0.6878 -0.9507 C 0 0 0 0 0 0 2.2578 -0.4308 -1.5734 N 0 0 0 0 0 0 0.9538 -0.5408 -1.1649 C 0 0 0 0 0 0 0.5068 0.4231 -0.3565 N 0 0 0 0 0 0 3.8106 1.3300 -0.9530 N 0 0 0 0 0 0 0.5803 3.4377 0.0661 C 0 0 0 0 0 0 0.6426 3.9674 -1.2427 C 0 0 0 0 0 0 -0.3231 4.8949 -1.6794 C 0 0 0 0 0 0 -1.3549 5.2984 -0.8099 C 0 0 0 0 0 0 -1.4216 4.7746 0.4952 C 0 0 0 0 0 0 -0.4566 3.8473 0.9321 C 0 0 0 0 0 0 -2.6845 5.2719 1.5591 Cl 0 0 0 0 0 0 3.2738 4.1966 1.4089 C 0 0 0 0 0 0 2.9871 4.2161 2.6042 O 0 0 0 0 0 0 3.7742 5.2424 0.7302 N 0 0 0 0 0 0 4.1519 6.5372 1.1689 C 0 0 0 0 0 0 3.8345 7.0725 2.4402 C 0 0 0 0 0 0 4.2455 8.3739 2.7814 C 0 0 0 0 0 0 4.9695 9.1479 1.8574 C 0 0 0 0 0 0 5.2809 8.6233 0.5889 C 0 0 0 0 0 0 4.8723 7.3136 0.2329 C 0 0 0 0 0 0 5.1356 6.7303 -0.9918 O 0 0 0 0 0 0 5.8681 7.4817 -1.9489 C 0 0 0 0 0 0 6.1528 2.1899 -0.7149 H 0 0 0 0 0 0 5.6116 3.8618 -0.7655 H 0 0 0 0 0 0 5.8975 3.0642 0.7868 H 0 0 0 0 0 0 0.3173 -1.3594 -1.4689 H 0 0 0 0 0 0 4.5490 0.8810 -1.4745 H 0 0 0 0 0 0 1.4302 3.6600 -1.9161 H 0 0 0 0 0 0 -0.2745 5.2963 -2.6811 H 0 0 0 0 0 0 -2.0974 6.0093 -1.1412 H 0 0 0 0 0 0 -0.5158 3.4556 1.9373 H 0 0 0 0 0 0 3.9780 5.0726 -0.2431 H 0 0 0 0 0 0 3.2720 6.5099 3.1694 H 0 0 0 0 0 0 4.0011 8.7768 3.7537 H 0 0 0 0 0 0 5.2837 10.1475 2.1212 H 0 0 0 0 0 0 5.8344 9.2493 -0.0935 H 0 0 0 0 0 0 5.9961 6.8859 -2.8525 H 0 0 0 0 0 0 5.3398 8.3943 -2.2286 H 0 0 0 0 0 0 6.8623 7.7370 -1.5796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00940451 > 4_R_6_3_12_5 > 22.4921 > 8.00349e-05 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC00940451-537 $$$$ ZINC00940452 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.1807 3.6457 6.7307 C 0 0 0 0 0 0 -2.7036 3.9338 6.4960 C 0 0 0 0 0 0 -2.0085 3.6441 5.3592 C 0 0 0 0 0 0 -0.5263 4.0183 5.2116 C 0 0 1 0 0 0 -0.4561 4.7200 4.3790 H 0 0 0 0 0 0 -0.0605 4.7213 6.3991 N 0 0 0 0 0 0 -0.7566 4.9927 7.4999 C 0 0 0 0 0 0 -0.0788 5.6564 8.4184 N 0 0 0 0 0 0 1.1183 5.7810 7.7625 C 0 0 0 0 0 0 1.1786 5.2470 6.5402 N 0 0 0 0 0 0 -2.0771 4.5725 7.5638 N 0 0 0 0 0 0 0.3592 2.8070 4.9221 C 0 0 0 0 0 0 1.1874 2.7881 3.7792 C 0 0 0 0 0 0 1.9781 1.6573 3.4953 C 0 0 0 0 0 0 1.9425 0.5386 4.3505 C 0 0 0 0 0 0 1.1207 0.5527 5.4930 C 0 0 0 0 0 0 0.3362 1.6850 5.7813 C 0 0 0 0 0 0 1.0668 -0.8191 6.5368 Cl 0 0 0 0 0 0 -2.6424 3.0058 4.2112 C 0 0 0 0 0 0 -2.7876 3.5459 3.1162 O 0 0 0 0 0 0 -2.9972 1.7425 4.4933 N 0 0 0 0 0 0 -3.5193 0.7325 3.6496 C 0 0 0 0 0 0 -4.1873 0.9893 2.4295 C 0 0 0 0 0 0 -4.6802 -0.0795 1.6588 C 0 0 0 0 0 0 -4.5142 -1.4034 2.1045 C 0 0 0 0 0 0 -3.8584 -1.6616 3.3235 C 0 0 0 0 0 0 -3.3575 -0.5935 4.1083 C 0 0 0 0 0 0 -2.7091 -0.7606 5.3166 O 0 0 0 0 0 0 -2.3722 -2.0802 5.7187 C 0 0 0 0 0 0 -4.3664 2.5719 6.7738 H 0 0 0 0 0 0 -4.5385 4.0789 7.6656 H 0 0 0 0 0 0 -4.7857 4.0642 5.9247 H 0 0 0 0 0 0 1.9685 6.2869 8.1972 H 0 0 0 0 0 0 -2.5849 4.8121 8.4026 H 0 0 0 0 0 0 1.2158 3.6391 3.1131 H 0 0 0 0 0 0 2.6089 1.6467 2.6183 H 0 0 0 0 0 0 2.5445 -0.3308 4.1311 H 0 0 0 0 0 0 -0.2888 1.6847 6.6622 H 0 0 0 0 0 0 -2.7363 1.4075 5.4084 H 0 0 0 0 0 0 -4.3347 1.9969 2.0704 H 0 0 0 0 0 0 -5.1869 0.1196 0.7255 H 0 0 0 0 0 0 -4.8936 -2.2230 1.5114 H 0 0 0 0 0 0 -3.7554 -2.6890 3.6362 H 0 0 0 0 0 0 -3.2635 -2.6814 5.9019 H 0 0 0 0 0 0 -1.8070 -2.0391 6.6498 H 0 0 0 0 0 0 -1.7460 -2.5761 4.9756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00940452 > 4_S_6_3_12_5 > 21.5911 > 0.00012958 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC00940452-538 $$$$ ZINC00940455 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.8628 2.1584 0.0660 C 0 0 0 0 0 0 -2.5871 1.3315 -0.0440 C 0 0 0 0 0 0 -2.4528 0.0131 0.2862 C 0 0 0 0 0 0 -1.0912 -0.6965 0.1905 C 0 0 2 0 0 0 -0.8390 -0.9935 1.2073 H 0 0 0 0 0 0 -0.0594 0.2397 -0.2333 N 0 0 0 0 0 0 -0.2152 1.5211 -0.5524 C 0 0 0 0 0 0 0.9028 2.1339 -0.8962 N 0 0 0 0 0 0 1.7807 1.0923 -0.7431 C 0 0 0 0 0 0 1.2544 -0.0666 -0.3406 N 0 0 0 0 0 0 -1.4896 2.0639 -0.4904 N 0 0 0 0 0 0 -1.1110 -1.9110 -0.7441 C 0 0 0 0 0 0 -1.5880 -1.7510 -2.0666 C 0 0 0 0 0 0 -1.6294 -2.8433 -2.9532 C 0 0 0 0 0 0 -1.1891 -4.1091 -2.5268 C 0 0 0 0 0 0 -0.7053 -4.2771 -1.2159 C 0 0 0 0 0 0 -0.6610 -3.1882 -0.3231 C 0 0 0 0 0 0 -0.0515 -3.4666 1.2700 Cl 0 0 0 0 0 0 -3.5659 -0.7788 0.8058 C 0 0 0 0 0 0 -3.5308 -1.3814 1.8761 O 0 0 0 0 0 0 -4.6041 -0.8045 -0.0465 N 0 0 0 0 0 0 -5.8745 -1.4265 0.0579 C 0 0 0 0 0 0 -6.2179 -2.3781 1.0479 C 0 0 0 0 0 0 -7.5041 -2.9475 1.0642 C 0 0 0 0 0 0 -8.4505 -2.5755 0.0932 C 0 0 0 0 0 0 -8.1116 -1.6356 -0.8982 C 0 0 0 0 0 0 -6.8190 -1.0546 -0.9256 C 0 0 0 0 0 0 -6.4095 -0.1296 -1.8670 O 0 0 0 0 0 0 -7.3430 0.2783 -2.8566 C 0 0 0 0 0 0 -4.3197 2.0342 1.0493 H 0 0 0 0 0 0 -3.6707 3.2237 -0.0680 H 0 0 0 0 0 0 -4.5904 1.8603 -0.6897 H 0 0 0 0 0 0 2.8399 1.1928 -0.9317 H 0 0 0 0 0 0 -1.5687 3.0458 -0.7102 H 0 0 0 0 0 0 -1.9217 -0.7818 -2.4079 H 0 0 0 0 0 0 -1.9962 -2.7097 -3.9610 H 0 0 0 0 0 0 -1.2181 -4.9505 -3.2038 H 0 0 0 0 0 0 -0.3632 -5.2479 -0.8887 H 0 0 0 0 0 0 -4.5002 -0.2413 -0.8767 H 0 0 0 0 0 0 -5.5132 -2.6930 1.8022 H 0 0 0 0 0 0 -7.7609 -3.6724 1.8233 H 0 0 0 0 0 0 -9.4378 -3.0144 0.1073 H 0 0 0 0 0 0 -8.8637 -1.3789 -1.6277 H 0 0 0 0 0 0 -7.6610 -0.5620 -3.4753 H 0 0 0 0 0 0 -8.2184 0.7505 -2.4087 H 0 0 0 0 0 0 -6.8741 1.0111 -3.5132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00940455 > 4_S_6_12_3_5 > 22.5137 > 9.74258e-05 > 1 > 4_S_6_12_3_5 > 4_S_6_12_3_5 > ZINC00940455-539 $$$$ ZINC00940456 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.3196 4.0481 6.2144 C 0 0 0 0 0 0 -4.0296 2.5578 6.0803 C 0 0 0 0 0 0 -3.1468 1.9857 5.2091 C 0 0 0 0 0 0 -2.8946 0.4682 5.2135 C 0 0 1 0 0 0 -1.8474 0.3421 5.4836 H 0 0 0 0 0 0 -3.6715 -0.1726 6.2654 N 0 0 0 0 0 0 -4.5283 0.4063 7.1015 C 0 0 0 0 0 0 -5.0886 -0.4226 7.9632 N 0 0 0 0 0 0 -4.4745 -1.5867 7.5800 C 0 0 0 0 0 0 -3.6093 -1.4901 6.5681 N 0 0 0 0 0 0 -4.7353 1.7727 6.9890 N 0 0 0 0 0 0 -3.1942 -0.1947 3.8645 C 0 0 0 0 0 0 -4.4587 0.0128 3.2643 C 0 0 0 0 0 0 -4.7698 -0.5721 2.0225 C 0 0 0 0 0 0 -3.8189 -1.3760 1.3685 C 0 0 0 0 0 0 -2.5613 -1.5952 1.9610 C 0 0 0 0 0 0 -2.2430 -1.0128 3.2037 C 0 0 0 0 0 0 -0.6812 -1.3278 3.8736 Cl 0 0 0 0 0 0 -2.3494 2.7768 4.2739 C 0 0 0 0 0 0 -1.1225 2.7349 4.2216 O 0 0 0 0 0 0 -3.1198 3.5120 3.4550 N 0 0 0 0 0 0 -2.7726 4.4223 2.4242 C 0 0 0 0 0 0 -1.4694 4.5630 1.8898 C 0 0 0 0 0 0 -1.2247 5.4894 0.8599 C 0 0 0 0 0 0 -2.2762 6.2751 0.3557 C 0 0 0 0 0 0 -3.5755 6.1334 0.8782 C 0 0 0 0 0 0 -3.8351 5.2035 1.9160 C 0 0 0 0 0 0 -5.0818 5.0036 2.4777 O 0 0 0 0 0 0 -6.1656 5.7879 2.0009 C 0 0 0 0 0 0 -4.8772 4.4186 5.3535 H 0 0 0 0 0 0 -4.9086 4.2701 7.1052 H 0 0 0 0 0 0 -3.3912 4.6166 6.2915 H 0 0 0 0 0 0 -4.6698 -2.5330 8.0637 H 0 0 0 0 0 0 -5.3689 2.1855 7.6575 H 0 0 0 0 0 0 -5.1999 0.6221 3.7608 H 0 0 0 0 0 0 -5.7386 -0.4065 1.5730 H 0 0 0 0 0 0 -4.0532 -1.8279 0.4157 H 0 0 0 0 0 0 -1.8318 -2.2156 1.4615 H 0 0 0 0 0 0 -4.1118 3.4654 3.6315 H 0 0 0 0 0 0 -0.6416 3.9697 2.2468 H 0 0 0 0 0 0 -0.2275 5.5933 0.4569 H 0 0 0 0 0 0 -2.0861 6.9857 -0.4357 H 0 0 0 0 0 0 -4.3561 6.7513 0.4627 H 0 0 0 0 0 0 -7.0708 5.5196 2.5455 H 0 0 0 0 0 0 -6.3532 5.6070 0.9416 H 0 0 0 0 0 0 -5.9887 6.8523 2.1612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00940456 > 4_R_6_12_3_5 > 22.5137 > 9.87806e-05 > 1 > 4_R_6_12_3_5 > 4_R_6_12_3_5 > ZINC00940456-540 $$$$ ZINC00941361 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.1697 -3.9002 1.4526 C 0 0 0 0 0 0 -1.9784 -2.9706 1.1398 C 0 0 0 0 0 0 -1.1554 -2.7830 2.4318 C 0 0 0 0 0 0 -1.0916 -3.4761 -0.0479 C 0 0 1 0 0 0 -0.7220 -4.4587 0.2536 H 0 0 0 0 0 0 -1.8683 -3.6784 -1.3657 C 0 0 0 0 0 0 -1.8947 -2.7804 -2.2051 O 0 0 0 0 0 0 -2.4670 -4.8692 -1.5160 N 0 0 0 0 0 0 -3.2852 -5.3496 -2.5732 C 0 0 0 0 0 0 -3.3025 -4.7952 -3.8765 C 0 0 0 0 0 0 -4.1357 -5.3454 -4.8703 C 0 0 0 0 0 0 -4.9513 -6.4544 -4.5763 C 0 0 0 0 0 0 -4.9298 -7.0167 -3.2860 C 0 0 0 0 0 0 -4.0986 -6.4691 -2.2903 C 0 0 0 0 0 0 -4.0818 -7.2505 -0.5509 Br 0 0 0 0 0 0 0.0883 -2.6275 -0.3341 N 0 0 0 0 0 0 0.1364 -1.2656 -0.3511 C 0 0 0 0 0 0 -0.7256 -0.4508 -0.0240 O 0 0 0 0 0 0 1.4872 -0.8952 -0.8406 C 0 0 0 0 0 0 2.0722 0.3687 -1.0244 C 0 0 0 0 0 0 3.3998 0.3948 -1.5171 C 0 0 0 0 0 0 4.0920 -0.8117 -1.8079 C 0 0 0 0 0 0 3.4709 -2.0694 -1.6120 C 0 0 0 0 0 0 2.1548 -2.0573 -1.1209 C 0 0 0 0 0 0 1.2339 -3.1762 -0.8125 C 0 0 0 0 0 0 1.4944 -4.3693 -0.9726 O 0 0 0 0 0 0 -2.8426 -4.9180 1.6681 H 0 0 0 0 0 0 -3.7246 -3.5452 2.3219 H 0 0 0 0 0 0 -3.8857 -3.9404 0.6313 H 0 0 0 0 0 0 -2.4181 -2.0081 0.8752 H 0 0 0 0 0 0 -0.3692 -2.0375 2.3215 H 0 0 0 0 0 0 -1.7879 -2.4438 3.2530 H 0 0 0 0 0 0 -0.6852 -3.7163 2.7432 H 0 0 0 0 0 0 -2.4107 -5.4869 -0.7194 H 0 0 0 0 0 0 -2.6813 -3.9524 -4.1401 H 0 0 0 0 0 0 -4.1451 -4.9139 -5.8613 H 0 0 0 0 0 0 -5.5896 -6.8750 -5.3402 H 0 0 0 0 0 0 -5.5505 -7.8701 -3.0565 H 0 0 0 0 0 0 1.5266 1.2748 -0.8001 H 0 0 0 0 0 0 3.8911 1.3443 -1.6760 H 0 0 0 0 0 0 5.1039 -0.7690 -2.1852 H 0 0 0 0 0 0 3.9790 -2.9985 -1.8297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC00941361 > 4_S_16_6_2_5 > 6.14158 > 0.000102751 > 1 > 4_S_16_6_2_5 > 4_S_16_6_2_5 > ZINC00941361-541 $$$$ ZINC00941362 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.6274 -3.0769 -1.9405 C 0 0 0 0 0 0 -3.1941 -2.5093 -1.8679 C 0 0 0 0 0 0 -3.2678 -0.9781 -2.0445 C 0 0 0 0 0 0 -2.4590 -2.9483 -0.5566 C 0 0 2 0 0 0 -3.0295 -2.5104 0.2655 H 0 0 0 0 0 0 -1.0190 -2.4073 -0.4363 C 0 0 0 0 0 0 -0.0718 -3.1001 -0.8031 O 0 0 0 0 0 0 -0.8961 -1.1820 0.0952 N 0 0 0 0 0 0 0.2658 -0.3904 0.2984 C 0 0 0 0 0 0 1.5822 -0.9114 0.3411 C 0 0 0 0 0 0 2.6776 -0.0539 0.5629 C 0 0 0 0 0 0 2.4702 1.3257 0.7508 C 0 0 0 0 0 0 1.1632 1.8475 0.7207 C 0 0 0 0 0 0 0.0662 0.9934 0.4989 C 0 0 0 0 0 0 -1.6959 1.7216 0.4676 Br 0 0 0 0 0 0 -2.4206 -4.4130 -0.3386 N 0 0 0 0 0 0 -2.1822 -5.3769 -1.2721 C 0 0 0 0 0 0 -2.0695 -5.2694 -2.4926 O 0 0 0 0 0 0 -2.0924 -6.6639 -0.5392 C 0 0 0 0 0 0 -1.8871 -7.9690 -1.0164 C 0 0 0 0 0 0 -1.8471 -9.0052 -0.0517 C 0 0 0 0 0 0 -2.0079 -8.7189 1.3309 C 0 0 0 0 0 0 -2.2120 -7.3905 1.7774 C 0 0 0 0 0 0 -2.2474 -6.3888 0.7932 C 0 0 0 0 0 0 -2.4363 -4.9247 0.9185 C 0 0 0 0 0 0 -2.5788 -4.3199 1.9820 O 0 0 0 0 0 0 -5.2305 -2.7441 -1.0951 H 0 0 0 0 0 0 -5.1313 -2.7524 -2.8517 H 0 0 0 0 0 0 -4.6452 -4.1658 -1.9509 H 0 0 0 0 0 0 -2.6392 -2.8784 -2.7313 H 0 0 0 0 0 0 -2.2814 -0.5318 -2.1729 H 0 0 0 0 0 0 -3.8385 -0.7146 -2.9359 H 0 0 0 0 0 0 -3.7507 -0.4958 -1.1939 H 0 0 0 0 0 0 -1.7640 -0.7067 0.2956 H 0 0 0 0 0 0 1.7768 -1.9657 0.2130 H 0 0 0 0 0 0 3.6791 -0.4596 0.5906 H 0 0 0 0 0 0 3.3119 1.9818 0.9209 H 0 0 0 0 0 0 0.9983 2.9045 0.8684 H 0 0 0 0 0 0 -1.7636 -8.1647 -2.0726 H 0 0 0 0 0 0 -1.6900 -10.0257 -0.3713 H 0 0 0 0 0 0 -1.9718 -9.5245 2.0506 H 0 0 0 0 0 0 -2.3336 -7.1512 2.8247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC00941362 > 4_R_16_6_2_5 > 6.14158 > 9.6379e-05 > 1 > 4_R_16_6_2_5 > 4_R_16_6_2_5 > ZINC00941362-542 $$$$ ZINC00944310 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 6.8087 12.4403 1.0279 C 0 0 0 0 0 0 6.0275 11.1858 0.6622 C 0 0 0 0 0 0 5.1734 11.2550 -0.4610 C 0 0 0 0 0 0 4.4448 10.0979 -0.8062 C 0 0 0 0 0 0 3.5848 9.9245 -1.8127 N 0 0 0 0 0 0 3.1330 8.6023 -1.7164 N 0 0 0 0 0 0 3.7354 8.0331 -0.6640 C 0 0 0 0 0 0 4.5409 8.9614 -0.1118 N 0 0 0 0 0 0 5.3786 8.8315 1.0141 C 0 0 0 0 0 0 6.1443 9.9796 1.4143 C 0 0 0 0 0 0 7.0128 9.9508 2.5328 C 0 0 0 0 0 0 7.1638 8.7915 3.2997 C 0 0 0 0 0 0 6.4403 7.6522 2.9428 C 0 0 0 0 0 0 5.5777 7.6804 1.8332 C 0 0 0 0 0 0 3.4252 6.3575 -0.1842 S 0 0 0 0 0 0 2.4894 5.7931 -1.6509 C 0 0 0 0 0 0 2.0881 4.3177 -1.6275 C 0 0 0 0 0 0 1.6077 3.8168 -2.6403 O 0 0 0 0 0 0 2.2785 3.6623 -0.4685 N 0 0 0 0 0 0 2.0079 2.3108 -0.1210 C 0 0 0 0 0 0 1.7154 1.2942 -1.0638 C 0 0 0 0 0 0 1.4717 -0.0250 -0.6338 C 0 0 0 0 0 0 1.5223 -0.3436 0.7348 C 0 0 0 0 0 0 1.8199 0.6577 1.6764 C 0 0 0 0 0 0 2.0643 1.9777 1.2500 C 0 0 0 0 0 0 1.2890 -1.6114 1.1460 F 0 0 0 0 0 0 7.8819 12.2516 0.9853 H 0 0 0 0 0 0 6.5928 13.2607 0.3426 H 0 0 0 0 0 0 6.5496 12.7759 2.0326 H 0 0 0 0 0 0 5.0603 12.1502 -1.0546 H 0 0 0 0 0 0 7.5839 10.8175 2.8275 H 0 0 0 0 0 0 7.8292 8.7772 4.1514 H 0 0 0 0 0 0 6.5452 6.7455 3.5215 H 0 0 0 0 0 0 5.0766 6.7511 1.6495 H 0 0 0 0 0 0 3.0873 5.9688 -2.5461 H 0 0 0 0 0 0 1.5809 6.3878 -1.7524 H 0 0 0 0 0 0 2.6509 4.2487 0.2641 H 0 0 0 0 0 0 1.6771 1.4952 -2.1236 H 0 0 0 0 0 0 1.2470 -0.7963 -1.3552 H 0 0 0 0 0 0 1.8595 0.4075 2.7260 H 0 0 0 0 0 0 2.2903 2.7316 1.9896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00944310 > 30.6301 > 9.71676e-05 > 1 > ZINC00944310-543 $$$$ ZINC00944356 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.3109 -1.3136 0.6746 C 0 0 0 0 0 0 2.2341 -0.2747 0.3903 C 0 0 0 0 0 0 2.4445 1.0607 0.2053 C 0 0 0 0 0 0 1.2591 2.0075 -0.0774 C 0 0 2 0 0 0 1.1465 2.6065 0.8228 H 0 0 0 0 0 0 0.0152 1.2590 -0.1858 N 0 0 0 0 0 0 -0.1606 -0.0426 0.0196 C 0 0 0 0 0 0 -1.4130 -0.4444 -0.0971 N 0 0 0 0 0 0 -2.0051 0.7578 -0.3841 C 0 0 0 0 0 0 -1.1937 1.8175 -0.4262 N 0 0 0 0 0 0 0.9490 -0.8107 0.3326 N 0 0 0 0 0 0 1.4592 2.9138 -1.2970 C 0 0 0 0 0 0 1.6671 2.3181 -2.5624 C 0 0 0 0 0 0 1.8602 3.1131 -3.7075 C 0 0 0 0 0 0 1.8469 4.5153 -3.5985 C 0 0 0 0 0 0 1.6427 5.1184 -2.3434 C 0 0 0 0 0 0 1.4500 4.3282 -1.1932 C 0 0 0 0 0 0 1.2295 5.1312 0.3222 Cl 0 0 0 0 0 0 3.8047 1.6085 0.2029 C 0 0 0 0 0 0 4.7449 1.1265 -0.4269 O 0 0 0 0 0 0 3.9016 2.7243 0.9521 N 0 0 0 0 0 0 5.0319 3.5537 1.1859 C 0 0 0 0 0 0 4.7877 4.8715 1.6247 C 0 0 0 0 0 0 5.8551 5.7492 1.8952 C 0 0 0 0 0 0 7.1950 5.3182 1.7401 C 0 0 0 0 0 0 7.4352 3.9975 1.3156 C 0 0 0 0 0 0 6.3702 3.1181 1.0435 C 0 0 0 0 0 0 8.2980 6.1069 1.9820 O 0 0 0 0 0 0 8.0851 7.4493 2.3925 C 0 0 0 0 0 0 2.8910 -2.2983 0.8826 H 0 0 0 0 0 0 3.9791 -1.4148 -0.1821 H 0 0 0 0 0 0 3.9105 -1.0216 1.5379 H 0 0 0 0 0 0 -3.0680 0.8562 -0.5524 H 0 0 0 0 0 0 0.7920 -1.7989 0.4655 H 0 0 0 0 0 0 1.6815 1.2414 -2.6572 H 0 0 0 0 0 0 2.0202 2.6459 -4.6690 H 0 0 0 0 0 0 1.9960 5.1281 -4.4757 H 0 0 0 0 0 0 1.6370 6.1952 -2.2601 H 0 0 0 0 0 0 3.0404 3.0549 1.3542 H 0 0 0 0 0 0 3.7767 5.2295 1.7516 H 0 0 0 0 0 0 5.6181 6.7499 2.2212 H 0 0 0 0 0 0 8.4523 3.6535 1.1985 H 0 0 0 0 0 0 6.6080 2.1118 0.7329 H 0 0 0 0 0 0 9.0485 7.9398 2.5312 H 0 0 0 0 0 0 7.5334 8.0138 1.6395 H 0 0 0 0 0 0 7.5519 7.4956 3.3430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00944356 > 4_S_6_12_3_5 > 30.1187 > 0.000109 > 1 > 4_S_6_12_3_5 > 4_S_6_12_3_5 > ZINC00944356-544 $$$$ ZINC00944357 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.6196 7.5886 -2.0395 C 0 0 0 0 0 0 2.5252 6.5104 -0.9678 C 0 0 0 0 0 0 2.3850 5.1721 -1.1939 C 0 0 0 0 0 0 2.3016 4.1837 -0.0116 C 0 0 1 0 0 0 3.2399 3.6350 -0.0274 H 0 0 0 0 0 0 2.3070 4.8961 1.2580 N 0 0 0 0 0 0 2.4651 6.2025 1.4462 C 0 0 0 0 0 0 2.4818 6.5682 2.7149 N 0 0 0 0 0 0 2.3321 5.3387 3.3015 C 0 0 0 0 0 0 2.2454 4.2974 2.4700 N 0 0 0 0 0 0 2.5995 7.0122 0.3302 N 0 0 0 0 0 0 1.1175 3.2136 -0.0889 C 0 0 0 0 0 0 -0.1943 3.7401 -0.1240 C 0 0 0 0 0 0 -1.3095 2.8850 -0.2005 C 0 0 0 0 0 0 -1.1235 1.4914 -0.2423 C 0 0 0 0 0 0 0.1781 0.9572 -0.2095 C 0 0 0 0 0 0 1.2985 1.8078 -0.1340 C 0 0 0 0 0 0 2.8709 1.0889 -0.1217 Cl 0 0 0 0 0 0 2.2416 4.6571 -2.5595 C 0 0 0 0 0 0 1.4776 5.1278 -3.4010 O 0 0 0 0 0 0 3.0277 3.5853 -2.7811 N 0 0 0 0 0 0 3.1602 2.7946 -3.9548 C 0 0 0 0 0 0 2.8173 3.2456 -5.2514 C 0 0 0 0 0 0 2.9948 2.4080 -6.3696 C 0 0 0 0 0 0 3.5269 1.1048 -6.2153 C 0 0 0 0 0 0 3.8790 0.6670 -4.9246 C 0 0 0 0 0 0 3.7028 1.5018 -3.8053 C 0 0 0 0 0 0 3.7329 0.2214 -7.2518 O 0 0 0 0 0 0 3.3652 0.6293 -8.5613 C 0 0 0 0 0 0 1.6822 7.6587 -2.5936 H 0 0 0 0 0 0 2.8275 8.5729 -1.6186 H 0 0 0 0 0 0 3.4153 7.3584 -2.7492 H 0 0 0 0 0 0 2.3005 5.2065 4.3735 H 0 0 0 0 0 0 2.6997 8.0022 0.4996 H 0 0 0 0 0 0 -0.3486 4.8096 -0.0947 H 0 0 0 0 0 0 -2.3074 3.2994 -0.2286 H 0 0 0 0 0 0 -1.9776 0.8324 -0.3022 H 0 0 0 0 0 0 0.3202 -0.1129 -0.2461 H 0 0 0 0 0 0 3.5499 3.2562 -1.9862 H 0 0 0 0 0 0 2.4208 4.2358 -5.4176 H 0 0 0 0 0 0 2.7151 2.7942 -7.3373 H 0 0 0 0 0 0 4.2887 -0.3238 -4.7942 H 0 0 0 0 0 0 3.9830 1.1300 -2.8308 H 0 0 0 0 0 0 3.9362 1.5016 -8.8820 H 0 0 0 0 0 0 3.5765 -0.1782 -9.2622 H 0 0 0 0 0 0 2.2990 0.8507 -8.6255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00944357 > 4_R_6_12_3_5 > 29.8492 > 9.51218e-05 > 1 > 4_R_6_12_3_5 > 4_R_6_12_3_5 > ZINC00944357-545 $$$$ ZINC00945352 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -7.7813 6.3950 1.3654 C 0 0 0 0 0 0 -7.3679 6.6409 -0.0933 C 0 0 0 0 0 0 -5.9223 6.8014 -0.2226 N 0 0 0 0 0 0 -4.9964 5.7210 -0.2319 C 0 0 0 0 0 0 -5.1569 4.3259 -0.1315 C 0 0 0 0 0 0 -4.0065 3.4983 -0.1710 C 0 0 0 0 0 0 -2.6946 4.0445 -0.3189 C 0 0 0 0 0 0 -2.5267 5.4507 -0.4115 C 0 0 0 0 0 0 -3.7043 6.1998 -0.3627 C 0 0 0 0 0 0 -3.8130 7.5714 -0.4344 C 0 0 0 0 0 0 -2.6332 8.3260 -0.5714 C 0 0 0 0 0 0 -1.3958 7.6356 -0.6303 C 0 0 0 0 0 0 -1.3415 6.2170 -0.5523 C 0 0 0 0 0 0 -5.2455 7.9704 -0.3445 C 0 0 0 0 0 0 -5.6814 9.1207 -0.3758 O 0 0 0 0 0 0 -1.5211 3.2425 -0.3368 N 0 0 0 0 0 0 -1.3862 1.9345 -0.6090 C 0 0 0 0 0 0 -2.2910 1.1985 -0.9963 O 0 0 0 0 0 0 0.0205 1.4202 -0.5141 C 0 0 0 0 0 0 0.4629 0.4162 -1.4044 C 0 0 0 0 0 0 1.7763 -0.0869 -1.3189 C 0 0 0 0 0 0 2.6544 0.4046 -0.3342 C 0 0 0 0 0 0 2.2160 1.3914 0.5682 C 0 0 0 0 0 0 0.9043 1.8946 0.4836 C 0 0 0 0 0 0 3.3953 2.0496 1.9069 Br 0 0 0 0 0 0 -7.3158 5.4942 1.7664 H 0 0 0 0 0 0 -7.4936 7.2325 2.0023 H 0 0 0 0 0 0 -8.8617 6.2742 1.4473 H 0 0 0 0 0 0 -7.8731 7.5297 -0.4760 H 0 0 0 0 0 0 -7.6914 5.8110 -0.7220 H 0 0 0 0 0 0 -6.1384 3.8884 -0.0211 H 0 0 0 0 0 0 -4.1562 2.4330 -0.0768 H 0 0 0 0 0 0 -2.6791 9.4044 -0.6312 H 0 0 0 0 0 0 -0.4800 8.1991 -0.7387 H 0 0 0 0 0 0 -0.3800 5.7302 -0.6081 H 0 0 0 0 0 0 -0.6573 3.7300 -0.1701 H 0 0 0 0 0 0 -0.2114 0.0302 -2.1576 H 0 0 0 0 0 0 2.1078 -0.8521 -2.0062 H 0 0 0 0 0 0 3.6618 0.0209 -0.2637 H 0 0 0 0 0 0 0.5860 2.6353 1.2025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 M END > ZINC00945352 > 59.0329 > 0.000141528 > 1 > ZINC00945352-546 $$$$ ZINC00947671 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -8.8290 7.4427 2.7604 C 0 0 0 0 0 0 -9.1267 7.2498 1.2996 C 0 0 0 0 0 0 -10.2983 7.6485 0.6962 C 0 0 0 0 0 0 -10.3096 7.2701 -1.0085 S 0 0 0 0 0 0 -8.7229 6.5678 -0.9125 C 0 0 0 0 0 0 -8.2333 6.6312 0.3618 C 0 0 0 0 0 0 -6.8720 6.0607 0.5864 C 0 0 0 0 0 0 -6.3506 6.0750 1.7072 O 0 0 0 0 0 0 -6.2645 5.5348 -0.5188 N 0 0 0 0 0 0 -6.9273 5.5507 -1.7919 C 0 0 0 0 0 0 -8.1149 6.0403 -2.0240 N 0 0 0 0 0 0 -6.1773 4.9510 -2.9368 C 0 0 0 0 0 0 -6.7248 4.9068 -4.2428 C 0 0 0 0 0 0 -5.9978 4.3364 -5.3039 C 0 0 0 0 0 0 -4.7179 3.8054 -5.0686 C 0 0 0 0 0 0 -4.1669 3.8454 -3.7738 C 0 0 0 0 0 0 -4.8925 4.4184 -2.6984 C 0 0 0 0 0 0 -4.3348 4.4772 -1.3068 C 0 0 0 0 0 0 -4.9865 4.9983 -0.3118 N 0 0 0 0 0 0 -3.0754 3.9406 -1.1377 N 0 0 0 0 0 0 -2.3236 3.8753 0.0961 C 0 0 0 0 0 0 -0.9838 3.2082 -0.1520 C 0 0 0 0 0 0 -0.0668 3.0255 0.8953 C 0 0 0 0 0 0 1.1607 2.4022 0.6141 C 0 0 0 0 0 0 1.4187 1.9881 -0.7035 C 0 0 0 0 0 0 0.4398 2.2137 -1.6856 C 0 0 0 0 0 0 -0.7419 2.8111 -1.4264 N 0 0 0 0 0 0 -11.4743 8.3255 1.3204 C 0 0 0 0 0 0 -7.9359 8.0522 2.9000 H 0 0 0 0 0 0 -9.6428 7.9337 3.2924 H 0 0 0 0 0 0 -8.6503 6.4863 3.2523 H 0 0 0 0 0 0 -7.7079 5.3107 -4.4412 H 0 0 0 0 0 0 -6.4237 4.3072 -6.2969 H 0 0 0 0 0 0 -4.1578 3.3668 -5.8823 H 0 0 0 0 0 0 -3.1817 3.4281 -3.6310 H 0 0 0 0 0 0 -2.4931 3.5135 -1.8551 H 0 0 0 0 0 0 -2.8833 3.3100 0.8425 H 0 0 0 0 0 0 -2.1667 4.8807 0.4891 H 0 0 0 0 0 0 -0.2986 3.3568 1.8976 H 0 0 0 0 0 0 1.8907 2.2448 1.3947 H 0 0 0 0 0 0 2.3502 1.5055 -0.9594 H 0 0 0 0 0 0 0.6086 1.9068 -2.7072 H 0 0 0 0 0 0 -12.2561 8.5167 0.5850 H 0 0 0 0 0 0 -11.9031 7.7077 2.1095 H 0 0 0 0 0 0 -11.1847 9.2822 1.7551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00947671 > -22.2349 > 0.000114128 > 1 > ZINC00947671-547 $$$$ ZINC00947724 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.8478 -1.8130 1.9432 C 0 0 0 0 0 0 2.4401 -1.9681 1.3842 C 0 0 0 0 0 0 1.5594 -1.1975 1.7558 O 0 0 0 0 0 0 2.2723 -2.9560 0.4885 N 0 0 0 0 0 0 1.0935 -3.3549 -0.2011 C 0 0 0 0 0 0 -0.2163 -3.0395 0.2355 C 0 0 0 0 0 0 -1.3356 -3.4874 -0.4922 C 0 0 0 0 0 0 -1.1609 -4.2598 -1.6553 C 0 0 0 0 0 0 0.1381 -4.5951 -2.0890 C 0 0 0 0 0 0 1.2569 -4.1396 -1.3632 C 0 0 0 0 0 0 0.3268 -5.3322 -3.2313 O 0 0 0 0 0 0 -0.0413 -6.6583 -3.2507 C 0 0 0 0 0 0 -0.6097 -7.2534 -4.4050 C 0 0 0 0 0 0 -0.9629 -6.7682 -5.7317 C 0 0 0 0 0 0 -1.4674 -7.7806 -6.5122 C 0 0 0 0 0 0 -1.5768 -9.3226 -5.7184 S 0 0 0 0 0 0 -0.8996 -8.6414 -4.2489 C 0 0 0 0 0 0 -0.6924 -9.3894 -3.1308 N 0 0 0 0 0 0 -0.1590 -8.6796 -2.1424 C 0 0 0 0 0 0 0.1752 -7.3944 -2.1368 N 0 0 0 0 0 0 -0.7658 -5.3764 -6.1208 C 0 0 0 0 0 0 -1.4715 -4.3447 -5.4713 C 0 0 0 0 0 0 -1.2715 -3.0009 -5.8419 C 0 0 0 0 0 0 -0.3656 -2.6719 -6.8807 C 0 0 0 0 0 0 0.3229 -3.7124 -7.5355 C 0 0 0 0 0 0 0.1258 -5.0557 -7.1621 C 0 0 0 0 0 0 -0.1059 -1.3879 -7.3065 O 0 0 0 0 0 0 -0.7462 -0.3165 -6.6292 C 0 0 0 0 0 0 4.1706 -2.7322 2.4318 H 0 0 0 0 0 0 4.5512 -1.5679 1.1476 H 0 0 0 0 0 0 3.8761 -1.0096 2.6801 H 0 0 0 0 0 0 3.1095 -3.4564 0.2384 H 0 0 0 0 0 0 -0.3878 -2.4606 1.1309 H 0 0 0 0 0 0 -2.3302 -3.2380 -0.1527 H 0 0 0 0 0 0 -2.0236 -4.5990 -2.2089 H 0 0 0 0 0 0 2.2435 -4.4016 -1.7153 H 0 0 0 0 0 0 -1.8019 -7.6977 -7.5364 H 0 0 0 0 0 0 0.0317 -9.2188 -1.2260 H 0 0 0 0 0 0 -2.1669 -4.5812 -4.6800 H 0 0 0 0 0 0 -1.8255 -2.2415 -5.3125 H 0 0 0 0 0 0 1.0140 -3.4735 -8.3303 H 0 0 0 0 0 0 0.6696 -5.8378 -7.6711 H 0 0 0 0 0 0 -0.4843 -0.3005 -5.5703 H 0 0 0 0 0 0 -0.4207 0.6289 -7.0630 H 0 0 0 0 0 0 -1.8306 -0.3707 -6.7335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00947724 > -26.8543 > 7.64258e-05 > 1 > ZINC00947724-548 $$$$ ZINC00948020 3D Structure written by MMmdl. 41 45 0 0 1 0 999 V2000 1.1480 5.5091 -0.6465 C 0 0 0 0 0 0 2.0785 6.5671 -0.6495 C 0 0 0 0 0 0 3.3174 6.4197 0.0009 C 0 0 0 0 0 0 3.6269 5.2125 0.6537 C 0 0 0 0 0 0 2.6970 4.1541 0.6576 C 0 0 0 0 0 0 1.4450 4.2924 0.0114 C 0 0 0 0 0 0 0.5163 3.2146 0.0165 N 0 0 0 0 0 0 -0.8801 3.2612 0.0056 C 0 0 0 0 0 0 -1.2802 1.9066 0.0267 C 0 0 0 0 0 0 -0.0670 1.1513 0.0520 C 0 0 0 0 0 0 0.9864 1.9318 0.0525 N 0 0 0 0 0 0 -2.6656 1.6872 0.0199 C 0 0 0 0 0 0 -3.4922 2.7440 -0.0011 N 0 0 0 0 0 0 -2.9811 3.9710 -0.0130 C 0 0 0 0 0 0 -1.7060 4.3395 -0.0137 N 0 0 0 0 0 0 -3.2059 0.4584 0.0345 N 0 0 0 0 0 0 -4.6209 0.1413 0.0517 C 0 0 0 0 0 0 -4.8549 -1.3528 0.0497 C 0 0 0 0 0 0 -4.8282 -2.0686 -1.1750 C 0 0 0 0 0 0 -5.0258 -3.4685 -1.1961 C 0 0 0 0 0 0 -5.2422 -4.1168 0.0302 C 0 0 0 0 0 0 -5.2621 -3.4233 1.2228 C 0 0 0 0 0 0 -5.0689 -2.0336 1.2714 C 0 0 0 0 0 0 -5.4836 -4.2857 2.2466 O 0 0 0 0 0 0 -5.6107 -5.5550 1.6584 C 0 0 0 0 0 0 -5.4517 -5.4362 0.2677 O 0 0 0 0 0 0 4.4551 7.7153 -0.0042 Cl 0 0 0 0 0 0 0.2067 5.6433 -1.1585 H 0 0 0 0 0 0 1.8421 7.4931 -1.1526 H 0 0 0 0 0 0 4.5787 5.0983 1.1510 H 0 0 0 0 0 0 2.9494 3.2334 1.1635 H 0 0 0 0 0 0 0.0623 0.0788 0.0744 H 0 0 0 0 0 0 -3.7005 4.7763 -0.0281 H 0 0 0 0 0 0 -2.5861 -0.3349 0.0615 H 0 0 0 0 0 0 -5.0826 0.5902 0.9327 H 0 0 0 0 0 0 -5.1044 0.5897 -0.8178 H 0 0 0 0 0 0 -4.6551 -1.5404 -2.1017 H 0 0 0 0 0 0 -5.0106 -4.0246 -2.1216 H 0 0 0 0 0 0 -5.0827 -1.5076 2.2145 H 0 0 0 0 0 0 -6.5977 -5.9630 1.8797 H 0 0 0 0 0 0 -4.8465 -6.2222 2.0586 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00948020 > -80.9373 > 9.53928e-05 > 1 > ZINC00948020-549 $$$$ ZINC00948477 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.9526 3.2002 -1.3998 C 0 0 0 0 0 0 -3.7630 2.5963 -0.2874 C 0 0 0 0 0 0 -5.1103 2.3181 -0.3823 C 0 0 0 0 0 0 -5.8023 1.6313 1.0621 S 0 0 0 0 0 0 -4.2509 1.6815 1.8738 C 0 0 0 0 0 0 -3.2446 2.2207 1.0207 C 0 0 0 0 0 0 -1.9643 2.2727 1.6241 C 0 0 0 0 0 0 -1.7793 1.8530 2.8938 N 0 0 0 0 0 0 -2.8224 1.3755 3.5632 C 0 0 0 0 0 0 -4.0800 1.2471 3.1531 N 0 0 0 0 0 0 -0.8656 2.7530 0.9577 O 0 0 0 0 0 0 0.1474 1.8676 0.6995 C 0 0 0 0 0 0 1.3228 1.8993 1.4737 C 0 0 0 0 0 0 2.3718 0.9990 1.2066 C 0 0 0 0 0 0 2.2593 0.0561 0.1620 C 0 0 0 0 0 0 1.0819 0.0398 -0.6253 C 0 0 0 0 0 0 0.0334 0.9398 -0.3550 C 0 0 0 0 0 0 3.3664 -0.8085 -0.0545 N 0 0 0 0 0 0 3.4477 -1.9338 -0.7845 C 0 0 0 0 0 0 2.4998 -2.4878 -1.3380 O 0 0 0 0 0 0 4.8105 -2.5653 -0.7963 C 0 0 0 0 0 0 5.9835 -1.7738 -0.8390 C 0 0 0 0 0 0 7.2535 -2.3839 -0.8611 C 0 0 0 0 0 0 7.3620 -3.7875 -0.8503 C 0 0 0 0 0 0 6.2002 -4.5821 -0.8261 C 0 0 0 0 0 0 4.9303 -3.9726 -0.8049 C 0 0 0 0 0 0 -5.9866 2.5503 -1.5698 C 0 0 0 0 0 0 -2.1303 3.8062 -1.0197 H 0 0 0 0 0 0 -2.5261 2.4286 -2.0408 H 0 0 0 0 0 0 -3.5550 3.8536 -2.0312 H 0 0 0 0 0 0 -2.6225 1.0493 4.5735 H 0 0 0 0 0 0 1.4109 2.6112 2.2815 H 0 0 0 0 0 0 3.2597 1.0382 1.8203 H 0 0 0 0 0 0 0.9587 -0.6500 -1.4467 H 0 0 0 0 0 0 -0.8605 0.9147 -0.9606 H 0 0 0 0 0 0 4.2153 -0.5759 0.4335 H 0 0 0 0 0 0 5.9214 -0.6956 -0.8715 H 0 0 0 0 0 0 8.1461 -1.7758 -0.8948 H 0 0 0 0 0 0 8.3358 -4.2556 -0.8705 H 0 0 0 0 0 0 6.2811 -5.6596 -0.8286 H 0 0 0 0 0 0 4.0406 -4.5875 -0.7941 H 0 0 0 0 0 0 -6.9709 2.1024 -1.4306 H 0 0 0 0 0 0 -6.1272 3.6172 -1.7439 H 0 0 0 0 0 0 -5.5484 2.1145 -2.4679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00948477 > -12.8003 > 0.000138419 > 1 > ZINC00948477-550 $$$$ ZINC00948787 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 7.1664 -8.4610 9.6045 C 0 0 0 0 0 0 8.4978 -8.0243 9.7310 C 0 0 0 0 0 0 9.0953 -7.2732 8.6998 C 0 0 0 0 0 0 8.3734 -6.9499 7.5274 C 0 0 0 0 0 0 7.0351 -7.3910 7.4171 C 0 0 0 0 0 0 6.4346 -8.1430 8.4458 C 0 0 0 0 0 0 8.9758 -6.1614 6.4526 C 0 0 0 0 0 0 8.3297 -5.3147 5.5811 C 0 0 0 0 0 0 9.2504 -4.7130 4.6395 C 0 0 0 0 0 0 10.5927 -5.1427 4.8395 C 0 0 0 0 0 0 10.6982 -6.2744 6.1765 S 0 0 0 0 0 0 11.6754 -4.7505 4.1120 N 0 0 0 0 0 0 11.3550 -3.8887 3.1505 C 0 0 0 0 0 0 10.1564 -3.3988 2.8441 N 0 0 0 0 0 0 9.1008 -3.7983 3.5754 C 0 0 0 0 0 0 7.5284 -3.1274 3.1381 S 0 0 0 0 0 0 7.8478 -1.9898 1.7465 C 0 0 0 0 0 0 6.6129 -1.2748 1.1983 C 0 0 0 0 0 0 6.7597 -0.4288 0.3202 O 0 0 0 0 0 0 5.4292 -1.6236 1.7327 N 0 0 0 0 0 0 4.1181 -1.1507 1.4505 C 0 0 0 0 0 0 3.7806 -0.4074 0.2819 C 0 0 0 0 0 0 2.4533 0.0216 0.0528 C 0 0 0 0 0 0 1.4811 -0.3123 1.0067 C 0 0 0 0 0 0 1.7967 -1.0381 2.1349 C 0 0 0 0 0 0 3.1061 -1.4766 2.3871 C 0 0 0 0 0 0 0.6797 -1.2254 2.8829 O 0 0 0 0 0 0 -0.3596 -0.5859 2.1865 C 0 0 0 0 0 0 0.1562 -0.0200 1.0090 O 0 0 0 0 0 0 6.7076 -9.0376 10.3949 H 0 0 0 0 0 0 9.0624 -8.2633 10.6206 H 0 0 0 0 0 0 10.1154 -6.9411 8.8244 H 0 0 0 0 0 0 6.4605 -7.1630 6.5318 H 0 0 0 0 0 0 5.4122 -8.4773 8.3444 H 0 0 0 0 0 0 7.2703 -5.1048 5.5880 H 0 0 0 0 0 0 12.1749 -3.5415 2.5387 H 0 0 0 0 0 0 8.3122 -2.5469 0.9324 H 0 0 0 0 0 0 8.5688 -1.2363 2.0650 H 0 0 0 0 0 0 5.5119 -2.2976 2.4802 H 0 0 0 0 0 0 4.5228 -0.1578 -0.4609 H 0 0 0 0 0 0 2.1937 0.5865 -0.8299 H 0 0 0 0 0 0 3.3194 -2.0432 3.2810 H 0 0 0 0 0 0 -0.7903 0.1983 2.8103 H 0 0 0 0 0 0 -1.1334 -1.3121 1.9346 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC00948787 > -37.1085 > 8.71321e-05 > 1 > ZINC00948787-551 $$$$ ZINC00948817 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 5.2492 10.5223 2.2675 C 0 0 0 0 0 0 5.3385 11.8929 1.6547 C 0 0 0 0 0 0 6.1496 12.8988 2.1397 C 0 0 0 0 0 0 6.0598 14.3871 1.2409 S 0 0 0 0 0 0 4.8890 13.6946 0.1395 C 0 0 0 0 0 0 4.5925 12.3418 0.4825 C 0 0 0 0 0 0 3.6451 11.7482 -0.3914 C 0 0 0 0 0 0 3.1131 12.4326 -1.4209 N 0 0 0 0 0 0 3.4945 13.6914 -1.6073 C 0 0 0 0 0 0 4.3613 14.4035 -0.8967 N 0 0 0 0 0 0 3.0853 10.0808 -0.2153 S 0 0 0 0 0 0 1.8550 9.8185 -1.5386 C 0 0 0 0 0 0 1.2258 8.4258 -1.5677 C 0 0 0 0 0 0 0.3129 8.2047 -2.3591 O 0 0 0 0 0 0 1.7231 7.5250 -0.7019 N 0 0 0 0 0 0 1.3634 6.1678 -0.4768 C 0 0 0 0 0 0 0.5631 5.4060 -1.3625 C 0 0 0 0 0 0 0.2632 4.0609 -1.0736 C 0 0 0 0 0 0 0.7617 3.4575 0.0975 C 0 0 0 0 0 0 0.4627 2.1108 0.3892 C 0 0 0 0 0 0 0.9665 1.5137 1.5613 C 0 0 0 0 0 0 1.7703 2.2607 2.4442 C 0 0 0 0 0 0 2.0719 3.6065 2.1569 C 0 0 0 0 0 0 1.5695 4.2093 0.9846 C 0 0 0 0 0 0 1.8674 5.5559 0.6914 C 0 0 0 0 0 0 7.0615 12.8252 3.3216 C 0 0 0 0 0 0 4.2324 10.3025 2.5940 H 0 0 0 0 0 0 5.5420 9.7520 1.5536 H 0 0 0 0 0 0 5.8935 10.4087 3.1389 H 0 0 0 0 0 0 3.0414 14.2013 -2.4449 H 0 0 0 0 0 0 2.3270 10.0024 -2.5041 H 0 0 0 0 0 0 1.0578 10.5546 -1.4306 H 0 0 0 0 0 0 2.4370 7.9058 -0.0981 H 0 0 0 0 0 0 0.1702 5.8267 -2.2755 H 0 0 0 0 0 0 -0.3509 3.4964 -1.7598 H 0 0 0 0 0 0 -0.1531 1.5311 -0.2831 H 0 0 0 0 0 0 0.7356 0.4817 1.7826 H 0 0 0 0 0 0 2.1557 1.8012 3.3428 H 0 0 0 0 0 0 2.6887 4.1710 2.8406 H 0 0 0 0 0 0 2.4842 6.1208 1.3745 H 0 0 0 0 0 0 7.5858 13.7683 3.4788 H 0 0 0 0 0 0 6.5021 12.6020 4.2302 H 0 0 0 0 0 0 7.8130 12.0475 3.1843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00948817 > -38.672 > 8.35638e-05 > 1 > ZINC00948817-552 $$$$ ZINC00950577 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.8142 6.8247 0.8509 C 0 0 0 0 0 0 -2.6450 7.7446 0.5221 C 0 0 0 0 0 0 -1.3653 7.3477 0.2641 C 0 0 0 0 0 0 -0.2512 8.3712 0.0026 C 0 0 2 0 0 0 0.5172 8.2201 0.7625 H 0 0 0 0 0 0 -0.7566 9.7263 0.1798 N 0 0 0 0 0 0 -2.0117 10.0910 0.4262 C 0 0 0 0 0 0 -2.1849 11.3956 0.5342 N 0 0 0 0 0 0 -0.8912 11.8064 0.3413 C 0 0 0 0 0 0 0.0078 10.8418 0.1323 N 0 0 0 0 0 0 -2.9730 9.0985 0.5487 N 0 0 0 0 0 0 0.3710 8.1999 -1.3825 C 0 0 0 0 0 0 -0.3748 8.4882 -2.5462 C 0 0 0 0 0 0 0.1934 8.3059 -3.8219 C 0 0 0 0 0 0 1.5197 7.8251 -3.9540 C 0 0 0 0 0 0 2.2549 7.5348 -2.7881 C 0 0 0 0 0 0 1.6900 7.7196 -1.5119 C 0 0 0 0 0 0 2.1530 7.6150 -5.1592 O 0 0 0 0 0 0 1.4495 7.9337 -6.3504 C 0 0 0 0 0 0 -0.9696 5.9432 0.2977 C 0 0 0 0 0 0 -0.1265 5.4911 1.0698 O 0 0 0 0 0 0 -1.5924 5.2256 -0.6548 N 0 0 0 0 0 0 -1.4883 3.8407 -0.9526 C 0 0 0 0 0 0 -1.9029 3.4211 -2.2350 C 0 0 0 0 0 0 -1.8481 2.0606 -2.5948 C 0 0 0 0 0 0 -1.3855 1.1051 -1.6709 C 0 0 0 0 0 0 -0.9811 1.5122 -0.3858 C 0 0 0 0 0 0 -1.0348 2.8724 -0.0243 C 0 0 0 0 0 0 -3.5521 6.1458 1.6641 H 0 0 0 0 0 0 -4.6968 7.3827 1.1662 H 0 0 0 0 0 0 -4.0970 6.2262 -0.0155 H 0 0 0 0 0 0 -0.6039 12.8479 0.3594 H 0 0 0 0 0 0 -3.9080 9.4068 0.7711 H 0 0 0 0 0 0 -1.3868 8.8573 -2.4640 H 0 0 0 0 0 0 -0.4090 8.5438 -4.6847 H 0 0 0 0 0 0 3.2661 7.1650 -2.8760 H 0 0 0 0 0 0 2.2739 7.4834 -0.6336 H 0 0 0 0 0 0 2.0874 7.7293 -7.2101 H 0 0 0 0 0 0 0.5495 7.3265 -6.4560 H 0 0 0 0 0 0 1.1801 8.9903 -6.3837 H 0 0 0 0 0 0 -2.1717 5.7671 -1.2750 H 0 0 0 0 0 0 -2.2578 4.1396 -2.9594 H 0 0 0 0 0 0 -2.1596 1.7497 -3.5814 H 0 0 0 0 0 0 -1.3417 0.0610 -1.9463 H 0 0 0 0 0 0 -0.6290 0.7812 0.3275 H 0 0 0 0 0 0 -0.7278 3.1489 0.9735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00950577 > 4_R_6_3_12_5 > 31.898 > 6.22485e-05 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC00950577-553 $$$$ ZINC00950578 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.9519 3.9138 -0.1267 C 0 0 0 0 0 0 1.1866 2.4096 -0.0682 C 0 0 0 0 0 0 0.2371 1.4462 -0.2473 C 0 0 0 0 0 0 0.6014 -0.0451 -0.2255 C 0 0 1 0 0 0 0.3180 -0.4656 -1.1917 H 0 0 0 0 0 0 2.0436 -0.2124 -0.1011 N 0 0 0 0 0 0 2.9517 0.7426 0.0783 C 0 0 0 0 0 0 4.1929 0.3000 0.1636 N 0 0 0 0 0 0 3.9600 -1.0414 0.0029 C 0 0 0 0 0 0 2.6859 -1.4015 -0.1681 N 0 0 0 0 0 0 2.5178 2.0584 0.1458 N 0 0 0 0 0 0 -0.1307 -0.7979 0.8847 C 0 0 0 0 0 0 0.1704 -0.5491 2.2415 C 0 0 0 0 0 0 -0.5234 -1.2266 3.2628 C 0 0 0 0 0 0 -1.5371 -2.1630 2.9416 C 0 0 0 0 0 0 -1.8351 -2.4013 1.5856 C 0 0 0 0 0 0 -1.1404 -1.7276 0.5631 C 0 0 0 0 0 0 -2.2667 -2.8678 3.8737 O 0 0 0 0 0 0 -1.9631 -2.6755 5.2471 C 0 0 0 0 0 0 -1.1533 1.7764 -0.5439 C 0 0 0 0 0 0 -1.7293 1.4363 -1.5754 O 0 0 0 0 0 0 -1.7369 2.4395 0.4709 N 0 0 0 0 0 0 -3.0626 2.9379 0.5779 C 0 0 0 0 0 0 -3.8905 3.2066 -0.5390 C 0 0 0 0 0 0 -5.1881 3.7218 -0.3538 C 0 0 0 0 0 0 -5.6685 3.9800 0.9437 C 0 0 0 0 0 0 -4.8472 3.7256 2.0578 C 0 0 0 0 0 0 -3.5491 3.2109 1.8746 C 0 0 0 0 0 0 0.3483 4.2489 0.7173 H 0 0 0 0 0 0 1.8874 4.4744 -0.1039 H 0 0 0 0 0 0 0.4329 4.1863 -1.0472 H 0 0 0 0 0 0 4.7548 -1.7735 0.0085 H 0 0 0 0 0 0 3.2354 2.7611 0.2463 H 0 0 0 0 0 0 0.9416 0.1603 2.5045 H 0 0 0 0 0 0 -0.2579 -1.0113 4.2860 H 0 0 0 0 0 0 -2.6079 -3.1108 1.3283 H 0 0 0 0 0 0 -1.3929 -1.9245 -0.4691 H 0 0 0 0 0 0 -2.1379 -1.6432 5.5529 H 0 0 0 0 0 0 -2.6102 -3.3117 5.8507 H 0 0 0 0 0 0 -0.9309 -2.9498 5.4694 H 0 0 0 0 0 0 -1.1594 2.5449 1.2887 H 0 0 0 0 0 0 -3.5494 3.0306 -1.5484 H 0 0 0 0 0 0 -5.8143 3.9192 -1.2118 H 0 0 0 0 0 0 -6.6652 4.3737 1.0830 H 0 0 0 0 0 0 -5.2141 3.9239 3.0544 H 0 0 0 0 0 0 -2.9355 3.0191 2.7426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00950578 > 4_S_6_3_12_5 > 31.8992 > 9.58119e-05 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC00950578-554 $$$$ ZINC00950595 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -3.8021 -6.0179 9.2261 C 0 0 0 0 0 0 -3.7759 -4.6331 9.4808 C 0 0 0 0 0 0 -3.7733 -3.7192 8.4087 C 0 0 0 0 0 0 -3.7908 -4.1853 7.0764 C 0 0 0 0 0 0 -3.8253 -5.5737 6.8269 C 0 0 0 0 0 0 -3.8280 -6.4881 7.8988 C 0 0 0 0 0 0 -3.8089 -3.2070 5.9151 C 0 0 0 0 0 0 -3.2174 -1.9584 6.2523 O 0 0 0 0 0 0 -3.1804 -0.9703 5.2928 C 0 0 0 0 0 0 -2.5882 0.2531 5.6624 C 0 0 0 0 0 0 -2.5064 1.3221 4.7499 C 0 0 0 0 0 0 -3.0187 1.1818 3.4441 C 0 0 0 0 0 0 -3.6115 -0.0422 3.0647 C 0 0 0 0 0 0 -3.6939 -1.1098 3.9795 C 0 0 0 0 0 0 -2.9242 2.3404 2.4522 C 0 0 1 0 0 0 -2.4308 3.1890 2.9281 H 0 0 0 0 0 0 -2.1274 1.9800 1.1902 C 0 0 0 0 0 0 -2.7105 1.9350 -0.0363 C 0 0 0 0 0 0 -1.9703 1.5981 -1.3234 C 0 0 0 0 0 0 -0.4509 1.7855 -1.1795 C 0 0 0 0 0 0 0.0809 1.1781 0.1288 C 0 0 0 0 0 0 -0.6727 1.7333 1.3384 C 0 0 0 0 0 0 -0.0452 1.9640 2.3705 O 0 0 0 0 0 0 -4.0577 2.2462 -0.1935 N 0 0 0 0 0 0 -4.8179 2.7298 0.8630 C 0 0 0 0 0 0 -4.2630 2.7801 2.0733 N 0 0 0 0 0 0 -5.1623 3.3188 2.9292 N 0 0 0 0 0 0 -6.2149 3.5281 2.1351 C 0 0 0 0 0 0 -6.0573 3.1824 0.8177 N 0 0 0 0 0 0 -3.8037 -6.7185 10.0486 H 0 0 0 0 0 0 -3.7582 -4.2700 10.4981 H 0 0 0 0 0 0 -3.7559 -2.6575 8.6101 H 0 0 0 0 0 0 -3.8481 -5.9412 5.8113 H 0 0 0 0 0 0 -3.8506 -7.5504 7.7030 H 0 0 0 0 0 0 -4.8482 -3.0618 5.6169 H 0 0 0 0 0 0 -3.2731 -3.6519 5.0749 H 0 0 0 0 0 0 -2.1905 0.3710 6.6597 H 0 0 0 0 0 0 -2.0432 2.2484 5.0573 H 0 0 0 0 0 0 -4.0104 -0.1657 2.0684 H 0 0 0 0 0 0 -4.1576 -2.0256 3.6478 H 0 0 0 0 0 0 -2.3474 2.1964 -2.1545 H 0 0 0 0 0 0 -2.1808 0.5551 -1.5659 H 0 0 0 0 0 0 -0.2136 2.8506 -1.2007 H 0 0 0 0 0 0 0.0625 1.3431 -2.0337 H 0 0 0 0 0 0 -0.0339 0.0943 0.1208 H 0 0 0 0 0 0 1.1447 1.3879 0.2423 H 0 0 0 0 0 0 -4.4965 2.2410 -1.1024 H 0 0 0 0 0 0 -7.1311 3.9545 2.5178 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 29 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC00950595 > 15_S_26_17_12_16 > 28.3945 > 0.00010139 > 1 > 15_S_26_17_12_16 > 15_S_26_17_12_16 > ZINC00950595-555 $$$$ ZINC00951848 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.6844 6.7970 -4.7789 C 0 0 0 0 0 0 0.3424 6.9499 -3.8099 O 0 0 0 0 0 0 0.6573 5.8656 -3.0215 C 0 0 0 0 0 0 1.6391 6.0600 -2.0318 C 0 0 0 0 0 0 2.0221 5.0083 -1.1783 C 0 0 0 0 0 0 1.4223 3.7382 -1.2918 C 0 0 0 0 0 0 0.4512 3.5325 -2.2977 C 0 0 0 0 0 0 0.0661 4.5855 -3.1498 C 0 0 0 0 0 0 1.8500 2.7611 -0.4631 N 0 0 0 0 0 0 1.2523 1.5385 -0.1407 C 0 0 0 0 0 0 1.8800 0.3992 0.1546 C 0 0 0 0 0 0 0.9040 -0.6108 0.4852 C 0 0 0 0 0 0 1.1051 -1.7888 0.7841 O 0 0 0 0 0 0 -0.2868 0.0080 0.3985 N 0 0 0 0 0 0 -0.1704 1.3012 0.0407 C 0 0 0 0 0 0 -1.0929 2.1067 -0.0818 O 0 0 0 0 0 0 -1.5305 -0.6370 0.6491 C 0 0 0 0 0 0 -2.1143 -1.3961 -0.3901 C 0 0 0 0 0 0 -3.3425 -2.0509 -0.1907 C 0 0 0 0 0 0 -3.9978 -1.9542 1.0496 C 0 0 0 0 0 0 -3.4267 -1.2037 2.0969 C 0 0 0 0 0 0 -2.1864 -0.5377 1.9067 C 0 0 0 0 0 0 -1.6390 0.2038 2.9819 C 0 0 0 0 0 0 -2.3122 0.2830 4.2161 C 0 0 0 0 0 0 -3.5406 -0.3785 4.3936 C 0 0 0 0 0 0 -4.0963 -1.1207 3.3355 C 0 0 0 0 0 0 3.5922 0.1640 0.1508 Cl 0 0 0 0 0 0 -0.4173 6.0505 -5.5281 H 0 0 0 0 0 0 -1.6328 6.5217 -4.3154 H 0 0 0 0 0 0 -0.8340 7.7442 -5.2970 H 0 0 0 0 0 0 2.1005 7.0308 -1.9264 H 0 0 0 0 0 0 2.7756 5.1959 -0.4277 H 0 0 0 0 0 0 -0.0126 2.5688 -2.4381 H 0 0 0 0 0 0 -0.6858 4.3817 -3.8961 H 0 0 0 0 0 0 2.7892 2.8931 -0.1164 H 0 0 0 0 0 0 -1.6223 -1.4817 -1.3481 H 0 0 0 0 0 0 -3.7826 -2.6293 -0.9897 H 0 0 0 0 0 0 -4.9407 -2.4612 1.1936 H 0 0 0 0 0 0 -0.7001 0.7242 2.8798 H 0 0 0 0 0 0 -1.8852 0.8538 5.0278 H 0 0 0 0 0 0 -4.0570 -0.3171 5.3405 H 0 0 0 0 0 0 -5.0397 -1.6266 3.4796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00951848 > 53.8058 > 9.46597e-05 > 1 > ZINC00951848-556 $$$$ ZINC00952209 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.1224 1.7156 0.0800 C 0 0 0 0 0 0 -0.6017 1.7909 1.2983 O 0 0 0 0 0 0 -1.9077 1.3468 1.3177 C 0 0 0 0 0 0 -2.5693 0.8098 0.1852 C 0 0 0 0 0 0 -3.9039 0.3748 0.2744 C 0 0 0 0 0 0 -4.5996 0.4765 1.4948 C 0 0 0 0 0 0 -3.9452 1.0031 2.6274 C 0 0 0 0 0 0 -2.5996 1.4417 2.5477 C 0 0 0 0 0 0 -1.9035 1.9659 3.6178 O 0 0 0 0 0 0 -2.5573 2.0594 4.8740 C 0 0 0 0 0 0 -5.9940 0.0151 1.6055 C 0 0 0 0 0 0 -6.4577 -1.0723 0.9484 C 0 0 0 0 0 0 -7.9190 -1.5184 1.0039 C 0 0 2 0 0 0 -8.3005 -1.3868 -0.0067 H 0 0 0 0 0 0 -8.6742 -0.6153 1.8620 N 0 0 0 0 0 0 -8.2187 0.4721 2.4810 C 0 0 0 0 0 0 -9.1385 1.1301 3.1634 N 0 0 0 0 0 0 -10.2234 0.3370 2.8927 C 0 0 0 0 0 0 -10.0014 -0.7172 2.1043 N 0 0 0 0 0 0 -6.8759 0.7951 2.3463 N 0 0 0 0 0 0 -8.0810 -2.9703 1.4551 C 0 0 0 0 0 0 -7.3869 -3.4157 2.6044 C 0 0 0 0 0 0 -7.5191 -4.7427 3.0550 C 0 0 0 0 0 0 -8.3520 -5.6393 2.3617 C 0 0 0 0 0 0 -9.0520 -5.2045 1.2207 C 0 0 0 0 0 0 -8.9240 -3.8777 0.7642 C 0 0 0 0 0 0 -9.8116 -3.4111 -0.6441 Cl 0 0 0 0 0 0 0.2198 0.6848 -0.2630 H 0 0 0 0 0 0 1.1277 2.1066 0.2360 H 0 0 0 0 0 0 -0.3466 2.3159 -0.7007 H 0 0 0 0 0 0 -2.0735 0.7217 -0.7686 H 0 0 0 0 0 0 -4.3900 -0.0223 -0.6045 H 0 0 0 0 0 0 -4.4894 1.0506 3.5570 H 0 0 0 0 0 0 -2.8596 1.0775 5.2405 H 0 0 0 0 0 0 -1.8701 2.4857 5.6046 H 0 0 0 0 0 0 -3.4292 2.7127 4.8223 H 0 0 0 0 0 0 -5.7979 -1.6774 0.3433 H 0 0 0 0 0 0 -11.2087 0.5490 3.2824 H 0 0 0 0 0 0 -6.5642 1.6497 2.7820 H 0 0 0 0 0 0 -6.7514 -2.7337 3.1512 H 0 0 0 0 0 0 -6.9844 -5.0709 3.9351 H 0 0 0 0 0 0 -8.4582 -6.6578 2.7057 H 0 0 0 0 0 0 -9.6953 -5.8912 0.6903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC00952209 > 13_S_15_21_12_14 > 10.7666 > 6.20238e-05 > 1 > 13_S_15_21_12_14 > 13_S_15_21_12_14 > ZINC00952209-557 $$$$ ZINC00952210 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.4189 8.6987 -0.3480 C 0 0 0 0 0 0 0.7726 7.9865 -0.0527 O 0 0 0 0 0 0 0.7438 6.6077 -0.0924 C 0 0 0 0 0 0 -0.4167 5.8573 -0.4063 C 0 0 0 0 0 0 -0.3767 4.4515 -0.4290 C 0 0 0 0 0 0 0.8255 3.7748 -0.1452 C 0 0 0 0 0 0 1.9822 4.5149 0.1749 C 0 0 0 0 0 0 1.9508 5.9318 0.2026 C 0 0 0 0 0 0 3.0465 6.7134 0.5079 O 0 0 0 0 0 0 4.2710 6.0716 0.8287 C 0 0 0 0 0 0 0.8795 2.3029 -0.1548 C 0 0 0 0 0 0 -0.1461 1.5317 0.2726 C 0 0 0 0 0 0 -0.1251 0.0046 0.2028 C 0 0 1 0 0 0 -0.9015 -0.2634 -0.5110 H 0 0 0 0 0 0 1.1412 -0.4422 -0.3620 N 0 0 0 0 0 0 2.1345 0.3230 -0.8104 C 0 0 0 0 0 0 3.1529 -0.3528 -1.3112 N 0 0 0 0 0 0 2.6798 -1.6273 -1.1349 C 0 0 0 0 0 0 1.4699 -1.7362 -0.5812 N 0 0 0 0 0 0 2.0013 1.7010 -0.7154 N 0 0 0 0 0 0 -0.3876 -0.6564 1.5564 C 0 0 0 0 0 0 0.3251 -0.2061 2.6923 C 0 0 0 0 0 0 0.1168 -0.7971 3.9528 C 0 0 0 0 0 0 -0.8059 -1.8498 4.0901 C 0 0 0 0 0 0 -1.5157 -2.3095 2.9650 C 0 0 0 0 0 0 -1.3119 -1.7223 1.7005 C 0 0 0 0 0 0 -2.2177 -2.3355 0.3617 Cl 0 0 0 0 0 0 -0.7643 8.4952 -1.3624 H 0 0 0 0 0 0 -1.2124 8.4599 0.3612 H 0 0 0 0 0 0 -0.2241 9.7686 -0.2755 H 0 0 0 0 0 0 -1.3544 6.3383 -0.6361 H 0 0 0 0 0 0 -1.2716 3.9014 -0.6799 H 0 0 0 0 0 0 2.8858 3.9760 0.4111 H 0 0 0 0 0 0 5.0249 6.8276 1.0481 H 0 0 0 0 0 0 4.1711 5.4404 1.7127 H 0 0 0 0 0 0 4.6385 5.4732 -0.0060 H 0 0 0 0 0 0 -1.0400 1.9772 0.6852 H 0 0 0 0 0 0 3.2418 -2.5011 -1.4321 H 0 0 0 0 0 0 2.7432 2.2611 -1.1067 H 0 0 0 0 0 0 1.0437 0.5955 2.5978 H 0 0 0 0 0 0 0.6682 -0.4450 4.8131 H 0 0 0 0 0 0 -0.9669 -2.3077 5.0552 H 0 0 0 0 0 0 -2.2210 -3.1208 3.0688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC00952210 > 13_R_15_21_12_14 > 10.7666 > 5.34761e-05 > 1 > 13_R_15_21_12_14 > 13_R_15_21_12_14 > ZINC00952210-558 $$$$ ZINC00952345 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.2262 4.8860 -8.0071 C 0 0 0 0 0 0 2.0173 5.0749 -6.7254 C 0 0 0 0 0 0 2.4079 3.9426 -5.9802 C 0 0 0 0 0 0 3.1401 4.0929 -4.7878 C 0 0 0 0 0 0 3.4835 5.3779 -4.3240 C 0 0 0 0 0 0 3.1016 6.5097 -5.0712 C 0 0 0 0 0 0 2.3676 6.3680 -6.2681 C 0 0 0 0 0 0 1.9645 7.6082 -7.0452 C 0 0 0 0 0 0 4.2633 5.5444 -3.0991 C 0 0 0 0 0 0 5.5402 6.0438 -3.0484 C 0 0 0 0 0 0 6.1751 6.0917 -1.4279 S 0 0 0 0 0 0 4.6928 5.4408 -0.7893 C 0 0 0 0 0 0 3.7785 5.2109 -1.7876 C 0 0 0 0 0 0 2.4522 4.6707 -1.3565 C 0 0 0 0 0 0 1.5453 4.3858 -2.1425 O 0 0 0 0 0 0 2.3240 4.4881 -0.0179 N 0 0 0 0 0 0 3.3794 4.7482 0.8897 C 0 0 0 0 0 0 4.5486 5.2202 0.5624 N 0 0 0 0 0 0 1.0409 4.0493 0.5484 C 0 0 0 0 0 0 1.0893 2.5522 0.8277 C 0 0 0 0 0 0 1.5143 2.1636 1.9122 O 0 0 0 0 0 0 0.6904 1.7647 -0.1847 N 0 0 0 0 0 0 0.6280 0.3473 -0.2556 C 0 0 0 0 0 0 0.5266 -0.2290 -1.5402 C 0 0 0 0 0 0 0.4455 -1.6266 -1.6930 C 0 0 0 0 0 0 0.4579 -2.4615 -0.5602 C 0 0 0 0 0 0 0.5479 -1.8958 0.7254 C 0 0 0 0 0 0 0.6293 -0.4983 0.8804 C 0 0 0 0 0 0 1.7697 5.3012 -8.8558 H 0 0 0 0 0 0 1.0438 3.8307 -8.2108 H 0 0 0 0 0 0 0.2594 5.3843 -7.9350 H 0 0 0 0 0 0 2.1481 2.9499 -6.3173 H 0 0 0 0 0 0 3.4350 3.2202 -4.2242 H 0 0 0 0 0 0 3.3737 7.4922 -4.7138 H 0 0 0 0 0 0 2.3900 7.5852 -8.0485 H 0 0 0 0 0 0 0.8793 7.6697 -7.1284 H 0 0 0 0 0 0 2.3137 8.5170 -6.5545 H 0 0 0 0 0 0 6.1503 6.3754 -3.8754 H 0 0 0 0 0 0 3.1329 4.5212 1.9288 H 0 0 0 0 0 0 0.1903 4.2869 -0.0933 H 0 0 0 0 0 0 0.8394 4.5729 1.4846 H 0 0 0 0 0 0 0.4665 2.2537 -1.0404 H 0 0 0 0 0 0 0.5166 0.3955 -2.4220 H 0 0 0 0 0 0 0.3739 -2.0585 -2.6807 H 0 0 0 0 0 0 0.3960 -3.5341 -0.6762 H 0 0 0 0 0 0 0.5529 -2.5334 1.5976 H 0 0 0 0 0 0 0.6856 -0.0987 1.8819 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00952345 > -15.8107 > 7.1973e-05 > 1 > ZINC00952345-559 $$$$ ZINC00954858 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -8.0459 6.1699 1.2514 C 0 0 0 0 0 0 -7.6024 6.2231 -0.2181 C 0 0 0 0 0 0 -6.1608 6.4229 -0.3374 N 0 0 0 0 0 0 -5.1946 5.3925 -0.1655 C 0 0 0 0 0 0 -5.3053 4.0204 0.1287 C 0 0 0 0 0 0 -4.1242 3.2435 0.2351 C 0 0 0 0 0 0 -2.8283 3.8196 0.0582 C 0 0 0 0 0 0 -2.7126 5.2011 -0.2472 C 0 0 0 0 0 0 -3.9185 5.8998 -0.3368 C 0 0 0 0 0 0 -4.0771 7.2399 -0.6154 C 0 0 0 0 0 0 -2.9236 8.0142 -0.8380 C 0 0 0 0 0 0 -1.6597 7.3755 -0.7630 C 0 0 0 0 0 0 -1.5537 5.9881 -0.4712 C 0 0 0 0 0 0 -5.5256 7.5879 -0.6176 C 0 0 0 0 0 0 -6.0037 8.7013 -0.8325 O 0 0 0 0 0 0 -1.6219 3.0706 0.1412 N 0 0 0 0 0 0 -1.3869 1.8691 0.6939 C 0 0 0 0 0 0 -2.2435 1.1214 1.1595 O 0 0 0 0 0 0 0.0469 1.4297 0.6333 C 0 0 0 0 0 0 0.3552 0.0645 0.4410 C 0 0 0 0 0 0 1.6962 -0.3657 0.3953 C 0 0 0 0 0 0 2.7394 0.5669 0.5525 C 0 0 0 0 0 0 2.4408 1.9259 0.7639 C 0 0 0 0 0 0 1.1014 2.3565 0.8096 C 0 0 0 0 0 0 3.7153 3.0688 0.9691 Cl 0 0 0 0 0 0 -7.5580 5.3550 1.7871 H 0 0 0 0 0 0 -7.8073 7.1003 1.7683 H 0 0 0 0 0 0 -9.1229 6.0176 1.3264 H 0 0 0 0 0 0 -8.1301 7.0271 -0.7347 H 0 0 0 0 0 0 -7.8770 5.2997 -0.7286 H 0 0 0 0 0 0 -6.2728 3.5612 0.2697 H 0 0 0 0 0 0 -4.2442 2.1922 0.4481 H 0 0 0 0 0 0 -3.0087 9.0691 -1.0587 H 0 0 0 0 0 0 -0.7630 7.9555 -0.9292 H 0 0 0 0 0 0 -0.5721 5.5432 -0.4193 H 0 0 0 0 0 0 -0.8027 3.5311 -0.2163 H 0 0 0 0 0 0 -0.4437 -0.6564 0.3279 H 0 0 0 0 0 0 1.9236 -1.4112 0.2439 H 0 0 0 0 0 0 3.7686 0.2402 0.5198 H 0 0 0 0 0 0 0.8982 3.4005 0.9970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 M END > ZINC00954858 > 59.6458 > 0.000104946 > 1 > ZINC00954858-560 $$$$ ZINC00954859 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -7.7850 6.4021 1.3612 C 0 0 0 0 0 0 -7.3697 6.6451 -0.0974 C 0 0 0 0 0 0 -5.9237 6.8033 -0.2255 N 0 0 0 0 0 0 -4.9993 5.7216 -0.2320 C 0 0 0 0 0 0 -5.1619 4.3269 -0.1298 C 0 0 0 0 0 0 -4.0126 3.4977 -0.1667 C 0 0 0 0 0 0 -2.6998 4.0419 -0.3140 C 0 0 0 0 0 0 -2.5299 5.4477 -0.4089 C 0 0 0 0 0 0 -3.7064 6.1984 -0.3623 C 0 0 0 0 0 0 -3.8131 7.5701 -0.4364 C 0 0 0 0 0 0 -2.6322 8.3227 -0.5742 C 0 0 0 0 0 0 -1.3957 7.6304 -0.6316 C 0 0 0 0 0 0 -1.3435 6.2119 -0.5509 C 0 0 0 0 0 0 -5.2451 7.9712 -0.3484 C 0 0 0 0 0 0 -5.6792 9.1222 -0.3812 O 0 0 0 0 0 0 -1.5281 3.2374 -0.3279 N 0 0 0 0 0 0 -1.3950 1.9308 -0.6063 C 0 0 0 0 0 0 -2.2989 1.1994 -1.0047 O 0 0 0 0 0 0 0.0121 1.4134 -0.5033 C 0 0 0 0 0 0 0.8894 1.8732 0.5084 C 0 0 0 0 0 0 2.2012 1.3648 0.5972 C 0 0 0 0 0 0 2.6442 0.3883 -0.3148 C 0 0 0 0 0 0 1.7729 -0.0860 -1.3130 C 0 0 0 0 0 0 0.4609 0.4206 -1.4027 C 0 0 0 0 0 0 4.2499 -0.2303 -0.2035 Cl 0 0 0 0 0 0 -7.4968 7.2401 1.9971 H 0 0 0 0 0 0 -8.8657 6.2829 1.4421 H 0 0 0 0 0 0 -7.3212 5.5011 1.7641 H 0 0 0 0 0 0 -7.8732 7.5341 -0.4821 H 0 0 0 0 0 0 -7.6937 5.8147 -0.7252 H 0 0 0 0 0 0 -6.1442 3.8908 -0.0200 H 0 0 0 0 0 0 -4.1632 2.4325 -0.0713 H 0 0 0 0 0 0 -2.6766 9.4010 -0.6364 H 0 0 0 0 0 0 -0.4792 8.1924 -0.7415 H 0 0 0 0 0 0 -0.3830 5.7231 -0.6064 H 0 0 0 0 0 0 -0.6628 3.7200 -0.1553 H 0 0 0 0 0 0 0.5629 2.6044 1.2338 H 0 0 0 0 0 0 2.8692 1.7161 1.3702 H 0 0 0 0 0 0 2.1102 -0.8419 -2.0071 H 0 0 0 0 0 0 -0.2064 0.0456 -2.1669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00954859 > 65.6791 > 0.000132538 > 1 > ZINC00954859-561 $$$$ ZINC00955006 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -12.0031 0.8785 -0.1998 C 0 0 0 0 0 0 -11.5740 -0.4747 -0.2268 O 0 0 0 0 0 0 -10.2199 -0.7270 -0.2022 C 0 0 0 0 0 0 -9.8217 -2.0767 -0.2333 C 0 0 0 0 0 0 -8.4596 -2.4306 -0.2136 C 0 0 0 0 0 0 -7.4582 -1.4325 -0.1597 C 0 0 0 0 0 0 -7.8575 -0.0752 -0.1266 C 0 0 0 0 0 0 -9.2211 0.2751 -0.1484 C 0 0 0 0 0 0 -6.0696 -1.7873 -0.1412 N 0 0 0 0 0 0 -5.1273 -1.2043 -0.9123 C 0 0 0 0 0 0 -5.2873 -0.3178 -1.7533 O 0 0 0 0 0 0 -3.8743 -1.8355 -0.5815 C 0 0 0 0 0 0 -4.1265 -2.7774 0.3335 C 0 0 0 0 0 0 -5.5372 -2.7515 0.6416 C 0 0 0 0 0 0 -6.1358 -3.4571 1.4559 O 0 0 0 0 0 0 -3.0068 -3.9140 1.0025 Cl 0 0 0 0 0 0 -2.7082 -1.4605 -1.2472 N 0 0 0 0 0 0 -1.4362 -1.4020 -0.7927 C 0 0 0 0 0 0 -1.1629 -1.2858 0.5900 C 0 0 0 0 0 0 0.1593 -1.1841 1.0578 C 0 0 0 0 0 0 1.2296 -1.1817 0.1473 C 0 0 0 0 0 0 0.9789 -1.2779 -1.2354 C 0 0 0 0 0 0 -0.3544 -1.3868 -1.7151 C 0 0 0 0 0 0 -0.5678 -1.4884 -3.1126 C 0 0 0 0 0 0 0.5183 -1.4742 -4.0091 C 0 0 0 0 0 0 1.8330 -1.3610 -3.5228 C 0 0 0 0 0 0 2.0627 -1.2647 -2.1382 C 0 0 0 0 0 0 -11.6363 1.4302 -1.0664 H 0 0 0 0 0 0 -13.0922 0.9109 -0.2257 H 0 0 0 0 0 0 -11.6801 1.3808 0.7130 H 0 0 0 0 0 0 -10.5739 -2.8509 -0.2721 H 0 0 0 0 0 0 -8.1969 -3.4786 -0.2375 H 0 0 0 0 0 0 -7.1212 0.7149 -0.0877 H 0 0 0 0 0 0 -9.4739 1.3236 -0.1245 H 0 0 0 0 0 0 -2.8741 -0.9284 -2.0935 H 0 0 0 0 0 0 -1.9637 -1.2599 1.3129 H 0 0 0 0 0 0 0.3517 -1.1010 2.1175 H 0 0 0 0 0 0 2.2424 -1.1004 0.5153 H 0 0 0 0 0 0 -1.5626 -1.5892 -3.5188 H 0 0 0 0 0 0 0.3418 -1.5541 -5.0722 H 0 0 0 0 0 0 2.6660 -1.3515 -4.2111 H 0 0 0 0 0 0 3.0762 -1.1812 -1.7732 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00955006 > 59.4889 > 9.75865e-05 > 1 > ZINC00955006-562 $$$$ ZINC00955621 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.1812 -1.9999 -0.5199 C 0 0 0 0 0 0 1.3678 -0.5084 -0.3336 C 0 0 0 0 0 0 1.2816 0.0607 0.9524 C 0 0 0 0 0 0 1.4588 1.4464 1.1295 C 0 0 0 0 0 0 1.7332 2.2794 0.0182 C 0 0 0 0 0 0 1.8100 1.7033 -1.2677 C 0 0 0 0 0 0 1.6328 0.3176 -1.4436 C 0 0 0 0 0 0 1.9088 3.6862 0.1094 N 0 0 0 0 0 0 2.1859 4.4441 1.1831 C 0 0 0 0 0 0 2.3750 4.0288 2.3231 O 0 0 0 0 0 0 2.3215 5.9376 0.9121 C 0 0 0 0 0 0 3.7265 6.2662 0.6326 N 0 0 0 0 0 0 4.5879 6.4337 1.7442 C 0 0 0 0 0 0 5.8351 6.8037 1.6757 N 0 0 0 0 0 0 6.2758 7.0125 0.3878 C 0 0 0 0 0 0 5.5733 6.8644 -0.7826 C 0 0 0 0 0 0 4.1453 6.4414 -0.6464 C 0 0 0 0 0 0 3.4010 6.2431 -1.6099 O 0 0 0 0 0 0 6.3470 7.1564 -1.9584 C 0 0 0 0 0 0 7.6232 7.5426 -1.6343 C 0 0 0 0 0 0 7.9082 7.5328 0.0832 S 0 0 0 0 0 0 5.8276 7.0594 -3.3212 C 0 0 0 0 0 0 5.4794 5.8074 -3.8702 C 0 0 0 0 0 0 4.9989 5.7204 -5.1916 C 0 0 0 0 0 0 4.8715 6.8854 -5.9726 C 0 0 0 0 0 0 5.2265 8.1365 -5.4319 C 0 0 0 0 0 0 5.7063 8.2220 -4.1100 C 0 0 0 0 0 0 0.4951 -2.4024 0.2260 H 0 0 0 0 0 0 0.7728 -2.2223 -1.5061 H 0 0 0 0 0 0 2.1376 -2.5135 -0.4196 H 0 0 0 0 0 0 1.0778 -0.5612 1.8121 H 0 0 0 0 0 0 1.3735 1.8471 2.1283 H 0 0 0 0 0 0 2.0126 2.3181 -2.1328 H 0 0 0 0 0 0 1.7022 -0.1073 -2.4346 H 0 0 0 0 0 0 1.8858 4.1846 -0.7690 H 0 0 0 0 0 0 1.6464 6.2395 0.1090 H 0 0 0 0 0 0 1.9721 6.4837 1.7902 H 0 0 0 0 0 0 4.1123 6.2280 2.7052 H 0 0 0 0 0 0 8.4189 7.8211 -2.3092 H 0 0 0 0 0 0 5.5760 4.9124 -3.2732 H 0 0 0 0 0 0 4.7277 4.7599 -5.6045 H 0 0 0 0 0 0 4.5019 6.8193 -6.9858 H 0 0 0 0 0 0 5.1300 9.0309 -6.0300 H 0 0 0 0 0 0 5.9776 9.1829 -3.6974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00955621 > -13.8663 > 0.000115381 > 1 > ZINC00955621-563 $$$$ ZINC00955622 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -6.1949 1.3675 5.1405 C 0 0 0 0 0 0 -5.3511 0.3175 4.4380 C 0 0 0 0 0 0 -5.2871 -0.9749 4.9987 C 0 0 0 0 0 0 -4.5237 -1.9815 4.3845 C 0 0 0 0 0 0 -3.8147 -1.7043 3.2039 C 0 0 0 0 0 0 -3.8580 -0.4117 2.6322 C 0 0 0 0 0 0 -4.6352 0.6060 3.2458 C 0 0 0 0 0 0 -4.6759 1.9971 2.6150 C 0 0 0 0 0 0 -3.1773 -0.0932 1.4271 N 0 0 0 0 0 0 -2.0891 -0.6582 0.8799 C 0 0 0 0 0 0 -1.4688 -1.6144 1.3362 O 0 0 0 0 0 0 -1.5788 0.0272 -0.3818 C 0 0 0 0 0 0 -0.8115 1.2225 -0.0038 N 0 0 0 0 0 0 0.5611 1.0457 0.2931 C 0 0 0 0 0 0 1.3921 2.0053 0.5866 N 0 0 0 0 0 0 0.8051 3.2512 0.6156 C 0 0 0 0 0 0 -0.5063 3.5748 0.3712 C 0 0 0 0 0 0 -1.4135 2.4384 0.0274 C 0 0 0 0 0 0 -2.6243 2.5712 -0.1699 O 0 0 0 0 0 0 -0.7928 4.9747 0.5214 C 0 0 0 0 0 0 0.3304 5.6798 0.8735 C 0 0 0 0 0 0 1.7374 4.6639 1.0203 S 0 0 0 0 0 0 -2.1223 5.5539 0.3396 C 0 0 0 0 0 0 -2.7269 5.5849 -0.9344 C 0 0 0 0 0 0 -4.0053 6.1531 -1.0993 C 0 0 0 0 0 0 -4.6819 6.6990 0.0088 C 0 0 0 0 0 0 -4.0783 6.6779 1.2811 C 0 0 0 0 0 0 -2.8001 6.1088 1.4447 C 0 0 0 0 0 0 -5.5746 2.2054 5.4597 H 0 0 0 0 0 0 -6.9755 1.7389 4.4760 H 0 0 0 0 0 0 -6.6823 0.9610 6.0270 H 0 0 0 0 0 0 -5.8268 -1.2052 5.9060 H 0 0 0 0 0 0 -4.4828 -2.9705 4.8167 H 0 0 0 0 0 0 -3.2477 -2.5016 2.7471 H 0 0 0 0 0 0 -5.1019 1.9464 1.6126 H 0 0 0 0 0 0 -5.2636 2.7194 3.1768 H 0 0 0 0 0 0 -3.6672 2.4040 2.5351 H 0 0 0 0 0 0 -3.4976 0.7478 0.9657 H 0 0 0 0 0 0 -2.4144 0.2581 -1.0453 H 0 0 0 0 0 0 -0.9578 -0.6748 -0.9413 H 0 0 0 0 0 0 0.8903 0.0054 0.2536 H 0 0 0 0 0 0 0.4136 6.7415 1.0528 H 0 0 0 0 0 0 -2.2118 5.1646 -1.7858 H 0 0 0 0 0 0 -4.4666 6.1679 -2.0760 H 0 0 0 0 0 0 -5.6627 7.1342 -0.1178 H 0 0 0 0 0 0 -4.5953 7.0978 2.1317 H 0 0 0 0 0 0 -2.3395 6.0924 2.4219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00955622 > -17.2802 > 0.000100779 > 1 > ZINC00955622-564 $$$$ ZINC00955867 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.6218 2.2125 1.0805 C 0 0 0 0 0 0 -2.4098 1.4138 0.6166 C 0 0 0 0 0 0 -2.3415 0.0552 0.4995 C 0 0 0 0 0 0 -1.0367 -0.6424 0.0858 C 0 0 2 0 0 0 -0.7455 -1.2964 0.9095 H 0 0 0 0 0 0 0.0343 0.3325 -0.0707 N 0 0 0 0 0 0 -0.0569 1.6541 0.0443 C 0 0 0 0 0 0 1.0816 2.2938 -0.1493 N 0 0 0 0 0 0 1.9012 1.2201 -0.3836 C 0 0 0 0 0 0 1.3219 0.0179 -0.3417 N 0 0 0 0 0 0 -1.2935 2.2032 0.3491 N 0 0 0 0 0 0 -1.1963 -1.4781 -1.1833 C 0 0 0 0 0 0 -1.4699 -0.8592 -2.4216 C 0 0 0 0 0 0 -1.6307 -1.6350 -3.5857 C 0 0 0 0 0 0 -1.5243 -3.0477 -3.5307 C 0 0 0 0 0 0 -1.2544 -3.6601 -2.2863 C 0 0 0 0 0 0 -1.0924 -2.8827 -1.1242 C 0 0 0 0 0 0 -1.1070 -5.5547 -2.1594 Br 0 0 0 0 0 0 -1.6711 -3.8711 -4.6277 O 0 0 0 0 0 0 -1.9117 -3.2761 -5.8935 C 0 0 0 0 0 0 -3.4685 -0.8147 0.8274 C 0 0 0 0 0 0 -3.4026 -1.7285 1.6466 O 0 0 0 0 0 0 -4.5520 -0.5431 0.0770 N 0 0 0 0 0 0 -5.8351 -1.1538 0.0813 C 0 0 0 0 0 0 -6.6630 -0.9217 -1.0385 C 0 0 0 0 0 0 -7.9551 -1.4784 -1.1013 C 0 0 0 0 0 0 -8.4350 -2.2676 -0.0397 C 0 0 0 0 0 0 -7.6218 -2.4958 1.0860 C 0 0 0 0 0 0 -6.3293 -1.9400 1.1507 C 0 0 0 0 0 0 -4.0196 1.8039 2.0111 H 0 0 0 0 0 0 -3.3734 3.2581 1.2679 H 0 0 0 0 0 0 -4.4145 2.1942 0.3322 H 0 0 0 0 0 0 2.9566 1.3288 -0.5889 H 0 0 0 0 0 0 -1.3204 3.2059 0.4641 H 0 0 0 0 0 0 -1.5499 0.2168 -2.4841 H 0 0 0 0 0 0 -1.8334 -1.1210 -4.5122 H 0 0 0 0 0 0 -0.8920 -3.3775 -0.1850 H 0 0 0 0 0 0 -2.8500 -2.7199 -5.9008 H 0 0 0 0 0 0 -1.0948 -2.6148 -6.1855 H 0 0 0 0 0 0 -1.9874 -4.0585 -6.6485 H 0 0 0 0 0 0 -4.4127 0.1778 -0.6116 H 0 0 0 0 0 0 -6.3133 -0.3210 -1.8652 H 0 0 0 0 0 0 -8.5788 -1.3014 -1.9656 H 0 0 0 0 0 0 -9.4257 -2.6968 -0.0871 H 0 0 0 0 0 0 -7.9880 -3.0982 1.9046 H 0 0 0 0 0 0 -5.7391 -2.1278 2.0350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00955867 > 4_R_6_3_12_5 > 36.2871 > 7.43323e-05 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC00955867-565 $$$$ ZINC00955868 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.8823 3.1573 -0.3509 C 0 0 0 0 0 0 5.8321 1.6445 -0.1762 C 0 0 0 0 0 0 4.7009 0.8844 -0.1030 C 0 0 0 0 0 0 4.7763 -0.6458 0.0124 C 0 0 1 0 0 0 4.2859 -1.0598 -0.8701 H 0 0 0 0 0 0 6.1621 -1.0915 -0.0287 N 0 0 0 0 0 0 7.2511 -0.3311 -0.0967 C 0 0 0 0 0 0 8.3833 -1.0095 -0.1258 N 0 0 0 0 0 0 7.8791 -2.2834 -0.0792 C 0 0 0 0 0 0 6.5487 -2.3882 -0.0306 N 0 0 0 0 0 0 7.0895 1.0458 -0.1350 N 0 0 0 0 0 0 4.0800 -1.1714 1.2661 C 0 0 0 0 0 0 2.9716 -2.0351 1.1581 C 0 0 0 0 0 0 2.3133 -2.4964 2.3147 C 0 0 0 0 0 0 2.7522 -2.0980 3.6029 C 0 0 0 0 0 0 3.8647 -1.2332 3.7018 C 0 0 0 0 0 0 4.5232 -0.7764 2.5457 C 0 0 0 0 0 0 4.4905 -0.6538 5.4046 Br 0 0 0 0 0 0 2.1535 -2.5026 4.7777 O 0 0 0 0 0 0 1.0340 -3.3720 4.7000 C 0 0 0 0 0 0 3.3644 1.4664 -0.1912 C 0 0 0 0 0 0 2.5354 1.1399 -1.0383 O 0 0 0 0 0 0 3.1294 2.3395 0.8053 N 0 0 0 0 0 0 1.9603 3.0965 1.0833 C 0 0 0 0 0 0 0.9766 3.4030 0.1120 C 0 0 0 0 0 0 -0.1469 4.1780 0.4593 C 0 0 0 0 0 0 -0.2957 4.6594 1.7735 C 0 0 0 0 0 0 0.6837 4.3678 2.7411 C 0 0 0 0 0 0 1.8082 3.5935 2.3958 C 0 0 0 0 0 0 5.5330 3.6678 0.5470 H 0 0 0 0 0 0 6.8938 3.5107 -0.5553 H 0 0 0 0 0 0 5.2555 3.4695 -1.1879 H 0 0 0 0 0 0 8.5121 -3.1591 -0.0873 H 0 0 0 0 0 0 7.9343 1.5930 -0.2142 H 0 0 0 0 0 0 2.6159 -2.3442 0.1851 H 0 0 0 0 0 0 1.4682 -3.1542 2.1844 H 0 0 0 0 0 0 5.3730 -0.1182 2.6496 H 0 0 0 0 0 0 0.2074 -2.9105 4.1581 H 0 0 0 0 0 0 1.2960 -4.3185 4.2252 H 0 0 0 0 0 0 0.6828 -3.5955 5.7073 H 0 0 0 0 0 0 3.8768 2.4259 1.4745 H 0 0 0 0 0 0 1.0656 3.0596 -0.9080 H 0 0 0 0 0 0 -0.8945 4.4037 -0.2872 H 0 0 0 0 0 0 -1.1593 5.2528 2.0378 H 0 0 0 0 0 0 0.5718 4.7373 3.7502 H 0 0 0 0 0 0 2.5469 3.3784 3.1543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00955868 > 4_S_6_3_12_5 > 35.2317 > 0.000103132 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC00955868-566 $$$$ ZINC00955871 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.5419 1.6211 0.9332 C 0 0 0 0 0 0 4.0913 1.6888 0.4765 C 0 0 0 0 0 0 3.3076 2.8022 0.5101 C 0 0 0 0 0 0 1.8345 2.7518 0.0702 C 0 0 2 0 0 0 1.2277 3.0560 0.9245 H 0 0 0 0 0 0 1.4515 1.3838 -0.2537 N 0 0 0 0 0 0 2.2420 0.3146 -0.2983 C 0 0 0 0 0 0 1.6221 -0.8018 -0.6347 N 0 0 0 0 0 0 0.3502 -0.3124 -0.7821 C 0 0 0 0 0 0 0.1920 0.9943 -0.5579 N 0 0 0 0 0 0 3.5841 0.4773 0.0111 N 0 0 0 0 0 0 1.5524 3.6791 -1.1113 C 0 0 0 0 0 0 2.1751 3.4563 -2.3583 C 0 0 0 0 0 0 1.9537 4.3456 -3.4252 C 0 0 0 0 0 0 1.1150 5.4634 -3.2531 C 0 0 0 0 0 0 0.4842 5.6999 -2.0066 C 0 0 0 0 0 0 0.7096 4.7987 -0.9476 C 0 0 0 0 0 0 -0.3416 6.7706 -1.7458 O 0 0 0 0 0 0 -0.6015 7.6893 -2.7966 C 0 0 0 0 0 0 3.8013 4.0360 1.1131 C 0 0 0 0 0 0 4.0224 4.1806 2.3142 O 0 0 0 0 0 0 3.9793 4.9928 0.1859 N 0 0 0 0 0 0 4.3874 6.3400 0.3579 C 0 0 0 0 0 0 3.9724 7.2719 -0.6172 C 0 0 0 0 0 0 4.3574 8.6231 -0.5212 C 0 0 0 0 0 0 5.1689 9.0507 0.5466 C 0 0 0 0 0 0 5.5971 8.1245 1.5166 C 0 0 0 0 0 0 5.2124 6.7729 1.4231 C 0 0 0 0 0 0 5.9757 0.6319 0.7831 H 0 0 0 0 0 0 6.1515 2.3385 0.3821 H 0 0 0 0 0 0 5.6184 1.8581 1.9957 H 0 0 0 0 0 0 -0.4844 -0.9398 -1.0605 H 0 0 0 0 0 0 4.1529 -0.3564 0.0038 H 0 0 0 0 0 0 2.8229 2.6020 -2.4997 H 0 0 0 0 0 0 2.4268 4.1699 -4.3807 H 0 0 0 0 0 0 0.9693 6.1234 -4.0944 H 0 0 0 0 0 0 0.2328 4.9836 0.0045 H 0 0 0 0 0 0 0.3137 8.1765 -3.1353 H 0 0 0 0 0 0 -1.0868 7.2005 -3.6426 H 0 0 0 0 0 0 -1.2744 8.4671 -2.4356 H 0 0 0 0 0 0 3.6549 4.7489 -0.7382 H 0 0 0 0 0 0 3.3443 6.9607 -1.4401 H 0 0 0 0 0 0 4.0277 9.3323 -1.2663 H 0 0 0 0 0 0 5.4639 10.0875 0.6218 H 0 0 0 0 0 0 6.2228 8.4487 2.3354 H 0 0 0 0 0 0 5.5635 6.0818 2.1755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00955871 > 4_R_6_3_12_5 > 32.0494 > 6.55364e-05 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC00955871-567 $$$$ ZINC00955872 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.1710 -0.0748 0.8515 C 0 0 0 0 0 0 0.0768 1.4128 0.5421 C 0 0 0 0 0 0 -1.0818 2.1139 0.3971 C 0 0 0 0 0 0 -1.0671 3.6292 0.1336 C 0 0 1 0 0 0 -1.6071 4.1085 0.9517 H 0 0 0 0 0 0 0.2986 4.1351 0.1757 N 0 0 0 0 0 0 1.4174 3.4258 0.2991 C 0 0 0 0 0 0 2.5205 4.1518 0.2951 N 0 0 0 0 0 0 1.9641 5.3982 0.1691 C 0 0 0 0 0 0 0.6314 5.4443 0.1001 N 0 0 0 0 0 0 1.3110 2.0486 0.4237 N 0 0 0 0 0 0 -1.7297 3.9909 -1.1952 C 0 0 0 0 0 0 -1.1799 3.5378 -2.4137 C 0 0 0 0 0 0 -1.8257 3.8280 -3.6291 C 0 0 0 0 0 0 -3.0244 4.5666 -3.6354 C 0 0 0 0 0 0 -3.5880 5.0270 -2.4198 C 0 0 0 0 0 0 -2.9286 4.7345 -1.2097 C 0 0 0 0 0 0 -4.7596 5.7451 -2.3307 O 0 0 0 0 0 0 -5.4408 6.0698 -3.5333 C 0 0 0 0 0 0 -2.3695 1.4734 0.6448 C 0 0 0 0 0 0 -2.7574 1.1012 1.7509 O 0 0 0 0 0 0 -3.0760 1.3468 -0.4918 N 0 0 0 0 0 0 -4.3854 0.8355 -0.6787 C 0 0 0 0 0 0 -4.9693 -0.1364 0.1682 C 0 0 0 0 0 0 -6.2680 -0.6148 -0.0929 C 0 0 0 0 0 0 -6.9894 -0.1338 -1.2020 C 0 0 0 0 0 0 -6.4091 0.8251 -2.0538 C 0 0 0 0 0 0 -5.1104 1.3040 -1.7952 C 0 0 0 0 0 0 1.2036 -0.4232 0.8908 H 0 0 0 0 0 0 -0.2887 -0.2931 1.8170 H 0 0 0 0 0 0 -0.3480 -0.6587 0.0902 H 0 0 0 0 0 0 2.5602 6.2987 0.1301 H 0 0 0 0 0 0 2.1730 1.5394 0.5515 H 0 0 0 0 0 0 -0.2610 2.9676 -2.4192 H 0 0 0 0 0 0 -1.3999 3.4851 -4.5612 H 0 0 0 0 0 0 -3.4909 4.7695 -4.5871 H 0 0 0 0 0 0 -3.3628 5.0809 -0.2826 H 0 0 0 0 0 0 -4.8216 6.6832 -4.1892 H 0 0 0 0 0 0 -5.7563 5.1724 -4.0671 H 0 0 0 0 0 0 -6.3366 6.6432 -3.2952 H 0 0 0 0 0 0 -2.6625 1.7945 -1.2963 H 0 0 0 0 0 0 -4.4345 -0.5301 1.0203 H 0 0 0 0 0 0 -6.7091 -1.3531 0.5607 H 0 0 0 0 0 0 -7.9865 -0.5010 -1.3989 H 0 0 0 0 0 0 -6.9613 1.1957 -2.9050 H 0 0 0 0 0 0 -4.6813 2.0446 -2.4554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00955872 > 4_S_6_3_12_5 > 32.0506 > 5.16769e-05 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC00955872-568 $$$$ ZINC00956206 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 9.2309 0.0016 6.1580 C 0 0 0 0 0 0 8.1278 -0.8745 5.6002 C 0 0 0 0 0 0 8.4280 -2.1575 5.1016 C 0 0 0 0 0 0 7.3992 -2.9692 4.5895 C 0 0 0 0 0 0 6.0711 -2.5021 4.5714 C 0 0 0 0 0 0 5.7591 -1.2107 5.0561 C 0 0 0 0 0 0 6.7960 -0.4106 5.5816 C 0 0 0 0 0 0 4.5016 -0.7190 5.0938 N 0 0 0 0 0 0 3.3589 -1.1409 4.4075 C 0 0 0 0 0 0 2.1039 -1.1200 4.8593 C 0 0 0 0 0 0 1.2169 -1.5910 3.8234 C 0 0 0 0 0 0 -0.0042 -1.7502 3.8837 O 0 0 0 0 0 0 2.0099 -1.8399 2.7650 N 0 0 0 0 0 0 3.3078 -1.5863 3.0250 C 0 0 0 0 0 0 4.2422 -1.7074 2.2314 O 0 0 0 0 0 0 1.5266 -2.2894 1.5009 C 0 0 0 0 0 0 1.3929 -3.6871 1.3305 C 0 0 0 0 0 0 0.9337 -4.2229 0.1163 C 0 0 0 0 0 0 0.6031 -3.3637 -0.9429 C 0 0 0 0 0 0 0.7303 -1.9712 -0.7860 C 0 0 0 0 0 0 1.1903 -1.4001 0.4297 C 0 0 0 0 0 0 1.2972 0.1000 0.5384 C 0 0 0 0 0 0 1.5716 0.7064 1.5775 O 0 0 0 0 0 0 1.0608 0.7351 -0.6261 O 0 0 0 0 0 0 1.1334 2.1489 -0.6755 C 0 0 0 0 0 0 1.6105 -0.6132 6.4365 Cl 0 0 0 0 0 0 9.3155 -0.1391 7.2358 H 0 0 0 0 0 0 10.1916 -0.2429 5.7036 H 0 0 0 0 0 0 9.0273 1.0550 5.9629 H 0 0 0 0 0 0 9.4444 -2.5252 5.1107 H 0 0 0 0 0 0 7.6270 -3.9542 4.2092 H 0 0 0 0 0 0 5.3045 -3.1551 4.1845 H 0 0 0 0 0 0 6.5764 0.5745 5.9667 H 0 0 0 0 0 0 4.3504 -0.0151 5.8010 H 0 0 0 0 0 0 1.6449 -4.3613 2.1364 H 0 0 0 0 0 0 0.8360 -5.2922 -0.0017 H 0 0 0 0 0 0 0.2493 -3.7718 -1.8787 H 0 0 0 0 0 0 0.4601 -1.3484 -1.6262 H 0 0 0 0 0 0 2.1301 2.4962 -0.4003 H 0 0 0 0 0 0 0.9176 2.4972 -1.6853 H 0 0 0 0 0 0 0.4078 2.5990 0.0034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00956206 > 63.3434 > 0.000187259 > 1 > ZINC00956206-569 $$$$ ZINC00956236 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.6357 4.6268 -0.6684 C 0 0 0 0 0 0 1.9241 3.3160 -0.5214 C 0 0 0 0 0 0 0.5018 3.1951 -0.4834 C 0 0 0 0 0 0 0.0714 1.9047 -0.3326 C 0 0 0 0 0 0 1.4049 0.7956 -0.2332 S 0 0 0 0 0 0 2.5573 2.1001 -0.4008 C 0 0 0 0 0 0 4.0383 1.8193 -0.3724 C 0 0 1 0 0 0 4.5914 2.7233 -0.6278 H 0 0 0 0 0 0 4.5021 1.3946 1.0285 C 0 0 0 0 0 0 5.1096 0.1917 1.2405 C 0 0 0 0 0 0 5.3173 -0.6915 0.1833 N 0 0 0 0 0 0 5.0044 -0.3574 -1.1262 C 0 0 0 0 0 0 4.4186 0.8147 -1.3556 N 0 0 0 0 0 0 4.2427 0.9477 -2.6908 N 0 0 0 0 0 0 4.7320 -0.2052 -3.1526 C 0 0 0 0 0 0 5.2342 -1.0695 -2.2145 N 0 0 0 0 0 0 5.6536 -0.3064 2.5734 C 0 0 0 0 0 0 4.3291 2.3653 2.1039 C 0 0 0 0 0 0 4.8694 3.4702 2.1239 O 0 0 0 0 0 0 3.4627 1.9226 3.0325 N 0 0 0 0 0 0 3.0165 2.5551 4.2228 C 0 0 0 0 0 0 3.7372 3.5812 4.8805 C 0 0 0 0 0 0 3.2410 4.1462 6.0714 C 0 0 0 0 0 0 2.0280 3.6890 6.6197 C 0 0 0 0 0 0 1.3120 2.6618 5.9770 C 0 0 0 0 0 0 1.8069 2.0953 4.7863 C 0 0 0 0 0 0 3.2845 4.8221 0.1862 H 0 0 0 0 0 0 3.2540 4.6406 -1.5662 H 0 0 0 0 0 0 1.9354 5.4589 -0.7415 H 0 0 0 0 0 0 -0.1508 4.0526 -0.5670 H 0 0 0 0 0 0 -0.9434 1.5379 -0.2796 H 0 0 0 0 0 0 5.7854 -1.5747 0.3210 H 0 0 0 0 0 0 4.7359 -0.4301 -4.2094 H 0 0 0 0 0 0 4.8450 -0.4844 3.2829 H 0 0 0 0 0 0 6.2074 -1.2399 2.4656 H 0 0 0 0 0 0 6.3340 0.4275 3.0084 H 0 0 0 0 0 0 3.0242 1.0445 2.8064 H 0 0 0 0 0 0 4.6767 3.9463 4.4927 H 0 0 0 0 0 0 3.7956 4.9314 6.5642 H 0 0 0 0 0 0 1.6490 4.1249 7.5330 H 0 0 0 0 0 0 0.3816 2.3085 6.3972 H 0 0 0 0 0 0 1.2420 1.3099 4.3056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00956236 > 7_R_13_6_9_8 > 24.3504 > 9.96107e-05 > 1 > 7_R_13_6_9_8 > 7_R_13_6_9_8 > ZINC00956236-570 $$$$ ZINC00956237 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.6831 -3.7243 -1.1336 C 0 0 0 0 0 0 1.7695 -2.5466 -2.0551 C 0 0 0 0 0 0 2.0457 -2.6622 -3.4515 C 0 0 0 0 0 0 2.0674 -1.4578 -4.1010 C 0 0 0 0 0 0 1.7436 -0.1421 -3.0137 S 0 0 0 0 0 0 1.5850 -1.2405 -1.6622 C 0 0 0 0 0 0 1.2779 -0.7146 -0.2836 C 0 0 2 0 0 0 1.2789 -1.5345 0.4344 H 0 0 0 0 0 0 -0.1055 -0.0417 -0.2012 C 0 0 0 0 0 0 -0.2138 1.3060 0.0068 C 0 0 0 0 0 0 0.9248 2.0870 0.1945 N 0 0 0 0 0 0 2.1833 1.5237 0.3422 C 0 0 0 0 0 0 2.3106 0.2148 0.1488 N 0 0 0 0 0 0 3.5954 -0.1294 0.3972 N 0 0 0 0 0 0 4.1447 1.0489 0.7013 C 0 0 0 0 0 0 3.3011 2.1296 0.6993 N 0 0 0 0 0 0 -1.5078 2.1109 0.0520 C 0 0 0 0 0 0 -1.2762 -0.9208 -0.2746 C 0 0 0 0 0 0 -1.4692 -1.7490 -1.1612 O 0 0 0 0 0 0 -2.0938 -0.7571 0.7829 N 0 0 0 0 0 0 -3.3253 -1.3958 1.0931 C 0 0 0 0 0 0 -4.1534 -0.7657 2.0474 C 0 0 0 0 0 0 -5.3820 -1.3428 2.4226 C 0 0 0 0 0 0 -5.7917 -2.5619 1.8516 C 0 0 0 0 0 0 -4.9685 -3.2041 0.9080 C 0 0 0 0 0 0 -3.7394 -2.6285 0.5315 C 0 0 0 0 0 0 0.6921 -3.7971 -0.6846 H 0 0 0 0 0 0 1.8719 -4.6602 -1.6595 H 0 0 0 0 0 0 2.4134 -3.6483 -0.3279 H 0 0 0 0 0 0 2.2136 -3.6174 -3.9277 H 0 0 0 0 0 0 2.2463 -1.2617 -5.1478 H 0 0 0 0 0 0 0.8617 3.0842 0.3354 H 0 0 0 0 0 0 5.1932 1.1320 0.9491 H 0 0 0 0 0 0 -2.0424 1.9531 0.9887 H 0 0 0 0 0 0 -1.3203 3.1815 -0.0409 H 0 0 0 0 0 0 -2.1646 1.8292 -0.7730 H 0 0 0 0 0 0 -1.8185 -0.0124 1.4020 H 0 0 0 0 0 0 -3.8584 0.1708 2.4975 H 0 0 0 0 0 0 -6.0114 -0.8498 3.1493 H 0 0 0 0 0 0 -6.7344 -3.0059 2.1380 H 0 0 0 0 0 0 -5.2771 -4.1425 0.4706 H 0 0 0 0 0 0 -3.1305 -3.1572 -0.1863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00956237 > 7_S_13_6_9_8 > 28.6324 > 0.000105807 > 1 > 7_S_13_6_9_8 > 7_S_13_6_9_8 > ZINC00956237-571 $$$$ ZINC00956577 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.4682 -7.9915 5.1891 C 0 0 0 0 0 0 2.6590 -7.2634 4.5998 C 0 0 0 0 0 0 3.9039 -7.2950 5.2588 C 0 0 0 0 0 0 5.0090 -6.6218 4.7058 C 0 0 0 0 0 0 4.8755 -5.9136 3.4963 C 0 0 0 0 0 0 3.6269 -5.8687 2.8305 C 0 0 0 0 0 0 2.5267 -6.5562 3.3871 C 0 0 0 0 0 0 3.4140 -5.1936 1.5985 N 0 0 0 0 0 0 4.1431 -4.2238 1.0226 C 0 0 0 0 0 0 5.1531 -3.7126 1.4988 O 0 0 0 0 0 0 3.6206 -3.7102 -0.3149 C 0 0 0 0 0 0 2.8166 -2.4964 -0.1135 N 0 0 0 0 0 0 3.5121 -1.2753 0.0902 C 0 0 0 0 0 0 2.9516 -0.1038 0.2154 N 0 0 0 0 0 0 1.5763 -0.1448 0.1414 C 0 0 0 0 0 0 0.7838 -1.2453 -0.0386 C 0 0 0 0 0 0 1.4621 -2.5574 -0.1735 C 0 0 0 0 0 0 0.8363 -3.6117 -0.3116 O 0 0 0 0 0 0 -0.6115 -0.9617 -0.0681 C 0 0 0 0 0 0 -0.8782 0.3766 0.0934 C 0 0 0 0 0 0 0.6051 1.2956 0.2786 S 0 0 0 0 0 0 -2.1751 1.0547 0.1104 C 0 0 0 0 0 0 -3.2971 0.4539 -0.5045 C 0 0 0 0 0 0 -4.5556 1.0866 -0.4917 C 0 0 0 0 0 0 -4.7107 2.3328 0.1426 C 0 0 0 0 0 0 -3.6048 2.9415 0.7636 C 0 0 0 0 0 0 -2.3478 2.3056 0.7478 C 0 0 0 0 0 0 1.4024 -8.9994 4.7788 H 0 0 0 0 0 0 1.5543 -8.0673 6.2736 H 0 0 0 0 0 0 0.5398 -7.4661 4.9631 H 0 0 0 0 0 0 4.0184 -7.8360 6.1874 H 0 0 0 0 0 0 5.9647 -6.6490 5.2085 H 0 0 0 0 0 0 5.7475 -5.4189 3.0957 H 0 0 0 0 0 0 1.5683 -6.5394 2.8882 H 0 0 0 0 0 0 2.5581 -5.4291 1.1183 H 0 0 0 0 0 0 3.0747 -4.4990 -0.8357 H 0 0 0 0 0 0 4.4746 -3.4894 -0.9576 H 0 0 0 0 0 0 4.5973 -1.3883 0.1315 H 0 0 0 0 0 0 -1.3476 -1.7413 -0.1995 H 0 0 0 0 0 0 -3.1969 -0.4994 -1.0013 H 0 0 0 0 0 0 -5.4015 0.6149 -0.9702 H 0 0 0 0 0 0 -5.6753 2.8199 0.1539 H 0 0 0 0 0 0 -3.7187 3.8967 1.2551 H 0 0 0 0 0 0 -1.5169 2.7889 1.2395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00956577 > -15.4615 > 0.000115277 > 1 > ZINC00956577-572 $$$$ ZINC00956590 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.3436 1.4084 2.0983 C 0 0 0 0 0 0 -0.0147 2.0707 0.7760 C 0 0 0 0 0 0 -0.0145 1.3143 -0.4128 C 0 0 0 0 0 0 0.2916 1.9329 -1.6392 C 0 0 0 0 0 0 0.6031 3.3053 -1.6832 C 0 0 0 0 0 0 0.6179 4.0711 -0.4927 C 0 0 0 0 0 0 0.2993 3.4446 0.7314 C 0 0 0 0 0 0 0.9071 5.4612 -0.4520 N 0 0 0 0 0 0 1.5237 6.2321 -1.3627 C 0 0 0 0 0 0 1.9933 5.8446 -2.4291 O 0 0 0 0 0 0 1.6839 7.6975 -0.9769 C 0 0 0 0 0 0 2.9635 7.8886 -0.2797 N 0 0 0 0 0 0 4.1252 8.0216 -1.0788 C 0 0 0 0 0 0 5.3202 8.2735 -0.6252 N 0 0 0 0 0 0 5.3733 8.3889 0.7465 C 0 0 0 0 0 0 4.3470 8.2600 1.6474 C 0 0 0 0 0 0 2.9970 7.9729 1.0744 C 0 0 0 0 0 0 1.9893 7.8010 1.7646 O 0 0 0 0 0 0 4.7529 8.4313 3.0149 C 0 0 0 0 0 0 6.0971 8.7045 3.1154 C 0 0 0 0 0 0 6.8730 8.7408 1.5528 S 0 0 0 0 0 0 6.8864 8.9461 4.3598 C 0 0 0 0 0 0 3.8233 8.3262 4.1393 C 0 0 0 0 0 0 3.4338 9.4842 4.8434 C 0 0 0 0 0 0 2.5503 9.3864 5.9363 C 0 0 0 0 0 0 2.0558 8.1283 6.3316 C 0 0 0 0 0 0 2.4465 6.9684 5.6346 C 0 0 0 0 0 0 3.3305 7.0674 4.5423 C 0 0 0 0 0 0 0.5692 1.0574 2.5801 H 0 0 0 0 0 0 -0.8412 2.1074 2.7711 H 0 0 0 0 0 0 -1.0056 0.5541 1.9532 H 0 0 0 0 0 0 -0.2500 0.2598 -0.3908 H 0 0 0 0 0 0 0.2869 1.3547 -2.5516 H 0 0 0 0 0 0 0.8220 3.7485 -2.6431 H 0 0 0 0 0 0 0.3011 4.0160 1.6487 H 0 0 0 0 0 0 0.6755 5.9274 0.4139 H 0 0 0 0 0 0 1.6519 8.3027 -1.8846 H 0 0 0 0 0 0 0.8261 8.0298 -0.3890 H 0 0 0 0 0 0 3.9412 7.8985 -2.1481 H 0 0 0 0 0 0 6.6449 8.2053 5.1225 H 0 0 0 0 0 0 7.9576 8.8893 4.1660 H 0 0 0 0 0 0 6.6691 9.9329 4.7684 H 0 0 0 0 0 0 3.8136 10.4496 4.5419 H 0 0 0 0 0 0 2.2520 10.2768 6.4703 H 0 0 0 0 0 0 1.3770 8.0530 7.1688 H 0 0 0 0 0 0 2.0683 6.0027 5.9364 H 0 0 0 0 0 0 3.6289 6.1769 4.0087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00956590 > -11.1504 > 0.000103259 > 1 > ZINC00956590-573 $$$$ ZINC00957829 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.2508 -3.1864 3.7797 C 0 0 0 0 0 0 -0.7441 -3.9876 2.6133 C 0 0 0 0 0 0 -0.2338 -5.2620 2.7188 C 0 0 0 0 0 0 0.2640 -5.8925 1.1670 S 0 0 0 0 0 0 -0.2167 -4.4291 0.3620 C 0 0 0 0 0 0 -0.7286 -3.5257 1.2559 C 0 0 0 0 0 0 -1.1787 -2.2190 0.6956 C 0 0 0 0 0 0 -1.6067 -1.2993 1.3999 O 0 0 0 0 0 0 -1.0498 -2.1062 -0.6504 N 0 0 0 0 0 0 -0.4778 -3.1295 -1.4461 C 0 0 0 0 0 0 -0.0631 -4.2814 -0.9994 N 0 0 0 0 0 0 -1.5424 -0.9080 -1.3435 C 0 0 0 0 0 0 -0.3795 0.0424 -1.5981 C 0 0 0 0 0 0 0.2287 -0.0253 -2.6624 O 0 0 0 0 0 0 -0.0848 0.8681 -0.5822 N 0 0 0 0 0 0 0.9791 1.8043 -0.4672 C 0 0 0 0 0 0 1.5199 2.4574 -1.6008 C 0 0 0 0 0 0 2.5500 3.4040 -1.4585 C 0 0 0 0 0 0 3.0472 3.7179 -0.1819 C 0 0 0 0 0 0 2.5142 3.0858 0.9587 C 0 0 0 0 0 0 1.4755 2.1254 0.8253 C 0 0 0 0 0 0 0.9681 1.5046 1.9949 C 0 0 0 0 0 0 1.4795 1.8373 3.2640 C 0 0 0 0 0 0 2.5047 2.7924 3.3841 C 0 0 0 0 0 0 3.0216 3.4146 2.2331 C 0 0 0 0 0 0 -0.0764 -6.0944 3.9490 C 0 0 0 0 0 0 -2.2910 -2.8952 3.6328 H 0 0 0 0 0 0 -1.1995 -3.7372 4.7182 H 0 0 0 0 0 0 -0.6702 -2.2726 3.9080 H 0 0 0 0 0 0 -0.4091 -2.8768 -2.5061 H 0 0 0 0 0 0 -2.3328 -0.3963 -0.7911 H 0 0 0 0 0 0 -1.9942 -1.1768 -2.3001 H 0 0 0 0 0 0 -0.6252 0.7257 0.2590 H 0 0 0 0 0 0 1.1495 2.2494 -2.5939 H 0 0 0 0 0 0 2.9562 3.8921 -2.3324 H 0 0 0 0 0 0 3.8381 4.4473 -0.0836 H 0 0 0 0 0 0 0.1881 0.7601 1.9472 H 0 0 0 0 0 0 1.0850 1.3555 4.1470 H 0 0 0 0 0 0 2.8971 3.0462 4.3583 H 0 0 0 0 0 0 3.8111 4.1451 2.3337 H 0 0 0 0 0 0 0.3694 -7.0619 3.7165 H 0 0 0 0 0 0 0.5680 -5.5970 4.6739 H 0 0 0 0 0 0 -1.0424 -6.2775 4.4196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00957829 > -14.0904 > 0.000120357 > 1 > ZINC00957829-574 $$$$ ZINC00957885 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 8.5908 -5.6299 0.3867 C 0 0 0 0 0 0 7.9837 -4.2437 0.3247 C 0 0 0 0 0 0 8.5178 -3.2754 -0.5481 C 0 0 0 0 0 0 7.9569 -1.9851 -0.6026 C 0 0 0 0 0 0 6.8503 -1.6471 0.2111 C 0 0 0 0 0 0 6.3298 -2.6211 1.0952 C 0 0 0 0 0 0 6.8911 -3.9113 1.1496 C 0 0 0 0 0 0 6.2874 -0.3369 0.1507 N 0 0 0 0 0 0 4.8782 -0.1010 0.2226 C 0 0 0 0 0 0 3.7485 -0.9466 0.2250 C 0 0 0 0 0 0 2.4542 -0.3731 0.2873 C 0 0 0 0 0 0 2.2632 1.0401 0.3394 C 0 0 0 0 0 0 3.3903 1.9002 0.2982 C 0 0 0 0 0 0 4.6331 1.2634 0.2396 C 0 0 0 0 0 0 5.8660 1.8772 0.1749 C 0 0 0 0 0 0 5.9127 3.2837 0.1777 C 0 0 0 0 0 0 4.6907 3.9987 0.2476 C 0 0 0 0 0 0 3.4453 3.3171 0.3073 C 0 0 0 0 0 0 6.9440 0.8519 0.1114 C 0 0 0 0 0 0 8.1508 1.0864 0.0308 O 0 0 0 0 0 0 0.9769 1.6440 0.3758 N 0 0 0 0 0 0 -0.1977 1.1302 0.7795 C 0 0 0 0 0 0 -0.3329 0.0065 1.2594 O 0 0 0 0 0 0 -1.3702 2.0301 0.6974 C 0 0 0 0 0 0 -2.6016 1.9225 1.2913 C 0 0 0 0 0 0 -3.4858 2.9909 0.9551 C 0 0 0 0 0 0 -2.9207 3.9001 0.0987 C 0 0 0 0 0 0 -1.2865 3.4568 -0.3177 S 0 0 0 0 0 0 9.3883 -5.6578 1.1294 H 0 0 0 0 0 0 7.8404 -6.3725 0.6594 H 0 0 0 0 0 0 9.0098 -5.9150 -0.5788 H 0 0 0 0 0 0 9.3623 -3.5153 -1.1781 H 0 0 0 0 0 0 8.3840 -1.2571 -1.2782 H 0 0 0 0 0 0 5.5084 -2.3831 1.7552 H 0 0 0 0 0 0 6.4828 -4.6416 1.8334 H 0 0 0 0 0 0 3.8538 -2.0198 0.1666 H 0 0 0 0 0 0 1.6082 -1.0443 0.2792 H 0 0 0 0 0 0 6.8624 3.7980 0.1302 H 0 0 0 0 0 0 4.7084 5.0792 0.2553 H 0 0 0 0 0 0 2.5364 3.8966 0.3616 H 0 0 0 0 0 0 0.9419 2.6117 0.1019 H 0 0 0 0 0 0 -2.8852 1.1135 1.9497 H 0 0 0 0 0 0 -4.4918 3.0491 1.3466 H 0 0 0 0 0 0 -3.3633 4.7947 -0.3172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 M END > ZINC00957885 > 87.883 > 9.00594e-05 > 1 > ZINC00957885-575 $$$$ ZINC00959030 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -5.9046 3.4307 -0.5079 C 0 0 0 0 0 0 -6.0011 1.9329 -0.2467 C 0 0 0 0 0 0 -4.9465 1.0800 -0.1011 C 0 0 0 0 0 0 -5.1614 -0.4278 0.1020 C 0 0 2 0 0 0 -4.7179 -0.9257 -0.7602 H 0 0 0 0 0 0 -6.5835 -0.7460 0.0677 N 0 0 0 0 0 0 -7.5964 0.1043 -0.0745 C 0 0 0 0 0 0 -8.7869 -0.4668 -0.0757 N 0 0 0 0 0 0 -8.4042 -1.7750 0.0687 C 0 0 0 0 0 0 -7.0907 -1.9977 0.1553 N 0 0 0 0 0 0 -7.3087 1.4552 -0.1996 N 0 0 0 0 0 0 -4.5249 -0.9335 1.4007 C 0 0 0 0 0 0 -5.0462 -0.4937 2.6384 C 0 0 0 0 0 0 -4.4674 -0.9137 3.8472 C 0 0 0 0 0 0 -3.3616 -1.7795 3.8297 C 0 0 0 0 0 0 -2.8324 -2.2213 2.6025 C 0 0 0 0 0 0 -3.4037 -1.7995 1.3749 C 0 0 0 0 0 0 -2.9190 -2.1881 0.1452 O 0 0 0 0 0 0 -1.6701 -2.8608 0.0894 C 0 0 0 0 0 0 -5.1744 -0.2984 5.5016 Br 0 0 0 0 0 0 -3.5654 1.5433 -0.1948 C 0 0 0 0 0 0 -2.7763 1.1778 -1.0634 O 0 0 0 0 0 0 -3.2557 2.3768 0.8154 N 0 0 0 0 0 0 -2.0263 3.0245 1.1097 C 0 0 0 0 0 0 -1.0002 3.2330 0.1564 C 0 0 0 0 0 0 0.1842 3.9017 0.5223 C 0 0 0 0 0 0 0.3532 4.3737 1.8374 C 0 0 0 0 0 0 -0.6668 4.1794 2.7873 C 0 0 0 0 0 0 -1.8519 3.5114 2.4233 C 0 0 0 0 0 0 -5.2582 3.6299 -1.3644 H 0 0 0 0 0 0 -6.8783 3.8708 -0.7270 H 0 0 0 0 0 0 -5.4954 3.9538 0.3570 H 0 0 0 0 0 0 -9.1158 -2.5871 0.1101 H 0 0 0 0 0 0 -8.0975 2.0706 -0.3340 H 0 0 0 0 0 0 -5.8980 0.1696 2.6656 H 0 0 0 0 0 0 -2.9185 -2.1034 4.7596 H 0 0 0 0 0 0 -1.9836 -2.8867 2.6306 H 0 0 0 0 0 0 -1.7293 -3.8484 0.5482 H 0 0 0 0 0 0 -1.3847 -2.9992 -0.9534 H 0 0 0 0 0 0 -0.8817 -2.2815 0.5720 H 0 0 0 0 0 0 -3.9944 2.5132 1.4856 H 0 0 0 0 0 0 -1.1007 2.8949 -0.8643 H 0 0 0 0 0 0 0.9629 4.0531 -0.2111 H 0 0 0 0 0 0 1.2631 4.8859 2.1155 H 0 0 0 0 0 0 -0.5398 4.5428 3.7968 H 0 0 0 0 0 0 -2.6218 3.3707 3.1680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00959030 > 4_R_6_3_12_5 > 25.834 > 8.78658e-05 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC00959030-576 $$$$ ZINC00959031 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.5868 6.6647 -0.6053 C 0 0 0 0 0 0 4.7841 5.7246 -0.5391 C 0 0 0 0 0 0 4.7522 4.3976 -0.2109 C 0 0 0 0 0 0 6.0603 3.5721 -0.2098 C 0 0 1 0 0 0 5.9852 2.8864 -1.0523 H 0 0 0 0 0 0 7.2094 4.4102 -0.5226 N 0 0 0 0 0 0 7.1996 5.6975 -0.8495 C 0 0 0 0 0 0 8.3907 6.1951 -1.1276 N 0 0 0 0 0 0 9.1482 5.0671 -0.9507 C 0 0 0 0 0 0 8.4835 3.9609 -0.6075 N 0 0 0 0 0 0 5.9820 6.3548 -0.8710 N 0 0 0 0 0 0 6.2969 2.7819 1.0816 C 0 0 0 0 0 0 6.5701 3.4868 2.2751 C 0 0 0 0 0 0 6.7905 2.7960 3.4780 C 0 0 0 0 0 0 6.7320 1.3928 3.4983 C 0 0 0 0 0 0 6.4502 0.6808 2.3172 C 0 0 0 0 0 0 6.2272 1.3659 1.0954 C 0 0 0 0 0 0 5.9210 0.7250 -0.0881 O 0 0 0 0 0 0 5.8373 -0.6937 -0.0857 C 0 0 0 0 0 0 7.1663 3.7583 5.0744 Br 0 0 0 0 0 0 3.4878 3.7442 0.1710 C 0 0 0 0 0 0 2.5678 4.2977 0.7715 O 0 0 0 0 0 0 3.4362 2.4527 -0.2118 N 0 0 0 0 0 0 2.4130 1.4850 -0.0201 C 0 0 0 0 0 0 1.3996 1.5882 0.9639 C 0 0 0 0 0 0 0.4395 0.5674 1.1050 C 0 0 0 0 0 0 0.4847 -0.5673 0.2737 C 0 0 0 0 0 0 1.4955 -0.6827 -0.6984 C 0 0 0 0 0 0 2.4560 0.3372 -0.8407 C 0 0 0 0 0 0 3.1693 6.8215 0.3905 H 0 0 0 0 0 0 3.8491 7.6432 -1.0088 H 0 0 0 0 0 0 2.8029 6.2479 -1.2392 H 0 0 0 0 0 0 10.2194 5.0586 -1.0923 H 0 0 0 0 0 0 6.0020 7.3352 -1.1100 H 0 0 0 0 0 0 6.6157 4.5662 2.2717 H 0 0 0 0 0 0 6.9000 0.8637 4.4246 H 0 0 0 0 0 0 6.4068 -0.3952 2.3816 H 0 0 0 0 0 0 5.5959 -1.0414 -1.0900 H 0 0 0 0 0 0 6.7859 -1.1500 0.2007 H 0 0 0 0 0 0 5.0483 -1.0446 0.5812 H 0 0 0 0 0 0 4.2495 2.1117 -0.6995 H 0 0 0 0 0 0 1.3420 2.4356 1.6304 H 0 0 0 0 0 0 -0.3314 0.6574 1.8565 H 0 0 0 0 0 0 -0.2542 -1.3481 0.3841 H 0 0 0 0 0 0 1.5331 -1.5538 -1.3363 H 0 0 0 0 0 0 3.2249 0.2310 -1.5920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00959031 > 4_S_6_3_12_5 > 27.6959 > 5.9777e-05 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC00959031-577 $$$$ ZINC00970538 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.6824 5.7910 -1.3764 C 0 0 0 0 0 0 -5.4358 4.9517 -1.1870 C 0 0 0 0 0 0 -5.3702 4.0079 -0.1431 C 0 0 0 0 0 0 -4.2151 3.2222 0.0327 C 0 0 0 0 0 0 -3.1121 3.3670 -0.8431 C 0 0 0 0 0 0 -3.1820 4.3206 -1.8813 C 0 0 0 0 0 0 -4.3377 5.1056 -2.0560 C 0 0 0 0 0 0 -1.9056 2.6267 -0.7202 N 0 0 0 0 0 0 -1.6585 1.4955 -0.0399 C 0 0 0 0 0 0 -2.5194 0.8141 0.5195 O 0 0 0 0 0 0 -0.2336 1.0404 -0.1289 C 0 0 0 0 0 0 0.8977 1.9163 -0.2170 C 0 0 0 0 0 0 2.0754 1.2704 -0.2804 C 0 0 0 0 0 0 1.9085 -0.4475 -0.2136 S 0 0 0 0 0 0 0.1494 -0.2958 -0.0934 C 0 0 0 0 0 0 -0.6998 -1.3518 0.0432 N 0 0 0 0 0 0 -0.4774 -2.6659 -0.1376 C 0 0 0 0 0 0 0.6100 -3.1629 -0.4242 O 0 0 0 0 0 0 -1.6577 -3.5600 0.1064 C 0 0 0 0 0 0 -1.4694 -4.8581 0.6203 C 0 0 0 0 0 0 -2.5910 -5.6855 0.8154 C 0 0 0 0 0 0 -3.8597 -5.1880 0.4750 C 0 0 0 0 0 0 -4.0530 -3.9566 -0.0338 N 0 0 0 0 0 0 -2.9736 -3.1691 -0.2193 C 0 0 0 0 0 0 3.2706 2.1296 -0.3521 C 0 0 0 0 0 0 2.6650 3.5407 -0.1451 C 0 0 0 0 0 0 1.1184 3.3938 -0.2339 C 0 0 0 0 0 0 -6.4411 6.7536 -1.8282 H 0 0 0 0 0 0 -7.3886 5.2735 -2.0262 H 0 0 0 0 0 0 -7.1717 5.9821 -0.4208 H 0 0 0 0 0 0 -6.2054 3.8805 0.5306 H 0 0 0 0 0 0 -4.1995 2.5188 0.8519 H 0 0 0 0 0 0 -2.3536 4.4556 -2.5611 H 0 0 0 0 0 0 -4.3780 5.8249 -2.8613 H 0 0 0 0 0 0 -1.1162 2.9754 -1.2375 H 0 0 0 0 0 0 -1.6410 -1.0889 0.3072 H 0 0 0 0 0 0 -0.4796 -5.2162 0.8664 H 0 0 0 0 0 0 -2.4808 -6.6833 1.2133 H 0 0 0 0 0 0 -4.7418 -5.7963 0.6107 H 0 0 0 0 0 0 -3.1767 -2.1948 -0.6403 H 0 0 0 0 0 0 3.9987 1.8740 0.4187 H 0 0 0 0 0 0 3.7482 2.0361 -1.3280 H 0 0 0 0 0 0 2.9256 3.8857 0.8565 H 0 0 0 0 0 0 3.0609 4.2745 -0.8479 H 0 0 0 0 0 0 0.6214 3.8927 0.5993 H 0 0 0 0 0 0 0.7497 3.8332 -1.1611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00970538 > 9.19672 > 0.000145702 > 1 > ZINC00970538-578 $$$$ ZINC00973910 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.2885 0.3414 1.1260 C 0 0 0 0 0 0 -0.9672 1.4407 1.8927 C 0 0 0 0 0 0 -0.6758 2.8644 1.6146 C 0 0 0 0 0 0 0.2292 3.2626 0.6031 C 0 0 0 0 0 0 0.4812 4.6293 0.3721 C 0 0 0 0 0 0 -0.1674 5.6078 1.1485 C 0 0 0 0 0 0 -1.0697 5.2197 2.1573 C 0 0 0 0 0 0 -1.3275 3.8508 2.3934 C 0 0 0 0 0 0 -2.2891 3.4230 3.4687 C 0 0 0 0 0 0 -2.8193 4.2536 4.2083 O 0 0 0 0 0 0 -2.4988 2.0822 3.5537 N 0 0 0 0 0 0 -1.8181 1.1226 2.8139 N 0 0 0 0 0 0 -3.4351 1.5389 4.5460 C 0 0 0 0 0 0 -4.7201 0.9996 3.9043 C 0 0 0 0 0 0 -5.2140 1.5731 2.9346 O 0 0 0 0 0 0 -5.2547 -0.0848 4.4872 N 0 0 0 0 0 0 -6.4154 -0.8440 4.1614 C 0 0 0 0 0 0 -7.2915 -0.5362 3.0937 C 0 0 0 0 0 0 -8.4127 -1.3469 2.8502 C 0 0 0 0 0 0 -8.6723 -2.4643 3.6608 C 0 0 0 0 0 0 -7.8011 -2.7769 4.7301 C 0 0 0 0 0 0 -6.6632 -1.9659 4.9882 C 0 0 0 0 0 0 -5.8042 -2.2341 6.0056 N 0 0 0 0 0 0 -6.0378 -3.3001 6.7927 C 0 0 0 0 0 0 -7.1345 -4.1559 6.6127 C 0 0 0 0 0 0 -8.0329 -3.8915 5.5639 C 0 0 0 0 0 0 -10.2105 -3.5247 3.2772 Br 0 0 0 0 0 0 -0.6191 -0.6422 1.4621 H 0 0 0 0 0 0 0.7926 0.3892 1.2555 H 0 0 0 0 0 0 -0.5122 0.4175 0.0619 H 0 0 0 0 0 0 0.7379 2.5301 -0.0055 H 0 0 0 0 0 0 1.1726 4.9278 -0.4027 H 0 0 0 0 0 0 0.0247 6.6564 0.9712 H 0 0 0 0 0 0 -1.5684 5.9730 2.7516 H 0 0 0 0 0 0 -2.9321 0.7379 5.0888 H 0 0 0 0 0 0 -3.7212 2.2710 5.3025 H 0 0 0 0 0 0 -4.7648 -0.4713 5.2856 H 0 0 0 0 0 0 -7.1307 0.3124 2.4464 H 0 0 0 0 0 0 -9.0806 -1.1096 2.0336 H 0 0 0 0 0 0 -5.3290 -3.4755 7.5894 H 0 0 0 0 0 0 -7.2825 -5.0015 7.2706 H 0 0 0 0 0 0 -8.8827 -4.5404 5.4117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00973910 > -12.0286 > 0.000137472 > 1 > ZINC00973910-579 $$$$ ZINC00974721 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 7.2693 3.8460 -0.2810 C 0 0 0 0 0 0 5.9373 3.3645 -0.3129 O 0 0 0 0 0 0 4.9553 4.1131 0.2222 C 0 0 0 0 0 0 5.1500 5.2093 0.7500 O 0 0 0 0 0 0 3.6094 3.4777 0.1117 C 0 0 0 0 0 0 2.4815 4.1565 0.6251 C 0 0 0 0 0 0 1.1970 3.5850 0.5354 C 0 0 0 0 0 0 1.0159 2.3181 -0.0588 C 0 0 0 0 0 0 2.1394 1.6424 -0.5893 C 0 0 0 0 0 0 3.4243 2.2148 -0.5005 C 0 0 0 0 0 0 -0.3634 1.7306 -0.1555 C 0 0 0 0 0 0 -1.3447 2.4602 -0.2823 O 0 0 0 0 0 0 -0.4115 0.3989 -0.0141 N 0 0 0 0 0 0 -1.5365 -0.4485 -0.0819 C 0 0 0 0 0 0 -1.3123 -1.7549 0.0901 N 0 0 0 0 0 0 -2.5253 -2.4328 -0.0122 C 0 0 0 0 0 0 -2.8024 -3.8755 0.1045 C 0 0 0 0 0 0 -1.7573 -4.8025 0.3581 C 0 0 0 0 0 0 -1.9773 -6.1881 0.4769 C 0 0 0 0 0 0 -3.2756 -6.7037 0.3435 C 0 0 0 0 0 0 -4.3414 -5.8250 0.0923 C 0 0 0 0 0 0 -4.1056 -4.4389 -0.0243 C 0 0 0 0 0 0 -5.1909 -3.5808 -0.2760 C 0 0 0 0 0 0 -4.9848 -2.1965 -0.3967 C 0 0 0 0 0 0 -3.6934 -1.6505 -0.2678 C 0 0 0 0 0 0 -3.2176 0.0437 -0.3834 S 0 0 0 0 0 0 7.3534 4.7917 -0.8182 H 0 0 0 0 0 0 7.6026 3.9988 0.7464 H 0 0 0 0 0 0 7.9369 3.1253 -0.7527 H 0 0 0 0 0 0 2.5967 5.1267 1.0889 H 0 0 0 0 0 0 0.3439 4.1229 0.9265 H 0 0 0 0 0 0 2.0285 0.6870 -1.0819 H 0 0 0 0 0 0 4.2639 1.6748 -0.9146 H 0 0 0 0 0 0 0.4664 -0.0597 0.1581 H 0 0 0 0 0 0 -0.7499 -4.4271 0.4647 H 0 0 0 0 0 0 -1.1476 -6.8526 0.6707 H 0 0 0 0 0 0 -3.4534 -7.7656 0.4334 H 0 0 0 0 0 0 -5.3417 -6.2202 -0.0106 H 0 0 0 0 0 0 -6.1902 -3.9791 -0.3783 H 0 0 0 0 0 0 -5.8235 -1.5437 -0.5900 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 26 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 M END > ZINC00974721 > 11.9385 > 7.48113e-05 > 1 > ZINC00974721-580 $$$$ ZINC00975418 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.7667 -1.4170 2.4040 C 0 0 0 0 0 0 -3.1711 -0.0927 1.7559 C 0 0 0 0 0 0 -2.0188 0.5027 1.1755 O 0 0 0 0 0 0 -2.1863 1.6586 0.4369 C 0 0 0 0 0 0 -3.4036 2.3820 0.3697 C 0 0 0 0 0 0 -3.4952 3.5573 -0.3989 C 0 0 0 0 0 0 -2.3733 4.0259 -1.1045 C 0 0 0 0 0 0 -1.1589 3.3187 -1.0445 C 0 0 0 0 0 0 -1.0630 2.1308 -0.2796 C 0 0 0 0 0 0 0.1203 1.3576 -0.1507 N 0 0 0 0 0 0 1.3005 1.4671 -0.7814 C 0 0 0 0 0 0 1.5250 2.2093 -1.7350 O 0 0 0 0 0 0 2.3634 0.5253 -0.3125 C 0 0 0 0 0 0 3.3268 -0.0541 -1.0853 C 0 0 0 0 0 0 4.1358 -0.7943 -0.2806 O 0 0 0 0 0 0 3.7026 -0.6641 1.0487 N 0 0 0 0 0 0 2.6468 0.1373 1.0261 C 0 0 0 0 0 0 1.9929 0.5257 2.2759 C 0 0 0 0 0 0 2.2132 1.8241 2.7827 C 0 0 0 0 0 0 1.5908 2.2413 3.9753 C 0 0 0 0 0 0 0.7426 1.3582 4.6696 C 0 0 0 0 0 0 0.5162 0.0621 4.1678 C 0 0 0 0 0 0 1.1339 -0.3569 2.9725 C 0 0 0 0 0 0 0.7937 -1.9402 2.3687 Cl 0 0 0 0 0 0 3.6491 -0.0391 -2.5414 C 0 0 0 0 0 0 -2.3206 -2.0908 1.6720 H 0 0 0 0 0 0 -2.0402 -1.2575 3.1996 H 0 0 0 0 0 0 -3.6312 -1.9194 2.8381 H 0 0 0 0 0 0 -3.6001 0.5673 2.5114 H 0 0 0 0 0 0 -3.9289 -0.2790 0.9930 H 0 0 0 0 0 0 -4.2844 2.0592 0.9024 H 0 0 0 0 0 0 -4.4271 4.1022 -0.4445 H 0 0 0 0 0 0 -2.4405 4.9301 -1.6922 H 0 0 0 0 0 0 -0.3164 3.7124 -1.5921 H 0 0 0 0 0 0 0.0278 0.6053 0.5149 H 0 0 0 0 0 0 2.8668 2.5007 2.2505 H 0 0 0 0 0 0 1.7663 3.2372 4.3573 H 0 0 0 0 0 0 0.2649 1.6745 5.5859 H 0 0 0 0 0 0 -0.1376 -0.6143 4.6985 H 0 0 0 0 0 0 3.9539 0.9591 -2.8555 H 0 0 0 0 0 0 4.4600 -0.7303 -2.7709 H 0 0 0 0 0 0 2.7794 -0.3271 -3.1315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00975418 > 4.15059 > 8.58164e-05 > 1 > ZINC00975418-581 $$$$ ZINC00983415 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.4070 -1.9546 1.6661 C 0 0 0 0 0 0 4.5616 -2.9731 0.9191 C 0 0 0 0 0 0 4.8399 -4.3464 1.0857 C 0 0 0 0 0 0 4.0765 -5.3156 0.4102 C 0 0 0 0 0 0 3.0318 -4.9155 -0.4413 C 0 0 0 0 0 0 2.7474 -3.5483 -0.6145 C 0 0 0 0 0 0 3.5016 -2.5645 0.0710 C 0 0 0 0 0 0 3.2707 -1.1701 -0.0862 N 0 0 0 0 0 0 2.1704 -0.5284 -0.5147 C 0 0 0 0 0 0 1.0931 -1.0707 -0.7672 O 0 0 0 0 0 0 2.2984 0.9747 -0.5626 C 0 0 0 0 0 0 3.5117 1.5390 -1.0247 C 0 0 0 0 0 0 3.6799 2.9316 -1.0990 C 0 0 0 0 0 0 2.6303 3.7845 -0.7248 C 0 0 0 0 0 0 1.4101 3.2449 -0.2812 C 0 0 0 0 0 0 1.2261 1.8418 -0.1896 C 0 0 0 0 0 0 -0.0130 1.2763 0.2334 N 0 0 0 0 0 0 -1.0546 1.8185 0.8826 C 0 0 0 0 0 0 -1.0871 2.9618 1.3360 O 0 0 0 0 0 0 -2.1864 0.8618 1.1287 C 0 0 0 0 0 0 -2.4256 -0.2400 0.2768 C 0 0 0 0 0 0 -3.5074 -1.0882 0.5638 C 0 0 0 0 0 0 -4.3334 -0.9022 1.6096 N 0 0 0 0 0 0 -4.1131 0.1545 2.4135 C 0 0 0 0 0 0 -3.0599 1.0595 2.2154 C 0 0 0 0 0 0 5.1735 3.5877 -1.6557 Cl 0 0 0 0 0 0 4.7787 -1.3211 2.2931 H 0 0 0 0 0 0 6.1349 -2.4426 2.3151 H 0 0 0 0 0 0 5.9559 -1.3247 0.9658 H 0 0 0 0 0 0 5.6422 -4.6673 1.7345 H 0 0 0 0 0 0 4.2942 -6.3658 0.5427 H 0 0 0 0 0 0 2.4476 -5.6575 -0.9662 H 0 0 0 0 0 0 1.9475 -3.2792 -1.2880 H 0 0 0 0 0 0 4.0216 -0.5718 0.2145 H 0 0 0 0 0 0 4.3281 0.9078 -1.3446 H 0 0 0 0 0 0 2.7559 4.8556 -0.7881 H 0 0 0 0 0 0 0.6220 3.9375 -0.0262 H 0 0 0 0 0 0 -0.1291 0.2896 0.0289 H 0 0 0 0 0 0 -1.8138 -0.4451 -0.5901 H 0 0 0 0 0 0 -3.7174 -1.9391 -0.0673 H 0 0 0 0 0 0 -4.7971 0.2815 3.2397 H 0 0 0 0 0 0 -2.9244 1.8975 2.8848 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00983415 > -32.3632 > 0.000108102 > 1 > ZINC00983415-582 $$$$ ZINC00988099 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 1.4522 2.6483 4.1740 C 0 0 0 0 0 0 1.5390 1.9231 2.9553 O 0 0 0 0 0 0 0.5729 2.1447 1.9926 C 0 0 0 0 0 0 -0.4923 3.0677 2.1406 C 0 0 0 0 0 0 -1.4364 3.2381 1.1118 C 0 0 0 0 0 0 -1.3290 2.4923 -0.0742 C 0 0 0 0 0 0 -0.2767 1.5726 -0.2344 C 0 0 0 0 0 0 0.6759 1.3948 0.7986 C 0 0 0 0 0 0 1.7705 0.4937 0.7320 N 0 0 0 0 0 0 2.1315 -0.3763 -0.2228 C 0 0 0 0 0 0 1.5427 -0.5517 -1.2866 O 0 0 0 0 0 0 3.3726 -1.1498 0.1072 C 0 0 0 0 0 0 4.5613 -0.4406 0.4175 C 0 0 0 0 0 0 5.7697 -1.1169 0.6986 C 0 0 0 0 0 0 5.8167 -2.5245 0.6714 C 0 0 0 0 0 0 4.6357 -3.2224 0.3668 C 0 0 0 0 0 0 3.4217 -2.5693 0.0929 C 0 0 0 0 0 0 2.4078 -3.6150 -0.1416 C 0 0 0 0 0 0 1.0244 -3.5535 -0.4145 C 0 0 0 0 0 0 0.3034 -4.7563 -0.5862 C 0 0 0 0 0 0 0.9496 -6.0091 -0.4804 C 0 0 0 0 0 0 2.3297 -6.0743 -0.1958 C 0 0 0 0 0 0 3.0308 -4.8666 -0.0296 C 0 0 0 0 0 0 4.4563 -4.6844 0.2891 C 0 0 0 0 0 0 5.3068 -5.5568 0.4651 O 0 0 0 0 0 0 -2.8595 4.4815 1.3275 Br 0 0 0 0 0 0 1.5316 3.7232 4.0056 H 0 0 0 0 0 0 0.5223 2.4323 4.7020 H 0 0 0 0 0 0 2.2754 2.3565 4.8261 H 0 0 0 0 0 0 -0.6113 3.6610 3.0334 H 0 0 0 0 0 0 -2.0550 2.6267 -0.8627 H 0 0 0 0 0 0 -0.2267 1.0203 -1.1600 H 0 0 0 0 0 0 2.3568 0.4999 1.5535 H 0 0 0 0 0 0 4.5572 0.6406 0.4197 H 0 0 0 0 0 0 6.6643 -0.5537 0.9241 H 0 0 0 0 0 0 6.7332 -3.0595 0.8775 H 0 0 0 0 0 0 0.5008 -2.6146 -0.4954 H 0 0 0 0 0 0 -0.7547 -4.7164 -0.8013 H 0 0 0 0 0 0 0.3839 -6.9201 -0.6147 H 0 0 0 0 0 0 2.8394 -7.0231 -0.1043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC00988099 > 40.4949 > 0.000122372 > 1 > ZINC00988099-583 $$$$ ZINC00989986 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 16.9643 2.4384 0.4213 C 0 0 0 0 0 0 15.4471 2.6310 0.3951 C 0 0 0 0 0 0 14.8331 1.3562 0.5162 O 0 0 0 0 0 0 13.4574 1.2891 0.5161 C 0 0 0 0 0 0 12.8827 0.0095 0.6382 C 0 0 0 0 0 0 11.4842 -0.1574 0.6477 C 0 0 0 0 0 0 10.6265 0.9606 0.5345 C 0 0 0 0 0 0 11.2022 2.2463 0.4119 C 0 0 0 0 0 0 12.6016 2.4120 0.4025 C 0 0 0 0 0 0 9.2119 0.7954 0.5437 N 0 0 0 0 0 0 8.6178 -0.4427 0.6606 N 0 0 0 0 0 0 7.3319 -0.1135 0.6232 C 0 0 0 0 0 0 6.2301 -0.9789 0.6985 C 0 0 0 0 0 0 4.9362 -0.4136 0.6371 C 0 0 0 0 0 0 4.7594 0.9950 0.5092 C 0 0 0 0 0 0 5.8984 1.8342 0.4268 C 0 0 0 0 0 0 7.1716 1.2445 0.4908 C 0 0 0 0 0 0 8.3462 1.8633 0.4357 N 0 0 0 0 0 0 3.4870 1.6276 0.4288 N 0 0 0 0 0 0 2.2658 1.1486 0.7283 C 0 0 0 0 0 0 2.0328 0.0139 1.1376 O 0 0 0 0 0 0 1.1579 2.1406 0.5262 C 0 0 0 0 0 0 1.2732 3.4470 1.0589 C 0 0 0 0 0 0 0.2325 4.3819 0.8928 C 0 0 0 0 0 0 -0.9348 4.0171 0.1965 C 0 0 0 0 0 0 -1.0601 2.7175 -0.3302 C 0 0 0 0 0 0 -0.0224 1.7790 -0.1666 C 0 0 0 0 0 0 -0.1683 0.5458 -0.7074 F 0 0 0 0 0 0 17.4815 3.3935 0.3308 H 0 0 0 0 0 0 17.2816 1.9713 1.3538 H 0 0 0 0 0 0 17.2902 1.8005 -0.4005 H 0 0 0 0 0 0 15.1542 3.1077 -0.5417 H 0 0 0 0 0 0 15.1455 3.2792 1.2194 H 0 0 0 0 0 0 13.5248 -0.8549 0.7256 H 0 0 0 0 0 0 11.0750 -1.1525 0.7428 H 0 0 0 0 0 0 10.5710 3.1182 0.3239 H 0 0 0 0 0 0 12.9922 3.4133 0.3068 H 0 0 0 0 0 0 6.3683 -2.0453 0.7970 H 0 0 0 0 0 0 4.0945 -1.0883 0.6825 H 0 0 0 0 0 0 5.8100 2.9051 0.3220 H 0 0 0 0 0 0 3.4891 2.5878 0.1264 H 0 0 0 0 0 0 2.1534 3.7336 1.6167 H 0 0 0 0 0 0 0.3248 5.3762 1.3071 H 0 0 0 0 0 0 -1.7366 4.7303 0.0696 H 0 0 0 0 0 0 -1.9542 2.4323 -0.8649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC00989986 > 32.0008 > 7.25192e-05 > 1 > ZINC00989986-584 $$$$ ZINC00990904 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.8421 0.2623 0.1959 C 0 0 0 0 0 0 -2.3862 1.5263 -0.5557 C 0 0 2 0 0 0 -3.2511 2.1917 -0.5540 H 0 0 0 0 0 0 -2.1132 1.2439 -2.0203 C 0 0 0 0 0 0 -1.5690 2.1859 -2.8017 C 0 0 0 0 0 0 -1.2124 3.5467 -2.2373 C 0 0 0 0 0 0 -0.6383 3.4595 -0.7941 C 0 0 1 0 0 0 -0.7491 4.4265 -0.3025 H 0 0 0 0 0 0 -1.2178 2.3302 0.1015 C 0 0 2 0 0 0 -1.5720 2.7564 1.0408 H 0 0 0 0 0 0 0.0381 1.5130 0.4406 C 0 0 0 0 0 0 -0.0003 0.5393 1.1943 O 0 0 0 0 0 0 1.1453 2.0303 -0.1150 N 0 0 0 0 0 0 0.8554 3.1348 -0.8182 C 0 0 0 0 0 0 1.6592 3.8479 -1.4226 O 0 0 0 0 0 0 2.4598 1.4684 0.0113 C 0 0 0 0 0 0 2.6691 0.0798 -0.1641 C 0 0 0 0 0 0 3.9598 -0.4673 -0.0484 C 0 0 0 0 0 0 5.0593 0.3609 0.2413 C 0 0 0 0 0 0 4.8720 1.7505 0.4274 C 0 0 0 0 0 0 3.5742 2.2915 0.3071 C 0 0 0 0 0 0 5.9317 2.6593 0.6929 N 0 0 0 0 0 0 7.1797 2.4172 1.1272 C 0 0 0 0 0 0 7.6009 1.3212 1.4928 O 0 0 0 0 0 0 8.0385 3.6433 1.2533 C 0 0 0 0 0 0 7.9543 4.6956 0.3099 C 0 0 0 0 0 0 8.7758 5.8334 0.4375 C 0 0 0 0 0 0 9.6935 5.9252 1.5012 C 0 0 0 0 0 0 9.7962 4.8753 2.4334 C 0 0 0 0 0 0 8.9756 3.7373 2.3058 C 0 0 0 0 0 0 -2.1068 -0.5408 0.1335 H 0 0 0 0 0 0 -3.0158 0.4718 1.2520 H 0 0 0 0 0 0 -3.7747 -0.1236 -0.2172 H 0 0 0 0 0 0 -2.3999 0.2829 -2.4256 H 0 0 0 0 0 0 -1.4122 2.0131 -3.8578 H 0 0 0 0 0 0 -2.1098 4.1660 -2.2488 H 0 0 0 0 0 0 -0.5038 4.0335 -2.9102 H 0 0 0 0 0 0 1.8425 -0.5801 -0.3880 H 0 0 0 0 0 0 4.1094 -1.5283 -0.1848 H 0 0 0 0 0 0 6.0372 -0.0925 0.3084 H 0 0 0 0 0 0 3.4316 3.3538 0.4433 H 0 0 0 0 0 0 5.7210 3.6351 0.5660 H 0 0 0 0 0 0 7.2728 4.6342 -0.5265 H 0 0 0 0 0 0 8.7084 6.6334 -0.2858 H 0 0 0 0 0 0 10.3259 6.7961 1.5971 H 0 0 0 0 0 0 10.5073 4.9389 3.2444 H 0 0 0 0 0 0 9.0634 2.9298 3.0200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC00990904 > 2_R_9_4_1_3 > 7_S_14_9_6_8 > 9_R_11_7_2_10 > 57.7217 > 5.36568e-05 > 1 > 2_R_9_4_1_3 > 7_S_14_9_6_8 > 9_R_11_7_2_10 > 2_R_9_4_1_3 > 7_S_14_9_6_8 > 9_R_11_7_2_10 > ZINC00990904-585 $$$$ ZINC00992648 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.1856 1.0591 0.5492 C 0 0 0 0 0 0 0.7819 1.9044 -0.0253 C 0 0 0 0 0 0 2.0996 1.4455 -0.2167 C 0 0 0 0 0 0 2.4592 0.1285 0.1606 C 0 0 0 0 0 0 1.4842 -0.7080 0.7461 C 0 0 0 0 0 0 0.1671 -0.2470 0.9363 C 0 0 0 0 0 0 3.7704 -0.3997 0.0196 N 0 0 0 0 0 0 4.7915 0.0336 -0.7367 C 0 0 0 0 0 0 4.7040 0.9266 -1.5798 O 0 0 0 0 0 0 6.0431 -0.7734 -0.5733 C 0 0 0 0 0 0 6.6268 -1.1395 0.6941 C 0 0 0 0 0 0 7.7706 -1.8802 0.5429 C 0 0 0 0 0 0 8.1770 -2.1211 -1.1253 S 0 0 0 0 0 0 6.7815 -1.2058 -1.6619 C 0 0 0 0 0 0 6.5027 -0.9497 -2.9704 N 0 0 0 0 0 0 6.9978 -1.5094 -4.0854 C 0 0 0 0 0 0 7.7986 -2.4431 -4.1175 O 0 0 0 0 0 0 6.4748 -0.9309 -5.3389 C 0 0 0 0 0 0 6.7427 -1.2445 -6.6435 C 0 0 0 0 0 0 5.9576 -0.3685 -7.4449 C 0 0 0 0 0 0 5.2640 0.4191 -6.5705 C 0 0 0 0 0 0 5.5662 0.0899 -5.2844 O 0 0 0 0 0 0 8.6293 -2.4079 1.6438 C 0 0 0 0 0 0 8.3657 -1.6708 2.9656 C 0 0 0 0 0 0 6.8560 -1.5024 3.2132 C 0 0 0 0 0 0 6.1487 -0.7374 2.0738 C 0 0 0 0 0 0 -1.1962 1.4136 0.6940 H 0 0 0 0 0 0 0.5155 2.9093 -0.3196 H 0 0 0 0 0 0 2.8180 2.1258 -0.6498 H 0 0 0 0 0 0 1.7333 -1.7147 1.0488 H 0 0 0 0 0 0 -0.5742 -0.8965 1.3790 H 0 0 0 0 0 0 3.9698 -1.2413 0.5354 H 0 0 0 0 0 0 5.8227 -0.2190 -3.1450 H 0 0 0 0 0 0 7.4264 -2.0161 -6.9677 H 0 0 0 0 0 0 5.9073 -0.3210 -8.5231 H 0 0 0 0 0 0 4.5497 1.2222 -6.6860 H 0 0 0 0 0 0 9.6830 -2.3264 1.3737 H 0 0 0 0 0 0 8.4257 -3.4718 1.7704 H 0 0 0 0 0 0 8.8262 -0.6826 2.9227 H 0 0 0 0 0 0 8.8412 -2.1980 3.7934 H 0 0 0 0 0 0 6.6740 -1.0068 4.1675 H 0 0 0 0 0 0 6.4141 -2.4962 3.2974 H 0 0 0 0 0 0 6.3250 0.3306 2.2088 H 0 0 0 0 0 0 5.0762 -0.8805 2.1910 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00992648 > 28.9688 > 7.93614e-05 > 1 > ZINC00992648-586 $$$$ ZINC00993634 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.0830 3.4816 2.7532 C 0 0 0 0 0 0 2.0864 3.0603 1.3222 C 0 0 0 0 0 0 1.1751 2.4700 0.4960 C 0 0 0 0 0 0 1.8288 2.3062 -0.7590 C 0 0 0 0 0 0 3.0436 2.8342 -0.7011 N 0 0 0 0 0 0 3.2198 3.3009 0.6110 O 0 0 0 0 0 0 1.3580 1.7009 -2.0096 C 0 0 0 0 0 0 0.7594 0.4217 -2.0090 C 0 0 0 0 0 0 0.2600 -0.1335 -3.2034 C 0 0 0 0 0 0 0.3644 0.5846 -4.4100 C 0 0 0 0 0 0 0.9741 1.8538 -4.4222 C 0 0 0 0 0 0 1.4702 2.4084 -3.2257 C 0 0 0 0 0 0 -0.2090 2.0458 0.8767 C 0 0 0 0 0 0 -0.4746 1.7504 2.0407 O 0 0 0 0 0 0 -1.1165 2.0773 -0.1108 N 0 0 0 0 0 0 -2.3945 1.6530 0.0124 N 0 0 0 0 0 0 -3.0832 1.5783 -1.0706 C 0 0 0 0 0 0 -4.4882 1.1288 -1.0838 C 0 0 0 0 0 0 -5.1541 0.8514 0.1405 C 0 0 0 0 0 0 -6.4904 0.4275 0.0952 C 0 0 0 0 0 0 -7.1608 0.2758 -1.0979 C 0 0 0 0 0 0 -6.5385 0.5375 -2.3264 C 0 0 0 0 0 0 -5.1911 0.9666 -2.3167 C 0 0 0 0 0 0 -4.3623 1.3068 -4.0033 Br 0 0 0 0 0 0 -8.4295 -0.1416 -0.8585 O 0 0 0 0 0 0 -8.5411 -0.2504 0.5379 C 0 0 0 0 0 0 -7.3164 0.1105 1.1236 O 0 0 0 0 0 0 1.9812 2.6153 3.4067 H 0 0 0 0 0 0 3.0076 3.9967 3.0134 H 0 0 0 0 0 0 1.2499 4.1545 2.9550 H 0 0 0 0 0 0 0.6784 -0.1350 -1.0856 H 0 0 0 0 0 0 -0.1996 -1.1117 -3.1945 H 0 0 0 0 0 0 -0.0160 0.1586 -5.3279 H 0 0 0 0 0 0 1.0631 2.4022 -5.3493 H 0 0 0 0 0 0 1.9376 3.3834 -3.2355 H 0 0 0 0 0 0 -0.8344 2.3535 -1.0391 H 0 0 0 0 0 0 -2.6196 1.8498 -2.0200 H 0 0 0 0 0 0 -4.6577 0.9601 1.0944 H 0 0 0 0 0 0 -7.0753 0.4124 -3.2547 H 0 0 0 0 0 0 -9.3285 0.4139 0.8965 H 0 0 0 0 0 0 -8.7873 -1.2782 0.8079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 27 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00993634 > 20.0216 > 0.000143115 > 1 > ZINC00993634-587 $$$$ ZINC00993658 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.4565 -7.5393 -2.6705 C 0 0 0 0 0 0 4.0560 -7.4964 -1.2342 C 0 0 0 0 0 0 3.7731 -6.4971 -0.3497 C 0 0 0 0 0 0 3.4956 -7.1355 0.8932 C 0 0 0 0 0 0 3.5388 -8.4518 0.7346 N 0 0 0 0 0 0 3.9038 -8.6887 -0.5999 O 0 0 0 0 0 0 3.1770 -6.5748 2.2120 C 0 0 0 0 0 0 3.9300 -5.5035 2.7416 C 0 0 0 0 0 0 3.5991 -4.9466 3.9925 C 0 0 0 0 0 0 2.5155 -5.4632 4.7281 C 0 0 0 0 0 0 1.7664 -6.5388 4.2136 C 0 0 0 0 0 0 2.0977 -7.0921 2.9609 C 0 0 0 0 0 0 3.8121 -5.0310 -0.6454 C 0 0 0 0 0 0 4.5892 -4.5876 -1.4893 O 0 0 0 0 0 0 2.9112 -4.2850 0.0121 N 0 0 0 0 0 0 2.8365 -2.9365 -0.0670 N 0 0 0 0 0 0 1.9718 -2.3528 0.6834 C 0 0 0 0 0 0 1.7634 -0.8886 0.7265 C 0 0 0 0 0 0 0.5871 -0.4440 1.3712 C 0 0 0 0 0 0 0.2846 0.9247 1.4626 C 0 0 0 0 0 0 1.1604 1.8721 0.9110 C 0 0 0 0 0 0 2.3398 1.4490 0.2724 C 0 0 0 0 0 0 2.6614 0.0700 0.1709 C 0 0 0 0 0 0 3.8261 -0.3664 -0.4271 O 0 0 0 0 0 0 4.6372 0.5622 -1.1307 C 0 0 0 0 0 0 -1.1598 1.4385 2.2515 Cl 0 0 0 0 0 0 5.4315 -7.0724 -2.8095 H 0 0 0 0 0 0 4.5169 -8.5660 -3.0312 H 0 0 0 0 0 0 3.7362 -7.0030 -3.2878 H 0 0 0 0 0 0 4.7679 -5.1056 2.1860 H 0 0 0 0 0 0 4.1816 -4.1272 4.3895 H 0 0 0 0 0 0 2.2648 -5.0410 5.6911 H 0 0 0 0 0 0 0.9406 -6.9438 4.7811 H 0 0 0 0 0 0 1.5238 -7.9204 2.5688 H 0 0 0 0 0 0 2.2771 -4.7226 0.6617 H 0 0 0 0 0 0 1.3344 -2.9585 1.3300 H 0 0 0 0 0 0 -0.1045 -1.1543 1.8001 H 0 0 0 0 0 0 0.9293 2.9250 0.9820 H 0 0 0 0 0 0 2.9896 2.2117 -0.1272 H 0 0 0 0 0 0 5.4554 0.0265 -1.6121 H 0 0 0 0 0 0 4.0749 1.0744 -1.9127 H 0 0 0 0 0 0 5.0780 1.2975 -0.4566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00993658 > 16.8008 > 8.56916e-05 > 1 > ZINC00993658-588 $$$$ ZINC00994840 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.1368 1.5567 0.7192 C 0 0 0 0 0 0 -0.7098 2.0102 0.4745 C 0 0 0 0 0 0 0.3731 1.2956 0.1402 C 0 0 0 0 0 0 1.4714 2.2061 -0.1071 C 0 0 0 0 0 0 2.6017 1.9124 -0.4986 O 0 0 0 0 0 0 0.9772 3.4407 0.1432 N 0 0 0 0 0 0 -0.3734 3.3396 0.5082 N 0 0 0 0 0 0 -0.7241 4.1932 1.6407 C 0 0 0 0 0 0 1.6071 4.6866 -0.1474 C 0 0 0 0 0 0 0.8686 5.7310 -0.7500 C 0 0 0 0 0 0 1.4789 6.9708 -1.0231 C 0 0 0 0 0 0 2.8319 7.1780 -0.6939 C 0 0 0 0 0 0 3.5744 6.1443 -0.0921 C 0 0 0 0 0 0 2.9649 4.9043 0.1815 C 0 0 0 0 0 0 0.5021 -0.0811 -0.0602 N 0 0 0 0 0 0 0.2970 -1.0927 0.8249 C 0 0 0 0 0 0 -0.0571 -0.8685 2.4493 S 0 0 0 0 0 0 0.4560 -2.2636 0.1468 N 0 0 0 0 0 0 0.4263 -3.5522 0.5504 C 0 0 0 0 0 0 0.3484 -3.9702 1.7035 O 0 0 0 0 0 0 0.6009 -4.5316 -0.5777 C 0 0 0 0 0 0 -0.0128 -4.3184 -1.8365 C 0 0 0 0 0 0 0.1526 -5.2561 -2.8763 C 0 0 0 0 0 0 0.9208 -6.4165 -2.6670 C 0 0 0 0 0 0 1.5192 -6.6447 -1.4144 C 0 0 0 0 0 0 1.3548 -5.7094 -0.3728 C 0 0 0 0 0 0 1.0781 -7.3131 -3.6678 F 0 0 0 0 0 0 -2.4086 0.7642 0.0221 H 0 0 0 0 0 0 -2.2491 1.1742 1.7335 H 0 0 0 0 0 0 -2.8396 2.3792 0.5860 H 0 0 0 0 0 0 -0.9680 5.2007 1.3043 H 0 0 0 0 0 0 -1.5923 3.8046 2.1736 H 0 0 0 0 0 0 0.0970 4.2599 2.3563 H 0 0 0 0 0 0 -0.1682 5.5816 -1.0141 H 0 0 0 0 0 0 0.9091 7.7624 -1.4879 H 0 0 0 0 0 0 3.3012 8.1285 -0.9047 H 0 0 0 0 0 0 4.6134 6.3004 0.1600 H 0 0 0 0 0 0 3.5472 4.1205 0.6453 H 0 0 0 0 0 0 1.0161 -0.2935 -0.9003 H 0 0 0 0 0 0 0.6171 -2.1871 -0.8403 H 0 0 0 0 0 0 -0.6301 -3.4494 -2.0134 H 0 0 0 0 0 0 -0.3157 -5.0963 -3.8367 H 0 0 0 0 0 0 2.0999 -7.5414 -1.2541 H 0 0 0 0 0 0 1.8099 -5.8971 0.5905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00994840 > 40.0802 > 7.82179e-05 > 1 > ZINC00994840-589 $$$$ ZINC00998722 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -3.9592 5.9994 -0.6989 C 0 0 0 0 0 0 -2.7244 5.2993 -0.7256 O 0 0 0 0 0 0 -2.7081 3.9904 -0.2957 C 0 0 0 0 0 0 -3.8487 3.2881 0.1627 C 0 0 0 0 0 0 -3.7332 1.9502 0.5818 C 0 0 0 0 0 0 -2.4836 1.3032 0.5450 C 0 0 0 0 0 0 -1.3293 1.9804 0.0916 C 0 0 0 0 0 0 -1.4666 3.3250 -0.3234 C 0 0 0 0 0 0 -0.0181 1.2995 0.0398 C 0 0 0 0 0 0 0.1035 -0.0683 -0.2540 C 0 0 0 0 0 0 1.3833 -0.6620 -0.3029 C 0 0 0 0 0 0 2.5179 0.1545 -0.0412 C 0 0 0 0 0 0 3.8481 -0.3413 -0.0506 C 0 0 0 0 0 0 4.9347 0.5092 0.2237 C 0 0 0 0 0 0 4.7083 1.8642 0.5136 C 0 0 0 0 0 0 3.3923 2.3588 0.5281 C 0 0 0 0 0 0 2.2906 1.5256 0.2546 C 0 0 0 0 0 0 1.0578 2.0638 0.2954 N 0 0 0 0 0 0 1.4797 -2.1226 -0.6364 C 0 0 0 0 0 0 2.2606 -2.5340 -1.4914 O 0 0 0 0 0 0 0.6524 -2.8750 0.1034 N 0 0 0 0 0 0 0.4414 -4.2713 0.0828 C 0 0 0 0 0 0 1.0275 -5.1180 -0.7676 N 0 0 0 0 0 0 0.6288 -6.4401 -0.5620 C 0 0 0 0 0 0 -0.2770 -6.5814 0.4596 C 0 0 0 0 0 0 -0.6628 -5.0530 1.2045 S 0 0 0 0 0 0 -4.6990 5.5275 -1.3469 H 0 0 0 0 0 0 -4.3564 6.0687 0.3146 H 0 0 0 0 0 0 -3.8041 7.0154 -1.0619 H 0 0 0 0 0 0 -4.8216 3.7534 0.2038 H 0 0 0 0 0 0 -4.6059 1.4202 0.9347 H 0 0 0 0 0 0 -2.4117 0.2800 0.8810 H 0 0 0 0 0 0 -0.5954 3.8595 -0.6739 H 0 0 0 0 0 0 -0.7793 -0.6412 -0.4986 H 0 0 0 0 0 0 4.0649 -1.3754 -0.2750 H 0 0 0 0 0 0 5.9440 0.1197 0.2064 H 0 0 0 0 0 0 5.5393 2.5226 0.7229 H 0 0 0 0 0 0 3.2090 3.3984 0.7507 H 0 0 0 0 0 0 0.1178 -2.3564 0.7791 H 0 0 0 0 0 0 1.0413 -7.2162 -1.1913 H 0 0 0 0 0 0 -0.7371 -7.4907 0.8157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC00998722 > -40.149 > 9.83531e-05 > 1 > ZINC00998722-590 $$$$ ZINC01000647 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -7.3977 2.5510 -2.4160 C 0 0 0 0 0 0 -5.8904 2.3559 -2.2970 C 0 0 0 0 0 0 -5.2029 2.4166 -3.3152 O 0 0 0 0 0 0 -5.3257 2.1005 -0.9424 C 0 0 0 0 0 0 -6.1513 1.9212 0.1931 C 0 0 0 0 0 0 -5.5791 1.6659 1.4542 C 0 0 0 0 0 0 -4.1812 1.5936 1.5951 C 0 0 0 0 0 0 -3.3440 1.7967 0.4754 C 0 0 0 0 0 0 -3.9227 2.0245 -0.7896 C 0 0 0 0 0 0 -1.9293 1.6809 0.5534 N 0 0 0 0 0 0 -1.0631 2.2833 1.4171 C 0 0 0 0 0 0 -1.4955 3.4520 2.5407 S 0 0 0 0 0 0 0.1735 1.7633 1.1767 N 0 0 0 0 0 0 1.3926 2.0524 1.6822 C 0 0 0 0 0 0 1.6813 2.9472 2.4744 O 0 0 0 0 0 0 2.4555 1.1256 1.1652 C 0 0 0 0 0 0 2.3054 -0.2650 1.3704 C 0 0 0 0 0 0 3.2830 -1.1682 0.9140 C 0 0 0 0 0 0 3.1280 -2.5540 1.1246 C 0 0 0 0 0 0 4.1104 -3.4517 0.6632 C 0 0 0 0 0 0 5.2493 -2.9665 -0.0082 C 0 0 0 0 0 0 5.4088 -1.5828 -0.2177 C 0 0 0 0 0 0 4.4281 -0.6797 0.2434 C 0 0 0 0 0 0 4.5839 0.7057 0.0394 C 0 0 0 0 0 0 3.6043 1.6239 0.4975 C 0 0 0 0 0 0 3.7002 2.9841 0.2855 O 0 0 0 0 0 0 4.9453 3.5207 -0.1374 C 0 0 0 0 0 0 -7.7272 3.3650 -1.7709 H 0 0 0 0 0 0 -7.6629 2.7990 -3.4436 H 0 0 0 0 0 0 -7.9221 1.6380 -2.1363 H 0 0 0 0 0 0 -7.2278 1.9701 0.1181 H 0 0 0 0 0 0 -6.2121 1.5249 2.3184 H 0 0 0 0 0 0 -3.7575 1.3905 2.5685 H 0 0 0 0 0 0 -3.2870 2.1599 -1.6539 H 0 0 0 0 0 0 -1.5263 1.1686 -0.2134 H 0 0 0 0 0 0 0.2252 1.0194 0.5058 H 0 0 0 0 0 0 1.4423 -0.6401 1.9020 H 0 0 0 0 0 0 2.2597 -2.9366 1.6412 H 0 0 0 0 0 0 3.9914 -4.5133 0.8261 H 0 0 0 0 0 0 6.0031 -3.6559 -0.3604 H 0 0 0 0 0 0 6.2878 -1.2207 -0.7309 H 0 0 0 0 0 0 5.4646 1.0459 -0.4827 H 0 0 0 0 0 0 5.7576 3.2218 0.5269 H 0 0 0 0 0 0 5.1818 3.2202 -1.1587 H 0 0 0 0 0 0 4.8902 4.6091 -0.1199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01000647 > 32.0182 > 0.000113233 > 1 > ZINC01000647-591 $$$$ ZINC01000665 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.9636 7.7002 1.6395 C 0 0 0 0 0 0 -2.0929 6.9907 2.4106 C 0 0 0 0 0 0 -3.4579 7.5845 2.0256 C 0 0 0 0 0 0 -2.0835 5.4567 2.2122 C 0 0 0 0 0 0 -0.8576 4.7640 2.8206 C 0 0 0 0 0 0 -0.6893 4.8447 4.0344 O 0 0 0 0 0 0 -0.0717 4.1116 1.9343 N 0 0 0 0 0 0 1.0970 3.4239 2.0851 C 0 0 0 0 0 0 1.9824 3.1655 3.4862 S 0 0 0 0 0 0 1.4417 2.9328 0.8611 N 0 0 0 0 0 0 2.6339 2.2562 0.4831 C 0 0 0 0 0 0 2.5161 1.0105 -0.1860 C 0 0 0 0 0 0 3.6660 0.3208 -0.6328 C 0 0 0 0 0 0 4.9180 0.9159 -0.4100 C 0 0 0 0 0 0 5.0381 2.1327 0.2190 C 0 0 0 0 0 0 3.9134 2.8401 0.6750 C 0 0 0 0 0 0 6.3113 2.5027 0.3053 N 0 0 0 0 0 0 6.9396 1.4335 -0.2964 N 0 0 0 0 0 0 6.1064 0.4364 -0.7580 N 0 0 0 0 0 0 8.3553 1.3662 -0.4368 C 0 0 0 0 0 0 9.1794 2.4021 0.0646 C 0 0 0 0 0 0 10.5801 2.3358 -0.0742 C 0 0 0 0 0 0 11.1734 1.2326 -0.7163 C 0 0 0 0 0 0 10.3652 0.1957 -1.2190 C 0 0 0 0 0 0 8.9644 0.2621 -1.0799 C 0 0 0 0 0 0 -1.0409 7.5297 0.5653 H 0 0 0 0 0 0 -0.9971 8.7780 1.8042 H 0 0 0 0 0 0 0.0218 7.3629 1.9638 H 0 0 0 0 0 0 -1.9424 7.1938 3.4733 H 0 0 0 0 0 0 -4.2629 7.1359 2.6092 H 0 0 0 0 0 0 -3.4861 8.6590 2.2113 H 0 0 0 0 0 0 -3.6825 7.4249 0.9705 H 0 0 0 0 0 0 -2.1813 5.2140 1.1538 H 0 0 0 0 0 0 -2.9568 5.0245 2.7026 H 0 0 0 0 0 0 -0.4171 4.1859 0.9960 H 0 0 0 0 0 0 0.7428 2.9631 0.1382 H 0 0 0 0 0 0 1.5446 0.5672 -0.3483 H 0 0 0 0 0 0 3.5895 -0.6338 -1.1316 H 0 0 0 0 0 0 4.0328 3.7964 1.1629 H 0 0 0 0 0 0 8.7402 3.2549 0.5618 H 0 0 0 0 0 0 11.1982 3.1325 0.3141 H 0 0 0 0 0 0 12.2479 1.1814 -0.8220 H 0 0 0 0 0 0 10.8183 -0.6528 -1.7112 H 0 0 0 0 0 0 8.3586 -0.5426 -1.4704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01000665 > 35.3926 > 6.89364e-05 > 1 > ZINC01000665-592 $$$$ ZINC01001808 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.5650 16.3201 0.1280 C 0 0 0 0 0 0 1.3143 14.9829 -0.5608 C 0 0 0 0 0 0 0.9008 14.9882 -1.7185 O 0 0 0 0 0 0 1.5886 13.7399 0.2158 C 0 0 0 0 0 0 1.9797 13.7805 1.5753 C 0 0 0 0 0 0 2.2152 12.5869 2.2828 C 0 0 0 0 0 0 2.0669 11.3443 1.6410 C 0 0 0 0 0 0 1.6901 11.2820 0.2840 C 0 0 0 0 0 0 1.4426 12.4851 -0.4198 C 0 0 0 0 0 0 1.5474 9.9900 -0.2871 N 0 0 0 0 0 0 1.5091 9.6095 -1.5757 C 0 0 0 0 0 0 1.6037 10.3676 -2.5379 O 0 0 0 0 0 0 1.3516 8.1064 -1.8188 C 0 0 0 0 0 0 1.3756 7.4227 -0.5676 O 0 0 0 0 0 0 1.2571 6.0499 -0.5543 C 0 0 0 0 0 0 1.0981 5.2622 -1.7200 C 0 0 0 0 0 0 0.9836 3.8637 -1.6221 C 0 0 0 0 0 0 1.0259 3.2336 -0.3635 C 0 0 0 0 0 0 0.9098 1.8305 -0.2790 C 0 0 0 0 0 0 0.9509 1.1919 0.9745 C 0 0 0 0 0 0 1.1081 1.9545 2.1464 C 0 0 0 0 0 0 1.2244 3.3559 2.0671 C 0 0 0 0 0 0 1.1846 4.0095 0.8135 C 0 0 0 0 0 0 1.2996 5.4179 0.7089 C 0 0 0 0 0 0 1.5157 6.5132 2.2604 Br 0 0 0 0 0 0 2.5991 16.3859 0.4646 H 0 0 0 0 0 0 1.3775 17.1386 -0.5667 H 0 0 0 0 0 0 0.9007 16.4365 0.9835 H 0 0 0 0 0 0 2.0989 14.7184 2.0973 H 0 0 0 0 0 0 2.5092 12.6234 3.3219 H 0 0 0 0 0 0 2.2510 10.4381 2.2007 H 0 0 0 0 0 0 1.1306 12.4645 -1.4545 H 0 0 0 0 0 0 1.5179 9.2099 0.3552 H 0 0 0 0 0 0 2.1675 7.7691 -2.4598 H 0 0 0 0 0 0 0.4068 7.9347 -2.3364 H 0 0 0 0 0 0 1.0605 5.7053 -2.7034 H 0 0 0 0 0 0 0.8627 3.2763 -2.5212 H 0 0 0 0 0 0 0.7888 1.2366 -1.1735 H 0 0 0 0 0 0 0.8618 0.1168 1.0369 H 0 0 0 0 0 0 1.1398 1.4648 3.1093 H 0 0 0 0 0 0 1.3441 3.9164 2.9822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M END > ZINC01001808 > 22.5764 > 6.50325e-05 > 1 > ZINC01001808-593 $$$$ ZINC01005044 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 2.4185 3.1465 -1.7692 C 0 0 0 0 0 0 1.5926 2.5795 -2.7592 C 0 0 0 0 0 0 0.8351 1.4273 -2.4717 C 0 0 0 0 0 0 0.9015 0.8386 -1.1917 C 0 0 0 0 0 0 0.1485 -0.3168 -0.8992 C 0 0 0 0 0 0 0.2202 -0.9086 0.3765 C 0 0 0 0 0 0 1.0357 -0.3242 1.3805 C 0 0 0 0 0 0 1.7957 0.8233 1.0847 C 0 0 0 0 0 0 1.7321 1.4094 -0.1957 C 0 0 0 0 0 0 2.4885 2.5629 -0.4892 C 0 0 0 0 0 0 1.1108 -0.8603 2.6451 O 0 0 0 0 0 0 0.0712 -1.7817 2.9620 C 0 0 0 0 0 0 -0.1226 -2.7684 1.7937 C 0 0 2 0 0 0 0.8160 -3.2863 1.5904 H 0 0 0 0 0 0 -0.5163 -2.0444 0.6229 O 0 0 0 0 0 0 -1.1812 -3.8343 2.1134 C 0 0 0 0 0 0 -1.1502 -4.4410 3.1842 O 0 0 0 0 0 0 -2.1073 -4.0554 1.1679 N 0 0 0 0 0 0 -3.1133 -4.9569 1.2713 N 0 0 0 0 0 0 -3.9338 -5.0393 0.2857 C 0 0 0 0 0 0 -5.0642 -5.9806 0.2846 C 0 0 0 0 0 0 -5.3065 -6.8529 1.3833 C 0 0 0 0 0 0 -6.3964 -7.7536 1.3709 C 0 0 0 0 0 0 -7.2282 -7.7574 0.2413 C 0 0 0 0 0 0 -7.0005 -6.9158 -0.8269 C 0 0 0 0 0 0 -5.9260 -6.0126 -0.8398 C 0 0 0 0 0 0 -7.9457 -7.1227 -1.7785 O 0 0 0 0 0 0 -8.7849 -8.1301 -1.2733 C 0 0 0 0 0 0 -8.3232 -8.5194 -0.0051 O 0 0 0 0 0 0 2.9991 4.0303 -1.9913 H 0 0 0 0 0 0 1.5403 3.0287 -3.7405 H 0 0 0 0 0 0 0.2053 0.9993 -3.2380 H 0 0 0 0 0 0 -0.4809 -0.7601 -1.6559 H 0 0 0 0 0 0 2.4211 1.2545 1.8521 H 0 0 0 0 0 0 3.1241 3.0049 0.2645 H 0 0 0 0 0 0 0.3469 -2.3092 3.8759 H 0 0 0 0 0 0 -0.8511 -1.2372 3.1708 H 0 0 0 0 0 0 -2.0643 -3.5013 0.3242 H 0 0 0 0 0 0 -3.8063 -4.3991 -0.5891 H 0 0 0 0 0 0 -4.6541 -6.8355 2.2457 H 0 0 0 0 0 0 -6.5845 -8.4173 2.2018 H 0 0 0 0 0 0 -5.7730 -5.3657 -1.6908 H 0 0 0 0 0 0 -8.7733 -8.9886 -1.9460 H 0 0 0 0 0 0 -9.8043 -7.7509 -1.1906 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 15 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC01005044 > 13_S_15_16_12_14 > 40.7998 > 6.44688e-05 > 1 > 13_S_15_16_12_14 > 13_S_15_16_12_14 > ZINC01005044-594 $$$$ ZINC01006919 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.8090 12.0855 -0.5165 C 0 0 0 0 0 0 2.1227 11.7879 0.2114 C 0 0 0 0 0 0 2.5531 10.4786 -0.1200 O 0 0 0 0 0 0 3.6963 10.0048 0.4110 C 0 0 0 0 0 0 4.4104 10.6458 1.1843 O 0 0 0 0 0 0 3.9934 8.6251 -0.0444 C 0 0 0 0 0 0 3.2113 7.8649 -0.9517 C 0 0 0 0 0 0 3.7368 6.6698 -1.1633 N 0 0 0 0 0 0 4.8680 6.6228 -0.4088 N 0 0 0 0 0 0 5.0491 7.8196 0.2867 C 0 0 0 0 0 0 6.1386 8.0247 1.1283 N 0 0 0 0 0 0 5.6702 5.4457 -0.4205 C 0 0 0 0 0 0 5.0731 4.1602 -0.2964 C 0 0 0 0 0 0 3.7078 3.6964 -0.1295 C 0 0 0 0 0 0 3.6300 2.3255 -0.0532 C 0 0 0 0 0 0 5.1798 1.5320 -0.1692 S 0 0 0 0 0 0 5.9964 3.0767 -0.3361 C 0 0 0 0 0 0 7.3454 3.1729 -0.4786 N 0 0 0 0 0 0 7.7468 4.4328 -0.5834 C 0 0 0 0 0 0 7.0142 5.5386 -0.5537 N 0 0 0 0 0 0 2.4235 1.5165 0.1232 C 0 0 0 0 0 0 1.3017 2.0560 0.7926 C 0 0 0 0 0 0 0.1277 1.2969 0.9651 C 0 0 0 0 0 0 0.0585 -0.0160 0.4643 C 0 0 0 0 0 0 1.1648 -0.5651 -0.2095 C 0 0 0 0 0 0 2.3374 0.1970 -0.3794 C 0 0 0 0 0 0 0.9366 12.0225 -1.5974 H 0 0 0 0 0 0 0.0313 11.3783 -0.2271 H 0 0 0 0 0 0 0.4536 13.0885 -0.2797 H 0 0 0 0 0 0 1.9827 11.8699 1.2904 H 0 0 0 0 0 0 2.8857 12.5128 -0.0768 H 0 0 0 0 0 0 2.2941 8.1369 -1.4543 H 0 0 0 0 0 0 6.9389 7.4054 1.0925 H 0 0 0 0 0 0 6.3113 8.9213 1.5638 H 0 0 0 0 0 0 2.8642 4.3705 -0.0920 H 0 0 0 0 0 0 8.8112 4.5778 -0.6979 H 0 0 0 0 0 0 1.3390 3.0598 1.1889 H 0 0 0 0 0 0 -0.7193 1.7229 1.4830 H 0 0 0 0 0 0 -0.8412 -0.5999 0.5950 H 0 0 0 0 0 0 1.1149 -1.5713 -0.5995 H 0 0 0 0 0 0 3.1692 -0.2429 -0.9092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC01006919 > 1.33042 > 4.50368e-05 > 1 > ZINC01006919-595 $$$$ ZINC01006921 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.9891 8.7844 3.5030 C 0 0 0 0 0 0 2.9128 8.2024 2.4423 C 0 0 0 0 0 0 2.5434 7.2317 1.7855 O 0 0 0 0 0 0 4.1108 8.7961 2.3097 N 0 0 0 0 0 0 5.1539 8.4500 1.4100 C 0 0 0 0 0 0 6.4849 8.6986 1.8067 C 0 0 0 0 0 0 7.5549 8.3668 0.9527 C 0 0 0 0 0 0 7.3014 7.7840 -0.3034 C 0 0 0 0 0 0 5.9744 7.5416 -0.7142 C 0 0 0 0 0 0 4.9058 7.9017 0.1295 C 0 0 0 0 0 0 5.7144 6.9727 -1.9331 O 0 0 0 0 0 0 6.0716 5.6583 -2.0935 C 0 0 0 0 0 0 5.4849 4.5915 -1.3682 C 0 0 0 0 0 0 4.4516 4.5089 -0.3544 C 0 0 0 0 0 0 4.2363 3.2136 0.0581 C 0 0 0 0 0 0 5.2551 2.0465 -0.7504 S 0 0 0 0 0 0 6.0131 3.3115 -1.7008 C 0 0 0 0 0 0 6.9794 3.0557 -2.6256 N 0 0 0 0 0 0 7.4025 4.1621 -3.2290 C 0 0 0 0 0 0 7.0156 5.4167 -3.0237 N 0 0 0 0 0 0 3.2839 2.7568 1.0744 C 0 0 0 0 0 0 2.7977 3.6614 2.0465 C 0 0 0 0 0 0 1.8734 3.2482 3.0252 C 0 0 0 0 0 0 1.4180 1.9177 3.0465 C 0 0 0 0 0 0 1.8881 1.0051 2.0848 C 0 0 0 0 0 0 2.8116 1.4229 1.1063 C 0 0 0 0 0 0 1.7976 9.8397 3.3090 H 0 0 0 0 0 0 1.0325 8.2606 3.5002 H 0 0 0 0 0 0 2.4298 8.6800 4.4943 H 0 0 0 0 0 0 4.3228 9.5189 2.9785 H 0 0 0 0 0 0 6.6993 9.1316 2.7731 H 0 0 0 0 0 0 8.5728 8.5523 1.2636 H 0 0 0 0 0 0 8.1233 7.5235 -0.9558 H 0 0 0 0 0 0 3.8962 7.7359 -0.2168 H 0 0 0 0 0 0 3.9153 5.3671 0.0245 H 0 0 0 0 0 0 8.1654 4.0237 -3.9812 H 0 0 0 0 0 0 3.1333 4.6879 2.0530 H 0 0 0 0 0 0 1.5140 3.9572 3.7567 H 0 0 0 0 0 0 0.7077 1.5993 3.7958 H 0 0 0 0 0 0 1.5377 -0.0167 2.0934 H 0 0 0 0 0 0 3.1451 0.7029 0.3743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC01006921 > -31.0248 > 0.000177745 > 1 > ZINC01006921-596 $$$$ ZINC01018649 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.8552 3.0366 0.5167 C 0 0 0 0 0 0 3.0417 1.5304 0.3814 C 0 0 0 0 0 0 2.1419 0.6675 -0.1857 C 0 0 0 0 0 0 2.4735 -0.8322 -0.2947 C 0 0 2 0 0 0 1.6336 -1.3650 0.1531 H 0 0 0 0 0 0 3.6525 -1.1966 0.4856 N 0 0 0 0 0 0 4.5019 -0.2079 0.9353 C 0 0 0 0 0 0 4.2591 1.0582 0.8990 N 0 0 0 0 0 0 6.0622 -0.8137 1.6058 S 0 0 0 0 0 0 2.6257 -1.3196 -1.7281 C 0 0 0 0 0 0 3.6718 -0.8316 -2.5384 C 0 0 0 0 0 0 3.8203 -1.2900 -3.8618 C 0 0 0 0 0 0 2.9230 -2.2463 -4.3956 C 0 0 0 0 0 0 1.8775 -2.7304 -3.5768 C 0 0 0 0 0 0 1.7289 -2.2714 -2.2534 C 0 0 0 0 0 0 3.0468 -2.7502 -5.7941 C 0 0 0 0 0 0 2.2975 -3.5987 -6.2819 O 0 0 0 0 0 0 4.0651 -2.1868 -6.4702 O 0 0 0 0 0 0 4.2966 -2.5663 -7.8150 C 0 0 0 0 0 0 0.8089 1.0957 -0.6221 C 0 0 0 0 0 0 0.3142 0.8199 -1.7128 O 0 0 0 0 0 0 0.1460 1.7524 0.3501 N 0 0 0 0 0 0 -1.1479 2.3415 0.3388 C 0 0 0 0 0 0 -1.6993 2.7033 1.5872 C 0 0 0 0 0 0 -2.9693 3.3074 1.6621 C 0 0 0 0 0 0 -3.6988 3.5625 0.4863 C 0 0 0 0 0 0 -3.1540 3.2159 -0.7641 C 0 0 0 0 0 0 -1.8840 2.6118 -0.8409 C 0 0 0 0 0 0 2.2595 3.2784 1.3966 H 0 0 0 0 0 0 3.8195 3.5353 0.6235 H 0 0 0 0 0 0 2.3718 3.4600 -0.3647 H 0 0 0 0 0 0 3.9414 -2.1605 0.4100 H 0 0 0 0 0 0 6.5692 0.3868 1.9022 H 0 0 0 0 0 0 4.3603 -0.0968 -2.1450 H 0 0 0 0 0 0 4.6280 -0.8937 -4.4599 H 0 0 0 0 0 0 1.1758 -3.4547 -3.9667 H 0 0 0 0 0 0 0.9146 -2.6461 -1.6504 H 0 0 0 0 0 0 4.5106 -3.6335 -7.8862 H 0 0 0 0 0 0 3.4281 -2.3432 -8.4362 H 0 0 0 0 0 0 5.1508 -2.0195 -8.2139 H 0 0 0 0 0 0 0.6534 1.8287 1.2168 H 0 0 0 0 0 0 -1.1560 2.5166 2.5020 H 0 0 0 0 0 0 -3.3843 3.5757 2.6228 H 0 0 0 0 0 0 -4.6735 4.0260 0.5419 H 0 0 0 0 0 0 -3.7083 3.4148 -1.6698 H 0 0 0 0 0 0 -1.4952 2.3724 -1.8193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01018649 > 4_R_6_3_10_5 > 19.5104 > 0.000115964 > 1 > 4_R_6_3_10_5 > 4_R_6_3_10_5 > ZINC01018649-597 $$$$ ZINC01025792 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.1606 10.2768 1.2906 C 0 0 0 0 0 0 -2.3076 9.6376 0.7866 C 0 0 0 0 0 0 -2.3900 8.2319 0.8048 C 0 0 0 0 0 0 -1.3389 7.4489 1.3223 C 0 0 0 0 0 0 -0.1720 8.0996 1.8375 C 0 0 0 0 0 0 -0.1027 9.5069 1.8113 C 0 0 0 0 0 0 0.8594 7.3843 2.3459 N 0 0 0 0 0 0 0.7334 6.0373 2.3486 C 0 0 0 0 0 0 -0.4018 5.3874 1.8153 C 0 0 0 0 0 0 -1.4457 6.0993 1.3194 N 0 0 0 0 0 0 -0.5064 3.8877 1.8871 C 0 0 0 0 0 0 -0.3654 3.3412 2.9819 O 0 0 0 0 0 0 -0.7229 3.1899 0.7402 N 0 0 0 0 0 0 -0.9813 1.7405 0.7610 C 0 0 0 0 0 0 0.1024 0.9660 -0.0147 C 0 0 0 0 0 0 0.2901 1.4819 -1.4556 C 0 0 0 0 0 0 0.4446 3.0206 -1.4486 C 0 0 0 0 0 0 -0.6511 3.7335 -0.6285 C 0 0 0 0 0 0 1.4858 0.7881 -2.1227 C 0 0 0 0 0 0 2.8037 1.0589 -1.6833 C 0 0 0 0 0 0 3.9093 0.4260 -2.2848 C 0 0 0 0 0 0 3.7125 -0.4945 -3.3297 C 0 0 0 0 0 0 2.4082 -0.7857 -3.7673 C 0 0 0 0 0 0 1.3022 -0.1526 -3.1662 C 0 0 0 0 0 0 5.0657 -1.2692 -4.0661 Cl 0 0 0 0 0 0 -0.9153 1.2165 -2.1457 O 0 0 0 0 0 0 -1.0916 11.3564 1.2810 H 0 0 0 0 0 0 -3.1247 10.2238 0.3877 H 0 0 0 0 0 0 -3.2693 7.7377 0.4207 H 0 0 0 0 0 0 0.7785 9.9923 2.2023 H 0 0 0 0 0 0 1.5472 5.4706 2.7794 H 0 0 0 0 0 0 -1.9572 1.5611 0.3079 H 0 0 0 0 0 0 -1.0563 1.3385 1.7725 H 0 0 0 0 0 0 -0.1382 -0.0980 -0.0271 H 0 0 0 0 0 0 1.0406 1.0540 0.5343 H 0 0 0 0 0 0 1.4036 3.3012 -1.0144 H 0 0 0 0 0 0 0.4599 3.4065 -2.4687 H 0 0 0 0 0 0 -0.4531 4.8029 -0.6667 H 0 0 0 0 0 0 -1.6249 3.5987 -1.1012 H 0 0 0 0 0 0 2.9813 1.7492 -0.8725 H 0 0 0 0 0 0 4.9109 0.6416 -1.9424 H 0 0 0 0 0 0 2.2565 -1.5017 -4.5618 H 0 0 0 0 0 0 0.3128 -0.4139 -3.5118 H 0 0 0 0 0 0 -0.8189 1.5301 -3.0316 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01025792 > 67.9737 > 0.000108069 > 1 > ZINC01025792-598 $$$$ ZINC01026532 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.0066 -5.6199 6.1146 C 0 0 0 0 0 0 2.0938 -6.2128 4.7235 C 0 0 0 0 0 0 0.9240 -6.3697 3.9490 C 0 0 0 0 0 0 1.0038 -6.9170 2.6529 C 0 0 0 0 0 0 2.2548 -7.3054 2.1375 C 0 0 0 0 0 0 3.4270 -7.1474 2.9014 C 0 0 0 0 0 0 3.3452 -6.6007 4.1976 C 0 0 0 0 0 0 2.3602 -7.9575 0.4741 S 0 0 0 0 0 0 1.0740 -8.5596 0.0959 O 0 0 0 0 0 0 3.6307 -8.6772 0.2981 O 0 0 0 0 0 0 2.4870 -6.5368 -0.4759 N 0 0 0 0 0 0 3.3856 -5.5515 -0.3172 C 0 0 0 0 0 0 4.7557 -5.8100 -0.5306 C 0 0 0 0 0 0 5.7058 -4.7809 -0.3851 C 0 0 0 0 0 0 5.2914 -3.4845 -0.0245 C 0 0 0 0 0 0 3.9261 -3.2203 0.1962 C 0 0 0 0 0 0 2.9742 -4.2491 0.0537 C 0 0 0 0 0 0 1.2767 -3.8920 0.3845 S 0 0 0 0 0 0 0.6161 -3.9718 -1.2429 C 0 0 0 0 0 0 0.5724 -2.8824 -2.1072 C 0 0 0 0 0 0 0.0122 -3.1015 -3.3919 C 0 0 0 0 0 0 0.0259 -1.8926 -4.1961 C 0 0 0 0 0 0 0.5792 -0.8376 -3.5065 C 0 0 0 0 0 0 1.1055 -1.2233 -1.8963 S 0 0 0 0 0 0 -0.4984 -1.8052 -5.5975 C 0 0 0 0 0 0 -0.4516 -4.2979 -3.7551 N 0 0 0 0 0 0 -0.3453 -5.2526 -2.8337 C 0 0 0 0 0 0 0.1608 -5.1724 -1.6089 N 0 0 0 0 0 0 2.8049 -6.0004 6.7524 H 0 0 0 0 0 0 2.0926 -4.5341 6.0668 H 0 0 0 0 0 0 1.0547 -5.8689 6.5848 H 0 0 0 0 0 0 -0.0368 -6.0688 4.3417 H 0 0 0 0 0 0 0.1170 -7.0349 2.0468 H 0 0 0 0 0 0 4.3791 -7.4423 2.4844 H 0 0 0 0 0 0 4.2458 -6.4790 4.7824 H 0 0 0 0 0 0 1.5551 -6.2007 -0.7143 H 0 0 0 0 0 0 5.0816 -6.8010 -0.8152 H 0 0 0 0 0 0 6.7528 -4.9890 -0.5537 H 0 0 0 0 0 0 6.0203 -2.6946 0.0874 H 0 0 0 0 0 0 3.6088 -2.2284 0.4831 H 0 0 0 0 0 0 0.7124 0.1752 -3.8620 H 0 0 0 0 0 0 -0.1594 -0.9027 -6.1057 H 0 0 0 0 0 0 -0.1704 -2.6602 -6.1900 H 0 0 0 0 0 0 -1.5886 -1.8059 -5.6060 H 0 0 0 0 0 0 -0.7152 -6.2255 -3.1232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC01026532 > -121.23 > 7.8501e-05 > 1 > ZINC01026532-599 $$$$ ZINC01028471 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.2605 6.4191 -1.9506 C 0 0 0 0 0 0 0.7828 6.4055 -2.1506 C 0 0 0 0 0 0 -0.1606 5.4255 -2.2358 C 0 0 0 0 0 0 -1.3979 6.0820 -2.4950 C 0 0 0 0 0 0 -1.2094 7.3959 -2.4680 N 0 0 0 0 0 0 0.1630 7.6090 -2.2640 O 0 0 0 0 0 0 -2.7399 5.5425 -2.7534 C 0 0 0 0 0 0 -2.9166 4.4011 -3.5671 C 0 0 0 0 0 0 -4.2030 3.8704 -3.7859 C 0 0 0 0 0 0 -5.3261 4.4809 -3.1960 C 0 0 0 0 0 0 -5.1619 5.6243 -2.3913 C 0 0 0 0 0 0 -3.8740 6.1521 -2.1727 C 0 0 0 0 0 0 0.0982 3.9525 -2.1630 C 0 0 0 0 0 0 0.9918 3.4828 -2.8659 O 0 0 0 0 0 0 -0.6651 3.1943 -1.3350 N 0 0 0 0 0 0 -0.6447 1.7246 -1.4062 C 0 0 0 0 0 0 -0.1797 1.0997 -0.0767 C 0 0 0 0 0 0 -0.9981 1.5926 1.1327 C 0 0 0 0 0 0 -1.0755 3.1363 1.1188 C 0 0 0 0 0 0 -1.5144 3.7081 -0.2451 C 0 0 0 0 0 0 -0.3969 1.0602 2.4408 C 0 0 0 0 0 0 0.8597 1.5304 2.8913 C 0 0 0 0 0 0 1.4243 1.0472 4.0881 C 0 0 0 0 0 0 0.7438 0.0795 4.8485 C 0 0 0 0 0 0 -0.4988 -0.4087 4.4065 C 0 0 0 0 0 0 -1.0639 0.0746 3.2097 C 0 0 0 0 0 0 1.4347 -0.5120 6.3135 Cl 0 0 0 0 0 0 -2.3234 1.1351 0.9460 O 0 0 0 0 0 0 2.7533 5.7813 -2.6847 H 0 0 0 0 0 0 2.6601 7.4275 -2.0584 H 0 0 0 0 0 0 2.5191 6.0555 -0.9567 H 0 0 0 0 0 0 -2.0633 3.9305 -4.0336 H 0 0 0 0 0 0 -4.3281 2.9969 -4.4097 H 0 0 0 0 0 0 -6.3137 4.0759 -3.3658 H 0 0 0 0 0 0 -6.0230 6.0987 -1.9430 H 0 0 0 0 0 0 -3.7514 7.0304 -1.5546 H 0 0 0 0 0 0 -0.0182 1.3510 -2.2176 H 0 0 0 0 0 0 -1.6536 1.3826 -1.6404 H 0 0 0 0 0 0 -0.2262 0.0117 -0.1412 H 0 0 0 0 0 0 0.8731 1.3468 0.0642 H 0 0 0 0 0 0 -0.0991 3.5635 1.3452 H 0 0 0 0 0 0 -1.7418 3.4918 1.9058 H 0 0 0 0 0 0 -1.5033 4.7934 -0.1637 H 0 0 0 0 0 0 -2.5489 3.4327 -0.4560 H 0 0 0 0 0 0 1.4099 2.2613 2.3180 H 0 0 0 0 0 0 2.3834 1.4144 4.4231 H 0 0 0 0 0 0 -1.0158 -1.1606 4.9846 H 0 0 0 0 0 0 -2.0097 -0.3359 2.8879 H 0 0 0 0 0 0 -2.8409 1.4364 1.6768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01028471 > 12.6073 > 7.14636e-05 > 1 > ZINC01028471-600 $$$$ ZINC01029924 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.2076 -4.4840 4.8340 C 0 0 0 0 0 0 -1.7523 -4.7109 4.4631 C 0 0 0 0 0 0 -1.1146 -5.9049 4.8620 C 0 0 0 0 0 0 0.2352 -6.1351 4.5354 C 0 0 0 0 0 0 0.9546 -5.1740 3.8018 C 0 0 0 0 0 0 0.3248 -3.9820 3.3980 C 0 0 0 0 0 0 -1.0243 -3.7346 3.7406 C 0 0 0 0 0 0 -1.6932 -2.5657 3.2868 N 0 0 0 0 0 0 -1.3423 -1.2647 3.4623 C 0 0 0 0 0 0 -0.0497 -0.7026 4.3659 S 0 0 0 0 0 0 -2.2644 -0.4915 2.8360 N 0 0 0 0 0 0 -2.3321 0.9016 2.7767 C 0 0 0 0 0 0 -1.4767 1.7693 2.2201 C 0 0 0 0 0 0 -1.9746 3.0395 2.3617 N 0 0 0 0 0 0 -3.2142 2.9344 3.0097 N 0 0 0 0 0 0 -3.4800 1.6333 3.2708 C 0 0 0 0 0 0 -4.4942 1.1627 3.7882 O 0 0 0 0 0 0 -4.1207 4.0293 3.1229 C 0 0 0 0 0 0 -4.2006 4.9930 2.0913 C 0 0 0 0 0 0 -5.0797 6.0878 2.2043 C 0 0 0 0 0 0 -5.8847 6.2299 3.3505 C 0 0 0 0 0 0 -5.8104 5.2761 4.3833 C 0 0 0 0 0 0 -4.9314 4.1812 4.2713 C 0 0 0 0 0 0 -1.1542 4.1342 2.8738 C 0 0 0 0 0 0 -0.1842 1.5118 1.4688 C 0 0 0 0 0 0 -3.8320 -4.4701 3.9409 H 0 0 0 0 0 0 -3.5775 -5.2703 5.4924 H 0 0 0 0 0 0 -3.3226 -3.5332 5.3560 H 0 0 0 0 0 0 -1.6562 -6.6518 5.4241 H 0 0 0 0 0 0 0.7189 -7.0497 4.8472 H 0 0 0 0 0 0 1.9897 -5.3488 3.5473 H 0 0 0 0 0 0 0.8850 -3.2546 2.8282 H 0 0 0 0 0 0 -2.5865 -2.7437 2.8612 H 0 0 0 0 0 0 -3.1184 -0.9359 2.5432 H 0 0 0 0 0 0 -3.5935 4.8903 1.2036 H 0 0 0 0 0 0 -5.1384 6.8172 1.4094 H 0 0 0 0 0 0 -6.5608 7.0686 3.4369 H 0 0 0 0 0 0 -6.4284 5.3819 5.2632 H 0 0 0 0 0 0 -4.8839 3.4573 5.0727 H 0 0 0 0 0 0 -0.0947 3.9509 2.6929 H 0 0 0 0 0 0 -1.4140 5.0733 2.3856 H 0 0 0 0 0 0 -1.2866 4.2586 3.9497 H 0 0 0 0 0 0 -0.2804 0.6243 0.8433 H 0 0 0 0 0 0 0.6383 1.3516 2.1655 H 0 0 0 0 0 0 0.0722 2.3531 0.8249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01029924 > 33.821 > 7.05425e-05 > 1 > ZINC01029924-601 $$$$ ZINC01030340 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 6.6676 -2.2739 -7.4059 C 0 0 0 0 0 0 6.3007 -2.2215 -5.9394 C 0 0 0 0 0 0 5.2478 -1.4042 -5.4680 C 0 0 0 0 0 0 4.9143 -1.3562 -4.1583 N 0 0 0 0 0 0 5.6430 -2.1369 -3.3120 C 0 0 0 0 0 0 6.6964 -2.9537 -3.7956 C 0 0 0 0 0 0 7.0296 -3.0001 -5.1087 N 0 0 0 0 0 0 5.3062 -2.1158 -1.8444 C 0 0 0 0 0 0 5.9229 -2.7877 -1.0185 O 0 0 0 0 0 0 4.2902 -1.3133 -1.5143 N 0 0 0 0 0 0 3.7825 -1.1292 -0.1651 C 0 0 0 0 0 0 2.5820 -0.1923 -0.1302 C 0 0 0 0 0 0 2.7752 1.1892 0.1114 C 0 0 0 0 0 0 1.6683 2.0642 0.1335 C 0 0 0 0 0 0 0.3681 1.5697 -0.0755 C 0 0 0 0 0 0 0.1722 0.1977 -0.3170 C 0 0 0 0 0 0 1.2708 -0.6828 -0.3489 C 0 0 0 0 0 0 0.9775 -2.3556 -0.6696 Cl 0 0 0 0 0 0 4.0415 1.6837 0.2987 O 0 0 0 0 0 0 4.3162 2.2961 1.4946 C 0 0 0 0 0 0 4.1305 1.6218 2.7213 C 0 0 0 0 0 0 4.4271 2.2693 3.9367 C 0 0 0 0 0 0 4.9153 3.5905 3.9303 C 0 0 0 0 0 0 5.1092 4.2628 2.7078 C 0 0 0 0 0 0 4.8122 3.6148 1.4927 C 0 0 0 0 0 0 7.7478 -2.1937 -7.5306 H 0 0 0 0 0 0 6.3399 -3.2184 -7.8401 H 0 0 0 0 0 0 6.1993 -1.4590 -7.9581 H 0 0 0 0 0 0 4.6706 -0.7875 -6.1415 H 0 0 0 0 0 0 7.2776 -3.5752 -3.1292 H 0 0 0 0 0 0 3.8668 -0.8115 -2.2824 H 0 0 0 0 0 0 4.5822 -0.7400 0.4669 H 0 0 0 0 0 0 3.5183 -2.0964 0.2649 H 0 0 0 0 0 0 1.8200 3.1192 0.3128 H 0 0 0 0 0 0 -0.4768 2.2426 -0.0550 H 0 0 0 0 0 0 -0.8248 -0.1837 -0.4837 H 0 0 0 0 0 0 3.7596 0.6075 2.7314 H 0 0 0 0 0 0 4.2821 1.7509 4.8734 H 0 0 0 0 0 0 5.1445 4.0867 4.8626 H 0 0 0 0 0 0 5.4883 5.2744 2.7012 H 0 0 0 0 0 0 4.9646 4.1286 0.5549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01030340 > 32.6884 > 7.69641e-05 > 1 > ZINC01030340-602 $$$$ ZINC01030504 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.2746 -2.9384 0.8416 C 0 0 0 0 0 0 -5.1231 -3.5272 0.0842 C 0 0 0 0 0 0 -4.0355 -2.9392 -0.5002 C 0 0 0 0 0 0 -3.2638 -3.9876 -1.0634 C 0 0 0 0 0 0 -3.8155 -5.1627 -0.8157 N 0 0 0 0 0 0 -4.9638 -4.8913 -0.1426 N 0 0 0 0 0 0 -5.8026 -5.9658 0.2397 C 0 0 0 0 0 0 -5.2420 -7.1180 0.8334 C 0 0 0 0 0 0 -6.0681 -8.1947 1.2126 C 0 0 0 0 0 0 -7.4567 -8.1275 0.9932 C 0 0 0 0 0 0 -8.0199 -6.9867 0.3909 C 0 0 0 0 0 0 -7.1951 -5.9088 0.0112 C 0 0 0 0 0 0 -8.2503 -9.1610 1.3579 F 0 0 0 0 0 0 -3.7395 -1.4728 -0.5872 C 0 0 0 0 0 0 -4.6561 -0.6541 -0.5527 O 0 0 0 0 0 0 -2.4331 -1.1738 -0.6335 N 0 0 0 0 0 0 -1.8070 0.0897 -0.7391 C 0 0 0 0 0 0 -0.3815 0.1796 -0.8164 C 0 0 0 0 0 0 -0.1113 1.5721 -0.9101 C 0 0 0 0 0 0 1.1998 2.0702 -1.0067 C 0 0 0 0 0 0 2.2757 1.1641 -1.0098 C 0 0 0 0 0 0 2.0331 -0.2219 -0.9181 C 0 0 0 0 0 0 0.7091 -0.7257 -0.8216 C 0 0 0 0 0 0 0.3986 -2.0686 -0.7323 O 0 0 0 0 0 0 1.4654 -3.0070 -0.7304 C 0 0 0 0 0 0 -1.3668 2.1669 -0.8803 N 0 0 0 0 0 0 -2.3827 1.2689 -0.7809 N 0 0 0 0 0 0 -1.6949 3.5755 -0.9486 C 0 0 0 0 0 0 -7.0976 -2.7007 0.1680 H 0 0 0 0 0 0 -6.6406 -3.6200 1.6090 H 0 0 0 0 0 0 -5.9820 -2.0163 1.3438 H 0 0 0 0 0 0 -2.3408 -3.9398 -1.6232 H 0 0 0 0 0 0 -4.1750 -7.1722 0.9949 H 0 0 0 0 0 0 -5.6392 -9.0746 1.6682 H 0 0 0 0 0 0 -9.0847 -6.9452 0.2164 H 0 0 0 0 0 0 -7.6323 -5.0452 -0.4670 H 0 0 0 0 0 0 -1.7885 -1.9488 -0.5997 H 0 0 0 0 0 0 1.3732 3.1336 -1.0781 H 0 0 0 0 0 0 3.2907 1.5293 -1.0834 H 0 0 0 0 0 0 2.8880 -0.8814 -0.9250 H 0 0 0 0 0 0 2.1297 -2.8539 0.1212 H 0 0 0 0 0 0 1.0581 -4.0151 -0.6526 H 0 0 0 0 0 0 2.0431 -2.9559 -1.6543 H 0 0 0 0 0 0 -1.7429 3.8878 -1.9917 H 0 0 0 0 0 0 -2.6597 3.7639 -0.4754 H 0 0 0 0 0 0 -0.9323 4.1595 -0.4335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 27 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01030504 > 16.5342 > 6.23301e-05 > 1 > ZINC01030504-603 $$$$ ZINC01030978 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.6439 0.7904 1.0540 C 0 0 0 0 0 0 0.4745 -0.0565 1.0059 C 0 0 0 0 0 0 1.7161 0.4972 0.6552 C 0 0 0 0 0 0 1.8841 1.8003 0.3644 N 0 0 0 0 0 0 0.8123 2.6196 0.4096 C 0 0 0 0 0 0 -0.4732 2.1513 0.7515 C 0 0 0 0 0 0 1.0930 4.0185 0.0764 C 0 0 0 0 0 0 2.2842 4.5802 -0.3145 C 0 0 0 0 0 0 2.1954 5.9827 -0.5631 C 0 0 0 0 0 0 0.9392 6.4898 -0.3561 C 0 0 0 0 0 0 -0.1703 5.2280 0.1422 S 0 0 0 0 0 0 0.4371 7.8732 -0.5064 C 0 0 0 0 0 0 1.1508 8.7459 -0.9957 O 0 0 0 0 0 0 -0.7964 8.1254 -0.0595 N 0 0 0 0 0 0 -1.4521 9.4212 -0.0744 C 0 0 0 0 0 0 -2.9673 9.3103 0.0488 C 0 0 0 0 0 0 -3.7769 10.1383 -0.7593 C 0 0 0 0 0 0 -5.1800 10.0664 -0.6819 C 0 0 0 0 0 0 -5.7910 9.1622 0.2038 C 0 0 0 0 0 0 -4.9921 8.3334 1.0137 C 0 0 0 0 0 0 -3.5827 8.4112 0.9576 C 0 0 0 0 0 0 -2.8139 7.6006 1.7652 O 0 0 0 0 0 0 -3.4797 6.9701 2.8186 C 0 0 0 0 0 0 -4.6707 6.3794 2.4079 O 0 0 0 0 0 0 -5.6160 7.3473 1.9769 C 0 0 0 0 0 0 -5.9424 10.8666 -1.4621 F 0 0 0 0 0 0 -1.6171 0.4033 1.3179 H 0 0 0 0 0 0 0.3864 -1.1092 1.2311 H 0 0 0 0 0 0 2.5989 -0.1231 0.6069 H 0 0 0 0 0 0 -1.3235 2.8148 0.7815 H 0 0 0 0 0 0 3.2065 4.0287 -0.4297 H 0 0 0 0 0 0 3.0415 6.5745 -0.8818 H 0 0 0 0 0 0 -1.3174 7.3729 0.3681 H 0 0 0 0 0 0 -1.0724 10.0180 0.7557 H 0 0 0 0 0 0 -1.1923 9.9534 -0.9917 H 0 0 0 0 0 0 -3.3269 10.8350 -1.4513 H 0 0 0 0 0 0 -6.8681 9.1066 0.2543 H 0 0 0 0 0 0 -2.8281 6.1865 3.2070 H 0 0 0 0 0 0 -3.6601 7.6849 3.6246 H 0 0 0 0 0 0 -6.0106 7.8891 2.8376 H 0 0 0 0 0 0 -6.4543 6.8383 1.5004 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01030978 > -44.1671 > 6.83883e-05 > 1 > ZINC01030978-604 $$$$ ZINC01031574 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.1093 -0.8620 -1.7875 C 0 0 0 0 0 0 2.1991 -1.6720 -0.9159 C 0 0 0 0 0 0 1.0961 -1.2595 -0.2097 C 0 0 0 0 0 0 0.6142 -2.3869 0.4506 N 0 0 0 0 0 0 -0.4289 -2.5758 1.3175 C 0 0 0 0 0 0 -0.6842 -3.8306 1.8223 C 0 0 0 0 0 0 0.1296 -4.9265 1.4544 C 0 0 0 0 0 0 1.1872 -4.7437 0.5949 C 0 0 0 0 0 0 1.4650 -3.4566 0.0684 C 0 0 0 0 0 0 2.4183 -3.0337 -0.7555 N 0 0 0 0 0 0 0.4721 0.0563 -0.1112 C 0 0 0 0 0 0 -0.9105 0.2677 -0.2190 C 0 0 0 0 0 0 -1.3533 1.5951 -0.1312 C 0 0 0 0 0 0 -0.5030 2.6139 0.0512 N 0 0 0 0 0 0 0.7779 2.2979 0.1243 C 0 0 0 0 0 0 1.3133 1.0875 0.0524 N 0 0 0 0 0 0 1.8852 3.6665 0.3529 S 0 0 0 0 0 0 3.4703 2.9096 -0.1404 C 0 0 0 0 0 0 4.6434 3.8810 -0.2272 C 0 0 0 0 0 0 5.6954 3.4927 -0.7288 O 0 0 0 0 0 0 4.4357 5.1191 0.2547 N 0 0 0 0 0 0 5.3096 6.2382 0.3194 C 0 0 0 0 0 0 4.7267 7.4927 0.6011 C 0 0 0 0 0 0 5.5250 8.6490 0.6960 C 0 0 0 0 0 0 6.9179 8.5605 0.5158 C 0 0 0 0 0 0 7.5102 7.3131 0.2441 C 0 0 0 0 0 0 6.7132 6.1557 0.1488 C 0 0 0 0 0 0 3.7848 -0.2542 -1.1856 H 0 0 0 0 0 0 3.7201 -1.4963 -2.4303 H 0 0 0 0 0 0 2.5446 -0.1872 -2.4305 H 0 0 0 0 0 0 -1.0141 -1.7047 1.5866 H 0 0 0 0 0 0 -1.5120 -3.9773 2.5119 H 0 0 0 0 0 0 -0.0718 -5.9167 1.8553 H 0 0 0 0 0 0 1.8312 -5.5660 0.3050 H 0 0 0 0 0 0 -1.6077 -0.5377 -0.3958 H 0 0 0 0 0 0 -2.4021 1.8399 -0.2124 H 0 0 0 0 0 0 3.7272 2.1190 0.5651 H 0 0 0 0 0 0 3.3469 2.4393 -1.1164 H 0 0 0 0 0 0 3.4894 5.2712 0.5737 H 0 0 0 0 0 0 3.6592 7.5810 0.7423 H 0 0 0 0 0 0 5.0680 9.6048 0.9072 H 0 0 0 0 0 0 7.5318 9.4468 0.5882 H 0 0 0 0 0 0 8.5796 7.2398 0.1096 H 0 0 0 0 0 0 7.2050 5.2155 -0.0499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01031574 > -109.605 > 0.000135198 > 1 > ZINC01031574-605 $$$$ ZINC01032887 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.0892 3.4186 1.3963 C 0 0 0 0 0 0 -1.8028 2.5843 1.3793 C 0 0 0 0 0 0 -1.2386 2.3923 -0.0358 C 0 0 0 0 0 0 0.0192 1.5725 -0.0557 C 0 0 0 0 0 0 1.3368 1.9358 -0.1087 C 0 0 0 0 0 0 2.0907 0.7381 -0.0211 C 0 0 0 0 0 0 1.2961 -0.3150 0.0515 N 0 0 0 0 0 0 0.0337 0.1837 0.0238 N 0 0 0 0 0 0 -1.0555 -0.7108 0.1138 C 0 0 0 0 0 0 -1.1657 -1.5664 1.2296 C 0 0 0 0 0 0 -2.2510 -2.4589 1.3325 C 0 0 0 0 0 0 -3.2248 -2.5032 0.3154 C 0 0 0 0 0 0 -3.1098 -1.6601 -0.8075 C 0 0 0 0 0 0 -2.0245 -0.7674 -0.9103 C 0 0 0 0 0 0 1.8907 3.3231 -0.1546 C 0 0 0 0 0 0 1.2788 4.2837 0.3139 O 0 0 0 0 0 0 3.0629 3.4632 -0.7867 N 0 0 0 0 0 0 3.6526 4.7218 -0.8978 N 0 0 0 0 0 0 4.9245 4.8761 -0.4882 C 0 0 0 0 0 0 5.9401 3.9986 -0.9285 C 0 0 0 0 0 0 7.2681 4.1751 -0.4925 C 0 0 0 0 0 0 7.5877 5.2311 0.3828 C 0 0 0 0 0 0 6.5796 6.1119 0.8187 C 0 0 0 0 0 0 5.2517 5.9362 0.3823 C 0 0 0 0 0 0 6.9720 7.4074 1.8877 Cl 0 0 0 0 0 0 -3.8768 2.9438 0.8104 H 0 0 0 0 0 0 -3.4600 3.5391 2.4145 H 0 0 0 0 0 0 -2.9181 4.4147 0.9866 H 0 0 0 0 0 0 -1.9988 1.6111 1.8315 H 0 0 0 0 0 0 -1.0499 3.0684 2.0034 H 0 0 0 0 0 0 -1.0467 3.3680 -0.4823 H 0 0 0 0 0 0 -1.9947 1.9353 -0.6716 H 0 0 0 0 0 0 3.1618 0.5985 0.0016 H 0 0 0 0 0 0 -0.4127 -1.5332 2.0038 H 0 0 0 0 0 0 -2.3326 -3.1111 2.1898 H 0 0 0 0 0 0 -4.0556 -3.1899 0.3931 H 0 0 0 0 0 0 -3.8506 -1.7022 -1.5927 H 0 0 0 0 0 0 -1.9299 -0.1339 -1.7796 H 0 0 0 0 0 0 3.5470 2.6951 -1.2266 H 0 0 0 0 0 0 3.0132 5.4451 -0.5780 H 0 0 0 0 0 0 5.7115 3.1930 -1.6104 H 0 0 0 0 0 0 8.0425 3.5030 -0.8325 H 0 0 0 0 0 0 8.6053 5.3698 0.7188 H 0 0 0 0 0 0 4.4903 6.6193 0.7291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 M END > ZINC01032887 > 16.7199 > 9.16314e-05 > 1 > ZINC01032887-606 $$$$ ZINC01033298 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.1294 -0.8786 -1.7681 C 0 0 0 0 0 0 2.2137 -1.6817 -0.8962 C 0 0 0 0 0 0 1.1040 -1.2647 -0.2033 C 0 0 0 0 0 0 0.6184 -2.3868 0.4634 N 0 0 0 0 0 0 -0.4319 -2.5696 1.3229 C 0 0 0 0 0 0 -0.6891 -3.8200 1.8374 C 0 0 0 0 0 0 0.1301 -4.9177 1.4872 C 0 0 0 0 0 0 1.1949 -4.7409 0.6353 C 0 0 0 0 0 0 1.4746 -3.4584 0.0989 C 0 0 0 0 0 0 2.4343 -3.0413 -0.7206 N 0 0 0 0 0 0 0.4767 0.0508 -0.1225 C 0 0 0 0 0 0 -0.9051 0.2587 -0.2447 C 0 0 0 0 0 0 -1.3513 1.5859 -0.1731 C 0 0 0 0 0 0 -0.5043 2.6080 0.0078 N 0 0 0 0 0 0 0.7763 2.2949 0.0955 C 0 0 0 0 0 0 1.3147 1.0851 0.0393 N 0 0 0 0 0 0 1.8789 3.6677 0.3222 S 0 0 0 0 0 0 3.4710 2.9082 -0.1435 C 0 0 0 0 0 0 4.6430 3.8815 -0.2228 C 0 0 0 0 0 0 5.7020 3.4946 -0.7100 O 0 0 0 0 0 0 4.4279 5.1225 0.2488 N 0 0 0 0 0 0 5.3011 6.2415 0.3135 C 0 0 0 0 0 0 4.7136 7.5025 0.5546 C 0 0 0 0 0 0 5.5135 8.6583 0.6462 C 0 0 0 0 0 0 6.9094 8.5625 0.5045 C 0 0 0 0 0 0 7.5059 7.3100 0.2743 C 0 0 0 0 0 0 6.7090 6.1521 0.1819 C 0 0 0 0 0 0 7.6766 9.6735 0.5937 F 0 0 0 0 0 0 3.7996 -0.2644 -1.1666 H 0 0 0 0 0 0 3.7460 -1.5180 -2.4004 H 0 0 0 0 0 0 2.5689 -0.2104 -2.4217 H 0 0 0 0 0 0 -1.0214 -1.6972 1.5784 H 0 0 0 0 0 0 -1.5228 -3.9619 2.5210 H 0 0 0 0 0 0 -0.0729 -5.9044 1.8957 H 0 0 0 0 0 0 1.8429 -5.5647 0.3589 H 0 0 0 0 0 0 -1.5993 -0.5496 -0.4204 H 0 0 0 0 0 0 -2.3997 1.8279 -0.2660 H 0 0 0 0 0 0 3.7197 2.1242 0.5722 H 0 0 0 0 0 0 3.3611 2.4291 -1.1169 H 0 0 0 0 0 0 3.4763 5.2747 0.5530 H 0 0 0 0 0 0 3.6432 7.5972 0.6660 H 0 0 0 0 0 0 5.0602 9.6217 0.8256 H 0 0 0 0 0 0 8.5783 7.2385 0.1708 H 0 0 0 0 0 0 7.2041 5.2073 0.0163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01033298 > -114.547 > 0.000123764 > 1 > ZINC01033298-607 $$$$ ZINC01033298 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.8656 1.2444 0.4200 C 0 0 0 0 0 0 3.0755 -0.0113 0.6322 C 0 0 0 0 0 0 1.7573 -0.1905 0.2541 C 0 0 0 0 0 0 1.4771 -1.4863 0.6559 N 0 0 0 0 0 0 0.2677 -2.1451 0.5422 C 0 0 0 0 0 0 0.1790 -3.4404 1.0128 C 0 0 0 0 0 0 1.3127 -4.0623 1.6036 C 0 0 0 0 0 0 2.5022 -3.3689 1.7143 C 0 0 0 0 0 0 2.5165 -2.0740 1.2225 C 0 0 0 0 0 0 0.8206 0.7039 -0.4227 C 0 0 0 0 0 0 0.1097 0.3336 -1.5730 C 0 0 0 0 0 0 -0.6981 1.3245 -2.1496 C 0 0 0 0 0 0 -0.7962 2.5482 -1.6162 N 0 0 0 0 0 0 -0.0820 2.7729 -0.5285 C 0 0 0 0 0 0 0.7108 1.9259 0.1112 N 0 0 0 0 0 0 -0.1363 4.4215 0.1092 S 0 0 0 0 0 0 0.9053 5.1899 -1.1577 C 0 0 0 0 0 0 2.3142 4.6056 -1.1325 C 0 0 0 0 0 0 2.6333 3.7400 -1.9463 O 0 0 0 0 0 0 3.1104 5.0484 -0.1448 N 0 0 0 0 0 0 4.4467 4.6705 0.1463 C 0 0 0 0 0 0 4.8841 4.7874 1.4832 C 0 0 0 0 0 0 6.1957 4.4155 1.8375 C 0 0 0 0 0 0 7.0826 3.9366 0.8563 C 0 0 0 0 0 0 6.6634 3.8419 -0.4829 C 0 0 0 0 0 0 5.3525 4.2121 -0.8409 C 0 0 0 0 0 0 8.3350 3.5613 1.2020 F 0 0 0 0 0 0 3.4732 2.0586 1.0302 H 0 0 0 0 0 0 4.9178 1.1192 0.6745 H 0 0 0 0 0 0 3.8165 1.5719 -0.6195 H 0 0 0 0 0 0 -0.5644 -1.6024 0.0988 H 0 0 0 0 0 0 -0.7653 -3.9797 0.9355 H 0 0 0 0 0 0 1.2410 -5.0829 1.9765 H 0 0 0 0 0 0 3.3898 -3.8011 2.1672 H 0 0 0 0 0 0 0.2112 -0.6360 -2.0369 H 0 0 0 0 0 0 -1.2642 1.1326 -3.0491 H 0 0 0 0 0 0 0.4589 5.0223 -2.1388 H 0 0 0 0 0 0 0.9395 6.2677 -1.0015 H 0 0 0 0 0 0 2.6658 5.6659 0.5180 H 0 0 0 0 0 0 4.2170 5.1514 2.2514 H 0 0 0 0 0 0 6.5276 4.4980 2.8621 H 0 0 0 0 0 0 7.3525 3.4892 -1.2361 H 0 0 0 0 0 0 5.0611 4.1411 -1.8791 H 0 0 0 0 0 0 3.5218 -1.2001 1.2243 N 0 3 0 0 0 0 4.4533 -1.3439 1.5922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 44 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC01033298 > -91.0895 > 0.000182598 > 1 > ZINC01033298-608 $$$$ ZINC01034353 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -6.9449 0.0057 2.0213 C 0 0 0 0 0 0 -5.9490 0.5393 1.0117 C 0 0 0 0 0 0 -5.7551 -0.1124 -0.2277 C 0 0 0 0 0 0 -4.8215 0.3882 -1.1646 C 0 0 0 0 0 0 -4.0619 1.5441 -0.8780 C 0 0 0 0 0 0 -4.2736 2.1883 0.3581 C 0 0 0 0 0 0 -5.1915 1.6962 1.2800 C 0 0 0 0 0 0 -5.2324 2.5448 2.5239 C 0 0 0 0 0 0 -4.3531 3.7673 2.1731 C 0 0 0 0 0 0 -3.5927 3.4307 0.8703 C 0 0 0 0 0 0 -3.1663 2.0311 -1.7958 O 0 0 0 0 0 0 -1.8391 1.7238 -1.6166 C 0 0 0 0 0 0 -0.8957 2.7608 -1.4776 C 0 0 0 0 0 0 0.4508 2.4057 -1.2626 C 0 0 0 0 0 0 0.7938 1.0441 -1.2246 C 0 0 0 0 0 0 -0.2229 0.0894 -1.3956 C 0 0 0 0 0 0 -1.5128 0.4154 -1.5942 N 0 0 0 0 0 0 -1.3141 4.0380 -1.5287 N 0 0 0 0 0 0 -0.6702 5.4062 -0.7221 S 0 0 0 0 0 0 -1.7600 6.3897 -0.7443 O 0 0 0 0 0 0 -0.1171 4.8927 0.5390 O 0 0 0 0 0 0 0.6564 5.9520 -1.7952 C 0 0 0 0 0 0 1.9973 5.8427 -1.3751 C 0 0 0 0 0 0 3.0321 6.2666 -2.2343 C 0 0 0 0 0 0 2.7226 6.7962 -3.5033 C 0 0 0 0 0 0 1.3798 6.9055 -3.9171 C 0 0 0 0 0 0 0.3418 6.4829 -3.0612 C 0 0 0 0 0 0 3.7171 7.2003 -4.3258 F 0 0 0 0 0 0 -7.7491 0.7254 2.1748 H 0 0 0 0 0 0 -7.3872 -0.9323 1.6853 H 0 0 0 0 0 0 -6.4549 -0.1750 2.9782 H 0 0 0 0 0 0 -6.3179 -1.0023 -0.4684 H 0 0 0 0 0 0 -4.6768 -0.1227 -2.1050 H 0 0 0 0 0 0 -6.2527 2.8336 2.7778 H 0 0 0 0 0 0 -4.8108 1.9815 3.3570 H 0 0 0 0 0 0 -5.0081 4.6168 1.9761 H 0 0 0 0 0 0 -3.6880 4.0603 2.9859 H 0 0 0 0 0 0 -2.5431 3.2139 1.0728 H 0 0 0 0 0 0 -3.6483 4.2445 0.1472 H 0 0 0 0 0 0 1.2169 3.1533 -1.1312 H 0 0 0 0 0 0 1.8152 0.7342 -1.0629 H 0 0 0 0 0 0 0.0071 -0.9657 -1.3730 H 0 0 0 0 0 0 -2.3023 4.1331 -1.7148 H 0 0 0 0 0 0 2.2236 5.4394 -0.3986 H 0 0 0 0 0 0 4.0639 6.1897 -1.9241 H 0 0 0 0 0 0 1.1511 7.3144 -4.8904 H 0 0 0 0 0 0 -0.6924 6.5616 -3.3636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01034353 > -36.4667 > 0.000117638 > 1 > ZINC01034353-609 $$$$ ZINC01034867 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.0687 -4.6766 -4.5964 C 0 0 0 0 0 0 0.8376 -3.9746 -4.2463 N 0 0 0 0 0 0 -0.4063 -4.7122 -4.4475 C 0 0 0 0 0 0 -1.4671 -4.2433 -3.4415 C 0 0 0 0 0 0 -1.6518 -2.8354 -3.5469 O 0 0 0 0 0 0 -0.4889 -2.0946 -3.5564 C 0 0 0 0 0 0 0.7731 -2.6665 -3.8925 C 0 0 0 0 0 0 1.9309 -1.8527 -3.8614 C 0 0 0 0 0 0 1.8374 -0.4897 -3.5182 C 0 0 0 0 0 0 0.5817 0.0657 -3.2143 C 0 0 0 0 0 0 -0.5776 -0.7284 -3.2316 C 0 0 0 0 0 0 0.4539 1.7874 -2.7472 S 0 0 0 0 0 0 -0.3586 2.4935 -3.7455 O 0 0 0 0 0 0 1.7901 2.2735 -2.3746 O 0 0 0 0 0 0 -0.4765 1.7236 -1.3133 N 0 0 1 0 0 0 0.1211 1.1706 -0.1037 C 0 0 0 0 0 0 -0.6560 1.5841 1.1288 C 0 0 0 0 0 0 -0.1101 2.5043 2.0452 C 0 0 0 0 0 0 -0.8463 2.8895 3.1827 C 0 0 0 0 0 0 -2.1356 2.3654 3.4266 C 0 0 0 0 0 0 -2.6764 1.4505 2.4941 C 0 0 0 0 0 0 -1.9448 1.0628 1.3546 C 0 0 0 0 0 0 -2.8875 2.7852 4.6100 C 0 0 0 0 0 0 -2.7689 3.9448 5.3361 C 0 0 0 0 0 0 -3.6663 4.0091 6.4426 C 0 0 0 0 0 0 -4.4573 2.8958 6.5503 C 0 0 0 0 0 0 -4.1157 1.7418 5.2914 S 0 0 0 0 0 0 2.7744 -4.6493 -3.7652 H 0 0 0 0 0 0 1.8884 -5.7239 -4.8412 H 0 0 0 0 0 0 2.5401 -4.2126 -5.4639 H 0 0 0 0 0 0 -0.7586 -4.5448 -5.4663 H 0 0 0 0 0 0 -0.2473 -5.7852 -4.3340 H 0 0 0 0 0 0 -2.4172 -4.7437 -3.6297 H 0 0 0 0 0 0 -1.1692 -4.4947 -2.4224 H 0 0 0 0 0 0 2.9016 -2.2561 -4.1051 H 0 0 0 0 0 0 2.7199 0.1330 -3.4931 H 0 0 0 0 0 0 -1.5311 -0.2851 -2.9865 H 0 0 0 0 0 0 -0.9538 2.6078 -1.1481 H 0 0 0 0 0 0 0.1540 0.0828 -0.1766 H 0 0 0 0 0 0 1.1539 1.5125 -0.0153 H 0 0 0 0 0 0 0.8736 2.9209 1.8820 H 0 0 0 0 0 0 -0.4081 3.5903 3.8774 H 0 0 0 0 0 0 -3.6658 1.0435 2.6397 H 0 0 0 0 0 0 -2.3784 0.3671 0.6505 H 0 0 0 0 0 0 -2.0805 4.7468 5.1133 H 0 0 0 0 0 0 -3.6982 4.8586 7.1097 H 0 0 0 0 0 0 -5.2174 2.6797 7.2873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 M END > ZINC01034867 > -3.49435 > 0.000107896 > 1 > 15_R_12_16_38 > 15_R_12_16_38 > ZINC01034867-610 $$$$ ZINC01034872 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.7074 4.2037 6.3105 C 0 0 0 0 0 0 -2.8474 4.0833 5.1794 C 0 0 0 0 0 0 -2.8931 2.8415 4.5946 C 0 0 0 0 0 0 -4.0043 1.7896 5.4434 S 0 0 0 0 0 0 -4.3974 3.0509 6.5783 C 0 0 0 0 0 0 -2.1508 2.3488 3.4334 C 0 0 0 0 0 0 -2.6437 1.2899 2.6365 C 0 0 0 0 0 0 -1.9232 0.8322 1.5160 C 0 0 0 0 0 0 -0.6925 1.4260 1.1755 C 0 0 0 0 0 0 -0.1967 2.4905 1.9534 C 0 0 0 0 0 0 -0.9216 2.9449 3.0724 C 0 0 0 0 0 0 0.0730 0.9459 -0.0388 C 0 0 0 0 0 0 -0.4151 1.5922 -1.2510 N 0 0 2 0 0 0 0.6267 1.7277 -2.6008 S 0 0 0 0 0 0 -0.1047 2.4870 -3.6227 O 0 0 0 0 0 0 1.9285 2.1902 -2.0989 O 0 0 0 0 0 0 0.7902 0.0327 -3.1460 C 0 0 0 0 0 0 2.0659 -0.5283 -3.3356 C 0 0 0 0 0 0 2.1754 -1.8757 -3.7302 C 0 0 0 0 0 0 1.0205 -2.6557 -3.9475 C 0 0 0 0 0 0 -0.2645 -2.0820 -3.7490 C 0 0 0 0 0 0 -0.3690 -0.7389 -3.3390 C 0 0 0 0 0 0 -1.4291 -2.7964 -3.8744 O 0 0 0 0 0 0 -1.6725 -3.3519 -5.1558 C 0 0 0 0 0 0 -0.8738 -4.6391 -5.3657 C 0 0 0 0 0 0 0.6256 -4.3770 -5.5145 C 0 0 0 0 0 0 1.2045 -3.9722 -4.2852 O 0 0 0 0 0 0 -3.7872 5.1195 6.8785 H 0 0 0 0 0 0 -2.2374 4.9064 4.8372 H 0 0 0 0 0 0 -5.1098 2.8617 7.3683 H 0 0 0 0 0 0 -3.5886 0.8237 2.8724 H 0 0 0 0 0 0 -2.3222 0.0271 0.9158 H 0 0 0 0 0 0 0.7403 2.9636 1.6958 H 0 0 0 0 0 0 -0.5210 3.7562 3.6614 H 0 0 0 0 0 0 -0.0142 -0.1366 -0.1414 H 0 0 0 0 0 0 1.1336 1.1640 0.0982 H 0 0 0 0 0 0 -0.8830 2.4765 -1.0615 H 0 0 0 0 0 0 2.9489 0.0719 -3.1693 H 0 0 0 0 0 0 3.1513 -2.3191 -3.8644 H 0 0 0 0 0 0 -1.3374 -0.2925 -3.1679 H 0 0 0 0 0 0 -1.4647 -2.6240 -5.9424 H 0 0 0 0 0 0 -2.7377 -3.5757 -5.2177 H 0 0 0 0 0 0 -1.2330 -5.1272 -6.2718 H 0 0 0 0 0 0 -1.0564 -5.3353 -4.5466 H 0 0 0 0 0 0 0.8235 -3.6439 -6.2989 H 0 0 0 0 0 0 1.1224 -5.2975 -5.8216 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01034872 > -11.6784 > 0.000103454 > 1 > 13_R_14_12_37 > 13_R_14_12_37 > ZINC01034872-611 $$$$ ZINC01035140 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.7158 4.2465 -2.0479 C 0 0 0 0 0 0 4.8925 3.2874 -1.2537 C 0 0 0 0 0 0 3.5539 3.0516 -1.1147 C 0 0 0 0 0 0 3.4343 2.0041 -0.1548 C 0 0 0 0 0 0 4.6474 1.6056 0.2122 N 0 0 0 0 0 0 5.5704 2.4141 -0.4667 O 0 0 0 0 0 0 2.2626 1.3252 0.4102 C 0 0 0 0 0 0 1.2229 2.0536 1.0270 C 0 0 0 0 0 0 0.1037 1.3877 1.5648 C 0 0 0 0 0 0 0.0192 -0.0162 1.4957 C 0 0 0 0 0 0 1.0562 -0.7526 0.8916 C 0 0 0 0 0 0 2.1732 -0.0830 0.3534 C 0 0 0 0 0 0 2.4466 3.7765 -1.8106 C 0 0 0 0 0 0 1.4229 4.1180 -1.2273 O 0 0 0 0 0 0 2.6460 4.0066 -3.1108 N 0 0 0 0 0 0 1.7202 4.7309 -3.9686 C 0 0 0 0 0 0 2.1155 4.5391 -5.4377 C 0 0 1 0 0 0 2.0276 3.4822 -5.6969 H 0 0 0 0 0 0 1.2466 5.3726 -6.3979 C 0 0 0 0 0 0 1.6322 5.1049 -7.7412 O 0 0 0 0 0 0 2.9910 5.1218 -7.9572 C 0 0 0 0 0 0 3.4701 5.2069 -9.2785 C 0 0 0 0 0 0 4.8554 5.2424 -9.5304 C 0 0 0 0 0 0 5.7677 5.1911 -8.4586 C 0 0 0 0 0 0 5.2949 5.0941 -7.1354 C 0 0 0 0 0 0 3.9111 5.0459 -6.8783 C 0 0 0 0 0 0 3.4789 4.9342 -5.5768 O 0 0 0 0 0 0 5.2431 5.2279 -2.0860 H 0 0 0 0 0 0 6.7035 4.3686 -1.6027 H 0 0 0 0 0 0 5.8487 3.8897 -3.0689 H 0 0 0 0 0 0 1.2852 3.1303 1.0909 H 0 0 0 0 0 0 -0.6878 1.9563 2.0310 H 0 0 0 0 0 0 -0.8381 -0.5274 1.9095 H 0 0 0 0 0 0 0.9976 -1.8302 0.8429 H 0 0 0 0 0 0 2.9719 -0.6487 -0.1047 H 0 0 0 0 0 0 3.4991 3.6844 -3.5408 H 0 0 0 0 0 0 0.6999 4.3789 -3.8040 H 0 0 0 0 0 0 1.7432 5.7882 -3.7002 H 0 0 0 0 0 0 0.1931 5.1180 -6.2800 H 0 0 0 0 0 0 1.3469 6.4392 -6.1911 H 0 0 0 0 0 0 2.7698 5.2538 -10.0995 H 0 0 0 0 0 0 5.2169 5.3133 -10.5462 H 0 0 0 0 0 0 6.8304 5.2226 -8.6515 H 0 0 0 0 0 0 5.9956 5.0487 -6.3152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC01035140 > 17_S_27_19_16_18 > 3.99571 > 9.68504e-05 > 1 > 17_S_27_19_16_18 > 17_S_27_19_16_18 > ZINC01035140-612 $$$$ ZINC01035725 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -12.4548 6.2470 1.1865 C 0 0 0 0 0 0 -10.9890 6.2252 0.8765 C 0 0 0 0 0 0 -10.0066 5.2960 1.3197 C 0 0 0 0 0 0 -8.8634 5.7590 0.7307 C 0 0 0 0 0 0 -9.1591 6.8954 0.0010 N 0 0 0 0 0 0 -10.4824 7.1617 0.0854 N 0 0 0 0 0 0 -8.3113 7.7226 -0.7761 C 0 0 0 0 0 0 -7.0448 8.1163 -0.2884 C 0 0 0 0 0 0 -6.2038 8.9297 -1.0731 C 0 0 0 0 0 0 -6.6265 9.3595 -2.3460 C 0 0 0 0 0 0 -7.8935 8.9815 -2.8314 C 0 0 0 0 0 0 -8.7348 8.1682 -2.0468 C 0 0 0 0 0 0 -7.6183 5.2216 0.7716 N 0 0 0 0 0 0 -7.1308 4.2388 1.5445 C 0 0 0 0 0 0 -7.7850 3.6260 2.3850 O 0 0 0 0 0 0 -5.6587 3.8827 1.3411 C 0 0 0 0 0 0 -4.7483 5.0060 0.2216 S 0 0 0 0 0 0 -3.1810 4.2175 0.2601 C 0 0 0 0 0 0 -2.1769 4.6936 -0.4892 N 0 0 0 0 0 0 -2.2580 5.4931 -1.0933 H 0 0 0 0 0 0 -1.0780 3.8862 -0.2604 C 0 0 0 0 0 0 0.2442 3.8682 -0.7384 C 0 0 0 0 0 0 1.1211 2.8671 -0.2740 C 0 0 0 0 0 0 0.6710 1.9038 0.6544 C 0 0 0 0 0 0 -0.6591 1.9322 1.1269 C 0 0 0 0 0 0 -1.5551 2.9237 0.6771 C 0 0 0 0 0 0 -2.8839 3.1481 0.9938 N 0 0 0 0 0 0 -12.7396 7.1870 1.6590 H 0 0 0 0 0 0 -13.0473 6.1369 0.2783 H 0 0 0 0 0 0 -12.7276 5.4376 1.8634 H 0 0 0 0 0 0 -10.1306 4.4309 1.9549 H 0 0 0 0 0 0 -6.7200 7.8122 0.6960 H 0 0 0 0 0 0 -5.2385 9.2326 -0.6938 H 0 0 0 0 0 0 -5.9844 9.9881 -2.9464 H 0 0 0 0 0 0 -8.2246 9.3183 -3.8031 H 0 0 0 0 0 0 -9.7093 7.8822 -2.4169 H 0 0 0 0 0 0 -6.9420 5.6365 0.1467 H 0 0 0 0 0 0 -5.6056 2.8658 0.9510 H 0 0 0 0 0 0 -5.1691 3.8753 2.3157 H 0 0 0 0 0 0 0.5880 4.6050 -1.4484 H 0 0 0 0 0 0 2.1430 2.8347 -0.6287 H 0 0 0 0 0 0 1.3495 1.1385 1.0065 H 0 0 0 0 0 0 -1.0059 1.1971 1.8366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC01035725 > -35.3677 > 8.03468e-05 > 1 > ZINC01035725-613 $$$$ ZINC01035725 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -10.5993 3.8022 -0.5200 C 0 0 0 0 0 0 -9.5716 4.8352 -0.1685 C 0 0 0 0 0 0 -8.2706 4.6435 0.3781 C 0 0 0 0 0 0 -7.7950 5.9220 0.4832 C 0 0 0 0 0 0 -8.7677 6.8013 0.0492 N 0 0 0 0 0 0 -9.8488 6.1144 -0.3757 N 0 0 0 0 0 0 -8.7439 8.2137 -0.0231 C 0 0 0 0 0 0 -8.3379 8.9809 1.0915 C 0 0 0 0 0 0 -8.3032 10.3869 1.0070 C 0 0 0 0 0 0 -8.6780 11.0303 -0.1886 C 0 0 0 0 0 0 -9.0973 10.2692 -1.2971 C 0 0 0 0 0 0 -9.1342 8.8635 -1.2132 C 0 0 0 0 0 0 -6.5758 6.3430 0.9100 N 0 0 0 0 0 0 -5.5153 5.6167 1.2929 C 0 0 0 0 0 0 -5.4585 4.3847 1.2855 O 0 0 0 0 0 0 -4.2635 6.3902 1.7015 C 0 0 0 0 0 0 -3.0055 6.4474 0.3856 S 0 0 0 0 0 0 -2.4268 4.8046 0.0989 C 0 0 0 0 0 0 -3.0786 3.6446 0.3636 N 0 0 0 0 0 0 -4.0281 3.6272 0.7539 H 0 0 0 0 0 0 -2.2889 2.5648 -0.0163 C 0 0 0 0 0 0 -2.5077 1.1922 0.0480 C 0 0 0 0 0 0 -1.4721 0.3648 -0.4383 C 0 0 0 0 0 0 -0.2798 0.9087 -0.9621 C 0 0 0 0 0 0 -0.0700 2.3041 -1.0238 C 0 0 0 0 0 0 -1.0977 3.1100 -0.5413 C 0 0 0 0 0 0 -11.5285 3.9756 0.0234 H 0 0 0 0 0 0 -10.8296 3.8265 -1.5853 H 0 0 0 0 0 0 -10.2541 2.7979 -0.2758 H 0 0 0 0 0 0 -7.7862 3.7143 0.6367 H 0 0 0 0 0 0 -8.0809 8.4982 2.0227 H 0 0 0 0 0 0 -8.0055 10.9761 1.8628 H 0 0 0 0 0 0 -8.6606 12.1095 -0.2517 H 0 0 0 0 0 0 -9.4005 10.7631 -2.2094 H 0 0 0 0 0 0 -9.4664 8.2798 -2.0603 H 0 0 0 0 0 0 -6.4645 7.3464 0.9068 H 0 0 0 0 0 0 -3.8312 5.9261 2.5889 H 0 0 0 0 0 0 -4.5259 7.4109 1.9827 H 0 0 0 0 0 0 -3.4178 0.7624 0.4461 H 0 0 0 0 0 0 -1.5928 -0.7121 -0.4107 H 0 0 0 0 0 0 0.4893 0.2367 -1.3254 H 0 0 0 0 0 0 0.8502 2.7019 -1.4308 H 0 0 0 0 0 0 -1.2256 4.4956 -0.4555 N 0 3 0 0 0 0 -0.5547 5.1929 -0.7512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC01035725 > -8.72032 > 9.88479e-05 > 1 > ZINC01035725-614 $$$$ ZINC01039194 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.0947 8.8264 1.2879 C 0 0 0 0 0 0 -0.9080 8.5844 0.2610 N 0 0 0 0 0 0 -1.3970 7.4081 -0.1904 C 0 0 0 0 0 0 -2.3227 7.5476 -1.1436 N 0 0 0 0 0 0 -2.4458 8.9022 -1.3428 N 0 0 0 0 0 0 -1.5861 9.4718 -0.4966 C 0 0 0 0 0 0 -1.3342 11.2131 -0.3603 S 0 0 0 0 0 0 -2.6786 11.7891 -1.4571 C 0 0 0 0 0 0 -2.8065 13.3085 -1.5671 C 0 0 0 0 0 0 -3.8394 13.7859 -2.0293 O 0 0 0 0 0 0 -1.7560 14.0296 -1.1371 N 0 0 0 0 0 0 -1.5614 15.4373 -1.1061 C 0 0 0 0 0 0 -0.4983 15.9223 -0.3136 C 0 0 0 0 0 0 -0.2302 17.3030 -0.2412 C 0 0 0 0 0 0 -1.0203 18.2133 -0.9674 C 0 0 0 0 0 0 -2.0761 17.7396 -1.7683 C 0 0 0 0 0 0 -2.3457 16.3591 -1.8418 C 0 0 0 0 0 0 -0.9463 6.0750 0.3402 C 0 0 1 0 0 0 -0.0261 6.1996 0.9113 H 0 0 0 0 0 0 -2.0117 5.3942 1.2160 C 0 0 0 0 0 0 -1.4908 4.1708 1.7273 O 0 0 0 0 0 0 -0.8605 3.3875 0.7869 C 0 0 0 0 0 0 -0.6097 2.0343 1.0846 C 0 0 0 0 0 0 0.0191 1.2036 0.1366 C 0 0 0 0 0 0 0.4008 1.7259 -1.1144 C 0 0 0 0 0 0 0.1634 3.0815 -1.4140 C 0 0 0 0 0 0 -0.4530 3.9200 -0.4655 C 0 0 0 0 0 0 -0.6573 5.2436 -0.7805 O 0 0 0 0 0 0 1.0815 8.5670 0.9035 H 0 0 0 0 0 0 0.1008 9.8726 1.5921 H 0 0 0 0 0 0 -0.1201 8.2216 2.1691 H 0 0 0 0 0 0 -2.5252 11.3893 -2.4601 H 0 0 0 0 0 0 -3.6283 11.3910 -1.0972 H 0 0 0 0 0 0 -1.0233 13.4679 -0.7294 H 0 0 0 0 0 0 0.1193 15.2396 0.2514 H 0 0 0 0 0 0 0.5824 17.6643 0.3720 H 0 0 0 0 0 0 -0.8161 19.2731 -0.9130 H 0 0 0 0 0 0 -2.6822 18.4344 -2.3313 H 0 0 0 0 0 0 -3.1565 16.0330 -2.4756 H 0 0 0 0 0 0 -2.9221 5.2021 0.6457 H 0 0 0 0 0 0 -2.2842 6.0365 2.0536 H 0 0 0 0 0 0 -0.9111 1.6313 2.0403 H 0 0 0 0 0 0 0.2025 0.1642 0.3677 H 0 0 0 0 0 0 0.8773 1.0878 -1.8448 H 0 0 0 0 0 0 0.4593 3.4834 -2.3720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC01039194 > 18_S_28_20_3_19 > 8.14949 > 0.000110714 > 1 > 18_S_28_20_3_19 > 18_S_28_20_3_19 > ZINC01039194-615 $$$$ ZINC01039985 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -9.5370 0.6812 -2.0264 C 0 0 0 0 0 0 -8.1765 1.2920 -1.7577 C 0 0 0 0 0 0 -7.8062 2.5101 -2.3634 C 0 0 0 0 0 0 -6.5397 3.0703 -2.1082 C 0 0 0 0 0 0 -5.6348 2.4257 -1.2382 C 0 0 0 0 0 0 -6.0069 1.1974 -0.6404 C 0 0 0 0 0 0 -7.2724 0.6366 -0.8975 C 0 0 0 0 0 0 -7.6180 -0.5390 -0.3208 F 0 0 0 0 0 0 -4.3685 3.0378 -1.0423 N 0 0 0 0 0 0 -3.5740 2.9868 0.0423 C 0 0 0 0 0 0 -3.7963 2.2915 1.0320 O 0 0 0 0 0 0 -2.3354 3.8394 -0.0308 C 0 0 0 0 0 0 -1.0347 3.3006 0.1891 C 0 0 0 0 0 0 -0.7946 1.9319 0.4820 C 0 0 0 0 0 0 0.5143 1.4575 0.6837 C 0 0 0 0 0 0 1.6020 2.3413 0.5911 C 0 0 0 0 0 0 1.3739 3.6969 0.2939 C 0 0 0 0 0 0 0.0700 4.1914 0.0888 C 0 0 0 0 0 0 -0.1027 5.4978 -0.2088 N 0 0 0 0 0 0 -1.3185 6.0080 -0.4031 N 0 0 0 0 0 0 -2.4209 5.2322 -0.3064 C 0 0 0 0 0 0 -3.6826 5.9678 -0.5361 C 0 0 0 0 0 0 -3.9165 6.6111 -1.7722 C 0 0 0 0 0 0 -5.1298 7.2828 -2.0194 C 0 0 0 0 0 0 -6.1261 7.3221 -1.0263 C 0 0 0 0 0 0 -5.9021 6.6977 0.2147 C 0 0 0 0 0 0 -4.6859 6.0302 0.4578 C 0 0 0 0 0 0 -10.0841 0.5579 -1.0912 H 0 0 0 0 0 0 -10.1343 1.3038 -2.6925 H 0 0 0 0 0 0 -9.4232 -0.3012 -2.4855 H 0 0 0 0 0 0 -8.4908 3.0207 -3.0250 H 0 0 0 0 0 0 -6.2769 4.0082 -2.5775 H 0 0 0 0 0 0 -5.3358 0.6629 0.0151 H 0 0 0 0 0 0 -4.0877 3.6955 -1.7521 H 0 0 0 0 0 0 -1.6013 1.2188 0.5640 H 0 0 0 0 0 0 0.6816 0.4141 0.9119 H 0 0 0 0 0 0 2.6094 1.9831 0.7462 H 0 0 0 0 0 0 2.2108 4.3756 0.2192 H 0 0 0 0 0 0 -3.1504 6.5921 -2.5349 H 0 0 0 0 0 0 -5.2923 7.7741 -2.9681 H 0 0 0 0 0 0 -7.0566 7.8398 -1.2115 H 0 0 0 0 0 0 -6.6613 6.7329 0.9832 H 0 0 0 0 0 0 -4.5231 5.5550 1.4153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01039985 > 38.9141 > 8.21162e-05 > 1 > ZINC01039985-616 $$$$ ZINC01040027 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.0458 10.0652 2.0541 C 0 0 0 0 0 0 1.7231 8.4083 1.7594 S 0 0 0 0 0 0 0.5599 7.5144 0.7746 C 0 0 0 0 0 0 -0.4075 8.1810 -0.0051 C 0 0 0 0 0 0 -1.3128 7.4375 -0.7865 C 0 0 0 0 0 0 -1.2502 6.0308 -0.7966 C 0 0 0 0 0 0 -0.2802 5.3543 -0.0225 C 0 0 0 0 0 0 0.6211 6.1078 0.7650 C 0 0 0 0 0 0 -0.2034 3.9276 -0.0448 N 0 0 0 0 0 0 0.9793 3.3692 -0.3961 C 0 0 0 0 0 0 1.2473 2.0408 -0.3748 C 0 0 0 0 0 0 0.1682 1.1238 0.0850 C 0 0 0 0 0 0 0.3509 -0.0954 0.1508 O 0 0 0 0 0 0 -1.0163 1.7427 0.3989 N 0 0 0 0 0 0 -1.2327 3.1087 0.3533 C 0 0 0 0 0 0 -2.3274 3.5952 0.6483 O 0 0 0 0 0 0 -2.0931 0.8928 0.9533 C 0 0 0 0 0 0 -2.0266 0.7694 2.4692 C 0 0 0 0 0 0 -1.2494 -0.2464 3.0648 C 0 0 0 0 0 0 -1.1733 -0.3503 4.4671 C 0 0 0 0 0 0 -1.8734 0.5614 5.2806 C 0 0 0 0 0 0 -2.6495 1.5773 4.6903 C 0 0 0 0 0 0 -2.7258 1.6813 3.2879 C 0 0 0 0 0 0 2.5484 1.8025 -0.8272 N 0 0 0 0 0 0 2.2512 4.9872 -1.0486 H 0 0 0 0 0 0 3.0060 3.0215 -1.1140 C 0 0 0 0 0 0 2.1140 3.9983 -0.8910 N 0 0 0 0 0 0 1.6768 10.6043 2.7608 H 0 0 0 0 0 0 1.0073 10.6391 1.1284 H 0 0 0 0 0 0 0.0413 9.9990 2.4727 H 0 0 0 0 0 0 -0.4662 9.2582 -0.0166 H 0 0 0 0 0 0 -2.0583 7.9467 -1.3798 H 0 0 0 0 0 0 -1.9533 5.4725 -1.3988 H 0 0 0 0 0 0 1.3599 5.6081 1.3751 H 0 0 0 0 0 0 -3.0789 1.2681 0.6724 H 0 0 0 0 0 0 -2.0760 -0.1092 0.5199 H 0 0 0 0 0 0 -0.7063 -0.9495 2.4483 H 0 0 0 0 0 0 -0.5766 -1.1301 4.9178 H 0 0 0 0 0 0 -1.8148 0.4815 6.3563 H 0 0 0 0 0 0 -3.1864 2.2784 5.3126 H 0 0 0 0 0 0 -3.3210 2.4668 2.8433 H 0 0 0 0 0 0 4.0003 3.2019 -1.4978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 26 2 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC01040027 > 45.7746 > 4.49805e-05 > 1 > ZINC01040027-617 $$$$ ZINC01040027 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.0641 10.1813 1.8632 C 0 0 0 0 0 0 1.7020 8.4970 1.6346 S 0 0 0 0 0 0 0.5188 7.5930 0.6884 C 0 0 0 0 0 0 -0.4298 8.2429 -0.1261 C 0 0 0 0 0 0 -1.3414 7.4810 -0.8820 C 0 0 0 0 0 0 -1.2995 6.0739 -0.8375 C 0 0 0 0 0 0 -0.3449 5.4141 -0.0291 C 0 0 0 0 0 0 0.5555 6.1873 0.7406 C 0 0 0 0 0 0 -0.2709 3.9877 -0.0062 N 0 0 0 0 0 0 0.9930 3.4241 -0.2988 C 0 0 0 0 0 0 1.1744 2.0987 -0.2437 C 0 0 0 0 0 0 0.0628 1.1935 0.1338 C 0 0 0 0 0 0 0.2837 -0.0166 0.1598 O 0 0 0 0 0 0 -1.1218 1.8149 0.4082 N 0 0 0 0 0 0 -1.3233 3.1815 0.3594 C 0 0 0 0 0 0 -2.4121 3.6811 0.6371 O 0 0 0 0 0 0 -2.2037 0.9645 0.9490 C 0 0 0 0 0 0 -2.0473 0.7170 2.4419 C 0 0 0 0 0 0 -1.4487 -0.4730 2.9079 C 0 0 0 0 0 0 -1.2848 -0.6887 4.2898 C 0 0 0 0 0 0 -1.7185 0.2834 5.2114 C 0 0 0 0 0 0 -2.3187 1.4708 4.7506 C 0 0 0 0 0 0 -2.4829 1.6876 3.3690 C 0 0 0 0 0 0 2.4635 1.8155 -0.5837 N 0 0 0 0 0 0 2.8573 0.8775 -0.6118 H 0 0 0 0 0 0 3.0859 2.9824 -0.8637 C 0 0 0 0 0 0 1.7105 10.7355 2.5443 H 0 0 0 0 0 0 1.0335 10.7191 0.9156 H 0 0 0 0 0 0 0.0605 10.1581 2.2890 H 0 0 0 0 0 0 -0.4721 9.3205 -0.1814 H 0 0 0 0 0 0 -2.0770 7.9797 -1.4979 H 0 0 0 0 0 0 -2.0127 5.5111 -1.4247 H 0 0 0 0 0 0 1.2745 5.7173 1.3958 H 0 0 0 0 0 0 -3.1941 1.3874 0.7681 H 0 0 0 0 0 0 -2.2381 0.0041 0.4298 H 0 0 0 0 0 0 -1.1148 -1.2286 2.2105 H 0 0 0 0 0 0 -0.8329 -1.6040 4.6451 H 0 0 0 0 0 0 -1.6001 0.1140 6.2723 H 0 0 0 0 0 0 -2.6616 2.2117 5.4590 H 0 0 0 0 0 0 -2.9549 2.5989 3.0284 H 0 0 0 0 0 0 4.1163 3.0984 -1.1676 H 0 0 0 0 0 0 2.1831 3.9786 -0.7004 N 0 3 0 0 0 0 2.3547 4.9706 -0.8469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 2 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC01040027 > 38.2467 > 8.49505e-05 > 1 > ZINC01040027-618 $$$$ ZINC01040046 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.7499 10.4666 -1.5623 C 0 0 0 0 0 0 -0.0193 9.9217 0.0061 S 0 0 0 0 0 0 -0.0035 8.1558 0.0075 C 0 0 0 0 0 0 0.9282 7.4843 0.8213 C 0 0 0 0 0 0 0.9623 6.0769 0.8469 C 0 0 0 0 0 0 0.0574 5.3300 0.0605 C 0 0 0 0 0 0 -0.8784 6.0083 -0.7538 C 0 0 0 0 0 0 -0.9093 7.4160 -0.7804 C 0 0 0 0 0 0 0.0769 3.9049 0.0977 N 0 0 0 0 0 0 -1.0522 3.2764 0.4987 C 0 0 0 0 0 0 -1.2394 1.9344 0.4861 C 0 0 0 0 0 0 -0.1262 1.0853 -0.0219 C 0 0 0 0 0 0 -0.2387 -0.1422 -0.0888 O 0 0 0 0 0 0 1.0058 1.7755 -0.3790 N 0 0 0 0 0 0 1.1402 3.1523 -0.3376 C 0 0 0 0 0 0 2.1909 3.7068 -0.6693 O 0 0 0 0 0 0 2.1101 0.9944 -0.9785 C 0 0 0 0 0 0 1.9974 0.8795 -2.4924 C 0 0 0 0 0 0 1.2506 -0.1687 -3.0705 C 0 0 0 0 0 0 1.1319 -0.2660 -4.4703 C 0 0 0 0 0 0 1.7587 0.6847 -5.2987 C 0 0 0 0 0 0 2.5042 1.7330 -4.7259 C 0 0 0 0 0 0 2.6231 1.8304 -3.3260 C 0 0 0 0 0 0 -2.5033 1.6191 0.9935 N 0 0 0 0 0 0 -2.3801 4.8156 1.2224 H 0 0 0 0 0 0 -3.0185 2.8085 1.3069 C 0 0 0 0 0 0 -2.1978 3.8373 1.0461 N 0 0 0 0 0 0 -0.6544 11.5480 -1.6604 H 0 0 0 0 0 0 -0.2392 9.9992 -2.4045 H 0 0 0 0 0 0 -1.8093 10.2151 -1.6057 H 0 0 0 0 0 0 1.6235 8.0509 1.4234 H 0 0 0 0 0 0 1.6885 5.5747 1.4698 H 0 0 0 0 0 0 -1.5697 5.4503 -1.3691 H 0 0 0 0 0 0 -1.6323 7.9143 -1.4067 H 0 0 0 0 0 0 3.0810 1.4258 -0.7278 H 0 0 0 0 0 0 2.1673 -0.0103 -0.5550 H 0 0 0 0 0 0 0.7645 -0.9026 -2.4424 H 0 0 0 0 0 0 0.5594 -1.0712 -4.9076 H 0 0 0 0 0 0 1.6681 0.6094 -6.3726 H 0 0 0 0 0 0 2.9857 2.4637 -5.3595 H 0 0 0 0 0 0 3.1946 2.6405 -2.8945 H 0 0 0 0 0 0 -4.0019 2.9283 1.7393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 26 2 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC01040046 > 41.5474 > 9.03016e-05 > 1 > ZINC01040046-619 $$$$ ZINC01040046 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.4172 10.5730 -1.4533 C 0 0 0 0 0 0 -0.2835 9.9616 0.2496 S 0 0 0 0 0 0 -0.1638 8.2074 0.1539 C 0 0 0 0 0 0 0.7339 7.5328 1.0017 C 0 0 0 0 0 0 0.8329 6.1293 0.9534 C 0 0 0 0 0 0 0.0223 5.3930 0.0607 C 0 0 0 0 0 0 -0.8773 6.0746 -0.7916 C 0 0 0 0 0 0 -0.9681 7.4792 -0.7449 C 0 0 0 0 0 0 0.0875 3.9725 0.0420 N 0 0 0 0 0 0 -1.0864 3.2967 0.4366 C 0 0 0 0 0 0 -1.1397 1.9595 0.4095 C 0 0 0 0 0 0 0.0249 1.1615 -0.0458 C 0 0 0 0 0 0 -0.0780 -0.0645 -0.0496 O 0 0 0 0 0 0 1.1199 1.8920 -0.4116 N 0 0 0 0 0 0 1.1883 3.2723 -0.3866 C 0 0 0 0 0 0 2.1994 3.8771 -0.7384 O 0 0 0 0 0 0 2.2389 1.1462 -1.0253 C 0 0 0 0 0 0 2.0082 0.8827 -2.5058 C 0 0 0 0 0 0 1.4727 -0.3504 -2.9347 C 0 0 0 0 0 0 1.2394 -0.5827 -4.3040 C 0 0 0 0 0 0 1.5404 0.4160 -5.2497 C 0 0 0 0 0 0 2.0772 1.6468 -4.8260 C 0 0 0 0 0 0 2.3106 1.8801 -3.4571 C 0 0 0 0 0 0 -2.3642 1.5600 0.8553 N 0 0 0 0 0 0 -2.6601 0.5890 0.9284 H 0 0 0 0 0 0 -3.0732 2.6672 1.1720 C 0 0 0 0 0 0 -0.3758 11.6625 -1.4613 H 0 0 0 0 0 0 0.4062 10.1952 -2.0599 H 0 0 0 0 0 0 -1.3588 10.2667 -1.9077 H 0 0 0 0 0 0 1.3538 8.0971 1.6846 H 0 0 0 0 0 0 1.5383 5.6311 1.6038 H 0 0 0 0 0 0 -1.4886 5.5361 -1.5017 H 0 0 0 0 0 0 -1.6557 7.9959 -1.3982 H 0 0 0 0 0 0 3.1938 1.6627 -0.9073 H 0 0 0 0 0 0 2.3989 0.1941 -0.5144 H 0 0 0 0 0 0 1.2421 -1.1271 -2.2189 H 0 0 0 0 0 0 0.8370 -1.5309 -4.6314 H 0 0 0 0 0 0 1.3696 0.2342 -6.3014 H 0 0 0 0 0 0 2.3192 2.4085 -5.5536 H 0 0 0 0 0 0 2.7333 2.8254 -3.1453 H 0 0 0 0 0 0 -4.0813 2.6882 1.5605 H 0 0 0 0 0 0 -2.2887 3.7432 0.9237 N 0 3 0 0 0 0 -2.5389 4.7168 1.0793 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 2 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC01040046 > 35.8478 > 9.87289e-05 > 1 > ZINC01040046-620 $$$$ ZINC01040130 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.2505 1.3113 2.8400 C 0 0 0 0 0 0 1.6228 0.1134 3.5331 C 0 0 0 0 0 0 2.0468 -1.1861 3.1835 C 0 0 0 0 0 0 1.4859 -2.3135 3.8132 C 0 0 0 0 0 0 0.4947 -2.1499 4.7985 C 0 0 0 0 0 0 0.0637 -0.8582 5.1531 C 0 0 0 0 0 0 0.6192 0.2767 4.5217 C 0 0 0 0 0 0 0.1820 1.5707 4.9199 N 0 0 0 0 0 0 0.6270 2.0291 6.1097 C 0 0 0 0 0 0 0.3137 3.2347 6.6412 C 0 0 0 0 0 0 -0.5830 4.1260 5.8515 C 0 0 0 0 0 0 -0.8772 5.2534 6.2560 O 0 0 0 0 0 0 -1.0177 3.5949 4.6615 N 0 0 0 0 0 0 -0.6855 2.3375 4.1863 C 0 0 0 0 0 0 -1.1579 1.8987 3.1352 O 0 0 0 0 0 0 -1.8282 4.4619 3.7726 C 0 0 0 0 0 0 -1.1226 4.9075 2.4846 C 0 0 0 0 0 0 0.2569 5.2221 2.5189 C 0 0 0 0 0 0 0.9325 5.6340 1.3546 C 0 0 0 0 0 0 0.2338 5.7472 0.1396 C 0 0 0 0 0 0 -1.1416 5.4554 0.0946 C 0 0 0 0 0 0 -1.8219 5.0426 1.2568 C 0 0 0 0 0 0 -3.5504 4.7072 1.1280 S 0 0 0 0 0 0 -3.6243 2.9592 0.6591 C 0 0 0 0 0 0 0.9573 3.3976 7.8714 N 0 0 0 0 0 0 1.9232 0.4964 6.8938 H 0 0 0 0 0 0 1.6415 2.2614 8.0180 C 0 0 0 0 0 0 1.4915 1.4048 6.9962 N 0 0 0 0 0 0 2.5682 2.0577 3.5682 H 0 0 0 0 0 0 3.1245 1.0213 2.2567 H 0 0 0 0 0 0 1.5322 1.7735 2.1618 H 0 0 0 0 0 0 2.8042 -1.3263 2.4257 H 0 0 0 0 0 0 1.8135 -3.3053 3.5356 H 0 0 0 0 0 0 0.0602 -3.0156 5.2774 H 0 0 0 0 0 0 -0.7021 -0.7397 5.9062 H 0 0 0 0 0 0 -2.1968 5.3647 4.2615 H 0 0 0 0 0 0 -2.7346 3.9038 3.5403 H 0 0 0 0 0 0 0.8117 5.1602 3.4427 H 0 0 0 0 0 0 1.9860 5.8708 1.3956 H 0 0 0 0 0 0 0.7478 6.0666 -0.7552 H 0 0 0 0 0 0 -1.6816 5.5532 -0.8356 H 0 0 0 0 0 0 -4.6598 2.6443 0.5320 H 0 0 0 0 0 0 -3.1657 2.3384 1.4285 H 0 0 0 0 0 0 -3.0924 2.7947 -0.2779 H 0 0 0 0 0 0 2.2634 2.0558 8.8780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 27 2 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC01040130 > 44.5401 > 6.34632e-05 > 1 > ZINC01040130-621 $$$$ ZINC01040130 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.9439 0.8794 3.4050 C 0 0 0 0 0 0 2.4132 -0.2436 4.2812 C 0 0 0 0 0 0 3.1862 -1.4127 4.4420 C 0 0 0 0 0 0 2.7143 -2.4771 5.2329 C 0 0 0 0 0 0 1.4621 -2.3834 5.8672 C 0 0 0 0 0 0 0.6824 -1.2223 5.7147 C 0 0 0 0 0 0 1.1522 -0.1514 4.9223 C 0 0 0 0 0 0 0.3718 1.0298 4.8333 N 0 0 0 0 0 0 0.5147 1.9221 5.9114 C 0 0 0 0 0 0 -0.1765 3.0662 5.9372 C 0 0 0 0 0 0 -1.1075 3.4153 4.8369 C 0 0 0 0 0 0 -1.7190 4.4769 4.9207 O 0 0 0 0 0 0 -1.1914 2.4915 3.8315 N 0 0 0 0 0 0 -0.4723 1.3114 3.7896 C 0 0 0 0 0 0 -0.5553 0.5325 2.8425 O 0 0 0 0 0 0 -2.0268 2.8585 2.6646 C 0 0 0 0 0 0 -1.3885 3.9252 1.7698 C 0 0 0 0 0 0 -0.1555 3.6214 1.1486 C 0 0 0 0 0 0 0.4853 4.5607 0.3201 C 0 0 0 0 0 0 -0.1031 5.8184 0.1019 C 0 0 0 0 0 0 -1.3368 6.1292 0.7023 C 0 0 0 0 0 0 -1.9909 5.1897 1.5270 C 0 0 0 0 0 0 -3.5477 5.6227 2.2530 S 0 0 0 0 0 0 -4.4440 6.6303 1.0388 C 0 0 0 0 0 0 0.1488 3.7480 7.0714 N 0 0 0 0 0 0 -0.2406 4.6531 7.3267 H 0 0 0 0 0 0 1.0564 3.0120 7.7532 C 0 0 0 0 0 0 2.9402 1.8311 3.9352 H 0 0 0 0 0 0 3.9674 0.6818 3.0837 H 0 0 0 0 0 0 2.3313 0.9771 2.5077 H 0 0 0 0 0 0 4.1437 -1.5095 3.9486 H 0 0 0 0 0 0 3.3087 -3.3745 5.3399 H 0 0 0 0 0 0 1.0967 -3.2109 6.4596 H 0 0 0 0 0 0 -0.2832 -1.1727 6.1978 H 0 0 0 0 0 0 -3.0079 3.1622 3.0270 H 0 0 0 0 0 0 -2.2597 2.0051 2.0257 H 0 0 0 0 0 0 0.3004 2.6517 1.2849 H 0 0 0 0 0 0 1.4232 4.3143 -0.1578 H 0 0 0 0 0 0 0.3849 6.5426 -0.5349 H 0 0 0 0 0 0 -1.7741 7.0994 0.5238 H 0 0 0 0 0 0 -5.4703 6.7882 1.3706 H 0 0 0 0 0 0 -4.4697 6.1288 0.0710 H 0 0 0 0 0 0 -3.9751 7.6063 0.9172 H 0 0 0 0 0 0 1.5147 3.2788 8.6944 H 0 0 0 0 0 0 1.2896 1.8832 7.0412 N 0 3 0 0 0 0 1.9295 1.1324 7.2900 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 2 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01040130 > 36.7585 > 9.26641e-05 > 1 > ZINC01040130-622 $$$$ ZINC01040137 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.0243 5.2491 -0.7931 C 0 0 0 0 0 0 -2.8506 3.7837 -0.3175 C 0 0 0 0 0 0 -3.4653 2.9266 -1.4481 C 0 0 0 0 0 0 -3.7017 3.6295 0.9570 C 0 0 0 0 0 0 -1.3614 3.4357 0.0030 C 0 0 0 0 0 0 -0.4569 4.5010 0.2671 C 0 0 0 0 0 0 0.8970 4.2812 0.5766 C 0 0 0 0 0 0 1.3985 2.9753 0.6441 C 0 0 0 0 0 0 0.5356 1.8965 0.4060 C 0 0 0 0 0 0 -0.8287 2.1052 0.0960 C 0 0 0 0 0 0 -1.5844 0.9232 -0.1353 N 0 0 0 0 0 0 -1.4711 0.3551 -1.3566 C 0 0 0 0 0 0 -2.1207 -0.7654 -1.7516 C 0 0 0 0 0 0 -3.0309 -1.4168 -0.7667 C 0 0 0 0 0 0 -3.7249 -2.3861 -1.0832 O 0 0 0 0 0 0 -3.0301 -0.8435 0.4816 N 0 0 0 0 0 0 -2.2780 0.2609 0.8433 C 0 0 0 0 0 0 -2.2141 0.6408 2.0140 O 0 0 0 0 0 0 -3.9742 -1.3790 1.4917 C 0 0 0 0 0 0 -5.0976 -0.4186 1.8838 C 0 0 0 0 0 0 -5.7516 0.3610 0.9019 C 0 0 0 0 0 0 -6.7753 1.2558 1.2686 C 0 0 0 0 0 0 -7.1596 1.3707 2.6180 C 0 0 0 0 0 0 -6.5244 0.5836 3.5977 C 0 0 0 0 0 0 -5.5003 -0.3113 3.2340 C 0 0 0 0 0 0 -4.9092 -1.0680 4.1889 F 0 0 0 0 0 0 -1.8006 -1.0614 -3.0798 N 0 0 0 0 0 0 -0.1315 1.6152 -2.4784 H 0 0 0 0 0 0 -0.9577 -0.0848 -3.4218 C 0 0 0 0 0 0 -0.7242 0.7971 -2.4378 N 0 0 0 0 0 0 -2.3840 5.4724 -1.6475 H 0 0 0 0 0 0 -4.0506 5.4538 -1.1003 H 0 0 0 0 0 0 -2.8123 5.9721 -0.0055 H 0 0 0 0 0 0 -3.6768 1.9062 -1.1434 H 0 0 0 0 0 0 -4.4299 3.3209 -1.7693 H 0 0 0 0 0 0 -2.8199 2.9016 -2.3263 H 0 0 0 0 0 0 -3.3187 4.2532 1.7655 H 0 0 0 0 0 0 -4.7393 3.9169 0.7847 H 0 0 0 0 0 0 -3.7180 2.6074 1.3256 H 0 0 0 0 0 0 -0.7706 5.5310 0.2509 H 0 0 0 0 0 0 1.5491 5.1205 0.7725 H 0 0 0 0 0 0 2.4360 2.8004 0.8900 H 0 0 0 0 0 0 0.9260 0.8911 0.4734 H 0 0 0 0 0 0 -4.4439 -2.3184 1.1974 H 0 0 0 0 0 0 -3.3975 -1.6385 2.3814 H 0 0 0 0 0 0 -5.4759 0.2772 -0.1386 H 0 0 0 0 0 0 -7.2681 1.8520 0.5138 H 0 0 0 0 0 0 -7.9449 2.0559 2.9021 H 0 0 0 0 0 0 -6.8195 0.6612 4.6334 H 0 0 0 0 0 0 -0.5114 -0.0097 -4.4034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 30 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 27 29 2 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 29 30 1 0 0 0 M END > ZINC01040137 > 53.4507 > 0.000111284 > 1 > ZINC01040137-623 $$$$ ZINC01040137 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.0985 5.5478 0.7713 C 0 0 0 0 0 0 -2.0810 4.3374 -0.1946 C 0 0 0 0 0 0 -2.1794 4.8567 -1.6426 C 0 0 0 0 0 0 -3.3838 3.5698 0.1158 C 0 0 0 0 0 0 -0.7491 3.5447 -0.0276 C 0 0 0 0 0 0 0.4444 4.3126 -0.0629 C 0 0 0 0 0 0 1.7139 3.7426 0.1329 C 0 0 0 0 0 0 1.8332 2.3670 0.3667 C 0 0 0 0 0 0 0.6811 1.5676 0.3723 C 0 0 0 0 0 0 -0.6013 2.1292 0.1636 C 0 0 0 0 0 0 -1.6578 1.1875 0.0505 N 0 0 0 0 0 0 -1.9609 0.8017 -1.2680 C 0 0 0 0 0 0 -2.8496 -0.1688 -1.5034 C 0 0 0 0 0 0 -3.5220 -0.8681 -0.3814 C 0 0 0 0 0 0 -4.2971 -1.7842 -0.6517 O 0 0 0 0 0 0 -3.1905 -0.4193 0.8680 N 0 0 0 0 0 0 -2.2461 0.5605 1.1207 C 0 0 0 0 0 0 -1.9284 0.8814 2.2641 O 0 0 0 0 0 0 -3.9639 -0.9608 2.0146 C 0 0 0 0 0 0 -5.4893 -0.8300 1.9465 C 0 0 0 0 0 0 -6.2844 -1.8461 2.5199 C 0 0 0 0 0 0 -7.6893 -1.7504 2.5041 C 0 0 0 0 0 0 -8.3129 -0.6321 1.9201 C 0 0 0 0 0 0 -7.5292 0.3898 1.3521 C 0 0 0 0 0 0 -6.1249 0.2952 1.3657 C 0 0 0 0 0 0 -5.3913 1.2850 0.7998 F 0 0 0 0 0 0 -2.9572 -0.3445 -2.8506 N 0 0 0 0 0 0 -3.5710 -1.0247 -3.2929 H 0 0 0 0 0 0 -2.1211 0.5325 -3.4526 C 0 0 0 0 0 0 -1.3309 6.2896 0.5574 H 0 0 0 0 0 0 -3.0459 6.0869 0.7269 H 0 0 0 0 0 0 -1.9617 5.2265 1.8052 H 0 0 0 0 0 0 -2.2006 4.0419 -2.3639 H 0 0 0 0 0 0 -3.0862 5.4454 -1.7908 H 0 0 0 0 0 0 -1.3398 5.5035 -1.9001 H 0 0 0 0 0 0 -3.3760 3.1573 1.1254 H 0 0 0 0 0 0 -4.2494 4.2326 0.0692 H 0 0 0 0 0 0 -3.5987 2.7793 -0.5972 H 0 0 0 0 0 0 0.4112 5.3779 -0.2328 H 0 0 0 0 0 0 2.5963 4.3680 0.1201 H 0 0 0 0 0 0 2.8065 1.9274 0.5361 H 0 0 0 0 0 0 0.7971 0.5056 0.5373 H 0 0 0 0 0 0 -3.7138 -2.0199 2.0982 H 0 0 0 0 0 0 -3.6760 -0.5354 2.9770 H 0 0 0 0 0 0 -5.8217 -2.7072 2.9810 H 0 0 0 0 0 0 -8.2898 -2.5336 2.9462 H 0 0 0 0 0 0 -9.3911 -0.5566 1.9124 H 0 0 0 0 0 0 -8.0061 1.2508 0.9076 H 0 0 0 0 0 0 -1.9743 0.6452 -4.5169 H 0 0 0 0 0 0 -1.4989 1.2411 -2.4805 N 0 3 0 0 0 0 -0.8079 1.9762 -2.6116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 49 1 0 0 0 29 50 2 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01040137 > 44.1144 > 7.01127e-05 > 1 > ZINC01040137-624 $$$$ ZINC01040190 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.7184 1.4246 2.9630 C 0 0 0 0 0 0 4.7402 0.4186 2.7459 O 0 0 0 0 0 0 3.5391 0.7924 2.1840 C 0 0 0 0 0 0 2.5925 -0.2276 1.9646 C 0 0 0 0 0 0 1.3372 0.0616 1.3967 C 0 0 0 0 0 0 1.0101 1.3845 1.0382 C 0 0 0 0 0 0 1.9502 2.4122 1.2539 C 0 0 0 0 0 0 3.2057 2.1213 1.8218 C 0 0 0 0 0 0 -0.3543 1.7052 0.4439 C 0 0 0 0 0 0 -1.3498 2.0862 1.4700 N 0 0 0 0 0 0 -1.4304 3.4163 1.7997 C 0 0 0 0 0 0 -0.7982 4.3099 1.2287 O 0 0 0 0 0 0 -2.3570 3.7249 2.9235 C 0 0 0 0 0 0 -3.0102 2.6893 3.5049 C 0 0 0 0 0 0 -3.7636 3.2235 4.5419 N 0 0 0 0 0 0 -3.5425 4.5462 4.5112 C 0 0 0 0 0 0 -2.6958 4.9258 3.5537 N 0 0 0 0 0 0 -4.3579 2.7267 5.1913 H 0 0 0 0 0 0 -2.8855 1.3911 3.1399 N 0 0 0 0 0 0 -2.0404 1.0693 2.1054 C 0 0 0 0 0 0 -1.9189 -0.1066 1.7528 O 0 0 0 0 0 0 -3.6962 0.4310 3.8196 C 0 0 0 0 0 0 -3.0984 -0.6534 4.5009 C 0 0 0 0 0 0 -3.8973 -1.5897 5.1849 C 0 0 0 0 0 0 -5.2987 -1.4513 5.1959 C 0 0 0 0 0 0 -5.9039 -0.3754 4.5140 C 0 0 0 0 0 0 -5.1045 0.5596 3.8291 C 0 0 0 0 0 0 -7.6573 -0.1553 4.5110 S 0 0 0 0 0 0 -8.4209 -1.7340 4.9751 C 0 0 0 0 0 0 5.3594 2.1865 3.6561 H 0 0 0 0 0 0 6.6077 0.9727 3.4021 H 0 0 0 0 0 0 6.0175 1.8983 2.0270 H 0 0 0 0 0 0 2.8345 -1.2445 2.2367 H 0 0 0 0 0 0 0.6260 -0.7376 1.2416 H 0 0 0 0 0 0 1.7119 3.4321 0.9858 H 0 0 0 0 0 0 3.8947 2.9383 1.9697 H 0 0 0 0 0 0 -0.2329 2.4867 -0.3088 H 0 0 0 0 0 0 -0.6967 0.8489 -0.1404 H 0 0 0 0 0 0 -4.0006 5.2407 5.2014 H 0 0 0 0 0 0 -2.0238 -0.7730 4.4986 H 0 0 0 0 0 0 -3.4323 -2.4165 5.7021 H 0 0 0 0 0 0 -5.8923 -2.1752 5.7319 H 0 0 0 0 0 0 -5.5804 1.3737 3.3015 H 0 0 0 0 0 0 -8.0641 -2.5365 4.3290 H 0 0 0 0 0 0 -8.1940 -1.9849 6.0111 H 0 0 0 0 0 0 -9.5041 -1.6674 4.8721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 39 1 0 0 0 16 17 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01040190 > 45.6864 > 0.000148558 > 1 > ZINC01040190-625 $$$$ ZINC01040190 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.8722 1.7412 2.7468 C 0 0 0 0 0 0 4.8272 0.7963 2.9270 O 0 0 0 0 0 0 3.6193 1.0375 2.3117 C 0 0 0 0 0 0 2.6485 0.0203 2.3943 C 0 0 0 0 0 0 1.3835 0.1789 1.7979 C 0 0 0 0 0 0 1.0694 1.3688 1.1110 C 0 0 0 0 0 0 2.0346 2.3924 1.0214 C 0 0 0 0 0 0 3.3011 2.2301 1.6162 C 0 0 0 0 0 0 -0.3095 1.5534 0.4948 C 0 0 0 0 0 0 -1.3254 1.9226 1.5039 N 0 0 0 0 0 0 -1.3514 3.2316 1.8918 C 0 0 0 0 0 0 -0.7091 4.1584 1.3995 O 0 0 0 0 0 0 -2.2536 3.5321 3.0292 C 0 0 0 0 0 0 -2.9845 2.5663 3.6001 C 0 0 0 0 0 0 -3.3635 4.4587 4.6812 C 0 0 0 0 0 0 -2.4820 4.7043 3.6861 N 0 0 0 0 0 0 -2.0398 5.5902 3.4512 H 0 0 0 0 0 0 -2.9101 1.2357 3.1267 N 0 0 0 0 0 0 -2.0705 0.9143 2.0861 C 0 0 0 0 0 0 -1.9922 -0.2491 1.6959 O 0 0 0 0 0 0 -3.7766 0.2941 3.7616 C 0 0 0 0 0 0 -3.2579 -0.8814 4.3527 C 0 0 0 0 0 0 -4.1163 -1.7845 5.0094 C 0 0 0 0 0 0 -5.4974 -1.5219 5.0886 C 0 0 0 0 0 0 -6.0230 -0.3562 4.4963 C 0 0 0 0 0 0 -5.1674 0.5422 3.8321 C 0 0 0 0 0 0 -7.7403 0.0374 4.5891 S 0 0 0 0 0 0 -8.6463 -1.4940 4.9497 C 0 0 0 0 0 0 5.6191 2.7047 3.1909 H 0 0 0 0 0 0 6.7740 1.3785 3.2402 H 0 0 0 0 0 0 6.1080 1.8798 1.6907 H 0 0 0 0 0 0 2.8858 -0.8965 2.9146 H 0 0 0 0 0 0 0.6631 -0.6243 1.8648 H 0 0 0 0 0 0 1.8110 3.3104 0.4963 H 0 0 0 0 0 0 4.0135 3.0357 1.5243 H 0 0 0 0 0 0 -0.2534 2.3113 -0.2898 H 0 0 0 0 0 0 -0.5712 0.6430 -0.0486 H 0 0 0 0 0 0 -3.7448 5.1817 5.3880 H 0 0 0 0 0 0 -2.2009 -1.1069 4.3038 H 0 0 0 0 0 0 -3.7141 -2.6841 5.4545 H 0 0 0 0 0 0 -6.1369 -2.2223 5.6048 H 0 0 0 0 0 0 -5.6024 1.4137 3.3648 H 0 0 0 0 0 0 -8.3969 -2.2686 4.2240 H 0 0 0 0 0 0 -8.4134 -1.8589 5.9501 H 0 0 0 0 0 0 -9.7203 -1.3126 4.8989 H 0 0 0 0 0 0 -3.6713 3.1406 4.6410 N 0 3 0 0 0 0 -4.2988 2.6536 5.2767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 16 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 46 2 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC01040190 > 38.575 > 6.00736e-05 > 1 > ZINC01040190-626 $$$$ ZINC01040197 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.4415 5.4728 2.5768 C 0 0 0 0 0 0 -0.2283 6.1309 1.2163 C 0 0 0 0 0 0 0.0871 5.3607 0.0626 C 0 0 0 0 0 0 0.3121 6.0030 -1.1742 C 0 0 0 0 0 0 0.2157 7.4012 -1.2779 C 0 0 0 0 0 0 -0.1111 8.1667 -0.1452 C 0 0 0 0 0 0 -0.3298 7.5403 1.0983 C 0 0 0 0 0 0 -0.7595 8.5305 2.5025 S 0 0 0 0 0 0 0.2472 10.0362 2.4079 C 0 0 0 0 0 0 0.1492 3.9381 0.1014 N 0 0 0 0 0 0 -1.0241 3.2715 0.1733 C 0 0 0 0 0 0 -1.1475 1.9235 0.2112 C 0 0 0 0 0 0 0.1029 1.1140 0.1625 C 0 0 0 0 0 0 0.0663 -0.1197 0.1873 O 0 0 0 0 0 0 1.2620 1.8483 0.0963 N 0 0 0 0 0 0 1.3228 3.2303 0.0558 C 0 0 0 0 0 0 2.3987 3.8301 -0.0059 O 0 0 0 0 0 0 2.5265 1.1006 -0.0762 C 0 0 0 0 0 0 2.8864 0.8813 -1.5391 C 0 0 0 0 0 0 2.3745 -0.2338 -2.2357 C 0 0 0 0 0 0 2.6928 -0.4280 -3.5937 C 0 0 0 0 0 0 3.5236 0.4921 -4.2616 C 0 0 0 0 0 0 4.0358 1.6069 -3.5703 C 0 0 0 0 0 0 3.7176 1.8013 -2.2123 C 0 0 0 0 0 0 -2.4973 1.5674 0.2864 N 0 0 0 0 0 0 -2.5697 4.7749 0.1969 H 0 0 0 0 0 0 -3.1299 2.7422 0.2817 C 0 0 0 0 0 0 -2.3062 3.7991 0.2124 N 0 0 0 0 0 0 0.1679 5.9661 3.3344 H 0 0 0 0 0 0 -1.4867 5.5554 2.8744 H 0 0 0 0 0 0 -0.1675 4.4197 2.5958 H 0 0 0 0 0 0 0.5575 5.4210 -2.0516 H 0 0 0 0 0 0 0.3869 7.8856 -2.2282 H 0 0 0 0 0 0 -0.1991 9.2379 -0.2416 H 0 0 0 0 0 0 0.1342 10.6179 3.3228 H 0 0 0 0 0 0 1.3008 9.7819 2.2897 H 0 0 0 0 0 0 -0.0602 10.6603 1.5694 H 0 0 0 0 0 0 3.3551 1.6089 0.4205 H 0 0 0 0 0 0 2.4929 0.1308 0.4241 H 0 0 0 0 0 0 1.7348 -0.9449 -1.7314 H 0 0 0 0 0 0 2.2987 -1.2841 -4.1221 H 0 0 0 0 0 0 3.7682 0.3423 -5.3032 H 0 0 0 0 0 0 4.6731 2.3141 -4.0810 H 0 0 0 0 0 0 4.1118 2.6619 -1.6899 H 0 0 0 0 0 0 -4.2061 2.8312 0.3290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 27 2 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC01040197 > 43.4802 > 0.000115498 > 1 > ZINC01040197-627 $$$$ ZINC01040197 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.4841 5.4670 2.5824 C 0 0 0 0 0 0 -0.1895 6.1587 1.2530 C 0 0 0 0 0 0 0.2416 5.4260 0.1124 C 0 0 0 0 0 0 0.5783 6.1082 -1.0777 C 0 0 0 0 0 0 0.4680 7.5073 -1.1498 C 0 0 0 0 0 0 0.0099 8.2339 -0.0373 C 0 0 0 0 0 0 -0.3163 7.5683 1.1610 C 0 0 0 0 0 0 -0.9278 8.4975 2.5377 S 0 0 0 0 0 0 -0.0828 10.1040 2.5248 C 0 0 0 0 0 0 0.2875 4.0036 0.1138 N 0 0 0 0 0 0 -0.9647 3.3560 0.1213 C 0 0 0 0 0 0 -1.0363 2.0200 0.1232 C 0 0 0 0 0 0 0.1963 1.1943 0.1104 C 0 0 0 0 0 0 0.0746 -0.0299 0.1228 O 0 0 0 0 0 0 1.3664 1.9000 0.0849 N 0 0 0 0 0 0 1.4526 3.2797 0.0765 C 0 0 0 0 0 0 2.5343 3.8627 0.0360 O 0 0 0 0 0 0 2.6070 1.1207 -0.1099 C 0 0 0 0 0 0 2.8618 0.8070 -1.5766 C 0 0 0 0 0 0 2.4506 -0.4277 -2.1225 C 0 0 0 0 0 0 2.6673 -0.7059 -3.4859 C 0 0 0 0 0 0 3.2957 0.2481 -4.3089 C 0 0 0 0 0 0 3.7099 1.4801 -3.7674 C 0 0 0 0 0 0 3.4935 1.7593 -2.4043 C 0 0 0 0 0 0 -2.3489 1.6525 0.1207 N 0 0 0 0 0 0 -2.6758 0.6889 0.1138 H 0 0 0 0 0 0 -3.0968 2.7797 0.1171 C 0 0 0 0 0 0 0.0385 5.9791 3.3918 H 0 0 0 0 0 0 -1.5509 5.4983 2.8035 H 0 0 0 0 0 0 -0.1505 4.4318 2.6178 H 0 0 0 0 0 0 0.9263 5.5659 -1.9465 H 0 0 0 0 0 0 0.7294 8.0261 -2.0616 H 0 0 0 0 0 0 -0.0887 9.3064 -0.1158 H 0 0 0 0 0 0 -0.3111 10.6524 3.4391 H 0 0 0 0 0 0 0.9976 9.9683 2.4684 H 0 0 0 0 0 0 -0.4060 10.7109 1.6794 H 0 0 0 0 0 0 3.4824 1.6323 0.2958 H 0 0 0 0 0 0 2.5736 0.1857 0.4538 H 0 0 0 0 0 0 1.9720 -1.1706 -1.4997 H 0 0 0 0 0 0 2.3593 -1.6554 -3.9003 H 0 0 0 0 0 0 3.4699 0.0308 -5.3533 H 0 0 0 0 0 0 4.2031 2.2071 -4.3970 H 0 0 0 0 0 0 3.8258 2.7047 -1.9978 H 0 0 0 0 0 0 -4.1762 2.8285 0.1120 H 0 0 0 0 0 0 -2.2491 3.8360 0.1151 N 0 3 0 0 0 0 -2.5111 4.8192 0.1094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 2 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01040197 > 35.744 > 6.43415e-05 > 1 > ZINC01040197-628 $$$$ ZINC01040199 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -4.8652 12.9651 -1.3097 C 0 0 0 0 0 0 -4.1041 11.6651 -1.4722 C 0 0 0 0 0 0 -2.9287 11.6267 -2.2491 C 0 0 0 0 0 0 -2.2198 10.4190 -2.3985 C 0 0 0 0 0 0 -2.6596 9.2293 -1.7820 C 0 0 0 0 0 0 -3.8480 9.2913 -0.9998 C 0 0 0 0 0 0 -4.5650 10.4916 -0.8430 C 0 0 0 0 0 0 -4.1957 7.7000 -0.3355 S 0 0 0 0 0 0 -2.7405 7.0820 -1.1450 C 0 0 0 0 0 0 -2.0474 7.9839 -1.8559 N 0 0 0 0 0 0 -2.3559 5.6706 -1.0261 C 0 0 0 0 0 0 -1.3225 5.1543 -1.8394 C 0 0 0 0 0 0 -0.9343 3.8045 -1.7428 C 0 0 0 0 0 0 -1.5682 2.9443 -0.8214 C 0 0 0 0 0 0 -2.6074 3.4508 -0.0145 C 0 0 0 0 0 0 -2.9958 4.8014 -0.1126 C 0 0 0 0 0 0 -1.2201 1.6515 -0.6977 N 0 0 0 0 0 0 0.2776 0.8780 -1.0524 S 0 0 0 0 0 0 0.2021 -0.4155 -0.3588 O 0 0 0 0 0 0 0.4626 0.9695 -2.5076 O 0 0 0 0 0 0 1.5499 1.8359 -0.2525 C 0 0 0 0 0 0 1.8899 1.7838 1.0736 C 0 0 0 0 0 0 2.9477 2.6814 1.4111 C 0 0 0 0 0 0 3.3977 3.4017 0.3337 C 0 0 0 0 0 0 2.5300 2.9864 -1.1237 S 0 0 0 0 0 0 -5.9342 12.7814 -1.1974 H 0 0 0 0 0 0 -4.5137 13.5002 -0.4271 H 0 0 0 0 0 0 -4.7272 13.6101 -2.1783 H 0 0 0 0 0 0 -2.5655 12.5224 -2.7334 H 0 0 0 0 0 0 -1.3208 10.3887 -2.9937 H 0 0 0 0 0 0 -5.4618 10.5009 -0.2415 H 0 0 0 0 0 0 -0.8222 5.7956 -2.5510 H 0 0 0 0 0 0 -0.1517 3.4440 -2.3940 H 0 0 0 0 0 0 -3.1137 2.8123 0.6946 H 0 0 0 0 0 0 -3.7887 5.1560 0.5280 H 0 0 0 0 0 0 -1.8244 1.0701 -0.1429 H 0 0 0 0 0 0 1.4156 1.1341 1.7945 H 0 0 0 0 0 0 3.3354 2.7636 2.4167 H 0 0 0 0 0 0 4.1825 4.1447 0.3001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 M END > ZINC01040199 > -13.2034 > 7.48017e-05 > 1 > ZINC01040199-629 $$$$ ZINC01040279 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.8109 -0.1156 0.1917 C 0 0 0 0 0 0 3.5724 -0.7894 0.0245 O 0 0 0 0 0 0 2.4207 -0.0334 0.0059 C 0 0 0 0 0 0 1.2032 -0.7282 -0.1357 C 0 0 0 0 0 0 -0.0238 -0.0383 -0.1612 C 0 0 0 0 0 0 -0.0487 1.3659 -0.0480 C 0 0 0 0 0 0 1.1639 2.0703 0.0935 C 0 0 0 0 0 0 2.3903 1.3787 0.1209 C 0 0 0 0 0 0 -1.3750 2.1124 -0.0473 C 0 0 0 0 0 0 -1.8662 2.3914 1.3191 N 0 0 0 0 0 0 -2.5866 1.3995 1.9391 C 0 0 0 0 0 0 -2.9349 0.3512 1.3880 O 0 0 0 0 0 0 -2.9557 1.6890 3.3546 C 0 0 0 0 0 0 -2.5131 2.8500 3.8956 C 0 0 0 0 0 0 -2.9526 2.8793 5.2115 N 0 0 0 0 0 0 -3.6445 1.7426 5.3858 C 0 0 0 0 0 0 -3.6951 0.9714 4.2990 N 0 0 0 0 0 0 -2.7863 3.5922 5.9074 H 0 0 0 0 0 0 -1.7672 3.7676 3.2416 N 0 0 0 0 0 0 -1.4632 3.5693 1.9207 C 0 0 0 0 0 0 -0.8642 4.4489 1.2978 O 0 0 0 0 0 0 -1.3519 4.9192 3.9676 C 0 0 0 0 0 0 -2.3024 5.9425 4.1861 C 0 0 0 0 0 0 -1.9461 7.1107 4.8833 C 0 0 0 0 0 0 -0.6350 7.2639 5.3668 C 0 0 0 0 0 0 0.3148 6.2452 5.1589 C 0 0 0 0 0 0 -0.0256 5.0588 4.4676 C 0 0 0 0 0 0 1.0330 3.9637 4.3005 C 0 0 0 0 0 0 2.0764 4.1752 5.1045 F 0 0 0 0 0 0 0.5310 2.7672 4.6072 F 0 0 0 0 0 0 1.4793 3.9369 3.0464 F 0 0 0 0 0 0 4.8472 0.4221 1.1401 H 0 0 0 0 0 0 5.6198 -0.8460 0.1960 H 0 0 0 0 0 0 4.9994 0.5802 -0.6269 H 0 0 0 0 0 0 1.2125 -1.8048 -0.2205 H 0 0 0 0 0 0 -0.9456 -0.5947 -0.2589 H 0 0 0 0 0 0 1.1610 3.1471 0.1880 H 0 0 0 0 0 0 3.2936 1.9574 0.2345 H 0 0 0 0 0 0 -1.2610 3.0265 -0.6329 H 0 0 0 0 0 0 -2.1070 1.5380 -0.6187 H 0 0 0 0 0 0 -4.1173 1.4730 6.3198 H 0 0 0 0 0 0 -3.3079 5.8388 3.8031 H 0 0 0 0 0 0 -2.6753 7.8938 5.0371 H 0 0 0 0 0 0 -0.3547 8.1641 5.8957 H 0 0 0 0 0 0 1.3174 6.3793 5.5377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 41 1 0 0 0 16 17 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 M END > ZINC01040279 > 56.2708 > 8.42556e-05 > 1 > ZINC01040279-630 $$$$ ZINC01040279 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.7866 -0.0698 0.0422 C 0 0 0 0 0 0 3.5412 -0.7490 -0.0273 O 0 0 0 0 0 0 2.3892 0.0052 -0.0440 C 0 0 0 0 0 0 1.1758 -0.6900 -0.2121 C 0 0 0 0 0 0 -0.0528 -0.0036 -0.2382 C 0 0 0 0 0 0 -0.0831 1.3978 -0.0912 C 0 0 0 0 0 0 1.1261 2.1031 0.0757 C 0 0 0 0 0 0 2.3543 1.4143 0.0991 C 0 0 0 0 0 0 -1.4102 2.1414 -0.0805 C 0 0 0 0 0 0 -1.8744 2.4262 1.2935 N 0 0 0 0 0 0 -2.4878 1.4024 1.9581 C 0 0 0 0 0 0 -2.8208 0.3151 1.4887 O 0 0 0 0 0 0 -2.7847 1.6688 3.3870 C 0 0 0 0 0 0 -2.4501 2.8352 3.9539 C 0 0 0 0 0 0 -3.4010 1.5627 5.4907 C 0 0 0 0 0 0 -3.3664 0.8738 4.3281 N 0 0 0 0 0 0 -3.6908 -0.0755 4.1568 H 0 0 0 0 0 0 -1.8081 3.8356 3.1922 N 0 0 0 0 0 0 -1.5235 3.6335 1.8653 C 0 0 0 0 0 0 -0.9719 4.5242 1.2215 O 0 0 0 0 0 0 -1.3687 4.9943 3.8942 C 0 0 0 0 0 0 -2.1394 6.1735 3.7761 C 0 0 0 0 0 0 -1.7515 7.3479 4.4453 C 0 0 0 0 0 0 -0.5904 7.3530 5.2374 C 0 0 0 0 0 0 0.1843 6.1839 5.3576 C 0 0 0 0 0 0 -0.1854 4.9945 4.6891 C 0 0 0 0 0 0 0.6693 3.7388 4.8791 C 0 0 0 0 0 0 1.8564 4.0190 5.4125 F 0 0 0 0 0 0 0.0220 2.9164 5.7062 F 0 0 0 0 0 0 0.8681 3.1011 3.7267 F 0 0 0 0 0 0 4.8877 0.4825 0.9773 H 0 0 0 0 0 0 5.5964 -0.7982 0.0013 H 0 0 0 0 0 0 4.9162 0.6138 -0.7981 H 0 0 0 0 0 0 1.1931 -1.7642 -0.3274 H 0 0 0 0 0 0 -0.9682 -0.5630 -0.3699 H 0 0 0 0 0 0 1.1223 3.1788 0.1826 H 0 0 0 0 0 0 3.2579 1.9906 0.2271 H 0 0 0 0 0 0 -1.3066 3.0478 -0.6807 H 0 0 0 0 0 0 -2.1529 1.5553 -0.6264 H 0 0 0 0 0 0 -3.7932 1.2035 6.4312 H 0 0 0 0 0 0 -3.0247 6.1950 3.1555 H 0 0 0 0 0 0 -2.3371 8.2518 4.3415 H 0 0 0 0 0 0 -0.2869 8.2583 5.7463 H 0 0 0 0 0 0 1.0754 6.2084 5.9692 H 0 0 0 0 0 0 -2.8458 2.7779 5.2669 N 0 3 0 0 0 0 -2.7154 3.5057 5.9641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 16 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 45 2 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01040279 > 45.5664 > 7.98034e-05 > 1 > ZINC01040279-631 $$$$ ZINC01040284 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.8546 -0.0305 0.1089 C 0 0 0 0 0 0 3.6226 -0.7331 0.0450 O 0 0 0 0 0 0 2.4578 0.0021 0.0120 C 0 0 0 0 0 0 1.2487 -0.7195 -0.0370 C 0 0 0 0 0 0 0.0097 -0.0519 -0.0702 C 0 0 0 0 0 0 -0.0362 1.3563 -0.0573 C 0 0 0 0 0 0 1.1678 2.0874 -0.0083 C 0 0 0 0 0 0 2.4064 1.4182 0.0262 C 0 0 0 0 0 0 -1.3751 2.0802 -0.0665 C 0 0 0 0 0 0 -1.8650 2.3828 1.2955 N 0 0 0 0 0 0 -2.5995 1.4090 1.9272 C 0 0 0 0 0 0 -2.9586 0.3568 1.3906 O 0 0 0 0 0 0 -2.9632 1.7191 3.3395 C 0 0 0 0 0 0 -2.5123 2.8842 3.8638 C 0 0 0 0 0 0 -2.9421 2.9301 5.1823 N 0 0 0 0 0 0 -3.6397 1.7999 5.3741 C 0 0 0 0 0 0 -3.6995 1.0155 4.2971 N 0 0 0 0 0 0 -2.7632 3.6510 5.8671 H 0 0 0 0 0 0 -1.7636 3.7893 3.1961 N 0 0 0 0 0 0 -1.4473 3.5638 1.8819 C 0 0 0 0 0 0 -0.8256 4.4199 1.2474 O 0 0 0 0 0 0 -1.3423 4.9482 3.9054 C 0 0 0 0 0 0 -2.2878 5.9509 4.2174 C 0 0 0 0 0 0 -1.8907 7.1065 4.9170 C 0 0 0 0 0 0 -0.5481 7.2642 5.3103 C 0 0 0 0 0 0 0.3964 6.2643 5.0069 C 0 0 0 0 0 0 0.0073 5.1050 4.3080 C 0 0 0 0 0 0 1.1892 3.8814 3.9968 Cl 0 0 0 0 0 0 4.9972 0.6041 -0.7667 H 0 0 0 0 0 0 4.9200 0.5779 1.0120 H 0 0 0 0 0 0 5.6759 -0.7465 0.1340 H 0 0 0 0 0 0 1.2741 -1.7992 -0.0456 H 0 0 0 0 0 0 -0.9049 -0.6279 -0.0990 H 0 0 0 0 0 0 1.1479 3.1680 0.0084 H 0 0 0 0 0 0 3.3030 2.0169 0.0660 H 0 0 0 0 0 0 -1.2811 2.9849 -0.6700 H 0 0 0 0 0 0 -2.0972 1.4810 -0.6249 H 0 0 0 0 0 0 -4.1077 1.5439 6.3143 H 0 0 0 0 0 0 -3.3173 5.8409 3.9077 H 0 0 0 0 0 0 -2.6146 7.8763 5.1450 H 0 0 0 0 0 0 -0.2404 8.1526 5.8435 H 0 0 0 0 0 0 1.4256 6.3827 5.3128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 38 1 0 0 0 16 17 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 M END > ZINC01040284 > 42.0959 > 8.66806e-05 > 1 > ZINC01040284-632 $$$$ ZINC01040284 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 4.8120 0.0344 -0.0075 C 0 0 0 0 0 0 3.5812 -0.6739 0.0255 O 0 0 0 0 0 0 2.4119 0.0527 -0.0040 C 0 0 0 0 0 0 1.2102 -0.6781 -0.0795 C 0 0 0 0 0 0 -0.0342 -0.0213 -0.1115 C 0 0 0 0 0 0 -0.0927 1.3861 -0.0630 C 0 0 0 0 0 0 1.1046 2.1267 0.0110 C 0 0 0 0 0 0 2.3488 1.4674 0.0399 C 0 0 0 0 0 0 -1.4360 2.1001 -0.0611 C 0 0 0 0 0 0 -1.9032 2.4004 1.3087 N 0 0 0 0 0 0 -2.5350 1.3905 1.9775 C 0 0 0 0 0 0 -2.8761 0.3024 1.5158 O 0 0 0 0 0 0 -2.8303 1.6694 3.4040 C 0 0 0 0 0 0 -2.4885 2.8381 3.9604 C 0 0 0 0 0 0 -3.4354 1.5811 5.5121 C 0 0 0 0 0 0 -3.4116 0.8841 4.3539 N 0 0 0 0 0 0 -3.7439 -0.0638 4.1907 H 0 0 0 0 0 0 -1.8469 3.8322 3.1900 N 0 0 0 0 0 0 -1.5393 3.6083 1.8729 C 0 0 0 0 0 0 -0.9612 4.4792 1.2249 O 0 0 0 0 0 0 -1.3993 4.9872 3.8905 C 0 0 0 0 0 0 -2.0303 6.2304 3.6608 C 0 0 0 0 0 0 -1.6000 7.3797 4.3508 C 0 0 0 0 0 0 -0.5369 7.2945 5.2698 C 0 0 0 0 0 0 0.0998 6.0594 5.4973 C 0 0 0 0 0 0 -0.3248 4.9060 4.8108 C 0 0 0 0 0 0 0.4719 3.4028 5.1188 Cl 0 0 0 0 0 0 4.8914 0.6558 -0.9006 H 0 0 0 0 0 0 4.9374 0.6570 0.8792 H 0 0 0 0 0 0 5.6366 -0.6782 -0.0284 H 0 0 0 0 0 0 1.2492 -1.7572 -0.1200 H 0 0 0 0 0 0 -0.9399 -0.6079 -0.1747 H 0 0 0 0 0 0 1.0787 3.2071 0.0412 H 0 0 0 0 0 0 3.2425 2.0703 0.0942 H 0 0 0 0 0 0 -1.3561 3.0001 -0.6745 H 0 0 0 0 0 0 -2.1643 1.4884 -0.5983 H 0 0 0 0 0 0 -3.8261 1.2319 6.4569 H 0 0 0 0 0 0 -2.8357 6.3177 2.9447 H 0 0 0 0 0 0 -2.0764 8.3333 4.1657 H 0 0 0 0 0 0 -0.2004 8.1807 5.7908 H 0 0 0 0 0 0 0.9242 6.0010 6.1943 H 0 0 0 0 0 0 -2.8719 2.7903 5.2772 N 0 3 0 0 0 0 -2.7328 3.5257 5.9648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 16 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 42 2 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC01040284 > 29.8184 > 0.000101314 > 1 > ZINC01040284-633 $$$$ ZINC01042161 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.1381 -3.8498 1.7621 C 0 0 0 0 0 0 0.9391 -4.5354 2.0185 C 0 0 0 0 0 0 -0.2835 -3.8747 1.8187 C 0 0 0 0 0 0 -0.3544 -2.5238 1.3596 C 0 0 0 0 0 0 -1.7494 -2.1672 1.2935 C 0 0 0 0 0 0 -2.4720 -3.2668 1.6772 C 0 0 0 0 0 0 -1.5905 -4.2878 1.9895 N 0 0 0 0 0 0 -1.8828 -5.2014 2.3041 H 0 0 0 0 0 0 0.8721 -1.8474 1.0971 C 0 0 0 0 0 0 2.1001 -2.5183 1.3072 C 0 0 0 0 0 0 0.8941 -0.5697 0.6462 N 0 0 0 0 0 0 0.1122 -0.1178 -0.5045 C 0 0 0 0 0 0 -0.5817 1.2223 -0.2032 C 0 0 0 0 0 0 0.4168 2.2377 0.1802 N 0 0 0 0 0 0 1.2381 1.7981 1.3261 C 0 0 0 0 0 0 1.8875 0.4210 1.0607 C 0 0 0 0 0 0 1.2269 3.0704 -1.0996 S 0 0 0 0 0 0 2.4986 2.3790 -1.3561 O 0 0 0 0 0 0 0.2509 3.2702 -2.1801 O 0 0 0 0 0 0 1.5592 4.6738 -0.3741 C 0 0 0 0 0 0 0.5064 5.3912 0.2266 C 0 0 0 0 0 0 0.7650 6.6446 0.8183 C 0 0 0 0 0 0 2.0729 7.1709 0.8096 C 0 0 0 0 0 0 3.1242 6.4467 0.2110 C 0 0 0 0 0 0 2.8690 5.1928 -0.3817 C 0 0 0 0 0 0 2.3882 8.7022 1.5358 Cl 0 0 0 0 0 0 3.0889 -4.3431 1.9062 H 0 0 0 0 0 0 0.9612 -5.5574 2.3653 H 0 0 0 0 0 0 -2.1361 -1.2049 0.9966 H 0 0 0 0 0 0 -3.5432 -3.3981 1.7557 H 0 0 0 0 0 0 3.0346 -2.0195 1.0962 H 0 0 0 0 0 0 -0.6232 -0.8657 -0.8006 H 0 0 0 0 0 0 0.7807 -0.0041 -1.3597 H 0 0 0 0 0 0 -1.1562 1.5589 -1.0665 H 0 0 0 0 0 0 -1.2946 1.0976 0.6119 H 0 0 0 0 0 0 0.6027 1.7354 2.2101 H 0 0 0 0 0 0 2.0048 2.5424 1.5438 H 0 0 0 0 0 0 2.3924 0.0896 1.9691 H 0 0 0 0 0 0 2.6560 0.4962 0.2908 H 0 0 0 0 0 0 -0.4892 4.9713 0.2252 H 0 0 0 0 0 0 -0.0372 7.2026 1.2788 H 0 0 0 0 0 0 4.1248 6.8541 0.2076 H 0 0 0 0 0 0 3.6666 4.6275 -0.8420 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 31 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01042161 > 26.5229 > 0.000121588 > 1 > ZINC01042161-634 $$$$ ZINC01043465 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.6886 2.5157 -2.8448 C 0 0 0 0 0 0 -4.7654 2.7120 -1.6604 C 0 0 0 0 0 0 -4.0070 1.6292 -1.1685 C 0 0 0 0 0 0 -3.1531 1.8084 -0.0629 C 0 0 0 0 0 0 -3.0465 3.0748 0.5454 C 0 0 0 0 0 0 -3.8064 4.1568 0.0599 C 0 0 0 0 0 0 -4.6683 3.9746 -1.0392 C 0 0 0 0 0 0 -1.9870 3.3115 1.9340 S 0 0 0 0 0 0 -0.4210 2.8420 1.2631 C 0 0 0 0 0 0 0.3549 3.7398 0.5023 C 0 0 0 0 0 0 1.6058 3.2867 0.0367 C 0 0 0 0 0 0 2.0016 1.9708 0.3313 C 0 0 0 0 0 0 1.1389 1.1593 1.0877 C 0 0 0 0 0 0 -0.0540 1.5800 1.5474 N 0 0 0 0 0 0 -0.1023 4.9767 0.2387 N 0 0 0 0 0 0 0.1249 5.9160 -1.1795 S 0 0 0 0 0 0 -0.8975 6.9667 -1.0902 O 0 0 0 0 0 0 1.5602 6.2297 -1.2193 O 0 0 0 0 0 0 -0.2912 4.7877 -2.5089 C 0 0 0 0 0 0 0.7291 4.1148 -3.2090 C 0 0 0 0 0 0 0.3908 3.2012 -4.2274 C 0 0 0 0 0 0 -0.9647 2.9633 -4.5420 C 0 0 0 0 0 0 -1.9806 3.6497 -3.8434 C 0 0 0 0 0 0 -1.6431 4.5645 -2.8268 C 0 0 0 0 0 0 -1.3302 1.9795 -5.6340 C 0 0 0 0 0 0 -5.8270 3.4486 -3.3922 H 0 0 0 0 0 0 -5.2816 1.7775 -3.5364 H 0 0 0 0 0 0 -6.6651 2.1682 -2.5065 H 0 0 0 0 0 0 -4.0809 0.6554 -1.6307 H 0 0 0 0 0 0 -2.5816 0.9739 0.3181 H 0 0 0 0 0 0 -3.7366 5.1256 0.5332 H 0 0 0 0 0 0 -5.2516 4.8090 -1.4015 H 0 0 0 0 0 0 2.2616 3.9259 -0.5344 H 0 0 0 0 0 0 2.9534 1.5916 -0.0101 H 0 0 0 0 0 0 1.4156 0.1442 1.3314 H 0 0 0 0 0 0 -0.9373 5.2316 0.7466 H 0 0 0 0 0 0 1.7632 4.3036 -2.9605 H 0 0 0 0 0 0 1.1748 2.6858 -4.7639 H 0 0 0 0 0 0 -3.0209 3.4773 -4.0790 H 0 0 0 0 0 0 -2.4109 5.0954 -2.2846 H 0 0 0 0 0 0 -1.4259 2.4960 -6.5893 H 0 0 0 0 0 0 -0.5677 1.2068 -5.7361 H 0 0 0 0 0 0 -2.2781 1.4879 -5.4125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01043465 > -55.362 > 8.46177e-05 > 1 > ZINC01043465-635 $$$$ ZINC01044210 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.0555 6.2852 7.1379 C 0 0 0 0 0 0 -1.4527 5.0580 6.8025 C 0 0 0 0 0 0 -0.6278 4.9664 5.6642 C 0 0 0 0 0 0 -0.3899 6.1012 4.8580 C 0 0 0 0 0 0 -1.0134 7.3271 5.1926 C 0 0 0 0 0 0 -1.8389 7.4184 6.3310 C 0 0 0 0 0 0 0.4827 5.9800 3.6421 C 0 0 0 0 0 0 0.5564 4.9283 3.0101 O 0 0 0 0 0 0 1.2120 7.0647 3.3508 N 0 0 0 0 0 0 2.1581 7.1703 2.2467 C 0 0 0 0 0 0 3.5740 6.8035 2.7180 C 0 0 0 0 0 0 4.6155 7.0236 1.6077 C 0 0 0 0 0 0 4.5637 8.4016 1.0903 N 0 0 0 0 0 0 3.2274 8.7976 0.6041 C 0 0 0 0 0 0 2.1424 8.5971 1.6786 C 0 0 0 0 0 0 5.6964 9.1390 0.9452 C 0 0 0 0 0 0 6.8243 8.6789 1.1223 O 0 0 0 0 0 0 5.5710 10.5760 0.5272 C 0 0 0 0 0 0 6.0635 10.9616 -0.7392 C 0 0 0 0 0 0 5.9684 12.2997 -1.1677 C 0 0 0 0 0 0 5.3910 13.2665 -0.3240 C 0 0 0 0 0 0 4.9215 12.8953 0.9502 C 0 0 0 0 0 0 5.0149 11.5582 1.3858 C 0 0 0 0 0 0 4.4040 11.1407 3.1446 Br 0 0 0 0 0 0 -2.6905 6.3544 8.0095 H 0 0 0 0 0 0 -1.6252 4.1847 7.4150 H 0 0 0 0 0 0 -0.1725 4.0200 5.4061 H 0 0 0 0 0 0 -0.8757 8.2023 4.5747 H 0 0 0 0 0 0 -2.3124 8.3565 6.5826 H 0 0 0 0 0 0 1.1216 7.8490 3.9763 H 0 0 0 0 0 0 1.8669 6.4838 1.4478 H 0 0 0 0 0 0 3.8470 7.4048 3.5868 H 0 0 0 0 0 0 3.6007 5.7621 3.0432 H 0 0 0 0 0 0 4.4325 6.3352 0.7817 H 0 0 0 0 0 0 5.5993 6.7623 2.0021 H 0 0 0 0 0 0 2.9945 8.1779 -0.2629 H 0 0 0 0 0 0 3.1791 9.8242 0.2437 H 0 0 0 0 0 0 1.1623 8.8172 1.2530 H 0 0 0 0 0 0 2.2940 9.3172 2.4825 H 0 0 0 0 0 0 6.5169 10.2229 -1.3857 H 0 0 0 0 0 0 6.3440 12.5845 -2.1407 H 0 0 0 0 0 0 5.3206 14.2951 -0.6478 H 0 0 0 0 0 0 4.4962 13.6415 1.6054 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 M END > ZINC01044210 > 29.7526 > 9.12566e-05 > 1 > ZINC01044210-636 $$$$ ZINC01047527 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.8904 10.9177 0.1367 C 0 0 0 0 0 0 4.8905 9.8020 0.1608 C 0 0 0 0 0 0 4.6428 8.4581 0.3230 C 0 0 0 0 0 0 6.1295 7.5335 0.3175 S 0 0 0 0 0 0 7.0360 9.0242 0.0624 C 0 0 0 0 0 0 6.2478 10.1000 -0.0020 N 0 0 0 0 0 0 8.4926 9.0331 -0.0664 C 0 0 0 0 0 0 9.2757 7.9001 0.2385 C 0 0 0 0 0 0 10.6726 7.9711 0.0918 C 0 0 0 0 0 0 11.2403 9.1760 -0.3540 C 0 0 0 0 0 0 10.5083 10.2655 -0.6477 N 0 0 0 0 0 0 9.1678 10.1927 -0.5024 C 0 0 0 0 0 0 3.3753 7.7279 0.5411 C 0 0 0 0 0 0 2.4026 8.3043 1.0247 O 0 0 0 0 0 0 3.3466 6.4486 0.1346 N 0 0 0 0 0 0 2.2624 5.6410 0.2257 N 0 0 0 0 0 0 2.3958 4.4263 -0.1697 C 0 0 0 0 0 0 1.3028 3.4357 -0.1346 C 0 0 0 0 0 0 1.6748 2.0917 0.1006 C 0 0 0 0 0 0 0.7073 1.0709 0.1647 C 0 0 0 0 0 0 -0.6517 1.3821 -0.0133 C 0 0 0 0 0 0 -1.0358 2.7121 -0.2631 C 0 0 0 0 0 0 -0.0745 3.7412 -0.3312 C 0 0 0 0 0 0 -0.6506 5.3302 -0.7061 Cl 0 0 0 0 0 0 3.4044 11.0267 1.1064 H 0 0 0 0 0 0 4.3548 11.8729 -0.1093 H 0 0 0 0 0 0 3.1097 10.7304 -0.6006 H 0 0 0 0 0 0 8.8272 6.9816 0.5854 H 0 0 0 0 0 0 11.3001 7.1220 0.3183 H 0 0 0 0 0 0 12.3094 9.2666 -0.4778 H 0 0 0 0 0 0 8.6243 11.0925 -0.7513 H 0 0 0 0 0 0 4.1743 6.0481 -0.2754 H 0 0 0 0 0 0 3.3660 4.0783 -0.5279 H 0 0 0 0 0 0 2.7136 1.8329 0.2486 H 0 0 0 0 0 0 1.0076 0.0498 0.3538 H 0 0 0 0 0 0 -1.3993 0.6031 0.0357 H 0 0 0 0 0 0 -2.0790 2.9497 -0.4131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 M END > ZINC01047527 > -1.13265 > 0.00010814 > 1 > ZINC01047527-637 $$$$ ZINC01048264 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.8117 2.3675 0.5378 C 0 0 0 0 0 0 4.0656 3.6151 0.2073 C 0 0 0 0 0 0 2.7583 4.0173 0.2655 C 0 0 0 0 0 0 2.7491 5.3806 -0.1444 C 0 0 0 0 0 0 3.9758 5.7568 -0.4751 N 0 0 0 0 0 0 4.8123 4.6547 -0.2474 O 0 0 0 0 0 0 1.6367 6.3264 -0.2934 C 0 0 0 0 0 0 1.4485 6.9499 -1.5477 C 0 0 0 0 0 0 0.3870 7.8519 -1.7543 C 0 0 0 0 0 0 -0.4996 8.1421 -0.7015 C 0 0 0 0 0 0 -0.3173 7.5336 0.5547 C 0 0 0 0 0 0 0.7449 6.6312 0.7659 C 0 0 0 0 0 0 0.9260 5.9439 2.3423 Cl 0 0 0 0 0 0 1.6184 3.2801 0.6793 N 0 0 0 0 0 0 1.3922 1.9340 0.4838 C 0 0 0 0 0 0 2.1542 1.1215 -0.0353 O 0 0 0 0 0 0 0.1709 1.6495 0.9597 O 0 0 0 0 0 0 -0.3575 0.3302 0.8675 C 0 0 1 0 0 0 0.0663 -0.1693 -0.0058 H 0 0 0 0 0 0 0.0274 -0.4665 2.1246 C 0 0 0 0 0 0 -1.8663 0.3510 0.6697 C 0 0 0 0 0 0 -2.4775 -0.5170 -0.2543 C 0 0 0 0 0 0 -3.8752 -0.4792 -0.3983 C 0 0 0 0 0 0 -4.6080 0.4237 0.3908 C 0 0 0 0 0 0 -4.0340 1.2535 1.2822 N 0 0 0 0 0 0 -2.6933 1.2140 1.4160 C 0 0 0 0 0 0 4.7800 1.6690 -0.2979 H 0 0 0 0 0 0 5.8565 2.5860 0.7568 H 0 0 0 0 0 0 4.3804 1.8773 1.4099 H 0 0 0 0 0 0 2.1296 6.7286 -2.3575 H 0 0 0 0 0 0 0.2556 8.3205 -2.7195 H 0 0 0 0 0 0 -1.3149 8.8349 -0.8544 H 0 0 0 0 0 0 -0.9926 7.7640 1.3659 H 0 0 0 0 0 0 0.8350 3.7894 1.0604 H 0 0 0 0 0 0 1.1106 -0.5218 2.2378 H 0 0 0 0 0 0 -0.3782 -0.0087 3.0272 H 0 0 0 0 0 0 -0.3474 -1.4887 2.0701 H 0 0 0 0 0 0 -1.8863 -1.2018 -0.8448 H 0 0 0 0 0 0 -4.3797 -1.1280 -1.0989 H 0 0 0 0 0 0 -5.6833 0.4790 0.3056 H 0 0 0 0 0 0 -2.2694 1.8902 2.1439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 M END > ZINC01048264 > 18_S_17_21_20_19 > -21.6103 > 7.85887e-05 > 1 > 18_S_17_21_20_19 > 18_S_17_21_20_19 > ZINC01048264-638 $$$$ ZINC01049491 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.3374 0.9556 1.1218 C 0 0 0 0 0 0 1.2036 1.8275 0.5998 C 0 0 0 0 0 0 1.4698 2.9056 0.0761 O 0 0 0 0 0 0 -0.0348 1.3256 0.7472 N 0 0 0 0 0 0 -1.2878 1.8842 0.3715 C 0 0 0 0 0 0 -1.4833 3.2524 0.0674 C 0 0 0 0 0 0 -2.7602 3.7324 -0.2834 C 0 0 0 0 0 0 -3.8723 2.8579 -0.3311 C 0 0 0 0 0 0 -3.6739 1.4952 -0.0144 C 0 0 0 0 0 0 -2.3973 1.0148 0.3357 C 0 0 0 0 0 0 -5.2418 3.3269 -0.6998 C 0 0 0 0 0 0 -6.2143 2.5718 -0.7273 O 0 0 0 0 0 0 -5.3986 4.8110 -1.0557 C 0 0 0 0 0 0 -7.1065 5.2877 -1.4744 S 0 0 0 0 0 0 -6.8858 7.0289 -1.5302 C 0 0 0 0 0 0 -7.7894 7.9030 -1.0925 N 0 0 0 0 0 0 -7.4030 9.2421 -1.2440 C 0 0 0 0 0 0 -6.1581 9.3472 -1.8217 C 0 0 0 0 0 0 -5.4502 7.7982 -2.1892 S 0 0 0 0 0 0 -8.2982 10.3242 -0.8021 C 0 0 0 0 0 0 -7.8582 11.6681 -0.8096 C 0 0 0 0 0 0 -8.7125 12.7075 -0.3908 C 0 0 0 0 0 0 -10.0197 12.4152 0.0405 C 0 0 0 0 0 0 -10.4705 11.0824 0.0525 C 0 0 0 0 0 0 -9.6147 10.0447 -0.3663 C 0 0 0 0 0 0 2.3692 0.0069 0.5864 H 0 0 0 0 0 0 3.2958 1.4564 0.9809 H 0 0 0 0 0 0 2.2119 0.7585 2.1864 H 0 0 0 0 0 0 -0.0764 0.4014 1.1447 H 0 0 0 0 0 0 -0.6677 3.9591 0.1023 H 0 0 0 0 0 0 -2.8558 4.7835 -0.5099 H 0 0 0 0 0 0 -4.5077 0.8065 -0.0400 H 0 0 0 0 0 0 -2.2824 -0.0336 0.5700 H 0 0 0 0 0 0 -5.0707 5.4082 -0.2051 H 0 0 0 0 0 0 -4.7476 5.0377 -1.8992 H 0 0 0 0 0 0 -5.6143 10.2463 -2.0629 H 0 0 0 0 0 0 -6.8593 11.9161 -1.1328 H 0 0 0 0 0 0 -8.3643 13.7303 -0.3999 H 0 0 0 0 0 0 -10.6759 13.2114 0.3619 H 0 0 0 0 0 0 -11.4733 10.8527 0.3825 H 0 0 0 0 0 0 -9.9781 9.0270 -0.3521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01049491 > 8.05602 > 9.37321e-05 > 1 > ZINC01049491-639 $$$$ ZINC01049541 3D Structure written by MMmdl. 51 56 0 0 1 0 999 V2000 0.7324 -0.2877 -1.3868 C 0 0 0 0 0 0 0.0649 -0.0274 -0.0197 C 0 0 1 0 0 0 -0.1345 1.0434 0.0142 H 0 0 0 0 0 0 -1.2877 -0.8025 0.2595 C 0 0 1 0 0 0 -1.1157 -2.3471 0.4363 C 0 0 0 0 0 0 0.0922 -3.0683 0.3889 C 0 0 0 0 0 0 -0.0491 -4.4646 0.5835 C 0 0 0 0 0 0 -1.3024 -5.0906 0.8133 C 0 0 0 0 0 0 -2.5167 -4.3675 0.8726 C 0 0 0 0 0 0 -2.3547 -2.9900 0.6777 C 0 0 0 0 0 0 -3.5113 -1.9978 0.6984 C 0 0 1 0 0 0 -3.2301 -0.9446 1.7697 C 0 0 0 0 0 0 -2.0085 -0.2731 1.5373 C 0 0 0 0 0 0 -1.5541 0.7613 2.3756 C 0 0 0 0 0 0 -2.4240 1.0612 3.4530 C 0 0 0 0 0 0 -3.6500 0.3780 3.6703 C 0 0 0 0 0 0 -4.1043 -0.6635 2.8270 C 0 0 0 0 0 0 -3.5891 -1.3497 -0.6924 C 0 0 2 0 0 0 -3.7774 -2.1019 -1.4589 H 0 0 0 0 0 0 -2.2707 -0.6101 -0.9537 C 0 0 1 0 0 0 -1.8315 -0.9988 -1.8714 H 0 0 0 0 0 0 -2.7482 0.8220 -1.2110 C 0 0 0 0 0 0 -1.9798 1.7382 -1.5070 O 0 0 0 0 0 0 -4.0788 0.9187 -1.0950 N 0 0 0 0 0 0 -4.6429 -0.2567 -0.8012 C 0 0 0 0 0 0 -5.8431 -0.4760 -0.6342 O 0 0 0 0 0 0 -4.8058 2.1167 -1.3014 C 0 0 0 0 0 0 -5.3608 2.8168 -0.2070 C 0 0 0 0 0 0 -6.0767 4.0095 -0.4284 C 0 0 0 0 0 0 -6.2400 4.5021 -1.7386 C 0 0 0 0 0 0 -5.6898 3.8001 -2.8296 C 0 0 0 0 0 0 -4.9744 2.6076 -2.6129 C 0 0 0 0 0 0 -4.4589 1.9262 -3.6645 F 0 0 0 0 0 0 1.0470 -0.2486 0.9786 O 0 0 0 0 0 0 0.1270 0.0929 -2.2088 H 0 0 0 0 0 0 1.6929 0.2229 -1.4590 H 0 0 0 0 0 0 0.9096 -1.3448 -1.5762 H 0 0 0 0 0 0 1.0620 -2.6205 0.2395 H 0 0 0 0 0 0 0.8398 -5.0782 0.5656 H 0 0 0 0 0 0 -1.3283 -6.1609 0.9585 H 0 0 0 0 0 0 -3.4727 -4.8356 1.0572 H 0 0 0 0 0 0 -4.4427 -2.5189 0.9274 H 0 0 0 0 0 0 -0.6237 1.2904 2.2364 H 0 0 0 0 0 0 -2.1382 1.8421 4.1429 H 0 0 0 0 0 0 -4.2592 0.6625 4.5160 H 0 0 0 0 0 0 -5.0378 -1.1850 2.9836 H 0 0 0 0 0 0 -5.2391 2.4434 0.8003 H 0 0 0 0 0 0 -6.5012 4.5464 0.4080 H 0 0 0 0 0 0 -6.7895 5.4167 -1.9078 H 0 0 0 0 0 0 -5.8161 4.1714 -3.8356 H 0 0 0 0 0 0 1.7395 0.3862 0.8768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 4 13 1 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 34 51 1 0 0 0 M END > ZINC01049541 > 2_S_34_4_1_3 > 4_ANR_2_5_13_20 > 11_ANR_10_12_18_42 > 18_R_25_20_11_19 > 20_R_22_4_18_21 > 49.4477 > 6.53479e-05 > 1 > 2_S_34_4_1_3 > 4_ANR_2_5_13_20 > 11_ANR_10_12_18_42 > 18_R_25_20_11_19 > 20_R_22_4_18_21 > 2_S_34_4_1_3 > 4_ANR_2_5_13_20 > 11_ANR_10_12_18_42 > 18_R_25_20_11_19 > 20_R_22_4_18_21 > ZINC01049541-640 $$$$ ZINC01050062 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.9761 -8.2821 -2.3728 C 0 0 0 0 0 0 2.0815 -8.9954 -1.1628 C 0 0 0 0 0 0 2.2416 -8.3034 0.0534 C 0 0 0 0 0 0 2.2998 -6.8954 0.0584 C 0 0 0 0 0 0 2.1868 -6.1733 -1.1507 C 0 0 0 0 0 0 2.0259 -6.8739 -2.3664 C 0 0 0 0 0 0 2.2062 -4.6707 -1.1248 C 0 0 0 0 0 0 2.0479 -4.0065 -2.1552 O 0 0 0 0 0 0 2.4068 -4.1119 0.0910 N 0 0 0 0 0 0 2.9227 -4.8398 1.2755 C 0 0 0 0 0 0 2.4697 -6.2260 1.2111 N 0 0 0 0 0 0 2.5423 -4.2502 2.6458 C 0 0 0 0 0 0 3.5619 -4.8434 3.6267 C 0 0 0 0 0 0 4.8165 -5.1467 2.7908 C 0 0 0 0 0 0 4.4572 -4.7981 1.3381 C 0 0 0 0 0 0 2.3680 -2.6974 0.1219 N 0 0 0 0 0 0 1.2529 -2.0516 0.4899 C 0 0 0 0 0 0 0.3137 -2.5920 1.0713 O 0 0 0 0 0 0 1.1838 -0.6052 0.0896 C 0 0 0 0 0 0 -0.0650 -0.0289 -0.2337 C 0 0 0 0 0 0 -0.1538 1.3300 -0.5960 C 0 0 0 0 0 0 1.0052 2.1272 -0.6277 C 0 0 0 0 0 0 2.2521 1.5667 -0.2924 C 0 0 0 0 0 0 2.3429 0.2074 0.0697 C 0 0 0 0 0 0 0.8879 3.9620 -1.1147 Br 0 0 0 0 0 0 1.8495 -8.8133 -3.3055 H 0 0 0 0 0 0 2.0379 -10.0747 -1.1670 H 0 0 0 0 0 0 2.3222 -8.8604 0.9753 H 0 0 0 0 0 0 1.9315 -6.3286 -3.2951 H 0 0 0 0 0 0 2.5568 -6.7612 2.0626 H 0 0 0 0 0 0 2.6669 -3.1680 2.6621 H 0 0 0 0 0 0 1.5083 -4.4570 2.9267 H 0 0 0 0 0 0 3.1715 -5.7659 4.0584 H 0 0 0 0 0 0 3.7695 -4.1613 4.4520 H 0 0 0 0 0 0 5.0702 -6.2044 2.8737 H 0 0 0 0 0 0 5.6816 -4.5767 3.1315 H 0 0 0 0 0 0 4.9338 -5.4652 0.6182 H 0 0 0 0 0 0 4.8101 -3.7889 1.1211 H 0 0 0 0 0 0 2.9976 -2.3088 -0.5620 H 0 0 0 0 0 0 -0.9603 -0.6352 -0.2052 H 0 0 0 0 0 0 -1.1111 1.7629 -0.8470 H 0 0 0 0 0 0 3.1368 2.1863 -0.3089 H 0 0 0 0 0 0 3.3070 -0.1970 0.3413 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC01050062 > -0.944198 > 7.42606e-05 > 1 > ZINC01050062-641 $$$$ ZINC01050298 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -7.4287 10.4651 -2.0548 C 0 0 0 0 0 0 -6.8027 10.7948 -0.7152 C 0 0 0 0 0 0 -7.3388 11.8263 0.0806 C 0 0 0 0 0 0 -6.7581 12.1258 1.3268 C 0 0 0 0 0 0 -5.6409 11.3998 1.7821 C 0 0 0 0 0 0 -5.0898 10.3656 0.9875 C 0 0 0 0 0 0 -5.6852 10.0666 -0.2573 C 0 0 0 0 0 0 -3.9754 9.5737 1.3774 N 0 0 0 0 0 0 -3.0723 9.7650 2.3552 C 0 0 0 0 0 0 -3.0627 10.7260 3.1196 O 0 0 0 0 0 0 -1.9870 8.6975 2.4996 C 0 0 0 0 0 0 -1.9347 7.4643 1.1522 S 0 0 0 0 0 0 -0.5771 6.5033 1.7346 C 0 0 0 0 0 0 0.1092 6.6593 2.8828 N 0 0 0 0 0 0 1.1175 5.6523 2.9324 N 0 0 0 0 0 0 0.9773 4.9634 1.8285 C 0 0 0 0 0 0 -0.0340 5.4698 1.1122 N 0 0 0 0 0 0 -0.2129 4.7834 -0.0415 C 0 0 0 0 0 0 -1.1118 4.9190 -1.0956 C 0 0 0 0 0 0 -0.9758 3.9847 -2.1454 C 0 0 0 0 0 0 0.0151 2.9776 -2.1184 C 0 0 0 0 0 0 0.9197 2.8541 -1.0409 C 0 0 0 0 0 0 0.7789 3.7787 -0.0107 C 0 0 0 0 0 0 1.4888 3.9215 1.1516 N 0 0 0 0 0 0 2.6006 3.0969 1.5849 C 0 0 0 0 0 0 -7.9215 11.3394 -2.4812 H 0 0 0 0 0 0 -6.6734 10.1271 -2.7648 H 0 0 0 0 0 0 -8.1712 9.6753 -1.9389 H 0 0 0 0 0 0 -8.1968 12.3897 -0.2574 H 0 0 0 0 0 0 -7.1703 12.9140 1.9397 H 0 0 0 0 0 0 -5.2307 11.6524 2.7480 H 0 0 0 0 0 0 -5.2830 9.2756 -0.8732 H 0 0 0 0 0 0 -3.7911 8.7564 0.8149 H 0 0 0 0 0 0 -2.1395 8.1857 3.4504 H 0 0 0 0 0 0 -1.0205 9.1995 2.5612 H 0 0 0 0 0 0 -1.8706 5.6869 -1.1217 H 0 0 0 0 0 0 -1.6465 4.0416 -2.9910 H 0 0 0 0 0 0 0.0837 2.2831 -2.9437 H 0 0 0 0 0 0 1.6758 2.0829 -1.0243 H 0 0 0 0 0 0 3.4093 3.1547 0.8560 H 0 0 0 0 0 0 2.9727 3.4415 2.5511 H 0 0 0 0 0 0 2.2758 2.0608 1.6827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01050298 > 27.9211 > 0.000136893 > 1 > ZINC01050298-642 $$$$ ZINC01051584 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 13.1498 -6.1781 1.0673 C 0 0 0 0 0 0 13.2771 -6.9821 -0.0829 C 0 0 0 0 0 0 12.2407 -7.0177 -1.0371 C 0 0 0 0 0 0 11.0740 -6.2508 -0.8454 C 0 0 0 0 0 0 10.9525 -5.4493 0.3061 C 0 0 0 0 0 0 11.9856 -5.4096 1.2639 C 0 0 0 0 0 0 9.7217 -4.6848 0.4508 C 0 0 0 0 0 0 8.7290 -4.7450 -0.4589 C 0 0 0 0 0 0 8.9072 -5.5755 -1.6902 C 0 0 0 0 0 0 8.0628 -5.6139 -2.5837 O 0 0 0 0 0 0 10.0738 -6.2930 -1.7910 O 0 0 0 0 0 0 7.5256 -3.9164 -0.2732 C 0 0 0 0 0 0 7.6419 -2.5137 -0.3650 C 0 0 0 0 0 0 6.5069 -1.6947 -0.2153 C 0 0 0 0 0 0 5.2386 -2.2706 0.0368 C 0 0 0 0 0 0 5.1287 -3.6751 0.1216 C 0 0 0 0 0 0 6.2614 -4.5000 -0.0242 C 0 0 0 0 0 0 6.0695 -6.2100 0.1479 Cl 0 0 0 0 0 0 4.0471 -1.5070 0.1755 N 0 0 0 0 0 0 3.9048 -0.2079 0.4880 C 0 0 0 0 0 0 4.8226 0.5387 0.8215 O 0 0 0 0 0 0 2.4831 0.2722 0.5159 C 0 0 0 0 0 0 1.5379 -0.1837 -0.4334 C 0 0 0 0 0 0 0.2098 0.2845 -0.3951 C 0 0 0 0 0 0 -0.1877 1.2153 0.5825 C 0 0 0 0 0 0 0.7647 1.7067 1.5128 C 0 0 0 0 0 0 2.0877 1.2278 1.4769 C 0 0 0 0 0 0 0.4206 2.6419 2.4617 O 0 0 0 0 0 0 -0.8016 3.3219 2.1991 C 0 0 0 0 0 0 -1.8805 2.3011 1.8048 C 0 0 0 0 0 0 -1.4961 1.6410 0.6036 O 0 0 0 0 0 0 13.9449 -6.1517 1.7989 H 0 0 0 0 0 0 14.1696 -7.5722 -0.2344 H 0 0 0 0 0 0 12.3391 -7.6337 -1.9192 H 0 0 0 0 0 0 11.8899 -4.7956 2.1477 H 0 0 0 0 0 0 9.6192 -4.0633 1.3282 H 0 0 0 0 0 0 8.6016 -2.0594 -0.5651 H 0 0 0 0 0 0 6.6318 -0.6255 -0.3093 H 0 0 0 0 0 0 4.1729 -4.1401 0.3127 H 0 0 0 0 0 0 3.1784 -2.0053 0.0704 H 0 0 0 0 0 0 1.8220 -0.8844 -1.2053 H 0 0 0 0 0 0 -0.5115 -0.0700 -1.1169 H 0 0 0 0 0 0 2.8075 1.6040 2.1904 H 0 0 0 0 0 0 -1.1019 3.8667 3.0941 H 0 0 0 0 0 0 -0.6542 4.0570 1.4066 H 0 0 0 0 0 0 -2.0293 1.5681 2.5991 H 0 0 0 0 0 0 -2.8356 2.8008 1.6429 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01051584 > 29.889 > 0.000104239 > 1 > ZINC01051584-643 $$$$ ZINC01052183 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.3279 7.7663 -3.0623 C 0 0 0 0 0 0 -4.1185 6.6149 -3.6246 C 0 0 0 0 0 0 -4.7851 6.6980 -4.8226 C 0 0 0 0 0 0 -5.6482 5.2313 -5.1801 S 0 0 0 0 0 0 -5.1032 4.4683 -3.7029 C 0 0 0 0 0 0 -4.2839 5.3285 -2.9971 C 0 0 0 0 0 0 -3.6570 4.9137 -1.7044 C 0 0 0 0 0 0 -4.2873 4.3213 -0.8305 O 0 0 0 0 0 0 -2.3377 5.1381 -1.6366 N 0 0 0 0 0 0 -1.3939 4.5750 -0.6683 C 0 0 0 0 0 0 -1.5439 3.0890 -0.3488 C 0 0 0 0 0 0 -1.8115 2.1359 -1.3526 C 0 0 0 0 0 0 -1.9373 0.7845 -0.9918 C 0 0 0 0 0 0 -1.7820 0.4342 0.3593 C 0 0 0 0 0 0 -1.5113 1.3318 1.3253 N 0 0 0 0 0 0 -1.4044 2.6279 0.9756 C 0 0 0 0 0 0 -5.4494 3.2087 -3.3192 N 0 0 0 0 0 0 -5.9554 2.1937 -4.0347 C 0 0 0 0 0 0 -6.2395 2.2375 -5.2309 O 0 0 0 0 0 0 -6.1375 0.9486 -3.2629 C 0 0 0 0 0 0 -6.6552 -0.2631 -3.6313 C 0 0 0 0 0 0 -6.5760 -1.1067 -2.4872 C 0 0 0 0 0 0 -6.0127 -0.3490 -1.4999 C 0 0 0 0 0 0 -5.7380 0.9037 -1.9555 O 0 0 0 0 0 0 -4.8459 7.8509 -5.7709 C 0 0 0 0 0 0 -2.2816 7.7127 -3.3626 H 0 0 0 0 0 0 -3.7152 8.7263 -3.4046 H 0 0 0 0 0 0 -3.3662 7.7918 -1.9730 H 0 0 0 0 0 0 -1.9444 5.6256 -2.4265 H 0 0 0 0 0 0 -1.4868 5.1480 0.2558 H 0 0 0 0 0 0 -0.3804 4.7430 -1.0336 H 0 0 0 0 0 0 -1.9270 2.4341 -2.3844 H 0 0 0 0 0 0 -2.1550 0.0299 -1.7332 H 0 0 0 0 0 0 -1.8722 -0.5957 0.6719 H 0 0 0 0 0 0 -1.1932 3.3177 1.7795 H 0 0 0 0 0 0 -5.2687 2.9748 -2.3496 H 0 0 0 0 0 0 -7.0416 -0.4999 -4.6124 H 0 0 0 0 0 0 -6.8919 -2.1361 -2.3983 H 0 0 0 0 0 0 -5.7501 -0.5319 -0.4673 H 0 0 0 0 0 0 -3.8470 8.2222 -5.9998 H 0 0 0 0 0 0 -5.3157 7.5622 -6.7117 H 0 0 0 0 0 0 -5.4266 8.6704 -5.3472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01052183 > -15.4001 > 0.000109696 > 1 > ZINC01052183-644 $$$$ ZINC01052408 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.2480 7.7780 -3.1310 C 0 0 0 0 0 0 -4.0658 6.6325 -3.6651 C 0 0 0 0 0 0 -4.6734 6.6739 -4.8969 C 0 0 0 0 0 0 -5.5835 5.2253 -5.2156 S 0 0 0 0 0 0 -5.1429 4.5317 -3.6729 C 0 0 0 0 0 0 -4.3178 5.3929 -2.9765 C 0 0 0 0 0 0 -3.7663 5.0096 -1.6403 C 0 0 0 0 0 0 -4.4519 4.4556 -0.7810 O 0 0 0 0 0 0 -2.4448 5.1876 -1.5152 N 0 0 0 0 0 0 -1.5862 4.5133 -0.5419 C 0 0 0 0 0 0 -1.7824 3.0027 -0.4597 C 0 0 0 0 0 0 -1.6062 2.1855 -1.5932 C 0 0 0 0 0 0 -1.8169 0.8025 -1.4717 C 0 0 0 0 0 0 -2.1925 0.2876 -0.2201 C 0 0 0 0 0 0 -2.3625 1.0591 0.8700 N 0 0 0 0 0 0 -2.1649 2.3863 0.7490 C 0 0 0 0 0 0 -5.5713 3.3190 -3.2318 N 0 0 0 0 0 0 -5.8892 2.2200 -3.9308 C 0 0 0 0 0 0 -5.9914 2.1685 -5.1557 O 0 0 0 0 0 0 -6.1837 1.0145 -3.0816 C 0 0 0 0 0 0 -5.5349 0.8184 -1.8368 C 0 0 0 0 0 0 -5.8116 -0.3236 -1.0602 C 0 0 0 0 0 0 -6.7287 -1.2858 -1.5235 C 0 0 0 0 0 0 -7.3657 -1.1082 -2.7665 C 0 0 0 0 0 0 -7.0906 0.0349 -3.5430 C 0 0 0 0 0 0 -4.6381 7.7718 -5.9095 C 0 0 0 0 0 0 -2.1948 7.6663 -3.3878 H 0 0 0 0 0 0 -3.5815 8.7337 -3.5361 H 0 0 0 0 0 0 -3.3249 7.8613 -2.0467 H 0 0 0 0 0 0 -1.9923 5.6512 -2.2875 H 0 0 0 0 0 0 -1.7627 4.9587 0.4389 H 0 0 0 0 0 0 -0.5440 4.7158 -0.7904 H 0 0 0 0 0 0 -1.3230 2.6122 -2.5443 H 0 0 0 0 0 0 -1.7008 0.1448 -2.3206 H 0 0 0 0 0 0 -2.3660 -0.7707 -0.0922 H 0 0 0 0 0 0 -2.3198 2.9722 1.6431 H 0 0 0 0 0 0 -5.5403 3.1875 -2.2292 H 0 0 0 0 0 0 -4.8147 1.5330 -1.4622 H 0 0 0 0 0 0 -5.3168 -0.4599 -0.1088 H 0 0 0 0 0 0 -6.9403 -2.1619 -0.9276 H 0 0 0 0 0 0 -8.0648 -1.8489 -3.1269 H 0 0 0 0 0 0 -7.5786 0.1638 -4.4994 H 0 0 0 0 0 0 -3.6139 8.0863 -6.1100 H 0 0 0 0 0 0 -5.0766 7.4497 -6.8546 H 0 0 0 0 0 0 -5.1999 8.6385 -5.5607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01052408 > -16.2391 > 0.000118449 > 1 > ZINC01052408-645 $$$$ ZINC01053467 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.0537 6.2277 3.2678 C 0 0 0 0 0 0 -3.2063 6.6261 1.9266 C 0 0 0 0 0 0 -3.2724 5.6576 0.9066 C 0 0 0 0 0 0 -3.1865 4.2823 1.2177 C 0 0 0 0 0 0 -3.0294 3.8908 2.5686 C 0 0 0 0 0 0 -2.9647 4.8601 3.5882 C 0 0 0 0 0 0 -3.2700 3.2520 0.0920 C 0 0 1 0 0 0 -3.7116 3.7236 -0.7875 H 0 0 0 0 0 0 -1.8615 2.7939 -0.3142 C 0 0 0 0 0 0 -1.2484 3.4247 -1.1729 O 0 0 0 0 0 0 -1.4016 1.7025 0.3189 N 0 0 0 0 0 0 -0.1573 1.0436 0.1978 C 0 0 0 0 0 0 0.8369 1.4529 -0.5989 N 0 0 0 0 0 0 1.9435 0.6188 -0.5184 N 0 0 0 0 0 0 1.7564 -0.3925 0.3357 C 0 0 0 0 0 0 0.1832 -0.4074 1.1256 S 0 0 0 0 0 0 2.8062 -1.4222 0.5874 C 0 0 0 0 0 0 3.1147 -2.4767 -0.4508 C 0 0 0 0 0 0 2.4526 -2.8714 0.8453 C 0 0 0 0 0 0 -4.3764 1.8715 0.5588 S 0 0 0 0 0 0 -6.0043 2.3945 0.1291 C 0 0 0 0 0 0 -6.5051 3.6311 0.5848 C 0 0 0 0 0 0 -7.8074 4.0354 0.2314 C 0 0 0 0 0 0 -8.6104 3.2032 -0.5734 C 0 0 0 0 0 0 -8.1122 1.9640 -1.0218 C 0 0 0 0 0 0 -6.8099 1.5587 -0.6685 C 0 0 0 0 0 0 -3.0010 6.9715 4.0499 H 0 0 0 0 0 0 -3.2683 7.6760 1.6785 H 0 0 0 0 0 0 -3.3817 5.9769 -0.1205 H 0 0 0 0 0 0 -2.9618 2.8464 2.8348 H 0 0 0 0 0 0 -2.8460 4.5545 4.6177 H 0 0 0 0 0 0 -2.0605 1.2896 0.9595 H 0 0 0 0 0 0 3.6401 -0.9908 1.1378 H 0 0 0 0 0 0 2.5064 -2.4817 -1.3535 H 0 0 0 0 0 0 4.1590 -2.7478 -0.5913 H 0 0 0 0 0 0 3.0541 -3.4120 1.5732 H 0 0 0 0 0 0 1.4050 -3.1623 0.7992 H 0 0 0 0 0 0 -5.9019 4.2709 1.2119 H 0 0 0 0 0 0 -8.1904 4.9832 0.5811 H 0 0 0 0 0 0 -9.6097 3.5140 -0.8438 H 0 0 0 0 0 0 -8.7284 1.3239 -1.6365 H 0 0 0 0 0 0 -6.4292 0.6083 -1.0130 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01053467 > 7_S_20_9_4_8 > 2.78387 > 0.000104306 > 1 > 7_S_20_9_4_8 > 7_S_20_9_4_8 > ZINC01053467-646 $$$$ ZINC01053468 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.9593 -3.9511 -8.5921 C 0 0 0 0 0 0 -5.0150 -3.0407 -8.7859 C 0 0 0 0 0 0 -5.7289 -2.5429 -7.6790 C 0 0 0 0 0 0 -5.3943 -2.9503 -6.3685 C 0 0 0 0 0 0 -4.3291 -3.8632 -6.1825 C 0 0 0 0 0 0 -3.6164 -4.3616 -7.2902 C 0 0 0 0 0 0 -6.1915 -2.4012 -5.1858 C 0 0 2 0 0 0 -7.1383 -2.0010 -5.5522 H 0 0 0 0 0 0 -5.4398 -1.2296 -4.5368 C 0 0 0 0 0 0 -5.6195 -0.0904 -4.9624 O 0 0 0 0 0 0 -4.6246 -1.5554 -3.5205 N 0 0 0 0 0 0 -3.7853 -0.7335 -2.7349 C 0 0 0 0 0 0 -3.6385 0.5843 -2.9162 N 0 0 0 0 0 0 -2.7514 1.1382 -2.0037 N 0 0 0 0 0 0 -2.2523 0.2265 -1.1628 C 0 0 0 0 0 0 -2.8371 -1.4134 -1.4233 S 0 0 0 0 0 0 -1.2793 0.5858 -0.0903 C 0 0 0 0 0 0 -1.2949 -0.0997 1.2593 C 0 0 0 0 0 0 -1.7326 1.3384 1.1396 C 0 0 0 0 0 0 -6.6072 -3.7387 -4.0085 S 0 0 0 0 0 0 -8.0986 -4.4614 -4.6099 C 0 0 0 0 0 0 -8.1949 -4.9037 -5.9451 C 0 0 0 0 0 0 -9.3941 -5.4774 -6.4109 C 0 0 0 0 0 0 -10.4952 -5.6130 -5.5424 C 0 0 0 0 0 0 -10.3956 -5.1781 -4.2060 C 0 0 0 0 0 0 -9.1964 -4.6045 -3.7393 C 0 0 0 0 0 0 -3.4105 -4.3313 -9.4417 H 0 0 0 0 0 0 -5.2751 -2.7197 -9.7844 H 0 0 0 0 0 0 -6.5324 -1.8379 -7.8408 H 0 0 0 0 0 0 -4.0525 -4.1921 -5.1917 H 0 0 0 0 0 0 -2.8050 -5.0594 -7.1415 H 0 0 0 0 0 0 -4.6381 -2.5334 -3.2789 H 0 0 0 0 0 0 -0.3156 0.8494 -0.5219 H 0 0 0 0 0 0 -2.0690 -0.8398 1.4525 H 0 0 0 0 0 0 -0.3351 -0.2957 1.7328 H 0 0 0 0 0 0 -2.7957 1.5545 1.2293 H 0 0 0 0 0 0 -1.0668 2.1063 1.5281 H 0 0 0 0 0 0 -7.3528 -4.8150 -6.6156 H 0 0 0 0 0 0 -9.4670 -5.8161 -7.4343 H 0 0 0 0 0 0 -11.4148 -6.0538 -5.9005 H 0 0 0 0 0 0 -11.2384 -5.2845 -3.5385 H 0 0 0 0 0 0 -9.1215 -4.2715 -2.7144 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01053468 > 7_R_20_9_4_8 > 2.78387 > 0.000128396 > 1 > 7_R_20_9_4_8 > 7_R_20_9_4_8 > ZINC01053468-647 $$$$ ZINC01054009 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -7.7771 -1.0579 -0.7884 C 0 0 0 0 0 0 -6.2950 -0.9271 -0.4778 C 0 0 0 0 0 0 -5.6778 0.3389 -0.6243 C 0 0 0 0 0 0 -4.3094 0.4501 -0.3363 C 0 0 0 0 0 0 -3.5716 -0.6300 0.0809 C 0 0 0 0 0 0 -4.1492 -1.9000 0.2372 C 0 0 0 0 0 0 -5.5324 -2.0552 -0.0545 C 0 0 0 0 0 0 -6.2116 -3.2966 0.0986 N 0 0 0 0 0 0 -5.7133 -4.5434 0.1397 C 0 0 0 0 0 0 -4.5372 -4.8397 -0.0575 O 0 0 0 0 0 0 -6.7450 -5.6181 0.3373 C 0 0 0 0 0 0 -7.8546 -5.4198 1.1943 C 0 0 0 0 0 0 -8.8040 -6.4457 1.3773 C 0 0 0 0 0 0 -8.6493 -7.6783 0.7161 C 0 0 0 0 0 0 -7.5407 -7.8894 -0.1240 C 0 0 0 0 0 0 -6.5897 -6.8656 -0.3078 C 0 0 0 0 0 0 -9.5634 -8.6602 0.8929 F 0 0 0 0 0 0 -2.3067 -0.2879 0.3022 N 0 0 0 0 0 0 -2.3357 1.0533 -0.0124 N 0 0 0 0 0 0 -3.5609 1.5448 -0.4096 N 0 0 0 0 0 0 -1.1772 1.8773 0.0696 C 0 0 0 0 0 0 0.0640 1.3386 0.4790 C 0 0 0 0 0 0 1.2079 2.1564 0.5593 C 0 0 0 0 0 0 1.1423 3.5250 0.2347 C 0 0 0 0 0 0 -0.0993 4.0689 -0.1762 C 0 0 0 0 0 0 -1.2444 3.2516 -0.2568 C 0 0 0 0 0 0 2.3095 4.2477 0.3419 O 0 0 0 0 0 0 2.2748 5.6298 0.0175 C 0 0 0 0 0 0 -7.9422 -1.8122 -1.5585 H 0 0 0 0 0 0 -8.3330 -1.3400 0.1060 H 0 0 0 0 0 0 -8.1904 -0.1172 -1.1540 H 0 0 0 0 0 0 -6.2339 1.2061 -0.9480 H 0 0 0 0 0 0 -3.5321 -2.7169 0.5796 H 0 0 0 0 0 0 -7.2156 -3.2486 0.1330 H 0 0 0 0 0 0 -7.9800 -4.4906 1.7310 H 0 0 0 0 0 0 -9.6504 -6.2963 2.0314 H 0 0 0 0 0 0 -7.4199 -8.8399 -0.6225 H 0 0 0 0 0 0 -5.7350 -7.0376 -0.9479 H 0 0 0 0 0 0 0.1475 0.2922 0.7343 H 0 0 0 0 0 0 2.1490 1.7292 0.8737 H 0 0 0 0 0 0 -0.2019 5.1112 -0.4358 H 0 0 0 0 0 0 -2.1797 3.6896 -0.5729 H 0 0 0 0 0 0 3.2693 6.0554 0.1507 H 0 0 0 0 0 0 1.9853 5.7882 -1.0222 H 0 0 0 0 0 0 1.5928 6.1757 0.6709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 20 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 18 2 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01054009 > 25.0587 > 0.000121103 > 1 > ZINC01054009-648 $$$$ ZINC01054797 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.6917 -8.9999 2.2626 C 0 0 0 0 0 0 -1.2120 -8.5945 3.5225 C 0 0 0 0 0 0 -0.3216 -7.5073 3.6209 C 0 0 0 0 0 0 0.1016 -6.8178 2.4628 C 0 0 0 0 0 0 -0.3895 -7.2298 1.2039 C 0 0 0 0 0 0 -1.2811 -8.3160 1.1027 C 0 0 0 0 0 0 1.0360 -5.6882 2.5596 C 0 0 0 0 0 0 2.1319 -5.5222 3.3873 C 0 0 0 0 0 0 2.9050 -3.9705 3.1607 S 0 0 0 0 0 0 1.7163 -3.6068 1.9194 C 0 0 0 0 0 0 0.8316 -4.5813 1.7211 N 0 0 0 0 0 0 1.6122 -2.4343 1.1461 N 0 0 0 0 0 0 2.3846 -1.3420 1.1755 C 0 0 0 0 0 0 3.3508 -1.1835 1.9195 O 0 0 0 0 0 0 1.9868 -0.2369 0.1877 C 0 0 1 0 0 0 1.5781 0.6070 0.7458 H 0 0 0 0 0 0 3.1377 0.2397 -0.7157 C 0 0 0 0 0 0 2.5980 0.0721 -2.1287 C 0 0 0 0 0 0 1.0912 0.0111 -1.9167 C 0 0 0 0 0 0 0.9844 -0.7240 -0.7094 O 0 0 0 0 0 0 2.7189 -6.4384 4.3622 C 0 0 0 0 0 0 2.9358 -7.7950 4.0333 C 0 0 0 0 0 0 3.4940 -8.6829 4.9732 C 0 0 0 0 0 0 3.8450 -8.2214 6.2554 C 0 0 0 0 0 0 3.6363 -6.8714 6.5941 C 0 0 0 0 0 0 3.0767 -5.9865 5.6521 C 0 0 0 0 0 0 -2.3757 -9.8329 2.1864 H 0 0 0 0 0 0 -1.5271 -9.1154 4.4150 H 0 0 0 0 0 0 0.0377 -7.2016 4.5930 H 0 0 0 0 0 0 -0.0782 -6.7086 0.3100 H 0 0 0 0 0 0 -1.6498 -8.6227 0.1346 H 0 0 0 0 0 0 0.8701 -2.3982 0.4621 H 0 0 0 0 0 0 4.0601 -0.3267 -0.5754 H 0 0 0 0 0 0 3.3628 1.2856 -0.5052 H 0 0 0 0 0 0 2.9002 0.8751 -2.8016 H 0 0 0 0 0 0 2.9470 -0.8720 -2.5493 H 0 0 0 0 0 0 0.6702 1.0092 -1.7833 H 0 0 0 0 0 0 0.5678 -0.4798 -2.7377 H 0 0 0 0 0 0 2.6717 -8.1620 3.0517 H 0 0 0 0 0 0 3.6533 -9.7180 4.7081 H 0 0 0 0 0 0 4.2747 -8.9010 6.9772 H 0 0 0 0 0 0 3.9053 -6.5128 7.5771 H 0 0 0 0 0 0 2.9186 -4.9537 5.9277 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01054797 > 15_R_20_13_17_16 > 15.9142 > 0.000109423 > 1 > 15_R_20_13_17_16 > 15_R_20_13_17_16 > ZINC01054797-649 $$$$ ZINC01054799 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -6.9934 1.9086 8.2743 C 0 0 0 0 0 0 -6.2571 1.1786 7.3220 C 0 0 0 0 0 0 -5.8425 1.7981 6.1264 C 0 0 0 0 0 0 -6.1605 3.1504 5.8698 C 0 0 0 0 0 0 -6.8945 3.8753 6.8347 C 0 0 0 0 0 0 -7.3115 3.2581 8.0304 C 0 0 0 0 0 0 -5.7299 3.7875 4.6179 C 0 0 0 0 0 0 -6.3989 4.6977 3.8193 C 0 0 0 0 0 0 -5.4419 5.2047 2.4469 S 0 0 0 0 0 0 -4.1627 4.1334 2.9965 C 0 0 0 0 0 0 -4.4582 3.4732 4.1139 N 0 0 0 0 0 0 -2.9079 3.9140 2.3958 N 0 0 0 0 0 0 -2.4069 4.4610 1.2821 C 0 0 0 0 0 0 -2.9916 5.2814 0.5769 O 0 0 0 0 0 0 -0.9937 3.9946 0.9069 C 0 0 2 0 0 0 -0.2950 4.8175 1.0663 H 0 0 0 0 0 0 -0.8688 3.4724 -0.5352 C 0 0 0 0 0 0 -0.2786 2.0785 -0.3783 C 0 0 0 0 0 0 0.3331 2.1186 1.0157 C 0 0 0 0 0 0 -0.6075 2.8955 1.7373 O 0 0 0 0 0 0 -7.7465 5.2470 3.9487 C 0 0 0 0 0 0 -8.8430 4.4017 4.2290 C 0 0 0 0 0 0 -10.1422 4.9287 4.3623 C 0 0 0 0 0 0 -10.3597 6.3111 4.2135 C 0 0 0 0 0 0 -9.2758 7.1632 3.9314 C 0 0 0 0 0 0 -7.9776 6.6328 3.8000 C 0 0 0 0 0 0 -7.3117 1.4348 9.1918 H 0 0 0 0 0 0 -6.0087 0.1437 7.5075 H 0 0 0 0 0 0 -5.2773 1.2326 5.3995 H 0 0 0 0 0 0 -7.1405 4.9127 6.6589 H 0 0 0 0 0 0 -7.8741 3.8221 8.7602 H 0 0 0 0 0 0 -2.2939 3.2477 2.8421 H 0 0 0 0 0 0 -0.1996 4.1180 -1.1045 H 0 0 0 0 0 0 -1.8213 3.4405 -1.0673 H 0 0 0 0 0 0 0.4468 1.8298 -1.1536 H 0 0 0 0 0 0 -1.0747 1.3333 -0.4074 H 0 0 0 0 0 0 0.4589 1.1269 1.4513 H 0 0 0 0 0 0 1.3024 2.6203 1.0076 H 0 0 0 0 0 0 -8.6898 3.3381 4.3446 H 0 0 0 0 0 0 -10.9712 4.2705 4.5778 H 0 0 0 0 0 0 -11.3561 6.7168 4.3142 H 0 0 0 0 0 0 -9.4386 8.2249 3.8154 H 0 0 0 0 0 0 -7.1546 7.2998 3.5873 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01054799 > 15_S_20_13_17_16 > 15.9142 > 6.06925e-05 > 1 > 15_S_20_13_17_16 > 15_S_20_13_17_16 > ZINC01054799-650 $$$$ ZINC01054862 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.0482 7.1261 -1.5851 C 0 0 0 0 0 0 -1.3698 5.8064 -1.4414 C 0 0 0 0 0 0 -1.9510 4.5754 -1.2713 C 0 0 0 0 0 0 -1.0044 3.5136 -1.1576 C 0 0 0 0 0 0 0.2925 3.9552 -1.2795 C 0 0 0 0 0 0 0.3683 5.6822 -1.4910 S 0 0 0 0 0 0 -1.3906 2.0872 -0.9775 C 0 0 0 0 0 0 -2.4270 1.6318 -1.4547 O 0 0 0 0 0 0 -0.5272 1.4000 -0.2119 N 0 0 0 0 0 0 -0.5478 0.0284 0.1561 C 0 0 0 0 0 0 0.6798 -0.5677 0.5140 C 0 0 0 0 0 0 0.7289 -1.9173 0.9104 C 0 0 0 0 0 0 -0.4517 -2.6822 0.9578 C 0 0 0 0 0 0 -1.6906 -2.0987 0.6073 C 0 0 0 0 0 0 -1.7336 -0.7414 0.2227 C 0 0 0 0 0 0 -2.9637 -2.8882 0.6824 C 0 0 0 0 0 0 -4.0223 -2.3687 1.0269 O 0 0 0 0 0 0 -2.8684 -4.1638 0.2982 N 0 0 0 0 0 0 -3.9876 -5.0891 0.2592 C 0 0 0 0 0 0 -3.5148 -6.5180 0.0659 C 0 0 0 0 0 0 -4.0241 -7.2982 -0.9934 C 0 0 0 0 0 0 -3.5794 -8.6225 -1.1746 C 0 0 0 0 0 0 -2.6256 -9.1727 -0.2967 C 0 0 0 0 0 0 -2.1171 -8.3987 0.7641 C 0 0 0 0 0 0 -2.5607 -7.0743 0.9454 C 0 0 0 0 0 0 -1.7204 7.8159 -0.8072 H 0 0 0 0 0 0 -1.8197 7.5740 -2.5524 H 0 0 0 0 0 0 -3.1309 7.0235 -1.5095 H 0 0 0 0 0 0 -3.0154 4.3916 -1.2203 H 0 0 0 0 0 0 1.2076 3.3826 -1.2853 H 0 0 0 0 0 0 0.2639 1.9380 0.0973 H 0 0 0 0 0 0 1.5967 0.0026 0.4854 H 0 0 0 0 0 0 1.6734 -2.3645 1.1849 H 0 0 0 0 0 0 -0.4005 -3.7116 1.2827 H 0 0 0 0 0 0 -2.6954 -0.3065 -0.0122 H 0 0 0 0 0 0 -1.9767 -4.4964 -0.0305 H 0 0 0 0 0 0 -4.5546 -5.0309 1.1905 H 0 0 0 0 0 0 -4.6667 -4.7959 -0.5432 H 0 0 0 0 0 0 -4.7560 -6.8856 -1.6732 H 0 0 0 0 0 0 -3.9711 -9.2172 -1.9874 H 0 0 0 0 0 0 -2.2866 -10.1893 -0.4354 H 0 0 0 0 0 0 -1.3891 -8.8228 1.4407 H 0 0 0 0 0 0 -2.1724 -6.4884 1.7664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01054862 > -10.1121 > 8.67649e-05 > 1 > ZINC01054862-651 $$$$ ZINC01055012 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 2.9359 2.4289 1.9166 C 0 0 0 0 0 0 1.9991 1.6637 1.0003 C 0 0 0 0 0 0 2.2350 0.2970 0.7386 C 0 0 0 0 0 0 1.3734 -0.4242 -0.1090 C 0 0 0 0 0 0 0.2695 0.2162 -0.7008 C 0 0 0 0 0 0 0.0367 1.5783 -0.4386 C 0 0 0 0 0 0 0.8953 2.3333 0.4163 C 0 0 0 0 0 0 0.5468 3.6735 0.5888 N 0 0 0 0 0 0 -0.5542 3.9453 -0.1176 C 0 0 0 0 0 0 -1.2584 2.6075 -1.0429 S 0 0 0 0 0 0 -1.0432 5.2676 -0.0390 N 0 0 0 0 0 0 -2.1398 5.7878 -0.6126 C 0 0 0 0 0 0 -2.8512 5.2017 -1.4252 O 0 0 0 0 0 0 -2.4210 7.2213 -0.2815 C 0 0 0 0 0 0 -2.9618 8.1441 -1.1294 C 0 0 0 0 0 0 -3.0654 9.3276 -0.4700 O 0 0 0 0 0 0 -2.6070 9.1577 0.8454 N 0 0 0 0 0 0 -2.2547 7.8849 0.9689 C 0 0 0 0 0 0 -1.7745 7.3889 2.2639 C 0 0 0 0 0 0 -2.2459 6.1644 2.7867 C 0 0 0 0 0 0 -1.7596 5.6780 4.0161 C 0 0 0 0 0 0 -0.8024 6.4177 4.7363 C 0 0 0 0 0 0 -0.3356 7.6453 4.2287 C 0 0 0 0 0 0 -0.8216 8.1284 2.9976 C 0 0 0 0 0 0 -3.4180 8.1196 -2.5495 C 0 0 0 0 0 0 3.3976 3.2553 1.3752 H 0 0 0 0 0 0 2.3810 2.8442 2.7587 H 0 0 0 0 0 0 3.7285 1.7926 2.3103 H 0 0 0 0 0 0 3.0803 -0.2051 1.1881 H 0 0 0 0 0 0 1.5621 -1.4716 -0.3041 H 0 0 0 0 0 0 -0.3989 -0.3271 -1.3531 H 0 0 0 0 0 0 -0.5092 5.8742 0.5611 H 0 0 0 0 0 0 -2.9872 5.5947 2.2446 H 0 0 0 0 0 0 -2.1234 4.7388 4.4080 H 0 0 0 0 0 0 -0.4305 6.0465 5.6809 H 0 0 0 0 0 0 0.3938 8.2180 4.7834 H 0 0 0 0 0 0 -0.4634 9.0721 2.6103 H 0 0 0 0 0 0 -4.2665 7.4456 -2.6672 H 0 0 0 0 0 0 -3.7244 9.1118 -2.8805 H 0 0 0 0 0 0 -2.6196 7.7737 -3.2055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01055012 > 0.702709 > 5.40043e-05 > 1 > ZINC01055012-652 $$$$ ZINC01055091 3D Structure written by MMmdl. 40 44 0 0 1 0 999 V2000 0.8824 11.1466 -2.2449 C 0 0 0 0 0 0 2.2541 10.8926 -2.0520 C 0 0 0 0 0 0 2.9000 9.8960 -2.8092 C 0 0 0 0 0 0 2.1794 9.1514 -3.7628 C 0 0 0 0 0 0 0.8005 9.4021 -3.9522 C 0 0 0 0 0 0 0.1553 10.4030 -3.1943 C 0 0 0 0 0 0 0.0281 8.5794 -4.9746 C 0 0 1 0 0 0 0.9608 7.9864 -6.0221 C 0 0 0 0 0 0 0.4724 7.6022 -7.2896 C 0 0 0 0 0 0 1.3468 7.0450 -8.2424 C 0 0 0 0 0 0 2.7094 6.8717 -7.9314 C 0 0 0 0 0 0 3.1988 7.2569 -6.6681 C 0 0 0 0 0 0 2.3304 7.8182 -5.7122 C 0 0 0 0 0 0 2.8300 8.1775 -4.4828 O 0 0 0 0 0 0 -0.7401 7.4541 -4.2645 C 0 0 0 0 0 0 -1.9667 7.4273 -4.3418 O 0 0 0 0 0 0 0.0140 6.5639 -3.5968 N 0 0 0 0 0 0 -0.3758 5.4298 -2.8496 C 0 0 0 0 0 0 -1.6447 5.0404 -2.6787 N 0 0 0 0 0 0 -1.7353 3.8953 -1.8996 N 0 0 0 0 0 0 -0.5367 3.4528 -1.5056 C 0 0 0 0 0 0 0.8251 4.4177 -2.0657 S 0 0 0 0 0 0 -0.3807 2.2372 -0.6548 C 0 0 0 0 0 0 0.6975 2.1408 0.4035 C 0 0 0 0 0 0 -0.7485 2.2711 0.8109 C 0 0 0 0 0 0 0.3867 11.9110 -1.6633 H 0 0 0 0 0 0 2.8117 11.4632 -1.3233 H 0 0 0 0 0 0 3.9527 9.7035 -2.6614 H 0 0 0 0 0 0 -0.8992 10.5972 -3.3342 H 0 0 0 0 0 0 -0.6855 9.2339 -5.4775 H 0 0 0 0 0 0 -0.5743 7.7272 -7.5307 H 0 0 0 0 0 0 0.9713 6.7488 -9.2117 H 0 0 0 0 0 0 3.3800 6.4440 -8.6626 H 0 0 0 0 0 0 4.2446 7.1251 -6.4316 H 0 0 0 0 0 0 1.0056 6.7390 -3.6402 H 0 0 0 0 0 0 -0.6270 1.3409 -1.2208 H 0 0 0 0 0 0 1.1750 1.1735 0.5455 H 0 0 0 0 0 0 1.3389 3.0048 0.5657 H 0 0 0 0 0 0 -1.2420 1.3928 1.2218 H 0 0 0 0 0 0 -1.0760 3.2246 1.2217 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01055091 > 0.00842867 > 8.57856e-05 > 1 > 7_ANR_5_8_15_30 > 7_ANR_5_8_15_30 > ZINC01055091-653 $$$$ ZINC01055529 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.5733 1.0938 -0.2289 C 0 0 0 0 0 0 1.2543 1.5215 0.0622 O 0 0 0 0 0 0 0.2365 0.6921 -0.1797 C 0 0 0 0 0 0 0.3601 -0.4343 -0.6584 O 0 0 0 0 0 0 -0.9302 1.3401 0.1847 N 0 0 0 0 0 0 -2.2137 0.8883 0.1725 C 0 0 0 0 0 0 -3.3533 1.6431 0.4052 C 0 0 0 0 0 0 -4.5640 0.8518 0.3827 C 0 0 0 0 0 0 -4.3226 -0.4599 0.0766 C 0 0 0 0 0 0 -2.6366 -0.7833 -0.1413 S 0 0 0 0 0 0 -5.9005 1.3885 0.6499 C 0 0 0 0 0 0 -6.2009 1.9962 1.8880 C 0 0 0 0 0 0 -7.4831 2.5271 2.1255 C 0 0 0 0 0 0 -8.4761 2.4426 1.1309 C 0 0 0 0 0 0 -8.1867 1.8229 -0.1001 C 0 0 0 0 0 0 -6.9025 1.2953 -0.3385 C 0 0 0 0 0 0 -3.2868 3.1232 0.6754 C 0 0 0 0 0 0 -2.3561 3.6418 1.2936 O 0 0 0 0 0 0 -4.2621 3.8474 0.1120 N 0 0 0 0 0 0 -4.5653 5.2473 0.3829 C 0 0 0 0 0 0 -4.8710 5.5284 1.8224 C 0 0 0 0 0 0 -4.1102 5.6645 2.9509 C 0 0 0 0 0 0 -5.0139 5.9114 4.0212 C 0 0 0 0 0 0 -6.2619 5.9078 3.4669 C 0 0 0 0 0 0 -6.1914 5.6731 2.1284 O 0 0 0 0 0 0 3.2841 1.8796 0.0256 H 0 0 0 0 0 0 2.8278 0.2028 0.3466 H 0 0 0 0 0 0 2.6816 0.8649 -1.2899 H 0 0 0 0 0 0 -0.7872 2.2778 0.5367 H 0 0 0 0 0 0 -5.0361 -1.2658 -0.0099 H 0 0 0 0 0 0 -5.4429 2.0694 2.6555 H 0 0 0 0 0 0 -7.7005 3.0039 3.0704 H 0 0 0 0 0 0 -9.4597 2.8508 1.3141 H 0 0 0 0 0 0 -8.9501 1.7526 -0.8616 H 0 0 0 0 0 0 -6.6845 0.8228 -1.2858 H 0 0 0 0 0 0 -4.9701 3.3223 -0.3775 H 0 0 0 0 0 0 -3.7179 5.8570 0.0664 H 0 0 0 0 0 0 -5.4091 5.5454 -0.2397 H 0 0 0 0 0 0 -3.0329 5.5852 2.9958 H 0 0 0 0 0 0 -4.7796 6.0689 5.0640 H 0 0 0 0 0 0 -7.2589 6.0463 3.8598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC01055529 > -17.1004 > 0.00012675 > 1 > ZINC01055529-654 $$$$ ZINC01055835 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.3492 7.1337 -0.1610 C 0 0 0 0 0 0 0.9609 7.4944 0.1950 C 0 0 0 0 0 0 1.7421 6.6104 0.9590 C 0 0 0 0 0 0 1.2113 5.3707 1.3621 C 0 0 0 0 0 0 -0.1214 4.9656 1.0148 C 0 0 0 0 0 0 -0.8707 5.8902 0.2437 C 0 0 0 0 0 0 -0.4174 3.6384 1.5350 C 0 0 0 0 0 0 0.6260 3.1178 2.2648 C 0 0 0 0 0 0 2.0256 4.1413 2.3221 S 0 0 0 0 0 0 -1.7323 2.9787 1.3262 C 0 0 0 0 0 0 -2.7885 3.6046 1.2922 O 0 0 0 0 0 0 -1.6289 1.6561 1.1140 N 0 0 0 0 0 0 -2.6645 0.7072 0.9049 C 0 0 0 0 0 0 -2.3351 -0.4773 0.2092 C 0 0 0 0 0 0 -3.3133 -1.4660 -0.0173 C 0 0 0 0 0 0 -4.6237 -1.2755 0.4607 C 0 0 0 0 0 0 -4.9582 -0.1119 1.1778 C 0 0 0 0 0 0 -3.9811 0.8784 1.4008 C 0 0 0 0 0 0 -5.8706 -2.5298 0.1630 S 0 0 0 0 0 0 -5.1931 -3.7999 -0.1363 O 0 0 0 0 0 0 -6.8878 -2.4402 1.2204 O 0 0 0 0 0 0 -6.6134 -1.9974 -1.3016 N 0 0 0 0 0 0 -7.5260 -0.8511 -1.3107 C 0 0 0 0 0 0 -7.1958 -0.0941 -2.5992 C 0 0 0 0 0 0 -6.6577 -1.1800 -3.5274 C 0 0 0 0 0 0 -5.9138 -2.1243 -2.5814 C 0 0 0 0 0 0 -0.9578 7.8110 -0.7438 H 0 0 0 0 0 0 1.3632 8.4496 -0.1140 H 0 0 0 0 0 0 2.7489 6.8779 1.2433 H 0 0 0 0 0 0 -1.8827 5.6324 -0.0326 H 0 0 0 0 0 0 0.6529 2.1780 2.7977 H 0 0 0 0 0 0 -0.6852 1.3184 1.0244 H 0 0 0 0 0 0 -1.3339 -0.6361 -0.1648 H 0 0 0 0 0 0 -3.0688 -2.3718 -0.5533 H 0 0 0 0 0 0 -5.9621 0.0122 1.5570 H 0 0 0 0 0 0 -4.2594 1.7588 1.9622 H 0 0 0 0 0 0 -8.5519 -1.2218 -1.3156 H 0 0 0 0 0 0 -7.3997 -0.2300 -0.4236 H 0 0 0 0 0 0 -6.4175 0.6450 -2.4035 H 0 0 0 0 0 0 -8.0585 0.4291 -3.0132 H 0 0 0 0 0 0 -6.0206 -0.7858 -4.3196 H 0 0 0 0 0 0 -7.4882 -1.7096 -3.9967 H 0 0 0 0 0 0 -4.8764 -1.8110 -2.4618 H 0 0 0 0 0 0 -5.9188 -3.1608 -2.9221 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01055835 > 10.1352 > 9.45778e-05 > 1 > ZINC01055835-655 $$$$ ZINC01056405 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 5.6061 -0.9790 2.2451 C 0 0 0 0 0 0 5.2439 -0.7917 0.8101 C 0 0 0 0 0 0 4.1636 -0.2763 0.1548 C 0 0 0 0 0 0 4.4336 -0.4340 -1.2358 C 0 0 0 0 0 0 5.6449 -0.9485 -1.3975 N 0 0 0 0 0 0 6.1584 -1.1893 -0.1135 O 0 0 0 0 0 0 3.6195 -0.1068 -2.4129 C 0 0 0 0 0 0 2.2585 -0.4801 -2.4748 C 0 0 0 0 0 0 1.4690 -0.1243 -3.5860 C 0 0 0 0 0 0 2.0387 0.6006 -4.6501 C 0 0 0 0 0 0 3.3984 0.9638 -4.6041 C 0 0 0 0 0 0 4.1849 0.6100 -3.4897 C 0 0 0 0 0 0 2.9318 0.2799 0.7966 C 0 0 0 0 0 0 2.5567 -0.1386 1.8890 O 0 0 0 0 0 0 2.3485 1.2916 0.1369 N 0 0 0 0 0 0 1.1167 1.9145 0.4532 C 0 0 0 0 0 0 0.2909 1.7380 1.5998 C 0 0 0 0 0 0 -0.7983 2.4890 1.5103 N 0 0 0 0 0 0 -0.6968 3.1339 0.3228 N 0 0 0 0 0 0 0.4756 2.8207 -0.3368 C 0 0 0 0 0 0 -1.7476 4.0508 -0.0851 C 0 0 0 0 0 0 -2.0105 3.9602 -1.5802 C 0 0 0 0 0 0 -1.6258 5.0119 -2.4395 C 0 0 0 0 0 0 -1.8506 4.9084 -3.8266 C 0 0 0 0 0 0 -2.4603 3.7564 -4.3594 C 0 0 0 0 0 0 -2.8500 2.7080 -3.5044 C 0 0 0 0 0 0 -2.6268 2.8096 -2.1173 C 0 0 0 0 0 0 -2.7247 3.6278 -6.0584 Cl 0 0 0 0 0 0 4.9185 -1.6749 2.7256 H 0 0 0 0 0 0 6.6163 -1.3757 2.3465 H 0 0 0 0 0 0 5.5569 -0.0322 2.7822 H 0 0 0 0 0 0 1.8157 -1.0420 -1.6643 H 0 0 0 0 0 0 0.4279 -0.4124 -3.6245 H 0 0 0 0 0 0 1.4352 0.8696 -5.5058 H 0 0 0 0 0 0 3.8400 1.5109 -5.4249 H 0 0 0 0 0 0 5.2291 0.8887 -3.4566 H 0 0 0 0 0 0 2.7881 1.5792 -0.7228 H 0 0 0 0 0 0 0.4297 1.1110 2.4692 H 0 0 0 0 0 0 0.7256 3.2483 -1.2971 H 0 0 0 0 0 0 -2.6641 3.8160 0.4589 H 0 0 0 0 0 0 -1.4552 5.0621 0.1992 H 0 0 0 0 0 0 -1.1550 5.8998 -2.0422 H 0 0 0 0 0 0 -1.5555 5.7120 -4.4855 H 0 0 0 0 0 0 -3.3191 1.8257 -3.9147 H 0 0 0 0 0 0 -2.9223 1.9992 -1.4653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01056405 > 8.47789 > 8.97217e-05 > 1 > ZINC01056405-656 $$$$ ZINC01056841 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.7363 7.3286 -0.0444 C 0 0 0 0 0 0 2.7482 8.4503 0.0939 C 0 0 0 0 0 0 1.3228 8.4443 0.1603 C 0 0 0 0 0 0 0.9408 9.7406 0.3520 C 0 0 0 0 0 0 2.1147 10.4747 0.3619 N 0 0 0 0 0 0 3.2058 9.6867 0.2169 N 0 0 0 0 0 0 2.3020 11.9099 0.5142 C 0 0 0 0 0 0 1.6973 12.6877 -0.6453 C 0 0 0 0 0 0 2.0656 12.3806 -1.9733 C 0 0 0 0 0 0 1.5025 13.0950 -3.0489 C 0 0 0 0 0 0 0.5728 14.1222 -2.8022 C 0 0 0 0 0 0 0.2064 14.4358 -1.4798 C 0 0 0 0 0 0 0.7673 13.7219 -0.4022 C 0 0 0 0 0 0 0.0302 14.8084 -3.8348 F 0 0 0 0 0 0 -0.4109 10.3591 0.5062 C 0 0 0 0 0 0 0.4300 7.3443 0.1091 N 0 0 0 0 0 0 0.5463 6.2436 -0.6472 C 0 0 0 0 0 0 1.4541 6.0535 -1.4496 O 0 0 0 0 0 0 -0.5547 5.2776 -0.4451 C 0 0 0 0 0 0 -1.1396 4.8120 0.7574 C 0 0 0 0 0 0 -2.0862 3.9200 0.5750 N 0 0 0 0 0 0 -2.1120 3.7545 -0.7869 N 0 0 0 0 0 0 -1.1728 4.5802 -1.4555 C 0 0 0 0 0 0 -1.0775 4.5583 -2.7983 N 0 0 0 0 0 0 -1.8728 3.7271 -3.4574 C 0 0 0 0 0 0 -2.8218 2.8790 -2.8416 C 0 0 0 0 0 0 -2.9300 2.9091 -1.4698 C 0 0 0 0 0 0 3.8928 7.0785 -1.0935 H 0 0 0 0 0 0 4.7038 7.5941 0.3810 H 0 0 0 0 0 0 3.3877 6.4311 0.4650 H 0 0 0 0 0 0 1.8597 12.2166 1.4621 H 0 0 0 0 0 0 3.3684 12.1334 0.5747 H 0 0 0 0 0 0 2.7773 11.5894 -2.1676 H 0 0 0 0 0 0 1.7816 12.8565 -4.0645 H 0 0 0 0 0 0 -0.5053 15.2273 -1.2980 H 0 0 0 0 0 0 0.4794 13.9736 0.6081 H 0 0 0 0 0 0 -0.4332 11.0442 1.3533 H 0 0 0 0 0 0 -0.6787 10.9185 -0.3904 H 0 0 0 0 0 0 -1.1771 9.6020 0.6677 H 0 0 0 0 0 0 -0.4375 7.4511 0.6053 H 0 0 0 0 0 0 -0.8803 5.1114 1.7637 H 0 0 0 0 0 0 -1.7672 3.7237 -4.5385 H 0 0 0 0 0 0 -3.4474 2.2201 -3.4363 H 0 0 0 0 0 0 -3.6190 2.3075 -0.8874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01056841 > -17.2887 > 0.000120851 > 1 > ZINC01056841-657 $$$$ ZINC01056937 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.8254 -0.6468 -1.7298 C 0 0 0 0 0 0 -4.7138 0.2745 -1.9904 N 0 0 0 0 0 0 -3.8363 0.6107 -0.9329 C 0 0 0 0 0 0 -3.8252 0.2353 0.3791 C 0 0 0 0 0 0 -2.7354 0.8845 0.9511 N 0 0 0 0 0 0 -2.0876 1.6570 -0.0192 C 0 0 0 0 0 0 -2.7762 1.4811 -1.1901 C 0 0 0 0 0 0 -2.5615 2.0395 -2.5282 C 0 0 0 0 0 0 -1.5981 2.7730 -2.7616 O 0 0 0 0 0 0 -3.4927 1.6827 -3.4625 N 0 0 0 0 0 0 -4.5574 0.8351 -3.2340 C 0 0 0 0 0 0 -5.3628 0.5755 -4.1330 O 0 0 0 0 0 0 -3.3667 2.2305 -4.8287 C 0 0 0 0 0 0 -0.9118 2.4545 0.3166 C 0 0 0 0 0 0 0.3260 1.8122 0.5339 C 0 0 0 0 0 0 1.4755 2.5591 0.8557 C 0 0 0 0 0 0 1.3954 3.9602 0.9620 C 0 0 0 0 0 0 0.1639 4.6092 0.7511 C 0 0 0 0 0 0 -0.9873 3.8629 0.4318 C 0 0 0 0 0 0 -2.4883 4.6928 0.2118 Cl 0 0 0 0 0 0 -2.3667 0.7803 2.3113 C 0 0 0 0 0 0 -2.6703 1.8496 3.1786 C 0 0 0 0 0 0 -2.3120 1.7823 4.5384 C 0 0 0 0 0 0 -1.6490 0.6429 5.0333 C 0 0 0 0 0 0 -1.3424 -0.4277 4.1707 C 0 0 0 0 0 0 -1.6969 -0.3667 2.8078 C 0 0 0 0 0 0 -1.3853 -1.3969 2.0032 N 0 0 0 0 0 0 -6.7461 -0.0847 -1.5701 H 0 0 0 0 0 0 -5.9887 -1.3249 -2.5695 H 0 0 0 0 0 0 -5.6538 -1.2736 -0.8558 H 0 0 0 0 0 0 -4.4668 -0.4078 0.9649 H 0 0 0 0 0 0 -4.2675 2.7836 -5.0995 H 0 0 0 0 0 0 -2.5277 2.9122 -4.9737 H 0 0 0 0 0 0 -3.2442 1.4212 -5.5501 H 0 0 0 0 0 0 0.3912 0.7362 0.4567 H 0 0 0 0 0 0 2.4177 2.0559 1.0193 H 0 0 0 0 0 0 2.2759 4.5367 1.2061 H 0 0 0 0 0 0 0.0979 5.6838 0.8356 H 0 0 0 0 0 0 -3.1742 2.7251 2.7952 H 0 0 0 0 0 0 -2.5436 2.6052 5.1994 H 0 0 0 0 0 0 -1.3714 0.5902 6.0761 H 0 0 0 0 0 0 -0.8284 -1.2914 4.5663 H 0 0 0 0 0 0 -1.7160 -1.4073 1.0479 H 0 0 0 0 0 0 -1.0315 -2.2683 2.3691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01056937 > 36.0953 > 7.50115e-05 > 1 > ZINC01056937-658 $$$$ ZINC01058092 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 2.6499 -4.6264 3.5458 C 0 0 0 0 0 0 4.0488 -4.6943 4.1233 C 0 0 0 0 0 0 4.9789 -5.6139 3.5985 C 0 0 0 0 0 0 6.2778 -5.6910 4.1363 C 0 0 0 0 0 0 6.6587 -4.8419 5.1943 C 0 0 0 0 0 0 5.7276 -3.9237 5.7211 C 0 0 0 0 0 0 4.4268 -3.8476 5.1859 C 0 0 0 0 0 0 7.9976 -4.9452 5.7617 C 0 0 0 0 0 0 8.4541 -5.9746 6.5488 C 0 0 0 0 0 0 10.0945 -5.8066 7.0892 S 0 0 0 0 0 0 10.2457 -4.2855 6.2279 C 0 0 0 0 0 0 9.0376 -3.9426 5.5462 C 0 0 0 0 0 0 9.1460 -2.7226 4.8273 C 0 0 0 0 0 0 10.2817 -2.0036 4.8218 N 0 0 0 0 0 0 11.3181 -2.4555 5.5175 C 0 0 0 0 0 0 11.4028 -3.5680 6.2385 N 0 0 0 0 0 0 7.8574 -2.0314 3.8503 S 0 0 0 0 0 0 7.9176 -3.0237 2.3251 C 0 0 0 0 0 0 6.6233 -3.0345 1.5121 C 0 0 0 0 0 0 6.5814 -3.6968 0.4783 O 0 0 0 0 0 0 5.6053 -2.3059 2.0010 N 0 0 0 0 0 0 4.2765 -2.1302 1.5285 C 0 0 0 0 0 0 3.8009 -2.6291 0.2809 C 0 0 0 0 0 0 2.4586 -2.4301 -0.1152 C 0 0 0 0 0 0 1.6141 -1.7255 0.7548 C 0 0 0 0 0 0 2.0679 -1.2325 1.9588 C 0 0 0 0 0 0 3.3958 -1.4130 2.3752 C 0 0 0 0 0 0 1.0545 -0.6004 2.6032 O 0 0 0 0 0 0 -0.0611 -0.7021 1.7553 C 0 0 0 0 0 0 0.3018 -1.4172 0.6022 O 0 0 0 0 0 0 2.0737 -5.5008 3.8485 H 0 0 0 0 0 0 2.1215 -3.7346 3.8838 H 0 0 0 0 0 0 2.6880 -4.6006 2.4562 H 0 0 0 0 0 0 4.6992 -6.2634 2.7812 H 0 0 0 0 0 0 6.9821 -6.4029 3.7308 H 0 0 0 0 0 0 6.0090 -3.2777 6.5400 H 0 0 0 0 0 0 3.7206 -3.1417 5.5988 H 0 0 0 0 0 0 7.8912 -6.8440 6.8582 H 0 0 0 0 0 0 12.2083 -1.8443 5.4874 H 0 0 0 0 0 0 8.1565 -4.0547 2.5850 H 0 0 0 0 0 0 8.7327 -2.6604 1.6992 H 0 0 0 0 0 0 5.8280 -1.8621 2.8811 H 0 0 0 0 0 0 4.4450 -3.1709 -0.3940 H 0 0 0 0 0 0 2.0930 -2.8091 -1.0578 H 0 0 0 0 0 0 3.7195 -1.0210 3.3278 H 0 0 0 0 0 0 -0.3993 0.2962 1.4744 H 0 0 0 0 0 0 -0.8679 -1.2240 2.2712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01058092 > -37.6861 > 5.69563e-05 > 1 > ZINC01058092-659 $$$$ ZINC01058137 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.9739 3.3100 1.2576 C 0 0 0 0 0 0 4.3449 2.8803 -0.0818 N 0 0 0 0 0 0 5.5544 2.9004 -0.6870 C 0 0 0 0 0 0 5.5075 2.4550 -1.9465 N 0 0 0 0 0 0 4.2003 2.0990 -2.1774 N 0 0 0 0 0 0 3.5535 2.3677 -1.0442 C 0 0 0 0 0 0 1.8307 2.0872 -0.7858 S 0 0 0 0 0 0 1.3513 1.6364 -2.4918 C 0 0 0 0 0 0 -0.1394 1.3554 -2.6800 C 0 0 0 0 0 0 -0.6068 1.3433 -3.8157 O 0 0 0 0 0 0 -0.8511 1.1380 -1.5614 N 0 0 0 0 0 0 -2.2423 0.8825 -1.4004 C 0 0 0 0 0 0 -3.0092 0.2663 -2.4190 C 0 0 0 0 0 0 -4.3744 -0.0079 -2.2235 C 0 0 0 0 0 0 -4.9914 0.3195 -1.0042 C 0 0 0 0 0 0 -4.2431 0.9220 0.0258 C 0 0 0 0 0 0 -2.8638 1.2073 -0.1635 C 0 0 0 0 0 0 -2.1453 1.8196 0.8942 C 0 0 0 0 0 0 -2.7833 2.1335 2.1098 C 0 0 0 0 0 0 -4.1478 1.8426 2.2868 C 0 0 0 0 0 0 -4.8762 1.2391 1.2457 C 0 0 0 0 0 0 6.8021 3.3586 -0.0784 C 0 0 0 0 0 0 7.6326 4.2610 -0.7783 C 0 0 0 0 0 0 8.8370 4.7130 -0.2024 C 0 0 0 0 0 0 9.2198 4.2618 1.0746 C 0 0 0 0 0 0 8.4008 3.3561 1.7747 C 0 0 0 0 0 0 7.1961 2.9034 1.1999 C 0 0 0 0 0 0 10.3748 4.6965 1.6287 F 0 0 0 0 0 0 3.9848 2.4546 1.9330 H 0 0 0 0 0 0 4.6680 4.0679 1.6207 H 0 0 0 0 0 0 2.9748 3.7462 1.2507 H 0 0 0 0 0 0 1.9053 0.7502 -2.8031 H 0 0 0 0 0 0 1.6351 2.4441 -3.1678 H 0 0 0 0 0 0 -0.3231 1.2627 -0.7114 H 0 0 0 0 0 0 -2.5641 -0.0145 -3.3620 H 0 0 0 0 0 0 -4.9467 -0.4748 -3.0118 H 0 0 0 0 0 0 -6.0406 0.1029 -0.8640 H 0 0 0 0 0 0 -1.1003 2.0678 0.7943 H 0 0 0 0 0 0 -2.2252 2.6018 2.9076 H 0 0 0 0 0 0 -4.6373 2.0847 3.2190 H 0 0 0 0 0 0 -5.9248 1.0212 1.3881 H 0 0 0 0 0 0 7.3443 4.6042 -1.7621 H 0 0 0 0 0 0 9.4714 5.4033 -0.7387 H 0 0 0 0 0 0 8.7045 3.0082 2.7511 H 0 0 0 0 0 0 6.5807 2.1982 1.7388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01058137 > 3.10541 > 7.51326e-05 > 1 > ZINC01058137-660 $$$$ ZINC01059138 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.8250 1.6124 -0.9258 C 0 0 0 0 0 0 -1.5157 2.2127 -0.4311 C 0 0 0 0 0 0 -1.3941 3.3644 0.2888 C 0 0 0 0 0 0 -0.0113 3.8623 0.7458 C 0 0 2 0 0 0 0.1904 4.6861 0.0610 H 0 0 0 0 0 0 1.0231 2.8892 0.4342 N 0 0 0 0 0 0 0.8763 1.7711 -0.2722 C 0 0 0 0 0 0 2.0016 1.1105 -0.4756 N 0 0 0 0 0 0 2.8700 1.9480 0.1755 C 0 0 0 0 0 0 2.3395 3.0572 0.6972 N 0 0 0 0 0 0 -0.3918 1.4446 -0.7340 N 0 0 0 0 0 0 0.0873 4.4539 2.1624 C 0 0 0 0 0 0 0.1419 5.8657 2.2645 C 0 0 0 0 0 0 0.2255 6.5041 3.5132 C 0 0 0 0 0 0 0.2622 5.7358 4.6866 C 0 0 0 0 0 0 0.2026 4.3332 4.6035 C 0 0 0 0 0 0 0.1019 3.6692 3.3569 C 0 0 0 0 0 0 0.0295 2.1362 3.3707 C 0 0 0 0 0 0 -0.3234 1.6840 4.5755 F 0 0 0 0 0 0 -0.8628 1.6595 2.5082 F 0 0 0 0 0 0 1.2226 1.6178 3.0861 F 0 0 0 0 0 0 -2.5551 4.1770 0.6334 C 0 0 0 0 0 0 -2.9844 4.3528 1.7711 O 0 0 0 0 0 0 -3.0884 4.7767 -0.4402 N 0 0 0 0 0 0 -3.9262 5.9686 -0.3876 C 0 0 0 0 0 0 -3.2163 7.1527 0.2532 C 0 0 0 0 0 0 -3.4641 7.4951 1.5992 C 0 0 0 0 0 0 -2.7756 8.5690 2.1958 C 0 0 0 0 0 0 -1.8367 9.3063 1.4489 C 0 0 0 0 0 0 -1.5836 8.9663 0.1060 C 0 0 0 0 0 0 -2.2700 7.8901 -0.4899 C 0 0 0 0 0 0 -2.6800 0.6275 -1.3715 H 0 0 0 0 0 0 -3.5255 1.4944 -0.0971 H 0 0 0 0 0 0 -3.2892 2.2504 -1.6779 H 0 0 0 0 0 0 3.9303 1.7497 0.2376 H 0 0 0 0 0 0 -0.4749 0.5673 -1.2255 H 0 0 0 0 0 0 0.1044 6.4814 1.3773 H 0 0 0 0 0 0 0.2568 7.5830 3.5671 H 0 0 0 0 0 0 0.3290 6.2195 5.6502 H 0 0 0 0 0 0 0.2299 3.7601 5.5181 H 0 0 0 0 0 0 -2.7062 4.5240 -1.3368 H 0 0 0 0 0 0 -4.2348 6.2360 -1.3985 H 0 0 0 0 0 0 -4.8394 5.7421 0.1660 H 0 0 0 0 0 0 -4.1647 6.9166 2.1852 H 0 0 0 0 0 0 -2.9633 8.8195 3.2298 H 0 0 0 0 0 0 -1.3086 10.1295 1.9080 H 0 0 0 0 0 0 -0.8610 9.5305 -0.4658 H 0 0 0 0 0 0 -2.0655 7.6307 -1.5182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC01059138 > 4_R_6_3_12_5 > 23.9984 > 8.57818e-05 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC01059138-661 $$$$ ZINC01059140 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.9564 7.1603 3.2444 C 0 0 0 0 0 0 1.3907 6.5920 1.9497 C 0 0 0 0 0 0 0.6121 5.4772 1.8472 C 0 0 0 0 0 0 0.1120 4.9923 0.4747 C 0 0 1 0 0 0 -0.9358 5.2931 0.4762 H 0 0 0 0 0 0 0.6976 5.7759 -0.6009 N 0 0 0 0 0 0 1.4553 6.8622 -0.4720 C 0 0 0 0 0 0 1.7859 7.4278 -1.6187 N 0 0 0 0 0 0 1.1404 6.5773 -2.4786 C 0 0 0 0 0 0 0.4306 5.5962 -1.9150 N 0 0 0 0 0 0 1.7795 7.2919 0.8079 N 0 0 0 0 0 0 0.1178 3.4747 0.2231 C 0 0 0 0 0 0 -1.1278 2.8060 0.3120 C 0 0 0 0 0 0 -1.2279 1.4198 0.1066 C 0 0 0 0 0 0 -0.0777 0.6767 -0.1990 C 0 0 0 0 0 0 1.1679 1.3239 -0.2850 C 0 0 0 0 0 0 1.2947 2.7171 -0.0659 C 0 0 0 0 0 0 2.6985 3.3289 -0.1691 C 0 0 0 0 0 0 3.6398 2.3893 -0.0618 F 0 0 0 0 0 0 2.8573 3.9162 -1.3537 F 0 0 0 0 0 0 2.9385 4.2201 0.7878 F 0 0 0 0 0 0 0.2055 4.7175 3.0238 C 0 0 0 0 0 0 0.5653 3.5725 3.2872 O 0 0 0 0 0 0 -0.6704 5.3914 3.7823 N 0 0 0 0 0 0 -1.5885 4.7715 4.7300 C 0 0 0 0 0 0 -2.5251 3.7722 4.0662 C 0 0 0 0 0 0 -3.6412 4.2337 3.3363 C 0 0 0 0 0 0 -4.4941 3.3173 2.6904 C 0 0 0 0 0 0 -4.2314 1.9359 2.7671 C 0 0 0 0 0 0 -3.1151 1.4716 3.4890 C 0 0 0 0 0 0 -2.2643 2.3875 4.1374 C 0 0 0 0 0 0 2.6476 7.9839 3.0612 H 0 0 0 0 0 0 1.1606 7.5339 3.8891 H 0 0 0 0 0 0 2.5052 6.3901 3.7891 H 0 0 0 0 0 0 1.1681 6.7057 -3.5510 H 0 0 0 0 0 0 2.3933 8.0906 0.8677 H 0 0 0 0 0 0 -2.0273 3.3527 0.5565 H 0 0 0 0 0 0 -2.1875 0.9297 0.1885 H 0 0 0 0 0 0 -0.1473 -0.3892 -0.3607 H 0 0 0 0 0 0 2.0413 0.7339 -0.5189 H 0 0 0 0 0 0 -0.8579 6.3451 3.5189 H 0 0 0 0 0 0 -1.0143 4.2746 5.5143 H 0 0 0 0 0 0 -2.1765 5.5474 5.2208 H 0 0 0 0 0 0 -3.8450 5.2922 3.2672 H 0 0 0 0 0 0 -5.3490 3.6732 2.1339 H 0 0 0 0 0 0 -4.8830 1.2323 2.2695 H 0 0 0 0 0 0 -2.9038 0.4133 3.5398 H 0 0 0 0 0 0 -1.3944 2.0268 4.6685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC01059140 > 4_S_6_3_12_5 > 23.9983 > 5.04386e-05 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC01059140-662 $$$$ ZINC01059163 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 5.5036 -1.8362 0.6481 C 0 0 0 0 0 0 6.2621 -2.3494 1.7125 C 0 0 0 0 0 0 5.8121 -2.1898 3.0354 C 0 0 0 0 0 0 4.6003 -1.5099 3.3141 C 0 0 0 0 0 0 3.8385 -0.9719 2.2366 C 0 0 0 0 0 0 4.3007 -1.1564 0.9098 C 0 0 0 0 0 0 2.6220 -0.2808 2.5004 C 0 0 0 0 0 0 2.1727 -0.1547 3.8319 C 0 0 0 0 0 0 2.9180 -0.6880 4.8952 C 0 0 0 0 0 0 4.1285 -1.3641 4.6449 C 0 0 0 0 0 0 5.0201 -2.0231 6.0337 S 0 0 0 0 0 0 4.3913 -3.6615 6.1062 C 0 0 0 0 0 0 4.8875 -4.5285 7.0008 N 0 0 0 0 0 0 5.6225 -4.3056 7.6498 H 0 0 0 0 0 0 4.2113 -5.7225 6.8302 C 0 0 0 0 0 0 4.2745 -6.9840 7.4481 C 0 0 0 0 0 0 3.4069 -8.0024 7.0042 C 0 0 0 0 0 0 2.4940 -7.7511 5.9574 C 0 0 0 0 0 0 2.4400 -6.4802 5.3449 C 0 0 0 0 0 0 3.2977 -5.4456 5.7713 C 0 0 0 0 0 0 3.4240 -4.1407 5.3293 N 0 0 0 0 0 0 2.4706 -0.5352 6.1771 O 0 0 0 0 0 0 1.8865 0.2780 1.5107 N 0 0 0 0 0 0 0.4370 0.1032 1.4292 C 0 0 0 0 0 0 -0.0592 0.2233 -0.0243 C 0 0 0 0 0 0 0.3634 1.4641 -0.5817 O 0 0 0 0 0 0 1.7836 1.5645 -0.6094 C 0 0 0 0 0 0 2.3460 1.4845 0.8231 C 0 0 0 0 0 0 5.8396 -1.9676 -0.3703 H 0 0 0 0 0 0 7.1856 -2.8744 1.5150 H 0 0 0 0 0 0 6.4145 -2.6069 3.8273 H 0 0 0 0 0 0 3.7267 -0.7857 0.0743 H 0 0 0 0 0 0 1.2565 0.3721 4.0514 H 0 0 0 0 0 0 4.9726 -7.1756 8.2488 H 0 0 0 0 0 0 3.4386 -8.9807 7.4659 H 0 0 0 0 0 0 1.8309 -8.5371 5.6218 H 0 0 0 0 0 0 1.7437 -6.2835 4.5444 H 0 0 0 0 0 0 3.0701 -0.9479 6.7826 H 0 0 0 0 0 0 -0.0506 0.8592 2.0463 H 0 0 0 0 0 0 0.1551 -0.8696 1.8353 H 0 0 0 0 0 0 -1.1478 0.1733 -0.0536 H 0 0 0 0 0 0 0.3125 -0.6057 -0.6288 H 0 0 0 0 0 0 2.2026 0.7744 -1.2346 H 0 0 0 0 0 0 2.0632 2.5128 -1.0687 H 0 0 0 0 0 0 2.0189 2.3556 1.3926 H 0 0 0 0 0 0 3.4357 1.5236 0.7986 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 22 38 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01059163 > 20.4577 > 7.59743e-05 > 1 > ZINC01059163-663 $$$$ ZINC01059163 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 5.9467 -1.1913 0.6530 C 0 0 0 0 0 0 6.7387 -1.6584 1.7136 C 0 0 0 0 0 0 6.1957 -1.7494 3.0077 C 0 0 0 0 0 0 4.8531 -1.3701 3.2617 C 0 0 0 0 0 0 4.0579 -0.8683 2.1913 C 0 0 0 0 0 0 4.6174 -0.8011 0.8914 C 0 0 0 0 0 0 2.7169 -0.4600 2.4330 C 0 0 0 0 0 0 2.1758 -0.5883 3.7290 C 0 0 0 0 0 0 2.9471 -1.0997 4.7867 C 0 0 0 0 0 0 4.2898 -1.4825 4.5597 C 0 0 0 0 0 0 5.2408 -2.1093 5.9231 S 0 0 0 0 0 0 4.4935 -3.6809 6.1337 C 0 0 0 0 0 0 5.1025 -4.8859 5.9867 N 0 0 0 0 0 0 6.0757 -4.9906 5.7314 H 0 0 0 0 0 0 4.1818 -5.8980 6.2560 C 0 0 0 0 0 0 4.3043 -7.2847 6.2439 C 0 0 0 0 0 0 3.1466 -8.0241 6.5717 C 0 0 0 0 0 0 1.9303 -7.3852 6.8940 C 0 0 0 0 0 0 1.8168 -5.9777 6.9037 C 0 0 0 0 0 0 2.9641 -5.2591 6.5809 C 0 0 0 0 0 0 2.3744 -1.2326 6.0272 O 0 0 0 0 0 0 1.9394 0.0626 1.4586 N 0 0 0 0 0 0 0.5698 -0.3907 1.2128 C 0 0 0 0 0 0 0.1719 -0.2029 -0.2636 C 0 0 0 0 0 0 0.3620 1.1554 -0.6413 O 0 0 0 0 0 0 1.7277 1.5405 -0.5312 C 0 0 0 0 0 0 2.1916 1.4065 0.9324 C 0 0 0 0 0 0 6.3585 -1.1259 -0.3446 H 0 0 0 0 0 0 7.7650 -1.9460 1.5319 H 0 0 0 0 0 0 6.8422 -2.1070 3.7939 H 0 0 0 0 0 0 4.0284 -0.4516 0.0564 H 0 0 0 0 0 0 1.1559 -0.2806 3.9071 H 0 0 0 0 0 0 5.2277 -7.7929 5.9992 H 0 0 0 0 0 0 3.1893 -9.1073 6.5772 H 0 0 0 0 0 0 1.0662 -7.9917 7.1402 H 0 0 0 0 0 0 0.8777 -5.5028 7.1549 H 0 0 0 0 0 0 1.7577 -0.5291 6.2000 H 0 0 0 0 0 0 -0.1147 0.1750 1.8466 H 0 0 0 0 0 0 0.4666 -1.4413 1.4877 H 0 0 0 0 0 0 -0.8760 -0.4673 -0.4068 H 0 0 0 0 0 0 0.7560 -0.8595 -0.9108 H 0 0 0 0 0 0 2.3443 0.9304 -1.1931 H 0 0 0 0 0 0 1.8331 2.5732 -0.8646 H 0 0 0 0 0 0 1.6546 2.1291 1.5485 H 0 0 0 0 0 0 3.2492 1.6621 1.0101 H 0 0 0 0 0 0 3.2060 -3.8919 6.4950 N 0 3 0 0 0 0 2.5664 -3.1086 6.6236 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 46 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 46 1 0 0 0 21 37 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC01059163 > 47.8798 > 8.80252e-05 > 1 > ZINC01059163-664 $$$$ ZINC01059278 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.8204 5.1561 1.4066 C 0 0 0 0 0 0 -0.4111 5.1080 0.8099 C 0 0 0 0 0 0 -0.0241 3.7559 0.6371 O 0 0 0 0 0 0 1.1891 3.4758 0.1223 C 0 0 0 0 0 0 1.9994 4.3403 -0.2156 O 0 0 0 0 0 0 1.4481 2.0108 0.0038 C 0 0 0 0 0 0 2.6831 1.5663 -0.5180 C 0 0 0 0 0 0 2.9618 0.1912 -0.6434 C 0 0 0 0 0 0 2.0054 -0.7717 -0.2419 C 0 0 0 0 0 0 0.7683 -0.3297 0.2719 C 0 0 0 0 0 0 0.4912 1.0457 0.3970 C 0 0 0 0 0 0 2.1985 -2.1765 -0.3450 N 0 0 0 0 0 0 3.3153 -2.8812 -0.5904 C 0 0 0 0 0 0 4.4334 -2.4057 -0.7727 O 0 0 0 0 0 0 3.1235 -4.3413 -0.6190 C 0 0 0 0 0 0 4.0199 -5.3521 -0.8286 C 0 0 0 0 0 0 3.2837 -6.5667 -0.7446 C 0 0 0 0 0 0 1.9868 -6.2157 -0.4896 C 0 0 0 0 0 0 1.8783 -4.8590 -0.4108 O 0 0 0 0 0 0 0.7642 -6.9932 -0.2957 C 0 0 0 0 0 0 0.8000 -8.4068 -0.3334 C 0 0 0 0 0 0 -0.3747 -9.1623 -0.1469 C 0 0 0 0 0 0 -1.6018 -8.5148 0.0800 C 0 0 0 0 0 0 -1.6523 -7.1104 0.1199 C 0 0 0 0 0 0 -0.4778 -6.3547 -0.0665 C 0 0 0 0 0 0 -2.7306 -9.2408 0.2593 F 0 0 0 0 0 0 -1.8532 4.6564 2.3750 H 0 0 0 0 0 0 -2.1448 6.1867 1.5509 H 0 0 0 0 0 0 -2.5408 4.6673 0.7504 H 0 0 0 0 0 0 0.2950 5.6140 1.4701 H 0 0 0 0 0 0 -0.3909 5.6248 -0.1508 H 0 0 0 0 0 0 3.4296 2.2841 -0.8292 H 0 0 0 0 0 0 3.9173 -0.0934 -1.0573 H 0 0 0 0 0 0 0.0167 -1.0415 0.5812 H 0 0 0 0 0 0 -0.4651 1.3486 0.7984 H 0 0 0 0 0 0 1.3856 -2.7491 -0.1812 H 0 0 0 0 0 0 5.0757 -5.2193 -1.0181 H 0 0 0 0 0 0 3.6552 -7.5737 -0.8569 H 0 0 0 0 0 0 1.7295 -8.9299 -0.5056 H 0 0 0 0 0 0 -0.3396 -10.2412 -0.1769 H 0 0 0 0 0 0 -2.5968 -6.6167 0.2940 H 0 0 0 0 0 0 -0.5457 -5.2771 -0.0316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01059278 > 6.23533 > 9.98889e-05 > 1 > ZINC01059278-665 $$$$ ZINC01059661 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.1017 3.1187 0.4021 C 0 0 0 0 0 0 3.5777 1.6721 0.2393 C 0 0 0 0 0 0 4.9518 1.3299 0.4145 C 0 0 0 0 0 0 5.3620 -0.0112 0.2311 C 0 0 0 0 0 0 4.4355 -1.0062 -0.1175 C 0 0 0 0 0 0 3.0814 -0.6754 -0.2756 C 0 0 0 0 0 0 2.6422 0.6575 -0.1042 C 0 0 0 0 0 0 1.2656 1.0001 -0.2030 N 0 0 0 0 0 0 0.2975 0.4431 -0.9520 C 0 0 0 0 0 0 0.4570 -0.5409 -1.6724 O 0 0 0 0 0 0 -1.0454 1.0594 -0.8544 C 0 0 0 0 0 0 -2.2593 0.5873 -1.2836 C 0 0 0 0 0 0 -3.3385 1.4838 -1.0225 C 0 0 0 0 0 0 -2.9340 2.6374 -0.4020 C 0 0 0 0 0 0 -1.2117 2.6472 -0.1297 S 0 0 0 0 0 0 5.9872 2.3426 0.8290 C 0 0 0 0 0 0 5.7590 3.1500 1.7288 O 0 0 0 0 0 0 7.1235 2.2794 0.1150 N 0 0 0 0 0 0 8.3417 3.0148 0.2358 C 0 0 0 0 0 0 8.3559 4.2979 0.8400 C 0 0 0 0 0 0 9.5465 5.0347 0.9524 C 0 0 0 0 0 0 10.7453 4.5058 0.4531 C 0 0 0 0 0 0 10.7485 3.2431 -0.1647 C 0 0 0 0 0 0 9.5597 2.4773 -0.2928 C 0 0 0 0 0 0 9.6310 1.1350 -0.9761 C 0 0 0 0 0 0 8.6487 0.4259 -1.2128 O 0 0 0 0 0 0 10.8835 0.7711 -1.3135 O 0 0 0 0 0 0 11.0984 -0.4698 -1.9637 C 0 0 0 0 0 0 2.9233 3.3371 1.4554 H 0 0 0 0 0 0 3.8416 3.8273 0.0304 H 0 0 0 0 0 0 2.1910 3.3352 -0.1543 H 0 0 0 0 0 0 6.3954 -0.2947 0.3759 H 0 0 0 0 0 0 4.7582 -2.0289 -0.2472 H 0 0 0 0 0 0 2.3863 -1.4666 -0.5150 H 0 0 0 0 0 0 0.9895 1.8299 0.2949 H 0 0 0 0 0 0 -2.3963 -0.3669 -1.7724 H 0 0 0 0 0 0 -4.3575 1.2523 -1.2989 H 0 0 0 0 0 0 -3.5367 3.4804 -0.0938 H 0 0 0 0 0 0 7.1488 1.5116 -0.5445 H 0 0 0 0 0 0 7.4543 4.7506 1.2239 H 0 0 0 0 0 0 9.5354 6.0082 1.4209 H 0 0 0 0 0 0 11.6626 5.0709 0.5383 H 0 0 0 0 0 0 11.6920 2.8777 -0.5434 H 0 0 0 0 0 0 10.7594 -1.2988 -1.3410 H 0 0 0 0 0 0 10.5653 -0.5079 -2.9146 H 0 0 0 0 0 0 12.1612 -0.6058 -2.1632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01059661 > 29.1735 > 6.47449e-05 > 1 > ZINC01059661-666 $$$$ ZINC01059747 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 8.3684 3.4967 -0.5007 C 0 0 0 0 0 0 7.7968 3.9173 0.8443 C 0 0 0 0 0 0 8.6639 4.5476 1.7644 C 0 0 0 0 0 0 8.2028 4.9362 3.0342 C 0 0 0 0 0 0 6.8674 4.6930 3.3945 C 0 0 0 0 0 0 5.9993 4.0690 2.4792 C 0 0 0 0 0 0 6.4355 3.6774 1.1914 C 0 0 0 0 0 0 5.4520 3.0368 0.2853 C 0 0 0 0 0 0 4.5257 2.1603 0.7645 N 0 0 0 0 0 0 3.8754 1.8612 -0.3562 C 0 0 0 0 0 0 4.3061 2.5414 -1.4471 O 0 0 0 0 0 0 5.3744 3.3358 -1.0059 N 0 0 0 0 0 0 2.6865 0.9805 -0.4850 C 0 0 0 0 0 0 1.3798 1.7596 -0.2638 C 0 0 0 0 0 0 0.1394 0.8762 -0.3674 C 0 0 0 0 0 0 0.2410 -0.2727 -0.7907 O 0 0 0 0 0 0 -1.0159 1.4507 0.0107 N 0 0 0 0 0 0 -2.3272 0.9010 0.0374 C 0 0 0 0 0 0 -3.4072 1.8090 0.0943 C 0 0 0 0 0 0 -4.7345 1.3399 0.1409 C 0 0 0 0 0 0 -4.9945 -0.0427 0.1396 C 0 0 0 0 0 0 -3.9256 -0.9560 0.0956 C 0 0 0 0 0 0 -2.5973 -0.4898 0.0488 C 0 0 0 0 0 0 -6.6199 -0.6151 0.1981 Cl 0 0 0 0 0 0 8.0144 4.1622 -1.2888 H 0 0 0 0 0 0 9.4581 3.5291 -0.4999 H 0 0 0 0 0 0 8.0714 2.4773 -0.7490 H 0 0 0 0 0 0 9.6954 4.7333 1.5013 H 0 0 0 0 0 0 8.8746 5.4155 3.7319 H 0 0 0 0 0 0 6.5074 4.9839 4.3708 H 0 0 0 0 0 0 4.9736 3.8866 2.7657 H 0 0 0 0 0 0 2.7763 0.1680 0.2370 H 0 0 0 0 0 0 2.6998 0.5246 -1.4759 H 0 0 0 0 0 0 1.3019 2.5614 -0.9988 H 0 0 0 0 0 0 1.4020 2.2264 0.7217 H 0 0 0 0 0 0 -0.9494 2.4222 0.2686 H 0 0 0 0 0 0 -3.2313 2.8747 0.0954 H 0 0 0 0 0 0 -5.5565 2.0394 0.1779 H 0 0 0 0 0 0 -4.1244 -2.0176 0.1004 H 0 0 0 0 0 0 -1.8032 -1.2211 0.0295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC01059747 > -4.86339 > 8.07413e-05 > 1 > ZINC01059747-667 $$$$ ZINC01060755 3D Structure written by MMmdl. 52 57 0 0 1 0 999 V2000 0.0631 -0.5688 -6.7885 C 0 0 0 0 0 0 -0.3102 0.1187 -5.6038 O 0 0 0 0 0 0 -0.2670 1.4958 -5.6101 C 0 0 0 0 0 0 0.1420 2.2758 -6.7195 C 0 0 0 0 0 0 0.1579 3.6808 -6.6331 C 0 0 0 0 0 0 -0.2329 4.3236 -5.4445 C 0 0 0 0 0 0 -0.6459 3.5627 -4.3268 C 0 0 0 0 0 0 -0.6568 2.1506 -4.4249 C 0 0 0 0 0 0 -1.0409 4.2063 -3.1127 N 0 0 0 0 0 0 -2.1817 3.9464 -2.4537 C 0 0 0 0 0 0 -3.0832 3.1852 -2.8062 O 0 0 0 0 0 0 -2.2798 4.7670 -1.1758 C 0 0 1 0 0 0 -3.1365 5.4371 -1.2493 H 0 0 0 0 0 0 -2.3651 3.9132 0.1044 C 0 0 1 0 0 0 -1.1574 2.9815 0.2098 C 0 0 0 0 0 0 -1.2520 1.5844 0.2289 C 0 0 0 0 0 0 0.0058 0.9372 0.2773 C 0 0 0 0 0 0 1.2355 1.6484 0.3037 C 0 0 0 0 0 0 1.3088 3.0634 0.2836 C 0 0 0 0 0 0 0.0572 3.7015 0.2377 C 0 0 0 0 0 0 -0.1814 5.2368 0.1706 C 0 0 1 0 0 0 -0.9639 5.5546 -1.1512 C 0 0 1 0 0 0 -1.1691 6.6232 -1.2171 H 0 0 0 0 0 0 -0.2971 5.1129 -2.4555 C 0 0 0 0 0 0 0.7577 5.6138 -2.8491 O 0 0 0 0 0 0 -1.1501 5.6301 1.3256 C 0 0 0 0 0 0 -2.3452 4.8729 1.2899 C 0 0 0 0 0 0 -3.3996 5.0074 2.2016 C 0 0 0 0 0 0 -3.1665 5.9958 3.1875 C 0 0 0 0 0 0 -1.9770 6.7716 3.2314 C 0 0 0 0 0 0 -0.9218 6.6206 2.2975 C 0 0 0 0 0 0 1.1524 6.0589 0.1955 C 0 0 0 0 0 0 1.9122 5.9152 1.3857 O 0 0 0 0 0 0 1.1008 -0.3660 -7.0566 H 0 0 0 0 0 0 -0.0312 -1.6424 -6.6258 H 0 0 0 0 0 0 -0.5859 -0.3040 -7.6242 H 0 0 0 0 0 0 0.4503 1.8208 -7.6479 H 0 0 0 0 0 0 0.4743 4.2683 -7.4823 H 0 0 0 0 0 0 -0.2082 5.4032 -5.3983 H 0 0 0 0 0 0 -0.9666 1.5482 -3.5826 H 0 0 0 0 0 0 -3.2870 3.3288 0.1134 H 0 0 0 0 0 0 -2.1904 1.0492 0.1985 H 0 0 0 0 0 0 0.0318 -0.1429 0.2934 H 0 0 0 0 0 0 2.1570 1.0858 0.3422 H 0 0 0 0 0 0 2.2529 3.5864 0.3067 H 0 0 0 0 0 0 -4.3043 4.4182 2.1589 H 0 0 0 0 0 0 -3.9243 6.1673 3.9382 H 0 0 0 0 0 0 -1.8679 7.5061 4.0160 H 0 0 0 0 0 0 -0.0228 7.2153 2.3550 H 0 0 0 0 0 0 1.8088 5.7688 -0.6237 H 0 0 0 0 0 0 0.9395 7.1194 0.0548 H 0 0 0 0 0 0 2.7306 6.3782 1.2879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 40 1 0 0 0 9 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC01060755 > 12_S_10_22_14_13 > 14_ANR_12_15_27_41 > 21_ANR_20_22_26_32 > 22_S_24_21_12_23 > 68.7435 > 0.000133973 > 1 > 12_S_10_22_14_13 > 14_ANR_12_15_27_41 > 21_ANR_20_22_26_32 > 22_S_24_21_12_23 > 12_S_10_22_14_13 > 14_ANR_12_15_27_41 > 21_ANR_20_22_26_32 > 22_S_24_21_12_23 > ZINC01060755-668 $$$$ ZINC01060761 3D Structure written by MMmdl. 52 57 0 0 1 0 999 V2000 3.3515 -1.1511 1.6658 C 0 0 0 0 0 0 2.1435 -1.8970 1.6670 O 0 0 0 0 0 0 1.1510 -1.5284 0.7852 C 0 0 0 0 0 0 1.2539 -0.4485 -0.1254 C 0 0 0 0 0 0 0.1846 -0.1426 -0.9882 C 0 0 0 0 0 0 -0.9955 -0.9072 -0.9553 C 0 0 0 0 0 0 -1.1173 -1.9908 -0.0551 C 0 0 0 0 0 0 -0.0358 -2.2875 0.8090 C 0 0 0 0 0 0 -2.3150 -2.7719 -0.0118 N 0 0 0 0 0 0 -3.5517 -2.2608 0.1025 C 0 0 0 0 0 0 -3.8612 -1.0688 0.1309 O 0 0 0 0 0 0 -4.6004 -3.3623 0.1641 C 0 0 2 0 0 0 -5.2599 -3.2729 -0.6993 H 0 0 0 0 0 0 -5.4151 -3.3718 1.4728 C 0 0 1 0 0 0 -6.3384 -4.5848 1.4199 C 0 0 0 0 0 0 -7.7363 -4.5011 1.4219 C 0 0 0 0 0 0 -8.3741 -5.7605 1.3183 C 0 0 0 0 0 0 -7.6533 -6.9806 1.2171 C 0 0 0 0 0 0 -6.2375 -7.0432 1.2155 C 0 0 0 0 0 0 -5.6055 -5.7921 1.3300 C 0 0 0 0 0 0 -4.0684 -5.5392 1.3552 C 0 0 1 0 0 0 -3.7737 -4.6521 0.0961 C 0 0 2 0 0 0 -4.0166 -5.2012 -0.8138 H 0 0 0 0 0 0 -2.3471 -4.1158 -0.0341 C 0 0 0 0 0 0 -1.3862 -4.8634 -0.2221 O 0 0 0 0 0 0 -3.7335 -4.7058 2.6243 C 0 0 0 0 0 0 -4.4903 -3.5148 2.6824 C 0 0 0 0 0 0 -4.3814 -2.5550 3.6963 C 0 0 0 0 0 0 -3.4212 -2.8861 4.6822 C 0 0 0 0 0 0 -2.6504 -4.0787 4.6345 C 0 0 0 0 0 0 -2.7765 -5.0376 3.5990 C 0 0 0 0 0 0 -3.2370 -6.8643 1.2630 C 0 0 0 0 0 0 -3.4797 -7.7874 2.3133 O 0 0 0 0 0 0 4.0299 -1.5645 2.4120 H 0 0 0 0 0 0 3.8527 -1.2060 0.6985 H 0 0 0 0 0 0 3.1748 -0.1062 1.9240 H 0 0 0 0 0 0 2.1413 0.1627 -0.1804 H 0 0 0 0 0 0 0.2689 0.6853 -1.6768 H 0 0 0 0 0 0 -1.8059 -0.6504 -1.6230 H 0 0 0 0 0 0 -0.1060 -3.1081 1.5089 H 0 0 0 0 0 0 -6.0052 -2.4580 1.5624 H 0 0 0 0 0 0 -8.2783 -3.5691 1.4931 H 0 0 0 0 0 0 -9.4539 -5.7955 1.3166 H 0 0 0 0 0 0 -8.2087 -7.9044 1.1445 H 0 0 0 0 0 0 -5.7104 -7.9826 1.1464 H 0 0 0 0 0 0 -4.9630 -1.6446 3.7213 H 0 0 0 0 0 0 -3.2666 -2.2023 5.5042 H 0 0 0 0 0 0 -1.9368 -4.2647 5.4241 H 0 0 0 0 0 0 -2.1840 -5.9399 3.5812 H 0 0 0 0 0 0 -3.4396 -7.3665 0.3161 H 0 0 0 0 0 0 -2.1674 -6.6597 1.2761 H 0 0 0 0 0 0 -2.8881 -8.5194 2.2243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 40 1 0 0 0 9 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC01060761 > 12_R_10_22_14_13 > 14_ANR_12_15_27_41 > 21_ANR_20_22_26_32 > 22_R_24_21_12_23 > 68.6486 > 0.000115395 > 1 > 12_R_10_22_14_13 > 14_ANR_12_15_27_41 > 21_ANR_20_22_26_32 > 22_R_24_21_12_23 > 12_R_10_22_14_13 > 14_ANR_12_15_27_41 > 21_ANR_20_22_26_32 > 22_R_24_21_12_23 > ZINC01060761-669 $$$$ ZINC01060762 3D Structure written by MMmdl. 52 57 0 0 1 0 999 V2000 7.3336 4.5985 -7.1858 C 0 0 0 0 0 0 6.0663 5.2015 -6.9712 O 0 0 0 0 0 0 5.4788 5.0554 -5.7337 C 0 0 0 0 0 0 4.2199 5.6585 -5.5502 C 0 0 0 0 0 0 3.5430 5.5608 -4.3202 C 0 0 0 0 0 0 4.1191 4.8531 -3.2400 C 0 0 0 0 0 0 5.3837 4.2463 -3.4207 C 0 0 0 0 0 0 6.0572 4.3451 -4.6535 C 0 0 0 0 0 0 3.4304 4.7507 -1.9907 N 0 0 0 0 0 0 2.8924 5.7913 -1.3335 C 0 0 0 0 0 0 2.9482 6.9789 -1.6551 O 0 0 0 0 0 0 2.2002 5.3395 -0.0557 C 0 0 1 0 0 0 2.7092 5.7842 0.7997 H 0 0 0 0 0 0 0.6932 5.6606 -0.0190 C 0 0 2 0 0 0 0.1316 5.0499 1.2610 C 0 0 0 0 0 0 -0.4421 5.7992 2.2956 C 0 0 0 0 0 0 -0.8480 5.0123 3.4000 C 0 0 0 0 0 0 -0.6780 3.6024 3.4426 C 0 0 0 0 0 0 -0.0931 2.8629 2.3845 C 0 0 0 0 0 0 0.2991 3.6448 1.2833 C 0 0 0 0 0 0 0.9698 3.1213 -0.0218 C 0 0 2 0 0 0 2.3752 3.8161 -0.0705 C 0 0 1 0 0 0 2.9773 3.5027 0.7827 H 0 0 0 0 0 0 3.1959 3.5961 -1.3428 C 0 0 0 0 0 0 3.6292 2.4850 -1.6527 O 0 0 0 0 0 0 0.1350 3.6252 -1.2334 C 0 0 0 0 0 0 -0.0196 5.0289 -1.2150 C 0 0 0 0 0 0 -0.7019 5.7648 -2.1917 C 0 0 0 0 0 0 -1.2358 4.9624 -3.2283 C 0 0 0 0 0 0 -1.0854 3.5500 -3.2615 C 0 0 0 0 0 0 -0.3903 2.8245 -2.2624 C 0 0 0 0 0 0 1.1581 1.5655 -0.0209 C 0 0 0 0 0 0 -0.0467 0.8256 0.1027 O 0 0 0 0 0 0 8.0879 5.0056 -6.5111 H 0 0 0 0 0 0 7.2852 3.5155 -7.0645 H 0 0 0 0 0 0 7.6602 4.8014 -8.2056 H 0 0 0 0 0 0 3.7683 6.2034 -6.3660 H 0 0 0 0 0 0 2.5773 6.0354 -4.2165 H 0 0 0 0 0 0 5.8484 3.6946 -2.6163 H 0 0 0 0 0 0 7.0182 3.8636 -4.7444 H 0 0 0 0 0 0 0.5323 6.7402 -0.0184 H 0 0 0 0 0 0 -0.5630 6.8722 2.2593 H 0 0 0 0 0 0 -1.3065 5.5042 4.2456 H 0 0 0 0 0 0 -1.0154 3.0676 4.3184 H 0 0 0 0 0 0 0.0184 1.7905 2.4349 H 0 0 0 0 0 0 -0.8050 6.8403 -2.1649 H 0 0 0 0 0 0 -1.7801 5.4441 -4.0277 H 0 0 0 0 0 0 -1.5226 3.0029 -4.0842 H 0 0 0 0 0 0 -0.2895 1.7503 -2.3029 H 0 0 0 0 0 0 1.8226 1.2708 0.7924 H 0 0 0 0 0 0 1.6329 1.2260 -0.9403 H 0 0 0 0 0 0 0.1465 -0.0962 0.0203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC01060762 > 12_S_10_22_14_13 > 14_ANS_12_15_27_41 > 21_ANS_20_22_26_32 > 22_S_24_21_12_23 > 65.4175 > 0.000136206 > 1 > 12_S_10_22_14_13 > 14_ANS_12_15_27_41 > 21_ANS_20_22_26_32 > 22_S_24_21_12_23 > 12_S_10_22_14_13 > 14_ANS_12_15_27_41 > 21_ANS_20_22_26_32 > 22_S_24_21_12_23 > ZINC01060762-670 $$$$ ZINC01060767 3D Structure written by MMmdl. 52 57 0 0 1 0 999 V2000 -0.2316 3.1287 1.1573 C 0 0 0 0 0 0 -0.5967 1.7751 0.9333 O 0 0 0 0 0 0 -1.9088 1.4128 1.1461 C 0 0 0 0 0 0 -2.9269 2.3054 1.5613 C 0 0 0 0 0 0 -4.2442 1.8470 1.7548 C 0 0 0 0 0 0 -4.5740 0.4886 1.5389 C 0 0 0 0 0 0 -3.5549 -0.4010 1.1262 C 0 0 0 0 0 0 -2.2399 0.0614 0.9322 C 0 0 0 0 0 0 -5.9108 0.0195 1.7387 N 0 0 0 0 0 0 -6.6435 0.2579 2.8390 C 0 0 0 0 0 0 -6.3200 0.9416 3.8112 O 0 0 0 0 0 0 -8.0068 -0.4129 2.7506 C 0 0 2 0 0 0 -8.7811 0.3545 2.7630 H 0 0 0 0 0 0 -8.2578 -1.4571 3.8565 C 0 0 2 0 0 0 -7.1829 -2.5447 3.8257 C 0 0 0 0 0 0 -6.3109 -2.8072 4.8895 C 0 0 0 0 0 0 -5.3710 -3.8272 4.6067 C 0 0 0 0 0 0 -5.3281 -4.5090 3.3609 C 0 0 0 0 0 0 -6.2201 -4.2274 2.2966 C 0 0 0 0 0 0 -7.1533 -3.2161 2.5835 C 0 0 0 0 0 0 -8.2315 -2.6672 1.6071 C 0 0 2 0 0 0 -7.9671 -1.1355 1.3988 C 0 0 2 0 0 0 -8.7182 -0.7137 0.7305 H 0 0 0 0 0 0 -6.5843 -0.7531 0.8681 C 0 0 0 0 0 0 -6.2110 -1.0710 -0.2621 O 0 0 0 0 0 0 -9.6176 -2.7545 2.3132 C 0 0 0 0 0 0 -9.6102 -2.1010 3.5685 C 0 0 0 0 0 0 -10.7124 -2.0170 4.4282 C 0 0 0 0 0 0 -11.8699 -2.6539 3.9205 C 0 0 0 0 0 0 -11.8972 -3.3054 2.6582 C 0 0 0 0 0 0 -10.7701 -3.3778 1.8021 C 0 0 0 0 0 0 -8.2164 -3.3907 0.2170 C 0 0 0 0 0 0 -8.5204 -4.7760 0.2696 O 0 0 0 0 0 0 -0.7749 3.8030 0.4940 H 0 0 0 0 0 0 0.8319 3.2527 0.9537 H 0 0 0 0 0 0 -0.4051 3.4220 2.1936 H 0 0 0 0 0 0 -2.7237 3.3495 1.7414 H 0 0 0 0 0 0 -4.9979 2.5513 2.0764 H 0 0 0 0 0 0 -3.7703 -1.4463 0.9552 H 0 0 0 0 0 0 -1.4723 -0.6294 0.6160 H 0 0 0 0 0 0 -8.2743 -0.9788 4.8375 H 0 0 0 0 0 0 -6.3426 -2.2787 5.8315 H 0 0 0 0 0 0 -4.6560 -4.0979 5.3702 H 0 0 0 0 0 0 -4.5838 -5.2791 3.2188 H 0 0 0 0 0 0 -6.1751 -4.7589 1.3579 H 0 0 0 0 0 0 -10.6867 -1.5146 5.3844 H 0 0 0 0 0 0 -12.7702 -2.6447 4.5178 H 0 0 0 0 0 0 -12.8169 -3.7729 2.3378 H 0 0 0 0 0 0 -10.8111 -3.8858 0.8507 H 0 0 0 0 0 0 -8.9261 -2.9128 -0.4595 H 0 0 0 0 0 0 -7.2403 -3.3095 -0.2590 H 0 0 0 0 0 0 -8.4284 -5.1460 -0.5955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC01060767 > 12_R_10_22_14_13 > 14_ANS_12_15_27_41 > 21_ANS_20_22_26_32 > 22_R_24_21_12_23 > 65.3683 > 8.8505e-05 > 1 > 12_R_10_22_14_13 > 14_ANS_12_15_27_41 > 21_ANS_20_22_26_32 > 22_R_24_21_12_23 > 12_R_10_22_14_13 > 14_ANS_12_15_27_41 > 21_ANS_20_22_26_32 > 22_R_24_21_12_23 > ZINC01060767-671 $$$$ ZINC01060782 3D Structure written by MMmdl. 51 56 0 0 1 0 999 V2000 0.3812 1.5268 -8.0349 C 0 0 0 0 0 0 -0.0050 2.2310 -6.7477 C 0 0 0 0 0 0 -0.4242 1.4758 -5.6331 C 0 0 0 0 0 0 -0.7853 2.1173 -4.4334 C 0 0 0 0 0 0 -0.7337 3.5273 -4.3299 C 0 0 0 0 0 0 -0.3112 4.2795 -5.4518 C 0 0 0 0 0 0 0.0509 3.6394 -6.6527 C 0 0 0 0 0 0 0.5586 4.5997 -7.9964 Cl 0 0 0 0 0 0 -1.0990 4.1774 -3.1090 N 0 0 0 0 0 0 -2.2335 3.9377 -2.4315 C 0 0 0 0 0 0 -3.1458 3.1796 -2.7629 O 0 0 0 0 0 0 -2.3029 4.7692 -1.1587 C 0 0 1 0 0 0 -3.1498 5.4525 -1.2268 H 0 0 0 0 0 0 -2.3858 3.9267 0.1293 C 0 0 1 0 0 0 -1.1926 2.9757 0.2264 C 0 0 0 0 0 0 -1.3102 1.5806 0.2610 C 0 0 0 0 0 0 -0.0628 0.9128 0.3000 C 0 0 0 0 0 0 1.1788 1.6036 0.3023 C 0 0 0 0 0 0 1.2754 3.0169 0.2664 C 0 0 0 0 0 0 0.0341 3.6756 0.2315 C 0 0 0 0 0 0 -0.1798 5.2143 0.1569 C 0 0 1 0 0 0 -0.9745 5.5362 -1.1565 C 0 0 1 0 0 0 -1.1634 6.6076 -1.2269 H 0 0 0 0 0 0 -0.3322 5.0754 -2.4664 C 0 0 0 0 0 0 0.7282 5.5508 -2.8752 O 0 0 0 0 0 0 -1.1265 5.6316 1.3217 C 0 0 0 0 0 0 -2.3345 4.8945 1.3070 C 0 0 0 0 0 0 -3.3746 5.0531 2.2313 C 0 0 0 0 0 0 -3.1120 6.0445 3.2068 C 0 0 0 0 0 0 -1.9092 6.8003 3.2297 C 0 0 0 0 0 0 -0.8690 6.6250 2.2833 C 0 0 0 0 0 0 1.1677 6.0145 0.1594 C 0 0 0 0 0 0 1.9404 5.8640 1.3404 O 0 0 0 0 0 0 -0.2589 1.8572 -8.8534 H 0 0 0 0 0 0 1.4155 1.7539 -8.2945 H 0 0 0 0 0 0 0.2843 0.4448 -7.9450 H 0 0 0 0 0 0 -0.4725 0.3981 -5.6908 H 0 0 0 0 0 0 -1.1029 1.5154 -3.5928 H 0 0 0 0 0 0 -0.2567 5.3573 -5.4029 H 0 0 0 0 0 0 -3.3172 3.3581 0.1548 H 0 0 0 0 0 0 -2.2579 1.0614 0.2508 H 0 0 0 0 0 0 -0.0545 -0.1671 0.3299 H 0 0 0 0 0 0 2.0915 1.0265 0.3363 H 0 0 0 0 0 0 2.2283 3.5244 0.2730 H 0 0 0 0 0 0 -4.2896 4.4793 2.2047 H 0 0 0 0 0 0 -3.8570 6.2343 3.9659 H 0 0 0 0 0 0 -1.7776 7.5386 4.0073 H 0 0 0 0 0 0 0.0404 7.2050 2.3249 H 0 0 0 0 0 0 1.8088 5.7095 -0.6664 H 0 0 0 0 0 0 0.9704 7.0776 0.0157 H 0 0 0 0 0 0 2.7611 6.3210 1.2334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 9 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC01060782 > 12_S_10_22_14_13 > 14_ANR_12_15_27_40 > 21_ANR_20_22_26_32 > 22_S_24_21_12_23 > 65.9635 > 0.000102236 > 1 > 12_S_10_22_14_13 > 14_ANR_12_15_27_40 > 21_ANR_20_22_26_32 > 22_S_24_21_12_23 > 12_S_10_22_14_13 > 14_ANR_12_15_27_40 > 21_ANR_20_22_26_32 > 22_S_24_21_12_23 > ZINC01060782-672 $$$$ ZINC01060787 3D Structure written by MMmdl. 51 56 0 0 1 0 999 V2000 -0.6325 1.5493 -8.0282 C 0 0 0 0 0 0 -0.2352 2.2630 -6.7496 C 0 0 0 0 0 0 -1.1203 2.2814 -5.6521 C 0 0 0 0 0 0 -0.7633 2.9400 -4.4604 C 0 0 0 0 0 0 0.4868 3.5930 -4.3479 C 0 0 0 0 0 0 1.3713 3.5691 -5.4526 C 0 0 0 0 0 0 1.0159 2.9106 -6.6456 C 0 0 0 0 0 0 2.1269 2.9116 -7.9688 Cl 0 0 0 0 0 0 0.8493 4.2607 -3.1354 N 0 0 0 0 0 0 2.0053 4.0687 -2.4797 C 0 0 0 0 0 0 2.9383 3.3426 -2.8242 O 0 0 0 0 0 0 2.0646 4.9038 -1.2088 C 0 0 2 0 0 0 2.8886 5.6133 -1.2884 H 0 0 0 0 0 0 2.1904 4.0654 0.0786 C 0 0 2 0 0 0 1.0228 3.0847 0.2001 C 0 0 0 0 0 0 1.1760 1.6932 0.2355 C 0 0 0 0 0 0 -0.0532 0.9944 0.3024 C 0 0 0 0 0 0 -1.3116 1.6535 0.3295 C 0 0 0 0 0 0 -1.4446 3.0637 0.2919 C 0 0 0 0 0 0 -0.2211 3.7530 0.2289 C 0 0 0 0 0 0 -0.0474 5.2956 0.1429 C 0 0 2 0 0 0 0.7123 5.6272 -1.1884 C 0 0 2 0 0 0 0.8659 6.7032 -1.2738 H 0 0 0 0 0 0 0.0609 5.1313 -2.4809 C 0 0 0 0 0 0 -1.0228 5.5660 -2.8737 O 0 0 0 0 0 0 0.9102 5.7425 1.2878 C 0 0 0 0 0 0 2.1357 5.0355 1.2542 C 0 0 0 0 0 0 3.1878 5.2238 2.1590 C 0 0 0 0 0 0 2.9182 6.2124 3.1353 C 0 0 0 0 0 0 1.6976 6.9383 3.1770 C 0 0 0 0 0 0 0.6452 6.7332 2.2502 C 0 0 0 0 0 0 -1.4136 6.0630 0.1664 C 0 0 0 0 0 0 -2.1619 5.8986 1.3610 O 0 0 0 0 0 0 -0.6443 2.2493 -8.8641 H 0 0 0 0 0 0 0.0799 0.7556 -8.2550 H 0 0 0 0 0 0 -1.6232 1.1020 -7.9471 H 0 0 0 0 0 0 -2.0801 1.7898 -5.7168 H 0 0 0 0 0 0 -1.4595 2.9376 -3.6329 H 0 0 0 0 0 0 2.3356 4.0530 -5.3963 H 0 0 0 0 0 0 3.1361 3.5203 0.0892 H 0 0 0 0 0 0 2.1358 1.1976 0.2058 H 0 0 0 0 0 0 -0.0331 -0.0854 0.3341 H 0 0 0 0 0 0 -2.2081 1.0531 0.3850 H 0 0 0 0 0 0 -2.4094 3.5474 0.3180 H 0 0 0 0 0 0 4.1163 4.6727 2.1179 H 0 0 0 0 0 0 3.6718 6.4238 3.8801 H 0 0 0 0 0 0 1.5617 7.6763 3.9541 H 0 0 0 0 0 0 -0.2775 7.2904 2.3063 H 0 0 0 0 0 0 -1.2441 7.1300 0.0158 H 0 0 0 0 0 0 -2.0616 5.7401 -0.6471 H 0 0 0 0 0 0 -2.9889 6.3482 1.2728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 9 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC01060787 > 12_R_10_22_14_13 > 14_ANS_12_15_27_40 > 21_ANS_20_22_26_32 > 22_R_24_21_12_23 > 65.998 > 0.00014841 > 1 > 12_R_10_22_14_13 > 14_ANS_12_15_27_40 > 21_ANS_20_22_26_32 > 22_R_24_21_12_23 > 12_R_10_22_14_13 > 14_ANS_12_15_27_40 > 21_ANS_20_22_26_32 > 22_R_24_21_12_23 > ZINC01060787-673 $$$$ ZINC01060797 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -0.4880 1.9613 -2.1894 C 0 0 0 0 0 0 -0.6404 2.2813 -0.6941 C 0 0 2 0 0 0 -1.6740 2.1299 -0.3800 H 0 0 0 0 0 0 -0.2545 3.7178 -0.3470 C 0 0 0 0 0 0 -0.5676 4.6501 -1.0898 O 0 0 0 0 0 0 0.4486 3.8344 0.8017 N 0 0 0 0 0 0 0.5623 2.5667 1.5469 C 0 0 1 0 0 0 0.4262 1.2432 0.3145 S 0 0 0 0 0 0 1.8139 2.3689 2.3780 C 0 0 0 0 0 0 3.1598 2.4347 1.9740 C 0 0 0 0 0 0 4.1559 2.2161 2.9527 C 0 0 0 0 0 0 3.8012 1.9406 4.2970 C 0 0 0 0 0 0 2.4445 1.8813 4.6890 C 0 0 0 0 0 0 1.4729 2.1022 3.6989 C 0 0 0 0 0 0 0.0819 2.1262 3.8310 N 0 0 0 0 0 0 -0.4999 2.4106 2.6599 C 0 0 0 0 0 0 -1.7086 2.5432 2.4815 O 0 0 0 0 0 0 1.0366 5.0654 1.2525 C 0 0 0 0 0 0 0.9358 5.4764 2.6040 C 0 0 0 0 0 0 1.5392 6.6720 3.0385 C 0 0 0 0 0 0 2.2493 7.4810 2.1332 C 0 0 0 0 0 0 2.3625 7.0795 0.7868 C 0 0 0 0 0 0 1.7595 5.8847 0.3506 C 0 0 0 0 0 0 2.8322 8.6381 2.5828 O 0 0 0 0 0 0 2.5074 9.8093 1.9466 C 0 0 0 0 0 0 1.1630 10.2179 1.8059 C 0 0 0 0 0 0 0.8552 11.4280 1.1536 C 0 0 0 0 0 0 1.8899 12.2372 0.6451 C 0 0 0 0 0 0 3.2324 11.8365 0.7912 C 0 0 0 0 0 0 3.5392 10.6258 1.4430 C 0 0 0 0 0 0 -0.7260 0.9171 -2.3915 H 0 0 0 0 0 0 0.5298 2.1461 -2.5345 H 0 0 0 0 0 0 -1.1589 2.5755 -2.7915 H 0 0 0 0 0 0 3.4217 2.6462 0.9472 H 0 0 0 0 0 0 5.1988 2.2604 2.6724 H 0 0 0 0 0 0 4.5773 1.7773 5.0309 H 0 0 0 0 0 0 2.1726 1.6780 5.7147 H 0 0 0 0 0 0 -0.4084 1.9694 4.6970 H 0 0 0 0 0 0 0.3888 4.8962 3.3295 H 0 0 0 0 0 0 1.4544 6.9759 4.0714 H 0 0 0 0 0 0 2.9092 7.6925 0.0852 H 0 0 0 0 0 0 1.8613 5.6039 -0.6882 H 0 0 0 0 0 0 0.3672 9.5997 2.1952 H 0 0 0 0 0 0 -0.1750 11.7339 1.0439 H 0 0 0 0 0 0 1.6538 13.1655 0.1448 H 0 0 0 0 0 0 4.0273 12.4574 0.4045 H 0 0 0 0 0 0 4.5684 10.3185 1.5570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01060797 > 2_R_8_4_1_3 > 7_R_8_6_16_9 > 51.3933 > 0.000117193 > 1 > 2_R_8_4_1_3 > 7_R_8_6_16_9 > 2_R_8_4_1_3 > 7_R_8_6_16_9 > ZINC01060797-674 $$$$ ZINC01061841 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 8.8176 1.8968 -2.2694 C 0 0 0 0 0 0 7.8112 2.2020 -1.1666 C 0 0 0 0 0 0 6.7355 3.0373 -1.2682 C 0 0 0 0 0 0 5.8287 3.3151 -0.0576 C 0 0 2 0 0 0 5.9147 4.3803 0.1624 H 0 0 0 0 0 0 6.3136 2.6053 1.1178 N 0 0 0 0 0 0 7.3633 1.7925 1.1906 C 0 0 0 0 0 0 7.5812 1.2955 2.3944 N 0 0 0 0 0 0 6.5552 1.9016 3.0719 C 0 0 0 0 0 0 5.7726 2.7104 2.3539 N 0 0 0 0 0 0 8.1016 1.5663 0.0387 N 0 0 0 0 0 0 4.3607 2.9822 -0.3213 C 0 0 0 0 0 0 3.3693 3.9744 -0.1671 C 0 0 0 0 0 0 2.0198 3.6761 -0.4369 C 0 0 0 0 0 0 1.6514 2.3874 -0.8673 C 0 0 0 0 0 0 2.6366 1.3890 -1.0126 C 0 0 0 0 0 0 3.9856 1.6860 -0.7389 C 0 0 0 0 0 0 -0.0487 2.0594 -1.2224 S 0 0 0 0 0 0 -0.1142 0.5974 -2.2934 C 0 0 0 0 0 0 6.4095 3.7536 -2.4997 C 0 0 0 0 0 0 6.2422 4.9689 -2.5721 O 0 0 0 0 0 0 6.2416 2.9403 -3.5516 N 0 0 0 0 0 0 5.7360 3.3371 -4.8598 C 0 0 0 0 0 0 4.2432 3.0875 -5.0125 C 0 0 0 0 0 0 3.7658 2.2991 -6.0817 C 0 0 0 0 0 0 2.3848 2.0622 -6.2293 C 0 0 0 0 0 0 1.4727 2.6147 -5.3101 C 0 0 0 0 0 0 1.9426 3.4045 -4.2442 C 0 0 0 0 0 0 3.3228 3.6403 -4.0954 C 0 0 0 0 0 0 9.1778 2.8190 -2.7282 H 0 0 0 0 0 0 9.6900 1.3643 -1.8881 H 0 0 0 0 0 0 8.3706 1.2771 -3.0469 H 0 0 0 0 0 0 6.3859 1.7479 4.1280 H 0 0 0 0 0 0 8.9079 0.9670 0.1357 H 0 0 0 0 0 0 3.6393 4.9703 0.1534 H 0 0 0 0 0 0 1.2656 4.4407 -0.3217 H 0 0 0 0 0 0 2.3733 0.3933 -1.3313 H 0 0 0 0 0 0 4.7333 0.9149 -0.8530 H 0 0 0 0 0 0 0.1931 -0.2946 -1.7479 H 0 0 0 0 0 0 -1.1321 0.4432 -2.6511 H 0 0 0 0 0 0 0.5387 0.7264 -3.1569 H 0 0 0 0 0 0 6.3643 1.9542 -3.3894 H 0 0 0 0 0 0 5.9345 4.3935 -5.0516 H 0 0 0 0 0 0 6.2872 2.7837 -5.6204 H 0 0 0 0 0 0 4.4546 1.8717 -6.7958 H 0 0 0 0 0 0 2.0241 1.4590 -7.0498 H 0 0 0 0 0 0 0.4129 2.4366 -5.4213 H 0 0 0 0 0 0 1.2447 3.8289 -3.5363 H 0 0 0 0 0 0 3.6690 4.2512 -3.2736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01061841 > 4_R_6_3_12_5 > 12.9478 > 6.81264e-05 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC01061841-675 $$$$ ZINC01061844 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -6.9947 -0.2715 2.1341 C 0 0 0 0 0 0 -5.8665 -0.2278 3.1576 C 0 0 0 0 0 0 -4.5292 -0.2548 2.8822 C 0 0 0 0 0 0 -3.4847 -0.1367 4.0047 C 0 0 1 0 0 0 -2.9250 0.7812 3.8188 H 0 0 0 0 0 0 -4.1380 0.0265 5.2958 N 0 0 0 0 0 0 -5.4450 0.0452 5.5393 C 0 0 0 0 0 0 -5.7568 0.2248 6.8098 N 0 0 0 0 0 0 -4.4944 0.3307 7.3336 C 0 0 0 0 0 0 -3.4863 0.2332 6.4638 N 0 0 0 0 0 0 -6.3157 -0.1095 4.4712 N 0 0 0 0 0 0 -2.5083 -1.3119 4.0389 C 0 0 0 0 0 0 -2.9872 -2.6357 4.1555 C 0 0 0 0 0 0 -2.0888 -3.7201 4.1547 C 0 0 0 0 0 0 -0.7027 -3.4872 4.0401 C 0 0 0 0 0 0 -0.2212 -2.1684 3.9388 C 0 0 0 0 0 0 -1.1196 -1.0841 3.9354 C 0 0 0 0 0 0 0.4543 -4.8231 4.0131 S 0 0 0 0 0 0 -0.4507 -6.3246 3.5490 C 0 0 0 0 0 0 -4.0085 -0.3426 1.5194 C 0 0 0 0 0 0 -3.1932 0.4397 1.0362 O 0 0 0 0 0 0 -4.4605 -1.4136 0.8524 N 0 0 0 0 0 0 -3.9836 -1.8681 -0.4477 C 0 0 0 0 0 0 -2.9265 -2.9563 -0.3376 C 0 0 0 0 0 0 -3.1141 -4.1909 -0.9958 C 0 0 0 0 0 0 -2.1403 -5.2043 -0.8976 C 0 0 0 0 0 0 -0.9716 -4.9881 -0.1430 C 0 0 0 0 0 0 -0.7774 -3.7578 0.5124 C 0 0 0 0 0 0 -1.7510 -2.7453 0.4159 C 0 0 0 0 0 0 -7.0759 -1.2606 1.6830 H 0 0 0 0 0 0 -7.9607 -0.0365 2.5830 H 0 0 0 0 0 0 -6.8224 0.4566 1.3397 H 0 0 0 0 0 0 -4.3142 0.4930 8.3866 H 0 0 0 0 0 0 -7.3004 -0.0621 4.6875 H 0 0 0 0 0 0 -4.0471 -2.8237 4.2437 H 0 0 0 0 0 0 -2.4767 -4.7221 4.2434 H 0 0 0 0 0 0 0.8405 -1.9885 3.8546 H 0 0 0 0 0 0 -0.7370 -0.0775 3.8475 H 0 0 0 0 0 0 0.2482 -7.1443 3.3832 H 0 0 0 0 0 0 -1.1394 -6.6201 4.3403 H 0 0 0 0 0 0 -1.0155 -6.1623 2.6308 H 0 0 0 0 0 0 -5.0988 -2.0193 1.3419 H 0 0 0 0 0 0 -3.5710 -1.0379 -1.0247 H 0 0 0 0 0 0 -4.8392 -2.2342 -1.0156 H 0 0 0 0 0 0 -4.0049 -4.3688 -1.5806 H 0 0 0 0 0 0 -2.2879 -6.1472 -1.4040 H 0 0 0 0 0 0 -0.2219 -5.7624 -0.0670 H 0 0 0 0 0 0 0.1183 -3.5896 1.0936 H 0 0 0 0 0 0 -1.5871 -1.8044 0.9223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01061844 > 4_S_6_3_12_5 > 12.9478 > 0.0001185 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC01061844-676 $$$$ ZINC01062043 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.9546 7.7216 2.4022 C 0 0 0 0 0 0 2.6491 6.8210 1.2116 C 0 0 0 0 0 0 2.8353 5.4694 1.1587 C 0 0 0 0 0 0 2.5534 4.6774 -0.1275 C 0 0 2 0 0 0 3.4931 4.2131 -0.4310 H 0 0 0 0 0 0 2.1642 5.5779 -1.2040 N 0 0 0 0 0 0 1.9840 6.8931 -1.1277 C 0 0 0 0 0 0 1.6312 7.4581 -2.2678 N 0 0 0 0 0 0 1.6245 6.3475 -3.0715 C 0 0 0 0 0 0 1.9456 5.1930 -2.4829 N 0 0 0 0 0 0 2.1854 7.5146 0.0956 N 0 0 0 0 0 0 1.4982 3.5897 0.0670 C 0 0 0 0 0 0 0.1802 3.9302 0.4468 C 0 0 0 0 0 0 -0.7875 2.9237 0.6318 C 0 0 0 0 0 0 -0.4421 1.5722 0.4383 C 0 0 0 0 0 0 0.8696 1.2272 0.0615 C 0 0 0 0 0 0 1.8377 2.2324 -0.1211 C 0 0 0 0 0 0 1.3331 -0.6003 -0.1903 Br 0 0 0 0 0 0 3.3774 4.7084 2.2811 C 0 0 0 0 0 0 4.3828 4.0062 2.2154 O 0 0 0 0 0 0 2.6410 4.8264 3.3964 N 0 0 0 0 0 0 2.7689 4.0228 4.6091 C 0 0 0 0 0 0 2.8129 2.5174 4.3834 C 0 0 0 0 0 0 1.7996 1.8824 3.6328 C 0 0 0 0 0 0 1.8345 0.4892 3.4307 C 0 0 0 0 0 0 2.8832 -0.2760 3.9748 C 0 0 0 0 0 0 3.8959 0.3525 4.7246 C 0 0 0 0 0 0 3.8599 1.7456 4.9303 C 0 0 0 0 0 0 3.9612 7.5326 2.7792 H 0 0 0 0 0 0 2.9025 8.7785 2.1373 H 0 0 0 0 0 0 2.2463 7.5523 3.2132 H 0 0 0 0 0 0 1.3791 6.3930 -4.1229 H 0 0 0 0 0 0 2.0745 8.5177 0.1100 H 0 0 0 0 0 0 -0.0927 4.9664 0.5892 H 0 0 0 0 0 0 -1.7958 3.1868 0.9165 H 0 0 0 0 0 0 -1.1807 0.7965 0.5764 H 0 0 0 0 0 0 2.8428 1.9530 -0.4022 H 0 0 0 0 0 0 1.8458 5.4415 3.3413 H 0 0 0 0 0 0 3.6714 4.3407 5.1333 H 0 0 0 0 0 0 1.9314 4.2473 5.2696 H 0 0 0 0 0 0 0.9972 2.4629 3.2017 H 0 0 0 0 0 0 1.0618 0.0068 2.8501 H 0 0 0 0 0 0 2.9137 -1.3434 3.8109 H 0 0 0 0 0 0 4.7046 -0.2334 5.1365 H 0 0 0 0 0 0 4.6473 2.2189 5.4986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01062043 > 4_R_6_3_12_5 > 12.4952 > 0.000123252 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC01062043-677 $$$$ ZINC01062046 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.1333 7.8524 -2.1352 C 0 0 0 0 0 0 -1.6740 6.8407 -1.0926 C 0 0 0 0 0 0 -0.8973 5.7426 -1.3270 C 0 0 0 0 0 0 -0.4423 4.8296 -0.1779 C 0 0 1 0 0 0 0.6471 4.8814 -0.1438 H 0 0 0 0 0 0 -0.9221 5.3397 1.0993 N 0 0 0 0 0 0 -1.6816 6.4119 1.3032 C 0 0 0 0 0 0 -1.9568 6.6468 2.5732 N 0 0 0 0 0 0 -1.2692 5.6071 3.1438 C 0 0 0 0 0 0 -0.6214 4.7979 2.3025 N 0 0 0 0 0 0 -2.0867 7.1508 0.2016 N 0 0 0 0 0 0 -0.8615 3.3737 -0.3779 C 0 0 0 0 0 0 -2.2275 3.0115 -0.3623 C 0 0 0 0 0 0 -2.6084 1.6708 -0.5654 C 0 0 0 0 0 0 -1.6260 0.6863 -0.7869 C 0 0 0 0 0 0 -0.2643 1.0420 -0.8091 C 0 0 0 0 0 0 0.1166 2.3816 -0.6069 C 0 0 0 0 0 0 1.0604 -0.2907 -1.1074 Br 0 0 0 0 0 0 -0.4027 5.3976 -2.6572 C 0 0 0 0 0 0 0.7828 5.2245 -2.9309 O 0 0 0 0 0 0 -1.3839 5.2306 -3.5551 N 0 0 0 0 0 0 -1.2362 4.5686 -4.8446 C 0 0 0 0 0 0 -0.9118 3.0891 -4.7142 C 0 0 0 0 0 0 0.4236 2.6390 -4.7779 C 0 0 0 0 0 0 0.7165 1.2687 -4.6374 C 0 0 0 0 0 0 -0.3246 0.3425 -4.4362 C 0 0 0 0 0 0 -1.6585 0.7877 -4.3667 C 0 0 0 0 0 0 -1.9511 2.1589 -4.5008 C 0 0 0 0 0 0 -2.8819 7.4189 -2.7984 H 0 0 0 0 0 0 -2.5759 8.7375 -1.6761 H 0 0 0 0 0 0 -1.2907 8.1901 -2.7409 H 0 0 0 0 0 0 -1.2416 5.4458 4.2119 H 0 0 0 0 0 0 -2.6367 7.9749 0.3941 H 0 0 0 0 0 0 -2.9858 3.7620 -0.1900 H 0 0 0 0 0 0 -3.6527 1.3957 -0.5495 H 0 0 0 0 0 0 -1.9119 -0.3429 -0.9439 H 0 0 0 0 0 0 1.1646 2.6420 -0.6360 H 0 0 0 0 0 0 -2.3221 5.4002 -3.2319 H 0 0 0 0 0 0 -2.1580 4.6878 -5.4144 H 0 0 0 0 0 0 -0.4526 5.0658 -5.4195 H 0 0 0 0 0 0 1.2286 3.3476 -4.9140 H 0 0 0 0 0 0 1.7417 0.9295 -4.6732 H 0 0 0 0 0 0 -0.0961 -0.7071 -4.3199 H 0 0 0 0 0 0 -2.4553 0.0776 -4.2011 H 0 0 0 0 0 0 -2.9757 2.4937 -4.4359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01062046 > 4_S_6_3_12_5 > 12.6312 > 0.000150855 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC01062046-678 $$$$ ZINC01063645 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.7138 3.3689 6.7688 C 0 0 0 0 0 0 -3.6396 3.8180 5.7916 O 0 0 0 0 0 0 -3.6110 3.2352 4.5412 C 0 0 0 0 0 0 -2.7026 2.2161 4.1719 C 0 0 0 0 0 0 -2.7280 1.6646 2.8792 C 0 0 0 0 0 0 -3.6608 2.1080 1.9126 C 0 0 0 0 0 0 -4.5599 3.1388 2.2899 C 0 0 0 0 0 0 -4.5483 3.6980 3.5925 C 0 0 0 0 0 0 -5.4079 4.6976 4.0015 O 0 0 0 0 0 0 -6.4630 5.0832 3.1334 C 0 0 0 0 0 0 -3.6594 1.5488 0.5806 N 0 0 0 0 0 0 -4.7212 1.5331 -0.2734 C 0 0 0 0 0 0 -5.8833 1.9006 -0.0870 O 0 0 0 0 0 0 -4.2356 0.9944 -1.5626 C 0 0 0 0 0 0 -4.9434 0.8472 -2.7681 C 0 0 0 0 0 0 -4.2436 0.3168 -3.8764 C 0 0 0 0 0 0 -2.8782 -0.0469 -3.7604 C 0 0 0 0 0 0 -2.1922 0.1102 -2.5337 C 0 0 0 0 0 0 -2.9101 0.6408 -1.4455 C 0 0 0 0 0 0 -2.4571 0.8923 -0.0274 C 0 0 1 0 0 0 -1.2110 1.7899 -0.0312 C 0 0 0 0 0 0 0.0605 1.2805 0.3265 C 0 0 0 0 0 0 1.1961 2.1138 0.3132 C 0 0 0 0 0 0 1.0754 3.4649 -0.0609 C 0 0 0 0 0 0 -0.1819 3.9824 -0.4225 C 0 0 0 0 0 0 -1.3171 3.1492 -0.4091 C 0 0 0 0 0 0 -2.2266 -0.3788 0.5540 O 0 0 0 0 0 0 -1.6845 3.5419 6.4521 H 0 0 0 0 0 0 -2.8713 3.9240 7.6934 H 0 0 0 0 0 0 -2.8524 2.3103 6.9927 H 0 0 0 0 0 0 -1.9696 1.8354 4.8653 H 0 0 0 0 0 0 -2.0115 0.8896 2.6551 H 0 0 0 0 0 0 -5.2588 3.5216 1.5655 H 0 0 0 0 0 0 -7.0949 5.8127 3.6397 H 0 0 0 0 0 0 -6.0803 5.5532 2.2267 H 0 0 0 0 0 0 -7.0919 4.2332 2.8644 H 0 0 0 0 0 0 -5.9839 1.1331 -2.8390 H 0 0 0 0 0 0 -4.7542 0.1906 -4.8206 H 0 0 0 0 0 0 -2.3572 -0.4468 -4.6188 H 0 0 0 0 0 0 -1.1497 -0.1586 -2.4377 H 0 0 0 0 0 0 0.1775 0.2492 0.6248 H 0 0 0 0 0 0 2.1610 1.7166 0.5940 H 0 0 0 0 0 0 1.9463 4.1045 -0.0688 H 0 0 0 0 0 0 -0.2762 5.0199 -0.7097 H 0 0 0 0 0 0 -2.2739 3.5628 -0.6932 H 0 0 0 0 0 0 -1.9358 -0.9490 -0.1411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01063645 > 20_S_27_11_19_21 > 57.2659 > 4.89313e-05 > 1 > 20_S_27_11_19_21 > 20_S_27_11_19_21 > ZINC01063645-679 $$$$ ZINC01065253 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 10.1441 -1.8902 1.7414 C 0 0 0 0 0 0 10.5101 -0.8752 0.8408 C 0 0 0 0 0 0 9.6541 -0.5436 -0.2256 C 0 0 0 0 0 0 8.4255 -1.2179 -0.4070 C 0 0 0 0 0 0 8.0441 -2.2270 0.5237 C 0 0 0 0 0 0 8.9177 -2.5610 1.5828 C 0 0 0 0 0 0 6.7602 -2.9062 0.4292 C 0 0 0 0 0 0 6.3973 -4.2228 0.4604 C 0 0 0 0 0 0 4.9802 -4.2463 0.3268 C 0 0 0 0 0 0 4.5781 -2.9416 0.2437 C 0 0 0 0 0 0 5.6593 -2.1144 0.3273 O 0 0 0 0 0 0 3.2388 -2.3520 0.0824 C 0 0 0 0 0 0 2.2550 -3.0706 -0.0793 O 0 0 0 0 0 0 3.2152 -1.0159 0.1551 N 0 0 0 0 0 0 2.1413 -0.0957 0.0450 C 0 0 0 0 0 0 0.8724 -0.4277 -0.4854 C 0 0 0 0 0 0 -0.1306 0.5543 -0.5814 C 0 0 0 0 0 0 0.1286 1.8705 -0.1568 C 0 0 0 0 0 0 1.3895 2.2151 0.3664 C 0 0 0 0 0 0 2.4057 1.2296 0.4710 C 0 0 0 0 0 0 3.6284 1.5164 0.9795 N 0 0 0 0 0 0 3.8161 1.7292 2.4134 C 0 0 0 0 0 0 5.2513 1.3756 2.8463 C 0 0 0 0 0 0 6.1855 2.1083 2.0612 O 0 0 0 0 0 0 6.0723 1.7895 0.6783 C 0 0 0 0 0 0 4.6641 2.1479 0.1638 C 0 0 0 0 0 0 1.6565 3.8512 0.8626 Cl 0 0 0 0 0 0 7.5828 -0.8572 -1.5681 N 0 3 0 0 0 0 7.5095 0.3284 -1.8728 O 0 0 0 0 0 0 7.0086 -1.7544 -2.1772 O 0 5 0 0 0 0 10.8008 -2.1476 2.5605 H 0 0 0 0 0 0 11.4480 -0.3536 0.9646 H 0 0 0 0 0 0 9.9452 0.2304 -0.9215 H 0 0 0 0 0 0 8.6418 -3.3261 2.2954 H 0 0 0 0 0 0 7.0735 -5.0596 0.5502 H 0 0 0 0 0 0 4.3239 -5.1041 0.2899 H 0 0 0 0 0 0 4.0912 -0.5684 0.3877 H 0 0 0 0 0 0 0.6496 -1.4261 -0.8316 H 0 0 0 0 0 0 -1.0988 0.2971 -0.9865 H 0 0 0 0 0 0 -0.6411 2.6242 -0.2348 H 0 0 0 0 0 0 3.6128 2.7745 2.6506 H 0 0 0 0 0 0 3.0991 1.1323 2.9794 H 0 0 0 0 0 0 5.4349 0.3045 2.7451 H 0 0 0 0 0 0 5.3982 1.6247 3.8974 H 0 0 0 0 0 0 6.2768 0.7288 0.5301 H 0 0 0 0 0 0 6.8297 2.3403 0.1201 H 0 0 0 0 0 0 4.5624 1.8448 -0.8796 H 0 0 0 0 0 0 4.5282 3.2303 0.1918 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC01065253 > 33.3448 > 6.10585e-05 > 1 > ZINC01065253-680 $$$$ ZINC01065350 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.3231 3.8332 0.1880 C 0 0 0 0 0 0 3.1468 3.0452 0.0791 O 0 0 0 0 0 0 3.2773 1.6700 0.0933 C 0 0 0 0 0 0 4.5181 0.9958 0.2101 C 0 0 0 0 0 0 4.5688 -0.4107 0.2280 C 0 0 0 0 0 0 3.3800 -1.1654 0.1468 C 0 0 0 0 0 0 2.1423 -0.5008 0.0223 C 0 0 0 0 0 0 2.0900 0.9126 -0.0188 C 0 0 0 0 0 0 0.8845 1.6521 -0.1322 N 0 0 0 0 0 0 -0.3256 1.2666 -0.5693 C 0 0 0 0 0 0 -0.5743 0.1508 -1.0229 O 0 0 0 0 0 0 -1.3866 2.2993 -0.5647 C 0 0 0 0 0 0 -2.6071 2.3047 -1.1900 C 0 0 0 0 0 0 -3.3690 3.4834 -0.9316 C 0 0 0 0 0 0 -2.7228 4.3637 -0.1027 C 0 0 0 0 0 0 -1.1617 3.7569 0.3828 S 0 0 0 0 0 0 3.4343 -2.6417 0.1645 C 0 0 0 0 0 0 4.2859 -3.2792 -0.6650 C 0 0 0 0 0 0 4.4309 -4.7279 -0.6743 C 0 0 0 0 0 0 5.3014 -5.3965 -1.5583 C 0 0 0 0 0 0 5.3914 -6.8019 -1.5200 C 0 0 0 0 0 0 4.6124 -7.5325 -0.6008 C 0 0 0 0 0 0 3.7438 -6.8580 0.2805 C 0 0 0 0 0 0 3.6505 -5.4523 0.2460 C 0 0 0 0 0 0 2.8014 -4.8089 1.1173 O 0 0 0 0 0 0 2.6489 -3.4441 1.1589 C 0 0 0 0 0 0 1.9050 -2.9247 1.9891 O 0 0 0 0 0 0 4.8409 3.6492 1.1303 H 0 0 0 0 0 0 5.0053 3.6483 -0.6429 H 0 0 0 0 0 0 4.0524 4.8887 0.1622 H 0 0 0 0 0 0 5.4490 1.5347 0.2911 H 0 0 0 0 0 0 5.5239 -0.9065 0.3239 H 0 0 0 0 0 0 1.2388 -1.0901 -0.0325 H 0 0 0 0 0 0 0.9796 2.6305 0.0931 H 0 0 0 0 0 0 -2.9662 1.5011 -1.8171 H 0 0 0 0 0 0 -4.3515 3.6368 -1.3552 H 0 0 0 0 0 0 -3.0670 5.3230 0.2574 H 0 0 0 0 0 0 4.8830 -2.7176 -1.3677 H 0 0 0 0 0 0 5.8976 -4.8388 -2.2659 H 0 0 0 0 0 0 6.0563 -7.3198 -2.1965 H 0 0 0 0 0 0 4.6798 -8.6105 -0.5709 H 0 0 0 0 0 0 3.1468 -7.4180 0.9855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 17 26 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC01065350 > 26.7937 > 7.12289e-05 > 1 > ZINC01065350-681 $$$$ ZINC01065398 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -8.1297 7.6937 0.3468 C 0 0 0 0 0 0 -6.9725 7.9117 1.1407 O 0 0 0 0 0 0 -5.7968 7.2947 0.7614 C 0 0 0 0 0 0 -5.6457 6.5450 -0.4317 C 0 0 0 0 0 0 -4.4037 5.9701 -0.7635 C 0 0 0 0 0 0 -3.2870 6.1538 0.0792 C 0 0 0 0 0 0 -3.4342 6.8923 1.2712 C 0 0 0 0 0 0 -4.6892 7.4356 1.6261 C 0 0 0 0 0 0 -4.8748 8.2200 2.7961 N 0 0 0 0 0 0 -4.5189 7.9536 4.0833 C 0 0 0 0 0 0 -3.8398 6.5122 4.6115 S 0 0 0 0 0 0 -4.8474 9.0487 4.8232 N 0 0 0 0 0 0 -4.7488 9.3205 6.1406 C 0 0 0 0 0 0 -4.3329 8.5782 7.0289 O 0 0 0 0 0 0 -5.2170 10.6784 6.4852 C 0 0 0 0 0 0 -5.2748 11.3211 7.6919 C 0 0 0 0 0 0 -5.8112 12.6154 7.4418 C 0 0 0 0 0 0 -6.0441 12.6727 6.0972 C 0 0 0 0 0 0 -5.6891 11.5017 5.4980 O 0 0 0 0 0 0 -1.9810 5.5560 -0.2686 C 0 0 0 0 0 0 -1.9256 4.2597 -0.6379 C 0 0 0 0 0 0 -0.6843 3.6132 -1.0389 C 0 0 0 0 0 0 -0.6209 2.2521 -1.3986 C 0 0 0 0 0 0 0.6136 1.6852 -1.7722 C 0 0 0 0 0 0 1.7778 2.4789 -1.7845 C 0 0 0 0 0 0 1.7079 3.8393 -1.4234 C 0 0 0 0 0 0 0.4753 4.4108 -1.0491 C 0 0 0 0 0 0 0.4237 5.7421 -0.7037 O 0 0 0 0 0 0 -0.7312 6.3834 -0.3274 C 0 0 0 0 0 0 -0.7206 7.5849 -0.0634 O 0 0 0 0 0 0 -8.3769 6.6329 0.2839 H 0 0 0 0 0 0 -8.9795 8.2026 0.8016 H 0 0 0 0 0 0 -8.0048 8.0969 -0.6590 H 0 0 0 0 0 0 -6.4667 6.4010 -1.1165 H 0 0 0 0 0 0 -4.3080 5.4069 -1.6805 H 0 0 0 0 0 0 -2.5801 7.0380 1.9174 H 0 0 0 0 0 0 -5.5138 8.9835 2.6449 H 0 0 0 0 0 0 -5.2222 9.8379 4.3257 H 0 0 0 0 0 0 -4.9632 10.8973 8.6365 H 0 0 0 0 0 0 -6.0013 13.4042 8.1559 H 0 0 0 0 0 0 -6.4388 13.4331 5.4374 H 0 0 0 0 0 0 -2.8186 3.6526 -0.6294 H 0 0 0 0 0 0 -1.5115 1.6405 -1.3866 H 0 0 0 0 0 0 0.6680 0.6415 -2.0472 H 0 0 0 0 0 0 2.7255 2.0450 -2.0695 H 0 0 0 0 0 0 2.6007 4.4476 -1.4325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 20 29 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC01065398 > 30.6159 > 8.98149e-05 > 1 > ZINC01065398-682 $$$$ ZINC01065410 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 7.8331 -5.7934 1.0552 C 0 0 0 0 0 0 7.7048 -6.8872 0.1807 C 0 0 0 0 0 0 6.7949 -6.8622 -0.8921 C 0 0 0 0 0 0 5.9924 -5.7003 -1.0802 C 0 0 0 0 0 0 5.0937 -5.6885 -2.1711 C 0 0 0 0 0 0 5.0136 -6.8170 -3.0056 C 0 0 0 0 0 0 5.8409 -7.9165 -2.7281 C 0 0 0 0 0 0 6.7052 -7.9406 -1.6982 N 0 0 0 0 0 0 6.1173 -4.5904 -0.2025 C 0 0 0 0 0 0 7.0335 -4.6528 0.8697 C 0 0 0 0 0 0 5.2647 -3.4543 -0.3297 N 0 0 0 0 0 0 5.6194 -2.1664 -0.6006 C 0 0 0 0 0 0 7.1816 -1.6804 -0.9687 S 0 0 0 0 0 0 4.4953 -1.4013 -0.5090 N 0 0 0 0 0 0 4.2697 -0.0951 -0.7673 C 0 0 0 0 0 0 5.0419 0.7040 -1.2914 O 0 0 0 0 0 0 2.8670 0.3337 -0.4451 C 0 0 0 0 0 0 2.2113 -0.1231 0.7234 C 0 0 0 0 0 0 0.9003 0.3023 1.0145 C 0 0 0 0 0 0 0.2349 1.1942 0.1531 C 0 0 0 0 0 0 0.8842 1.6523 -1.0225 C 0 0 0 0 0 0 2.1987 1.2349 -1.3022 C 0 0 0 0 0 0 0.2583 2.5096 -1.8977 O 0 0 0 0 0 0 -1.1515 2.6042 -1.7251 C 0 0 0 0 0 0 -1.4781 2.7592 -0.2316 C 0 0 0 0 0 0 -1.0393 1.6025 0.4729 O 0 0 0 0 0 0 8.5442 -5.8290 1.8681 H 0 0 0 0 0 0 8.3158 -7.7661 0.3190 H 0 0 0 0 0 0 4.4805 -4.8272 -2.3846 H 0 0 0 0 0 0 4.3426 -6.8407 -3.8528 H 0 0 0 0 0 0 5.8103 -8.7995 -3.3501 H 0 0 0 0 0 0 7.1402 -3.8163 1.5479 H 0 0 0 0 0 0 4.2826 -3.6690 -0.2757 H 0 0 0 0 0 0 3.6654 -1.8594 -0.1817 H 0 0 0 0 0 0 2.7111 -0.7814 1.4195 H 0 0 0 0 0 0 0.4043 -0.0391 1.9116 H 0 0 0 0 0 0 2.6945 1.6043 -2.1896 H 0 0 0 0 0 0 -1.5186 3.4639 -2.2858 H 0 0 0 0 0 0 -1.6354 1.7180 -2.1381 H 0 0 0 0 0 0 -0.9985 3.6485 0.1802 H 0 0 0 0 0 0 -2.5523 2.8749 -0.0870 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01065410 > 13.6747 > 0.000124093 > 1 > ZINC01065410-683 $$$$ ZINC01067713 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.1494 -7.8774 0.6602 C 0 0 0 0 0 0 -0.3147 -7.1736 -0.6711 C 0 0 0 0 0 0 -0.2843 -7.9115 -1.8708 C 0 0 0 0 0 0 -0.4364 -7.2533 -3.1049 C 0 0 0 0 0 0 -0.6196 -5.8582 -3.1447 C 0 0 0 0 0 0 -0.6554 -5.1028 -1.9475 C 0 0 0 0 0 0 -0.5028 -5.7770 -0.7114 C 0 0 0 0 0 0 -0.8478 -3.6861 -1.9879 N 0 0 0 0 0 0 -1.7841 -3.0713 -2.7191 C 0 0 0 0 0 0 -2.6705 -3.5852 -3.4072 O 0 0 0 0 0 0 -1.6745 -1.5759 -2.5197 C 0 0 2 0 0 0 -1.3546 -1.1094 -3.4534 H 0 0 0 0 0 0 -0.5839 -1.5489 -1.5536 N 0 0 0 0 0 0 -0.1277 -2.7882 -1.2863 C 0 0 0 0 0 0 0.8004 -3.0407 -0.5191 O 0 0 0 0 0 0 -0.0595 -0.3011 -0.9906 C 0 0 0 0 0 0 0.0919 0.7809 -2.0423 C 0 0 0 0 0 0 -0.5856 1.9383 -2.0391 C 0 0 0 0 0 0 -3.0053 -0.9853 -1.9917 C 0 0 0 0 0 0 -3.8591 -0.4349 -3.1324 C 0 0 0 0 0 0 -3.9015 0.7784 -3.3156 O 0 0 0 0 0 0 -4.5091 -1.3464 -3.8773 N 0 0 0 0 0 0 -5.3679 -1.1466 -4.9924 C 0 0 0 0 0 0 -6.0582 0.0648 -5.2420 C 0 0 0 0 0 0 -6.9075 0.1812 -6.3601 C 0 0 0 0 0 0 -7.0813 -0.9101 -7.2326 C 0 0 0 0 0 0 -6.4085 -2.1201 -6.9842 C 0 0 0 0 0 0 -5.5595 -2.2384 -5.8670 C 0 0 0 0 0 0 -6.5786 -3.1719 -7.8189 F 0 0 0 0 0 0 -1.1251 -8.1144 1.0848 H 0 0 0 0 0 0 0.4106 -8.8060 0.5459 H 0 0 0 0 0 0 0.3899 -7.2462 1.3672 H 0 0 0 0 0 0 -0.1439 -8.9830 -1.8505 H 0 0 0 0 0 0 -0.4130 -7.8199 -4.0244 H 0 0 0 0 0 0 -0.7346 -5.3761 -4.1049 H 0 0 0 0 0 0 -0.5261 -5.2242 0.2171 H 0 0 0 0 0 0 0.9193 -0.4640 -0.5349 H 0 0 0 0 0 0 -0.7176 0.0359 -0.1888 H 0 0 0 0 0 0 0.8003 0.5870 -2.8359 H 0 0 0 0 0 0 -0.4356 2.6737 -2.8163 H 0 0 0 0 0 0 -1.3036 2.1713 -1.2659 H 0 0 0 0 0 0 -3.5818 -1.7128 -1.4178 H 0 0 0 0 0 0 -2.8109 -0.1587 -1.3087 H 0 0 0 0 0 0 -4.2721 -2.3122 -3.6800 H 0 0 0 0 0 0 -5.9558 0.9163 -4.5851 H 0 0 0 0 0 0 -7.4275 1.1096 -6.5457 H 0 0 0 0 0 0 -7.7316 -0.8245 -8.0907 H 0 0 0 0 0 0 -5.0527 -3.1770 -5.6959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC01067713 > 11_R_13_9_19_12 > 18.1633 > 0.000111928 > 1 > 11_R_13_9_19_12 > 11_R_13_9_19_12 > ZINC01067713-684 $$$$ ZINC01068231 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 5.9765 -6.6782 1.1273 C 0 0 0 0 0 0 4.6297 -7.2685 0.8879 C 0 0 0 0 0 0 4.1737 -8.5472 0.7307 C 0 0 0 0 0 0 2.7683 -8.4445 0.5335 C 0 0 0 0 0 0 2.4620 -7.1125 0.5838 C 0 0 0 0 0 0 3.5972 -6.3845 0.7994 O 0 0 0 0 0 0 1.2045 -6.3793 0.4529 C 0 0 0 0 0 0 1.1417 -4.9827 0.5635 C 0 0 0 0 0 0 -0.1024 -4.3299 0.4372 C 0 0 0 0 0 0 -1.2577 -5.1252 0.1943 C 0 0 0 0 0 0 -2.5573 -4.5765 0.0323 C 0 0 0 0 0 0 -3.6648 -5.4072 -0.2119 C 0 0 0 0 0 0 -3.4919 -6.7972 -0.3009 C 0 0 0 0 0 0 -2.2071 -7.3487 -0.1482 C 0 0 0 0 0 0 -1.0850 -6.5339 0.0969 C 0 0 0 0 0 0 0.1138 -7.1294 0.2193 N 0 0 0 0 0 0 -5.3943 -4.6489 -0.4266 Br 0 0 0 0 0 0 -0.1407 -2.8349 0.5840 C 0 0 0 0 0 0 -0.9955 -2.2750 1.2649 O 0 0 0 0 0 0 0.8167 -2.2047 -0.1133 N 0 0 0 0 0 0 1.0866 -0.8113 -0.2164 C 0 0 0 0 0 0 0.5429 0.1742 0.6407 C 0 0 0 0 0 0 0.9025 1.5170 0.4361 C 0 0 0 0 0 0 1.7882 1.8297 -0.6075 C 0 0 0 0 0 0 2.3178 0.8992 -1.4231 N 0 0 0 0 0 0 1.9707 -0.3850 -1.2262 C 0 0 0 0 0 0 6.2583 -6.0148 0.3097 H 0 0 0 0 0 0 5.9859 -6.1004 2.0516 H 0 0 0 0 0 0 6.7353 -7.4566 1.2079 H 0 0 0 0 0 0 4.7739 -9.4452 0.7551 H 0 0 0 0 0 0 2.0535 -9.2384 0.3739 H 0 0 0 0 0 0 2.0457 -4.4316 0.7836 H 0 0 0 0 0 0 -2.7409 -3.5149 0.0931 H 0 0 0 0 0 0 -4.3440 -7.4341 -0.4883 H 0 0 0 0 0 0 -2.0678 -8.4161 -0.2190 H 0 0 0 0 0 0 1.3902 -2.8208 -0.6693 H 0 0 0 0 0 0 -0.1271 -0.0627 1.4523 H 0 0 0 0 0 0 0.5061 2.2956 1.0706 H 0 0 0 0 0 0 2.0832 2.8528 -0.7888 H 0 0 0 0 0 0 2.4174 -1.1004 -1.9014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 M END > ZINC01068231 > -71.5074 > 0.00014413 > 1 > ZINC01068231-685 $$$$ ZINC01068233 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 7.1221 2.0552 2.3966 C 0 0 0 0 0 0 6.9649 2.8100 1.1687 N 0 0 0 0 0 0 7.9676 3.5141 0.4936 C 0 0 0 0 0 0 9.3329 3.6693 0.8118 C 0 0 0 0 0 0 10.1703 4.4317 -0.0232 C 0 0 0 0 0 0 9.6459 5.0411 -1.1778 C 0 0 0 0 0 0 8.2833 4.8893 -1.4985 C 0 0 0 0 0 0 7.4214 4.1283 -0.6751 C 0 0 0 0 0 0 6.0269 3.7833 -0.7068 C 0 0 0 0 0 0 5.7875 2.9775 0.4390 C 0 0 0 0 0 0 4.5655 2.4543 0.7552 N 0 0 0 0 0 0 3.6572 2.8075 -0.1574 C 0 0 0 0 0 0 3.8122 3.5638 -1.2564 N 0 0 0 0 0 0 5.0237 4.0679 -1.5489 N 0 0 0 0 0 0 2.0253 2.1827 0.1694 S 0 0 0 0 0 0 1.1880 2.4797 -1.4265 C 0 0 0 0 0 0 -0.2311 1.9222 -1.5168 C 0 0 0 0 0 0 -0.8683 2.0928 -2.5523 O 0 0 0 0 0 0 -0.6969 1.2781 -0.4316 N 0 0 0 0 0 0 -1.9558 0.6602 -0.1995 C 0 0 0 0 0 0 -2.2592 0.3044 1.1329 C 0 0 0 0 0 0 -3.4811 -0.3227 1.4455 C 0 0 0 0 0 0 -4.4089 -0.6057 0.4274 C 0 0 0 0 0 0 -4.1134 -0.2639 -0.9042 C 0 0 0 0 0 0 -2.8924 0.3634 -1.2206 C 0 0 0 0 0 0 -5.5819 -1.2090 0.7291 F 0 0 0 0 0 0 7.2781 2.7413 3.2288 H 0 0 0 0 0 0 6.2328 1.4561 2.5940 H 0 0 0 0 0 0 7.9803 1.3886 2.3125 H 0 0 0 0 0 0 9.7425 3.2048 1.6968 H 0 0 0 0 0 0 11.2162 4.5496 0.2218 H 0 0 0 0 0 0 10.2887 5.6268 -1.8195 H 0 0 0 0 0 0 7.8847 5.3599 -2.3859 H 0 0 0 0 0 0 1.7777 2.0338 -2.2282 H 0 0 0 0 0 0 1.1468 3.5526 -1.6181 H 0 0 0 0 0 0 -0.0463 1.2750 0.3413 H 0 0 0 0 0 0 -1.5604 0.5131 1.9297 H 0 0 0 0 0 0 -3.7114 -0.5892 2.4662 H 0 0 0 0 0 0 -4.8255 -0.4863 -1.6848 H 0 0 0 0 0 0 -2.6989 0.5998 -2.2558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01068233 > -5.43652 > 8.31856e-05 > 1 > ZINC01068233-686 $$$$ ZINC01068285 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.4770 4.7349 -0.8653 C 0 0 0 0 0 0 5.2452 3.2682 -0.5661 C 0 0 0 0 0 0 6.2690 2.3306 -0.7856 C 0 0 0 0 0 0 6.0391 0.9736 -0.5027 C 0 0 0 0 0 0 4.8027 0.5269 -0.0006 C 0 0 0 0 0 0 3.7652 1.4711 0.2233 C 0 0 0 0 0 0 3.9999 2.8398 -0.0681 C 0 0 0 0 0 0 2.5249 0.9857 0.7211 C 0 0 0 0 0 0 2.3950 -0.3988 0.9607 C 0 0 0 0 0 0 3.4824 -1.2524 0.7143 C 0 0 0 0 0 0 4.6507 -0.7878 0.2378 N 0 0 0 0 0 0 3.4134 -2.7090 0.9589 C 0 0 0 0 0 0 2.1920 -3.4103 0.8842 C 0 0 0 0 0 0 2.1797 -4.7915 1.1331 C 0 0 0 0 0 0 3.2819 -5.4939 1.4467 N 0 0 0 0 0 0 4.4510 -4.8322 1.5184 C 0 0 0 0 0 0 4.5638 -3.4544 1.2872 C 0 0 0 0 0 0 1.3498 1.8732 1.0149 C 0 0 0 0 0 0 1.4695 2.9077 1.6671 O 0 0 0 0 0 0 0.2060 1.4222 0.4759 N 0 0 0 0 0 0 -1.1042 1.9716 0.5245 C 0 0 0 0 0 0 -1.5129 2.8922 1.5210 C 0 0 0 0 0 0 -2.8294 3.3900 1.5365 C 0 0 0 0 0 0 -3.7529 2.9696 0.5649 C 0 0 0 0 0 0 -3.3609 2.0477 -0.4219 C 0 0 0 0 0 0 -2.0430 1.5424 -0.4476 C 0 0 0 0 0 0 -1.6543 0.5491 -1.5309 C 0 0 0 0 0 0 -5.0189 3.4468 0.5807 F 0 0 0 0 0 0 5.0986 4.9818 -1.8575 H 0 0 0 0 0 0 4.9654 5.3639 -0.1359 H 0 0 0 0 0 0 6.5389 4.9806 -0.8318 H 0 0 0 0 0 0 7.2292 2.6449 -1.1694 H 0 0 0 0 0 0 6.8213 0.2501 -0.6706 H 0 0 0 0 0 0 3.2351 3.5856 0.0896 H 0 0 0 0 0 0 1.4864 -0.8004 1.3853 H 0 0 0 0 0 0 1.2735 -2.9094 0.6242 H 0 0 0 0 0 0 1.2564 -5.3492 1.0766 H 0 0 0 0 0 0 5.3219 -5.4193 1.7698 H 0 0 0 0 0 0 5.5259 -2.9681 1.3567 H 0 0 0 0 0 0 0.3270 0.6056 -0.0998 H 0 0 0 0 0 0 -0.8367 3.2288 2.2926 H 0 0 0 0 0 0 -3.1344 4.0939 2.2965 H 0 0 0 0 0 0 -4.0859 1.7346 -1.1585 H 0 0 0 0 0 0 -1.3786 -0.4097 -1.0912 H 0 0 0 0 0 0 -2.4787 0.3729 -2.2228 H 0 0 0 0 0 0 -0.8112 0.9255 -2.1114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01068285 > -88.851 > 6.53702e-05 > 1 > ZINC01068285-687 $$$$ ZINC01068326 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.2993 -7.3416 0.8887 C 0 0 0 0 0 0 -1.5069 -6.4700 0.6121 C 0 0 0 0 0 0 -2.8038 -6.9676 0.8260 C 0 0 0 0 0 0 -3.9138 -6.1487 0.5583 C 0 0 0 0 0 0 -3.7590 -4.8363 0.0746 C 0 0 0 0 0 0 -2.4501 -4.3306 -0.1472 C 0 0 0 0 0 0 -1.3319 -5.1595 0.1283 C 0 0 0 0 0 0 -2.3283 -2.9979 -0.6279 C 0 0 0 0 0 0 -3.5076 -2.2567 -0.8538 C 0 0 0 0 0 0 -4.7580 -2.8484 -0.6111 C 0 0 0 0 0 0 -4.8660 -4.1069 -0.1505 N 0 0 0 0 0 0 -6.0293 -2.1301 -0.8430 C 0 0 0 0 0 0 -6.1085 -0.7252 -0.7468 C 0 0 0 0 0 0 -7.3379 -0.0913 -0.9845 C 0 0 0 0 0 0 -8.4603 -0.7568 -1.3069 N 0 0 0 0 0 0 -8.3930 -2.0972 -1.3992 C 0 0 0 0 0 0 -7.2117 -2.8191 -1.1804 C 0 0 0 0 0 0 -1.0084 -2.3438 -0.9190 C 0 0 0 0 0 0 -0.1411 -2.9071 -1.5818 O 0 0 0 0 0 0 -0.8901 -1.1261 -0.3651 N 0 0 0 0 0 0 0.1943 -0.2080 -0.4206 C 0 0 0 0 0 0 0.2224 0.8204 0.5431 C 0 0 0 0 0 0 1.2560 1.7765 0.5428 C 0 0 0 0 0 0 2.2833 1.7284 -0.4319 C 0 0 0 0 0 0 2.2466 0.7043 -1.4042 C 0 0 0 0 0 0 1.2129 -0.2523 -1.4019 C 0 0 0 0 0 0 3.4708 0.6134 -2.6195 Cl 0 0 0 0 0 0 3.3243 2.6314 -0.4929 O 0 0 0 0 0 0 3.3913 3.6571 0.4862 C 0 0 0 0 0 0 0.0639 -7.7851 -0.0388 H 0 0 0 0 0 0 0.5085 -6.7551 1.3275 H 0 0 0 0 0 0 -0.5434 -8.1474 1.5815 H 0 0 0 0 0 0 -2.9535 -7.9733 1.1925 H 0 0 0 0 0 0 -4.9111 -6.5254 0.7227 H 0 0 0 0 0 0 -0.3224 -4.8114 -0.0323 H 0 0 0 0 0 0 -3.4607 -1.2594 -1.2661 H 0 0 0 0 0 0 -5.2486 -0.1330 -0.4786 H 0 0 0 0 0 0 -7.4224 0.9830 -0.9113 H 0 0 0 0 0 0 -9.3086 -2.6086 -1.6574 H 0 0 0 0 0 0 -7.2083 -3.8960 -1.2664 H 0 0 0 0 0 0 -1.6731 -0.8721 0.2154 H 0 0 0 0 0 0 -0.5454 0.8844 1.3007 H 0 0 0 0 0 0 1.2378 2.5406 1.3041 H 0 0 0 0 0 0 1.2244 -1.0073 -2.1734 H 0 0 0 0 0 0 4.2725 4.2715 0.3017 H 0 0 0 0 0 0 2.5192 4.3107 0.4398 H 0 0 0 0 0 0 3.4829 3.2441 1.4916 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01068326 > -76.4627 > 0.000106599 > 1 > ZINC01068326-688 $$$$ ZINC01069115 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -1.9785 2.7441 7.7343 C 0 0 0 0 0 0 -1.1712 3.1498 6.6540 C 0 0 0 0 0 0 -1.7669 3.5904 5.4559 C 0 0 0 0 0 0 -3.1725 3.6212 5.3299 C 0 0 0 0 0 0 -3.9770 3.2221 6.4182 C 0 0 0 0 0 0 -3.3814 2.7816 7.6167 C 0 0 0 0 0 0 -3.8188 4.1129 4.0474 C 0 0 0 0 0 0 -3.0047 3.8535 2.9109 O 0 0 0 0 0 0 -3.4358 4.2697 1.6688 C 0 0 0 0 0 0 -4.6707 4.9347 1.4568 C 0 0 0 0 0 0 -5.0586 5.3377 0.1654 C 0 0 0 0 0 0 -4.2204 5.0827 -0.9329 C 0 0 0 0 0 0 -2.9947 4.4230 -0.7362 C 0 0 0 0 0 0 -2.5939 4.0149 0.5564 C 0 0 0 0 0 0 -1.2516 3.2963 0.7284 C 0 0 1 0 0 0 -1.0767 3.1140 1.7885 H 0 0 0 0 0 0 -1.2786 1.9142 0.0400 C 0 0 0 0 0 0 0.0907 1.2319 0.0519 C 0 0 0 0 0 0 0.1816 0.0107 0.1245 O 0 0 0 0 0 0 1.1744 2.0099 -0.0601 N 0 0 0 0 0 0 1.1450 3.4255 -0.0909 C 0 0 0 0 0 0 -0.0422 4.1195 0.2803 C 0 0 0 0 0 0 -0.0592 5.5376 0.2884 C 0 0 0 0 0 0 1.1087 6.2131 -0.0975 C 0 0 0 0 0 0 2.2532 5.5356 -0.4625 C 0 0 0 0 0 0 2.3112 4.1334 -0.4661 C 0 0 0 0 0 0 3.2275 6.4256 -0.7796 O 0 0 0 0 0 0 2.6579 7.6974 -0.6018 C 0 0 0 0 0 0 1.3290 7.5497 -0.1722 O 0 0 0 0 0 0 -1.5215 2.4056 8.6530 H 0 0 0 0 0 0 -0.0949 3.1237 6.7433 H 0 0 0 0 0 0 -1.1427 3.9035 4.6311 H 0 0 0 0 0 0 -5.0538 3.2501 6.3360 H 0 0 0 0 0 0 -4.0009 2.4725 8.4462 H 0 0 0 0 0 0 -3.9923 5.1851 4.1507 H 0 0 0 0 0 0 -4.7852 3.6206 3.9278 H 0 0 0 0 0 0 -5.3453 5.1503 2.2706 H 0 0 0 0 0 0 -6.0015 5.8439 0.0184 H 0 0 0 0 0 0 -4.5157 5.3930 -1.9250 H 0 0 0 0 0 0 -2.3521 4.2360 -1.5844 H 0 0 0 0 0 0 -1.5697 2.0123 -1.0053 H 0 0 0 0 0 0 -2.0184 1.2684 0.5139 H 0 0 0 0 0 0 2.0647 1.5418 -0.1289 H 0 0 0 0 0 0 -0.9353 6.0949 0.5861 H 0 0 0 0 0 0 3.2220 3.6267 -0.7481 H 0 0 0 0 0 0 2.6785 8.2434 -1.5458 H 0 0 0 0 0 0 3.2249 8.2514 0.1474 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01069115 > 15_S_14_22_17_16 > 24.4373 > 0.000111884 > 1 > 15_S_14_22_17_16 > 15_S_14_22_17_16 > ZINC01069115-689 $$$$ ZINC01069120 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.7210 0.9483 -0.1110 C 0 0 0 0 0 0 -0.9857 1.5352 1.1564 O 0 0 0 0 0 0 -0.8552 2.9020 1.1737 C 0 0 0 0 0 0 0.3347 3.5034 1.6570 C 0 0 0 0 0 0 0.4392 4.9106 1.6884 C 0 0 0 0 0 0 -0.6304 5.7201 1.2632 C 0 0 0 0 0 0 -0.5002 7.1242 1.3008 C 0 0 0 0 0 0 -1.5659 7.9444 0.8867 C 0 0 0 0 0 0 -2.7642 7.3626 0.4347 C 0 0 0 0 0 0 -2.8974 5.9612 0.3937 C 0 0 0 0 0 0 -1.8325 5.1250 0.8041 C 0 0 0 0 0 0 -1.9430 3.7128 0.7677 C 0 0 0 0 0 0 -3.5678 2.8788 0.2030 Br 0 0 0 0 0 0 1.4974 2.6763 2.1209 C 0 0 0 0 0 0 1.9963 1.8220 1.3919 O 0 0 0 0 0 0 1.9198 2.9832 3.3601 N 0 0 0 0 0 0 2.9875 2.4316 4.1209 C 0 0 0 0 0 0 3.3766 3.1324 5.2835 C 0 0 0 0 0 0 4.4189 2.6488 6.0982 C 0 0 0 0 0 0 5.0839 1.4536 5.7660 C 0 0 0 0 0 0 4.6930 0.7445 4.6121 C 0 0 0 0 0 0 3.6512 1.2230 3.7936 C 0 0 0 0 0 0 5.4109 -0.4903 4.3193 C 0 0 0 0 0 0 6.3992 -0.9183 5.1232 C 0 0 0 0 0 0 6.7992 -0.1601 6.3324 C 0 0 0 0 0 0 7.7013 -0.5432 7.0724 O 0 0 0 0 0 0 6.1019 0.9982 6.5783 O 0 0 0 0 0 0 -0.6867 -0.1361 -0.0079 H 0 0 0 0 0 0 0.2374 1.2739 -0.5172 H 0 0 0 0 0 0 -1.4976 1.1886 -0.8367 H 0 0 0 0 0 0 1.3553 5.3734 2.0279 H 0 0 0 0 0 0 0.4157 7.5815 1.6465 H 0 0 0 0 0 0 -1.4646 9.0200 0.9157 H 0 0 0 0 0 0 -3.5839 7.9910 0.1166 H 0 0 0 0 0 0 -3.8282 5.5439 0.0395 H 0 0 0 0 0 0 1.4005 3.7252 3.7998 H 0 0 0 0 0 0 2.8835 4.0521 5.5629 H 0 0 0 0 0 0 4.7113 3.1951 6.9832 H 0 0 0 0 0 0 3.3749 0.6424 2.9267 H 0 0 0 0 0 0 5.1302 -1.0523 3.4406 H 0 0 0 0 0 0 6.9316 -1.8323 4.9069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M END > ZINC01069120 > 30.3953 > 6.60679e-05 > 1 > ZINC01069120-690 $$$$ ZINC01069602 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.6215 1.6370 -1.0961 C 0 0 0 0 0 0 0.7202 1.4850 -0.3990 C 0 0 0 0 0 0 1.3159 0.2068 -0.3466 C 0 0 0 0 0 0 2.5539 0.0205 0.2954 C 0 0 0 0 0 0 3.2052 1.1135 0.8935 C 0 0 0 0 0 0 2.6196 2.3920 0.8437 C 0 0 0 0 0 0 1.3818 2.5929 0.1929 C 0 0 0 0 0 0 0.7921 4.0010 0.1582 C 0 0 0 0 0 0 0.6778 4.5404 -1.1911 N 0 0 0 0 0 0 1.6469 4.6934 -2.1701 C 0 0 0 0 0 0 1.0088 5.2693 -3.2304 C 0 0 0 0 0 0 -0.3535 5.4347 -2.8408 C 0 0 0 0 0 0 -0.5269 5.0056 -1.6011 N 0 0 0 0 0 0 -1.5443 5.9544 -3.5927 C 0 0 0 0 0 0 1.6304 5.5592 -4.4712 N 0 0 0 0 0 0 1.3741 6.5584 -5.3259 C 0 0 0 0 0 0 0.5027 7.4066 -5.1535 O 0 0 0 0 0 0 2.2868 6.5242 -6.5165 C 0 0 0 0 0 0 2.1453 7.2877 -7.7115 C 0 0 0 0 0 0 3.1855 6.9646 -8.5308 C 0 0 0 0 0 0 3.5726 7.3532 -9.7586 N 0 0 0 0 0 0 4.6739 6.7997 -10.2463 C 0 0 0 0 0 0 5.4512 5.8375 -9.5589 C 0 0 0 0 0 0 5.0477 5.4436 -8.3029 C 0 0 0 0 0 0 3.9186 6.0080 -7.7959 N 0 0 0 0 0 0 3.3588 5.7446 -6.5699 N 0 0 0 0 0 0 0.9137 8.4043 -8.0934 Cl 0 0 0 0 0 0 3.0723 4.2808 -1.9944 C 0 0 0 0 0 0 -1.3090 2.2399 -0.5029 H 0 0 0 0 0 0 -0.4930 2.1182 -2.0659 H 0 0 0 0 0 0 -1.0949 0.6693 -1.2623 H 0 0 0 0 0 0 0.8225 -0.6421 -0.7977 H 0 0 0 0 0 0 3.0000 -0.9627 0.3333 H 0 0 0 0 0 0 4.1525 0.9707 1.3929 H 0 0 0 0 0 0 3.1310 3.2220 1.3093 H 0 0 0 0 0 0 -0.1900 3.9910 0.6329 H 0 0 0 0 0 0 1.4049 4.6879 0.7420 H 0 0 0 0 0 0 -1.5858 7.0426 -3.5498 H 0 0 0 0 0 0 -1.5080 5.6606 -4.6411 H 0 0 0 0 0 0 -2.4766 5.5719 -3.1774 H 0 0 0 0 0 0 2.4481 5.0284 -4.7374 H 0 0 0 0 0 0 4.9725 7.1257 -11.2386 H 0 0 0 0 0 0 6.3453 5.4204 -10.0136 H 0 0 0 0 0 0 5.5636 4.7154 -7.6865 H 0 0 0 0 0 0 3.1680 3.1964 -2.0532 H 0 0 0 0 0 0 3.7079 4.7184 -2.7634 H 0 0 0 0 0 0 3.4547 4.6044 -1.0268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01069602 > 2.24869 > 0.000120719 > 1 > ZINC01069602-691 $$$$ ZINC01069897 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -4.9815 6.8583 -0.9023 C 0 0 0 0 0 0 -3.7663 6.9112 -0.0188 C 0 0 0 0 0 0 -3.7487 7.4915 1.2326 C 0 0 0 0 0 0 -2.1712 7.3886 1.9810 S 0 0 0 0 0 0 -1.5439 6.5486 0.6010 C 0 0 0 0 0 0 -2.4853 6.3711 -0.3752 C 0 0 0 0 0 0 -2.0756 5.6840 -1.6420 C 0 0 0 0 0 0 -2.7863 5.6073 -2.6426 O 0 0 0 0 0 0 -0.8283 5.1899 -1.6189 N 0 0 0 0 0 0 -0.0112 4.9834 -0.4139 C 0 0 1 0 0 0 -0.2320 6.1044 0.5042 N 0 0 0 0 0 0 -0.2844 3.6457 0.2378 C 0 0 0 0 0 0 -1.4721 3.1903 0.8422 C 0 0 0 0 0 0 -1.4886 1.8879 1.3878 C 0 0 0 0 0 0 -0.3373 1.0673 1.3249 C 0 0 0 0 0 0 0.8477 1.5356 0.7155 C 0 0 0 0 0 0 0.8447 2.8374 0.1757 C 0 0 0 0 0 0 1.8888 3.5193 -0.4768 N 0 0 0 0 0 0 1.4649 4.7601 -0.8155 C 0 0 0 0 0 0 2.1271 5.6461 -1.3559 O 0 0 0 0 0 0 3.1846 2.8723 -0.7364 C 0 0 0 0 0 0 4.1105 3.5394 -1.7440 C 0 0 0 0 0 0 5.2892 4.1871 -1.3150 C 0 0 0 0 0 0 6.1393 4.8026 -2.2549 C 0 0 0 0 0 0 5.8151 4.7725 -3.6254 C 0 0 0 0 0 0 4.6396 4.1268 -4.0560 C 0 0 0 0 0 0 3.7893 3.5116 -3.1183 C 0 0 0 0 0 0 2.6587 2.8932 -3.5368 F 0 0 0 0 0 0 -4.8745 8.1599 1.9520 C 0 0 0 0 0 0 -5.2043 5.8341 -1.2022 H 0 0 0 0 0 0 -5.8718 7.2525 -0.4140 H 0 0 0 0 0 0 -4.8263 7.4368 -1.8134 H 0 0 0 0 0 0 -0.4640 4.8192 -2.4817 H 0 0 0 0 0 0 0.4130 6.1846 1.2771 H 0 0 0 0 0 0 -2.3480 3.8207 0.8911 H 0 0 0 0 0 0 -2.3884 1.5160 1.8570 H 0 0 0 0 0 0 -0.3664 0.0728 1.7467 H 0 0 0 0 0 0 1.7223 0.9030 0.6716 H 0 0 0 0 0 0 3.7055 2.7653 0.2151 H 0 0 0 0 0 0 3.0007 1.8602 -1.0983 H 0 0 0 0 0 0 5.5426 4.2232 -0.2656 H 0 0 0 0 0 0 7.0378 5.3037 -1.9239 H 0 0 0 0 0 0 6.4639 5.2487 -4.3460 H 0 0 0 0 0 0 4.3835 4.1049 -5.1046 H 0 0 0 0 0 0 -4.5515 8.5484 2.9182 H 0 0 0 0 0 0 -5.2634 8.9961 1.3708 H 0 0 0 0 0 0 -5.6909 7.4599 2.1302 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01069897 > 10_R_11_9_19_12 > 12.502 > 0.000140497 > 1 > 10_R_11_9_19_12 > 10_R_11_9_19_12 > ZINC01069897-692 $$$$ ZINC01069899 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 1.3714 3.3510 0.5749 C 0 0 0 0 0 0 1.3258 1.9619 0.0019 C 0 0 0 0 0 0 2.4103 1.3283 -0.5687 C 0 0 0 0 0 0 2.0123 -0.2826 -1.1220 S 0 0 0 0 0 0 0.3748 -0.0878 -0.5893 C 0 0 0 0 0 0 0.1543 1.1331 -0.0133 C 0 0 0 0 0 0 -1.2135 1.4303 0.5209 C 0 0 0 0 0 0 -1.4880 2.4205 1.1966 O 0 0 0 0 0 0 -2.1272 0.4887 0.2407 N 0 0 0 0 0 0 -1.9818 -0.5733 -0.7666 C 0 0 2 0 0 0 -0.6017 -1.0641 -0.7361 N 0 0 0 0 0 0 -2.3934 -0.1163 -2.1490 C 0 0 0 0 0 0 -1.8323 0.9051 -2.9397 C 0 0 0 0 0 0 -2.3934 1.1513 -4.2121 C 0 0 0 0 0 0 -3.4916 0.3873 -4.6738 C 0 0 0 0 0 0 -4.0453 -0.6345 -3.8713 C 0 0 0 0 0 0 -3.4715 -0.8660 -2.6052 C 0 0 0 0 0 0 -3.8451 -1.8118 -1.6326 N 0 0 0 0 0 0 -3.0557 -1.6626 -0.5425 C 0 0 0 0 0 0 -3.1656 -2.2484 0.5349 O 0 0 0 0 0 0 -4.9340 -2.7714 -1.8727 C 0 0 0 0 0 0 -5.0566 -3.9437 -0.9095 C 0 0 0 0 0 0 -6.1060 -3.9896 0.0336 C 0 0 0 0 0 0 -6.2093 -5.0771 0.9233 C 0 0 0 0 0 0 -5.2657 -6.1218 0.8732 C 0 0 0 0 0 0 -4.2178 -6.0783 -0.0672 C 0 0 0 0 0 0 -4.1130 -4.9925 -0.9565 C 0 0 0 0 0 0 -3.1036 -4.9553 -1.8594 F 0 0 0 0 0 0 3.7983 1.8541 -0.7377 C 0 0 0 0 0 0 1.1900 3.3351 1.6500 H 0 0 0 0 0 0 2.3318 3.8391 0.4139 H 0 0 0 0 0 0 0.6071 3.9859 0.1261 H 0 0 0 0 0 0 -3.0278 0.5732 0.6824 H 0 0 0 0 0 0 -0.4206 -1.9144 -1.2516 H 0 0 0 0 0 0 -0.9910 1.4833 -2.5864 H 0 0 0 0 0 0 -1.9789 1.9288 -4.8380 H 0 0 0 0 0 0 -3.9093 0.5880 -5.6500 H 0 0 0 0 0 0 -4.8847 -1.2125 -4.2300 H 0 0 0 0 0 0 -5.8742 -2.2200 -1.8883 H 0 0 0 0 0 0 -4.8110 -3.1913 -2.8716 H 0 0 0 0 0 0 -6.8295 -3.1893 0.0862 H 0 0 0 0 0 0 -7.0095 -5.1072 1.6491 H 0 0 0 0 0 0 -5.3414 -6.9533 1.5585 H 0 0 0 0 0 0 -3.4889 -6.8738 -0.1070 H 0 0 0 0 0 0 4.4489 1.1117 -1.2007 H 0 0 0 0 0 0 3.8025 2.7418 -1.3703 H 0 0 0 0 0 0 4.2317 2.1206 0.2265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01069899 > 10_S_11_9_19_12 > 12.5087 > 0.000128556 > 1 > 10_S_11_9_19_12 > 10_S_11_9_19_12 > ZINC01069899-693 $$$$ ZINC01070104 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -8.9415 -4.8474 0.3689 C 0 0 0 0 0 0 -7.4517 -5.1181 0.4066 C 0 0 0 0 0 0 -6.5515 -4.2089 -0.1813 C 0 0 0 0 0 0 -5.1665 -4.4628 -0.1434 C 0 0 0 0 0 0 -4.6505 -5.6249 0.4769 C 0 0 0 0 0 0 -5.5693 -6.5264 1.0632 C 0 0 0 0 0 0 -6.9561 -6.2795 1.0298 C 0 0 0 0 0 0 -3.1960 -5.8982 0.5018 C 0 0 0 0 0 0 -2.6918 -7.2204 0.4328 C 0 0 0 0 0 0 -1.3290 -7.4124 0.4647 C 0 0 0 0 0 0 -0.5247 -6.3143 0.5654 N 0 0 0 0 0 0 -1.0801 -5.0132 0.6337 C 0 0 0 0 0 0 -2.4114 -4.8299 0.5876 N 0 0 0 0 0 0 0.0071 -4.1751 0.7127 C 0 0 0 0 0 0 1.1422 -5.0194 0.7145 C 0 0 0 0 0 0 0.8505 -6.2941 0.6060 N 0 0 0 0 0 0 -0.0812 -2.7058 0.8382 C 0 0 0 0 0 0 -0.8848 -2.1566 1.5841 O 0 0 0 0 0 0 0.8005 -2.0560 0.0626 N 0 0 0 0 0 0 1.0135 -0.6556 -0.0634 C 0 0 0 0 0 0 0.1123 0.3368 0.3886 C 0 0 0 0 0 0 0.4422 1.6880 0.1869 C 0 0 0 0 0 0 1.6497 2.0013 -0.4572 C 0 0 0 0 0 0 2.5098 1.0656 -0.9000 N 0 0 0 0 0 0 2.1908 -0.2265 -0.7047 C 0 0 0 0 0 0 -0.7018 -8.7945 0.3866 C 0 0 0 0 0 0 0.0625 -8.9237 -0.6981 F 0 0 0 0 0 0 0.0056 -9.0742 1.4814 F 0 0 0 0 0 0 -9.3780 -5.2694 -0.5366 H 0 0 0 0 0 0 -9.4409 -5.2906 1.2310 H 0 0 0 0 0 0 -9.1420 -3.7756 0.3800 H 0 0 0 0 0 0 -6.9150 -3.3115 -0.6610 H 0 0 0 0 0 0 -4.4866 -3.7539 -0.5943 H 0 0 0 0 0 0 -5.2098 -7.4141 1.5607 H 0 0 0 0 0 0 -7.6355 -6.9830 1.4893 H 0 0 0 0 0 0 -3.3682 -8.0627 0.3404 H 0 0 0 0 0 0 2.1777 -4.7192 0.7982 H 0 0 0 0 0 0 1.4086 -2.6393 -0.4881 H 0 0 0 0 0 0 -0.8241 0.1016 0.8696 H 0 0 0 0 0 0 -0.2222 2.4712 0.5199 H 0 0 0 0 0 0 1.9298 3.0306 -0.6264 H 0 0 0 0 0 0 2.9061 -0.9465 -1.0750 H 0 0 0 0 0 0 -1.4683 -9.5639 0.3138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 43 1 0 0 0 M END > ZINC01070104 > -48.8006 > 0.000109676 > 1 > ZINC01070104-694 $$$$ ZINC01070382 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.6992 5.5804 0.2788 C 0 0 0 0 0 0 -3.5022 5.7690 1.0220 O 0 0 0 0 0 0 -2.3992 5.1757 0.4591 C 0 0 0 0 0 0 -1.4944 5.9367 -0.3246 C 0 0 0 0 0 0 -0.3527 5.3116 -0.8703 C 0 0 0 0 0 0 -0.0955 3.9491 -0.6312 C 0 0 0 0 0 0 1.0506 3.3469 -1.1912 C 0 0 0 0 0 0 1.3232 1.9872 -0.9525 C 0 0 0 0 0 0 0.4506 1.2269 -0.1528 C 0 0 0 0 0 0 -0.6957 1.8239 0.4066 C 0 0 0 0 0 0 -0.9830 3.1893 0.1718 C 0 0 0 0 0 0 -2.1319 3.8101 0.7217 C 0 0 0 0 0 0 -3.3211 2.8277 1.8510 Br 0 0 0 0 0 0 -1.7300 7.3921 -0.6053 C 0 0 0 0 0 0 -2.7950 7.7816 -1.0795 O 0 0 0 0 0 0 -0.6881 8.1794 -0.2866 N 0 0 0 0 0 0 -0.5418 9.5860 -0.4269 C 0 0 0 0 0 0 0.4812 10.2077 0.3191 C 0 0 0 0 0 0 0.7007 11.5957 0.2196 C 0 0 0 0 0 0 -0.0963 12.3907 -0.6377 C 0 0 0 0 0 0 -1.1125 11.7636 -1.3923 C 0 0 0 0 0 0 -1.3339 10.3761 -1.2932 C 0 0 0 0 0 0 0.1069 13.8636 -0.7674 C 0 0 0 0 0 0 -0.5620 14.5804 -1.5136 O 0 0 0 0 0 0 1.0982 14.3296 0.0141 O 0 0 0 0 0 0 1.4004 15.7137 -0.0042 C 0 0 0 0 0 0 -4.5711 5.8412 -0.7725 H 0 0 0 0 0 0 -5.0484 4.5496 0.3338 H 0 0 0 0 0 0 -5.4826 6.2191 0.6861 H 0 0 0 0 0 0 0.3248 5.8813 -1.4911 H 0 0 0 0 0 0 1.7273 3.9222 -1.8066 H 0 0 0 0 0 0 2.2013 1.5272 -1.3826 H 0 0 0 0 0 0 0.6584 0.1825 0.0319 H 0 0 0 0 0 0 -1.3479 1.2145 1.0140 H 0 0 0 0 0 0 0.0662 7.7004 0.1765 H 0 0 0 0 0 0 1.1055 9.6282 0.9835 H 0 0 0 0 0 0 1.4883 12.0405 0.8106 H 0 0 0 0 0 0 -1.7328 12.3483 -2.0576 H 0 0 0 0 0 0 -2.1159 9.9422 -1.8986 H 0 0 0 0 0 0 1.6986 16.0330 -1.0036 H 0 0 0 0 0 0 0.5371 16.3038 0.3064 H 0 0 0 0 0 0 2.2216 15.9243 0.6806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01070382 > 28.7902 > 7.80868e-05 > 1 > ZINC01070382-695 $$$$ ZINC01071171 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.2489 -4.2567 -0.2442 C 0 0 0 0 0 0 0.1828 -2.7445 -0.1902 C 0 0 0 0 0 0 1.3164 -1.9739 -0.5126 C 0 0 0 0 0 0 1.2539 -0.5680 -0.4545 C 0 0 0 0 0 0 0.0650 0.0985 -0.0748 C 0 0 0 0 0 0 -1.0620 -0.6918 0.2511 C 0 0 0 0 0 0 -1.0075 -2.0986 0.1957 C 0 0 0 0 0 0 -0.0037 1.5765 -0.0299 C 0 0 0 0 0 0 -1.1965 2.2704 -0.3504 C 0 0 0 0 0 0 -1.2004 3.6455 -0.2855 C 0 0 0 0 0 0 -0.0502 4.2777 0.0889 N 0 0 0 0 0 0 1.1165 3.5368 0.3998 C 0 0 0 0 0 0 1.1178 2.1938 0.3235 N 0 0 0 0 0 0 2.0588 4.4883 0.7142 C 0 0 0 0 0 0 1.3983 5.7337 0.5954 C 0 0 0 0 0 0 0.1479 5.6337 0.2093 N 0 0 0 0 0 0 3.4436 4.1900 1.1424 C 0 0 0 0 0 0 3.7410 3.2335 1.8512 O 0 0 0 0 0 0 4.3569 5.0470 0.6789 N 0 0 0 0 0 0 5.7777 4.9519 0.9674 C 0 0 0 0 0 0 6.5465 6.0723 0.3409 C 0 0 0 0 0 0 7.8739 6.3998 0.3276 C 0 0 0 0 0 0 7.9897 7.5888 -0.4452 C 0 0 0 0 0 0 6.7230 7.9018 -0.8484 C 0 0 0 0 0 0 5.8306 6.9883 -0.3781 O 0 0 0 0 0 0 -2.4326 4.4700 -0.6195 C 0 0 0 0 0 0 -2.8457 5.1815 0.4294 F 0 0 0 0 0 0 -2.2169 5.2729 -1.6617 F 0 0 0 0 0 0 0.5818 -4.6523 0.7156 H 0 0 0 0 0 0 -0.7285 -4.6827 -0.4719 H 0 0 0 0 0 0 0.9474 -4.5881 -1.0132 H 0 0 0 0 0 0 2.2405 -2.4537 -0.8013 H 0 0 0 0 0 0 2.1327 0.0110 -0.7006 H 0 0 0 0 0 0 -1.9794 -0.2177 0.5646 H 0 0 0 0 0 0 -1.8813 -2.6781 0.4570 H 0 0 0 0 0 0 -2.0836 1.7275 -0.6561 H 0 0 0 0 0 0 1.8165 6.7117 0.7901 H 0 0 0 0 0 0 4.0829 5.7990 0.0672 H 0 0 0 0 0 0 5.9282 4.9600 2.0481 H 0 0 0 0 0 0 6.1548 3.9952 0.6028 H 0 0 0 0 0 0 8.6653 5.8492 0.8155 H 0 0 0 0 0 0 8.8864 8.1452 -0.6773 H 0 0 0 0 0 0 6.2999 8.6986 -1.4438 H 0 0 0 0 0 0 -3.2648 3.8259 -0.8977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 44 1 0 0 0 M END > ZINC01071171 > -25.783 > 0.000134093 > 1 > ZINC01071171-696 $$$$ ZINC01072327 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.0463 2.3680 1.6078 C 0 0 0 0 0 0 0.1804 1.6878 1.7076 C 0 0 0 0 0 0 1.3547 2.2678 1.1900 C 0 0 0 0 0 0 1.3196 3.5401 0.5656 C 0 0 0 0 0 0 0.0728 4.2151 0.4662 C 0 0 0 0 0 0 -1.0996 3.6288 0.9866 C 0 0 0 0 0 0 -0.0040 5.4774 -0.1540 C 0 0 0 0 0 0 1.1552 6.0783 -0.6729 C 0 0 0 0 0 0 2.3943 5.4211 -0.5747 C 0 0 0 0 0 0 2.4911 4.1459 0.0339 C 0 0 0 0 0 0 3.7430 3.4819 0.1803 N 0 0 0 0 0 0 4.8347 3.5619 -0.5982 C 0 0 0 0 0 0 4.9198 4.2508 -1.6114 O 0 0 0 0 0 0 6.0374 2.7090 -0.1745 C 0 0 1 0 0 0 5.8214 2.2190 0.7756 H 0 0 0 0 0 0 6.3689 1.6620 -1.2466 C 0 0 0 0 0 0 7.6649 2.1595 -1.8595 C 0 0 0 0 0 0 8.1861 1.5657 -2.8017 O 0 0 0 0 0 0 8.1362 3.2500 -1.2227 N 0 0 0 0 0 0 7.3243 3.5471 -0.0455 C 0 0 0 0 0 0 9.3170 4.0024 -1.5380 C 0 0 0 0 0 0 9.8629 4.0311 -2.8467 C 0 0 0 0 0 0 11.0147 4.7897 -3.1320 C 0 0 0 0 0 0 11.6375 5.5376 -2.1166 C 0 0 0 0 0 0 11.1034 5.5287 -0.8162 C 0 0 0 0 0 0 9.9516 4.7710 -0.5305 C 0 0 0 0 0 0 11.8591 6.4472 0.4327 Cl 0 0 0 0 0 0 -1.9475 1.9220 2.0035 H 0 0 0 0 0 0 0.2192 0.7163 2.1791 H 0 0 0 0 0 0 2.2721 1.7080 1.2759 H 0 0 0 0 0 0 -2.0466 4.1435 0.9105 H 0 0 0 0 0 0 -0.9509 5.9918 -0.2332 H 0 0 0 0 0 0 1.0972 7.0485 -1.1445 H 0 0 0 0 0 0 3.2671 5.9206 -0.9689 H 0 0 0 0 0 0 3.7834 2.8127 0.9301 H 0 0 0 0 0 0 6.5331 0.6778 -0.8088 H 0 0 0 0 0 0 5.6051 1.5666 -2.0205 H 0 0 0 0 0 0 7.1198 4.6182 0.0155 H 0 0 0 0 0 0 7.8694 3.2608 0.8546 H 0 0 0 0 0 0 9.4037 3.4834 -3.6572 H 0 0 0 0 0 0 11.4175 4.7989 -4.1345 H 0 0 0 0 0 0 12.5207 6.1202 -2.3339 H 0 0 0 0 0 0 9.5752 4.7894 0.4804 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 M END > ZINC01072327 > 14_S_12_20_16_15 > 17.7067 > 0.000129846 > 1 > 14_S_12_20_16_15 > 14_S_12_20_16_15 > ZINC01072327-697 $$$$ ZINC01072328 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.7747 5.5920 -1.2446 C 0 0 0 0 0 0 -1.9834 4.9158 -1.4880 C 0 0 0 0 0 0 -2.1088 3.5517 -1.1607 C 0 0 0 0 0 0 -1.0244 2.8421 -0.5862 C 0 0 0 0 0 0 0.1902 3.5380 -0.3403 C 0 0 0 0 0 0 0.3094 4.9041 -0.6703 C 0 0 0 0 0 0 1.2877 2.8694 0.2363 C 0 0 0 0 0 0 1.1879 1.5073 0.5660 C 0 0 0 0 0 0 -0.0076 0.8086 0.3217 C 0 0 0 0 0 0 -1.1268 1.4653 -0.2457 C 0 0 0 0 0 0 -2.3327 0.7659 -0.5392 N 0 0 0 0 0 0 -2.8547 -0.3077 0.0766 C 0 0 0 0 0 0 -2.3474 -0.8737 1.0412 O 0 0 0 0 0 0 -4.1866 -0.8301 -0.4774 C 0 0 2 0 0 0 -4.4587 -0.2641 -1.3691 H 0 0 0 0 0 0 -5.2964 -0.7221 0.5772 C 0 0 0 0 0 0 -5.5587 -2.1601 0.9849 C 0 0 0 0 0 0 -6.3722 -2.4274 1.8674 O 0 0 0 0 0 0 -4.8405 -3.0306 0.2479 N 0 0 0 0 0 0 -4.1232 -2.3323 -0.8156 C 0 0 0 0 0 0 -4.8136 -4.4606 0.3675 C 0 0 0 0 0 0 -5.1202 -5.1190 1.5856 C 0 0 0 0 0 0 -5.0720 -6.5235 1.6793 C 0 0 0 0 0 0 -4.7105 -7.2942 0.5596 C 0 0 0 0 0 0 -4.3931 -6.6570 -0.6527 C 0 0 0 0 0 0 -4.4407 -5.2530 -0.7468 C 0 0 0 0 0 0 -3.9444 -7.5955 -2.0284 Cl 0 0 0 0 0 0 -0.6793 6.6390 -1.4941 H 0 0 0 0 0 0 -2.8179 5.4467 -1.9231 H 0 0 0 0 0 0 -3.0562 3.0738 -1.3519 H 0 0 0 0 0 0 1.2336 5.4315 -0.4829 H 0 0 0 0 0 0 2.2115 3.3965 0.4266 H 0 0 0 0 0 0 2.0311 0.9932 1.0040 H 0 0 0 0 0 0 -0.0425 -0.2416 0.5717 H 0 0 0 0 0 0 -2.8979 1.1789 -1.2615 H 0 0 0 0 0 0 -5.0166 -0.1333 1.4527 H 0 0 0 0 0 0 -6.2074 -0.2955 0.1584 H 0 0 0 0 0 0 -4.6131 -2.5224 -1.7712 H 0 0 0 0 0 0 -3.0974 -2.7003 -0.8881 H 0 0 0 0 0 0 -5.3860 -4.5613 2.4722 H 0 0 0 0 0 0 -5.3099 -7.0082 2.6150 H 0 0 0 0 0 0 -4.6726 -8.3713 0.6300 H 0 0 0 0 0 0 -4.1923 -4.8036 -1.6956 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 M END > ZINC01072328 > 14_R_12_20_16_15 > 17.7067 > 0.000118362 > 1 > 14_R_12_20_16_15 > 14_R_12_20_16_15 > ZINC01072328-698 $$$$ ZINC01073396 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 0.5025 -6.8942 -0.9837 C 0 0 0 0 0 0 1.5947 -6.2394 -0.3892 C 0 0 0 0 0 0 1.5710 -4.8368 -0.1709 C 0 0 0 0 0 0 2.6540 -4.1322 0.4257 C 0 0 0 0 0 0 2.5426 -2.7348 0.5856 C 0 0 0 0 0 0 1.3807 -2.0718 0.1607 C 0 0 0 0 0 0 0.3648 -2.7463 -0.4007 N 0 0 0 0 0 0 0.4290 -4.0860 -0.5704 C 0 0 0 0 0 0 -0.6634 -4.7654 -1.1675 C 0 0 0 0 0 0 -0.6264 -6.1560 -1.3705 C 0 0 0 0 0 0 -2.0816 -3.9077 -1.6699 Cl 0 0 0 0 0 0 1.1868 -0.6101 0.3007 C 0 0 0 0 0 0 -0.1005 -0.0374 0.4152 C 0 0 0 0 0 0 -0.2401 1.3562 0.5570 C 0 0 0 0 0 0 0.9188 2.1464 0.5775 C 0 0 0 0 0 0 2.1559 1.6295 0.4693 N 0 0 0 0 0 0 2.2735 0.2920 0.3323 C 0 0 0 0 0 0 3.9076 -4.8010 0.9138 C 0 0 0 0 0 0 3.8915 -5.8349 1.5770 O 0 0 0 0 0 0 5.0341 -4.1812 0.5551 N 0 0 0 0 0 0 6.3671 -4.6310 0.9151 C 0 0 0 0 0 0 7.4332 -3.7954 0.2322 C 0 0 0 0 0 0 7.4124 -3.6319 -1.1791 C 0 0 0 0 0 0 8.3937 -2.8503 -1.8309 C 0 0 0 0 0 0 9.3824 -2.2475 -1.0381 C 0 0 0 0 0 0 9.4081 -2.4062 0.3318 C 0 0 0 0 0 0 8.4466 -3.1772 1.0039 C 0 0 0 0 0 0 10.4602 -1.7234 0.8490 O 0 0 0 0 0 0 11.1044 -1.1238 -0.2461 C 0 0 0 0 0 0 10.4177 -1.4604 -1.4245 O 0 0 0 0 0 0 0.5294 -7.9645 -1.1395 H 0 0 0 0 0 0 2.4424 -6.8446 -0.1030 H 0 0 0 0 0 0 3.3335 -2.1852 1.0763 H 0 0 0 0 0 0 -1.4709 -6.6520 -1.8261 H 0 0 0 0 0 0 -0.9819 -0.6623 0.3988 H 0 0 0 0 0 0 -1.2168 1.8081 0.6455 H 0 0 0 0 0 0 0.8513 3.2191 0.6841 H 0 0 0 0 0 0 3.2875 -0.0673 0.2395 H 0 0 0 0 0 0 4.9494 -3.3450 -0.0006 H 0 0 0 0 0 0 6.4821 -4.5875 1.9997 H 0 0 0 0 0 0 6.4975 -5.6753 0.6247 H 0 0 0 0 0 0 6.6450 -4.1127 -1.7688 H 0 0 0 0 0 0 8.3892 -2.7200 -2.9030 H 0 0 0 0 0 0 8.4885 -3.2850 2.0779 H 0 0 0 0 0 0 12.1328 -1.4822 -0.3068 H 0 0 0 0 0 0 11.1071 -0.0403 -0.1210 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01073396 > -29.6942 > 7.50782e-05 > 1 > ZINC01073396-699 $$$$ ZINC01073541 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 7.0041 0.0689 -0.0183 C 0 0 0 0 0 0 7.0287 1.5759 -0.2683 C 0 0 0 0 0 0 8.2803 2.2157 -0.4008 C 0 0 0 0 0 0 8.3458 3.5969 -0.6283 C 0 0 0 0 0 0 7.1678 4.3523 -0.7266 C 0 0 0 0 0 0 5.8994 3.7325 -0.5984 C 0 0 0 0 0 0 5.8265 2.3296 -0.3594 C 0 0 0 0 0 0 4.6430 1.7021 -0.2051 N 0 0 0 0 0 0 3.4830 2.3794 -0.2817 C 0 0 0 0 0 0 3.4701 3.7634 -0.5198 C 0 0 0 0 0 0 4.6809 4.4638 -0.6840 C 0 0 0 0 0 0 4.6120 5.9408 -0.9534 C 0 0 0 0 0 0 5.2906 6.4641 -1.8346 O 0 0 0 0 0 0 3.7653 6.5820 -0.1312 N 0 0 0 0 0 0 3.4094 7.9558 -0.0562 C 0 0 0 0 0 0 3.8961 8.9628 -0.9175 C 0 0 0 0 0 0 3.4601 10.2862 -0.7345 C 0 0 0 0 0 0 2.5931 10.6488 0.2288 N 0 0 0 0 0 0 2.1262 9.6918 1.0501 C 0 0 0 0 0 0 2.5008 8.3397 0.9492 C 0 0 0 0 0 0 2.2351 1.5867 -0.1069 C 0 0 0 0 0 0 2.2421 0.1835 0.0504 C 0 0 0 0 0 0 1.0279 -0.5011 0.2071 C 0 0 0 0 0 0 -0.1640 0.2390 0.2025 C 0 0 0 0 0 0 -0.0852 1.6305 0.0410 C 0 0 0 0 0 0 1.0776 2.2902 -0.1075 N 0 0 0 0 0 0 9.7585 1.3280 -0.2783 Cl 0 0 0 0 0 0 7.6174 -0.4469 -0.7572 H 0 0 0 0 0 0 7.4062 -0.1497 0.9709 H 0 0 0 0 0 0 6.0086 -0.3695 -0.0749 H 0 0 0 0 0 0 9.3096 4.0768 -0.7295 H 0 0 0 0 0 0 7.2721 5.4120 -0.9044 H 0 0 0 0 0 0 2.5145 4.2616 -0.6126 H 0 0 0 0 0 0 3.3183 5.9691 0.5311 H 0 0 0 0 0 0 4.5922 8.7559 -1.7165 H 0 0 0 0 0 0 3.8177 11.0746 -1.3804 H 0 0 0 0 0 0 1.4315 10.0117 1.8127 H 0 0 0 0 0 0 2.0848 7.6255 1.6440 H 0 0 0 0 0 0 3.1769 -0.3581 0.0476 H 0 0 0 0 0 0 1.0117 -1.5745 0.3278 H 0 0 0 0 0 0 -1.1210 -0.2479 0.3190 H 0 0 0 0 0 0 -0.9822 2.2320 0.0324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC01073541 > -96.2281 > 8.94544e-05 > 1 > ZINC01073541-700 $$$$ ZINC01073558 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.6299 4.8145 -0.4499 C 0 0 0 0 0 0 5.3617 3.3336 -0.2788 C 0 0 0 0 0 0 6.3823 2.3970 -0.5168 C 0 0 0 0 0 0 6.1180 1.0265 -0.3537 C 0 0 0 0 0 0 4.8495 0.5656 0.0456 C 0 0 0 0 0 0 3.8157 1.5083 0.2878 C 0 0 0 0 0 0 4.0852 2.8909 0.1176 C 0 0 0 0 0 0 2.5441 1.0074 0.6801 C 0 0 0 0 0 0 2.3804 -0.3896 0.8064 C 0 0 0 0 0 0 3.4640 -1.2457 0.5483 C 0 0 0 0 0 0 4.6626 -0.7635 0.1733 N 0 0 0 0 0 0 3.3673 -2.7175 0.6694 C 0 0 0 0 0 0 4.4781 -3.5090 1.0372 C 0 0 0 0 0 0 4.3381 -4.9051 1.1515 C 0 0 0 0 0 0 3.0830 -5.4758 0.8909 C 0 0 0 0 0 0 2.0089 -4.7464 0.5382 N 0 0 0 0 0 0 2.1596 -3.4097 0.4318 C 0 0 0 0 0 0 1.3669 1.8908 0.9767 C 0 0 0 0 0 0 1.4637 2.8653 1.7188 O 0 0 0 0 0 0 0.2485 1.4931 0.3490 N 0 0 0 0 0 0 -1.0724 2.0199 0.3831 C 0 0 0 0 0 0 -1.3901 3.2838 0.9406 C 0 0 0 0 0 0 -2.7166 3.7546 0.9342 C 0 0 0 0 0 0 -3.7388 2.9746 0.3688 C 0 0 0 0 0 0 -3.4343 1.7225 -0.1934 C 0 0 0 0 0 0 -2.1078 1.2399 -0.1924 C 0 0 0 0 0 0 -1.8179 -0.1192 -0.8098 C 0 0 0 0 0 0 -5.0136 3.4280 0.3621 F 0 0 0 0 0 0 5.3034 5.1454 -1.4360 H 0 0 0 0 0 0 5.0933 5.3938 0.3023 H 0 0 0 0 0 0 6.6925 5.0368 -0.3474 H 0 0 0 0 0 0 7.3662 2.7222 -0.8238 H 0 0 0 0 0 0 6.8967 0.3032 -0.5365 H 0 0 0 0 0 0 3.3232 3.6356 0.2928 H 0 0 0 0 0 0 1.4395 -0.7936 1.1524 H 0 0 0 0 0 0 5.4350 -3.0486 1.2364 H 0 0 0 0 0 0 5.1768 -5.5247 1.4323 H 0 0 0 0 0 0 2.9374 -6.5432 0.9682 H 0 0 0 0 0 0 1.2699 -2.8725 0.1383 H 0 0 0 0 0 0 0.3805 0.6653 -0.2081 H 0 0 0 0 0 0 -0.6364 3.9211 1.3768 H 0 0 0 0 0 0 -2.9522 4.7177 1.3621 H 0 0 0 0 0 0 -4.2332 1.1383 -0.6254 H 0 0 0 0 0 0 -1.3772 -0.7901 -0.0717 H 0 0 0 0 0 0 -2.7291 -0.5896 -1.1810 H 0 0 0 0 0 0 -1.1306 -0.0200 -1.6505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01073558 > -46.6879 > 9.06297e-05 > 1 > ZINC01073558-701 $$$$ ZINC01073570 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.0924 8.0612 -1.0482 C 0 0 0 0 0 0 2.2801 7.1401 -0.8603 C 0 0 0 0 0 0 3.5474 7.5124 -1.3403 C 0 0 0 0 0 0 4.6397 6.6475 -1.1579 C 0 0 0 0 0 0 4.4964 5.4109 -0.5014 C 0 0 0 0 0 0 3.2174 5.0308 -0.0138 C 0 0 0 0 0 0 2.1162 5.9050 -0.2044 C 0 0 0 0 0 0 3.1055 3.7709 0.6361 C 0 0 0 0 0 0 4.2636 2.9743 0.7568 C 0 0 0 0 0 0 5.4851 3.4408 0.2457 C 0 0 0 0 0 0 5.5844 4.6313 -0.3716 N 0 0 0 0 0 0 6.7342 2.6573 0.3507 C 0 0 0 0 0 0 6.7160 1.2480 0.4006 C 0 0 0 0 0 0 7.9295 0.5513 0.5085 C 0 0 0 0 0 0 9.1261 1.1606 0.5721 N 0 0 0 0 0 0 9.1515 2.5047 0.5234 C 0 0 0 0 0 0 7.9935 3.2870 0.4164 C 0 0 0 0 0 0 1.8206 3.2494 1.2119 C 0 0 0 0 0 0 1.0789 3.9374 1.9081 O 0 0 0 0 0 0 1.5572 1.9805 0.8893 N 0 0 0 0 0 0 0.3775 1.2418 1.3201 C 0 0 0 0 0 0 0.0397 0.0796 0.3977 C 0 0 0 0 0 0 0.2314 0.1853 -0.9994 C 0 0 0 0 0 0 -0.0925 -0.8937 -1.8453 C 0 0 0 0 0 0 -0.6155 -2.0826 -1.3019 C 0 0 0 0 0 0 -0.8195 -2.1890 0.0874 C 0 0 0 0 0 0 -0.4972 -1.1119 0.9347 C 0 0 0 0 0 0 -0.7024 -1.2292 2.2678 F 0 0 0 0 0 0 0.5269 7.7715 -1.9341 H 0 0 0 0 0 0 0.4271 8.0152 -0.1853 H 0 0 0 0 0 0 1.4124 9.0967 -1.1684 H 0 0 0 0 0 0 3.6878 8.4565 -1.8474 H 0 0 0 0 0 0 5.6142 6.9280 -1.5254 H 0 0 0 0 0 0 1.1298 5.6493 0.1521 H 0 0 0 0 0 0 4.2305 2.0322 1.2840 H 0 0 0 0 0 0 5.7905 0.6982 0.3399 H 0 0 0 0 0 0 7.9392 -0.5281 0.5429 H 0 0 0 0 0 0 10.1249 2.9699 0.5737 H 0 0 0 0 0 0 8.0653 4.3643 0.3806 H 0 0 0 0 0 0 2.2258 1.5093 0.3019 H 0 0 0 0 0 0 -0.4919 1.9010 1.3645 H 0 0 0 0 0 0 0.5488 0.8821 2.3359 H 0 0 0 0 0 0 0.6152 1.0972 -1.4337 H 0 0 0 0 0 0 0.0546 -0.8073 -2.9129 H 0 0 0 0 0 0 -0.8664 -2.9103 -1.9495 H 0 0 0 0 0 0 -1.2263 -3.0964 0.5089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC01073570 > -97.5802 > 8.45719e-05 > 1 > ZINC01073570-702 $$$$ ZINC01073640 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -9.3500 3.3374 -5.1524 C 0 0 0 0 0 0 -8.2704 4.0255 -4.3187 C 0 0 0 0 0 0 -8.3118 5.4312 -4.1952 C 0 0 0 0 0 0 -7.3426 6.1018 -3.4371 C 0 0 0 0 0 0 -6.3235 5.3801 -2.7976 C 0 0 0 0 0 0 -6.2579 3.9687 -2.9112 C 0 0 0 0 0 0 -7.2431 3.2810 -3.6773 C 0 0 0 0 0 0 -7.2255 1.9373 -3.7985 N 0 0 0 0 0 0 -6.2700 1.2040 -3.2052 C 0 0 0 0 0 0 -5.2658 1.7985 -2.4290 C 0 0 0 0 0 0 -5.2435 3.1991 -2.2744 C 0 0 0 0 0 0 -4.1341 3.7997 -1.4594 C 0 0 0 0 0 0 -3.4935 4.7748 -1.8405 O 0 0 0 0 0 0 -3.9380 3.1905 -0.2834 N 0 0 0 0 0 0 -2.8333 3.4238 0.6414 C 0 0 1 0 0 0 -3.0023 4.4108 1.0764 H 0 0 0 0 0 0 -2.8750 2.3896 1.7738 C 0 0 0 0 0 0 -1.4630 3.4424 -0.0241 C 0 0 0 0 0 0 -1.0882 2.4332 -0.9328 C 0 0 0 0 0 0 0.1917 2.4903 -1.5097 C 0 0 0 0 0 0 1.0865 3.4538 -1.2230 N 0 0 0 0 0 0 0.7256 4.4151 -0.3523 C 0 0 0 0 0 0 -0.5290 4.4483 0.2798 C 0 0 0 0 0 0 -6.3433 -0.2566 -3.4204 C 0 0 0 0 0 0 -5.8423 -1.1664 -2.4664 C 0 0 0 0 0 0 -5.9295 -2.5435 -2.7229 C 0 0 0 0 0 0 -6.4671 -3.0515 -3.8451 N 0 0 0 0 0 0 -6.9486 -2.1899 -4.7592 C 0 0 0 0 0 0 -6.9071 -0.7988 -4.5929 C 0 0 0 0 0 0 -9.5496 6.3613 -4.9638 Cl 0 0 0 0 0 0 -10.3344 3.5473 -4.7341 H 0 0 0 0 0 0 -9.3276 3.7139 -6.1751 H 0 0 0 0 0 0 -9.2449 2.2545 -5.2048 H 0 0 0 0 0 0 -7.3827 7.1790 -3.3509 H 0 0 0 0 0 0 -5.5983 5.9422 -2.2287 H 0 0 0 0 0 0 -4.4863 1.1840 -2.0037 H 0 0 0 0 0 0 -4.5666 2.4324 -0.0783 H 0 0 0 0 0 0 -2.1008 2.5994 2.5130 H 0 0 0 0 0 0 -3.8338 2.4021 2.2926 H 0 0 0 0 0 0 -2.7033 1.3798 1.3997 H 0 0 0 0 0 0 -1.7636 1.6342 -1.1953 H 0 0 0 0 0 0 0.5087 1.7353 -2.2140 H 0 0 0 0 0 0 1.4627 5.1772 -0.1463 H 0 0 0 0 0 0 -0.7640 5.2443 0.9703 H 0 0 0 0 0 0 -5.4119 -0.8246 -1.5390 H 0 0 0 0 0 0 -5.5575 -3.2584 -2.0039 H 0 0 0 0 0 0 -7.3776 -2.6234 -5.6506 H 0 0 0 0 0 0 -7.3072 -0.1475 -5.3564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01073640 > 15_S_14_18_17_16 > -149.552 > 6.39328e-05 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC01073640-703 $$$$ ZINC01073795 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.6321 -7.1659 1.9525 C 0 0 0 0 0 0 -0.8986 -6.4158 0.8599 C 0 0 0 0 0 0 -0.2959 -7.1194 -0.1995 C 0 0 0 0 0 0 0.3871 -6.4182 -1.2094 C 0 0 0 0 0 0 0.4721 -5.0097 -1.1718 C 0 0 0 0 0 0 -0.1313 -4.2894 -0.1075 C 0 0 0 0 0 0 -0.8148 -5.0094 0.8967 C 0 0 0 0 0 0 -0.0902 -2.8185 -0.0177 C 0 0 0 0 0 0 -1.2567 -2.0507 -0.1325 C 0 0 0 0 0 0 -1.1735 -0.6441 -0.0520 C 0 0 0 0 0 0 0.1044 -0.0549 0.1595 C 0 0 0 0 0 0 0.3023 1.3465 0.2699 C 0 0 0 0 0 0 1.5869 1.8769 0.4887 C 0 0 0 0 0 0 2.6905 1.0165 0.6034 C 0 0 0 0 0 0 2.4994 -0.3723 0.4990 C 0 0 0 0 0 0 1.2232 -0.9245 0.2780 C 0 0 0 0 0 0 1.1136 -2.2633 0.1968 N 0 0 0 0 0 0 -2.4360 0.1543 -0.2011 C 0 0 0 0 0 0 -2.4954 1.1263 -0.9495 O 0 0 0 0 0 0 -3.4320 -0.3090 0.5669 N 0 0 0 0 0 0 -4.7566 0.1640 0.7046 C 0 0 0 0 0 0 -5.2514 1.2160 0.0379 N 0 0 0 0 0 0 -6.5790 1.4618 0.3628 N 0 0 0 0 0 0 -7.0352 0.5861 1.2615 C 0 0 0 0 0 0 -5.8845 -0.6264 1.7982 S 0 0 0 0 0 0 1.2118 -4.2880 -2.2860 C 0 0 0 0 0 0 -2.6830 -7.2842 1.6882 H 0 0 0 0 0 0 -1.2013 -8.1567 2.1003 H 0 0 0 0 0 0 -1.5724 -6.6306 2.9006 H 0 0 0 0 0 0 -0.3514 -8.1978 -0.2423 H 0 0 0 0 0 0 0.8477 -6.9701 -2.0160 H 0 0 0 0 0 0 -1.2704 -4.4649 1.7104 H 0 0 0 0 0 0 -2.1921 -2.5532 -0.3348 H 0 0 0 0 0 0 -0.5181 2.0435 0.1822 H 0 0 0 0 0 0 1.7240 2.9476 0.5641 H 0 0 0 0 0 0 3.6796 1.4189 0.7699 H 0 0 0 0 0 0 3.3414 -1.0411 0.5873 H 0 0 0 0 0 0 -3.1825 -1.1064 1.1262 H 0 0 0 0 0 0 -8.0554 0.6560 1.6087 H 0 0 0 0 0 0 2.1432 -3.8666 -1.9064 H 0 0 0 0 0 0 1.4557 -4.9614 -3.1077 H 0 0 0 0 0 0 0.6072 -3.4748 -2.6885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01073795 > -34.9025 > 0.000195726 > 1 > ZINC01073795-704 $$$$ ZINC01073797 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -7.9328 -0.9317 -1.9658 C 0 0 0 0 0 0 -6.9789 -0.1877 -1.0550 C 0 0 0 0 0 0 -7.4369 0.8633 -0.2433 C 0 0 0 0 0 0 -6.5086 1.5217 0.5802 C 0 0 0 0 0 0 -5.2056 1.1886 0.6204 N 0 0 0 0 0 0 -4.7439 0.1870 -0.1575 C 0 0 0 0 0 0 -5.6137 -0.5291 -1.0090 C 0 0 0 0 0 0 -3.3971 -0.2388 -0.1773 N 0 0 0 0 0 0 -2.3173 0.2872 0.4219 C 0 0 0 0 0 0 -2.2794 1.3175 1.0914 O 0 0 0 0 0 0 -1.0757 -0.5172 0.1670 C 0 0 0 0 0 0 -1.1159 -1.9075 0.4058 C 0 0 0 0 0 0 0.0357 -2.6830 0.1949 C 0 0 0 0 0 0 1.1824 -2.1387 -0.2489 N 0 0 0 0 0 0 1.2495 -0.8165 -0.4848 C 0 0 0 0 0 0 0.1425 0.0535 -0.2938 C 0 0 0 0 0 0 0.2901 1.4362 -0.5786 C 0 0 0 0 0 0 1.5162 1.9483 -1.0409 C 0 0 0 0 0 0 2.6096 1.0874 -1.2274 C 0 0 0 0 0 0 2.4669 -0.2836 -0.9501 C 0 0 0 0 0 0 0.0618 -4.1405 0.4429 C 0 0 0 0 0 0 -1.1047 -4.9261 0.3355 C 0 0 0 0 0 0 -1.0273 -6.3043 0.5892 C 0 0 0 0 0 0 0.1119 -6.9272 0.9368 N 0 0 0 0 0 0 1.2290 -6.1848 1.0400 C 0 0 0 0 0 0 1.2516 -4.8029 0.8070 C 0 0 0 0 0 0 -6.9356 2.6629 1.4763 C 0 0 0 0 0 0 -7.9327 -0.4811 -2.9584 H 0 0 0 0 0 0 -7.6426 -1.9781 -2.0614 H 0 0 0 0 0 0 -8.9498 -0.8994 -1.5741 H 0 0 0 0 0 0 -8.4750 1.1634 -0.2492 H 0 0 0 0 0 0 -5.2458 -1.3309 -1.6315 H 0 0 0 0 0 0 -3.1994 -1.0547 -0.7276 H 0 0 0 0 0 0 -2.0054 -2.3709 0.8073 H 0 0 0 0 0 0 -0.5248 2.1321 -0.4424 H 0 0 0 0 0 0 1.6168 3.0056 -1.2478 H 0 0 0 0 0 0 3.5542 1.4762 -1.5804 H 0 0 0 0 0 0 3.3026 -0.9508 -1.0922 H 0 0 0 0 0 0 -2.0480 -4.4912 0.0475 H 0 0 0 0 0 0 -1.9072 -6.9254 0.5080 H 0 0 0 0 0 0 2.1313 -6.7088 1.3188 H 0 0 0 0 0 0 2.1747 -4.2499 0.9028 H 0 0 0 0 0 0 -7.1463 3.5494 0.8789 H 0 0 0 0 0 0 -7.8335 2.3953 2.0326 H 0 0 0 0 0 0 -6.1529 2.9126 2.1938 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01073797 > -118.345 > 0.00024401 > 1 > ZINC01073797-705 $$$$ ZINC01073867 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 11.6645 -1.0554 2.0858 C 0 0 0 0 0 0 10.2774 -1.2659 2.0067 C 0 0 0 0 0 0 9.6756 -1.7043 0.7979 C 0 0 0 0 0 0 8.2756 -1.9285 0.6738 C 0 0 0 0 0 0 7.7720 -2.3474 -0.5748 C 0 0 0 0 0 0 8.6491 -2.5345 -1.6529 C 0 0 0 0 0 0 9.9677 -2.3213 -1.5281 N 0 0 0 0 0 0 10.4905 -1.9222 -0.3504 C 0 0 0 0 0 0 11.8883 -1.7047 -0.2492 C 0 0 0 0 0 0 12.4687 -1.2771 0.9576 C 0 0 0 0 0 0 12.9318 -1.9562 -1.6082 Cl 0 0 0 0 0 0 8.1842 -2.9768 -2.9854 C 0 0 0 0 0 0 6.8734 -2.7106 -3.4333 C 0 0 0 0 0 0 6.4800 -3.1596 -4.7035 C 0 0 0 0 0 0 7.2918 -3.8438 -5.5278 N 0 0 0 0 0 0 8.5449 -4.0979 -5.1093 C 0 0 0 0 0 0 9.0290 -3.6914 -3.8585 C 0 0 0 0 0 0 7.3038 -1.7646 1.8082 C 0 0 0 0 0 0 7.5268 -2.1904 2.9382 O 0 0 0 0 0 0 6.1862 -1.1126 1.4789 N 0 0 0 0 0 0 5.0844 -0.8468 2.3871 C 0 0 0 0 0 0 3.8130 -0.5402 1.6196 C 0 0 0 0 0 0 3.3052 -1.4837 0.6868 C 0 0 0 0 0 0 2.1276 -1.2130 -0.0469 C 0 0 0 0 0 0 1.4839 0.0134 0.1793 C 0 0 0 0 0 0 1.9724 0.9313 1.0857 C 0 0 0 0 0 0 3.1390 0.6875 1.8277 C 0 0 0 0 0 0 1.1653 2.0215 1.1087 O 0 0 0 0 0 0 0.1401 1.7598 0.1844 C 0 0 0 0 0 0 0.3543 0.4980 -0.3949 O 0 0 0 0 0 0 12.1127 -0.7268 3.0142 H 0 0 0 0 0 0 9.6956 -1.0863 2.8989 H 0 0 0 0 0 0 6.7228 -2.5720 -0.6979 H 0 0 0 0 0 0 13.5361 -1.1194 1.0107 H 0 0 0 0 0 0 6.1762 -2.1533 -2.8287 H 0 0 0 0 0 0 5.4829 -2.9619 -5.0687 H 0 0 0 0 0 0 9.1790 -4.6445 -5.7917 H 0 0 0 0 0 0 10.0454 -3.9182 -3.5695 H 0 0 0 0 0 0 6.1089 -0.7743 0.5330 H 0 0 0 0 0 0 5.3512 -0.0158 3.0419 H 0 0 0 0 0 0 4.9031 -1.7108 3.0302 H 0 0 0 0 0 0 3.8165 -2.4240 0.5376 H 0 0 0 0 0 0 1.7297 -1.9236 -0.7563 H 0 0 0 0 0 0 3.5016 1.4232 2.5305 H 0 0 0 0 0 0 0.1432 2.5250 -0.5928 H 0 0 0 0 0 0 -0.8238 1.7688 0.6949 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01073867 > -71.6273 > 5.65832e-05 > 1 > ZINC01073867-706 $$$$ ZINC01073985 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.4765 10.0895 1.7522 C 0 0 0 0 0 0 2.4388 8.6851 1.9581 O 0 0 0 0 0 0 2.4436 7.8644 0.8518 C 0 0 0 0 0 0 2.4353 8.3258 -0.4831 C 0 0 0 0 0 0 2.4394 7.4090 -1.5491 C 0 0 0 0 0 0 2.4511 6.0114 -1.3104 C 0 0 0 0 0 0 2.4545 5.5368 0.0292 C 0 0 0 0 0 0 2.4527 6.4778 1.0839 C 0 0 0 0 0 0 2.4488 4.0943 0.3648 C 0 0 0 0 0 0 1.5989 3.1733 -0.2677 C 0 0 0 0 0 0 1.6433 1.8100 0.0934 C 0 0 0 0 0 0 2.5494 1.4130 1.1154 C 0 0 0 0 0 0 2.6677 0.0733 1.5697 C 0 0 0 0 0 0 3.5736 -0.2627 2.5923 C 0 0 0 0 0 0 4.3709 0.7340 3.1774 C 0 0 0 0 0 0 4.2538 2.0631 2.7343 C 0 0 0 0 0 0 3.3555 2.4209 1.7104 C 0 0 0 0 0 0 3.2890 3.7148 1.3458 N 0 0 0 0 0 0 0.7360 0.8534 -0.6253 C 0 0 0 0 0 0 1.1503 -0.2160 -1.0676 O 0 0 0 0 0 0 -0.5268 1.2985 -0.6974 N 0 0 0 0 0 0 -1.6627 0.7035 -1.2887 C 0 0 0 0 0 0 -1.6659 -0.4746 -1.9183 N 0 0 0 0 0 0 -2.9294 -0.8145 -2.4051 C 0 0 0 0 0 0 -3.8880 0.1298 -2.1342 C 0 0 0 0 0 0 -3.2359 1.4860 -1.2537 S 0 0 0 0 0 0 2.4626 5.0834 -2.3330 O 0 0 0 0 0 0 2.6409 5.5354 -3.6676 C 0 0 0 0 0 0 3.3749 10.3892 1.2108 H 0 0 0 0 0 0 1.5949 10.4368 1.2120 H 0 0 0 0 0 0 2.4907 10.5941 2.7182 H 0 0 0 0 0 0 2.4267 9.3790 -0.7176 H 0 0 0 0 0 0 2.4330 7.8110 -2.5500 H 0 0 0 0 0 0 2.4604 6.1205 2.1034 H 0 0 0 0 0 0 0.9563 3.5201 -1.0645 H 0 0 0 0 0 0 2.0758 -0.7230 1.1431 H 0 0 0 0 0 0 3.6579 -1.2891 2.9240 H 0 0 0 0 0 0 5.0699 0.4815 3.9618 H 0 0 0 0 0 0 4.8619 2.8355 3.1784 H 0 0 0 0 0 0 -0.6716 2.1918 -0.2579 H 0 0 0 0 0 0 -3.0537 -1.7495 -2.9331 H 0 0 0 0 0 0 -4.9341 0.1071 -2.3992 H 0 0 0 0 0 0 1.7948 6.1374 -4.0011 H 0 0 0 0 0 0 3.5619 6.1100 -3.7765 H 0 0 0 0 0 0 2.7117 4.6734 -4.3309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01073985 > -28.9432 > 0.000103238 > 1 > ZINC01073985-707 $$$$ ZINC01074202 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.1106 -2.2715 0.4494 C 0 0 0 0 0 0 3.9543 -0.7684 0.3441 C 0 0 0 0 0 0 5.0621 0.0734 0.5354 C 0 0 0 0 0 0 4.9152 1.4696 0.4297 C 0 0 0 0 0 0 3.6555 2.0444 0.1265 C 0 0 0 0 0 0 2.5344 1.1918 -0.0717 C 0 0 0 0 0 0 2.6988 -0.2121 0.0421 C 0 0 0 0 0 0 1.2804 1.7954 -0.3662 C 0 0 0 0 0 0 1.2138 3.2022 -0.4442 C 0 0 0 0 0 0 2.3753 3.9629 -0.2414 C 0 0 0 0 0 0 3.5541 3.3864 0.0437 N 0 0 0 0 0 0 2.3787 5.4390 -0.3255 C 0 0 0 0 0 0 1.2234 6.1952 -0.0383 C 0 0 0 0 0 0 1.2781 7.5939 -0.1406 C 0 0 0 0 0 0 2.3848 8.2637 -0.5059 N 0 0 0 0 0 0 3.4912 7.5493 -0.7800 C 0 0 0 0 0 0 3.5345 6.1504 -0.7062 C 0 0 0 0 0 0 0.0240 1.0098 -0.6082 C 0 0 0 0 0 0 0.0015 0.0685 -1.3975 O 0 0 0 0 0 0 -1.0077 1.4473 0.1282 N 0 0 0 0 0 0 -2.3415 0.9849 0.1756 C 0 0 0 0 0 0 -2.8402 0.0175 -0.5983 N 0 0 0 0 0 0 -4.1897 -0.2289 -0.3390 C 0 0 0 0 0 0 -4.7092 0.5750 0.6448 C 0 0 0 0 0 0 -3.5170 1.6743 1.2852 S 0 0 0 0 0 0 6.1324 2.3562 0.6446 C 0 0 0 0 0 0 4.2608 -2.7033 -0.5405 H 0 0 0 0 0 0 4.9649 -2.5366 1.0729 H 0 0 0 0 0 0 3.2213 -2.7242 0.8892 H 0 0 0 0 0 0 6.0284 -0.3536 0.7623 H 0 0 0 0 0 0 1.8705 -0.8887 -0.1081 H 0 0 0 0 0 0 0.2931 3.6966 -0.7174 H 0 0 0 0 0 0 0.3070 5.7210 0.2738 H 0 0 0 0 0 0 0.4068 8.1928 0.0797 H 0 0 0 0 0 0 4.3675 8.1107 -1.0688 H 0 0 0 0 0 0 4.4479 5.6211 -0.9358 H 0 0 0 0 0 0 -0.7818 2.2073 0.7466 H 0 0 0 0 0 0 -4.7011 -0.9954 -0.9043 H 0 0 0 0 0 0 -5.7182 0.5845 1.0285 H 0 0 0 0 0 0 5.9563 3.0421 1.4739 H 0 0 0 0 0 0 7.0262 1.7742 0.8685 H 0 0 0 0 0 0 6.3275 2.9489 -0.2497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01074202 > -96.5153 > 6.36822e-05 > 1 > ZINC01074202-708 $$$$ ZINC01074888 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -6.3312 0.3054 1.2621 C 0 0 0 0 0 0 -6.1280 -0.0550 -0.1346 N 0 0 0 0 0 0 -6.9962 -0.6210 -1.0078 C 0 0 0 0 0 0 -6.4579 -0.8093 -2.2179 N 0 0 0 0 0 0 -5.1686 -0.3445 -2.1421 N 0 0 0 0 0 0 -5.0209 0.0899 -0.8916 C 0 0 0 0 0 0 -3.5286 0.7970 -0.2644 S 0 0 0 0 0 0 -2.4491 0.5483 -1.7193 C 0 0 0 0 0 0 -1.0091 1.0300 -1.5393 C 0 0 0 0 0 0 -0.1728 0.7347 -2.3881 O 0 0 0 0 0 0 -0.7504 1.7541 -0.4362 N 0 0 0 0 0 0 0.4687 2.3365 0.0097 C 0 0 0 0 0 0 0.5273 2.7507 1.3584 C 0 0 0 0 0 0 1.6934 3.3494 1.8738 C 0 0 0 0 0 0 2.8108 3.5463 1.0408 C 0 0 0 0 0 0 2.7604 3.1478 -0.3073 C 0 0 0 0 0 0 1.5956 2.5481 -0.8237 C 0 0 0 0 0 0 3.8334 3.3476 -1.1080 F 0 0 0 0 0 0 -8.3831 -1.0131 -0.7407 C 0 0 0 0 0 0 -9.3057 -1.5912 -1.5824 C 0 0 0 0 0 0 -10.5016 -1.7622 -0.8147 C 0 0 0 0 0 0 -11.8023 -2.2739 -1.0265 C 0 0 0 0 0 0 -12.7564 -2.2766 0.0157 C 0 0 0 0 0 0 -12.4292 -1.7677 1.2908 C 0 0 0 0 0 0 -11.1402 -1.2519 1.5286 C 0 0 0 0 0 0 -10.2091 -1.2596 0.4781 C 0 0 0 0 0 0 -8.9092 -0.8039 0.5107 O 0 0 0 0 0 0 -7.1403 1.0321 1.3385 H 0 0 0 0 0 0 -6.5930 -0.5842 1.8352 H 0 0 0 0 0 0 -5.4346 0.7427 1.6983 H 0 0 0 0 0 0 -2.8742 1.0681 -2.5786 H 0 0 0 0 0 0 -2.4240 -0.5132 -1.9691 H 0 0 0 0 0 0 -1.5456 1.8438 0.1798 H 0 0 0 0 0 0 -0.3206 2.6075 2.0130 H 0 0 0 0 0 0 1.7319 3.6584 2.9082 H 0 0 0 0 0 0 3.7081 4.0055 1.4289 H 0 0 0 0 0 0 1.5939 2.2674 -1.8657 H 0 0 0 0 0 0 -9.1459 -1.8582 -2.6161 H 0 0 0 0 0 0 -12.0664 -2.6666 -1.9972 H 0 0 0 0 0 0 -13.7471 -2.6724 -0.1646 H 0 0 0 0 0 0 -13.1667 -1.7743 2.0821 H 0 0 0 0 0 0 -10.8662 -0.8574 2.4948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC01074888 > -3.79583 > 0.000130371 > 1 > ZINC01074888-709 $$$$ ZINC01075193 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 2.0501 3.5034 1.8845 C 0 0 0 0 0 0 1.6589 2.3193 1.1043 N 0 0 0 0 0 0 2.6753 1.5577 0.4545 C 0 0 0 0 0 0 4.0271 1.9777 0.3855 C 0 0 0 0 0 0 4.9834 1.2596 -0.3528 C 0 0 0 0 0 0 4.6059 0.1075 -1.0629 C 0 0 0 0 0 0 3.2795 -0.3770 -1.0294 C 0 0 0 0 0 0 2.3727 0.3599 -0.2291 C 0 0 0 0 0 0 0.9604 -0.0944 -0.1750 C 0 0 0 0 0 0 0.0027 0.7597 0.2952 C 0 0 0 0 0 0 0.3396 2.0416 0.9344 C 0 0 0 0 0 0 -0.5480 2.8151 1.3131 O 0 0 0 0 0 0 -1.3781 0.5851 0.2342 N 0 0 0 0 0 0 -2.1051 0.3067 -0.9985 C 0 0 0 0 0 0 -3.3557 -0.5507 -0.7546 C 0 0 0 0 0 0 -4.0645 -0.8960 -2.0496 C 0 0 0 0 0 0 -5.2002 -0.1662 -2.4595 C 0 0 0 0 0 0 -5.8496 -0.4901 -3.6668 C 0 0 0 0 0 0 -5.3658 -1.5428 -4.4677 C 0 0 0 0 0 0 -4.2316 -2.2721 -4.0614 C 0 0 0 0 0 0 -3.5818 -1.9496 -2.8543 C 0 0 0 0 0 0 0.6997 -1.5187 -0.5595 C 0 0 0 0 0 0 -0.3961 -2.2548 -0.0439 C 0 0 0 0 0 0 -0.6630 -3.5717 -0.4613 C 0 0 0 0 0 0 0.1860 -4.1989 -1.3868 C 0 0 0 0 0 0 1.3247 -3.5186 -1.8515 C 0 0 0 0 0 0 1.6005 -2.1998 -1.4205 C 0 0 0 0 0 0 2.8841 -1.5706 -1.8193 C 0 0 0 0 0 0 3.6087 -2.0430 -2.6983 O 0 0 0 0 0 0 1.2569 3.8866 2.5286 H 0 0 0 0 0 0 2.8830 3.2698 2.5475 H 0 0 0 0 0 0 2.3501 4.3112 1.2167 H 0 0 0 0 0 0 4.3544 2.8823 0.8752 H 0 0 0 0 0 0 6.0050 1.6093 -0.3978 H 0 0 0 0 0 0 5.3487 -0.4140 -1.6513 H 0 0 0 0 0 0 -1.8002 1.3522 0.7551 H 0 0 0 0 0 0 -2.3939 1.2553 -1.4537 H 0 0 0 0 0 0 -1.4528 -0.1873 -1.7197 H 0 0 0 0 0 0 -3.0973 -1.4808 -0.2501 H 0 0 0 0 0 0 -4.0447 -0.0282 -0.0901 H 0 0 0 0 0 0 -5.5777 0.6443 -1.8526 H 0 0 0 0 0 0 -6.7192 0.0697 -3.9790 H 0 0 0 0 0 0 -5.8640 -1.7904 -5.3939 H 0 0 0 0 0 0 -3.8587 -3.0787 -4.6759 H 0 0 0 0 0 0 -2.7093 -2.5109 -2.5499 H 0 0 0 0 0 0 -1.0496 -1.8165 0.6934 H 0 0 0 0 0 0 -1.5181 -4.1004 -0.0654 H 0 0 0 0 0 0 -0.0136 -5.2105 -1.7106 H 0 0 0 0 0 0 2.0063 -4.0260 -2.5207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC01075193 > 67.2377 > 5.33354e-05 > 1 > ZINC01075193-710 $$$$ ZINC01076351 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.7376 5.4521 1.3524 C 0 0 0 0 0 0 -5.5748 4.7900 0.1223 C 0 0 0 0 0 0 -4.5977 3.7861 -0.0098 C 0 0 0 0 0 0 -3.7752 3.4396 1.0810 C 0 0 0 0 0 0 -3.9335 4.1043 2.3280 C 0 0 0 0 0 0 -4.9218 5.1093 2.4477 C 0 0 0 0 0 0 -3.0800 3.7893 3.5229 C 0 0 0 0 0 0 -1.8600 3.9406 3.4849 O 0 0 0 0 0 0 -3.7815 3.3718 4.5907 N 0 0 0 0 0 0 -3.3330 2.9774 5.8816 C 0 0 0 0 0 0 -4.2975 2.3801 6.7374 C 0 0 0 0 0 0 -3.9576 1.9592 8.0435 C 0 0 0 0 0 0 -2.6345 2.1527 8.4708 C 0 0 0 0 0 0 -1.6914 2.7358 7.6487 C 0 0 0 0 0 0 -2.0024 3.1649 6.3478 C 0 0 0 0 0 0 -0.3873 2.8037 8.3828 C 0 0 0 0 0 0 -0.6940 2.2217 9.6511 O 0 0 0 0 0 0 -1.9914 1.8256 9.7505 C 0 0 0 0 0 0 -2.5175 1.2993 10.7279 O 0 0 0 0 0 0 -2.6096 2.1307 0.8463 S 0 0 0 0 0 0 -1.0594 2.9661 0.4159 C 0 0 0 0 0 0 0.1015 2.0187 0.6457 C 0 0 0 0 0 0 0.6756 1.9093 1.9300 C 0 0 0 0 0 0 1.7497 1.0249 2.1514 C 0 0 0 0 0 0 2.2506 0.2456 1.0917 C 0 0 0 0 0 0 1.6764 0.3482 -0.1896 C 0 0 0 0 0 0 0.6018 1.2320 -0.4134 C 0 0 0 0 0 0 3.2829 -0.6035 1.3048 F 0 0 0 0 0 0 -6.4851 6.2265 1.4539 H 0 0 0 0 0 0 -6.1999 5.0491 -0.7202 H 0 0 0 0 0 0 -4.4828 3.2717 -0.9531 H 0 0 0 0 0 0 -5.0462 5.6370 3.3829 H 0 0 0 0 0 0 -4.7685 3.2726 4.4171 H 0 0 0 0 0 0 -5.3127 2.2334 6.3975 H 0 0 0 0 0 0 -4.6860 1.5013 8.6978 H 0 0 0 0 0 0 -1.2292 3.6217 5.7493 H 0 0 0 0 0 0 -0.0558 3.8360 8.4966 H 0 0 0 0 0 0 0.3823 2.2300 7.8658 H 0 0 0 0 0 0 -0.9329 3.8581 1.0300 H 0 0 0 0 0 0 -1.0947 3.2946 -0.6230 H 0 0 0 0 0 0 0.2865 2.4998 2.7478 H 0 0 0 0 0 0 2.1894 0.9391 3.1337 H 0 0 0 0 0 0 2.0616 -0.2560 -0.9972 H 0 0 0 0 0 0 0.1599 1.2994 -1.3968 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01076351 > 39.3472 > 0.000156682 > 1 > ZINC01076351-711 $$$$ ZINC01076710 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 3.6843 7.2831 -1.0535 C 0 0 0 0 0 0 4.7899 8.1353 -0.8547 C 0 0 0 0 0 0 5.9316 7.6135 -0.2250 C 0 0 0 0 0 0 5.9625 6.2805 0.1900 C 0 0 0 0 0 0 7.1560 5.8956 0.8001 C 0 0 0 0 0 0 7.3230 4.5806 1.2590 C 0 0 0 0 0 0 6.2620 3.6672 1.0924 C 0 0 0 0 0 0 5.0402 4.0647 0.4813 C 0 0 0 0 0 0 4.8779 5.3956 0.0075 C 0 0 0 0 0 0 3.7289 5.9346 -0.6278 C 0 0 0 0 0 0 3.9633 3.1583 0.2762 N 0 0 0 0 0 0 3.6607 2.0291 0.9386 C 0 0 0 0 0 0 4.3037 1.5604 1.8741 O 0 0 0 0 0 0 2.4037 1.3634 0.4619 C 0 0 0 0 0 0 1.2012 2.1074 0.4376 C 0 0 0 0 0 0 -0.0110 1.5100 0.0290 C 0 0 0 0 0 0 -0.0184 0.1542 -0.3612 C 0 0 0 0 0 0 1.1741 -0.5921 -0.3394 C 0 0 0 0 0 0 2.3847 -0.0001 0.0707 C 0 0 0 0 0 0 3.8142 -0.9731 0.0335 Cl 0 0 0 0 0 0 -1.2070 2.2618 0.0148 N 0 0 0 0 0 0 -1.3640 3.5584 -0.2787 C 0 0 0 0 0 0 -2.6383 3.9523 -0.1997 N 0 0 0 0 0 0 -3.3556 2.8170 0.1773 N 0 0 0 0 0 0 -2.4481 1.8419 0.2905 C 0 0 0 0 0 0 8.0663 7.1028 0.8141 C 0 0 0 0 0 0 7.2631 8.2300 0.1411 C 0 0 0 0 0 0 2.7955 7.6667 -1.5333 H 0 0 0 0 0 0 4.7592 9.1660 -1.1773 H 0 0 0 0 0 0 8.2459 4.2703 1.7267 H 0 0 0 0 0 0 6.4130 2.6545 1.4357 H 0 0 0 0 0 0 2.8583 5.3208 -0.7942 H 0 0 0 0 0 0 3.3103 3.4244 -0.4398 H 0 0 0 0 0 0 1.2096 3.1362 0.7695 H 0 0 0 0 0 0 -0.9310 -0.3239 -0.6870 H 0 0 0 0 0 0 1.1653 -1.6289 -0.6439 H 0 0 0 0 0 0 -0.5587 4.2215 -0.5587 H 0 0 0 0 0 0 -2.6992 0.8314 0.5792 H 0 0 0 0 0 0 8.3301 7.3583 1.8408 H 0 0 0 0 0 0 8.9839 6.8843 0.2671 H 0 0 0 0 0 0 7.1109 9.0708 0.8184 H 0 0 0 0 0 0 7.7635 8.5963 -0.7556 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 38 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC01076710 > 49.7402 > 7.33983e-05 > 1 > ZINC01076710-712 $$$$ ZINC01077049 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 8.3622 1.5979 -3.1177 C 0 0 0 0 0 0 8.2219 2.6160 -2.0893 N 0 0 0 0 0 0 9.1113 3.5474 -1.6763 C 0 0 0 0 0 0 8.6136 4.3473 -0.7256 N 0 0 0 0 0 0 7.3393 3.8962 -0.4754 N 0 0 0 0 0 0 7.1582 2.8681 -1.3039 C 0 0 0 0 0 0 5.6841 1.9051 -1.3976 S 0 0 0 0 0 0 4.6322 2.8915 -0.2790 C 0 0 0 0 0 0 3.2495 2.3237 -0.1885 C 0 0 0 0 0 0 2.9729 1.0636 -0.5739 N 0 0 0 0 0 0 3.6649 0.4436 -0.9644 H 0 0 0 0 0 0 1.6235 0.8543 -0.3606 C 0 0 0 0 0 0 0.7539 -0.2317 -0.5621 C 0 0 0 0 0 0 -0.6061 -0.0869 -0.2203 C 0 0 0 0 0 0 -1.0773 1.1318 0.3141 C 0 0 0 0 0 0 -0.1935 2.2154 0.5109 C 0 0 0 0 0 0 1.1707 2.0948 0.1767 C 0 0 0 0 0 0 2.2070 3.0080 0.2788 N 0 0 0 0 0 0 10.4630 3.7235 -2.2046 C 0 0 0 0 0 0 10.8114 4.9779 -2.7494 C 0 0 0 0 0 0 12.0974 5.1966 -3.2753 C 0 0 0 0 0 0 13.0441 4.1576 -3.2546 C 0 0 0 0 0 0 12.7082 2.9059 -2.7043 C 0 0 0 0 0 0 11.4153 2.6732 -2.1680 C 0 0 0 0 0 0 11.0349 1.4711 -1.6054 O 0 0 0 0 0 0 12.0106 0.4489 -1.4637 C 0 0 0 0 0 0 7.4447 1.5272 -3.7021 H 0 0 0 0 0 0 9.1806 1.8460 -3.7932 H 0 0 0 0 0 0 8.5653 0.6345 -2.6499 H 0 0 0 0 0 0 4.5703 3.9190 -0.6403 H 0 0 0 0 0 0 5.0686 2.9181 0.7202 H 0 0 0 0 0 0 1.1185 -1.1614 -0.9705 H 0 0 0 0 0 0 -1.2920 -0.9106 -0.3670 H 0 0 0 0 0 0 -2.1215 1.2371 0.5746 H 0 0 0 0 0 0 -0.5468 3.1494 0.9184 H 0 0 0 0 0 0 10.0833 5.7768 -2.7583 H 0 0 0 0 0 0 12.3565 6.1604 -3.6900 H 0 0 0 0 0 0 14.0336 4.3225 -3.6564 H 0 0 0 0 0 0 13.4676 2.1394 -2.7040 H 0 0 0 0 0 0 12.3729 0.1065 -2.4338 H 0 0 0 0 0 0 12.8541 0.7824 -0.8577 H 0 0 0 0 0 0 11.5623 -0.4072 -0.9597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01077049 > -1.88196 > 6.92915e-05 > 1 > ZINC01077049-713 $$$$ ZINC01077049 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 8.4460 1.5134 -3.1601 C 0 0 0 0 0 0 8.2299 2.6337 -2.2588 N 0 0 0 0 0 0 9.0890 3.6092 -1.8818 C 0 0 0 0 0 0 8.5205 4.5019 -1.0606 N 0 0 0 0 0 0 7.2322 4.0731 -0.8585 N 0 0 0 0 0 0 7.1146 2.9618 -1.5824 C 0 0 0 0 0 0 5.6343 2.0011 -1.6618 S 0 0 0 0 0 0 4.6354 2.9564 -0.4757 C 0 0 0 0 0 0 3.2834 2.3394 -0.3119 C 0 0 0 0 0 0 2.8257 1.2232 -0.9471 N 0 0 0 0 0 0 3.3912 0.7017 -1.6085 H 0 0 0 0 0 0 1.5220 0.9502 -0.5442 C 0 0 0 0 0 0 0.6379 -0.0630 -0.9013 C 0 0 0 0 0 0 -0.6331 -0.0375 -0.2865 C 0 0 0 0 0 0 -0.9819 0.9669 0.6414 C 0 0 0 0 0 0 -0.0751 1.9900 0.9955 C 0 0 0 0 0 0 1.1741 1.9543 0.3831 C 0 0 0 0 0 0 10.4776 3.7332 -2.3202 C 0 0 0 0 0 0 10.8734 4.9223 -2.9693 C 0 0 0 0 0 0 12.1973 5.0862 -3.4146 C 0 0 0 0 0 0 13.1338 4.0586 -3.2080 C 0 0 0 0 0 0 12.7501 2.8731 -2.5525 C 0 0 0 0 0 0 11.4184 2.6960 -2.0956 C 0 0 0 0 0 0 10.9889 1.5614 -1.4359 O 0 0 0 0 0 0 11.9480 0.5646 -1.1108 C 0 0 0 0 0 0 7.5682 1.3600 -3.7876 H 0 0 0 0 0 0 9.3009 1.7052 -3.8089 H 0 0 0 0 0 0 8.6374 0.6103 -2.5802 H 0 0 0 0 0 0 4.5260 3.9832 -0.8290 H 0 0 0 0 0 0 5.1408 2.9853 0.4912 H 0 0 0 0 0 0 0.8901 -0.8396 -1.6107 H 0 0 0 0 0 0 -1.3592 -0.8044 -0.5302 H 0 0 0 0 0 0 -1.9683 0.9493 1.0901 H 0 0 0 0 0 0 -0.3597 2.7518 1.7087 H 0 0 0 0 0 0 10.1546 5.7148 -3.1224 H 0 0 0 0 0 0 12.4947 5.9997 -3.9104 H 0 0 0 0 0 0 14.1526 4.1820 -3.5474 H 0 0 0 0 0 0 13.5047 2.1148 -2.4106 H 0 0 0 0 0 0 12.3820 0.1210 -2.0079 H 0 0 0 0 0 0 12.7447 0.9654 -0.4825 H 0 0 0 0 0 0 11.4608 -0.2347 -0.5526 H 0 0 0 0 0 0 2.2837 2.7898 0.4993 N 0 3 0 0 0 0 2.3578 3.6102 1.0893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 42 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC01077049 > 26.7655 > 5.51898e-05 > 1 > ZINC01077049-714 $$$$ ZINC01078606 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.8003 6.8131 0.9018 C 0 0 0 0 0 0 -2.6376 7.7283 0.5385 C 0 0 0 0 0 0 -1.3625 7.3284 0.2621 C 0 0 0 0 0 0 -0.2540 8.3491 -0.0325 C 0 0 2 0 0 0 0.5243 8.2123 0.7200 H 0 0 0 0 0 0 -0.7587 9.7065 0.1287 N 0 0 0 0 0 0 -2.0090 10.0738 0.3941 C 0 0 0 0 0 0 -2.1823 11.3799 0.4817 N 0 0 0 0 0 0 -0.8935 11.7890 0.2556 C 0 0 0 0 0 0 0.0025 10.8221 0.0445 N 0 0 0 0 0 0 -2.9660 9.0823 0.5527 N 0 0 0 0 0 0 0.3520 8.1546 -1.4221 C 0 0 0 0 0 0 -0.4039 8.4397 -2.5815 C 0 0 0 0 0 0 0.1496 8.2360 -3.8605 C 0 0 0 0 0 0 1.4635 7.7401 -3.9893 C 0 0 0 0 0 0 2.2157 7.4460 -2.8364 C 0 0 0 0 0 0 1.6642 7.6537 -1.5574 C 0 0 0 0 0 0 2.1905 7.4645 -5.5766 S 0 0 0 0 0 0 1.2694 8.4478 -6.7905 C 0 0 0 0 0 0 -0.9642 5.9247 0.3054 C 0 0 0 0 0 0 -0.0938 5.4870 1.0553 O 0 0 0 0 0 0 -1.6152 5.1902 -0.6148 N 0 0 0 0 0 0 -1.5142 3.8013 -0.8945 C 0 0 0 0 0 0 -1.9641 3.3606 -2.1578 C 0 0 0 0 0 0 -1.9136 1.9950 -2.4984 C 0 0 0 0 0 0 -1.4201 1.0555 -1.5740 C 0 0 0 0 0 0 -0.9806 1.4838 -0.3074 C 0 0 0 0 0 0 -1.0298 2.8491 0.0349 C 0 0 0 0 0 0 -3.5213 6.1416 1.7157 H 0 0 0 0 0 0 -4.6750 7.3754 1.2314 H 0 0 0 0 0 0 -4.1032 6.2068 0.0477 H 0 0 0 0 0 0 -0.6077 12.8311 0.2492 H 0 0 0 0 0 0 -3.8970 9.3932 0.7883 H 0 0 0 0 0 0 -1.4111 8.8203 -2.4934 H 0 0 0 0 0 0 -0.4458 8.4594 -4.7312 H 0 0 0 0 0 0 3.2200 7.0600 -2.9335 H 0 0 0 0 0 0 2.2519 7.4183 -0.6814 H 0 0 0 0 0 0 1.2231 9.4919 -6.4802 H 0 0 0 0 0 0 1.7649 8.3994 -7.7602 H 0 0 0 0 0 0 0.2553 8.0666 -6.9084 H 0 0 0 0 0 0 -2.2188 5.7189 -1.2228 H 0 0 0 0 0 0 -2.3429 4.0662 -2.8827 H 0 0 0 0 0 0 -2.2518 1.6678 -3.4709 H 0 0 0 0 0 0 -1.3795 0.0076 -1.8348 H 0 0 0 0 0 0 -0.6047 0.7651 0.4063 H 0 0 0 0 0 0 -0.6953 3.1421 1.0190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01078606 > 4_R_6_3_12_5 > 29.1743 > 8.96461e-05 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC01078606-715 $$$$ ZINC01078609 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.9274 3.9202 -0.2364 C 0 0 0 0 0 0 1.1690 2.4206 -0.1181 C 0 0 0 0 0 0 0.2253 1.4456 -0.2638 C 0 0 0 0 0 0 0.5980 -0.0417 -0.1835 C 0 0 1 0 0 0 0.3274 -0.4981 -1.1371 H 0 0 0 0 0 0 2.0397 -0.1962 -0.0392 N 0 0 0 0 0 0 2.9419 0.7702 0.1061 C 0 0 0 0 0 0 4.1842 0.3378 0.2201 N 0 0 0 0 0 0 3.9592 -1.0104 0.1145 C 0 0 0 0 0 0 2.6880 -1.3839 -0.0496 N 0 0 0 0 0 0 2.5010 2.0853 0.1154 N 0 0 0 0 0 0 -0.1424 -0.7598 0.9443 C 0 0 0 0 0 0 0.1564 -0.4740 2.2956 C 0 0 0 0 0 0 -0.5451 -1.1199 3.3321 C 0 0 0 0 0 0 -1.5556 -2.0542 3.0241 C 0 0 0 0 0 0 -1.8622 -2.3341 1.6791 C 0 0 0 0 0 0 -1.1581 -1.6917 0.6424 C 0 0 0 0 0 0 -2.4629 -2.8800 4.2965 S 0 0 0 0 0 0 -1.4931 -2.7832 5.8259 C 0 0 0 0 0 0 -1.1663 1.7550 -0.5776 C 0 0 0 0 0 0 -1.7407 1.3567 -1.5890 O 0 0 0 0 0 0 -1.7544 2.4674 0.4005 N 0 0 0 0 0 0 -3.0838 2.9613 0.4806 C 0 0 0 0 0 0 -3.9111 3.1684 -0.6498 C 0 0 0 0 0 0 -5.2128 3.6826 -0.4926 C 0 0 0 0 0 0 -5.6978 4.0012 0.7897 C 0 0 0 0 0 0 -4.8770 3.8084 1.9165 C 0 0 0 0 0 0 -3.5748 3.2948 1.7613 C 0 0 0 0 0 0 0.3232 4.2864 0.5941 H 0 0 0 0 0 0 1.8604 4.4853 -0.2371 H 0 0 0 0 0 0 0.4066 4.1537 -1.1667 H 0 0 0 0 0 0 4.7574 -1.7375 0.1572 H 0 0 0 0 0 0 3.2144 2.7954 0.1917 H 0 0 0 0 0 0 0.9290 0.2398 2.5419 H 0 0 0 0 0 0 -0.3011 -0.8856 4.3559 H 0 0 0 0 0 0 -2.6404 -3.0447 1.4416 H 0 0 0 0 0 0 -1.4084 -1.9128 -0.3856 H 0 0 0 0 0 0 -1.4359 -1.7554 6.1838 H 0 0 0 0 0 0 -1.9629 -3.3871 6.6022 H 0 0 0 0 0 0 -0.4830 -3.1594 5.6622 H 0 0 0 0 0 0 -1.1778 2.6222 1.2111 H 0 0 0 0 0 0 -3.5666 2.9450 -1.6486 H 0 0 0 0 0 0 -5.8387 3.8327 -1.3603 H 0 0 0 0 0 0 -6.6977 4.3937 0.9077 H 0 0 0 0 0 0 -5.2476 4.0528 2.9014 H 0 0 0 0 0 0 -2.9619 3.1507 2.6391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01078609 > 4_S_6_3_12_5 > 29.1755 > 9.02783e-05 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC01078609-716 $$$$ ZINC01079316 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 4.3627 -5.9141 -0.0499 C 0 0 0 0 0 0 4.9350 -4.6204 -0.1786 O 0 0 0 0 0 0 4.0923 -3.5264 -0.1418 C 0 0 0 0 0 0 2.6906 -3.6146 0.0372 C 0 0 0 0 0 0 1.9003 -2.4506 0.0746 C 0 0 0 0 0 0 2.4924 -1.1762 -0.0598 C 0 0 0 0 0 0 3.8901 -1.0870 -0.2374 C 0 0 0 0 0 0 4.6880 -2.2549 -0.2908 C 0 0 0 0 0 0 6.0982 -2.2518 -0.4571 N 0 0 0 0 0 0 6.9211 -1.2613 -0.8404 C 0 0 0 0 0 0 6.5518 -0.1570 -1.2331 O 0 0 0 0 0 0 8.3793 -1.6126 -0.8806 C 0 0 0 0 0 0 9.2189 -1.0519 -1.8632 C 0 0 0 0 0 0 10.5868 -1.3831 -1.8618 C 0 0 0 0 0 0 11.0671 -2.2518 -0.8678 C 0 0 0 0 0 0 10.2794 -2.7803 0.0882 N 0 0 0 0 0 0 8.9710 -2.4531 0.0848 C 0 0 0 0 0 0 1.6856 0.0451 -0.0092 C 0 0 0 0 0 0 2.1829 1.2549 0.2828 N 0 0 0 0 0 0 1.1761 2.2113 0.2403 C 0 0 0 0 0 0 1.3174 3.5929 0.4891 C 0 0 0 0 0 0 0.2151 4.4674 0.4167 C 0 0 0 0 0 0 -1.0603 3.9674 0.0912 C 0 0 0 0 0 0 -1.2329 2.5933 -0.1626 C 0 0 0 0 0 0 -0.1243 1.7295 -0.0875 C 0 0 0 0 0 0 -0.0552 -0.0083 -0.3543 S 0 0 0 0 0 0 5.1517 -6.6639 -0.1077 H 0 0 0 0 0 0 3.8635 -6.0356 0.9124 H 0 0 0 0 0 0 3.6547 -6.1191 -0.8541 H 0 0 0 0 0 0 2.1936 -4.5651 0.1532 H 0 0 0 0 0 0 0.8352 -2.5501 0.2217 H 0 0 0 0 0 0 4.3318 -0.1057 -0.3270 H 0 0 0 0 0 0 6.5144 -3.1579 -0.3077 H 0 0 0 0 0 0 8.8215 -0.3811 -2.6119 H 0 0 0 0 0 0 11.2559 -0.9752 -2.6049 H 0 0 0 0 0 0 12.1111 -2.5268 -0.8374 H 0 0 0 0 0 0 8.3814 -2.8889 0.8785 H 0 0 0 0 0 0 2.2968 3.9718 0.7369 H 0 0 0 0 0 0 0.3499 5.5224 0.6108 H 0 0 0 0 0 0 -1.9055 4.6408 0.0355 H 0 0 0 0 0 0 -2.2061 2.1984 -0.4145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC01079316 > -24.8847 > 0.000105854 > 1 > ZINC01079316-717 $$$$ ZINC01079781 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.0191 6.4074 3.6273 C 0 0 0 0 0 0 0.4240 5.8248 2.2711 C 0 0 0 0 0 0 0.1348 4.4390 2.2654 O 0 0 0 0 0 0 0.2337 3.7457 1.1189 C 0 0 0 0 0 0 0.5837 4.2246 0.0368 O 0 0 0 0 0 0 -0.2171 2.2832 1.2900 C 0 0 1 0 0 0 0.0042 1.9944 2.3173 H 0 0 0 0 0 0 -1.7303 2.0596 1.0270 C 0 0 2 0 0 0 -1.9240 1.0091 1.2522 H 0 0 0 0 0 0 -2.0941 2.2246 -0.4674 C 0 0 0 0 0 0 -1.1445 1.4347 -1.3693 C 0 0 0 0 0 0 0.0933 1.0646 -0.9762 C 0 0 0 0 0 0 0.6096 1.3671 0.3748 C 0 0 0 0 0 0 1.6588 0.8788 0.7957 O 0 0 0 0 0 0 -1.6107 1.1488 -2.6470 N 0 0 0 0 0 0 -2.7136 0.4553 -3.0046 C 0 0 0 0 0 0 -3.5292 -0.2344 -2.0769 C 0 0 0 0 0 0 -4.6583 -0.9532 -2.5174 C 0 0 0 0 0 0 -4.9750 -1.0000 -3.8887 C 0 0 0 0 0 0 -4.1542 -0.3349 -4.8196 C 0 0 0 0 0 0 -3.0262 0.3832 -4.3795 C 0 0 0 0 0 0 -2.2294 1.0031 -5.2842 F 0 0 0 0 0 0 -2.6343 2.8347 1.9869 C 0 0 0 0 0 0 -2.9589 2.2653 3.2377 C 0 0 0 0 0 0 -3.7742 2.9618 4.1505 C 0 0 0 0 0 0 -4.2707 4.2369 3.8214 C 0 0 0 0 0 0 -3.9496 4.8145 2.5789 C 0 0 0 0 0 0 -3.1353 4.1178 1.6654 C 0 0 0 0 0 0 -1.0455 6.2589 3.8117 H 0 0 0 0 0 0 0.5700 5.9308 4.4382 H 0 0 0 0 0 0 0.2213 7.4776 3.6667 H 0 0 0 0 0 0 1.4879 5.9806 2.0879 H 0 0 0 0 0 0 -0.1258 6.3260 1.4727 H 0 0 0 0 0 0 -3.1393 1.9698 -0.6352 H 0 0 0 0 0 0 -1.9942 3.2671 -0.7693 H 0 0 0 0 0 0 0.7485 0.5171 -1.6373 H 0 0 0 0 0 0 -0.9400 1.1885 -3.4054 H 0 0 0 0 0 0 -3.2931 -0.2323 -1.0237 H 0 0 0 0 0 0 -5.2782 -1.4733 -1.8010 H 0 0 0 0 0 0 -5.8403 -1.5520 -4.2272 H 0 0 0 0 0 0 -4.3828 -0.3751 -5.8741 H 0 0 0 0 0 0 -2.5793 1.2904 3.5077 H 0 0 0 0 0 0 -4.0164 2.5183 5.1054 H 0 0 0 0 0 0 -4.8949 4.7722 4.5221 H 0 0 0 0 0 0 -4.3258 5.7952 2.3261 H 0 0 0 0 0 0 -2.8928 4.5897 0.7253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01079781 > 6_S_4_13_8_7 > 8_S_23_6_10_9 > 32.5477 > 9.16462e-05 > 1 > 6_S_4_13_8_7 > 8_S_23_6_10_9 > 6_S_4_13_8_7 > 8_S_23_6_10_9 > ZINC01079781-718 $$$$ ZINC01079784 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.0406 -5.4238 -0.8711 C 0 0 0 0 0 0 1.4147 -4.4636 0.2609 C 0 0 0 0 0 0 1.4261 -3.1390 -0.2393 O 0 0 0 0 0 0 1.7234 -2.1267 0.5940 C 0 0 0 0 0 0 2.0178 -2.2531 1.7859 O 0 0 0 0 0 0 1.6792 -0.7526 -0.0979 C 0 0 2 0 0 0 1.7996 -0.9184 -1.1676 H 0 0 0 0 0 0 2.8163 0.1866 0.3932 C 0 0 2 0 0 0 2.7557 0.2415 1.4821 H 0 0 0 0 0 0 2.6406 1.6269 -0.1254 C 0 0 0 0 0 0 1.2375 2.1555 0.1459 C 0 0 0 0 0 0 0.1667 1.3409 0.2166 C 0 0 0 0 0 0 0.2774 -0.1246 0.0814 C 0 0 0 0 0 0 -0.7375 -0.8232 0.0478 O 0 0 0 0 0 0 1.1101 3.5333 0.2789 N 0 0 0 0 0 0 1.7309 4.3542 1.1547 C 0 0 0 0 0 0 2.5525 3.8867 2.2076 C 0 0 0 0 0 0 3.1574 4.7968 3.0970 C 0 0 0 0 0 0 2.9370 6.1799 2.9509 C 0 0 0 0 0 0 2.1020 6.6504 1.9192 C 0 0 0 0 0 0 1.4977 5.7411 1.0307 C 0 0 0 0 0 0 0.6783 6.2002 0.0530 F 0 0 0 0 0 0 4.2011 -0.3494 0.0373 C 0 0 0 0 0 0 4.5924 -0.4988 -1.3119 C 0 0 0 0 0 0 5.8689 -1.0013 -1.6303 C 0 0 0 0 0 0 6.7617 -1.3601 -0.6026 C 0 0 0 0 0 0 6.3763 -1.2171 0.7438 C 0 0 0 0 0 0 5.1004 -0.7136 1.0626 C 0 0 0 0 0 0 0.0540 -5.1890 -1.2714 H 0 0 0 0 0 0 1.7592 -5.3639 -1.6886 H 0 0 0 0 0 0 1.0217 -6.4538 -0.5153 H 0 0 0 0 0 0 2.3974 -4.7167 0.6617 H 0 0 0 0 0 0 0.6952 -4.5446 1.0771 H 0 0 0 0 0 0 3.4188 2.2764 0.2734 H 0 0 0 0 0 0 2.7755 1.6454 -1.2074 H 0 0 0 0 0 0 -0.8217 1.7381 0.3952 H 0 0 0 0 0 0 0.2638 3.9600 -0.0791 H 0 0 0 0 0 0 2.7183 2.8302 2.3539 H 0 0 0 0 0 0 3.7870 4.4307 3.8955 H 0 0 0 0 0 0 3.4000 6.8782 3.6337 H 0 0 0 0 0 0 1.9183 7.7084 1.8070 H 0 0 0 0 0 0 3.9169 -0.2306 -2.1110 H 0 0 0 0 0 0 6.1628 -1.1128 -2.6639 H 0 0 0 0 0 0 7.7404 -1.7471 -0.8467 H 0 0 0 0 0 0 7.0582 -1.4968 1.5337 H 0 0 0 0 0 0 4.8129 -0.6182 2.1001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01079784 > 6_R_4_13_8_7 > 8_S_23_6_10_9 > 33.116 > 3.93212e-05 > 1 > 6_R_4_13_8_7 > 8_S_23_6_10_9 > 6_R_4_13_8_7 > 8_S_23_6_10_9 > ZINC01079784-719 $$$$ ZINC01079787 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.6976 4.3100 -5.9954 C 0 0 0 0 0 0 2.2270 3.4485 -4.8462 C 0 0 0 0 0 0 2.2870 4.2323 -3.6685 O 0 0 0 0 0 0 2.7353 3.6725 -2.5313 C 0 0 0 0 0 0 3.0892 2.4962 -2.4119 O 0 0 0 0 0 0 2.7524 4.6574 -1.3487 C 0 0 1 0 0 0 2.0518 5.4594 -1.5778 H 0 0 0 0 0 0 2.3195 3.9810 -0.0178 C 0 0 1 0 0 0 2.9537 3.1047 0.1319 H 0 0 0 0 0 0 2.5510 4.8983 1.1986 C 0 0 0 0 0 0 3.9675 5.4594 1.2187 C 0 0 0 0 0 0 4.6722 5.6656 0.0891 C 0 0 0 0 0 0 4.1443 5.3232 -1.2460 C 0 0 0 0 0 0 4.7779 5.6239 -2.2596 O 0 0 0 0 0 0 4.4857 5.7870 2.4663 N 0 0 0 0 0 0 4.6453 4.9900 3.5460 C 0 0 0 0 0 0 4.4118 3.5947 3.5214 C 0 0 0 0 0 0 4.6137 2.8181 4.6797 C 0 0 0 0 0 0 5.0626 3.4256 5.8681 C 0 0 0 0 0 0 5.3188 4.8100 5.8930 C 0 0 0 0 0 0 5.1171 5.5857 4.7358 C 0 0 0 0 0 0 5.3861 6.9142 4.7617 F 0 0 0 0 0 0 0.8718 3.4976 -0.0606 C 0 0 0 0 0 0 0.5865 2.1184 0.0353 C 0 0 0 0 0 0 -0.7451 1.6627 -0.0123 C 0 0 0 0 0 0 -1.8007 2.5830 -0.1563 C 0 0 0 0 0 0 -1.5232 3.9596 -0.2552 C 0 0 0 0 0 0 -0.1917 4.4157 -0.2089 C 0 0 0 0 0 0 1.6418 3.7332 -6.9184 H 0 0 0 0 0 0 0.6990 4.6869 -5.7740 H 0 0 0 0 0 0 2.3493 5.1657 -6.1735 H 0 0 0 0 0 0 3.2204 3.0671 -5.0876 H 0 0 0 0 0 0 1.5741 2.5890 -4.6864 H 0 0 0 0 0 0 1.8785 5.7549 1.1443 H 0 0 0 0 0 0 2.2893 4.3842 2.1226 H 0 0 0 0 0 0 5.6696 6.0783 0.1250 H 0 0 0 0 0 0 5.0935 6.5958 2.5210 H 0 0 0 0 0 0 4.0892 3.1026 2.6165 H 0 0 0 0 0 0 4.4284 1.7537 4.6526 H 0 0 0 0 0 0 5.2186 2.8300 6.7564 H 0 0 0 0 0 0 5.6743 5.2820 6.7967 H 0 0 0 0 0 0 1.3884 1.4009 0.1359 H 0 0 0 0 0 0 -0.9558 0.6054 0.0585 H 0 0 0 0 0 0 -2.8221 2.2328 -0.1935 H 0 0 0 0 0 0 -2.3324 4.6664 -0.3681 H 0 0 0 0 0 0 0.0061 5.4746 -0.2891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01079787 > 6_S_4_13_8_7 > 8_R_23_6_10_9 > 33.116 > 8.27069e-05 > 1 > 6_S_4_13_8_7 > 8_R_23_6_10_9 > 6_S_4_13_8_7 > 8_R_23_6_10_9 > ZINC01079787-720 $$$$ ZINC01079790 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.8839 0.8729 1.3172 C 0 0 0 0 0 0 3.9622 1.8808 0.6262 C 0 0 0 0 0 0 2.6619 1.3279 0.5273 O 0 0 0 0 0 0 1.6826 2.0482 -0.0460 C 0 0 0 0 0 0 1.8245 3.1854 -0.5012 O 0 0 0 0 0 0 0.3385 1.2996 -0.0667 C 0 0 2 0 0 0 0.5620 0.2363 0.0187 H 0 0 0 0 0 0 -0.5413 1.5081 -1.3288 C 0 0 1 0 0 0 -1.3990 0.8462 -1.1956 H 0 0 0 0 0 0 -1.1582 2.9235 -1.4238 C 0 0 0 0 0 0 -1.7558 3.3734 -0.0895 C 0 0 0 0 0 0 -1.4115 2.8171 1.0918 C 0 0 0 0 0 0 -0.4479 1.7015 1.1876 C 0 0 0 0 0 0 -0.2824 1.0767 2.2356 O 0 0 0 0 0 0 -2.6579 4.4291 -0.1505 N 0 0 0 0 0 0 -3.8224 4.5034 -0.8312 C 0 0 0 0 0 0 -4.3976 3.4001 -1.5047 C 0 0 0 0 0 0 -5.6243 3.5405 -2.1834 C 0 0 0 0 0 0 -6.2934 4.7795 -2.1845 C 0 0 0 0 0 0 -5.7381 5.8752 -1.4961 C 0 0 0 0 0 0 -4.5125 5.7349 -0.8179 C 0 0 0 0 0 0 -3.9957 6.7885 -0.1392 F 0 0 0 0 0 0 0.1245 1.0204 -2.6156 C 0 0 0 0 0 0 0.9426 1.8709 -3.3940 C 0 0 0 0 0 0 1.5506 1.3940 -4.5711 C 0 0 0 0 0 0 1.3479 0.0629 -4.9809 C 0 0 0 0 0 0 0.5383 -0.7919 -4.2099 C 0 0 0 0 0 0 -0.0692 -0.3152 -3.0321 C 0 0 0 0 0 0 4.5235 0.6366 2.3187 H 0 0 0 0 0 0 4.9403 -0.0574 0.7516 H 0 0 0 0 0 0 5.8943 1.2710 1.4097 H 0 0 0 0 0 0 4.3405 2.1177 -0.3694 H 0 0 0 0 0 0 3.9271 2.8112 1.1950 H 0 0 0 0 0 0 -1.8791 2.9629 -2.2385 H 0 0 0 0 0 0 -0.3981 3.6600 -1.6811 H 0 0 0 0 0 0 -1.8472 3.1640 2.0170 H 0 0 0 0 0 0 -2.6238 5.1151 0.5943 H 0 0 0 0 0 0 -3.9151 2.4346 -1.4976 H 0 0 0 0 0 0 -6.0537 2.6935 -2.6994 H 0 0 0 0 0 0 -7.2348 4.8875 -2.7043 H 0 0 0 0 0 0 -6.2501 6.8258 -1.4816 H 0 0 0 0 0 0 1.1223 2.8927 -3.0932 H 0 0 0 0 0 0 2.1758 2.0513 -5.1579 H 0 0 0 0 0 0 1.8154 -0.3022 -5.8838 H 0 0 0 0 0 0 0.3842 -1.8149 -4.5212 H 0 0 0 0 0 0 -0.6846 -0.9853 -2.4493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01079790 > 6_R_4_13_8_7 > 8_R_23_6_10_9 > 32.8256 > 5.81313e-05 > 1 > 6_R_4_13_8_7 > 8_R_23_6_10_9 > 6_R_4_13_8_7 > 8_R_23_6_10_9 > ZINC01079790-721 $$$$ ZINC01079989 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.8493 -0.7025 -2.8288 C 0 0 0 0 0 0 7.3669 -0.8524 -1.5020 O 0 0 0 0 0 0 6.0899 -0.4178 -1.2219 C 0 0 0 0 0 0 5.6380 -0.5769 0.1024 C 0 0 0 0 0 0 4.3472 -0.1616 0.4807 C 0 0 0 0 0 0 3.4820 0.4231 -0.4665 C 0 0 0 0 0 0 3.9284 0.5882 -1.7953 C 0 0 0 0 0 0 5.2200 0.1716 -2.1722 C 0 0 0 0 0 0 2.0860 0.8789 -0.0471 C 0 0 2 0 0 0 1.9723 0.6545 1.0158 H 0 0 0 0 0 0 1.0067 0.0621 -0.7844 C 0 0 0 0 0 0 -0.4010 0.5502 -0.4573 C 0 0 0 0 0 0 -0.6425 1.8209 -0.0777 C 0 0 0 0 0 0 0.4226 2.8374 0.0226 C 0 0 0 0 0 0 0.1376 4.0163 0.2414 O 0 0 0 0 0 0 1.8855 2.4086 -0.2310 C 0 0 1 0 0 0 2.1019 2.6706 -1.2657 H 0 0 0 0 0 0 2.8297 3.2297 0.6655 C 0 0 0 0 0 0 3.1046 2.8865 1.8184 O 0 0 0 0 0 0 3.3128 4.3218 0.0509 O 0 0 0 0 0 0 4.1877 5.1780 0.7625 C 0 0 0 0 0 0 -1.4279 -0.3927 -0.4743 N 0 0 0 0 0 0 -1.5505 -1.5218 -1.2039 C 0 0 0 0 0 0 -0.9749 -1.6698 -2.4870 C 0 0 0 0 0 0 -1.1546 -2.8618 -3.2158 C 0 0 0 0 0 0 -1.9208 -3.9097 -2.6749 C 0 0 0 0 0 0 -2.5146 -3.7625 -1.4086 C 0 0 0 0 0 0 -2.3361 -2.5701 -0.6802 C 0 0 0 0 0 0 -2.0943 -5.0539 -3.3755 F 0 0 0 0 0 0 7.8795 0.3467 -3.1257 H 0 0 0 0 0 0 8.8661 -1.0907 -2.8876 H 0 0 0 0 0 0 7.2409 -1.2631 -3.5397 H 0 0 0 0 0 0 6.2930 -1.0213 0.8373 H 0 0 0 0 0 0 4.0304 -0.2886 1.5060 H 0 0 0 0 0 0 3.2839 1.0373 -2.5363 H 0 0 0 0 0 0 5.5202 0.3166 -3.1983 H 0 0 0 0 0 0 1.1158 -0.9971 -0.5448 H 0 0 0 0 0 0 1.1605 0.1670 -1.8574 H 0 0 0 0 0 0 -1.6408 2.1440 0.1778 H 0 0 0 0 0 0 3.6986 5.5802 1.6507 H 0 0 0 0 0 0 5.0871 4.6438 1.0720 H 0 0 0 0 0 0 4.4870 6.0134 0.1299 H 0 0 0 0 0 0 -2.2654 -0.1483 0.0366 H 0 0 0 0 0 0 -0.4124 -0.8686 -2.9385 H 0 0 0 0 0 0 -0.7122 -2.9724 -4.1944 H 0 0 0 0 0 0 -3.1065 -4.5674 -0.9991 H 0 0 0 0 0 0 -2.7958 -2.4762 0.2928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01079989 > 9_R_6_16_11_10 > 16_S_18_14_9_17 > 22.2151 > 7.72449e-05 > 1 > 9_R_6_16_11_10 > 16_S_18_14_9_17 > 9_R_6_16_11_10 > 16_S_18_14_9_17 > ZINC01079989-722 $$$$ ZINC01079996 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.5406 -1.6109 -4.5960 C 0 0 0 0 0 0 3.6552 -0.4633 -4.1041 C 0 0 0 0 0 0 3.4544 -0.5981 -2.7085 O 0 0 0 0 0 0 2.7029 0.3088 -2.0614 C 0 0 0 0 0 0 2.1491 1.2717 -2.5975 O 0 0 0 0 0 0 2.5929 0.0131 -0.5559 C 0 0 1 0 0 0 3.4007 -0.6731 -0.3017 H 0 0 0 0 0 0 2.6888 1.2421 0.3871 C 0 0 2 0 0 0 2.6733 0.8319 1.3986 H 0 0 0 0 0 0 1.4498 2.1664 0.3267 C 0 0 0 0 0 0 0.1415 1.3725 0.3563 C 0 0 0 0 0 0 0.0763 0.0586 0.0510 C 0 0 0 0 0 0 1.2725 -0.7280 -0.3132 C 0 0 0 0 0 0 1.2373 -1.9552 -0.4052 O 0 0 0 0 0 0 -1.0055 2.0918 0.6759 N 0 0 0 0 0 0 -1.2163 2.8824 1.7510 C 0 0 0 0 0 0 -2.3097 3.7735 1.7216 C 0 0 0 0 0 0 -2.5870 4.6029 2.8264 C 0 0 0 0 0 0 -1.7776 4.5378 3.9767 C 0 0 0 0 0 0 -0.6956 3.6397 4.0226 C 0 0 0 0 0 0 -0.4187 2.8124 2.9176 C 0 0 0 0 0 0 0.0746 3.5669 5.1333 F 0 0 0 0 0 0 4.0261 1.9760 0.2865 C 0 0 0 0 0 0 4.2358 3.0042 -0.6608 C 0 0 0 0 0 0 5.4799 3.6592 -0.7388 C 0 0 0 0 0 0 6.5260 3.2926 0.1283 C 0 0 0 0 0 0 6.3271 2.2678 1.0722 C 0 0 0 0 0 0 5.0832 1.6120 1.1496 C 0 0 0 0 0 0 4.7128 -1.5353 -5.6695 H 0 0 0 0 0 0 5.5107 -1.5972 -4.0988 H 0 0 0 0 0 0 4.0746 -2.5765 -4.3981 H 0 0 0 0 0 0 2.6940 -0.4805 -4.6200 H 0 0 0 0 0 0 4.1273 0.4965 -4.3193 H 0 0 0 0 0 0 1.4395 2.7387 -0.6001 H 0 0 0 0 0 0 1.5061 2.9085 1.1213 H 0 0 0 0 0 0 -0.8636 -0.4723 0.0735 H 0 0 0 0 0 0 -1.8645 1.7529 0.2645 H 0 0 0 0 0 0 -2.9372 3.8386 0.8441 H 0 0 0 0 0 0 -3.4199 5.2897 2.7911 H 0 0 0 0 0 0 -1.9848 5.1704 4.8275 H 0 0 0 0 0 0 0.4051 2.1184 2.9859 H 0 0 0 0 0 0 3.4510 3.2951 -1.3436 H 0 0 0 0 0 0 5.6308 4.4427 -1.4671 H 0 0 0 0 0 0 7.4802 3.7957 0.0681 H 0 0 0 0 0 0 7.1295 1.9837 1.7374 H 0 0 0 0 0 0 4.9480 0.8254 1.8779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01079996 > 6_S_4_13_8_7 > 8_S_23_6_10_9 > 30.078 > 8.40495e-05 > 1 > 6_S_4_13_8_7 > 8_S_23_6_10_9 > 6_S_4_13_8_7 > 8_S_23_6_10_9 > ZINC01079996-723 $$$$ ZINC01079997 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.3773 -9.6941 -0.6232 C 0 0 0 0 0 0 -0.0612 -8.6321 -1.6346 C 0 0 0 0 0 0 -0.2634 -7.4038 -0.9595 O 0 0 0 0 0 0 -0.6457 -6.3247 -1.6648 C 0 0 0 0 0 0 -0.8658 -6.3135 -2.8790 O 0 0 0 0 0 0 -0.8060 -5.0680 -0.7899 C 0 0 2 0 0 0 -0.9701 -5.3998 0.2344 H 0 0 0 0 0 0 -2.0098 -4.1921 -1.2324 C 0 0 2 0 0 0 -1.8692 -3.9522 -2.2886 H 0 0 0 0 0 0 -2.0640 -2.8451 -0.4816 C 0 0 0 0 0 0 -0.7175 -2.1418 -0.4359 C 0 0 0 0 0 0 0.4487 -2.8041 -0.5986 C 0 0 0 0 0 0 0.5147 -4.2663 -0.7756 C 0 0 0 0 0 0 1.6064 -4.8356 -0.8353 O 0 0 0 0 0 0 -0.8290 -0.7609 -0.2893 N 0 0 0 0 0 0 0.0613 0.1252 0.2121 C 0 0 0 0 0 0 1.0774 -0.2448 1.1249 C 0 0 0 0 0 0 1.9664 0.7214 1.6358 C 0 0 0 0 0 0 1.8412 2.0691 1.2488 C 0 0 0 0 0 0 0.8215 2.4493 0.3577 C 0 0 0 0 0 0 -0.0669 1.4826 -0.1519 C 0 0 0 0 0 0 0.6925 3.7460 -0.0082 F 0 0 0 0 0 0 -3.3414 -4.9282 -1.0988 C 0 0 0 0 0 0 -3.7948 -5.3772 0.1618 C 0 0 0 0 0 0 -5.0205 -6.0615 0.2739 C 0 0 0 0 0 0 -5.8002 -6.3035 -0.8730 C 0 0 0 0 0 0 -5.3523 -5.8615 -2.1324 C 0 0 0 0 0 0 -4.1272 -5.1764 -2.2448 C 0 0 0 0 0 0 -0.3809 -9.8381 0.1467 H 0 0 0 0 0 0 0.5429 -10.6526 -1.1149 H 0 0 0 0 0 0 1.3065 -9.4045 -0.1318 H 0 0 0 0 0 0 -0.9841 -8.9394 -2.1291 H 0 0 0 0 0 0 0.7004 -8.5091 -2.4061 H 0 0 0 0 0 0 -2.3696 -3.0083 0.5526 H 0 0 0 0 0 0 -2.8234 -2.2029 -0.9308 H 0 0 0 0 0 0 1.3918 -2.2794 -0.6197 H 0 0 0 0 0 0 -1.7439 -0.3699 -0.4703 H 0 0 0 0 0 0 1.1768 -1.2666 1.4599 H 0 0 0 0 0 0 2.7403 0.4287 2.3303 H 0 0 0 0 0 0 2.5192 2.8148 1.6378 H 0 0 0 0 0 0 -0.8394 1.7984 -0.8368 H 0 0 0 0 0 0 -3.2058 -5.2016 1.0500 H 0 0 0 0 0 0 -5.3623 -6.4028 1.2403 H 0 0 0 0 0 0 -6.7396 -6.8302 -0.7877 H 0 0 0 0 0 0 -5.9466 -6.0511 -3.0145 H 0 0 0 0 0 0 -3.7897 -4.8514 -3.2188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01079997 > 6_R_4_13_8_7 > 8_S_23_6_10_9 > 27.6541 > 6.84055e-05 > 1 > 6_R_4_13_8_7 > 8_S_23_6_10_9 > 6_R_4_13_8_7 > 8_S_23_6_10_9 > ZINC01079997-724 $$$$ ZINC01079998 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.2076 5.4162 -6.5558 C 0 0 0 0 0 0 3.4651 4.5045 -5.3535 C 0 0 0 0 0 0 3.3424 5.2611 -4.1629 O 0 0 0 0 0 0 3.5361 4.6544 -2.9788 C 0 0 0 0 0 0 3.8000 3.4580 -2.8302 O 0 0 0 0 0 0 3.3785 5.6137 -1.7857 C 0 0 1 0 0 0 2.7865 6.4639 -2.1219 H 0 0 0 0 0 0 2.6564 4.9426 -0.5849 C 0 0 1 0 0 0 3.2067 4.0337 -0.3325 H 0 0 0 0 0 0 2.6807 5.8327 0.6734 C 0 0 0 0 0 0 4.0860 6.3334 0.9912 C 0 0 0 0 0 0 5.0246 6.4731 0.0338 C 0 0 0 0 0 0 4.7595 6.1823 -1.3886 C 0 0 0 0 0 0 5.6052 6.4493 -2.2445 O 0 0 0 0 0 0 4.3996 6.5568 2.3311 N 0 0 0 0 0 0 3.5985 6.9331 3.3527 C 0 0 0 0 0 0 3.9789 6.5719 4.6627 C 0 0 0 0 0 0 3.1937 6.9538 5.7684 C 0 0 0 0 0 0 2.0262 7.7159 5.5730 C 0 0 0 0 0 0 1.6512 8.1018 4.2733 C 0 0 0 0 0 0 2.4359 7.7175 3.1692 C 0 0 0 0 0 0 0.5399 8.8517 4.0861 F 0 0 0 0 0 0 1.2247 4.5339 -0.9254 C 0 0 0 0 0 0 0.8530 3.1727 -0.8871 C 0 0 0 0 0 0 -0.4625 2.7853 -1.2073 C 0 0 0 0 0 0 -1.4156 3.7566 -1.5681 C 0 0 0 0 0 0 -1.0513 5.1157 -1.6106 C 0 0 0 0 0 0 0.2643 5.5035 -1.2915 C 0 0 0 0 0 0 3.2970 4.8610 -7.4894 H 0 0 0 0 0 0 2.2061 5.8447 -6.5145 H 0 0 0 0 0 0 3.9248 6.2369 -6.5837 H 0 0 0 0 0 0 4.4650 4.0721 -5.4155 H 0 0 0 0 0 0 2.7500 3.6804 -5.3442 H 0 0 0 0 0 0 2.0436 6.6990 0.5013 H 0 0 0 0 0 0 2.2614 5.2876 1.5209 H 0 0 0 0 0 0 6.0234 6.8023 0.2789 H 0 0 0 0 0 0 5.3839 6.5715 2.5616 H 0 0 0 0 0 0 4.8696 5.9831 4.8298 H 0 0 0 0 0 0 3.4864 6.6617 6.7663 H 0 0 0 0 0 0 1.4198 8.0135 6.4160 H 0 0 0 0 0 0 2.1408 8.0572 2.1900 H 0 0 0 0 0 0 1.5776 2.4166 -0.6200 H 0 0 0 0 0 0 -0.7389 1.7414 -1.1783 H 0 0 0 0 0 0 -2.4246 3.4587 -1.8140 H 0 0 0 0 0 0 -1.7817 5.8616 -1.8889 H 0 0 0 0 0 0 0.5295 6.5498 -1.3310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01079998 > 6_S_4_13_8_7 > 8_R_23_6_10_9 > 29.9312 > 8.32136e-05 > 1 > 6_S_4_13_8_7 > 8_R_23_6_10_9 > 6_S_4_13_8_7 > 8_R_23_6_10_9 > ZINC01079998-725 $$$$ ZINC01079999 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.4327 4.0554 4.0908 C 0 0 0 0 0 0 -4.3285 2.7295 3.3334 C 0 0 0 0 0 0 -3.7806 2.9764 2.0515 O 0 0 0 0 0 0 -3.7420 1.9846 1.1461 C 0 0 0 0 0 0 -4.1536 0.8379 1.3417 O 0 0 0 0 0 0 -3.1988 2.4644 -0.2117 C 0 0 2 0 0 0 -2.5671 3.3321 -0.0219 H 0 0 0 0 0 0 -4.3019 2.8675 -1.2243 C 0 0 1 0 0 0 -3.7744 3.2499 -2.1004 H 0 0 0 0 0 0 -5.1058 1.6509 -1.7419 C 0 0 0 0 0 0 -4.1964 0.5038 -2.1683 C 0 0 0 0 0 0 -2.9202 0.3865 -1.7315 C 0 0 0 0 0 0 -2.3046 1.3792 -0.8277 C 0 0 0 0 0 0 -1.0979 1.3788 -0.5828 O 0 0 0 0 0 0 -4.8395 -0.4196 -2.9890 N 0 0 0 0 0 0 -4.3159 -1.2699 -3.9004 C 0 0 0 0 0 0 -5.0766 -2.4001 -4.2680 C 0 0 0 0 0 0 -4.5918 -3.3092 -5.2290 C 0 0 0 0 0 0 -3.3443 -3.0868 -5.8423 C 0 0 0 0 0 0 -2.5873 -1.9522 -5.4986 C 0 0 0 0 0 0 -3.0718 -1.0455 -4.5364 C 0 0 0 0 0 0 -1.3955 -1.7289 -6.1002 F 0 0 0 0 0 0 -5.1701 4.0335 -0.7486 C 0 0 0 0 0 0 -6.3317 3.8234 0.0305 C 0 0 0 0 0 0 -7.1038 4.9164 0.4690 C 0 0 0 0 0 0 -6.7232 6.2290 0.1330 C 0 0 0 0 0 0 -5.5675 6.4474 -0.6398 C 0 0 0 0 0 0 -4.7943 5.3546 -1.0769 C 0 0 0 0 0 0 -3.4519 4.5159 4.2106 H 0 0 0 0 0 0 -5.0716 4.7593 3.5565 H 0 0 0 0 0 0 -4.8562 3.9037 5.0835 H 0 0 0 0 0 0 -5.3170 2.2774 3.2375 H 0 0 0 0 0 0 -3.6951 2.0265 3.8762 H 0 0 0 0 0 0 -5.7451 1.9558 -2.5721 H 0 0 0 0 0 0 -5.7624 1.2619 -0.9637 H 0 0 0 0 0 0 -2.3044 -0.4555 -2.0083 H 0 0 0 0 0 0 -5.8496 -0.3811 -2.9892 H 0 0 0 0 0 0 -6.0346 -2.5879 -3.8045 H 0 0 0 0 0 0 -5.1767 -4.1774 -5.4955 H 0 0 0 0 0 0 -2.9668 -3.7789 -6.5809 H 0 0 0 0 0 0 -2.4809 -0.1705 -4.3141 H 0 0 0 0 0 0 -6.6360 2.8271 0.3141 H 0 0 0 0 0 0 -7.9877 4.7471 1.0666 H 0 0 0 0 0 0 -7.3154 7.0675 0.4698 H 0 0 0 0 0 0 -5.2717 7.4545 -0.8959 H 0 0 0 0 0 0 -3.9063 5.5396 -1.6643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01079999 > 6_R_4_13_8_7 > 8_R_23_6_10_9 > 26.7964 > 9.80357e-05 > 1 > 6_R_4_13_8_7 > 8_R_23_6_10_9 > 6_R_4_13_8_7 > 8_R_23_6_10_9 > ZINC01079999-726 $$$$ ZINC01080787 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.4697 -2.2979 0.2595 C 0 0 0 0 0 0 1.4012 -0.7809 0.2025 C 0 0 0 0 0 0 2.6029 -0.0476 0.0786 C 0 0 0 0 0 0 2.5812 1.3589 0.0273 C 0 0 0 0 0 0 1.3434 2.0255 0.0966 C 0 0 0 0 0 0 0.1350 1.3138 0.2259 C 0 0 0 0 0 0 0.1589 -0.0965 0.2723 C 0 0 0 0 0 0 -1.1546 -0.8429 0.4337 C 0 0 0 0 0 0 -1.3572 -1.2353 1.8160 N 0 0 0 0 0 0 -2.3047 -2.0774 2.2326 C 0 0 0 0 0 0 -3.1148 -2.6051 1.4732 O 0 0 0 0 0 0 -2.3197 -2.3451 3.6836 C 0 0 0 0 0 0 -3.1445 -3.1388 4.4328 C 0 0 0 0 0 0 -2.7058 -3.0258 5.7821 C 0 0 0 0 0 0 -1.6418 -2.1696 5.7604 C 0 0 0 0 0 0 -1.3922 -1.7455 4.4904 O 0 0 0 0 0 0 1.3120 3.4958 0.0517 C 0 0 0 0 0 0 1.7995 4.3052 -1.0909 C 0 0 0 0 0 0 2.2970 3.7114 -2.2747 C 0 0 0 0 0 0 2.7519 4.5147 -3.3385 C 0 0 0 0 0 0 2.7087 5.9174 -3.2324 C 0 0 0 0 0 0 2.2031 6.5179 -2.0636 C 0 0 0 0 0 0 1.7442 5.7171 -0.9941 C 0 0 0 0 0 0 1.1816 6.3457 0.2508 C 0 0 0 0 0 0 1.1299 7.5693 0.3830 O 0 0 0 0 0 0 0.7398 5.4673 1.1885 N 0 0 0 0 0 0 0.8096 4.0879 1.0892 N 0 0 0 0 0 0 0.1548 5.9662 2.4304 C 0 0 0 0 0 0 0.9762 -2.7360 -0.6084 H 0 0 0 0 0 0 2.5013 -2.6506 0.2680 H 0 0 0 0 0 0 0.9855 -2.6750 1.1605 H 0 0 0 0 0 0 3.5524 -0.5610 0.0268 H 0 0 0 0 0 0 3.5045 1.9143 -0.0588 H 0 0 0 0 0 0 -0.8025 1.8482 0.2927 H 0 0 0 0 0 0 -1.9874 -0.2131 0.1165 H 0 0 0 0 0 0 -1.1719 -1.7179 -0.2182 H 0 0 0 0 0 0 -0.7378 -0.8550 2.5157 H 0 0 0 0 0 0 -3.9636 -3.7258 4.0425 H 0 0 0 0 0 0 -3.1170 -3.5094 6.6566 H 0 0 0 0 0 0 -0.9813 -1.7741 6.5192 H 0 0 0 0 0 0 2.3308 2.6372 -2.3825 H 0 0 0 0 0 0 3.1322 4.0538 -4.2388 H 0 0 0 0 0 0 3.0566 6.5343 -4.0488 H 0 0 0 0 0 0 2.1620 7.5958 -1.9872 H 0 0 0 0 0 0 -0.7134 6.5921 2.2191 H 0 0 0 0 0 0 -0.1695 5.1569 3.0860 H 0 0 0 0 0 0 0.8805 6.5692 2.9780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 17 27 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01080787 > 30.4763 > 6.23011e-05 > 1 > ZINC01080787-727 $$$$ ZINC01081028 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.4137 1.2059 -0.0727 C 0 0 0 0 0 0 -0.2521 -0.3195 -0.1421 C 0 0 2 0 0 0 -1.2311 -0.7509 -0.3588 H 0 0 0 0 0 0 0.2161 -0.9050 1.2060 C 0 0 0 0 0 0 0.3271 -2.4437 1.1879 C 0 0 0 0 0 0 0.9671 -2.9795 -0.0740 C 0 0 0 0 0 0 1.0990 -2.1754 -1.1761 C 0 0 0 0 0 0 1.7571 -3.0303 -2.5335 S 0 0 0 0 0 0 1.8624 -4.5231 -1.6211 C 0 0 0 0 0 0 1.4321 -4.3231 -0.3201 C 0 0 0 0 0 0 1.4246 -5.4367 0.6836 C 0 0 0 0 0 0 1.1231 -6.5880 0.3659 O 0 0 0 0 0 0 1.9022 -5.0844 1.8876 N 0 0 0 0 0 0 2.0133 -5.8512 3.0785 C 0 0 0 0 0 0 1.3003 -7.0536 3.3070 C 0 0 0 0 0 0 1.4488 -7.7472 4.5237 C 0 0 0 0 0 0 2.3018 -7.2460 5.5246 C 0 0 0 0 0 0 3.0050 -6.0463 5.3089 C 0 0 0 0 0 0 2.8580 -5.3511 4.0931 C 0 0 0 0 0 0 2.2797 -5.7086 -2.1469 N 0 0 0 0 0 0 2.9853 -5.9499 -3.2664 C 0 0 0 0 0 0 3.3583 -5.0893 -4.0612 O 0 0 0 0 0 0 3.2626 -7.3958 -3.5569 C 0 0 0 0 0 0 3.3393 -7.8492 -4.8885 C 0 0 0 0 0 0 3.6263 -9.2050 -5.1335 C 0 0 0 0 0 0 3.8406 -10.0550 -4.0359 C 0 0 0 0 0 0 3.7885 -9.6320 -2.7588 N 0 0 0 0 0 0 3.5141 -8.3311 -2.5311 C 0 0 0 0 0 0 0.7033 -0.7392 -1.2759 C 0 0 0 0 0 0 0.5327 1.6979 0.1543 H 0 0 0 0 0 0 -0.7761 1.6050 -1.0207 H 0 0 0 0 0 0 -1.1304 1.4919 0.6978 H 0 0 0 0 0 0 1.1964 -0.4868 1.4394 H 0 0 0 0 0 0 -0.4470 -0.5944 2.0143 H 0 0 0 0 0 0 0.8676 -2.7473 2.0820 H 0 0 0 0 0 0 -0.6735 -2.8678 1.2831 H 0 0 0 0 0 0 2.2564 -4.1428 1.9306 H 0 0 0 0 0 0 0.6283 -7.4628 2.5672 H 0 0 0 0 0 0 0.9046 -8.6661 4.6877 H 0 0 0 0 0 0 2.4149 -7.7812 6.4568 H 0 0 0 0 0 0 3.6592 -5.6599 6.0772 H 0 0 0 0 0 0 3.4089 -4.4331 3.9478 H 0 0 0 0 0 0 2.0245 -6.5173 -1.5950 H 0 0 0 0 0 0 3.1768 -7.1696 -5.7133 H 0 0 0 0 0 0 3.6859 -9.5850 -6.1425 H 0 0 0 0 0 0 4.0640 -11.1008 -4.1875 H 0 0 0 0 0 0 3.4943 -8.0360 -1.4918 H 0 0 0 0 0 0 0.2409 -0.5454 -2.2447 H 0 0 0 0 0 0 1.6076 -0.1302 -1.2426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01081028 > 2_R_29_4_1_3 > -1.40522 > 4.20109e-05 > 1 > 2_R_29_4_1_3 > 2_R_29_4_1_3 > ZINC01081028-728 $$$$ ZINC01081678 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.3035 6.5527 -7.7482 C 0 0 0 0 0 0 -1.2520 7.9579 -7.6848 C 0 0 0 0 0 0 -0.9941 8.5987 -6.4569 C 0 0 0 0 0 0 -0.7937 7.8433 -5.2800 C 0 0 0 0 0 0 -0.8319 6.4290 -5.3567 C 0 0 0 0 0 0 -1.0908 5.7890 -6.5850 C 0 0 0 0 0 0 -0.5068 8.5486 -3.9833 C 0 0 0 0 0 0 0.0416 9.6500 -3.9801 O 0 0 0 0 0 0 -0.9327 7.8977 -2.8890 N 0 0 0 0 0 0 -0.8479 8.2486 -1.5765 C 0 0 0 0 0 0 -0.9386 7.3882 -0.4985 C 0 0 0 0 0 0 -0.9228 8.0586 0.7822 C 0 0 0 0 0 0 -0.7368 9.4181 0.6476 C 0 0 0 0 0 0 -0.6313 9.8903 -1.0214 S 0 0 0 0 0 0 -0.6030 10.4758 1.7009 C 0 0 0 0 0 0 0.1477 10.0019 2.9514 C 0 0 0 0 0 0 -0.7262 9.1788 3.9123 C 0 0 0 0 0 0 -1.7128 8.2165 3.2269 C 0 0 0 0 0 0 -1.0929 7.3549 2.1156 C 0 0 0 0 0 0 -1.0609 5.9053 -0.6941 C 0 0 0 0 0 0 -1.7443 5.4321 -1.6038 O 0 0 0 0 0 0 -0.2466 5.2007 0.1084 N 0 0 0 0 0 0 -0.1355 3.8009 0.2757 C 0 0 0 0 0 0 0.9840 3.3698 1.0183 C 0 0 0 0 0 0 1.1725 1.9960 1.2529 C 0 0 0 0 0 0 0.2299 1.0894 0.7458 C 0 0 0 0 0 0 -0.8614 1.5989 0.0261 C 0 0 0 0 0 0 -1.0392 2.9150 -0.1932 N 0 0 0 0 0 0 -1.5006 6.0610 -8.6898 H 0 0 0 0 0 0 -1.4077 8.5463 -8.5775 H 0 0 0 0 0 0 -0.9503 9.6784 -6.4152 H 0 0 0 0 0 0 -0.6590 5.8185 -4.4816 H 0 0 0 0 0 0 -1.1228 4.7100 -6.6346 H 0 0 0 0 0 0 -1.3570 6.9965 -3.0673 H 0 0 0 0 0 0 -1.5853 10.8678 1.9671 H 0 0 0 0 0 0 -0.0577 11.3204 1.2771 H 0 0 0 0 0 0 0.5224 10.8698 3.4956 H 0 0 0 0 0 0 1.0320 9.4368 2.6532 H 0 0 0 0 0 0 -1.2989 9.8579 4.5456 H 0 0 0 0 0 0 -0.0761 8.6223 4.5886 H 0 0 0 0 0 0 -2.5750 8.7581 2.8343 H 0 0 0 0 0 0 -2.1147 7.5575 3.9976 H 0 0 0 0 0 0 -1.7538 6.4963 1.9898 H 0 0 0 0 0 0 -0.1402 6.9515 2.4597 H 0 0 0 0 0 0 0.3591 5.7621 0.6805 H 0 0 0 0 0 0 1.7084 4.0724 1.4029 H 0 0 0 0 0 0 2.0269 1.6447 1.8128 H 0 0 0 0 0 0 0.3366 0.0260 0.9019 H 0 0 0 0 0 0 -1.6118 0.9363 -0.3793 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 M END > ZINC01081678 > -6.12935 > 5.757e-05 > 1 > ZINC01081678-729 $$$$ ZINC01084872 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -6.3239 13.6527 -1.1057 C 0 0 0 0 0 0 -5.1455 12.9352 -0.4379 C 0 0 0 0 0 0 -4.9125 11.2667 -1.1209 S 0 0 0 0 0 0 -3.4907 10.6684 -0.2236 C 0 0 0 0 0 0 -3.0461 9.4714 -0.6016 N 0 0 0 0 0 0 -1.9823 9.0267 0.0956 C 0 0 0 0 0 0 -1.3969 9.7976 1.1245 C 0 0 0 0 0 0 -1.9284 11.0074 1.4375 N 0 0 0 0 0 0 -2.9971 11.4471 0.7533 N 0 0 0 0 0 0 -0.2116 9.3348 1.8704 C 0 0 0 0 0 0 0.8173 10.2388 2.2231 C 0 0 0 0 0 0 1.9656 9.7992 2.9088 C 0 0 0 0 0 0 2.0988 8.4426 3.2539 C 0 0 0 0 0 0 1.0810 7.5321 2.9168 C 0 0 0 0 0 0 -0.0671 7.9687 2.2258 C 0 0 0 0 0 0 -1.0398 7.0715 1.9722 N 0 0 0 0 0 0 -1.4831 6.7747 0.6103 C 0 0 1 0 0 0 -2.5376 6.5038 0.6959 H 0 0 0 0 0 0 -1.4526 7.8280 -0.3067 O 0 0 0 0 0 0 -0.7469 5.5799 0.0205 C 0 0 0 0 0 0 -1.4152 4.4596 -0.3272 C 0 0 0 0 0 0 -0.9789 3.1967 -0.8426 C 0 0 0 0 0 0 -1.6700 2.1591 -1.4068 C 0 0 0 0 0 0 -0.7115 1.1639 -1.7455 C 0 0 0 0 0 0 0.4996 1.6673 -1.3673 C 0 0 0 0 0 0 0.3524 2.9031 -0.8191 O 0 0 0 0 0 0 0.7562 5.7618 -0.1262 C 0 0 0 0 0 0 -6.1638 13.7554 -2.1794 H 0 0 0 0 0 0 -7.2539 13.1035 -0.9565 H 0 0 0 0 0 0 -6.4567 14.6523 -0.6913 H 0 0 0 0 0 0 -5.3153 12.8607 0.6369 H 0 0 0 0 0 0 -4.2291 13.5092 -0.5809 H 0 0 0 0 0 0 0.7287 11.2826 1.9576 H 0 0 0 0 0 0 2.7441 10.5030 3.1671 H 0 0 0 0 0 0 2.9779 8.0996 3.7800 H 0 0 0 0 0 0 1.1845 6.4921 3.1915 H 0 0 0 0 0 0 -1.8110 7.1933 2.6144 H 0 0 0 0 0 0 -2.4840 4.4885 -0.1786 H 0 0 0 0 0 0 -2.7386 2.1217 -1.5595 H 0 0 0 0 0 0 -0.8850 0.2038 -2.2094 H 0 0 0 0 0 0 1.5153 1.3016 -1.4133 H 0 0 0 0 0 0 1.1715 5.1543 -0.9276 H 0 0 0 0 0 0 0.9903 6.7992 -0.3650 H 0 0 0 0 0 0 1.2596 5.5046 0.8047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01084872 > 17_S_19_16_20_18 > 23.0516 > 0.00011693 > 1 > 17_S_19_16_20_18 > 17_S_19_16_20_18 > ZINC01084872-730 $$$$ ZINC01085154 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -1.0741 1.8252 -0.7859 C 0 0 0 0 0 0 -1.3653 3.2031 -0.7825 C 0 0 0 0 0 0 -0.4447 4.1336 -0.2442 C 0 0 0 0 0 0 0.7771 3.6530 0.2847 C 0 0 0 0 0 0 1.0663 2.2751 0.2812 C 0 0 0 0 0 0 0.1398 1.3481 -0.2401 C 0 0 0 0 0 0 0.4724 -0.1165 -0.2454 C 0 0 0 0 0 0 1.6360 -0.4933 -0.3712 O 0 0 0 0 0 0 -0.5769 -0.9231 -0.0132 N 0 0 0 0 0 0 -0.6331 -2.3423 0.0311 C 0 0 0 0 0 0 -1.7629 -2.9271 0.6435 C 0 0 0 0 0 0 -1.8953 -4.3279 0.7093 C 0 0 0 0 0 0 -0.9025 -5.1571 0.1560 C 0 0 0 0 0 0 0.2216 -4.5843 -0.4663 C 0 0 0 0 0 0 0.3569 -3.1839 -0.5335 C 0 0 0 0 0 0 -1.0671 -6.8717 0.2362 Cl 0 0 0 0 0 0 -0.7386 5.5357 -0.2459 N 0 0 0 0 0 0 -0.5615 6.3531 0.8099 C 0 0 0 0 0 0 -0.1529 6.0383 1.9280 O 0 0 0 0 0 0 -0.9577 7.7911 0.4794 C 0 0 1 0 0 0 -1.7670 8.1107 1.1368 H 0 0 0 0 0 0 0.2128 8.8164 0.4319 C 0 0 1 0 0 0 0.8779 8.8365 1.2968 H 0 0 0 0 0 0 0.8824 8.4722 -0.9097 C 0 0 0 0 0 0 -0.4154 8.6795 -1.7095 C 0 0 1 0 0 0 -0.3212 8.5750 -2.7917 H 0 0 0 0 0 0 -1.3913 7.6962 -0.9991 C 0 0 1 0 0 0 -2.4378 7.9633 -1.1502 H 0 0 0 0 0 0 -1.1839 6.2167 -1.3191 C 0 0 0 0 0 0 -1.4164 5.7605 -2.4390 O 0 0 0 0 0 0 -0.7694 10.0720 -1.2253 C 0 0 0 0 0 0 -0.3937 10.1539 0.0549 C 0 0 0 0 0 0 -1.7860 1.1440 -1.2289 H 0 0 0 0 0 0 -2.2992 3.5399 -1.2103 H 0 0 0 0 0 0 1.5072 4.3353 0.6971 H 0 0 0 0 0 0 2.0072 1.9257 0.6839 H 0 0 0 0 0 0 -1.4299 -0.4331 0.1996 H 0 0 0 0 0 0 -2.5363 -2.3092 1.0759 H 0 0 0 0 0 0 -2.7587 -4.7697 1.1845 H 0 0 0 0 0 0 0.9816 -5.2204 -0.8955 H 0 0 0 0 0 0 1.2273 -2.7800 -1.0292 H 0 0 0 0 0 0 1.6680 9.1803 -1.1856 H 0 0 0 0 0 0 1.3074 7.4690 -0.9705 H 0 0 0 0 0 0 -1.2608 10.8277 -1.8222 H 0 0 0 0 0 0 -0.5123 10.9909 0.7289 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 17 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 31 32 2 0 0 0 31 44 1 0 0 0 32 45 1 0 0 0 M END > ZINC01085154 > 20_S_18_27_22_21 > 22_S_20_32_24_23 > 25_R_27_31_24_26 > 27_R_29_20_25_28 > 93.8994 > 0.000112972 > 1 > 20_S_18_27_22_21 > 22_S_20_32_24_23 > 25_R_27_31_24_26 > 27_R_29_20_25_28 > 20_S_18_27_22_21 > 22_S_20_32_24_23 > 25_R_27_31_24_26 > 27_R_29_20_25_28 > ZINC01085154-731 $$$$ ZINC01085388 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.1272 16.5652 -0.2649 C 0 0 0 0 0 0 1.5078 15.4995 0.6325 C 0 0 0 0 0 0 0.8881 15.8572 1.6330 O 0 0 0 0 0 0 1.6891 14.0708 0.2443 C 0 0 0 0 0 0 1.1279 13.0588 1.0541 C 0 0 0 0 0 0 1.2806 11.7004 0.7160 C 0 0 0 0 0 0 1.9974 11.3234 -0.4384 C 0 0 0 0 0 0 2.5615 12.3340 -1.2529 C 0 0 0 0 0 0 2.4082 13.6929 -0.9138 C 0 0 0 0 0 0 2.1018 9.9311 -0.7030 N 0 0 0 0 0 0 2.7073 9.2670 -1.7032 C 0 0 0 0 0 0 3.3212 9.7890 -2.6311 O 0 0 0 0 0 0 2.5994 7.7409 -1.6433 C 0 0 0 0 0 0 1.8488 7.3675 -0.4899 O 0 0 0 0 0 0 1.6285 6.0305 -0.2397 C 0 0 0 0 0 0 2.1065 4.9855 -1.0667 C 0 0 0 0 0 0 1.8384 3.6434 -0.7417 C 0 0 0 0 0 0 1.0919 3.3266 0.4095 C 0 0 0 0 0 0 0.8299 1.9769 0.7244 C 0 0 0 0 0 0 0.0847 1.6505 1.8728 C 0 0 0 0 0 0 -0.4003 2.6727 2.7093 C 0 0 0 0 0 0 -0.1413 4.0219 2.3992 C 0 0 0 0 0 0 0.6063 4.3629 1.2479 C 0 0 0 0 0 0 0.8794 5.7128 0.9156 C 0 0 0 0 0 0 0.2509 7.1500 2.0077 Br 0 0 0 0 0 0 1.7101 16.5043 -1.2695 H 0 0 0 0 0 0 1.9189 17.5577 0.1342 H 0 0 0 0 0 0 3.2077 16.4357 -0.3173 H 0 0 0 0 0 0 0.5738 13.3228 1.9446 H 0 0 0 0 0 0 0.8390 10.9501 1.3566 H 0 0 0 0 0 0 3.1187 12.0977 -2.1463 H 0 0 0 0 0 0 2.8545 14.4317 -1.5624 H 0 0 0 0 0 0 1.6524 9.3130 -0.0407 H 0 0 0 0 0 0 3.6056 7.3214 -1.6029 H 0 0 0 0 0 0 2.1107 7.3899 -2.5534 H 0 0 0 0 0 0 2.6820 5.1850 -1.9575 H 0 0 0 0 0 0 2.2100 2.8569 -1.3829 H 0 0 0 0 0 0 1.1982 1.1850 0.0881 H 0 0 0 0 0 0 -0.1148 0.6158 2.1122 H 0 0 0 0 0 0 -0.9725 2.4229 3.5914 H 0 0 0 0 0 0 -0.5254 4.7860 3.0584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M END > ZINC01085388 > 25.4689 > 0.000137715 > 1 > ZINC01085388-732 $$$$ ZINC01085428 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.9982 5.6731 -8.7995 C 0 0 0 0 0 0 -7.9532 4.9285 -9.5193 C 0 0 0 0 0 0 -8.0961 3.5493 -9.2845 C 0 0 0 0 0 0 -7.2818 2.9165 -8.3283 C 0 0 0 0 0 0 -6.3268 3.6615 -7.6087 C 0 0 0 0 0 0 -6.1725 5.0498 -7.8350 C 0 0 0 0 0 0 -5.1836 5.8288 -7.0923 C 0 0 0 0 0 0 -4.8456 7.1539 -7.0982 C 0 0 0 0 0 0 -3.7979 7.3060 -6.1476 C 0 0 0 0 0 0 -3.5663 6.0638 -5.6255 C 0 0 0 0 0 0 -4.4080 5.1543 -6.1966 O 0 0 0 0 0 0 -2.6006 5.6172 -4.6070 C 0 0 0 0 0 0 -1.8365 6.4274 -4.0881 O 0 0 0 0 0 0 -2.6429 4.3021 -4.3361 N 0 0 0 0 0 0 -1.8692 3.5289 -3.4281 C 0 0 0 0 0 0 -1.0390 4.0811 -2.4242 C 0 0 0 0 0 0 -0.3127 3.2411 -1.5586 C 0 0 0 0 0 0 -0.4023 1.8359 -1.6686 C 0 0 0 0 0 0 -1.2398 1.2896 -2.6653 C 0 0 0 0 0 0 -1.9656 2.1262 -3.5341 C 0 0 0 0 0 0 0.2921 1.0243 -0.8376 N 0 0 0 0 0 0 1.5813 1.3643 -0.2328 C 0 0 0 0 0 0 1.4726 1.4097 1.3029 C 0 0 0 0 0 0 0.9924 0.1570 1.7832 O 0 0 0 0 0 0 -0.2974 -0.1487 1.2600 C 0 0 0 0 0 0 -0.2464 -0.2178 -0.2801 C 0 0 0 0 0 0 -9.2655 2.6371 -10.1657 Cl 0 0 0 0 0 0 -6.9090 6.7310 -8.9999 H 0 0 0 0 0 0 -8.5789 5.4139 -10.2539 H 0 0 0 0 0 0 -7.3925 1.8573 -8.1484 H 0 0 0 0 0 0 -5.7151 3.1503 -6.8798 H 0 0 0 0 0 0 -5.2978 7.9183 -7.7113 H 0 0 0 0 0 0 -3.2695 8.2071 -5.8702 H 0 0 0 0 0 0 -3.3113 3.7950 -4.8947 H 0 0 0 0 0 0 -0.9446 5.1471 -2.2857 H 0 0 0 0 0 0 0.2970 3.6980 -0.7946 H 0 0 0 0 0 0 -1.3186 0.2199 -2.7874 H 0 0 0 0 0 0 -2.5911 1.6728 -4.2888 H 0 0 0 0 0 0 2.3078 0.6028 -0.5197 H 0 0 0 0 0 0 1.9742 2.3060 -0.6158 H 0 0 0 0 0 0 0.8108 2.2163 1.6225 H 0 0 0 0 0 0 2.4504 1.6061 1.7431 H 0 0 0 0 0 0 -1.0193 0.6013 1.5877 H 0 0 0 0 0 0 -0.6272 -1.1045 1.6675 H 0 0 0 0 0 0 -1.2490 -0.4231 -0.6550 H 0 0 0 0 0 0 0.3838 -1.0509 -0.5940 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01085428 > 22.6868 > 9.27696e-05 > 1 > ZINC01085428-733 $$$$ ZINC01088343 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.4884 4.3791 -0.0627 C 0 0 0 0 0 0 1.4498 3.2245 -0.0549 C 0 0 0 0 0 0 1.1890 1.8352 0.1419 C 0 0 0 0 0 0 2.4275 1.2515 0.0561 C 0 0 0 0 0 0 3.3394 2.2641 -0.2071 N 0 0 0 0 0 0 2.7335 3.4683 -0.2494 N 0 0 0 0 0 0 4.7403 2.1882 -0.3969 C 0 0 0 0 0 0 5.5912 3.0804 0.2904 C 0 0 0 0 0 0 6.9868 3.0125 0.1099 C 0 0 0 0 0 0 7.5378 2.0562 -0.7651 C 0 0 0 0 0 0 6.6927 1.1725 -1.4642 C 0 0 0 0 0 0 5.2970 1.2403 -1.2834 C 0 0 0 0 0 0 2.8320 -0.1834 0.2144 C 0 0 0 0 0 0 -0.0993 1.1624 0.3923 C 0 0 0 0 0 0 -1.2153 1.7556 0.4876 N 0 0 0 0 0 0 -2.3449 0.9837 0.7432 N 0 0 0 0 0 0 -2.8020 0.4638 1.9097 C 0 0 0 0 0 0 -3.9310 -0.2362 1.7339 N 0 0 0 0 0 0 -4.2403 -0.1540 0.3921 N 0 0 0 0 0 0 -3.2743 0.5871 -0.1459 C 0 0 0 0 0 0 -3.1982 1.0051 -1.9056 S 0 0 0 0 0 0 -2.1921 0.5993 3.2356 C 0 0 0 0 0 0 -2.5530 0.0996 4.4579 C 0 0 0 0 0 0 -1.5844 0.5599 5.3933 C 0 0 0 0 0 0 -0.6982 1.3104 4.6751 C 0 0 0 0 0 0 -1.0525 1.3420 3.3617 O 0 0 0 0 0 0 -0.0295 4.4600 0.8928 H 0 0 0 0 0 0 0.9962 5.3264 -0.2461 H 0 0 0 0 0 0 -0.2655 4.2519 -0.8394 H 0 0 0 0 0 0 5.1665 3.8188 0.9555 H 0 0 0 0 0 0 7.6321 3.6983 0.6395 H 0 0 0 0 0 0 8.6081 2.0072 -0.9065 H 0 0 0 0 0 0 7.1149 0.4478 -2.1452 H 0 0 0 0 0 0 4.6547 0.5725 -1.8374 H 0 0 0 0 0 0 2.8297 -0.6944 -0.7481 H 0 0 0 0 0 0 3.8304 -0.2689 0.6440 H 0 0 0 0 0 0 2.1535 -0.7154 0.8804 H 0 0 0 0 0 0 -0.0498 0.0749 0.5010 H 0 0 0 0 0 0 -4.3708 0.4370 -2.1975 H 0 0 0 0 0 0 -3.4176 -0.5215 4.6439 H 0 0 0 0 0 0 -1.5438 0.3688 6.4561 H 0 0 0 0 0 0 0.1939 1.8665 4.9266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC01088343 > 26.8175 > 8.63489e-05 > 1 > ZINC01088343-734 $$$$ ZINC01090884 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.6684 -3.3691 7.1468 C 0 0 0 0 0 0 1.8060 -3.0877 5.9340 C 0 0 0 0 0 0 0.4088 -3.2591 6.0046 C 0 0 0 0 0 0 -0.3936 -2.9921 4.8782 C 0 0 0 0 0 0 0.1915 -2.5619 3.6676 C 0 0 0 0 0 0 1.5923 -2.3727 3.6082 C 0 0 0 0 0 0 2.3949 -2.6386 4.7349 C 0 0 0 0 0 0 -0.6799 -2.2667 2.4825 C 0 0 0 0 0 0 -1.8150 -1.8118 2.6246 O 0 0 0 0 0 0 -0.1523 -2.5776 1.2924 N 0 0 0 0 0 0 -0.8972 -2.5103 0.0942 N 0 0 0 0 0 0 -1.4281 -1.2350 -0.3813 C 0 0 2 0 0 0 -2.1823 -0.8446 0.3027 H 0 0 0 0 0 0 -2.2558 -1.6285 -1.9541 S 0 0 0 0 0 0 -1.5596 -3.2953 -2.0541 C 0 0 0 0 0 0 -0.8306 -3.5447 -0.7471 C 0 0 0 0 0 0 -0.2264 -4.5915 -0.5161 O 0 0 0 0 0 0 -0.3332 -0.2261 -0.6126 C 0 0 0 0 0 0 0.5112 -0.1432 -1.6941 C 0 0 0 0 0 0 1.3949 0.9061 -1.5024 N 0 0 0 0 0 0 2.1032 1.1732 -2.1706 H 0 0 0 0 0 0 1.1575 1.5255 -0.2941 C 0 0 0 0 0 0 0.0627 0.8236 0.2911 C 0 0 0 0 0 0 -0.3793 1.2646 1.5617 C 0 0 0 0 0 0 0.2399 2.3496 2.2155 C 0 0 0 0 0 0 1.3173 3.0241 1.6104 C 0 0 0 0 0 0 1.7793 2.6104 0.3474 C 0 0 0 0 0 0 2.2280 -4.1526 7.7642 H 0 0 0 0 0 0 3.6649 -3.6966 6.8493 H 0 0 0 0 0 0 2.7686 -2.4689 7.7535 H 0 0 0 0 0 0 -0.0551 -3.5911 6.9223 H 0 0 0 0 0 0 -1.4656 -3.1189 4.9418 H 0 0 0 0 0 0 2.0615 -2.0086 2.7055 H 0 0 0 0 0 0 3.4636 -2.4886 4.6767 H 0 0 0 0 0 0 0.6979 -3.1071 1.1687 H 0 0 0 0 0 0 -0.8606 -3.3660 -2.8869 H 0 0 0 0 0 0 -2.3491 -4.0330 -2.1954 H 0 0 0 0 0 0 0.5416 -0.7496 -2.5893 H 0 0 0 0 0 0 -1.2052 0.7602 2.0429 H 0 0 0 0 0 0 -0.1162 2.6651 3.1868 H 0 0 0 0 0 0 1.7868 3.8567 2.1161 H 0 0 0 0 0 0 2.6053 3.1241 -0.1200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC01090884 > 12_R_14_11_18_13 > -4.75913 > 0.000124923 > 1 > 12_R_14_11_18_13 > 12_R_14_11_18_13 > ZINC01090884-735 $$$$ ZINC01090885 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.0809 1.9210 2.1109 C 0 0 0 0 0 0 0.2605 1.2468 1.9111 C 0 0 0 0 0 0 1.3820 2.0039 1.5165 C 0 0 0 0 0 0 2.6306 1.3775 1.3348 C 0 0 0 0 0 0 2.7677 -0.0158 1.5381 C 0 0 0 0 0 0 1.6449 -0.7641 1.9532 C 0 0 0 0 0 0 0.3961 -0.1382 2.1338 C 0 0 0 0 0 0 4.0940 -0.6958 1.3660 C 0 0 0 0 0 0 4.4198 -1.6452 2.0788 O 0 0 0 0 0 0 4.8519 -0.2280 0.3669 N 0 0 0 0 0 0 6.0536 -0.8560 -0.0285 N 0 0 0 0 0 0 7.1824 -0.9506 0.8941 C 0 0 1 0 0 0 6.9393 -1.5843 1.7476 H 0 0 0 0 0 0 8.4966 -1.7781 -0.0554 S 0 0 0 0 0 0 7.6353 -1.6159 -1.6381 C 0 0 0 0 0 0 6.2558 -1.0638 -1.3316 C 0 0 0 0 0 0 5.4314 -0.8178 -2.2114 O 0 0 0 0 0 0 7.6498 0.4089 1.3454 C 0 0 0 0 0 0 8.4426 1.2921 0.6520 C 0 0 0 0 0 0 8.6114 2.4415 1.4064 N 0 0 0 0 0 0 9.1686 3.2302 1.1115 H 0 0 0 0 0 0 7.9296 2.3425 2.6004 C 0 0 0 0 0 0 7.3096 1.0583 2.5855 C 0 0 0 0 0 0 6.5291 0.7074 3.7133 C 0 0 0 0 0 0 6.3744 1.5925 4.7999 C 0 0 0 0 0 0 7.0016 2.8528 4.7859 C 0 0 0 0 0 0 7.7848 3.2308 3.6798 C 0 0 0 0 0 0 -1.1814 2.2589 3.1425 H 0 0 0 0 0 0 -1.1850 2.7849 1.4539 H 0 0 0 0 0 0 -1.8985 1.2332 1.8932 H 0 0 0 0 0 0 1.2910 3.0692 1.3594 H 0 0 0 0 0 0 3.4822 1.9799 1.0532 H 0 0 0 0 0 0 1.7432 -1.8258 2.1330 H 0 0 0 0 0 0 -0.4539 -0.7267 2.4485 H 0 0 0 0 0 0 4.5311 0.4268 -0.3308 H 0 0 0 0 0 0 7.5559 -2.5838 -2.1326 H 0 0 0 0 0 0 8.1710 -0.9302 -2.2939 H 0 0 0 0 0 0 8.9053 1.1824 -0.3195 H 0 0 0 0 0 0 6.0397 -0.2557 3.7435 H 0 0 0 0 0 0 5.7709 1.3004 5.6486 H 0 0 0 0 0 0 6.8806 3.5265 5.6231 H 0 0 0 0 0 0 8.2670 4.1961 3.6644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC01090885 > 12_S_14_11_18_13 > -4.75912 > 0.000118476 > 1 > 12_S_14_11_18_13 > 12_S_14_11_18_13 > ZINC01090885-736 $$$$ ZINC01090886 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.9595 -3.2199 7.0057 C 0 0 0 0 0 0 2.5492 -3.3797 7.0440 O 0 0 0 0 0 0 1.8309 -3.0921 5.9043 C 0 0 0 0 0 0 0.4330 -3.2499 5.9751 C 0 0 0 0 0 0 -0.3819 -2.9783 4.8590 C 0 0 0 0 0 0 0.1918 -2.5542 3.6422 C 0 0 0 0 0 0 1.5925 -2.3777 3.5695 C 0 0 0 0 0 0 2.4062 -2.6481 4.6879 C 0 0 0 0 0 0 -0.6902 -2.2504 2.4666 C 0 0 0 0 0 0 -1.8167 -1.7797 2.6224 O 0 0 0 0 0 0 -0.1811 -2.5689 1.2705 N 0 0 0 0 0 0 -0.9381 -2.4861 0.0811 N 0 0 0 0 0 0 -1.4487 -1.2000 -0.3877 C 0 0 2 0 0 0 -2.1888 -0.7964 0.3041 H 0 0 0 0 0 0 -2.2977 -1.5748 -1.9536 S 0 0 0 0 0 0 -1.6350 -3.2548 -2.0623 C 0 0 0 0 0 0 -0.8975 -3.5195 -0.7631 C 0 0 0 0 0 0 -0.3083 -4.5765 -0.5402 O 0 0 0 0 0 0 -0.3359 -0.2125 -0.6267 C 0 0 0 0 0 0 0.4963 -0.1401 -1.7184 C 0 0 0 0 0 0 1.4055 0.8879 -1.5306 N 0 0 0 0 0 0 2.1102 1.1448 -2.2065 H 0 0 0 0 0 0 1.1972 1.5036 -0.3150 C 0 0 0 0 0 0 0.0940 0.8223 0.2788 C 0 0 0 0 0 0 -0.3228 1.2646 1.5574 C 0 0 0 0 0 0 0.3289 2.3304 2.2111 C 0 0 0 0 0 0 1.4143 2.9843 1.5977 C 0 0 0 0 0 0 1.8514 2.5693 0.3264 C 0 0 0 0 0 0 4.4147 -3.8744 6.2612 H 0 0 0 0 0 0 4.2378 -2.1858 6.7982 H 0 0 0 0 0 0 4.3777 -3.4848 7.9767 H 0 0 0 0 0 0 -0.0186 -3.5795 6.8994 H 0 0 0 0 0 0 -1.4537 -3.0975 4.9370 H 0 0 0 0 0 0 2.0550 -2.0188 2.6614 H 0 0 0 0 0 0 3.4705 -2.5000 4.5890 H 0 0 0 0 0 0 0.6594 -3.1105 1.1345 H 0 0 0 0 0 0 -0.9464 -3.3382 -2.9026 H 0 0 0 0 0 0 -2.4403 -3.9768 -2.1959 H 0 0 0 0 0 0 0.5020 -0.7404 -2.6182 H 0 0 0 0 0 0 -1.1553 0.7771 2.0446 H 0 0 0 0 0 0 -0.0089 2.6480 3.1884 H 0 0 0 0 0 0 1.9083 3.8028 2.1031 H 0 0 0 0 0 0 2.6829 3.0678 -0.1478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC01090886 > 13_R_15_12_19_14 > -2.29102 > 0.000112772 > 1 > 13_R_15_12_19_14 > 13_R_15_12_19_14 > ZINC01090886-737 $$$$ ZINC01090887 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.4660 1.0843 0.8203 C 0 0 0 0 0 0 -1.5428 -0.2989 1.1314 O 0 0 0 0 0 0 -0.7553 -0.7802 2.1539 C 0 0 0 0 0 0 0.1342 0.0141 2.9192 C 0 0 0 0 0 0 0.9036 -0.5645 3.9485 C 0 0 0 0 0 0 0.8058 -1.9472 4.2263 C 0 0 0 0 0 0 -0.0935 -2.7335 3.4763 C 0 0 0 0 0 0 -0.8601 -2.1539 2.4468 C 0 0 0 0 0 0 1.6026 -2.5742 5.3326 C 0 0 0 0 0 0 1.1406 -3.4959 6.0049 O 0 0 0 0 0 0 2.8409 -2.0918 5.4919 N 0 0 0 0 0 0 3.7683 -2.6717 6.3854 N 0 0 0 0 0 0 3.5039 -2.6929 7.8220 C 0 0 1 0 0 0 2.6422 -3.3202 8.0528 H 0 0 0 0 0 0 4.9737 -3.4745 8.5582 S 0 0 0 0 0 0 5.9451 -3.3867 7.0344 C 0 0 0 0 0 0 5.0094 -2.8940 5.9465 C 0 0 0 0 0 0 5.3823 -2.7024 4.7896 O 0 0 0 0 0 0 3.3255 -1.3030 8.3762 C 0 0 0 0 0 0 4.3100 -0.3987 8.6960 C 0 0 0 0 0 0 3.7237 0.7746 9.1412 N 0 0 0 0 0 0 4.2461 1.5818 9.4494 H 0 0 0 0 0 0 2.3494 0.6702 9.1152 C 0 0 0 0 0 0 2.0710 -0.6428 8.6331 C 0 0 0 0 0 0 0.7087 -1.0054 8.5038 C 0 0 0 0 0 0 -0.3231 -0.1038 8.8364 C 0 0 0 0 0 0 -0.0159 1.1852 9.3117 C 0 0 0 0 0 0 1.3286 1.5752 9.4529 C 0 0 0 0 0 0 -0.4607 1.3667 0.5048 H 0 0 0 0 0 0 -2.1440 1.3056 -0.0039 H 0 0 0 0 0 0 -1.7664 1.7008 1.6686 H 0 0 0 0 0 0 0.2397 1.0731 2.7408 H 0 0 0 0 0 0 1.5571 0.0684 4.5313 H 0 0 0 0 0 0 -0.1955 -3.7884 3.6907 H 0 0 0 0 0 0 -1.5410 -2.7685 1.8762 H 0 0 0 0 0 0 3.2958 -1.4642 4.8457 H 0 0 0 0 0 0 6.3440 -4.3675 6.7768 H 0 0 0 0 0 0 6.7749 -2.6906 7.1522 H 0 0 0 0 0 0 5.3851 -0.5082 8.6465 H 0 0 0 0 0 0 0.4517 -1.9910 8.1424 H 0 0 0 0 0 0 -1.3560 -0.4058 8.7272 H 0 0 0 0 0 0 -0.8116 1.8712 9.5676 H 0 0 0 0 0 0 1.5689 2.5623 9.8172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC01090887 > 13_S_15_12_19_14 > -2.29098 > 8.77881e-05 > 1 > 13_S_15_12_19_14 > 13_S_15_12_19_14 > ZINC01090887-738 $$$$ ZINC01090888 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.5026 1.3098 0.9402 C 0 0 0 0 0 0 -0.0333 1.6735 -0.3358 C 0 0 0 0 0 0 -0.1196 3.0117 -0.7679 C 0 0 0 0 0 0 -0.6792 4.0029 0.0774 C 0 0 0 0 0 0 -1.1456 3.6249 1.3526 C 0 0 0 0 0 0 -1.0593 2.2875 1.7852 C 0 0 0 0 0 0 -0.8046 5.3316 -0.2620 O 0 0 0 0 0 0 -0.2970 5.7544 -1.5271 C 0 0 0 0 0 0 -0.5132 7.2604 -1.6957 C 0 0 0 0 0 0 -0.1092 7.8289 -2.7088 O 0 0 0 0 0 0 -1.1507 7.8932 -0.7022 N 0 0 0 0 0 0 -1.2301 9.3015 -0.6163 N 0 0 0 0 0 0 -1.9093 10.0851 -1.6491 C 0 0 2 0 0 0 -1.4659 9.9267 -2.6322 H 0 0 0 0 0 0 -1.6075 11.8087 -1.1640 S 0 0 0 0 0 0 -1.2092 11.3765 0.5462 C 0 0 0 0 0 0 -0.9742 9.8774 0.5619 C 0 0 0 0 0 0 -0.6131 9.2705 1.5699 O 0 0 0 0 0 0 -3.4006 9.8640 -1.6901 C 0 0 0 0 0 0 -4.2015 9.3295 -0.7077 C 0 0 0 0 0 0 -5.5133 9.3050 -1.1514 N 0 0 0 0 0 0 -6.2865 8.9558 -0.6042 H 0 0 0 0 0 0 -5.6042 9.8259 -2.4243 C 0 0 0 0 0 0 -4.2747 10.1918 -2.7872 C 0 0 0 0 0 0 -4.0920 10.7649 -4.0685 C 0 0 0 0 0 0 -5.1796 10.9602 -4.9449 C 0 0 0 0 0 0 -6.4806 10.5859 -4.5581 C 0 0 0 0 0 0 -6.6953 10.0155 -3.2899 C 0 0 0 0 0 0 -0.4349 0.2830 1.2705 H 0 0 0 0 0 0 0.3948 0.9241 -0.9858 H 0 0 0 0 0 0 0.2514 3.2487 -1.7532 H 0 0 0 0 0 0 -1.5722 4.3704 2.0077 H 0 0 0 0 0 0 -1.4195 2.0134 2.7661 H 0 0 0 0 0 0 0.7714 5.5471 -1.6027 H 0 0 0 0 0 0 -0.8103 5.2394 -2.3403 H 0 0 0 0 0 0 -1.3398 7.4520 0.1881 H 0 0 0 0 0 0 -0.3241 11.9132 0.8866 H 0 0 0 0 0 0 -2.0449 11.6220 1.2009 H 0 0 0 0 0 0 -3.9368 8.9626 0.2744 H 0 0 0 0 0 0 -3.1006 11.0608 -4.3774 H 0 0 0 0 0 0 -5.0139 11.4011 -5.9184 H 0 0 0 0 0 0 -7.3110 10.7384 -5.2337 H 0 0 0 0 0 0 -7.6909 9.7288 -2.9883 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC01090888 > 13_R_15_12_19_14 > -0.345114 > 0.000133683 > 1 > 13_R_15_12_19_14 > 13_R_15_12_19_14 > ZINC01090888-739 $$$$ ZINC01090889 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -7.7805 -2.3931 1.2598 C 0 0 0 0 0 0 -6.5745 -2.7293 0.6175 C 0 0 0 0 0 0 -5.4917 -1.8291 0.6376 C 0 0 0 0 0 0 -5.5971 -0.5875 1.2962 C 0 0 0 0 0 0 -6.8156 -0.2564 1.9411 C 0 0 0 0 0 0 -7.8993 -1.1564 1.9210 C 0 0 0 0 0 0 -4.4889 0.2293 1.2640 O 0 0 0 0 0 0 -4.5525 1.4784 1.9507 C 0 0 0 0 0 0 -3.2243 2.2232 1.7971 C 0 0 0 0 0 0 -3.0417 3.2841 2.3939 O 0 0 0 0 0 0 -2.3105 1.6698 0.9894 N 0 0 0 0 0 0 -0.9915 2.1639 0.8659 N 0 0 0 0 0 0 -0.7460 3.5202 0.3803 C 0 0 1 0 0 0 -1.0928 4.2581 1.1041 H 0 0 0 0 0 0 1.0645 3.6684 0.2683 S 0 0 0 0 0 0 1.3648 1.9188 0.6141 C 0 0 0 0 0 0 0.0155 1.2872 0.8993 C 0 0 0 0 0 0 -0.1154 0.0827 1.1153 O 0 0 0 0 0 0 -1.3611 3.7569 -0.9738 C 0 0 0 0 0 0 -0.9187 3.2777 -2.1835 C 0 0 0 0 0 0 -1.7789 3.7022 -3.1829 N 0 0 0 0 0 0 -1.6543 3.4847 -4.1608 H 0 0 0 0 0 0 -2.8044 4.4557 -2.6525 C 0 0 0 0 0 0 -2.5624 4.5028 -1.2479 C 0 0 0 0 0 0 -3.4938 5.2183 -0.4577 C 0 0 0 0 0 0 -4.6078 5.8582 -1.0391 C 0 0 0 0 0 0 -4.8168 5.7975 -2.4301 C 0 0 0 0 0 0 -3.9103 5.0917 -3.2424 C 0 0 0 0 0 0 -8.6124 -3.0826 1.2457 H 0 0 0 0 0 0 -6.4780 -3.6778 0.1094 H 0 0 0 0 0 0 -4.5683 -2.0944 0.1438 H 0 0 0 0 0 0 -6.9475 0.6813 2.4586 H 0 0 0 0 0 0 -8.8244 -0.8966 2.4149 H 0 0 0 0 0 0 -4.7444 1.3246 3.0136 H 0 0 0 0 0 0 -5.3458 2.1045 1.5398 H 0 0 0 0 0 0 -2.4063 0.7436 0.5948 H 0 0 0 0 0 0 2.0225 1.8070 1.4758 H 0 0 0 0 0 0 1.8283 1.4351 -0.2452 H 0 0 0 0 0 0 -0.0498 2.6729 -2.4046 H 0 0 0 0 0 0 -3.3497 5.2720 0.6120 H 0 0 0 0 0 0 -5.3042 6.3991 -0.4130 H 0 0 0 0 0 0 -5.6718 6.2911 -2.8710 H 0 0 0 0 0 0 -4.0674 5.0403 -4.3089 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC01090889 > 13_S_15_12_19_14 > -0.813529 > 0.000101001 > 1 > 13_S_15_12_19_14 > 13_S_15_12_19_14 > ZINC01090889-740 $$$$ ZINC01090892 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.9342 3.1080 0.1472 C 0 0 0 0 0 0 1.9637 1.6091 -0.0687 C 0 0 0 0 0 0 2.4159 0.7541 0.9554 C 0 0 0 0 0 0 2.4387 -0.6390 0.7526 C 0 0 0 0 0 0 2.0115 -1.1987 -0.4677 C 0 0 0 0 0 0 1.5554 -0.3336 -1.4936 C 0 0 0 0 0 0 1.5322 1.0603 -1.2924 C 0 0 0 0 0 0 2.0695 -2.5702 -0.5772 O 0 0 0 0 0 0 1.6126 -3.1689 -1.7890 C 0 0 0 0 0 0 1.7573 -4.6901 -1.7028 C 0 0 0 0 0 0 1.3343 -5.4008 -2.6145 O 0 0 0 0 0 0 2.3641 -5.1790 -0.6135 N 0 0 0 0 0 0 2.4388 -6.5618 -0.3286 N 0 0 0 0 0 0 3.1211 -7.4753 -1.2427 C 0 0 2 0 0 0 2.5705 -7.5667 -2.1793 H 0 0 0 0 0 0 3.0783 -9.0978 -0.4192 S 0 0 0 0 0 0 2.4099 -8.4456 1.1296 C 0 0 0 0 0 0 2.1566 -6.9658 0.9128 C 0 0 0 0 0 0 1.7524 -6.2284 1.8113 O 0 0 0 0 0 0 4.5495 -7.0673 -1.4900 C 0 0 0 0 0 0 5.6104 -7.1881 -0.6250 C 0 0 0 0 0 0 6.7473 -6.6712 -1.2246 N 0 0 0 0 0 0 7.6567 -6.6586 -0.7866 H 0 0 0 0 0 0 6.4562 -6.1930 -2.4845 C 0 0 0 0 0 0 5.0632 -6.4310 -2.6756 C 0 0 0 0 0 0 4.5017 -6.0143 -3.9065 C 0 0 0 0 0 0 5.2903 -5.3956 -4.8983 C 0 0 0 0 0 0 6.6644 -5.1788 -4.6817 C 0 0 0 0 0 0 7.2517 -5.5792 -3.4673 C 0 0 0 0 0 0 0.9699 3.4100 0.5564 H 0 0 0 0 0 0 2.7150 3.4172 0.8427 H 0 0 0 0 0 0 2.0914 3.6400 -0.7916 H 0 0 0 0 0 0 2.7458 1.1602 1.9006 H 0 0 0 0 0 0 2.7862 -1.2869 1.5439 H 0 0 0 0 0 0 1.2169 -0.7113 -2.4459 H 0 0 0 0 0 0 1.1801 1.7061 -2.0839 H 0 0 0 0 0 0 0.5633 -2.9284 -1.9660 H 0 0 0 0 0 0 2.1995 -2.8166 -2.6384 H 0 0 0 0 0 0 2.6033 -4.6131 0.1898 H 0 0 0 0 0 0 1.4806 -8.9526 1.3882 H 0 0 0 0 0 0 3.1232 -8.5864 1.9411 H 0 0 0 0 0 0 5.6388 -7.6120 0.3696 H 0 0 0 0 0 0 3.4477 -6.1702 -4.0873 H 0 0 0 0 0 0 4.8368 -5.0871 -5.8304 H 0 0 0 0 0 0 7.2648 -4.7051 -5.4461 H 0 0 0 0 0 0 8.3040 -5.4130 -3.2954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01090892 > 14_R_16_13_20_15 > -2.86797 > 0.000144124 > 1 > 14_R_16_13_20_15 > 14_R_16_13_20_15 > ZINC01090892-741 $$$$ ZINC01090893 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -8.9810 -3.2906 1.5945 C 0 0 0 0 0 0 -7.8054 -2.3366 1.5510 C 0 0 0 0 0 0 -6.6273 -2.6940 0.8664 C 0 0 0 0 0 0 -5.5351 -1.8063 0.8307 C 0 0 0 0 0 0 -5.5993 -0.5552 1.4754 C 0 0 0 0 0 0 -6.7864 -0.2020 2.1645 C 0 0 0 0 0 0 -7.8801 -1.0888 2.2010 C 0 0 0 0 0 0 -4.4843 0.2481 1.3872 O 0 0 0 0 0 0 -4.5070 1.5075 2.0573 C 0 0 0 0 0 0 -3.1788 2.2357 1.8383 C 0 0 0 0 0 0 -2.9618 3.3044 2.4092 O 0 0 0 0 0 0 -2.3035 1.6592 1.0044 N 0 0 0 0 0 0 -0.9861 2.1379 0.8190 N 0 0 0 0 0 0 -0.7481 3.4834 0.3007 C 0 0 1 0 0 0 -1.0575 4.2366 1.0257 H 0 0 0 0 0 0 1.0576 3.6114 0.1115 S 0 0 0 0 0 0 1.3559 1.8657 0.4775 C 0 0 0 0 0 0 0.0135 1.2522 0.8276 C 0 0 0 0 0 0 -0.1192 0.0530 1.0701 O 0 0 0 0 0 0 -1.4164 3.7041 -1.0306 C 0 0 0 0 0 0 -1.0302 3.1990 -2.2489 C 0 0 0 0 0 0 -1.9264 3.6166 -3.2192 N 0 0 0 0 0 0 -1.8452 3.3807 -4.1974 H 0 0 0 0 0 0 -2.9203 4.3913 -2.6601 C 0 0 0 0 0 0 -2.6196 4.4594 -1.2678 C 0 0 0 0 0 0 -3.5094 5.1993 -0.4523 C 0 0 0 0 0 0 -4.6394 5.8424 -0.9983 C 0 0 0 0 0 0 -4.9066 5.7606 -2.3782 C 0 0 0 0 0 0 -4.0425 5.0304 -3.2149 C 0 0 0 0 0 0 -9.9232 -2.7455 1.6588 H 0 0 0 0 0 0 -9.0129 -3.9110 0.6984 H 0 0 0 0 0 0 -8.9022 -3.9449 2.4630 H 0 0 0 0 0 0 -6.5539 -3.6492 0.3670 H 0 0 0 0 0 0 -4.6355 -2.0893 0.3042 H 0 0 0 0 0 0 -6.8865 0.7434 2.6750 H 0 0 0 0 0 0 -8.7773 -0.8052 2.7321 H 0 0 0 0 0 0 -4.6567 1.3711 3.1293 H 0 0 0 0 0 0 -5.3101 2.1360 1.6698 H 0 0 0 0 0 0 -2.4246 0.7278 0.6296 H 0 0 0 0 0 0 2.0462 1.7633 1.3145 H 0 0 0 0 0 0 1.7807 1.3620 -0.3903 H 0 0 0 0 0 0 -0.1781 2.5801 -2.4951 H 0 0 0 0 0 0 -3.3206 5.2691 0.6094 H 0 0 0 0 0 0 -5.3031 6.4019 -0.3535 H 0 0 0 0 0 0 -5.7737 6.2567 -2.7920 H 0 0 0 0 0 0 -4.2444 4.9626 -4.2728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01090893 > 14_S_16_13_20_15 > -2.86797 > 0.000106584 > 1 > 14_S_16_13_20_15 > 14_S_16_13_20_15 > ZINC01090893-742 $$$$ ZINC01092520 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.3821 6.9835 1.9162 C 0 0 0 0 0 0 2.8126 5.6244 1.5656 C 0 0 0 0 0 0 1.4177 5.4263 1.5407 C 0 0 0 0 0 0 0.8883 4.1617 1.2161 C 0 0 0 0 0 0 1.7450 3.0771 0.9133 C 0 0 0 0 0 0 3.1441 3.2863 0.9429 C 0 0 0 0 0 0 3.6747 4.5504 1.2675 C 0 0 0 0 0 0 1.2092 1.7991 0.5853 N 0 0 0 0 0 0 2.0124 0.7233 0.2707 N 0 0 0 0 0 0 1.1019 -0.2153 0.0391 C 0 0 0 0 0 0 1.3357 -1.5505 -0.3262 C 0 0 0 0 0 0 0.2187 -2.3988 -0.5210 C 0 0 0 0 0 0 -1.1010 -1.8883 -0.3597 C 0 0 0 0 0 0 -1.3006 -0.5376 0.0265 C 0 0 0 0 0 0 -0.1703 0.2740 0.2106 C 0 0 0 0 0 0 -0.1472 1.5540 0.5666 N 0 0 0 0 0 0 -2.2079 -2.7707 -0.4971 N 0 0 0 0 0 0 -3.2718 -2.6642 -1.3414 C 0 0 0 0 0 0 -3.4244 -1.4844 -2.5235 S 0 0 0 0 0 0 -4.1278 -3.6829 -1.0503 N 0 0 0 0 0 0 -5.3047 -4.0631 -1.5891 C 0 0 0 0 0 0 -5.8926 -3.5508 -2.5398 O 0 0 0 0 0 0 -5.8928 -5.2380 -0.9142 C 0 0 0 0 0 0 -7.0580 -5.9134 -1.1561 C 0 0 0 0 0 0 -7.1267 -6.9668 -0.2016 C 0 0 0 0 0 0 -5.9964 -6.8611 0.5577 C 0 0 0 0 0 0 -5.2320 -5.8141 0.1379 O 0 0 0 0 0 0 0.4499 -3.8449 -0.9235 C 0 0 0 0 0 0 3.5375 7.0601 2.9926 H 0 0 0 0 0 0 4.3385 7.1459 1.4182 H 0 0 0 0 0 0 2.7048 7.7809 1.6090 H 0 0 0 0 0 0 0.7461 6.2414 1.7692 H 0 0 0 0 0 0 -0.1838 4.0296 1.1997 H 0 0 0 0 0 0 3.8205 2.4754 0.7156 H 0 0 0 0 0 0 4.7462 4.6893 1.2854 H 0 0 0 0 0 0 2.3468 -1.9079 -0.4524 H 0 0 0 0 0 0 -2.2910 -0.1317 0.1712 H 0 0 0 0 0 0 -2.1244 -3.6169 0.0407 H 0 0 0 0 0 0 -3.8845 -4.2824 -0.2811 H 0 0 0 0 0 0 -7.7692 -5.6669 -1.9323 H 0 0 0 0 0 0 -7.9057 -7.7073 -0.0859 H 0 0 0 0 0 0 -5.6022 -7.4214 1.3944 H 0 0 0 0 0 0 0.1200 -4.5202 -0.1342 H 0 0 0 0 0 0 -0.1004 -4.0773 -1.8362 H 0 0 0 0 0 0 1.5055 -4.0399 -1.1148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01092520 > 30.6747 > 0.000121112 > 1 > ZINC01092520-743 $$$$ ZINC01097090 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.8981 1.7554 0.1244 C 0 0 0 0 0 0 2.1237 1.0681 0.0263 C 0 0 0 0 0 0 2.2994 0.0342 -0.9208 C 0 0 0 0 0 0 1.2218 -0.2905 -1.7753 C 0 0 0 0 0 0 -0.0035 0.3965 -1.6790 C 0 0 0 0 0 0 -0.1802 1.4161 -0.7171 C 0 0 0 0 0 0 -1.4531 2.1530 -0.5915 C 0 0 0 0 0 0 -2.6301 1.6289 -0.5343 N 0 0 0 0 0 0 -2.7611 0.2783 -0.4646 N 0 0 0 0 0 0 -3.9197 -0.3923 -0.4686 C 0 0 0 0 0 0 -5.0287 0.1359 -0.5353 O 0 0 0 0 0 0 -3.7848 -1.8619 -0.3930 C 0 0 0 0 0 0 -4.7465 -2.8466 -0.3729 C 0 0 0 0 0 0 -4.0547 -4.0982 -0.2924 C 0 0 0 0 0 0 -4.3955 -5.4689 -0.2354 C 0 0 0 0 0 0 -3.3934 -6.4598 -0.1581 C 0 0 0 0 0 0 -2.0290 -6.1014 -0.1360 C 0 0 0 0 0 0 -1.6594 -4.7427 -0.1922 C 0 0 0 0 0 0 -2.6746 -3.7763 -0.2691 C 0 0 0 0 0 0 -2.5206 -2.4093 -0.3336 O 0 0 0 0 0 0 -3.8867 -8.2939 -0.0828 Br 0 0 0 0 0 0 3.4788 -0.6231 -1.0074 N 0 0 0 0 0 0 3.6251 -2.0174 -1.4304 C 0 0 0 0 0 0 4.4919 -2.1197 -2.6993 C 0 0 0 0 0 0 5.7611 -1.5203 -2.4565 O 0 0 0 0 0 0 5.6372 -0.1411 -2.1209 C 0 0 0 0 0 0 4.7830 0.0239 -0.8472 C 0 0 0 0 0 0 0.7875 2.5365 0.8630 H 0 0 0 0 0 0 2.9220 1.3326 0.7035 H 0 0 0 0 0 0 1.3280 -1.0514 -2.5334 H 0 0 0 0 0 0 -0.8036 0.1453 -2.3610 H 0 0 0 0 0 0 -1.3847 3.2399 -0.5324 H 0 0 0 0 0 0 -1.9099 -0.2616 -0.4003 H 0 0 0 0 0 0 -5.8139 -2.6846 -0.4104 H 0 0 0 0 0 0 -5.4328 -5.7653 -0.2503 H 0 0 0 0 0 0 -1.2748 -6.8735 -0.0751 H 0 0 0 0 0 0 -0.6228 -4.4446 -0.1746 H 0 0 0 0 0 0 4.1040 -2.5732 -0.6230 H 0 0 0 0 0 0 2.6605 -2.4990 -1.5884 H 0 0 0 0 0 0 4.0012 -1.6374 -3.5464 H 0 0 0 0 0 0 4.6406 -3.1652 -2.9697 H 0 0 0 0 0 0 5.1948 0.4067 -2.9546 H 0 0 0 0 0 0 6.6321 0.2751 -1.9615 H 0 0 0 0 0 0 4.6790 1.0874 -0.6323 H 0 0 0 0 0 0 5.2981 -0.4205 0.0055 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01097090 > 36.6088 > 0.00012587 > 1 > ZINC01097090-744 $$$$ ZINC01098788 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.1846 -3.5872 -0.7134 C 0 0 0 0 0 0 -3.0454 -2.6591 -0.3309 C 0 0 0 0 0 0 -3.3267 -1.3255 0.0319 C 0 0 0 0 0 0 -2.2822 -0.4463 0.3777 C 0 0 0 0 0 0 -0.9436 -0.8939 0.3752 C 0 0 0 0 0 0 -0.6616 -2.2261 0.0089 C 0 0 0 0 0 0 -1.7031 -3.1050 -0.3593 C 0 0 0 0 0 0 -1.4118 -4.4570 -0.6797 N 0 0 0 0 0 0 -0.7307 -4.9238 -1.7628 C 0 0 0 0 0 0 -0.1947 -3.9551 -3.0230 S 0 0 0 0 0 0 -0.6019 -6.2718 -1.6179 N 0 0 0 0 0 0 -0.0563 -7.2215 -2.4053 C 0 0 0 0 0 0 0.4497 -7.0723 -3.5160 O 0 0 0 0 0 0 -0.1194 -8.5705 -1.8070 C 0 0 0 0 0 0 0.3219 -9.7762 -2.2804 C 0 0 0 0 0 0 0.0011 -10.7473 -1.2907 C 0 0 0 0 0 0 -0.6153 -10.0656 -0.2803 C 0 0 0 0 0 0 -0.6988 -8.7384 -0.5775 O 0 0 0 0 0 0 0.1464 0.0061 0.7392 C 0 0 0 0 0 0 1.4188 -0.3356 0.9979 N 0 0 0 0 0 0 2.0215 0.8701 1.2876 C 0 0 0 0 0 0 1.0669 1.8998 1.1958 C 0 0 0 0 0 0 -0.1466 1.3428 0.8462 O 0 0 0 0 0 0 1.4194 3.2301 1.4433 C 0 0 0 0 0 0 2.7624 3.4679 1.7857 C 0 0 0 0 0 0 3.6461 2.3674 1.8548 C 0 0 0 0 0 0 3.2963 1.0810 1.6155 N 0 0 0 0 0 0 -4.2624 -4.4107 -0.0039 H 0 0 0 0 0 0 -5.1396 -3.0615 -0.7276 H 0 0 0 0 0 0 -4.0171 -3.9994 -1.7093 H 0 0 0 0 0 0 -4.3455 -0.9657 0.0424 H 0 0 0 0 0 0 -2.5133 0.5736 0.6501 H 0 0 0 0 0 0 0.3641 -2.5684 0.0002 H 0 0 0 0 0 0 -1.8336 -5.1288 -0.0609 H 0 0 0 0 0 0 -0.9498 -6.6774 -0.7667 H 0 0 0 0 0 0 0.8173 -9.9271 -3.2295 H 0 0 0 0 0 0 0.1979 -11.8099 -1.3157 H 0 0 0 0 0 0 -1.0340 -10.3579 0.6728 H 0 0 0 0 0 0 0.6972 4.0298 1.3746 H 0 0 0 0 0 0 3.1145 4.4679 1.9908 H 0 0 0 0 0 0 4.6816 2.5282 2.1165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 27 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 M END > ZINC01098788 > -16.682 > 5.70158e-05 > 1 > ZINC01098788-745 $$$$ ZINC01100441 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.1632 1.8247 2.0959 C 0 0 0 0 0 0 0.0469 2.2865 0.6684 C 0 0 0 0 0 0 -0.0665 1.3695 -0.3949 C 0 0 0 0 0 0 0.1334 1.8017 -1.7189 C 0 0 0 0 0 0 0.4459 3.1483 -1.9868 C 0 0 0 0 0 0 0.5591 4.0797 -0.9261 C 0 0 0 0 0 0 0.3624 3.6343 0.3993 C 0 0 0 0 0 0 0.8811 5.4537 -1.1012 N 0 0 0 0 0 0 0.9789 6.1944 -2.2195 C 0 0 0 0 0 0 0.7825 5.7758 -3.3571 O 0 0 0 0 0 0 1.3428 7.6670 -2.0281 C 0 0 0 0 0 0 1.9911 8.0859 -0.3705 S 0 0 0 0 0 0 2.3637 9.7957 -0.6316 C 0 0 0 0 0 0 1.9021 10.4825 -1.6848 N 0 0 0 0 0 0 2.3649 11.8009 -1.5795 N 0 0 0 0 0 0 3.0892 11.8555 -0.4577 C 0 0 0 0 0 0 3.0915 10.6467 0.1154 N 0 0 0 0 0 0 3.7752 10.3784 1.3184 C 0 0 0 0 0 0 3.8743 9.1494 2.0362 C 0 0 0 0 0 0 4.5927 9.0077 3.2385 C 0 0 0 0 0 0 5.2617 10.1017 3.7966 C 0 0 0 0 0 0 5.2024 11.3329 3.1349 C 0 0 0 0 0 0 4.4803 11.4639 1.9303 C 0 0 0 0 0 0 4.4666 12.7367 1.3141 C 0 0 0 0 0 0 3.7723 12.9606 0.1059 C 0 0 0 0 0 0 3.7530 14.3198 -0.5639 C 0 0 0 0 0 0 0.7894 1.5401 2.5433 H 0 0 0 0 0 0 -0.6051 2.6172 2.7004 H 0 0 0 0 0 0 -0.8309 0.9633 2.1333 H 0 0 0 0 0 0 -0.3048 0.3332 -0.2020 H 0 0 0 0 0 0 0.0488 1.0993 -2.5351 H 0 0 0 0 0 0 0.5985 3.4359 -3.0156 H 0 0 0 0 0 0 0.4498 4.3290 1.2219 H 0 0 0 0 0 0 1.0595 5.9783 -0.2580 H 0 0 0 0 0 0 2.0861 7.9356 -2.7800 H 0 0 0 0 0 0 0.4531 8.2637 -2.2320 H 0 0 0 0 0 0 3.4036 8.2479 1.6963 H 0 0 0 0 0 0 4.6289 8.0475 3.7331 H 0 0 0 0 0 0 5.8150 9.9979 4.7192 H 0 0 0 0 0 0 5.7187 12.1824 3.5587 H 0 0 0 0 0 0 4.9982 13.5577 1.7726 H 0 0 0 0 0 0 2.7272 14.6790 -0.6515 H 0 0 0 0 0 0 4.3286 15.0544 -0.0009 H 0 0 0 0 0 0 4.1733 14.2481 -1.5675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01100441 > 29.9553 > 5.98029e-05 > 1 > ZINC01100441-746 $$$$ ZINC01101095 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -6.4067 2.7625 0.6328 C 0 0 0 0 0 0 -6.0204 1.6549 1.4123 C 0 0 0 0 0 0 -4.6730 1.2446 1.4370 C 0 0 0 0 0 0 -3.7072 1.9417 0.6811 C 0 0 0 0 0 0 -2.3570 1.5358 0.7011 C 0 0 0 0 0 0 -1.3862 2.2239 -0.0592 C 0 0 0 0 0 0 -1.7831 3.3429 -0.8311 C 0 0 0 0 0 0 -3.1303 3.7515 -0.8540 C 0 0 0 0 0 0 -4.0965 3.0553 -0.1020 C 0 0 0 0 0 0 -5.4463 3.4623 -0.1235 C 0 0 0 0 0 0 -0.0434 1.7624 0.0308 N 0 0 0 0 0 0 0.9958 2.0022 -0.7876 C 0 0 0 0 0 0 0.9410 2.6790 -1.8105 O 0 0 0 0 0 0 2.3315 1.3559 -0.3969 C 0 0 1 0 0 0 2.2285 0.8579 0.5679 H 0 0 0 0 0 0 2.7850 0.3513 -1.4649 C 0 0 0 0 0 0 3.9655 1.0313 -2.1333 C 0 0 0 0 0 0 4.5404 0.5061 -3.0849 O 0 0 0 0 0 0 4.2823 2.1951 -1.5315 N 0 0 0 0 0 0 3.4755 2.3866 -0.3293 C 0 0 0 0 0 0 5.3187 3.1155 -1.9037 C 0 0 0 0 0 0 5.8054 3.2004 -3.2333 C 0 0 0 0 0 0 6.8136 4.1223 -3.5755 C 0 0 0 0 0 0 7.3479 4.9792 -2.5980 C 0 0 0 0 0 0 6.8697 4.9159 -1.2777 C 0 0 0 0 0 0 5.8611 3.9949 -0.9333 C 0 0 0 0 0 0 8.7096 6.2245 -3.0595 Br 0 0 0 0 0 0 -7.4405 3.0760 0.6141 H 0 0 0 0 0 0 -6.7587 1.1191 1.9913 H 0 0 0 0 0 0 -4.3881 0.3932 2.0375 H 0 0 0 0 0 0 -2.0730 0.6845 1.3017 H 0 0 0 0 0 0 -1.0722 3.9114 -1.4115 H 0 0 0 0 0 0 -3.4148 4.6050 -1.4518 H 0 0 0 0 0 0 -5.7507 4.3107 -0.7190 H 0 0 0 0 0 0 0.1419 1.1282 0.7902 H 0 0 0 0 0 0 3.1157 -0.5863 -1.0190 H 0 0 0 0 0 0 2.0191 0.1226 -2.2082 H 0 0 0 0 0 0 3.1085 3.4139 -0.2771 H 0 0 0 0 0 0 4.0898 2.2074 0.5537 H 0 0 0 0 0 0 5.4091 2.5713 -4.0168 H 0 0 0 0 0 0 7.1754 4.1746 -4.5917 H 0 0 0 0 0 0 7.2796 5.5777 -0.5292 H 0 0 0 0 0 0 5.5223 3.9754 0.0911 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01101095 > 14_S_12_20_16_15 > 15.5966 > 9.09408e-05 > 1 > 14_S_12_20_16_15 > 14_S_12_20_16_15 > ZINC01101095-747 $$$$ ZINC01101096 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -6.0600 4.1479 0.2382 C 0 0 0 0 0 0 -5.1701 5.0379 0.8703 C 0 0 0 0 0 0 -3.7972 4.7311 0.9419 C 0 0 0 0 0 0 -3.3097 3.5321 0.3815 C 0 0 0 0 0 0 -1.9359 3.2223 0.4513 C 0 0 0 0 0 0 -1.4427 2.0160 -0.1042 C 0 0 0 0 0 0 -2.3429 1.1374 -0.7446 C 0 0 0 0 0 0 -3.7155 1.4430 -0.8168 C 0 0 0 0 0 0 -4.2048 2.6380 -0.2546 C 0 0 0 0 0 0 -5.5786 2.9493 -0.3240 C 0 0 0 0 0 0 -0.0701 1.6414 -0.0917 N 0 0 0 0 0 0 0.9301 2.0973 0.6822 C 0 0 0 0 0 0 0.8050 2.9416 1.5648 O 0 0 0 0 0 0 2.3154 1.4870 0.4313 C 0 0 2 0 0 0 2.2698 0.8168 -0.4279 H 0 0 0 0 0 0 2.8096 0.7267 1.6695 C 0 0 0 0 0 0 3.9245 1.5985 2.2169 C 0 0 0 0 0 0 4.5101 1.2961 3.2550 O 0 0 0 0 0 0 4.1765 2.6539 1.4172 N 0 0 0 0 0 0 3.3885 2.5669 0.1906 C 0 0 0 0 0 0 5.1385 3.6979 1.6280 C 0 0 0 0 0 0 5.5852 4.0561 2.9257 C 0 0 0 0 0 0 6.5197 5.0942 3.1064 C 0 0 0 0 0 0 7.0186 5.7961 1.9958 C 0 0 0 0 0 0 6.5786 5.4613 0.7034 C 0 0 0 0 0 0 5.6438 4.4237 0.5204 C 0 0 0 0 0 0 8.2808 7.1982 2.2391 Br 0 0 0 0 0 0 -7.1128 4.3845 0.1848 H 0 0 0 0 0 0 -5.5400 5.9566 1.3022 H 0 0 0 0 0 0 -3.1214 5.4182 1.4305 H 0 0 0 0 0 0 -1.2753 3.9287 0.9305 H 0 0 0 0 0 0 -1.9929 0.2144 -1.1826 H 0 0 0 0 0 0 -4.3907 0.7559 -1.3054 H 0 0 0 0 0 0 -6.2684 2.2728 -0.8069 H 0 0 0 0 0 0 0.1761 0.8958 -0.7215 H 0 0 0 0 0 0 2.0429 0.5822 2.4329 H 0 0 0 0 0 0 3.2139 -0.2501 1.4056 H 0 0 0 0 0 0 4.0352 2.2749 -0.6375 H 0 0 0 0 0 0 2.9544 3.5392 -0.0524 H 0 0 0 0 0 0 5.2133 3.5524 3.8058 H 0 0 0 0 0 0 6.8519 5.3550 4.1004 H 0 0 0 0 0 0 6.9611 6.0044 -0.1481 H 0 0 0 0 0 0 5.3326 4.1953 -0.4874 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01101096 > 14_R_12_20_16_15 > 15.5162 > 0.000122885 > 1 > 14_R_12_20_16_15 > 14_R_12_20_16_15 > ZINC01101096-748 $$$$ ZINC01101255 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 6.4152 -1.2439 -0.0183 C 0 0 0 0 0 0 5.4459 -2.2653 0.0780 C 0 0 0 0 0 0 4.0771 -1.9326 0.0840 C 0 0 0 0 0 0 3.7143 -0.5796 -0.0072 C 0 0 0 0 0 0 4.6584 0.4722 -0.1052 C 0 0 0 0 0 0 6.0251 0.1112 -0.1090 C 0 0 0 0 0 0 3.8938 1.6797 -0.1767 C 0 0 0 0 0 0 2.5680 1.3138 -0.1205 C 0 0 0 0 0 0 2.4394 -0.0551 -0.0174 O 0 0 0 0 0 0 1.3456 2.1429 -0.1542 C 0 0 0 0 0 0 1.4186 3.3677 -0.2444 O 0 0 0 0 0 0 0.1956 1.4595 -0.0792 N 0 0 0 0 0 0 -1.0410 2.0182 -0.0937 N 0 0 0 0 0 0 -2.0470 1.2248 -0.0072 C 0 0 0 0 0 0 -3.4074 1.6989 -0.0118 C 0 0 0 0 0 0 -4.5894 1.0082 0.0845 C 0 0 0 0 0 0 -5.6049 1.9978 0.0351 C 0 0 0 0 0 0 -4.9831 3.2043 -0.1064 C 0 0 0 0 0 0 -3.6339 3.0489 -0.1179 O 0 0 0 0 0 0 -5.5596 4.4733 -0.1600 N 0 0 0 0 0 0 -6.4836 4.7491 -1.2582 C 0 0 0 0 0 0 -7.2377 6.0729 -1.0324 C 0 0 0 0 0 0 -6.3086 7.1305 -0.8177 O 0 0 0 0 0 0 -5.5182 6.8997 0.3445 C 0 0 0 0 0 0 -4.6998 5.6055 0.1770 C 0 0 0 0 0 0 -7.4755 1.6658 0.1748 Br 0 0 0 0 0 0 7.4660 -1.5012 -0.0228 H 0 0 0 0 0 0 5.7545 -3.2997 0.1470 H 0 0 0 0 0 0 3.3181 -2.6955 0.1567 H 0 0 0 0 0 0 6.7760 0.8834 -0.1823 H 0 0 0 0 0 0 4.2670 2.6895 -0.2590 H 0 0 0 0 0 0 0.2598 0.4550 -0.0065 H 0 0 0 0 0 0 -1.9082 0.1456 0.0752 H 0 0 0 0 0 0 -4.7088 -0.0592 0.1895 H 0 0 0 0 0 0 -5.9170 4.8064 -2.1889 H 0 0 0 0 0 0 -7.2024 3.9395 -1.3789 H 0 0 0 0 0 0 -7.9172 5.9906 -0.1824 H 0 0 0 0 0 0 -7.8488 6.3089 -1.9038 H 0 0 0 0 0 0 -6.1578 6.8408 1.2268 H 0 0 0 0 0 0 -4.8501 7.7480 0.4945 H 0 0 0 0 0 0 -4.1489 5.3961 1.0952 H 0 0 0 0 0 0 -3.9587 5.7386 -0.6129 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01101255 > 39.0322 > 0.000110682 > 1 > ZINC01101255-749 $$$$ ZINC01101584 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 2.0099 0.1218 0.5072 C 0 0 0 0 0 0 1.3648 1.3613 0.2390 C 0 0 0 0 0 0 0.0197 1.1421 0.3698 C 0 0 0 0 0 0 -0.2041 -0.1576 0.7217 O 0 0 0 0 0 0 1.0115 -0.7648 0.7934 C 0 0 0 0 0 0 -1.1360 2.0299 0.2323 C 0 0 0 0 0 0 -2.4315 1.6378 -0.2129 C 0 0 0 0 0 0 -3.4656 2.5152 -0.2113 N 0 0 0 0 0 0 -3.2163 3.7865 0.1765 C 0 0 0 0 0 0 -4.2616 4.7327 0.1798 C 0 0 0 0 0 0 -4.0334 6.0728 0.5540 C 0 0 0 0 0 0 -2.7432 6.4590 0.9769 C 0 0 0 0 0 0 -1.6933 5.5221 0.9822 C 0 0 0 0 0 0 -1.9080 4.1890 0.5838 C 0 0 0 0 0 0 -0.8839 3.3082 0.6072 N 0 0 0 0 0 0 -5.1394 6.9663 0.5813 N 0 0 0 0 0 0 -5.2345 8.2315 0.0892 C 0 0 0 0 0 0 -4.0742 9.0384 -0.8067 S 0 0 0 0 0 0 -6.4545 8.7268 0.4237 N 0 0 0 0 0 0 -6.9641 10.0189 0.0676 C 0 0 0 0 0 0 -7.8515 10.7238 1.0716 C 0 0 0 0 0 0 -8.4533 10.1406 -0.1771 C 0 0 0 0 0 0 -2.7863 0.3171 -0.7351 C 0 0 0 0 0 0 -3.9515 -0.4011 -0.6981 C 0 0 0 0 0 0 -3.7048 -1.6186 -1.3920 C 0 0 0 0 0 0 -2.4075 -1.5522 -1.8133 C 0 0 0 0 0 0 -1.8381 -0.3781 -1.4283 O 0 0 0 0 0 0 3.0687 -0.0921 0.4963 H 0 0 0 0 0 0 1.8184 2.3071 -0.0190 H 0 0 0 0 0 0 0.9881 -1.8119 1.0591 H 0 0 0 0 0 0 -5.2401 4.4080 -0.1372 H 0 0 0 0 0 0 -2.5477 7.4758 1.2912 H 0 0 0 0 0 0 -0.7053 5.8243 1.2939 H 0 0 0 0 0 0 -5.9884 6.5652 0.9423 H 0 0 0 0 0 0 -7.0654 8.1564 0.9838 H 0 0 0 0 0 0 -6.3367 10.6680 -0.5411 H 0 0 0 0 0 0 -8.0608 10.2226 2.0147 H 0 0 0 0 0 0 -7.7716 11.8078 1.1320 H 0 0 0 0 0 0 -8.7757 10.8351 -0.9510 H 0 0 0 0 0 0 -9.0672 9.2481 -0.0722 H 0 0 0 0 0 0 -4.8669 -0.0774 -0.2253 H 0 0 0 0 0 0 -4.3898 -2.4358 -1.5651 H 0 0 0 0 0 0 -1.7628 -2.2144 -2.3731 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 30 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 M END > ZINC01101584 > 66.8122 > 0.000115401 > 1 > ZINC01101584-750 $$$$ ZINC01103823 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 5.3460 8.3972 -4.2395 C 0 0 0 0 0 0 5.3160 7.0436 -3.5604 C 0 0 0 0 0 0 6.3372 6.6821 -2.6591 C 0 0 0 0 0 0 6.3117 5.4217 -2.0310 C 0 0 0 0 0 0 5.2622 4.5133 -2.2887 C 0 0 0 0 0 0 4.2498 4.8742 -3.2092 C 0 0 0 0 0 0 4.2753 6.1347 -3.8378 C 0 0 0 0 0 0 5.2575 3.1724 -1.6147 C 0 0 0 0 0 0 6.3070 2.6064 -1.3151 O 0 0 0 0 0 0 4.0399 2.6901 -1.3209 N 0 0 0 0 0 0 3.7351 1.5696 -0.6055 C 0 0 0 0 0 0 2.8301 1.3983 0.4143 C 0 0 0 0 0 0 2.7979 0.0692 0.8141 N 0 0 0 0 0 0 3.6785 -0.5819 0.0615 C 0 0 0 0 0 0 4.2841 0.3090 -0.8614 N 0 0 0 0 0 0 5.1908 -0.1741 -1.7644 C 0 0 0 0 0 0 5.4999 -1.5155 -1.7385 C 0 0 0 0 0 0 4.8645 -2.3319 -0.7793 C 0 0 0 0 0 0 3.9730 -1.8915 0.0937 N 0 0 0 0 0 0 1.9616 2.3805 1.0768 C 0 0 0 0 0 0 0.6932 1.9929 1.5639 C 0 0 0 0 0 0 -0.1519 2.9313 2.1896 C 0 0 0 0 0 0 0.2662 4.2665 2.3363 C 0 0 0 0 0 0 1.5302 4.6618 1.8611 C 0 0 0 0 0 0 2.3746 3.7227 1.2354 C 0 0 0 0 0 0 -0.5447 5.1694 2.9348 F 0 0 0 0 0 0 5.9060 8.3371 -5.1729 H 0 0 0 0 0 0 4.3369 8.7434 -4.4651 H 0 0 0 0 0 0 5.8213 9.1426 -3.6010 H 0 0 0 0 0 0 7.1466 7.3663 -2.4477 H 0 0 0 0 0 0 7.1022 5.1497 -1.3448 H 0 0 0 0 0 0 3.4521 4.1872 -3.4522 H 0 0 0 0 0 0 3.4965 6.3985 -4.5392 H 0 0 0 0 0 0 3.2863 3.3423 -1.4838 H 0 0 0 0 0 0 5.6311 0.5269 -2.4630 H 0 0 0 0 0 0 6.2240 -1.9334 -2.4326 H 0 0 0 0 0 0 5.0948 -3.3923 -0.7342 H 0 0 0 0 0 0 0.3690 0.9672 1.4579 H 0 0 0 0 0 0 -1.1200 2.6287 2.5602 H 0 0 0 0 0 0 1.8508 5.6856 1.9846 H 0 0 0 0 0 0 3.3502 4.0354 0.8945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01103823 > 2.31484 > 7.94587e-05 > 1 > ZINC01103823-751 $$$$ ZINC01103823 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 5.3934 8.4119 -4.2308 C 0 0 0 0 0 0 5.3360 7.0481 -3.5731 C 0 0 0 0 0 0 6.3448 6.6562 -2.6711 C 0 0 0 0 0 0 6.2952 5.3869 -2.0633 C 0 0 0 0 0 0 5.2329 4.5000 -2.3429 C 0 0 0 0 0 0 4.2322 4.8912 -3.2645 C 0 0 0 0 0 0 4.2829 6.1610 -3.8723 C 0 0 0 0 0 0 5.2034 3.1514 -1.6901 C 0 0 0 0 0 0 6.2344 2.5524 -1.3914 O 0 0 0 0 0 0 3.9832 2.6615 -1.4243 N 0 0 0 0 0 0 3.6998 1.5670 -0.6625 C 0 0 0 0 0 0 2.8263 1.4138 0.4034 C 0 0 0 0 0 0 3.7520 -0.5386 0.0924 C 0 0 0 0 0 0 4.2391 0.2874 -0.8230 N 0 0 0 0 0 0 5.1317 -0.1643 -1.7766 C 0 0 0 0 0 0 5.5074 -1.4895 -1.7186 C 0 0 0 0 0 0 4.9538 -2.2900 -0.6963 C 0 0 0 0 0 0 4.0799 -1.8273 0.1925 N 0 0 0 0 0 0 1.9505 2.3700 1.0827 C 0 0 0 0 0 0 0.6580 1.9875 1.5086 C 0 0 0 0 0 0 -0.1783 2.9151 2.1619 C 0 0 0 0 0 0 0.2701 4.2279 2.3964 C 0 0 0 0 0 0 1.5561 4.6146 1.9772 C 0 0 0 0 0 0 2.3938 3.6896 1.3227 C 0 0 0 0 0 0 -0.5337 5.1157 3.0228 F 0 0 0 0 0 0 5.9648 8.3597 -5.1579 H 0 0 0 0 0 0 4.3929 8.7770 -4.4648 H 0 0 0 0 0 0 5.8706 9.1413 -3.5755 H 0 0 0 0 0 0 7.1632 7.3258 -2.4453 H 0 0 0 0 0 0 7.0797 5.0967 -1.3777 H 0 0 0 0 0 0 3.4233 4.2266 -3.5293 H 0 0 0 0 0 0 3.5152 6.4517 -4.5761 H 0 0 0 0 0 0 3.2363 3.3249 -1.5888 H 0 0 0 0 0 0 5.4919 0.5465 -2.5135 H 0 0 0 0 0 0 6.2196 -1.9051 -2.4305 H 0 0 0 0 0 0 5.2283 -3.3392 -0.6101 H 0 0 0 0 0 0 0.2853 0.9900 1.3277 H 0 0 0 0 0 0 -1.1694 2.6288 2.4845 H 0 0 0 0 0 0 1.8948 5.6238 2.1647 H 0 0 0 0 0 0 3.3826 4.0038 1.0197 H 0 0 0 0 0 0 2.8866 0.0969 0.8639 N 0 3 0 0 0 0 2.3923 -0.2988 1.6520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 14 1 0 0 0 11 12 2 0 0 0 12 19 1 0 0 0 12 41 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 41 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC01103823 > 14.0697 > 8.95608e-05 > 1 > ZINC01103823-752 $$$$ ZINC01103953 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.6828 -0.5859 6.7378 C 0 0 0 0 0 0 3.4943 0.3991 5.7521 C 0 0 0 0 0 0 2.3832 0.3324 4.8891 C 0 0 0 0 0 0 1.4415 -0.7214 5.0010 C 0 0 0 0 0 0 1.6461 -1.7136 5.9979 C 0 0 0 0 0 0 2.7608 -1.6411 6.8590 C 0 0 0 0 0 0 0.7368 -2.7804 6.1354 C 0 0 0 0 0 0 -0.3819 -2.8651 5.2896 C 0 0 0 0 0 0 -0.5961 -1.8855 4.3039 C 0 0 0 0 0 0 0.3127 -0.8115 4.1409 C 0 0 0 0 0 0 0.0926 0.2134 3.1761 N 0 0 0 0 0 0 -0.5482 0.1385 1.9980 C 0 0 0 0 0 0 -1.0648 -0.8809 1.5483 O 0 0 0 0 0 0 -0.6091 1.4310 1.1740 C 0 0 1 0 0 0 -0.1773 2.2544 1.7442 H 0 0 0 0 0 0 0.1490 1.2677 -0.1491 C 0 0 0 0 0 0 -0.9156 1.4223 -1.2166 C 0 0 0 0 0 0 -0.6371 1.2573 -2.4026 O 0 0 0 0 0 0 -2.1161 1.7496 -0.6961 N 0 0 0 0 0 0 -2.0526 1.7924 0.7643 C 0 0 0 0 0 0 -3.3330 2.0380 -1.4090 C 0 0 0 0 0 0 -3.3377 2.4193 -2.7767 C 0 0 0 0 0 0 -4.5429 2.7091 -3.4454 C 0 0 0 0 0 0 -5.7671 2.6301 -2.7610 C 0 0 0 0 0 0 -5.7837 2.2639 -1.4048 C 0 0 0 0 0 0 -4.5793 1.9743 -0.7343 C 0 0 0 0 0 0 -7.3946 3.0245 -3.6631 Br 0 0 0 0 0 0 4.5363 -0.5355 7.3986 H 0 0 0 0 0 0 4.2068 1.2057 5.6553 H 0 0 0 0 0 0 2.2824 1.1004 4.1392 H 0 0 0 0 0 0 2.9146 -2.3961 7.6164 H 0 0 0 0 0 0 0.8912 -3.5376 6.8906 H 0 0 0 0 0 0 -1.0817 -3.6809 5.3978 H 0 0 0 0 0 0 -1.4757 -1.9735 3.6833 H 0 0 0 0 0 0 0.5413 1.0904 3.3792 H 0 0 0 0 0 0 0.6372 0.2977 -0.2611 H 0 0 0 0 0 0 0.9049 2.0420 -0.2771 H 0 0 0 0 0 0 -2.3163 2.7917 1.1123 H 0 0 0 0 0 0 -2.7720 1.0939 1.1944 H 0 0 0 0 0 0 -2.4238 2.5094 -3.3438 H 0 0 0 0 0 0 -4.5278 2.9950 -4.4868 H 0 0 0 0 0 0 -6.7253 2.2039 -0.8793 H 0 0 0 0 0 0 -4.6460 1.6927 0.3047 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01103953 > 14_S_12_20_16_15 > 17.1009 > 0.000128082 > 1 > 14_S_12_20_16_15 > 14_S_12_20_16_15 > ZINC01103953-753 $$$$ ZINC01103954 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.9743 1.8368 -1.9884 C 0 0 0 0 0 0 0.3625 1.4014 -2.0165 C 0 0 0 0 0 0 1.3734 2.1831 -1.4244 C 0 0 0 0 0 0 1.0617 3.4151 -0.7962 C 0 0 0 0 0 0 -0.2938 3.8417 -0.7698 C 0 0 0 0 0 0 -1.3015 3.0542 -1.3647 C 0 0 0 0 0 0 -0.6444 5.0561 -0.1484 C 0 0 0 0 0 0 0.3475 5.8554 0.4442 C 0 0 0 0 0 0 1.6921 5.4449 0.4187 C 0 0 0 0 0 0 2.0640 4.2214 -0.1901 C 0 0 0 0 0 0 3.4252 3.8073 -0.2630 N 0 0 0 0 0 0 4.4346 4.0790 0.5805 C 0 0 0 0 0 0 4.3287 4.7558 1.5999 O 0 0 0 0 0 0 5.7995 3.4745 0.2266 C 0 0 2 0 0 0 5.7386 2.9770 -0.7420 H 0 0 0 0 0 0 6.2520 2.4805 1.3048 C 0 0 0 0 0 0 7.3920 3.1934 2.0083 C 0 0 0 0 0 0 7.9552 2.6825 2.9746 O 0 0 0 0 0 0 7.6908 4.3681 1.4186 N 0 0 0 0 0 0 6.9134 4.5391 0.1940 C 0 0 0 0 0 0 8.6879 5.3180 1.8225 C 0 0 0 0 0 0 9.1331 5.4134 3.1659 C 0 0 0 0 0 0 10.1029 6.3640 3.5391 C 0 0 0 0 0 0 10.6395 7.2393 2.5793 C 0 0 0 0 0 0 10.2019 7.1656 1.2455 C 0 0 0 0 0 0 9.2317 6.2159 0.8701 C 0 0 0 0 0 0 11.9493 8.5234 3.0827 Br 0 0 0 0 0 0 -1.7499 1.2360 -2.4412 H 0 0 0 0 0 0 0.6120 0.4627 -2.4900 H 0 0 0 0 0 0 2.3834 1.8073 -1.4568 H 0 0 0 0 0 0 -2.3314 3.3801 -1.3439 H 0 0 0 0 0 0 -1.6744 5.3816 -0.1246 H 0 0 0 0 0 0 0.0794 6.7890 0.9171 H 0 0 0 0 0 0 2.4297 6.0929 0.8689 H 0 0 0 0 0 0 3.6349 3.1689 -1.0114 H 0 0 0 0 0 0 5.4723 2.2269 2.0254 H 0 0 0 0 0 0 6.6231 1.5546 0.8665 H 0 0 0 0 0 0 7.5579 4.3810 -0.6713 H 0 0 0 0 0 0 6.5175 5.5552 0.1335 H 0 0 0 0 0 0 8.7332 4.7705 3.9363 H 0 0 0 0 0 0 10.4334 6.4242 4.5655 H 0 0 0 0 0 0 10.6134 7.8414 0.5106 H 0 0 0 0 0 0 8.9235 6.1892 -0.1637 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01103954 > 14_R_12_20_16_15 > 16.3553 > 9.61081e-05 > 1 > 14_R_12_20_16_15 > 14_R_12_20_16_15 > ZINC01103954-754 $$$$ ZINC01104457 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.2112 1.3069 -0.4719 C 0 0 0 0 0 0 0.1054 0.1152 -1.1501 C 0 0 0 0 0 0 1.4191 -0.3908 -1.1118 C 0 0 0 0 0 0 2.4272 0.2845 -0.3900 C 0 0 0 0 0 0 2.1035 1.4892 0.2811 C 0 0 0 0 0 0 0.7891 1.9933 0.2414 C 0 0 0 0 0 0 3.7317 -0.2779 -0.4136 N 0 0 0 0 0 0 4.7855 -0.0335 0.3823 C 0 0 0 0 0 0 4.7488 0.6696 1.3935 O 0 0 0 0 0 0 6.0115 -0.8112 0.0116 C 0 0 0 0 0 0 6.3751 -1.1700 -1.3278 C 0 0 0 0 0 0 7.5243 -1.8636 -1.4065 C 0 0 0 0 0 0 8.2687 -2.1152 0.1316 S 0 0 0 0 0 0 6.9594 -1.2369 0.9355 C 0 0 0 0 0 0 6.9139 -0.9937 2.2748 N 0 0 0 0 0 0 7.6300 -1.5385 3.2746 C 0 0 0 0 0 0 8.5337 -2.3588 3.1273 O 0 0 0 0 0 0 7.3137 -1.0255 4.6490 C 0 0 0 0 0 0 8.3264 -0.9412 5.6247 C 0 0 0 0 0 0 7.9975 -0.4812 6.9134 C 0 0 0 0 0 0 6.6629 -0.1358 7.1828 C 0 0 0 0 0 0 5.6813 -0.2283 6.2659 N 0 0 0 0 0 0 6.0032 -0.6711 5.0330 C 0 0 0 0 0 0 7.9508 -2.2384 -2.7666 C 0 0 0 0 0 0 6.9177 -1.4893 -3.6453 C 0 0 0 0 0 0 5.8108 -0.9503 -2.6936 C 0 0 0 0 0 0 -1.2192 1.6956 -0.4995 H 0 0 0 0 0 0 -0.6614 -0.4119 -1.6992 H 0 0 0 0 0 0 1.6395 -1.3084 -1.6377 H 0 0 0 0 0 0 2.8464 2.0496 0.8290 H 0 0 0 0 0 0 0.5502 2.9107 0.7598 H 0 0 0 0 0 0 3.8973 -0.9880 -1.1071 H 0 0 0 0 0 0 6.2203 -0.3071 2.5432 H 0 0 0 0 0 0 9.3438 -1.2212 5.3900 H 0 0 0 0 0 0 8.7519 -0.3994 7.6816 H 0 0 0 0 0 0 6.3752 0.2198 8.1612 H 0 0 0 0 0 0 5.1810 -0.7395 4.3352 H 0 0 0 0 0 0 8.9747 -1.9226 -2.9703 H 0 0 0 0 0 0 7.8855 -3.3186 -2.9014 H 0 0 0 0 0 0 7.4152 -0.6409 -4.1173 H 0 0 0 0 0 0 6.5193 -2.1116 -4.4473 H 0 0 0 0 0 0 5.5973 0.1023 -2.8852 H 0 0 0 0 0 0 4.8877 -1.5141 -2.8302 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01104457 > 11.3322 > 7.95843e-05 > 1 > ZINC01104457-755 $$$$ ZINC01104461 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.3979 1.2053 0.5020 C 0 0 0 0 0 0 0.8097 -0.1595 0.1842 C 0 0 0 0 0 0 0.9802 -0.6926 -1.1112 C 0 0 0 0 0 0 0.4468 -1.9521 -1.4397 C 0 0 0 0 0 0 -0.2573 -2.6888 -0.4711 C 0 0 0 0 0 0 -0.4313 -2.1660 0.8237 C 0 0 0 0 0 0 0.0912 -0.8935 1.1612 C 0 0 0 0 0 0 -0.0354 -0.3329 2.4614 N 0 0 0 0 0 0 -0.9206 -0.6092 3.4320 C 0 0 0 0 0 0 -1.8904 -1.3585 3.2992 O 0 0 0 0 0 0 -0.7111 0.1925 4.6809 C 0 0 0 0 0 0 0.5649 0.6283 5.1676 C 0 0 0 0 0 0 0.4933 1.3320 6.3115 C 0 0 0 0 0 0 -1.1212 1.5015 6.9020 S 0 0 0 0 0 0 -1.7428 0.5711 5.5322 C 0 0 0 0 0 0 -3.0552 0.2529 5.3669 N 0 0 0 0 0 0 -4.1520 0.7601 5.9495 C 0 0 0 0 0 0 -4.1586 1.6290 6.8206 O 0 0 0 0 0 0 -5.4341 0.1245 5.4919 C 0 0 0 0 0 0 -5.5629 -0.4449 4.2046 C 0 0 0 0 0 0 -6.7958 -1.0105 3.8415 C 0 0 0 0 0 0 -7.8660 -1.0343 4.6567 N 0 0 0 0 0 0 -7.7467 -0.4805 5.8778 C 0 0 0 0 0 0 -6.5598 0.1085 6.3376 C 0 0 0 0 0 0 1.7831 1.7849 6.8626 C 0 0 0 0 0 0 2.7975 1.0785 5.9285 C 0 0 0 0 0 0 1.9888 0.4837 4.7395 C 0 0 0 0 0 0 2.1901 1.1160 1.2452 H 0 0 0 0 0 0 1.8258 1.6692 -0.3872 H 0 0 0 0 0 0 0.6281 1.8763 0.8849 H 0 0 0 0 0 0 1.5214 -0.1381 -1.8642 H 0 0 0 0 0 0 0.5798 -2.3543 -2.4339 H 0 0 0 0 0 0 -0.6634 -3.6589 -0.7187 H 0 0 0 0 0 0 -0.9646 -2.7661 1.5459 H 0 0 0 0 0 0 0.6015 0.4136 2.6816 H 0 0 0 0 0 0 -3.2462 -0.4614 4.6755 H 0 0 0 0 0 0 -4.7527 -0.4490 3.4897 H 0 0 0 0 0 0 -6.9275 -1.4535 2.8653 H 0 0 0 0 0 0 -8.6245 -0.5079 6.5064 H 0 0 0 0 0 0 -6.5109 0.5471 7.3246 H 0 0 0 0 0 0 1.9037 1.4882 7.9053 H 0 0 0 0 0 0 1.8644 2.8704 6.7972 H 0 0 0 0 0 0 3.2612 0.2587 6.4789 H 0 0 0 0 0 0 3.6017 1.7398 5.6046 H 0 0 0 0 0 0 2.2586 -0.5569 4.5533 H 0 0 0 0 0 0 2.1824 1.0526 3.8301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01104461 > -9.58406 > 8.68045e-05 > 1 > ZINC01104461-756 $$$$ ZINC01104464 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.1266 1.0844 0.5752 C 0 0 0 0 0 0 0.8137 1.8974 -0.0847 C 0 0 0 0 0 0 2.1303 1.4389 -0.2842 C 0 0 0 0 0 0 2.5160 0.1544 0.1713 C 0 0 0 0 0 0 1.5685 -0.6491 0.8417 C 0 0 0 0 0 0 0.2524 -0.1887 1.0399 C 0 0 0 0 0 0 3.8284 -0.3703 0.0272 N 0 0 0 0 0 0 4.8249 0.0233 -0.7832 C 0 0 0 0 0 0 4.7075 0.8624 -1.6766 O 0 0 0 0 0 0 6.0883 -0.7636 -0.6004 C 0 0 0 0 0 0 6.6955 -1.0622 0.6772 C 0 0 0 0 0 0 7.8224 -1.8441 0.5405 C 0 0 0 0 0 0 8.1720 -2.1787 -1.1278 S 0 0 0 0 0 0 6.7958 -1.2552 -1.6819 C 0 0 0 0 0 0 6.4931 -1.0589 -2.9957 N 0 0 0 0 0 0 6.9682 -1.6664 -4.0944 C 0 0 0 0 0 0 7.7724 -2.5977 -4.1016 O 0 0 0 0 0 0 6.4187 -1.1450 -5.3616 C 0 0 0 0 0 0 6.6621 -1.5151 -6.6562 C 0 0 0 0 0 0 5.8582 -0.6774 -7.4796 C 0 0 0 0 0 0 5.1791 0.1460 -6.6273 C 0 0 0 0 0 0 5.5076 -0.1254 -5.3342 O 0 0 0 0 0 0 8.7191 -2.4249 1.5914 C 0 0 0 0 0 0 7.9723 -2.8649 2.8565 C 0 0 0 0 0 0 7.6419 -1.7013 3.8059 C 0 0 0 0 0 0 7.2210 -0.3956 3.1078 C 0 0 0 0 0 0 6.1600 -0.5739 2.0104 C 0 0 0 0 0 0 -1.1366 1.4384 0.7261 H 0 0 0 0 0 0 0.5270 2.8770 -0.4388 H 0 0 0 0 0 0 2.8274 2.0948 -0.7843 H 0 0 0 0 0 0 1.8379 -1.6303 1.2049 H 0 0 0 0 0 0 -0.4680 -0.8132 1.5481 H 0 0 0 0 0 0 4.0514 -1.1736 0.5918 H 0 0 0 0 0 0 5.8093 -0.3366 -3.1901 H 0 0 0 0 0 0 7.3422 -2.2983 -6.9595 H 0 0 0 0 0 0 5.7867 -0.6776 -8.5578 H 0 0 0 0 0 0 4.4597 0.9412 -6.7639 H 0 0 0 0 0 0 9.5140 -1.7204 1.8389 H 0 0 0 0 0 0 9.2232 -3.2976 1.1737 H 0 0 0 0 0 0 8.5842 -3.5834 3.4033 H 0 0 0 0 0 0 7.0659 -3.4032 2.5756 H 0 0 0 0 0 0 8.5126 -1.4886 4.4277 H 0 0 0 0 0 0 6.8586 -2.0216 4.4941 H 0 0 0 0 0 0 8.0890 0.1240 2.6988 H 0 0 0 0 0 0 6.8226 0.2704 3.8743 H 0 0 0 0 0 0 5.6906 0.4014 1.8771 H 0 0 0 0 0 0 5.3729 -1.2365 2.3715 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01104464 > 31.6396 > 6.588e-05 > 1 > ZINC01104464-757 $$$$ ZINC01104473 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.1641 1.1595 0.7513 C 0 0 0 0 0 0 0.7222 1.9047 -0.0485 C 0 0 0 0 0 0 2.0284 1.4345 -0.2856 C 0 0 0 0 0 0 2.4576 0.2056 0.2728 C 0 0 0 0 0 0 1.5646 -0.5292 1.0826 C 0 0 0 0 0 0 0.2588 -0.0572 1.3182 C 0 0 0 0 0 0 3.7639 -0.3248 0.0973 N 0 0 0 0 0 0 4.6970 -0.0203 -0.8195 C 0 0 0 0 0 0 4.5133 0.7275 -1.7806 O 0 0 0 0 0 0 5.9751 -0.7809 -0.6441 C 0 0 0 0 0 0 6.5387 -1.1345 0.6253 C 0 0 0 0 0 0 7.6978 -1.8091 0.5315 C 0 0 0 0 0 0 8.2096 -2.0479 -1.1007 S 0 0 0 0 0 0 6.7804 -1.1930 -1.6999 C 0 0 0 0 0 0 6.5345 -0.9614 -3.0190 N 0 0 0 0 0 0 7.1314 -1.4602 -4.1129 C 0 0 0 0 0 0 8.0333 -2.2972 -4.1132 O 0 0 0 0 0 0 6.5985 -0.9376 -5.3867 C 0 0 0 0 0 0 6.9506 -1.2158 -6.6793 C 0 0 0 0 0 0 6.1074 -0.4276 -7.5123 C 0 0 0 0 0 0 5.2982 0.2771 -6.6670 C 0 0 0 0 0 0 5.5830 -0.0216 -5.3696 O 0 0 0 0 0 0 8.3273 -2.1758 1.8126 C 0 0 0 0 0 0 7.4232 -1.4436 2.8362 C 0 0 0 0 0 0 6.1795 -0.9221 2.0596 C 0 0 0 0 0 0 -1.1662 1.5223 0.9308 H 0 0 0 0 0 0 0.4022 2.8414 -0.4815 H 0 0 0 0 0 0 2.6844 2.0388 -0.8945 H 0 0 0 0 0 0 1.8680 -1.4664 1.5259 H 0 0 0 0 0 0 -0.4202 -0.6294 1.9337 H 0 0 0 0 0 0 4.0341 -1.0618 0.7270 H 0 0 0 0 0 0 5.7885 -0.3054 -3.2207 H 0 0 0 0 0 0 7.7265 -1.9075 -6.9751 H 0 0 0 0 0 0 6.0952 -0.3822 -8.5917 H 0 0 0 0 0 0 4.5059 0.9980 -6.8116 H 0 0 0 0 0 0 9.3645 -1.8425 1.8629 H 0 0 0 0 0 0 8.3008 -3.2569 1.9536 H 0 0 0 0 0 0 7.9714 -0.5875 3.2321 H 0 0 0 0 0 0 7.1572 -2.0725 3.6863 H 0 0 0 0 0 0 5.9811 0.1275 2.2816 H 0 0 0 0 0 0 5.2949 -1.4988 2.3304 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01104473 > 41.6282 > 8.80914e-05 > 1 > ZINC01104473-758 $$$$ ZINC01104475 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.9942 0.6414 -0.3981 C 0 0 0 0 0 0 0.9865 1.5728 0.2441 C 0 0 0 0 0 0 -0.0998 1.0476 0.9717 C 0 0 0 0 0 0 -1.0296 1.9167 1.5714 C 0 0 0 0 0 0 -0.8782 3.3105 1.4438 C 0 0 0 0 0 0 0.2005 3.8494 0.7104 C 0 0 0 0 0 0 1.1392 2.9690 0.1189 C 0 0 0 0 0 0 0.2974 5.2653 0.6423 N 0 0 0 0 0 0 1.0148 6.0372 -0.1902 C 0 0 0 0 0 0 1.6464 5.6187 -1.1620 O 0 0 0 0 0 0 0.8754 7.5043 0.0815 C 0 0 0 0 0 0 0.6907 8.0786 1.3818 C 0 0 0 0 0 0 0.5980 9.4201 1.3699 C 0 0 0 0 0 0 0.7518 10.0943 -0.2129 S 0 0 0 0 0 0 0.9530 8.4789 -0.9072 C 0 0 0 0 0 0 1.1805 8.2394 -2.2284 N 0 0 0 0 0 0 1.0492 9.0572 -3.2880 C 0 0 0 0 0 0 0.7310 10.2432 -3.2268 O 0 0 0 0 0 0 1.3939 8.4517 -4.6173 C 0 0 0 0 0 0 1.9551 9.2481 -5.6349 C 0 0 0 0 0 0 2.2450 8.6612 -6.8807 C 0 0 0 0 0 0 1.9490 7.3009 -7.0674 C 0 0 0 0 0 0 1.3963 6.5319 -6.1104 N 0 0 0 0 0 0 1.1196 7.1011 -4.9190 C 0 0 0 0 0 0 0.4272 10.0589 2.6871 C 0 0 0 0 0 0 0.5993 8.8583 3.6513 C 0 0 0 0 0 0 0.5949 7.5675 2.7823 C 0 0 0 0 0 0 2.3616 1.0573 -1.3370 H 0 0 0 0 0 0 2.8448 0.4903 0.2668 H 0 0 0 0 0 0 1.5490 -0.3302 -0.6140 H 0 0 0 0 0 0 -0.2231 -0.0213 1.0740 H 0 0 0 0 0 0 -1.8614 1.5123 2.1296 H 0 0 0 0 0 0 -1.6053 3.9588 1.9105 H 0 0 0 0 0 0 1.9892 3.3446 -0.4312 H 0 0 0 0 0 0 -0.2740 5.7810 1.2903 H 0 0 0 0 0 0 1.4790 7.2928 -2.4273 H 0 0 0 0 0 0 2.1653 10.2946 -5.4642 H 0 0 0 0 0 0 2.6810 9.2432 -7.6790 H 0 0 0 0 0 0 2.1575 6.8187 -8.0110 H 0 0 0 0 0 0 0.6664 6.4481 -4.1869 H 0 0 0 0 0 0 1.1714 10.8377 2.8579 H 0 0 0 0 0 0 -0.5662 10.5014 2.7690 H 0 0 0 0 0 0 1.5696 8.9450 4.1422 H 0 0 0 0 0 0 -0.1554 8.8406 4.4383 H 0 0 0 0 0 0 1.4282 6.9113 3.0378 H 0 0 0 0 0 0 -0.3318 7.0134 2.9334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01104475 > 10.7509 > 6.39101e-05 > 1 > ZINC01104475-759 $$$$ ZINC01106045 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 6.6526 1.0771 1.3652 C 0 0 0 0 0 0 5.3162 0.3011 1.3978 C 0 0 1 0 0 0 5.5187 -0.6511 1.8910 H 0 0 0 0 0 0 4.2589 1.0343 2.2609 C 0 0 0 0 0 0 4.7414 1.4082 3.6520 C 0 0 0 0 0 0 5.0026 2.7660 3.9759 C 0 0 0 0 0 0 5.4552 3.1260 5.2658 C 0 0 0 0 0 0 5.6340 2.1004 6.2071 C 0 0 0 0 0 0 5.3794 0.7807 5.8969 C 0 0 0 0 0 0 4.9291 0.3960 4.6243 C 0 0 0 0 0 0 5.6322 0.0021 6.9790 O 0 0 0 0 0 0 6.0558 0.8787 7.9915 C 0 0 0 0 0 0 6.0547 2.1924 7.4938 O 0 0 0 0 0 0 4.8074 0.0032 -0.0450 C 0 0 1 0 0 0 4.7021 0.9580 -0.5593 H 0 0 0 0 0 0 5.7986 -0.7606 -0.7991 N 0 0 0 0 0 0 5.9053 -2.0856 -0.6109 C 0 0 0 0 0 0 7.1231 -2.7505 -0.8542 C 0 0 0 0 0 0 7.2279 -4.1328 -0.6063 C 0 0 0 0 0 0 6.1174 -4.8491 -0.1187 C 0 0 0 0 0 0 4.8972 -4.1841 0.1153 C 0 0 0 0 0 0 4.7837 -2.7971 -0.1291 C 0 0 0 0 0 0 3.4682 -2.0837 0.0545 C 0 0 0 0 0 0 2.4439 -2.7362 0.2816 O 0 0 0 0 0 0 3.5079 -0.7243 -0.0539 N 0 0 0 0 0 0 2.3085 0.0427 -0.2223 C 0 0 0 0 0 0 2.1979 0.9494 -1.3035 C 0 0 0 0 0 0 1.0343 1.7256 -1.4704 C 0 0 0 0 0 0 -0.0315 1.6057 -0.5607 C 0 0 0 0 0 0 0.0644 0.7060 0.5158 C 0 0 0 0 0 0 1.2260 -0.0721 0.6850 C 0 0 0 0 0 0 -1.1469 2.3546 -0.7218 F 0 0 0 0 0 0 7.4213 0.5402 0.8101 H 0 0 0 0 0 0 6.5300 2.0569 0.9035 H 0 0 0 0 0 0 7.0556 1.2311 2.3663 H 0 0 0 0 0 0 3.9151 1.9315 1.7443 H 0 0 0 0 0 0 3.3787 0.4067 2.3942 H 0 0 0 0 0 0 4.8597 3.5382 3.2339 H 0 0 0 0 0 0 5.6582 4.1548 5.5233 H 0 0 0 0 0 0 4.7368 -0.6434 4.4030 H 0 0 0 0 0 0 5.3769 0.8097 8.8423 H 0 0 0 0 0 0 7.0632 0.6093 8.3109 H 0 0 0 0 0 0 6.6415 -0.2666 -1.0583 H 0 0 0 0 0 0 7.9828 -2.2090 -1.2210 H 0 0 0 0 0 0 8.1618 -4.6440 -0.7892 H 0 0 0 0 0 0 6.1974 -5.9107 0.0683 H 0 0 0 0 0 0 4.0424 -4.7417 0.4721 H 0 0 0 0 0 0 2.9959 1.0455 -2.0257 H 0 0 0 0 0 0 0.9522 2.4124 -2.2998 H 0 0 0 0 0 0 -0.7576 0.6130 1.2100 H 0 0 0 0 0 0 1.2773 -0.7584 1.5187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC01106045 > 2_S_14_4_1_3 > 14_S_25_16_2_15 > 55.9968 > 0.000102491 > 1 > 2_S_14_4_1_3 > 14_S_25_16_2_15 > 2_S_14_4_1_3 > 14_S_25_16_2_15 > ZINC01106045-760 $$$$ ZINC01107360 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 2.4766 1.4229 0.0299 C 0 0 0 0 0 0 1.2549 2.1215 0.0398 C 0 0 0 0 0 0 0.0376 1.4126 0.0329 C 0 0 0 0 0 0 0.0282 -0.0010 0.0161 C 0 0 0 0 0 0 1.2620 -0.6936 0.0063 C 0 0 0 0 0 0 2.4798 0.0155 0.0131 C 0 0 0 0 0 0 -1.2425 -0.7310 0.0093 C 0 0 0 0 0 0 -1.3532 -2.0690 0.0006 N 0 0 0 0 0 0 -0.6220 -2.7573 -0.0027 H 0 0 0 0 0 0 -2.6687 -2.2903 -0.0031 C 0 0 0 0 0 0 -3.3799 -1.1632 0.0032 N 0 0 0 0 0 0 -2.4475 -0.1438 0.0112 N 0 0 0 0 0 0 -3.3161 -3.9200 -0.0146 S 0 0 0 0 0 0 -5.0897 -3.5008 -0.0421 C 0 0 0 0 0 0 -6.0388 -4.6970 -0.0727 C 0 0 0 0 0 0 -5.5888 -5.8387 -0.1773 O 0 0 0 0 0 0 -7.4797 -4.4922 0.0078 N 0 0 0 0 0 0 -8.2132 -3.2932 0.0301 C 0 0 0 0 0 0 -7.8484 -1.9233 -0.0017 C 0 0 0 0 0 0 -8.8355 -0.9217 0.0265 C 0 0 0 0 0 0 -10.1932 -1.2751 0.0829 C 0 0 0 0 0 0 -10.5634 -2.6317 0.1103 C 0 0 0 0 0 0 -9.5931 -3.6600 0.0852 C 0 0 0 0 0 0 -9.6816 -5.0805 0.0987 C 0 0 0 0 0 0 -8.4008 -5.5619 0.0793 C 0 0 0 0 0 0 -8.0901 -7.0381 0.1080 C 0 0 0 0 0 0 -9.3268 -7.9102 0.4077 C 0 0 0 0 0 0 -10.6026 -7.3859 -0.2765 C 0 0 0 0 0 0 -10.9133 -5.9362 0.1376 C 0 0 0 0 0 0 3.4104 1.9672 0.0351 H 0 0 0 0 0 0 1.2491 3.2020 0.0526 H 0 0 0 0 0 0 -0.8943 1.9607 0.0407 H 0 0 0 0 0 0 1.2909 -1.7720 -0.0068 H 0 0 0 0 0 0 3.4184 -0.5199 0.0055 H 0 0 0 0 0 0 -5.3076 -2.9120 0.8486 H 0 0 0 0 0 0 -5.2798 -2.8927 -0.9261 H 0 0 0 0 0 0 -6.8257 -1.5915 -0.0489 H 0 0 0 0 0 0 -8.5498 0.1215 0.0033 H 0 0 0 0 0 0 -10.9522 -0.5050 0.1036 H 0 0 0 0 0 0 -11.6083 -2.8994 0.1517 H 0 0 0 0 0 0 -7.6764 -7.3308 -0.8579 H 0 0 0 0 0 0 -7.3299 -7.2608 0.8573 H 0 0 0 0 0 0 -9.1316 -8.9466 0.1307 H 0 0 0 0 0 0 -9.4990 -7.9107 1.4849 H 0 0 0 0 0 0 -10.4586 -7.4262 -1.3572 H 0 0 0 0 0 0 -11.4534 -8.0312 -0.0553 H 0 0 0 0 0 0 -11.3247 -5.9292 1.1476 H 0 0 0 0 0 0 -11.6881 -5.5251 -0.5104 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01107360 > 1.05007 > 0.000113665 > 1 > ZINC01107360-761 $$$$ ZINC01109344 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.7510 12.0470 1.4298 C 0 0 0 0 0 0 -0.5785 11.8144 0.4913 C 0 0 0 0 0 0 0.5663 12.6307 0.6115 C 0 0 0 0 0 0 1.6701 12.4405 -0.2394 C 0 0 0 0 0 0 1.6328 11.4339 -1.2203 C 0 0 0 0 0 0 0.4951 10.6157 -1.3485 C 0 0 0 0 0 0 -0.6167 10.7905 -0.4884 C 0 0 0 0 0 0 -1.7982 10.0060 -0.5910 N 0 0 0 0 0 0 -1.9753 8.7939 -1.1427 C 0 0 0 0 0 0 -1.0713 8.0873 -1.5935 O 0 0 0 0 0 0 -3.3909 8.2731 -1.0650 C 0 0 0 0 0 0 -4.4647 9.1708 -1.2839 C 0 0 0 0 0 0 -5.7998 8.7326 -1.2231 C 0 0 0 0 0 0 -6.0804 7.3829 -0.9558 C 0 0 0 0 0 0 -5.0285 6.4718 -0.7555 C 0 0 0 0 0 0 -3.6784 6.8995 -0.8015 C 0 0 0 0 0 0 -2.6042 5.9755 -0.6413 N 0 0 0 0 0 0 -2.5504 4.8429 0.0810 C 0 0 0 0 0 0 -3.5070 4.3454 0.6707 O 0 0 0 0 0 0 -1.2310 4.1318 0.0808 C 0 0 0 0 0 0 -1.1884 2.7252 0.1645 C 0 0 0 0 0 0 0.0602 2.0785 0.1928 C 0 0 0 0 0 0 1.2235 2.8684 0.1497 C 0 0 0 0 0 0 1.1991 4.2157 0.0874 N 0 0 0 0 0 0 -0.0031 4.8276 0.0618 C 0 0 0 0 0 0 0.1703 0.1811 0.2888 Br 0 0 0 0 0 0 -1.9833 11.1375 1.9849 H 0 0 0 0 0 0 -1.5291 12.8294 2.1561 H 0 0 0 0 0 0 -2.6347 12.3535 0.8698 H 0 0 0 0 0 0 0.6068 13.4096 1.3593 H 0 0 0 0 0 0 2.5443 13.0681 -0.1416 H 0 0 0 0 0 0 2.4768 11.2886 -1.8790 H 0 0 0 0 0 0 0.4970 9.8627 -2.1225 H 0 0 0 0 0 0 -2.6134 10.3842 -0.1384 H 0 0 0 0 0 0 -4.2748 10.2087 -1.5177 H 0 0 0 0 0 0 -6.6096 9.4282 -1.3928 H 0 0 0 0 0 0 -7.1038 7.0384 -0.9171 H 0 0 0 0 0 0 -5.2815 5.4363 -0.5798 H 0 0 0 0 0 0 -1.7351 6.2896 -1.0580 H 0 0 0 0 0 0 -2.0990 2.1447 0.2031 H 0 0 0 0 0 0 2.1998 2.4071 0.1694 H 0 0 0 0 0 0 0.0253 5.9072 0.0251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 M END > ZINC01109344 > -0.780532 > 7.65018e-05 > 1 > ZINC01109344-762 $$$$ ZINC01111761 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.7496 1.9618 2.7587 C 0 0 0 0 0 0 -4.2916 2.5012 1.4109 C 0 0 0 0 0 0 -3.7155 3.7177 1.2049 C 0 0 0 0 0 0 -3.3189 4.1901 -0.1995 C 0 0 2 0 0 0 -3.8775 5.1035 -0.4097 H 0 0 0 0 0 0 -3.7238 3.2058 -1.1949 N 0 0 0 0 0 0 -4.2829 2.0186 -0.9728 C 0 0 0 0 0 0 -4.5421 1.3305 -2.0697 N 0 0 0 0 0 0 -4.0950 2.2278 -3.0047 C 0 0 0 0 0 0 -3.5996 3.3740 -2.5316 N 0 0 0 0 0 0 -4.5304 1.6425 0.3398 N 0 0 0 0 0 0 -1.8203 4.4788 -0.2869 C 0 0 0 0 0 0 -0.8841 3.4222 -0.2160 C 0 0 0 0 0 0 0.4968 3.6963 -0.2201 C 0 0 0 0 0 0 0.9506 5.0265 -0.2862 C 0 0 0 0 0 0 0.0238 6.0826 -0.3666 C 0 0 0 0 0 0 -1.3584 5.8104 -0.3687 C 0 0 0 0 0 0 2.8161 5.3943 -0.2466 Br 0 0 0 0 0 0 -3.5168 4.6572 2.2998 C 0 0 0 0 0 0 -4.2418 5.6258 2.5197 O 0 0 0 0 0 0 -2.4218 4.3451 3.0102 N 0 0 0 0 0 0 -1.7993 5.0753 4.0512 C 0 0 0 0 0 0 -2.5063 5.9187 4.9393 C 0 0 0 0 0 0 -1.8188 6.6047 5.9569 C 0 0 0 0 0 0 -0.4281 6.4457 6.0956 C 0 0 0 0 0 0 0.2770 5.5977 5.2200 C 0 0 0 0 0 0 -0.4042 4.9016 4.1905 C 0 0 0 0 0 0 0.2149 4.0495 3.2971 O 0 0 0 0 0 0 1.6351 4.0288 3.2705 C 0 0 0 0 0 0 -5.2219 0.9828 2.6703 H 0 0 0 0 0 0 -3.9051 1.8619 3.4418 H 0 0 0 0 0 0 -5.4755 2.6381 3.2133 H 0 0 0 0 0 0 -4.1389 2.0303 -4.0662 H 0 0 0 0 0 0 -4.9792 0.7487 0.4758 H 0 0 0 0 0 0 -1.2218 2.3979 -0.1481 H 0 0 0 0 0 0 1.2107 2.8884 -0.1598 H 0 0 0 0 0 0 0.3753 7.1026 -0.4155 H 0 0 0 0 0 0 -2.0613 6.6304 -0.4116 H 0 0 0 0 0 0 -1.8578 3.5943 2.6413 H 0 0 0 0 0 0 -3.5754 6.0476 4.8544 H 0 0 0 0 0 0 -2.3613 7.2521 6.6308 H 0 0 0 0 0 0 0.0991 6.9728 6.8777 H 0 0 0 0 0 0 1.3416 5.4958 5.3621 H 0 0 0 0 0 0 2.0455 5.0231 3.0877 H 0 0 0 0 0 0 2.0461 3.6315 4.1992 H 0 0 0 0 0 0 1.9714 3.3821 2.4603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01111761 > 4_R_6_3_12_5 > 22.5289 > 9.92897e-05 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC01111761-763 $$$$ ZINC01111764 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.5900 8.2421 -2.3598 C 0 0 0 0 0 0 -1.9883 7.4973 -1.1764 C 0 0 0 0 0 0 -0.7934 6.8444 -1.1829 C 0 0 0 0 0 0 -0.2514 6.1507 0.0733 C 0 0 1 0 0 0 0.7024 6.6184 0.3222 H 0 0 0 0 0 0 -1.1450 6.3812 1.2010 N 0 0 0 0 0 0 -2.3127 7.0197 1.1862 C 0 0 0 0 0 0 -2.9122 7.0754 2.3614 N 0 0 0 0 0 0 -1.9805 6.4118 3.1169 C 0 0 0 0 0 0 -0.8961 5.9795 2.4688 N 0 0 0 0 0 0 -2.7607 7.5450 -0.0176 N 0 0 0 0 0 0 -0.0381 4.6558 -0.1651 C 0 0 0 0 0 0 1.2695 4.1358 -0.2788 C 0 0 0 0 0 0 1.4670 2.7738 -0.5798 C 0 0 0 0 0 0 0.3600 1.9247 -0.7651 C 0 0 0 0 0 0 -0.9456 2.4336 -0.6377 C 0 0 0 0 0 0 -1.1454 3.7955 -0.3429 C 0 0 0 0 0 0 0.6245 0.0939 -1.2073 Br 0 0 0 0 0 0 0.0600 6.8376 -2.3630 C 0 0 0 0 0 0 1.0493 7.5540 -2.5046 O 0 0 0 0 0 0 -0.3562 5.9242 -3.2537 N 0 0 0 0 0 0 0.2695 5.5000 -4.4507 C 0 0 0 0 0 0 1.0892 6.3405 -5.2392 C 0 0 0 0 0 0 1.6691 5.8498 -6.4232 C 0 0 0 0 0 0 1.4272 4.5241 -6.8267 C 0 0 0 0 0 0 0.6023 3.6883 -6.0497 C 0 0 0 0 0 0 0.0129 4.1709 -4.8547 C 0 0 0 0 0 0 -0.8104 3.4156 -4.0426 O 0 0 0 0 0 0 -0.9050 2.0219 -4.3011 C 0 0 0 0 0 0 -2.7797 7.5599 -3.1895 H 0 0 0 0 0 0 -3.5346 8.7240 -2.1046 H 0 0 0 0 0 0 -1.9074 9.0189 -2.7085 H 0 0 0 0 0 0 -2.1051 6.2451 4.1773 H 0 0 0 0 0 0 -3.6362 8.0466 0.0074 H 0 0 0 0 0 0 2.1268 4.7827 -0.1574 H 0 0 0 0 0 0 2.4678 2.3806 -0.6799 H 0 0 0 0 0 0 -1.7926 1.7788 -0.7794 H 0 0 0 0 0 0 -2.1525 4.1794 -0.2638 H 0 0 0 0 0 0 -1.1101 5.3263 -2.9505 H 0 0 0 0 0 0 1.2803 7.3638 -4.9507 H 0 0 0 0 0 0 2.2987 6.4931 -7.0208 H 0 0 0 0 0 0 1.8728 4.1481 -7.7364 H 0 0 0 0 0 0 0.4346 2.6800 -6.3951 H 0 0 0 0 0 0 -1.5140 1.5523 -3.5288 H 0 0 0 0 0 0 -1.3841 1.8255 -5.2609 H 0 0 0 0 0 0 0.0758 1.5444 -4.2801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01111764 > 4_S_6_3_12_5 > 22.5288 > 9.06852e-05 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC01111764-764 $$$$ ZINC01113046 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.8198 0.2479 2.2137 C 0 0 0 0 0 0 -1.2207 1.9598 2.2351 S 0 0 0 0 0 0 -0.4463 2.3033 0.6815 C 0 0 0 0 0 0 -0.3098 1.3113 -0.3111 C 0 0 0 0 0 0 0.3170 1.6249 -1.5317 C 0 0 0 0 0 0 0.8054 2.9245 -1.7675 C 0 0 0 0 0 0 0.6657 3.9301 -0.7801 C 0 0 0 0 0 0 0.0434 3.6026 0.4441 C 0 0 0 0 0 0 1.1400 5.2630 -0.9302 N 0 0 0 0 0 0 1.5638 5.9189 -2.0251 C 0 0 0 0 0 0 1.6098 5.4368 -3.1540 O 0 0 0 0 0 0 2.0052 7.3681 -1.8252 C 0 0 0 0 0 0 1.7949 8.0082 -0.1320 S 0 0 0 0 0 0 2.3687 9.6656 -0.2096 C 0 0 0 0 0 0 2.8525 10.1836 -1.3732 N 0 0 0 0 0 0 3.1486 11.4013 -0.9268 C 0 0 0 0 0 0 2.8551 11.5758 0.3717 N 0 0 0 0 0 0 2.3460 10.4265 0.8762 N 0 0 0 0 0 0 3.0915 12.7730 1.0971 C 0 0 0 0 0 0 3.2114 14.0250 0.4473 C 0 0 0 0 0 0 3.4457 15.1959 1.1955 C 0 0 0 0 0 0 3.5586 15.1284 2.5970 C 0 0 0 0 0 0 3.4322 13.8891 3.2521 C 0 0 0 0 0 0 3.1973 12.7181 2.5053 C 0 0 0 0 0 0 -2.5325 0.1004 1.4020 H 0 0 0 0 0 0 -0.9905 -0.4486 2.0903 H 0 0 0 0 0 0 -2.3209 0.0180 3.1540 H 0 0 0 0 0 0 -0.6740 0.3085 -0.1548 H 0 0 0 0 0 0 0.4273 0.8660 -2.2924 H 0 0 0 0 0 0 1.2886 3.1208 -2.7127 H 0 0 0 0 0 0 -0.0696 4.3497 1.2161 H 0 0 0 0 0 0 1.1305 5.8393 -0.0998 H 0 0 0 0 0 0 3.0551 7.4525 -2.1065 H 0 0 0 0 0 0 1.4422 8.0002 -2.5124 H 0 0 0 0 0 0 3.5946 12.1558 -1.5578 H 0 0 0 0 0 0 3.1124 14.1119 -0.6239 H 0 0 0 0 0 0 3.5340 16.1492 0.6942 H 0 0 0 0 0 0 3.7366 16.0273 3.1705 H 0 0 0 0 0 0 3.5131 13.8344 4.3282 H 0 0 0 0 0 0 3.0999 11.7716 3.0182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01113046 > -5.55954 > 0.000130281 > 1 > ZINC01113046-765 $$$$ ZINC01113429 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.3764 6.8396 -1.2218 C 0 0 0 0 0 0 1.4804 6.5111 0.1908 N 0 0 0 0 0 0 1.1253 5.3755 0.8315 C 0 0 0 0 0 0 1.4112 5.4066 2.1365 N 0 0 0 0 0 0 1.9433 6.6508 2.3791 N 0 0 0 0 0 0 1.9583 7.2676 1.1979 C 0 0 0 0 0 0 2.5503 8.9092 0.9349 S 0 0 0 0 0 0 2.8334 9.3977 2.6742 C 0 0 0 0 0 0 3.3332 10.8304 2.8597 C 0 0 0 0 0 0 3.3006 11.3349 3.9792 O 0 0 0 0 0 0 3.7821 11.4531 1.7571 N 0 0 0 0 0 0 4.2772 12.7777 1.5934 C 0 0 0 0 0 0 4.8923 13.4803 2.6579 C 0 0 0 0 0 0 5.4048 14.7751 2.4625 C 0 0 0 0 0 0 5.3199 15.3833 1.1986 C 0 0 0 0 0 0 4.7224 14.6964 0.1238 C 0 0 0 0 0 0 4.1976 13.3892 0.3122 C 0 0 0 0 0 0 3.5985 12.7321 -0.7920 C 0 0 0 0 0 0 3.5299 13.3589 -2.0512 C 0 0 0 0 0 0 4.0563 14.6511 -2.2263 C 0 0 0 0 0 0 4.6504 15.3188 -1.1399 C 0 0 0 0 0 0 0.5547 4.1908 0.2010 C 0 0 0 0 0 0 0.9702 2.8886 0.3059 C 0 0 0 0 0 0 0.1547 1.9824 -0.4355 C 0 0 0 0 0 0 -0.8790 2.6072 -1.0848 C 0 0 0 0 0 0 -0.8779 4.3260 -0.7890 S 0 0 0 0 0 0 0.4247 7.3357 -1.4118 H 0 0 0 0 0 0 2.1909 7.4996 -1.5200 H 0 0 0 0 0 0 1.4373 5.9341 -1.8256 H 0 0 0 0 0 0 1.9034 9.2849 3.2329 H 0 0 0 0 0 0 3.5613 8.7235 3.1267 H 0 0 0 0 0 0 3.6658 10.9163 0.9112 H 0 0 0 0 0 0 4.9903 13.0374 3.6379 H 0 0 0 0 0 0 5.8677 15.2994 3.2857 H 0 0 0 0 0 0 5.7183 16.3778 1.0590 H 0 0 0 0 0 0 3.1744 11.7448 -0.6964 H 0 0 0 0 0 0 3.0690 12.8481 -2.8843 H 0 0 0 0 0 0 4.0023 15.1323 -3.1922 H 0 0 0 0 0 0 5.0501 16.3124 -1.2815 H 0 0 0 0 0 0 1.8217 2.5659 0.8880 H 0 0 0 0 0 0 0.3500 0.9195 -0.4590 H 0 0 0 0 0 0 -1.6463 2.1658 -1.7055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC01113429 > 2.85788 > 8.77871e-05 > 1 > ZINC01113429-766 $$$$ ZINC01113928 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.6466 8.3026 -0.3904 C 0 0 0 0 0 0 3.1811 7.1409 0.4635 C 0 0 0 0 0 0 3.2595 7.2186 1.8689 C 0 0 0 0 0 0 2.8226 6.1376 2.6574 C 0 0 0 0 0 0 2.3072 4.9809 2.0443 C 0 0 0 0 0 0 2.2224 4.8909 0.6403 C 0 0 0 0 0 0 2.6620 5.9812 -0.1501 C 0 0 0 0 0 0 1.6852 3.6804 0.1276 N 0 0 0 0 0 0 1.4913 3.2714 -1.1368 C 0 0 0 0 0 0 1.7692 3.9334 -2.1329 O 0 0 0 0 0 0 0.8807 1.8813 -1.3220 C 0 0 0 0 0 0 0.5442 0.9742 0.2290 S 0 0 0 0 0 0 -0.1207 -0.5126 -0.4494 C 0 0 0 0 0 0 -0.2809 -0.7433 -1.7519 N 0 0 0 0 0 0 -0.8280 -2.0015 -1.8361 N 0 0 0 0 0 0 -0.9674 -2.4315 -0.5775 C 0 0 0 0 0 0 -0.5190 -1.5356 0.3313 N 0 0 0 0 0 0 -0.4643 -1.6386 1.7813 C 0 0 0 0 0 0 -1.5381 -3.7406 -0.2671 C 0 0 0 0 0 0 -1.0748 -4.8860 -0.9494 C 0 0 0 0 0 0 -1.6122 -6.1550 -0.6562 C 0 0 0 0 0 0 -2.6195 -6.2845 0.3194 C 0 0 0 0 0 0 -3.0924 -5.1448 0.9982 C 0 0 0 0 0 0 -2.5547 -3.8760 0.7043 C 0 0 0 0 0 0 1.8871 3.9431 2.8087 F 0 0 0 0 0 0 4.0898 7.9459 -1.3209 H 0 0 0 0 0 0 2.8042 8.9489 -0.6383 H 0 0 0 0 0 0 4.3962 8.8990 0.1307 H 0 0 0 0 0 0 3.6528 8.1043 2.3469 H 0 0 0 0 0 0 2.8803 6.1915 3.7341 H 0 0 0 0 0 0 2.6098 5.9516 -1.2275 H 0 0 0 0 0 0 1.4076 3.0100 0.8326 H 0 0 0 0 0 0 1.5588 1.2931 -1.9415 H 0 0 0 0 0 0 -0.0483 1.9914 -1.8824 H 0 0 0 0 0 0 -1.3501 -1.1747 2.2151 H 0 0 0 0 0 0 -0.4154 -2.6835 2.0875 H 0 0 0 0 0 0 0.4245 -1.1352 2.1623 H 0 0 0 0 0 0 -0.3058 -4.7870 -1.7028 H 0 0 0 0 0 0 -1.2535 -7.0276 -1.1831 H 0 0 0 0 0 0 -3.0337 -7.2576 0.5420 H 0 0 0 0 0 0 -3.8716 -5.2438 1.7403 H 0 0 0 0 0 0 -2.9310 -3.0047 1.2199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01113928 > -6.0637 > 0.000110631 > 1 > ZINC01113928-767 $$$$ ZINC01114129 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 6.8876 -0.8406 1.4687 C 0 0 0 0 0 0 5.9907 0.0644 0.6498 C 0 0 0 0 0 0 6.5502 0.9660 -0.2767 C 0 0 0 0 0 0 5.7124 1.8026 -1.0366 C 0 0 0 0 0 0 4.3157 1.7419 -0.8734 C 0 0 0 0 0 0 3.7381 0.8437 0.0567 C 0 0 0 0 0 0 4.5922 0.0073 0.8164 C 0 0 0 0 0 0 2.3164 0.7825 0.2273 N 0 0 0 0 0 0 1.6014 -0.3539 0.2819 C 0 0 0 0 0 0 2.0273 -1.5031 0.1708 O 0 0 0 0 0 0 0.1225 -0.0745 0.4977 C 0 0 0 0 0 0 0.0527 1.4550 0.5076 C 0 0 2 0 0 0 -0.4959 1.8074 -0.3664 H 0 0 0 0 0 0 1.5175 1.8544 0.3593 C 0 0 0 0 0 0 1.8642 3.0361 0.3802 O 0 0 0 0 0 0 -0.7427 2.1018 2.0144 S 0 0 0 0 0 0 -1.0113 3.8436 1.5562 C 0 0 0 0 0 0 -1.7489 4.5489 2.6487 C 0 0 0 0 0 0 -1.2312 4.6540 3.8872 N 0 0 0 0 0 0 -0.3446 4.2692 4.1702 H 0 0 0 0 0 0 -2.1507 5.3464 4.6539 C 0 0 0 0 0 0 -2.1926 5.7627 5.9959 C 0 0 0 0 0 0 -3.3222 6.4707 6.4539 C 0 0 0 0 0 0 -4.3886 6.7521 5.5728 C 0 0 0 0 0 0 -4.3349 6.3282 4.2270 C 0 0 0 0 0 0 -3.2160 5.6187 3.7457 C 0 0 0 0 0 0 -2.9461 5.1097 2.4862 N 0 0 0 0 0 0 7.0912 -0.3897 2.4401 H 0 0 0 0 0 0 6.4140 -1.8094 1.6308 H 0 0 0 0 0 0 7.8381 -1.0128 0.9630 H 0 0 0 0 0 0 7.6212 1.0198 -0.4093 H 0 0 0 0 0 0 6.1420 2.4939 -1.7468 H 0 0 0 0 0 0 3.6948 2.3960 -1.4688 H 0 0 0 0 0 0 4.1779 -0.6889 1.5320 H 0 0 0 0 0 0 -0.1996 -0.5206 1.4389 H 0 0 0 0 0 0 -0.4644 -0.5071 -0.3125 H 0 0 0 0 0 0 -0.0653 4.3550 1.3825 H 0 0 0 0 0 0 -1.5908 3.8975 0.6339 H 0 0 0 0 0 0 -1.3760 5.5465 6.6674 H 0 0 0 0 0 0 -3.3741 6.8004 7.4832 H 0 0 0 0 0 0 -5.2525 7.2957 5.9302 H 0 0 0 0 0 0 -5.1467 6.5400 3.5493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC01114129 > 12_R_16_14_11_13 > 22.2067 > 8.01331e-05 > 1 > 12_R_16_14_11_13 > 12_R_16_14_11_13 > ZINC01114129-768 $$$$ ZINC01114129 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 5.7366 -0.0235 2.9851 C 0 0 0 0 0 0 5.0496 0.9026 2.0024 C 0 0 0 0 0 0 5.6934 2.0791 1.5711 C 0 0 0 0 0 0 5.0596 2.9295 0.6470 C 0 0 0 0 0 0 3.7804 2.6104 0.1541 C 0 0 0 0 0 0 3.1182 1.4349 0.5845 C 0 0 0 0 0 0 3.7667 0.5850 1.5128 C 0 0 0 0 0 0 1.8129 1.1137 0.0941 N 0 0 0 0 0 0 1.4407 -0.0899 -0.3731 C 0 0 0 0 0 0 2.1449 -1.0904 -0.4816 O 0 0 0 0 0 0 -0.0283 -0.0988 -0.7718 C 0 0 0 0 0 0 -0.4783 1.3429 -0.5058 C 0 0 2 0 0 0 -0.7213 1.8317 -1.4500 H 0 0 0 0 0 0 0.7872 1.9753 0.0639 C 0 0 0 0 0 0 0.7828 3.1375 0.4868 O 0 0 0 0 0 0 -1.9241 1.4276 0.6123 S 0 0 0 0 0 0 -2.3982 3.1846 0.5438 C 0 0 0 0 0 0 -2.1043 3.8484 1.8562 C 0 0 0 0 0 0 -0.8708 4.2128 2.3001 N 0 0 0 0 0 0 -0.0194 4.0321 1.7556 H 0 0 0 0 0 0 -0.9662 4.7852 3.5628 C 0 0 0 0 0 0 0.0020 5.3004 4.4178 C 0 0 0 0 0 0 -0.4545 5.8120 5.6520 C 0 0 0 0 0 0 -1.8238 5.7964 5.9934 C 0 0 0 0 0 0 -2.7968 5.2677 5.1163 C 0 0 0 0 0 0 -2.3344 4.7667 3.9029 C 0 0 0 0 0 0 5.4295 0.2101 4.0045 H 0 0 0 0 0 0 5.4836 -1.0641 2.7786 H 0 0 0 0 0 0 6.8211 0.0737 2.9225 H 0 0 0 0 0 0 6.6790 2.3284 1.9385 H 0 0 0 0 0 0 5.5618 3.8249 0.3098 H 0 0 0 0 0 0 3.3207 3.2760 -0.5621 H 0 0 0 0 0 0 3.2887 -0.3245 1.8495 H 0 0 0 0 0 0 -0.5645 -0.8319 -0.1684 H 0 0 0 0 0 0 -0.1281 -0.3747 -1.8220 H 0 0 0 0 0 0 -1.8742 3.6982 -0.2634 H 0 0 0 0 0 0 -3.4647 3.2545 0.3269 H 0 0 0 0 0 0 1.0547 5.3156 4.1670 H 0 0 0 0 0 0 0.2601 6.2253 6.3543 H 0 0 0 0 0 0 -2.1311 6.1989 6.9517 H 0 0 0 0 0 0 -3.8413 5.2623 5.3969 H 0 0 0 0 0 0 -3.0034 4.1793 2.8289 N 0 3 0 0 0 0 -3.9993 4.0056 2.7692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 42 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC01114129 > 12_R_16_14_11_13 > 46.4909 > 6.86569e-05 > 1 > 12_R_16_14_11_13 > 12_R_16_14_11_13 > ZINC01114129-769 $$$$ ZINC01114132 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.1676 -1.2777 1.0034 C 0 0 0 0 0 0 1.2710 -0.1507 0.5340 C 0 0 0 0 0 0 0.0279 -0.4368 -0.0637 C 0 0 0 0 0 0 -0.8013 0.6135 -0.4976 C 0 0 0 0 0 0 -0.3925 1.9506 -0.3363 C 0 0 0 0 0 0 0.8528 2.2548 0.2653 C 0 0 0 0 0 0 1.6780 1.1886 0.6996 C 0 0 0 0 0 0 1.2703 3.6158 0.4312 N 0 0 0 0 0 0 0.4925 4.6005 0.9115 C 0 0 0 0 0 0 -0.6693 4.5013 1.3047 O 0 0 0 0 0 0 1.2265 5.9318 0.9358 C 0 0 0 0 0 0 2.6265 5.5693 0.4330 C 0 0 1 0 0 0 3.3536 5.6954 1.2357 H 0 0 0 0 0 0 2.4925 4.0813 0.1241 C 0 0 0 0 0 0 3.4265 3.4417 -0.3614 O 0 0 0 0 0 0 3.1318 6.5806 -0.9966 S 0 0 0 0 0 0 4.9072 6.1895 -1.1008 C 0 0 0 0 0 0 5.5459 7.0057 -2.1782 C 0 0 0 0 0 0 5.1459 6.9077 -3.4602 N 0 0 0 0 0 0 4.4029 6.3091 -3.7824 H 0 0 0 0 0 0 5.9205 7.7866 -4.1952 C 0 0 0 0 0 0 5.9815 8.1380 -5.5549 C 0 0 0 0 0 0 6.9233 9.1026 -5.9670 C 0 0 0 0 0 0 7.7861 9.7004 -5.0231 C 0 0 0 0 0 0 7.7147 9.3393 -3.6599 C 0 0 0 0 0 0 6.7812 8.3774 -3.2238 C 0 0 0 0 0 0 6.5324 7.8733 -1.9580 N 0 0 0 0 0 0 2.0061 -1.4695 2.0643 H 0 0 0 0 0 0 1.9637 -2.1964 0.4527 H 0 0 0 0 0 0 3.2175 -1.0235 0.8548 H 0 0 0 0 0 0 -0.2954 -1.4599 -0.1910 H 0 0 0 0 0 0 -1.7555 0.3938 -0.9539 H 0 0 0 0 0 0 -1.0492 2.7391 -0.6757 H 0 0 0 0 0 0 2.6334 1.3919 1.1623 H 0 0 0 0 0 0 1.2452 6.3328 1.9492 H 0 0 0 0 0 0 0.7134 6.6433 0.2882 H 0 0 0 0 0 0 5.3896 6.4068 -0.1471 H 0 0 0 0 0 0 5.0653 5.1338 -1.3181 H 0 0 0 0 0 0 5.3210 7.6794 -6.2745 H 0 0 0 0 0 0 6.9867 9.3870 -7.0090 H 0 0 0 0 0 0 8.5065 10.4398 -5.3455 H 0 0 0 0 0 0 8.3711 9.7929 -2.9342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC01114132 > 12_S_16_14_11_13 > 22.2058 > 0.000174245 > 1 > 12_S_16_14_11_13 > 12_S_16_14_11_13 > ZINC01114132-770 $$$$ ZINC01114132 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.9364 -0.1854 0.4959 C 0 0 0 0 0 0 2.8530 0.5920 -0.2235 C 0 0 0 0 0 0 2.1608 0.0028 -1.2996 C 0 0 0 0 0 0 1.1459 0.7186 -1.9603 C 0 0 0 0 0 0 0.8221 2.0260 -1.5524 C 0 0 0 0 0 0 1.5137 2.6335 -0.4772 C 0 0 0 0 0 0 2.5312 1.9027 0.1836 C 0 0 0 0 0 0 1.1934 3.9664 -0.0685 N 0 0 0 0 0 0 -0.0492 4.4237 0.1592 C 0 0 0 0 0 0 -1.0963 3.7865 0.0811 O 0 0 0 0 0 0 -0.0356 5.8981 0.5369 C 0 0 0 0 0 0 1.4569 6.2513 0.5403 C 0 0 1 0 0 0 1.7768 6.4869 1.5560 H 0 0 0 0 0 0 2.1001 4.9355 0.1146 C 0 0 0 0 0 0 3.3189 4.8563 -0.0797 O 0 0 0 0 0 0 1.8417 7.6610 -0.5608 S 0 0 0 0 0 0 3.5873 8.0174 -0.1833 C 0 0 0 0 0 0 4.4506 7.6561 -1.3555 C 0 0 0 0 0 0 4.9955 8.5129 -2.2681 N 0 0 0 0 0 0 4.8713 9.5179 -2.2533 H 0 0 0 0 0 0 5.7197 7.7882 -3.2148 C 0 0 0 0 0 0 6.4481 8.1943 -4.3291 C 0 0 0 0 0 0 7.0629 7.1740 -5.0882 C 0 0 0 0 0 0 6.9403 5.8141 -4.7311 C 0 0 0 0 0 0 6.1984 5.4149 -3.5980 C 0 0 0 0 0 0 5.6005 6.4293 -2.8582 C 0 0 0 0 0 0 4.0105 0.1204 1.5399 H 0 0 0 0 0 0 3.7241 -1.2550 0.4770 H 0 0 0 0 0 0 4.9021 -0.0196 0.0182 H 0 0 0 0 0 0 2.3969 -1.0034 -1.6167 H 0 0 0 0 0 0 0.6076 0.2595 -2.7772 H 0 0 0 0 0 0 0.0310 2.5504 -2.0701 H 0 0 0 0 0 0 3.0675 2.3391 1.0141 H 0 0 0 0 0 0 -0.4940 6.0362 1.5166 H 0 0 0 0 0 0 -0.6077 6.4670 -0.1967 H 0 0 0 0 0 0 3.6915 9.0807 0.0355 H 0 0 0 0 0 0 3.9126 7.4756 0.7058 H 0 0 0 0 0 0 6.5511 9.2308 -4.6203 H 0 0 0 0 0 0 7.6412 7.4366 -5.9665 H 0 0 0 0 0 0 7.4261 5.0620 -5.3418 H 0 0 0 0 0 0 6.1092 4.3690 -3.3348 H 0 0 0 0 0 0 4.8144 6.3945 -1.7127 N 0 3 0 0 0 0 4.4933 5.5673 -1.1971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 42 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC01114132 > 12_S_16_14_11_13 > 46.7587 > 0.000105829 > 1 > 12_S_16_14_11_13 > 12_S_16_14_11_13 > ZINC01114132-771 $$$$ ZINC01114605 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.4039 2.2073 -2.7488 C 0 0 0 0 0 0 5.2494 2.3923 -1.2369 C 0 0 0 0 0 0 4.1898 1.5734 -0.7752 O 0 0 0 0 0 0 3.8724 1.5745 0.5327 C 0 0 0 0 0 0 4.4535 2.2552 1.3790 O 0 0 0 0 0 0 2.7592 0.6824 0.8668 C 0 0 0 0 0 0 2.1722 0.4325 2.0898 C 0 0 0 0 0 0 1.1210 -0.4903 2.0242 N 0 0 0 0 0 0 0.9124 -0.9318 0.7845 C 0 0 0 0 0 0 2.0013 -0.2428 -0.4138 S 0 0 0 0 0 0 -0.1183 -1.8669 0.5755 N 0 0 0 0 0 0 -0.5021 -2.4413 -0.5755 C 0 0 0 0 0 0 0.0174 -2.2226 -1.6694 O 0 0 0 0 0 0 -1.6720 -3.4337 -0.4847 C 0 0 2 0 0 0 -2.9183 -2.7216 0.0223 C 0 0 0 0 0 0 -3.7118 -1.9449 -0.8496 C 0 0 0 0 0 0 -4.8551 -1.2837 -0.3612 C 0 0 0 0 0 0 -5.2080 -1.3980 0.9974 C 0 0 0 0 0 0 -4.4193 -2.1755 1.8676 C 0 0 0 0 0 0 -3.2771 -2.8428 1.3848 C 0 0 0 0 0 0 -2.5212 -3.5905 2.2564 O 0 0 0 0 0 0 -1.7477 -4.6116 1.7575 C 0 0 0 0 0 0 -1.2943 -4.5998 0.4180 C 0 0 0 0 0 0 -0.4990 -5.6608 -0.0668 C 0 0 0 0 0 0 -0.1496 -6.7260 0.7854 C 0 0 0 0 0 0 -0.5946 -6.7338 2.1215 C 0 0 0 0 0 0 -1.3911 -5.6778 2.6055 C 0 0 0 0 0 0 2.5294 1.0219 3.4216 C 0 0 0 0 0 0 6.2138 2.8262 -3.1350 H 0 0 0 0 0 0 5.6283 1.1693 -2.9951 H 0 0 0 0 0 0 4.4894 2.4865 -3.2726 H 0 0 0 0 0 0 5.0385 3.4371 -1.0043 H 0 0 0 0 0 0 6.1755 2.1221 -0.7273 H 0 0 0 0 0 0 -0.6329 -2.1384 1.3992 H 0 0 0 0 0 0 -1.8818 -3.8250 -1.4812 H 0 0 0 0 0 0 -3.4416 -1.8490 -1.8920 H 0 0 0 0 0 0 -5.4605 -0.6867 -1.0284 H 0 0 0 0 0 0 -6.0842 -0.8896 1.3730 H 0 0 0 0 0 0 -4.6910 -2.2634 2.9095 H 0 0 0 0 0 0 -0.1497 -5.6562 -1.0899 H 0 0 0 0 0 0 0.4619 -7.5364 0.4146 H 0 0 0 0 0 0 -0.3254 -7.5500 2.7762 H 0 0 0 0 0 0 -1.7327 -5.6849 3.6303 H 0 0 0 0 0 0 3.5611 0.7927 3.6884 H 0 0 0 0 0 0 2.4248 2.1069 3.4116 H 0 0 0 0 0 0 1.8914 0.6381 4.2181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01114605 > 14_ANS_12_15_23_35 > -11.5538 > 0.000116524 > 1 > 14_ANS_12_15_23_35 > 14_ANS_12_15_23_35 > ZINC01114605-772 $$$$ ZINC01114737 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.6436 12.5865 -1.0995 C 0 0 0 0 0 0 -0.4509 12.9155 -0.2711 C 0 0 0 0 0 0 -1.5367 12.0234 -0.1332 C 0 0 0 0 0 0 -1.5421 10.7934 -0.8217 C 0 0 0 0 0 0 -0.4260 10.4825 -1.6532 C 0 0 0 0 0 0 0.6612 11.3619 -1.7977 C 0 0 0 0 0 0 -0.7339 9.2362 -2.1704 N 0 0 0 0 0 0 -0.1816 8.6761 -2.7991 H 0 0 0 0 0 0 -1.9328 8.8882 -1.6682 C 0 0 0 0 0 0 -2.4796 9.7736 -0.8385 N 0 0 0 0 0 0 -2.5695 7.5794 -1.9993 C 0 0 0 0 0 0 -2.3204 6.5298 -0.9115 C 0 0 0 0 0 0 -3.1072 4.9430 -1.3210 S 0 0 0 0 0 0 -2.5807 3.9201 0.0919 C 0 0 1 0 0 0 -2.6495 4.5087 1.0073 H 0 0 0 0 0 0 -3.4179 2.6450 0.2281 C 0 0 0 0 0 0 -2.3741 1.5398 0.2104 C 0 0 0 0 0 0 -2.6872 0.3559 0.3318 O 0 0 0 0 0 0 -1.1347 2.0319 0.0483 N 0 0 0 0 0 0 -1.1613 3.3725 -0.0342 C 0 0 0 0 0 0 -0.1919 4.1169 -0.1859 O 0 0 0 0 0 0 0.0550 1.2356 -0.0301 C 0 0 0 0 0 0 0.3004 0.2094 0.9153 C 0 0 0 0 0 0 1.4695 -0.5722 0.8364 C 0 0 0 0 0 0 2.4076 -0.3382 -0.1866 C 0 0 0 0 0 0 2.1764 0.6771 -1.1318 C 0 0 0 0 0 0 1.0082 1.4589 -1.0549 C 0 0 0 0 0 0 3.0769 0.9011 -2.1173 F 0 0 0 0 0 0 1.4706 13.2774 -1.1972 H 0 0 0 0 0 0 -0.4583 13.8564 0.2620 H 0 0 0 0 0 0 -2.3755 12.2688 0.4986 H 0 0 0 0 0 0 1.4974 11.1081 -2.4307 H 0 0 0 0 0 0 -2.1943 7.2264 -2.9602 H 0 0 0 0 0 0 -3.6414 7.7397 -2.1232 H 0 0 0 0 0 0 -2.7102 6.8866 0.0427 H 0 0 0 0 0 0 -1.2474 6.3885 -0.7844 H 0 0 0 0 0 0 -4.1139 2.5035 -0.5991 H 0 0 0 0 0 0 -3.9773 2.6196 1.1633 H 0 0 0 0 0 0 -0.4074 0.0089 1.7078 H 0 0 0 0 0 0 1.6454 -1.3540 1.5607 H 0 0 0 0 0 0 3.3049 -0.9356 -0.2514 H 0 0 0 0 0 0 0.8574 2.2325 -1.7936 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 42 1 0 0 0 M END > ZINC01114737 > 14_S_13_20_16_15 > 21.9421 > 0.000106196 > 1 > 14_S_13_20_16_15 > 14_S_13_20_16_15 > ZINC01114737-773 $$$$ ZINC01114737 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.6087 10.4218 -0.2154 C 0 0 0 0 0 0 0.8619 11.4269 -0.8664 C 0 0 0 0 0 0 -0.4052 11.1565 -1.4290 C 0 0 0 0 0 0 -0.8749 9.8520 -1.3078 C 0 0 0 0 0 0 -0.1274 8.8487 -0.6560 C 0 0 0 0 0 0 1.1210 9.1021 -0.0975 C 0 0 0 0 0 0 -0.8904 7.6879 -0.7217 N 0 0 0 0 0 0 -0.6594 6.7617 -0.3484 H 0 0 0 0 0 0 -2.0545 7.9348 -1.3813 C 0 0 0 0 0 0 -3.1103 6.9112 -1.6514 C 0 0 0 0 0 0 -3.8871 6.5278 -0.3767 C 0 0 0 0 0 0 -4.4615 4.8038 -0.4457 S 0 0 0 0 0 0 -3.2677 3.9338 0.6371 C 0 0 1 0 0 0 -3.3330 4.3528 1.6419 H 0 0 0 0 0 0 -3.5335 2.4239 0.6841 C 0 0 0 0 0 0 -2.2027 1.8168 0.2653 C 0 0 0 0 0 0 -2.0369 0.6017 0.1966 O 0 0 0 0 0 0 -1.2942 2.7678 -0.0099 N 0 0 0 0 0 0 -1.8087 3.9906 0.1841 C 0 0 0 0 0 0 -1.2126 5.0672 0.0407 O 0 0 0 0 0 0 0.0471 2.5182 -0.4475 C 0 0 0 0 0 0 0.8646 1.5774 0.2253 C 0 0 0 0 0 0 2.1865 1.3443 -0.2022 C 0 0 0 0 0 0 2.7091 2.0494 -1.3031 C 0 0 0 0 0 0 1.9064 2.9839 -1.9809 C 0 0 0 0 0 0 0.5831 3.2129 -1.5602 C 0 0 0 0 0 0 2.4033 3.6726 -3.0344 F 0 0 0 0 0 0 2.5781 10.6708 0.2005 H 0 0 0 0 0 0 1.2745 12.4267 -0.9357 H 0 0 0 0 0 0 -0.9618 11.9393 -1.9262 H 0 0 0 0 0 0 1.7045 8.3393 0.4007 H 0 0 0 0 0 0 -2.6203 6.0340 -2.0765 H 0 0 0 0 0 0 -3.7974 7.2696 -2.4190 H 0 0 0 0 0 0 -4.7419 7.1927 -0.2470 H 0 0 0 0 0 0 -3.2770 6.6469 0.5193 H 0 0 0 0 0 0 -4.3131 2.1061 -0.0090 H 0 0 0 0 0 0 -3.8015 2.0844 1.6850 H 0 0 0 0 0 0 0.4863 1.0194 1.0714 H 0 0 0 0 0 0 2.8005 0.6198 0.3138 H 0 0 0 0 0 0 3.7228 1.8722 -1.6322 H 0 0 0 0 0 0 -0.0104 3.9280 -2.1089 H 0 0 0 0 0 0 -2.0572 9.2507 -1.7407 N 0 3 0 0 0 0 -2.8036 9.7037 -2.2542 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 42 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC01114737 > 13_S_12_19_15_14 > 54.5609 > 0.000127271 > 1 > 13_S_12_19_15_14 > 13_S_12_19_15_14 > ZINC01114737-774 $$$$ ZINC01114740 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.2904 0.9288 -0.1173 C 0 0 0 0 0 0 -0.8626 1.4316 0.5233 C 0 0 0 0 0 0 -0.9413 2.7934 0.8881 C 0 0 0 0 0 0 0.1302 3.6682 0.6176 C 0 0 0 0 0 0 1.2843 3.1384 -0.0311 C 0 0 0 0 0 0 1.3748 1.7845 -0.3990 C 0 0 0 0 0 0 2.1289 4.2286 -0.1500 N 0 0 0 0 0 0 3.0506 4.2517 -0.5533 H 0 0 0 0 0 0 1.4912 5.2806 0.3963 C 0 0 0 0 0 0 0.2784 5.0204 0.8772 N 0 0 0 0 0 0 2.1090 6.6397 0.4284 C 0 0 0 0 0 0 1.5485 7.5584 -0.6636 C 0 0 0 0 0 0 2.3722 9.1797 -0.6513 S 0 0 0 0 0 0 1.7005 9.9483 -2.1623 C 0 0 2 0 0 0 1.7546 9.2327 -2.9831 H 0 0 0 0 0 0 2.4538 11.2290 -2.5339 C 0 0 0 0 0 0 1.3518 12.2734 -2.6083 C 0 0 0 0 0 0 1.5901 13.4391 -2.9226 O 0 0 0 0 0 0 0.1524 11.7500 -2.3062 N 0 0 0 0 0 0 0.2592 10.4380 -2.0369 C 0 0 0 0 0 0 -0.6577 9.6762 -1.7320 O 0 0 0 0 0 0 -1.0752 12.4904 -2.2780 C 0 0 0 0 0 0 -1.1489 13.7382 -1.6110 C 0 0 0 0 0 0 -2.3543 14.4661 -1.5845 C 0 0 0 0 0 0 -3.5007 13.9571 -2.2232 C 0 0 0 0 0 0 -3.4418 12.7197 -2.8888 C 0 0 0 0 0 0 -2.2378 11.9904 -2.9162 C 0 0 0 0 0 0 -4.5431 12.2317 -3.5062 F 0 0 0 0 0 0 0.3393 -0.1166 -0.3920 H 0 0 0 0 0 0 -1.6916 0.7706 0.7364 H 0 0 0 0 0 0 -1.8195 3.1844 1.3772 H 0 0 0 0 0 0 2.2566 1.4015 -0.8888 H 0 0 0 0 0 0 1.9251 7.0778 1.4103 H 0 0 0 0 0 0 3.1905 6.5472 0.3271 H 0 0 0 0 0 0 1.6857 7.0962 -1.6413 H 0 0 0 0 0 0 0.4751 7.6857 -0.5178 H 0 0 0 0 0 0 3.1863 11.5251 -1.7827 H 0 0 0 0 0 0 2.9564 11.1444 -3.4974 H 0 0 0 0 0 0 -0.2806 14.1507 -1.1159 H 0 0 0 0 0 0 -2.3987 15.4176 -1.0749 H 0 0 0 0 0 0 -4.4269 14.5121 -2.2063 H 0 0 0 0 0 0 -2.2234 11.0418 -3.4327 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 42 1 0 0 0 M END > ZINC01114740 > 14_R_13_20_16_15 > 23.3324 > 7.52027e-05 > 1 > 14_R_13_20_16_15 > 14_R_13_20_16_15 > ZINC01114740-775 $$$$ ZINC01114740 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.0465 2.5324 0.4189 C 0 0 0 0 0 0 -1.9281 3.3571 -0.3121 C 0 0 0 0 0 0 -1.5628 4.6653 -0.6979 C 0 0 0 0 0 0 -0.2948 5.0935 -0.3192 C 0 0 0 0 0 0 0.5875 4.2707 0.4121 C 0 0 0 0 0 0 0.2389 2.9794 0.7971 C 0 0 0 0 0 0 1.7505 5.0145 0.6157 N 0 0 0 0 0 0 2.5746 4.7078 1.1183 H 0 0 0 0 0 0 1.6078 6.2444 0.0430 C 0 0 0 0 0 0 2.5968 7.3657 0.0261 C 0 0 0 0 0 0 3.2452 7.5479 -1.3601 C 0 0 0 0 0 0 3.6824 9.2873 -1.6618 S 0 0 0 0 0 0 2.3624 9.8460 -2.8021 C 0 0 2 0 0 0 2.3987 9.2380 -3.7068 H 0 0 0 0 0 0 2.5105 11.3283 -3.1663 C 0 0 0 0 0 0 1.1563 11.9190 -2.8028 C 0 0 0 0 0 0 0.8966 13.1057 -2.9848 O 0 0 0 0 0 0 0.3375 10.9887 -2.2830 N 0 0 0 0 0 0 0.9405 9.7916 -2.2424 C 0 0 0 0 0 0 0.4500 8.7390 -1.8110 O 0 0 0 0 0 0 -0.9982 11.2352 -1.8249 C 0 0 0 0 0 0 -1.2807 12.3367 -0.9801 C 0 0 0 0 0 0 -2.5921 12.5679 -0.5204 C 0 0 0 0 0 0 -3.6360 11.7004 -0.8940 C 0 0 0 0 0 0 -3.3693 10.6050 -1.7342 C 0 0 0 0 0 0 -2.0615 10.3773 -2.2018 C 0 0 0 0 0 0 -4.3653 9.7602 -2.0885 F 0 0 0 0 0 0 -1.3678 1.5349 0.6954 H 0 0 0 0 0 0 -2.9067 2.9763 -0.5806 H 0 0 0 0 0 0 -2.2492 5.2890 -1.2554 H 0 0 0 0 0 0 0.8999 2.3334 1.3588 H 0 0 0 0 0 0 2.0721 8.2753 0.3223 H 0 0 0 0 0 0 3.3643 7.2043 0.7841 H 0 0 0 0 0 0 4.1389 6.9275 -1.4387 H 0 0 0 0 0 0 2.5823 7.2201 -2.1616 H 0 0 0 0 0 0 3.2918 11.8316 -2.5960 H 0 0 0 0 0 0 2.7098 11.4733 -4.2285 H 0 0 0 0 0 0 -0.4980 13.0210 -0.6810 H 0 0 0 0 0 0 -2.7987 13.4152 0.1178 H 0 0 0 0 0 0 -4.6424 11.8754 -0.5422 H 0 0 0 0 0 0 -1.8928 9.5345 -2.8551 H 0 0 0 0 0 0 0.3736 6.2950 -0.5269 N 0 3 0 0 0 0 0.0376 7.1236 -1.0272 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 42 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC01114740 > 13_R_12_19_15_14 > 54.6595 > 0.00010432 > 1 > 13_R_12_19_15_14 > 13_R_12_19_15_14 > ZINC01114740-776 $$$$ ZINC01115164 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 8.3040 6.2800 2.3552 C 0 0 0 0 0 0 7.3750 6.0368 1.3208 C 0 0 0 0 0 0 6.0300 5.7643 1.6381 C 0 0 0 0 0 0 5.6508 5.7426 2.9890 C 0 0 0 0 0 0 6.5548 5.9793 4.0541 C 0 0 0 0 0 0 7.8978 6.2512 3.7083 C 0 0 0 0 0 0 5.7850 5.8628 5.2553 C 0 0 0 0 0 0 4.4952 5.5708 4.8738 C 0 0 0 0 0 0 4.3941 5.4984 3.4995 O 0 0 0 0 0 0 3.2827 5.3307 5.6828 C 0 0 0 0 0 0 3.3604 5.3278 6.9098 O 0 0 0 0 0 0 2.1858 5.1412 4.9252 N 0 0 0 0 0 0 0.8973 4.8262 5.2260 C 0 0 0 0 0 0 0.2401 4.5020 6.7335 S 0 0 0 0 0 0 0.2275 4.7637 4.0439 N 0 0 0 0 0 0 -1.0966 4.3415 3.7475 C 0 0 0 0 0 0 -2.2332 4.8184 4.4404 C 0 0 0 0 0 0 -3.5245 4.4344 4.0325 C 0 0 0 0 0 0 -3.6889 3.5954 2.9148 C 0 0 0 0 0 0 -2.5622 3.1436 2.2015 C 0 0 0 0 0 0 -1.2623 3.5123 2.6098 C 0 0 0 0 0 0 -0.1826 3.0828 1.9144 N 0 0 0 0 0 0 0.7360 2.0928 2.4788 C 0 0 0 0 0 0 2.1660 2.2944 1.9417 C 0 0 0 0 0 0 2.1574 2.2749 0.5173 O 0 0 0 0 0 0 1.3314 3.2995 -0.0281 C 0 0 0 0 0 0 -0.1215 3.1232 0.4550 C 0 0 0 0 0 0 9.3367 6.4885 2.1091 H 0 0 0 0 0 0 7.6966 6.0587 0.2881 H 0 0 0 0 0 0 5.3037 5.5725 0.8634 H 0 0 0 0 0 0 8.6196 6.4369 4.4897 H 0 0 0 0 0 0 6.1353 5.9740 6.2711 H 0 0 0 0 0 0 2.4213 5.2538 3.9534 H 0 0 0 0 0 0 0.7802 4.7766 3.2011 H 0 0 0 0 0 0 -2.1264 5.4872 5.2819 H 0 0 0 0 0 0 -4.3882 4.7921 4.5747 H 0 0 0 0 0 0 -4.6801 3.3018 2.6007 H 0 0 0 0 0 0 -2.7030 2.5016 1.3448 H 0 0 0 0 0 0 0.3826 1.0959 2.2108 H 0 0 0 0 0 0 0.7340 2.1331 3.5692 H 0 0 0 0 0 0 2.8183 1.4994 2.3038 H 0 0 0 0 0 0 2.5857 3.2358 2.2996 H 0 0 0 0 0 0 1.7169 4.2795 0.2578 H 0 0 0 0 0 0 1.3738 3.2476 -1.1163 H 0 0 0 0 0 0 -0.7392 3.9383 0.0746 H 0 0 0 0 0 0 -0.5343 2.1969 0.0526 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01115164 > 22.787 > 9.55839e-05 > 1 > ZINC01115164-777 $$$$ ZINC01115269 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.3269 -2.6305 -1.1481 C 0 0 0 0 0 0 4.2696 -1.5255 -1.3055 C 0 0 2 0 0 0 3.4325 -1.9649 -1.8522 H 0 0 0 0 0 0 4.8031 -0.4018 -2.1743 C 0 0 0 0 0 0 5.4500 0.6474 -1.6492 C 0 0 0 0 0 0 5.7036 0.7512 -0.1597 C 0 0 0 0 0 0 4.5342 0.1831 0.6894 C 0 0 2 0 0 0 4.9071 -0.0874 1.6777 H 0 0 0 0 0 0 3.7521 -1.0046 0.0692 C 0 0 1 0 0 0 3.7079 -1.8306 0.7798 H 0 0 0 0 0 0 2.3274 -0.4471 -0.0209 C 0 0 0 0 0 0 1.3981 -1.1166 -0.4761 O 0 0 0 0 0 0 2.2429 0.7996 0.4660 N 0 0 0 0 0 0 3.4380 1.2291 0.8965 C 0 0 0 0 0 0 3.6744 2.3148 1.4294 O 0 0 0 0 0 0 1.0444 1.5807 0.4944 C 0 0 0 0 0 0 -0.1524 1.0483 1.0290 C 0 0 0 0 0 0 -1.3302 1.8182 1.0448 C 0 0 0 0 0 0 -1.3246 3.1304 0.5352 C 0 0 0 0 0 0 -0.1343 3.6842 0.0103 C 0 0 0 0 0 0 1.0379 2.8997 -0.0189 C 0 0 0 0 0 0 -0.1092 5.0756 -0.5513 C 0 0 0 0 0 0 0.5914 5.3450 -1.5252 O 0 0 0 0 0 0 -0.8319 5.9663 0.1484 N 0 0 0 0 0 0 -1.0479 7.3483 -0.1008 C 0 0 0 0 0 0 -1.5309 8.1324 0.9695 C 0 0 0 0 0 0 -1.7842 9.5064 0.7910 C 0 0 0 0 0 0 -1.5643 10.1072 -0.4617 C 0 0 0 0 0 0 -1.0939 9.3327 -1.5375 C 0 0 0 0 0 0 -0.8395 7.9585 -1.3623 C 0 0 0 0 0 0 -1.9090 11.9622 -0.7007 Br 0 0 0 0 0 0 6.2065 -2.2699 -0.6139 H 0 0 0 0 0 0 4.9285 -3.4825 -0.5961 H 0 0 0 0 0 0 5.6581 -2.9994 -2.1196 H 0 0 0 0 0 0 4.6649 -0.4841 -3.2440 H 0 0 0 0 0 0 5.8582 1.4200 -2.2865 H 0 0 0 0 0 0 5.8942 1.7962 0.0924 H 0 0 0 0 0 0 6.6265 0.2163 0.0656 H 0 0 0 0 0 0 -0.1797 0.0406 1.4192 H 0 0 0 0 0 0 -2.2420 1.3946 1.4404 H 0 0 0 0 0 0 -2.2447 3.6969 0.5350 H 0 0 0 0 0 0 1.9395 3.3263 -0.4384 H 0 0 0 0 0 0 -1.2310 5.5937 0.9942 H 0 0 0 0 0 0 -1.7050 7.6912 1.9401 H 0 0 0 0 0 0 -2.1476 10.1036 1.6142 H 0 0 0 0 0 0 -0.9298 9.7938 -2.5002 H 0 0 0 0 0 0 -0.4900 7.3928 -2.2134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01115269 > 2_R_9_4_1_3 > 7_R_14_9_6_8 > 9_S_11_7_2_10 > 47.9157 > 0.000104324 > 1 > 2_R_9_4_1_3 > 7_R_14_9_6_8 > 9_S_11_7_2_10 > 2_R_9_4_1_3 > 7_R_14_9_6_8 > 9_S_11_7_2_10 > ZINC01115269-778 $$$$ ZINC01115435 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.0132 2.9864 2.1998 C 0 0 0 0 0 0 -1.9664 2.5299 1.1078 C 0 0 0 0 0 0 -3.3025 2.9859 1.1337 C 0 0 0 0 0 0 -4.2145 2.5782 0.1433 C 0 0 0 0 0 0 -3.7940 1.7111 -0.8803 C 0 0 0 0 0 0 -2.4621 1.2560 -0.9087 C 0 0 0 0 0 0 -1.5319 1.6567 0.0755 C 0 0 0 0 0 0 -0.1541 1.1380 -0.0010 C 0 0 0 0 0 0 0.1207 -0.2253 0.1708 C 0 0 0 0 0 0 1.4554 -0.6789 0.1021 C 0 0 0 0 0 0 2.4795 0.2744 -0.1568 C 0 0 0 0 0 0 3.8522 -0.0725 -0.2603 C 0 0 0 0 0 0 4.8243 0.9087 -0.5275 C 0 0 0 0 0 0 4.4400 2.2483 -0.6982 C 0 0 0 0 0 0 3.0815 2.5966 -0.6008 C 0 0 0 0 0 0 2.0923 1.6314 -0.3320 C 0 0 0 0 0 0 0.8106 2.0353 -0.2604 N 0 0 0 0 0 0 1.7234 -2.1407 0.3137 C 0 0 0 0 0 0 2.6046 -2.5265 1.0772 O 0 0 0 0 0 0 0.9192 -2.9232 -0.4193 N 0 0 0 0 0 0 0.8611 -4.3332 -0.4950 C 0 0 0 0 0 0 1.6443 -5.1566 0.2115 N 0 0 0 0 0 0 1.3727 -6.4905 -0.0576 N 0 0 0 0 0 0 0.3945 -6.6386 -0.9565 C 0 0 0 0 0 0 -0.2873 -5.1315 -1.5576 S 0 0 0 0 0 0 -0.0753 -7.9775 -1.4076 C 0 0 0 0 0 0 -0.2731 3.6738 1.7888 H 0 0 0 0 0 0 -1.5402 3.4990 3.0045 H 0 0 0 0 0 0 -0.4863 2.1362 2.6340 H 0 0 0 0 0 0 -3.6350 3.6538 1.9153 H 0 0 0 0 0 0 -5.2347 2.9333 0.1684 H 0 0 0 0 0 0 -4.4904 1.3997 -1.6453 H 0 0 0 0 0 0 -2.1411 0.5977 -1.7021 H 0 0 0 0 0 0 -0.6941 -0.8953 0.4070 H 0 0 0 0 0 0 4.1909 -1.0899 -0.1304 H 0 0 0 0 0 0 5.8678 0.6309 -0.5971 H 0 0 0 0 0 0 5.1831 3.0061 -0.9021 H 0 0 0 0 0 0 2.7770 3.6233 -0.7320 H 0 0 0 0 0 0 0.2729 -2.4192 -1.0014 H 0 0 0 0 0 0 -0.4511 -8.5451 -0.5562 H 0 0 0 0 0 0 -0.8733 -7.8751 -2.1426 H 0 0 0 0 0 0 0.7505 -8.5279 -1.8585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01115435 > -36.5367 > 0.000149738 > 1 > ZINC01115435-779 $$$$ ZINC01115438 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.3176 -2.6396 -1.1263 C 0 0 0 0 0 0 4.2552 -1.5394 -1.2821 C 0 0 2 0 0 0 3.4084 -1.9896 -1.8045 H 0 0 0 0 0 0 4.7692 -0.4300 -2.1806 C 0 0 0 0 0 0 5.4242 0.6294 -1.6865 C 0 0 0 0 0 0 5.7067 0.7594 -0.2044 C 0 0 0 0 0 0 4.5555 0.2042 0.6773 C 0 0 2 0 0 0 4.9482 -0.0484 1.6626 H 0 0 0 0 0 0 3.7637 -0.9954 0.0933 C 0 0 1 0 0 0 3.7351 -1.8090 0.8189 H 0 0 0 0 0 0 2.3364 -0.4420 0.0216 C 0 0 0 0 0 0 1.3997 -1.1210 -0.4034 O 0 0 0 0 0 0 2.2590 0.8128 0.4884 N 0 0 0 0 0 0 3.4614 1.2518 0.8878 C 0 0 0 0 0 0 3.7060 2.3469 1.3972 O 0 0 0 0 0 0 1.0596 1.5923 0.5266 C 0 0 0 0 0 0 -0.1253 1.0674 1.0939 C 0 0 0 0 0 0 -1.3041 1.8354 1.1192 C 0 0 0 0 0 0 -1.3112 3.1384 0.5864 C 0 0 0 0 0 0 -0.1325 3.6849 0.0287 C 0 0 0 0 0 0 1.0405 2.9020 -0.0096 C 0 0 0 0 0 0 -0.1214 5.0662 -0.5580 C 0 0 0 0 0 0 0.5596 5.3192 -1.5500 O 0 0 0 0 0 0 -0.8324 5.9677 0.1398 N 0 0 0 0 0 0 -1.0573 7.3446 -0.1295 C 0 0 0 0 0 0 -1.5256 8.1452 0.9352 C 0 0 0 0 0 0 -1.7869 9.5151 0.7374 C 0 0 0 0 0 0 -1.5899 10.0952 -0.5285 C 0 0 0 0 0 0 -1.1344 9.3044 -1.5984 C 0 0 0 0 0 0 -0.8717 7.9341 -1.4045 C 0 0 0 0 0 0 -1.8430 11.4110 -0.7169 F 0 0 0 0 0 0 6.2069 -2.2682 -0.6159 H 0 0 0 0 0 0 4.9319 -3.4825 -0.5519 H 0 0 0 0 0 0 5.6305 -3.0248 -2.0976 H 0 0 0 0 0 0 4.6101 -0.5311 -3.2457 H 0 0 0 0 0 0 5.8180 1.3915 -2.3451 H 0 0 0 0 0 0 5.9001 1.8089 0.0257 H 0 0 0 0 0 0 6.6350 0.2301 0.0120 H 0 0 0 0 0 0 -0.1430 0.0667 1.5022 H 0 0 0 0 0 0 -2.2072 1.4174 1.5400 H 0 0 0 0 0 0 -2.2323 3.7033 0.5943 H 0 0 0 0 0 0 1.9328 3.3226 -0.4542 H 0 0 0 0 0 0 -1.2144 5.6094 0.9994 H 0 0 0 0 0 0 -1.6821 7.7204 1.9160 H 0 0 0 0 0 0 -2.1390 10.1265 1.5549 H 0 0 0 0 0 0 -0.9885 9.7513 -2.5705 H 0 0 0 0 0 0 -0.5341 7.3556 -2.2516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01115438 > 2_R_9_4_1_3 > 7_R_14_9_6_8 > 9_S_11_7_2_10 > 47.4866 > 0.000118367 > 1 > 2_R_9_4_1_3 > 7_R_14_9_6_8 > 9_S_11_7_2_10 > 2_R_9_4_1_3 > 7_R_14_9_6_8 > 9_S_11_7_2_10 > ZINC01115438-780 $$$$ ZINC01116239 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.4856 -4.7718 -0.9800 C 0 0 0 0 0 0 1.3877 -6.1764 -1.0015 C 0 0 0 0 0 0 2.5036 -6.9825 -0.6728 C 0 0 0 0 0 0 3.7237 -6.3498 -0.3348 C 0 0 0 0 0 0 3.8208 -4.9452 -0.3166 C 0 0 0 0 0 0 2.7006 -4.1439 -0.6214 C 0 0 0 0 0 0 2.8241 -2.6474 -0.5977 C 0 0 0 0 0 0 3.8848 -2.1018 -0.8955 O 0 0 0 0 0 0 1.7316 -2.0099 -0.1442 N 0 0 0 0 0 0 1.4899 -0.6164 -0.0074 C 0 0 0 0 0 0 0.4140 -0.2236 0.8184 C 0 0 0 0 0 0 0.1046 1.1399 0.9882 C 0 0 0 0 0 0 0.8635 2.1230 0.3276 C 0 0 0 0 0 0 1.9303 1.7420 -0.5061 C 0 0 0 0 0 0 2.2424 0.3793 -0.6780 C 0 0 0 0 0 0 0.4425 3.9634 0.5572 Br 0 0 0 0 0 0 2.4002 -8.4116 -0.6853 N 0 0 0 0 0 0 3.2869 -9.2359 -1.2648 C 0 0 0 0 0 0 4.2933 -8.9033 -1.8925 O 0 0 0 0 0 0 2.9024 -10.7068 -1.0931 C 0 0 1 0 0 0 2.7001 -11.0970 -2.0910 H 0 0 0 0 0 0 4.0492 -11.5318 -0.4478 C 0 0 0 0 0 0 4.0609 -11.4438 1.0646 C 0 0 0 0 0 0 2.9228 -11.3679 1.7668 C 0 0 0 0 0 0 1.5723 -11.3663 1.0803 C 0 0 0 0 0 0 1.5865 -10.6161 -0.2795 C 0 0 1 0 0 0 0.7472 -10.9592 -0.8853 H 0 0 0 0 0 0 1.4128 -9.1066 -0.0997 C 0 0 0 0 0 0 0.4519 -8.6365 0.5127 O 0 0 0 0 0 0 0.6205 -4.1858 -1.2539 H 0 0 0 0 0 0 0.4450 -6.6297 -1.2745 H 0 0 0 0 0 0 4.5996 -6.9346 -0.0911 H 0 0 0 0 0 0 4.7628 -4.4780 -0.0641 H 0 0 0 0 0 0 1.0049 -2.6262 0.1810 H 0 0 0 0 0 0 -0.1807 -0.9622 1.3359 H 0 0 0 0 0 0 -0.7155 1.4360 1.6256 H 0 0 0 0 0 0 2.5093 2.4971 -1.0167 H 0 0 0 0 0 0 3.0609 0.1237 -1.3348 H 0 0 0 0 0 0 3.9579 -12.5823 -0.7253 H 0 0 0 0 0 0 5.0198 -11.2052 -0.8262 H 0 0 0 0 0 0 5.0173 -11.5015 1.5665 H 0 0 0 0 0 0 2.9398 -11.3628 2.8483 H 0 0 0 0 0 0 0.8354 -10.9275 1.7557 H 0 0 0 0 0 0 1.2653 -12.4024 0.9343 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC01116239 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > 47.9548 > 7.13161e-05 > 1 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > ZINC01116239-781 $$$$ ZINC01116244 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.4855 -4.7718 -0.9799 C 0 0 0 0 0 0 1.3875 -6.1764 -1.0013 C 0 0 0 0 0 0 2.5035 -6.9825 -0.6728 C 0 0 0 0 0 0 3.7236 -6.3498 -0.3350 C 0 0 0 0 0 0 3.8208 -4.9452 -0.3168 C 0 0 0 0 0 0 2.7005 -4.1439 -0.6215 C 0 0 0 0 0 0 2.8241 -2.6474 -0.5979 C 0 0 0 0 0 0 3.8848 -2.1018 -0.8958 O 0 0 0 0 0 0 1.7316 -2.0099 -0.1442 N 0 0 0 0 0 0 1.4900 -0.6164 -0.0074 C 0 0 0 0 0 0 0.4142 -0.2236 0.8185 C 0 0 0 0 0 0 0.1048 1.1400 0.9884 C 0 0 0 0 0 0 0.8636 2.1231 0.3277 C 0 0 0 0 0 0 1.9303 1.7420 -0.5062 C 0 0 0 0 0 0 2.2424 0.3792 -0.6782 C 0 0 0 0 0 0 0.4426 3.9635 0.5573 Br 0 0 0 0 0 0 2.4001 -8.4116 -0.6852 N 0 0 0 0 0 0 1.4128 -9.1066 -0.0995 C 0 0 0 0 0 0 0.4519 -8.6364 0.5130 O 0 0 0 0 0 0 1.5864 -10.6161 -0.2794 C 0 0 2 0 0 0 0.7471 -10.9592 -0.8850 H 0 0 0 0 0 0 1.5724 -11.3663 1.0805 C 0 0 0 0 0 0 2.9230 -11.3679 1.7668 C 0 0 0 0 0 0 4.0610 -11.4438 1.0645 C 0 0 0 0 0 0 4.0491 -11.5318 -0.4479 C 0 0 0 0 0 0 2.9022 -10.7068 -1.0931 C 0 0 2 0 0 0 2.6998 -11.0970 -2.0910 H 0 0 0 0 0 0 3.2867 -9.2359 -1.2648 C 0 0 0 0 0 0 4.2931 -8.9033 -1.8927 O 0 0 0 0 0 0 0.6203 -4.1858 -1.2537 H 0 0 0 0 0 0 0.4449 -6.6297 -1.2742 H 0 0 0 0 0 0 4.5996 -6.9346 -0.0913 H 0 0 0 0 0 0 4.7629 -4.4780 -0.0644 H 0 0 0 0 0 0 1.0050 -2.6262 0.1811 H 0 0 0 0 0 0 -0.1805 -0.9621 1.3361 H 0 0 0 0 0 0 -0.7151 1.4360 1.6259 H 0 0 0 0 0 0 2.5093 2.4971 -1.0170 H 0 0 0 0 0 0 3.0608 0.1237 -1.3350 H 0 0 0 0 0 0 0.8356 -10.9274 1.7560 H 0 0 0 0 0 0 1.2654 -12.4023 0.9345 H 0 0 0 0 0 0 2.9401 -11.3627 2.8483 H 0 0 0 0 0 0 5.0175 -11.5015 1.5662 H 0 0 0 0 0 0 3.9578 -12.5823 -0.7254 H 0 0 0 0 0 0 5.0196 -11.2052 -0.8265 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC01116244 > 20_R_18_26_22_21 > 26_S_28_20_25_27 > 47.9548 > 8.90684e-05 > 1 > 20_R_18_26_22_21 > 26_S_28_20_25_27 > 20_R_18_26_22_21 > 26_S_28_20_25_27 > ZINC01116244-782 $$$$ ZINC01116433 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 1.2803 -6.2375 0.6036 C 0 0 0 0 0 0 1.3354 -4.8518 0.8448 C 0 0 0 0 0 0 2.5476 -4.1465 0.6656 C 0 0 0 0 0 0 3.7034 -4.8504 0.2668 C 0 0 0 0 0 0 3.6582 -6.2430 0.0178 C 0 0 0 0 0 0 2.4331 -6.9295 0.1886 C 0 0 0 0 0 0 4.8351 -6.9448 -0.3934 N 0 0 0 0 0 0 5.6545 -6.5404 -1.3820 C 0 0 0 0 0 0 5.5113 -5.5510 -2.1011 O 0 0 0 0 0 0 6.8337 -7.4956 -1.5580 C 0 0 1 0 0 0 6.8206 -7.9160 -2.5642 H 0 0 0 0 0 0 8.2272 -6.9207 -1.1693 C 0 0 1 0 0 0 8.4979 -5.9600 -1.6104 H 0 0 0 0 0 0 8.1650 -6.9485 0.3676 C 0 0 0 0 0 0 7.8638 -8.4565 0.4145 C 0 0 1 0 0 0 7.8042 -8.8918 1.4135 H 0 0 0 0 0 0 6.5823 -8.5560 -0.4639 C 0 0 1 0 0 0 6.4310 -9.5560 -0.8718 H 0 0 0 0 0 0 5.2935 -8.0656 0.1944 C 0 0 0 0 0 0 4.7807 -8.6670 1.1387 O 0 0 0 0 0 0 9.0164 -8.9525 -0.4366 C 0 0 0 0 0 0 9.2338 -8.0343 -1.3834 C 0 0 0 0 0 0 2.6326 -2.6721 0.9321 C 0 0 0 0 0 0 3.6512 -2.1815 1.4154 O 0 0 0 0 0 0 1.5600 -1.9744 0.5221 N 0 0 0 0 0 0 1.2923 -0.5831 0.6300 C 0 0 0 0 0 0 1.9621 0.2758 1.5362 C 0 0 0 0 0 0 1.6279 1.6428 1.5980 C 0 0 0 0 0 0 0.6213 2.1629 0.7650 C 0 0 0 0 0 0 -0.0555 1.3147 -0.1297 C 0 0 0 0 0 0 0.2758 -0.0529 -0.1943 C 0 0 0 0 0 0 0.3005 3.4759 0.8267 F 0 0 0 0 0 0 0.3544 -6.7758 0.7468 H 0 0 0 0 0 0 0.4452 -4.3429 1.1856 H 0 0 0 0 0 0 4.6302 -4.3042 0.1498 H 0 0 0 0 0 0 2.3709 -7.9947 0.0157 H 0 0 0 0 0 0 7.3991 -6.3100 0.8108 H 0 0 0 0 0 0 9.1189 -6.6918 0.8353 H 0 0 0 0 0 0 9.5289 -9.8938 -0.2951 H 0 0 0 0 0 0 9.9620 -8.0640 -2.1819 H 0 0 0 0 0 0 0.8790 -2.5262 0.0271 H 0 0 0 0 0 0 2.7323 -0.0902 2.1987 H 0 0 0 0 0 0 2.1427 2.2954 2.2872 H 0 0 0 0 0 0 -0.8290 1.7188 -0.7655 H 0 0 0 0 0 0 -0.2553 -0.6862 -0.8898 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 44 1 0 0 0 31 45 1 0 0 0 M END > ZINC01116433 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > 91.3552 > 0.000113085 > 1 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > ZINC01116433-783 $$$$ ZINC01116833 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 1.2812 -6.2340 0.5899 C 0 0 0 0 0 0 1.3367 -4.8491 0.8360 C 0 0 0 0 0 0 2.5502 -4.1443 0.6628 C 0 0 0 0 0 0 3.7066 -4.8480 0.2653 C 0 0 0 0 0 0 3.6609 -6.2397 0.0115 C 0 0 0 0 0 0 2.4346 -6.9256 0.1762 C 0 0 0 0 0 0 4.8385 -6.9411 -0.3984 N 0 0 0 0 0 0 5.6613 -6.5341 -1.3831 C 0 0 0 0 0 0 5.5212 -5.5422 -2.0993 O 0 0 0 0 0 0 6.8402 -7.4899 -1.5586 C 0 0 1 0 0 0 6.8298 -7.9068 -2.5663 H 0 0 0 0 0 0 8.2330 -6.9175 -1.1637 C 0 0 1 0 0 0 8.5059 -5.9555 -1.6007 H 0 0 0 0 0 0 8.1660 -6.9504 0.3729 C 0 0 0 0 0 0 7.8632 -8.4583 0.4139 C 0 0 1 0 0 0 7.8002 -8.8968 1.4112 H 0 0 0 0 0 0 6.5844 -8.5537 -0.4689 C 0 0 1 0 0 0 6.4335 -9.5521 -0.8806 H 0 0 0 0 0 0 5.2940 -8.0643 0.1871 C 0 0 0 0 0 0 4.7777 -8.6684 1.1277 O 0 0 0 0 0 0 9.0181 -8.9525 -0.4353 C 0 0 0 0 0 0 9.2392 -8.0313 -1.3784 C 0 0 0 0 0 0 2.6356 -2.6709 0.9346 C 0 0 0 0 0 0 3.6532 -2.1829 1.4227 O 0 0 0 0 0 0 1.5650 -1.9709 0.5236 N 0 0 0 0 0 0 1.2984 -0.5797 0.6352 C 0 0 0 0 0 0 1.9654 0.2752 1.5469 C 0 0 0 0 0 0 1.6328 1.6424 1.6124 C 0 0 0 0 0 0 0.6298 2.1669 0.7770 C 0 0 0 0 0 0 -0.0444 1.3221 -0.1235 C 0 0 0 0 0 0 0.2858 -0.0455 -0.1912 C 0 0 0 0 0 0 0.2230 3.8405 0.8596 Cl 0 0 0 0 0 0 0.3544 -6.7719 0.7284 H 0 0 0 0 0 0 0.4460 -4.3405 1.1757 H 0 0 0 0 0 0 4.6342 -4.3022 0.1530 H 0 0 0 0 0 0 2.3720 -7.9902 -0.0005 H 0 0 0 0 0 0 7.3992 -6.3127 0.8159 H 0 0 0 0 0 0 9.1186 -6.6961 0.8444 H 0 0 0 0 0 0 9.5293 -9.8947 -0.2953 H 0 0 0 0 0 0 9.9699 -8.0590 -2.1746 H 0 0 0 0 0 0 0.8850 -2.5203 0.0245 H 0 0 0 0 0 0 2.7325 -0.0943 2.2112 H 0 0 0 0 0 0 2.1476 2.2896 2.3071 H 0 0 0 0 0 0 -0.8156 1.7263 -0.7625 H 0 0 0 0 0 0 -0.2431 -0.6761 -0.8909 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 44 1 0 0 0 31 45 1 0 0 0 M END > ZINC01116833 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > 91.9993 > 0.000134055 > 1 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > ZINC01116833-784 $$$$ ZINC01117224 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.5300 3.7112 -5.5409 C 0 0 0 0 0 0 -3.3215 2.5565 -4.9627 C 0 0 0 0 0 0 -4.2494 1.8633 -5.7647 C 0 0 0 0 0 0 -4.9855 0.7935 -5.2235 C 0 0 0 0 0 0 -4.7975 0.4126 -3.8817 C 0 0 0 0 0 0 -3.8697 1.1004 -3.0630 C 0 0 0 0 0 0 -3.1361 2.1774 -3.6178 C 0 0 0 0 0 0 -3.6766 0.7131 -1.6980 N 0 0 0 0 0 0 -4.6685 0.4932 -0.8194 C 0 0 0 0 0 0 -5.8763 0.6054 -1.0241 O 0 0 0 0 0 0 -4.1268 0.0773 0.5388 C 0 0 0 0 0 0 -2.6070 0.1277 0.3447 C 0 0 2 0 0 0 -2.1796 0.9200 0.9608 H 0 0 0 0 0 0 -2.4782 0.5185 -1.1254 C 0 0 0 0 0 0 -1.3750 0.6265 -1.6701 O 0 0 0 0 0 0 -1.8092 -1.4580 0.7677 S 0 0 0 0 0 0 -0.1565 -0.9021 1.0222 C 0 0 0 0 0 0 0.5121 -0.1766 0.1249 N 0 0 0 0 0 0 0.1601 0.1488 -0.7694 H 0 0 0 0 0 0 1.7082 0.0407 0.6884 C 0 0 0 0 0 0 1.7845 -0.5364 1.8953 N 0 0 0 0 0 0 0.5651 -1.1556 2.1110 N 0 0 0 0 0 0 2.7857 0.8142 0.0679 C 0 0 0 0 0 0 2.6021 1.4209 -1.1972 C 0 0 0 0 0 0 3.6422 2.1641 -1.7899 C 0 0 0 0 0 0 4.8743 2.3081 -1.1246 C 0 0 0 0 0 0 5.0665 1.7083 0.1342 C 0 0 0 0 0 0 4.0269 0.9651 0.7270 C 0 0 0 0 0 0 -3.0373 4.6542 -5.3365 H 0 0 0 0 0 0 -1.5320 3.7547 -5.1039 H 0 0 0 0 0 0 -2.4190 3.6078 -6.6207 H 0 0 0 0 0 0 -4.4028 2.1491 -6.7954 H 0 0 0 0 0 0 -5.6992 0.2645 -5.8381 H 0 0 0 0 0 0 -5.3776 -0.4102 -3.4879 H 0 0 0 0 0 0 -2.4244 2.7215 -3.0134 H 0 0 0 0 0 0 -4.4911 -0.9200 0.7871 H 0 0 0 0 0 0 -4.4654 0.7725 1.3072 H 0 0 0 0 0 0 1.6657 1.3243 -1.7264 H 0 0 0 0 0 0 3.4950 2.6239 -2.7567 H 0 0 0 0 0 0 5.6723 2.8776 -1.5794 H 0 0 0 0 0 0 6.0115 1.8166 0.6470 H 0 0 0 0 0 0 4.1856 0.5080 1.6939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 27 2 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC01117224 > 12_R_16_14_11_13 > 5.46722 > 0.000101873 > 1 > 12_R_16_14_11_13 > 12_R_16_14_11_13 > ZINC01117224-785 $$$$ ZINC01117226 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -6.5904 1.3184 -1.7182 C 0 0 0 0 0 0 -5.3821 2.2288 -1.7921 C 0 0 0 0 0 0 -5.4065 3.3723 -2.6147 C 0 0 0 0 0 0 -4.2824 4.2159 -2.6797 C 0 0 0 0 0 0 -3.1331 3.9228 -1.9218 C 0 0 0 0 0 0 -3.0952 2.7794 -1.0880 C 0 0 0 0 0 0 -4.2314 1.9358 -1.0327 C 0 0 0 0 0 0 -1.9289 2.4814 -0.3129 N 0 0 0 0 0 0 -0.6743 2.4727 -0.7928 C 0 0 0 0 0 0 -0.3204 2.7259 -1.9433 O 0 0 0 0 0 0 0.3306 2.0971 0.2846 C 0 0 0 0 0 0 -0.5390 1.9220 1.5349 C 0 0 1 0 0 0 -0.2960 2.6933 2.2669 H 0 0 0 0 0 0 -1.9435 2.1758 0.9941 C 0 0 0 0 0 0 -2.9367 2.1089 1.7250 O 0 0 0 0 0 0 -0.3225 0.2791 2.2988 S 0 0 0 0 0 0 -0.9193 0.6209 3.9218 C 0 0 0 0 0 0 -2.0883 1.2189 4.1568 N 0 0 0 0 0 0 -2.7478 1.5495 3.4600 H 0 0 0 0 0 0 -2.1681 1.2935 5.4923 C 0 0 0 0 0 0 -1.0866 0.7544 6.0709 N 0 0 0 0 0 0 -0.2721 0.3117 5.0426 N 0 0 0 0 0 0 -3.2889 1.8914 6.2208 C 0 0 0 0 0 0 -4.3612 2.4971 5.5241 C 0 0 0 0 0 0 -5.4377 3.0702 6.2299 C 0 0 0 0 0 0 -5.4530 3.0432 7.6372 C 0 0 0 0 0 0 -4.3910 2.4426 8.3392 C 0 0 0 0 0 0 -3.3145 1.8696 7.6338 C 0 0 0 0 0 0 -7.2073 1.5820 -0.8589 H 0 0 0 0 0 0 -7.2005 1.4019 -2.6180 H 0 0 0 0 0 0 -6.2845 0.2768 -1.6160 H 0 0 0 0 0 0 -6.2840 3.6067 -3.2001 H 0 0 0 0 0 0 -4.3000 5.0897 -3.3146 H 0 0 0 0 0 0 -2.2809 4.5838 -1.9919 H 0 0 0 0 0 0 -4.2276 1.0559 -0.4052 H 0 0 0 0 0 0 0.8498 1.1827 -0.0037 H 0 0 0 0 0 0 1.0669 2.8919 0.4051 H 0 0 0 0 0 0 -4.3711 2.5312 4.4447 H 0 0 0 0 0 0 -6.2529 3.5315 5.6910 H 0 0 0 0 0 0 -6.2787 3.4826 8.1786 H 0 0 0 0 0 0 -4.4001 2.4201 9.4195 H 0 0 0 0 0 0 -2.5042 1.4105 8.1830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 27 2 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC01117226 > 12_S_16_14_11_13 > 5.42547 > 0.000138057 > 1 > 12_S_16_14_11_13 > 12_S_16_14_11_13 > ZINC01117226-786 $$$$ ZINC01118141 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.6637 9.3675 0.2920 C 0 0 0 0 0 0 1.1539 7.9511 0.5709 C 0 0 0 0 0 0 2.2256 7.0344 0.4279 O 0 0 0 0 0 0 2.0097 5.7177 0.6195 C 0 0 0 0 0 0 0.9054 5.2694 0.9414 O 0 0 0 0 0 0 3.2143 4.9024 0.4244 C 0 0 0 0 0 0 4.5168 5.4655 0.2254 C 0 0 0 0 0 0 5.5106 4.5319 0.0999 C 0 0 0 0 0 0 4.8629 2.9220 0.2423 S 0 0 0 0 0 0 3.2186 3.5178 0.4078 C 0 0 0 0 0 0 2.1450 2.6973 0.5912 N 0 0 0 0 0 0 1.7787 1.5691 -0.0757 C 0 0 0 0 0 0 2.4910 0.9529 -1.4611 S 0 0 0 0 0 0 0.7093 1.0402 0.5756 N 0 0 0 0 0 0 -0.0795 -0.0885 0.2411 C 0 0 0 0 0 0 -0.6554 -0.2165 -1.0533 C 0 0 0 0 0 0 -1.4755 -1.2402 -1.3875 N 0 0 0 0 0 0 -1.7235 -2.1499 -0.4198 C 0 0 0 0 0 0 -1.1774 -2.0227 0.8753 C 0 0 0 0 0 0 -0.3739 -0.9872 1.2120 N 0 0 0 0 0 0 6.9452 4.7355 -0.1003 C 0 0 0 0 0 0 7.5568 5.9388 0.3188 C 0 0 0 0 0 0 8.9355 6.1549 0.1258 C 0 0 0 0 0 0 9.7227 5.1681 -0.4956 C 0 0 0 0 0 0 9.1267 3.9676 -0.9236 C 0 0 0 0 0 0 7.7480 3.7550 -0.7279 C 0 0 0 0 0 0 2.0617 9.4487 -0.7198 H 0 0 0 0 0 0 0.8591 10.0959 0.3936 H 0 0 0 0 0 0 2.4553 9.6443 0.9886 H 0 0 0 0 0 0 0.3526 7.6959 -0.1243 H 0 0 0 0 0 0 0.7453 7.8898 1.5807 H 0 0 0 0 0 0 4.6805 6.5325 0.1859 H 0 0 0 0 0 0 1.4541 3.0773 1.2215 H 0 0 0 0 0 0 0.5301 1.3928 1.5001 H 0 0 0 0 0 0 -0.4800 0.5189 -1.8247 H 0 0 0 0 0 0 -2.3686 -2.9778 -0.6750 H 0 0 0 0 0 0 -1.3930 -2.7495 1.6445 H 0 0 0 0 0 0 6.9700 6.7051 0.8022 H 0 0 0 0 0 0 9.3886 7.0784 0.4556 H 0 0 0 0 0 0 10.7803 5.3317 -0.6456 H 0 0 0 0 0 0 9.7250 3.2079 -1.4056 H 0 0 0 0 0 0 7.3105 2.8303 -1.0747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01118141 > 38.242 > 9.44737e-05 > 1 > ZINC01118141-787 $$$$ ZINC01120739 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.5132 0.1177 -2.2068 C 0 0 0 0 0 0 2.2032 1.3777 -1.6546 C 0 0 0 0 0 0 1.5228 2.6459 -2.2089 C 0 0 0 0 0 0 2.3181 1.3634 -0.1030 C 0 0 1 0 0 0 2.7175 0.3926 0.1992 H 0 0 0 0 0 0 3.2829 2.4122 0.4693 C 0 0 0 0 0 0 2.8329 3.4798 0.8891 O 0 0 0 0 0 0 4.5827 2.0830 0.4566 N 0 0 0 0 0 0 5.6860 2.8403 0.9032 C 0 0 0 0 0 0 6.8904 2.2775 0.7640 N 0 0 0 0 0 0 7.8668 3.1453 1.2491 C 0 0 0 0 0 0 9.2584 2.9124 1.2777 C 0 0 0 0 0 0 10.1511 3.8718 1.7954 C 0 0 0 0 0 0 9.6606 5.0922 2.2976 C 0 0 0 0 0 0 8.2774 5.3542 2.2827 C 0 0 0 0 0 0 7.3943 4.3894 1.7636 C 0 0 0 0 0 0 5.6400 4.4592 1.6265 S 0 0 0 0 0 0 1.0169 1.5372 0.5305 N 0 0 0 0 0 0 0.2036 0.5684 0.9626 C 0 0 0 0 0 0 0.4758 -0.6242 0.8390 O 0 0 0 0 0 0 -1.0374 0.9829 1.6527 C 0 0 0 0 0 0 -1.9239 0.2381 2.3872 C 0 0 0 0 0 0 -3.0219 0.9998 2.8881 C 0 0 0 0 0 0 -2.9641 2.3200 2.5229 C 0 0 0 0 0 0 -1.5562 2.6536 1.5492 S 0 0 0 0 0 0 0.4602 0.0803 -1.9264 H 0 0 0 0 0 0 1.5624 0.0847 -3.2953 H 0 0 0 0 0 0 1.9835 -0.7908 -1.8289 H 0 0 0 0 0 0 3.2200 1.3656 -2.0506 H 0 0 0 0 0 0 2.0303 3.5534 -1.8801 H 0 0 0 0 0 0 1.5298 2.6493 -3.2991 H 0 0 0 0 0 0 0.4824 2.7153 -1.8895 H 0 0 0 0 0 0 4.8134 1.1758 0.0863 H 0 0 0 0 0 0 9.6340 1.9770 0.8931 H 0 0 0 0 0 0 11.2134 3.6705 1.8071 H 0 0 0 0 0 0 10.3478 5.8278 2.6950 H 0 0 0 0 0 0 7.8887 6.2867 2.6654 H 0 0 0 0 0 0 0.7832 2.4958 0.7496 H 0 0 0 0 0 0 -1.8119 -0.8204 2.5742 H 0 0 0 0 0 0 -3.8037 0.5557 3.4879 H 0 0 0 0 0 0 -3.6578 3.1142 2.7601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC01120739 > 4_S_18_6_2_5 > -20.6891 > 0.000213592 > 1 > 4_S_18_6_2_5 > 4_S_18_6_2_5 > ZINC01120739-788 $$$$ ZINC01121395 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -10.8731 8.4913 -0.1312 C 0 0 0 0 0 0 -10.7133 7.1128 -0.7940 C 0 0 0 0 0 0 -11.5647 7.0099 -2.0705 C 0 0 0 0 0 0 -9.2369 6.8371 -1.1105 C 0 0 0 0 0 0 -8.6400 7.5776 -1.8885 O 0 0 0 0 0 0 -8.6839 5.7863 -0.4810 N 0 0 0 0 0 0 -7.3591 5.2801 -0.5762 C 0 0 0 0 0 0 -6.8939 4.4722 0.4816 C 0 0 0 0 0 0 -5.5991 3.9208 0.4456 C 0 0 0 0 0 0 -4.7498 4.1512 -0.6567 C 0 0 0 0 0 0 -5.2168 4.9573 -1.7219 C 0 0 0 0 0 0 -6.5107 5.5111 -1.6842 C 0 0 0 0 0 0 -3.4528 3.5710 -0.6094 N 0 0 0 0 0 0 -2.5498 3.3981 -1.5900 C 0 0 0 0 0 0 -2.6999 3.7375 -2.7616 O 0 0 0 0 0 0 -1.2823 2.7273 -1.1318 C 0 0 0 0 0 0 -1.3976 1.5019 -0.4359 C 0 0 0 0 0 0 -0.2575 0.8139 0.0085 C 0 0 0 0 0 0 1.0188 1.3419 -0.2410 C 0 0 0 0 0 0 1.1704 2.5612 -0.9385 C 0 0 0 0 0 0 0.0153 3.2647 -1.3923 C 0 0 0 0 0 0 0.2009 4.4932 -2.0787 C 0 0 0 0 0 0 1.4883 5.0045 -2.3186 C 0 0 0 0 0 0 2.6176 4.2999 -1.8729 C 0 0 0 0 0 0 2.4659 3.0839 -1.1844 C 0 0 0 0 0 0 4.0452 2.1856 -0.6007 Br 0 0 0 0 0 0 -10.5649 9.2927 -0.8048 H 0 0 0 0 0 0 -11.9096 8.6758 0.1508 H 0 0 0 0 0 0 -10.2658 8.5703 0.7712 H 0 0 0 0 0 0 -11.0695 6.3582 -0.0918 H 0 0 0 0 0 0 -11.2769 7.7679 -2.8010 H 0 0 0 0 0 0 -11.4488 6.0355 -2.5467 H 0 0 0 0 0 0 -12.6235 7.1463 -1.8509 H 0 0 0 0 0 0 -9.2822 5.3261 0.1845 H 0 0 0 0 0 0 -7.5229 4.2744 1.3370 H 0 0 0 0 0 0 -5.2684 3.3132 1.2751 H 0 0 0 0 0 0 -4.6028 5.1752 -2.5826 H 0 0 0 0 0 0 -6.8323 6.1086 -2.5244 H 0 0 0 0 0 0 -3.1606 3.2088 0.2832 H 0 0 0 0 0 0 -2.3709 1.0671 -0.2557 H 0 0 0 0 0 0 -0.3588 -0.1255 0.5333 H 0 0 0 0 0 0 1.8783 0.7902 0.1089 H 0 0 0 0 0 0 -0.6356 5.0721 -2.4416 H 0 0 0 0 0 0 1.6076 5.9390 -2.8478 H 0 0 0 0 0 0 3.6073 4.6911 -2.0571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 M END > ZINC01121395 > 18.4817 > 8.78842e-05 > 1 > ZINC01121395-789 $$$$ ZINC01121417 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -8.3073 6.9420 -0.0348 C 0 0 0 0 0 0 -8.2349 5.5292 -0.1213 O 0 0 0 0 0 0 -7.0579 4.9405 -0.4052 C 0 0 0 0 0 0 -6.0299 5.5898 -0.6196 O 0 0 0 0 0 0 -7.1403 3.4758 -0.4487 C 0 0 0 0 0 0 -8.3791 2.7586 -0.3826 C 0 0 0 0 0 0 -8.2381 1.3999 -0.4779 C 0 0 0 0 0 0 -6.5624 0.9679 -0.6703 S 0 0 0 0 0 0 -6.0403 2.6412 -0.5536 C 0 0 0 0 0 0 -4.7352 3.0237 -0.6569 N 0 0 0 0 0 0 -3.6213 2.5179 -0.0598 C 0 0 0 0 0 0 -3.5763 1.3602 1.1503 S 0 0 0 0 0 0 -2.5439 3.1411 -0.6091 N 0 0 0 0 0 0 -1.1680 3.0398 -0.2628 C 0 0 0 0 0 0 -0.2216 2.8690 -1.2899 C 0 0 0 0 0 0 1.1427 2.8268 -0.9503 C 0 0 0 0 0 0 1.5947 2.9709 0.3090 N 0 0 0 0 0 0 0.6894 3.1572 1.2885 C 0 0 0 0 0 0 -0.6943 3.2181 1.0524 C 0 0 0 0 0 0 -9.2702 0.3635 -0.4607 C 0 0 0 0 0 0 -10.5921 0.6712 -0.8546 C 0 0 0 0 0 0 -11.6002 -0.3128 -0.8357 C 0 0 0 0 0 0 -11.2988 -1.6215 -0.4163 C 0 0 0 0 0 0 -9.9886 -1.9413 -0.0154 C 0 0 0 0 0 0 -8.9833 -0.9548 -0.0367 C 0 0 0 0 0 0 -9.3253 7.2481 0.2058 H 0 0 0 0 0 0 -7.6449 7.3179 0.7461 H 0 0 0 0 0 0 -8.0269 7.4048 -0.9819 H 0 0 0 0 0 0 -9.3284 3.2620 -0.2729 H 0 0 0 0 0 0 -4.6146 3.9065 -1.1313 H 0 0 0 0 0 0 -2.7202 3.6709 -1.4458 H 0 0 0 0 0 0 -0.5193 2.7493 -2.3207 H 0 0 0 0 0 0 1.8921 2.6827 -1.7146 H 0 0 0 0 0 0 1.0801 3.2756 2.2883 H 0 0 0 0 0 0 -1.3728 3.3809 1.8772 H 0 0 0 0 0 0 -10.8410 1.6685 -1.1845 H 0 0 0 0 0 0 -12.6048 -0.0625 -1.1439 H 0 0 0 0 0 0 -12.0704 -2.3780 -0.4000 H 0 0 0 0 0 0 -9.7521 -2.9433 0.3122 H 0 0 0 0 0 0 -7.9874 -1.2208 0.2861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01121417 > -4.7464 > 0.000140973 > 1 > ZINC01121417-790 $$$$ ZINC01123086 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.3459 -0.3430 4.0719 C 0 0 0 0 0 0 0.9408 -1.7860 3.8197 C 0 0 0 0 0 0 0.5595 -2.5836 4.9195 C 0 0 0 0 0 0 0.1864 -3.9269 4.7324 C 0 0 0 0 0 0 0.1886 -4.4804 3.4400 C 0 0 0 0 0 0 0.5630 -3.6916 2.3365 C 0 0 0 0 0 0 0.9498 -2.3412 2.5145 C 0 0 0 0 0 0 1.2879 -1.5025 1.4174 N 0 0 0 0 0 0 1.8028 -1.8387 0.2215 C 0 0 0 0 0 0 2.1337 -2.9787 -0.0973 O 0 0 0 0 0 0 1.9959 -0.7007 -0.7836 C 0 0 0 0 0 0 0.4560 -0.2547 -1.6535 S 0 0 0 0 0 0 0.0989 1.4363 -1.0631 C 0 0 1 0 0 0 0.9587 2.0779 -1.2579 H 0 0 0 0 0 0 -1.1615 2.0115 -1.7216 C 0 0 0 0 0 0 -2.0822 2.2865 -0.5419 C 0 0 0 0 0 0 -3.2077 2.7591 -0.6932 O 0 0 0 0 0 0 -1.4986 1.9576 0.6212 N 0 0 0 0 0 0 -0.2524 1.5075 0.4185 C 0 0 0 0 0 0 0.5632 1.1904 1.2873 O 0 0 0 0 0 0 -2.1223 2.0487 1.9047 C 0 0 0 0 0 0 -2.1147 0.9379 2.7840 C 0 0 0 0 0 0 -2.7199 1.0280 4.0520 C 0 0 0 0 0 0 -3.3432 2.2234 4.4531 C 0 0 0 0 0 0 -3.3631 3.3299 3.5847 C 0 0 0 0 0 0 -2.7567 3.2454 2.3162 C 0 0 0 0 0 0 -3.9231 2.3087 5.6728 F 0 0 0 0 0 0 0.5330 0.3329 3.8101 H 0 0 0 0 0 0 1.5876 -0.1815 5.1226 H 0 0 0 0 0 0 2.2273 -0.0716 3.4907 H 0 0 0 0 0 0 0.5532 -2.1690 5.9172 H 0 0 0 0 0 0 -0.1021 -4.5323 5.5796 H 0 0 0 0 0 0 -0.1007 -5.5104 3.2910 H 0 0 0 0 0 0 0.5382 -4.1406 1.3545 H 0 0 0 0 0 0 1.1448 -0.5080 1.5695 H 0 0 0 0 0 0 2.7195 -1.0284 -1.5308 H 0 0 0 0 0 0 2.4374 0.1676 -0.2951 H 0 0 0 0 0 0 -0.9559 2.9381 -2.2577 H 0 0 0 0 0 0 -1.6413 1.3128 -2.4075 H 0 0 0 0 0 0 -1.6456 0.0066 2.4981 H 0 0 0 0 0 0 -2.7091 0.1795 4.7201 H 0 0 0 0 0 0 -3.8475 4.2435 3.8955 H 0 0 0 0 0 0 -2.7876 4.1065 1.6635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01123086 > 13_S_12_19_15_14 > 21.6629 > 0.000119639 > 1 > 13_S_12_19_15_14 > 13_S_12_19_15_14 > ZINC01123086-791 $$$$ ZINC01123088 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.5988 2.2737 2.7013 C 0 0 0 0 0 0 -0.7761 2.0367 2.1014 C 0 0 0 0 0 0 -1.9084 2.1853 2.9304 C 0 0 0 0 0 0 -3.2014 1.9751 2.4188 C 0 0 0 0 0 0 -3.3697 1.6199 1.0693 C 0 0 0 0 0 0 -2.2467 1.4722 0.2344 C 0 0 0 0 0 0 -0.9381 1.6675 0.7407 C 0 0 0 0 0 0 0.2165 1.5546 -0.0861 N 0 0 0 0 0 0 0.3910 0.7974 -1.1856 C 0 0 0 0 0 0 -0.4613 0.0470 -1.6564 O 0 0 0 0 0 0 1.7576 0.8761 -1.8692 C 0 0 0 0 0 0 3.0309 -0.1286 -1.0355 S 0 0 0 0 0 0 4.2663 1.1124 -0.5230 C 0 0 2 0 0 0 4.5644 1.7071 -1.3870 H 0 0 0 0 0 0 5.4926 0.4639 0.1297 C 0 0 0 0 0 0 5.5305 1.0967 1.5126 C 0 0 0 0 0 0 6.4070 0.8179 2.3292 O 0 0 0 0 0 0 4.5205 1.9649 1.6840 N 0 0 0 0 0 0 3.7684 2.0425 0.5763 C 0 0 0 0 0 0 2.7673 2.7439 0.4163 O 0 0 0 0 0 0 4.2540 2.6846 2.8926 C 0 0 0 0 0 0 3.9865 4.0754 2.8615 C 0 0 0 0 0 0 3.7012 4.7745 4.0503 C 0 0 0 0 0 0 3.6828 4.0959 5.2818 C 0 0 0 0 0 0 3.9512 2.7163 5.3258 C 0 0 0 0 0 0 4.2354 2.0128 4.1394 C 0 0 0 0 0 0 3.4056 4.7693 6.4222 F 0 0 0 0 0 0 1.0155 3.2102 2.3310 H 0 0 0 0 0 0 0.5541 2.3385 3.7886 H 0 0 0 0 0 0 1.2783 1.4591 2.4513 H 0 0 0 0 0 0 -1.7918 2.4628 3.9681 H 0 0 0 0 0 0 -4.0634 2.0897 3.0601 H 0 0 0 0 0 0 -4.3609 1.4630 0.6697 H 0 0 0 0 0 0 -2.4133 1.2143 -0.8008 H 0 0 0 0 0 0 1.0323 2.0726 0.2257 H 0 0 0 0 0 0 1.6508 0.5024 -2.8881 H 0 0 0 0 0 0 2.0706 1.9156 -1.9623 H 0 0 0 0 0 0 5.4028 -0.6187 0.2233 H 0 0 0 0 0 0 6.4118 0.6910 -0.4105 H 0 0 0 0 0 0 3.9915 4.6193 1.9276 H 0 0 0 0 0 0 3.4944 5.8340 4.0220 H 0 0 0 0 0 0 3.9394 2.1999 6.2742 H 0 0 0 0 0 0 4.4389 0.9528 4.1997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01123088 > 13_R_12_19_15_14 > 21.4795 > 0.000105364 > 1 > 13_R_12_19_15_14 > 13_R_12_19_15_14 > ZINC01123088-792 $$$$ ZINC01123340 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 2.2241 -2.7050 1.3977 C 0 0 0 0 0 0 1.1919 -2.1787 0.3651 C 0 0 0 0 0 0 -0.1751 -2.7214 0.8710 C 0 0 0 0 0 0 -1.3551 -2.1081 0.1562 C 0 0 0 0 0 0 -2.4860 -2.8916 -0.1541 C 0 0 0 0 0 0 -3.5282 -2.3457 -0.9249 C 0 0 0 0 0 0 -3.4204 -1.0299 -1.4100 C 0 0 0 0 0 0 -2.2892 -0.2538 -1.0918 C 0 0 0 0 0 0 -1.2743 -0.7616 -0.2486 C 0 0 0 0 0 0 -0.0484 0.0100 0.0590 C 0 0 0 0 0 0 1.1518 -0.6248 0.2281 C 0 0 0 0 0 0 2.4207 0.1549 0.2840 C 0 0 0 0 0 0 3.5347 -0.3682 0.3506 O 0 0 0 0 0 0 2.3171 1.5115 0.2194 N 0 0 0 0 0 0 1.0554 2.1542 0.2839 C 0 0 0 0 0 0 -0.0560 1.4129 0.2519 N 0 0 0 0 0 0 -0.9799 2.3655 0.5539 C 0 0 0 0 0 0 -0.4766 3.6028 0.6135 N 0 0 0 0 0 0 0.8773 3.4662 0.4410 N 0 0 0 0 0 0 -2.7123 2.0725 0.9990 S 0 0 0 0 0 0 3.5239 2.3334 0.0085 C 0 0 0 0 0 0 4.0504 2.2459 -1.4160 C 0 0 0 0 0 0 5.1783 1.4548 -1.7195 C 0 0 0 0 0 0 5.6463 1.3700 -3.0451 C 0 0 0 0 0 0 4.9893 2.0760 -4.0714 C 0 0 0 0 0 0 3.8623 2.8656 -3.7720 C 0 0 0 0 0 0 3.3926 2.9493 -2.4470 C 0 0 0 0 0 0 1.5085 -2.8011 -1.0115 C 0 0 0 0 0 0 2.0496 -3.7555 1.6336 H 0 0 0 0 0 0 3.2505 -2.6607 1.0344 H 0 0 0 0 0 0 2.1751 -2.1516 2.3362 H 0 0 0 0 0 0 -0.3001 -2.4959 1.9315 H 0 0 0 0 0 0 -0.2147 -3.8085 0.7844 H 0 0 0 0 0 0 -2.5473 -3.9192 0.1744 H 0 0 0 0 0 0 -4.3929 -2.9454 -1.1707 H 0 0 0 0 0 0 -4.2007 -0.6181 -2.0336 H 0 0 0 0 0 0 -2.2111 0.7425 -1.5009 H 0 0 0 0 0 0 -2.9756 3.3548 1.2663 H 0 0 0 0 0 0 3.3604 3.3841 0.2466 H 0 0 0 0 0 0 4.3055 2.0216 0.7036 H 0 0 0 0 0 0 5.6794 0.9000 -0.9386 H 0 0 0 0 0 0 6.5082 0.7600 -3.2737 H 0 0 0 0 0 0 5.3495 2.0109 -5.0879 H 0 0 0 0 0 0 3.3583 3.4082 -4.5587 H 0 0 0 0 0 0 2.5281 3.5587 -2.2231 H 0 0 0 0 0 0 0.7692 -2.5162 -1.7613 H 0 0 0 0 0 0 2.4844 -2.4790 -1.3780 H 0 0 0 0 0 0 1.5232 -3.8906 -0.9658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01123340 > 30.7139 > 5.26608e-05 > 1 > ZINC01123340-793 $$$$ ZINC01125185 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.9092 -3.6644 3.2653 C 0 0 0 0 0 0 2.2242 -3.4594 2.5011 C 0 0 0 0 0 0 2.0061 -3.2987 1.0692 N 0 0 0 0 0 0 1.7561 -2.1684 0.3738 C 0 0 0 0 0 0 1.6029 -2.3845 -0.9364 N 0 0 0 0 0 0 1.7567 -3.7391 -1.1156 N 0 0 0 0 0 0 1.9912 -4.2351 0.0997 C 0 0 0 0 0 0 2.2515 -5.9458 0.4459 S 0 0 0 0 0 0 2.0248 -6.6252 -1.2358 C 0 0 0 0 0 0 2.1606 -8.1451 -1.3402 C 0 0 0 0 0 0 1.9808 -8.6826 -2.4293 O 0 0 0 0 0 0 2.4733 -8.8012 -0.2110 N 0 0 0 0 0 0 2.6696 -10.1862 0.0336 C 0 0 0 0 0 0 2.5913 -11.2016 -0.9513 C 0 0 0 0 0 0 2.8056 -12.5485 -0.5971 C 0 0 0 0 0 0 3.0993 -12.8931 0.7362 C 0 0 0 0 0 0 3.1791 -11.8869 1.7178 C 0 0 0 0 0 0 2.9653 -10.5411 1.3658 C 0 0 0 0 0 0 3.0438 -9.5759 2.3143 F 0 0 0 0 0 0 1.6500 -0.8405 0.9698 C 0 0 0 0 0 0 2.8298 -0.1795 1.3730 C 0 0 0 0 0 0 2.7656 1.0979 1.9611 C 0 0 0 0 0 0 1.5183 1.7225 2.1456 C 0 0 0 0 0 0 0.3374 1.0727 1.7391 C 0 0 0 0 0 0 0.3937 -0.2084 1.1489 C 0 0 0 0 0 0 -0.8953 -0.8837 0.7105 C 0 0 0 0 0 0 0.3768 -4.5473 2.9096 H 0 0 0 0 0 0 1.0975 -3.7990 4.3308 H 0 0 0 0 0 0 0.2481 -2.8043 3.1545 H 0 0 0 0 0 0 2.8947 -4.3029 2.6678 H 0 0 0 0 0 0 2.7448 -2.5806 2.8817 H 0 0 0 0 0 0 1.0367 -6.3474 -1.6043 H 0 0 0 0 0 0 2.7546 -6.1724 -1.9079 H 0 0 0 0 0 0 2.5793 -8.2089 0.6026 H 0 0 0 0 0 0 2.3698 -10.9775 -1.9834 H 0 0 0 0 0 0 2.7440 -13.3178 -1.3539 H 0 0 0 0 0 0 3.2633 -13.9267 1.0053 H 0 0 0 0 0 0 3.4043 -12.1424 2.7424 H 0 0 0 0 0 0 3.7887 -0.6552 1.2256 H 0 0 0 0 0 0 3.6724 1.6001 2.2662 H 0 0 0 0 0 0 1.4669 2.7046 2.5935 H 0 0 0 0 0 0 -0.6130 1.5675 1.8796 H 0 0 0 0 0 0 -0.9125 -0.9942 -0.3745 H 0 0 0 0 0 0 -0.9860 -1.8741 1.1567 H 0 0 0 0 0 0 -1.7708 -0.3033 1.0024 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01125185 > 6.04511 > 0.000128417 > 1 > ZINC01125185-794 $$$$ ZINC01126126 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.6859 8.7334 7.6817 C 0 0 0 0 0 0 -3.5519 8.2953 6.7415 C 0 0 0 0 0 0 -2.1901 8.7692 7.2782 C 0 0 0 0 0 0 -3.5960 6.7717 6.4954 C 0 0 0 0 0 0 -2.6874 6.3081 5.4029 C 0 0 0 0 0 0 -1.4499 5.8491 5.6338 N 0 0 0 0 0 0 -0.7866 5.5049 4.4652 N 0 0 0 0 0 0 -1.5387 5.7241 3.3842 C 0 0 0 0 0 0 -3.1440 6.3769 3.7053 S 0 0 0 0 0 0 -0.9757 5.4180 2.1306 N 0 0 0 0 0 0 -1.5246 5.5478 0.9132 C 0 0 0 0 0 0 -2.6601 5.9729 0.7048 O 0 0 0 0 0 0 -0.6485 5.1274 -0.2775 C 0 0 2 0 0 0 -0.3004 3.6497 -0.1672 C 0 0 0 0 0 0 -1.2204 2.6578 -0.5707 C 0 0 0 0 0 0 -0.8856 1.2954 -0.4497 C 0 0 0 0 0 0 0.3677 0.9220 0.0730 C 0 0 0 0 0 0 1.2880 1.9105 0.4724 C 0 0 0 0 0 0 0.9614 3.2748 0.3498 C 0 0 0 0 0 0 1.8746 4.2204 0.7521 O 0 0 0 0 0 0 1.8145 5.4780 0.2000 C 0 0 0 0 0 0 0.6055 5.9889 -0.3263 C 0 0 0 0 0 0 0.5713 7.2848 -0.8853 C 0 0 0 0 0 0 1.7385 8.0722 -0.9104 C 0 0 0 0 0 0 2.9406 7.5665 -0.3787 C 0 0 0 0 0 0 2.9770 6.2723 0.1759 C 0 0 0 0 0 0 -4.5868 8.2738 8.6658 H 0 0 0 0 0 0 -4.6874 9.8152 7.8203 H 0 0 0 0 0 0 -5.6621 8.4563 7.2821 H 0 0 0 0 0 0 -3.7221 8.7911 5.7842 H 0 0 0 0 0 0 -1.3837 8.5451 6.5789 H 0 0 0 0 0 0 -2.1829 9.8473 7.4413 H 0 0 0 0 0 0 -1.9462 8.2882 8.2261 H 0 0 0 0 0 0 -4.6087 6.4677 6.2290 H 0 0 0 0 0 0 -3.3477 6.2326 7.4106 H 0 0 0 0 0 0 -0.0352 5.0546 2.1581 H 0 0 0 0 0 0 -1.2082 5.2813 -1.2013 H 0 0 0 0 0 0 -2.1861 2.9390 -0.9670 H 0 0 0 0 0 0 -1.5912 0.5361 -0.7559 H 0 0 0 0 0 0 0.6243 -0.1233 0.1677 H 0 0 0 0 0 0 2.2495 1.6233 0.8725 H 0 0 0 0 0 0 -0.3503 7.6800 -1.2894 H 0 0 0 0 0 0 1.7116 9.0654 -1.3357 H 0 0 0 0 0 0 3.8360 8.1709 -0.3960 H 0 0 0 0 0 0 3.8997 5.8849 0.5829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01126126 > 13_ANS_11_14_22_37 > -3.57442 > 5.07802e-05 > 1 > 13_ANS_11_14_22_37 > 13_ANS_11_14_22_37 > ZINC01126126-795 $$$$ ZINC01126419 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.4696 -6.8301 0.5760 C 0 0 0 0 0 0 -4.8521 -6.3287 0.2742 C 0 0 0 0 0 0 -5.3570 -5.0072 0.0844 C 0 0 0 0 0 0 -6.6768 -5.1421 -0.2379 C 0 0 0 0 0 0 -6.9309 -6.5021 -0.1968 N 0 0 0 0 0 0 -5.8211 -7.2148 0.1078 N 0 0 0 0 0 0 -8.1775 -7.2128 -0.4386 C 0 0 0 0 0 0 -9.2203 -6.9010 0.6241 C 0 0 0 0 0 0 -8.9306 -7.1273 1.9873 C 0 0 0 0 0 0 -9.8917 -6.8347 2.9747 C 0 0 0 0 0 0 -11.1474 -6.3187 2.6042 C 0 0 0 0 0 0 -11.4428 -6.0959 1.2461 C 0 0 0 0 0 0 -10.4829 -6.3870 0.2565 C 0 0 0 0 0 0 -12.0708 -6.0361 3.5523 F 0 0 0 0 0 0 -7.7230 -4.1247 -0.5614 C 0 0 0 0 0 0 -4.6752 -3.7651 0.1405 N 0 0 0 0 0 0 -3.6520 -3.4095 0.9278 C 0 0 0 0 0 0 -3.0923 -4.1414 1.7439 O 0 0 0 0 0 0 -3.2330 -1.9793 0.7408 C 0 0 0 0 0 0 -2.1502 -1.4246 1.4766 C 0 0 0 0 0 0 -2.0858 -0.1328 1.0369 C 0 0 0 0 0 0 -3.0539 0.0881 0.1046 O 0 0 0 0 0 0 -3.7827 -1.0928 -0.0789 N 0 0 0 0 0 0 -1.1977 0.9725 1.3908 C 0 0 0 0 0 0 -1.3353 2.2379 0.7761 C 0 0 0 0 0 0 -0.4782 3.3024 1.1185 C 0 0 0 0 0 0 0.5293 3.1129 2.0825 C 0 0 0 0 0 0 0.6773 1.8581 2.7023 C 0 0 0 0 0 0 -0.1817 0.7959 2.3573 C 0 0 0 0 0 0 -3.2670 -6.7904 1.6460 H 0 0 0 0 0 0 -3.3416 -7.8638 0.2546 H 0 0 0 0 0 0 -2.7137 -6.2338 0.0665 H 0 0 0 0 0 0 -8.5405 -6.9468 -1.4315 H 0 0 0 0 0 0 -7.9880 -8.2875 -0.4483 H 0 0 0 0 0 0 -7.9653 -7.5210 2.2761 H 0 0 0 0 0 0 -9.6686 -7.0048 4.0175 H 0 0 0 0 0 0 -12.4095 -5.7024 0.9690 H 0 0 0 0 0 0 -10.7227 -6.2135 -0.7824 H 0 0 0 0 0 0 -8.2760 -4.4041 -1.4578 H 0 0 0 0 0 0 -8.4330 -4.0320 0.2607 H 0 0 0 0 0 0 -7.2826 -3.1434 -0.7342 H 0 0 0 0 0 0 -5.0461 -2.9947 -0.3979 H 0 0 0 0 0 0 -1.5315 -1.9178 2.2096 H 0 0 0 0 0 0 -2.1045 2.3982 0.0341 H 0 0 0 0 0 0 -0.5950 4.2645 0.6405 H 0 0 0 0 0 0 1.1873 3.9287 2.3461 H 0 0 0 0 0 0 1.4499 1.7096 3.4430 H 0 0 0 0 0 0 -0.0558 -0.1609 2.8418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01126419 > 10.2322 > 6.49623e-05 > 1 > ZINC01126419-796 $$$$ ZINC01127627 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.5921 -1.8142 2.7374 C 0 0 0 0 0 0 -2.0396 -1.6000 1.2892 C 0 0 0 0 0 0 -2.2602 -2.6014 0.6063 O 0 0 0 0 0 0 -2.1544 -0.3307 0.8143 N 0 0 0 0 0 0 -2.5454 -0.0323 -0.5289 C 0 0 0 0 0 0 -3.8111 -0.5012 -0.9593 C 0 0 0 0 0 0 -4.2924 -0.2207 -2.2495 C 0 0 0 0 0 0 -3.5123 0.5412 -3.1327 C 0 0 0 0 0 0 -2.2536 1.0137 -2.7225 C 0 0 0 0 0 0 -1.7497 0.7408 -1.4307 C 0 0 0 0 0 0 -0.3480 1.2906 -1.1434 C 0 0 0 0 0 0 0.2583 1.0880 0.2526 C 0 0 0 0 0 0 -0.6726 1.5407 1.3562 C 0 0 0 0 0 0 -1.8518 0.8123 1.6032 C 0 0 0 0 0 0 -2.7384 1.2290 2.6194 C 0 0 0 0 0 0 -2.4365 2.3609 3.4130 C 0 0 0 0 0 0 -1.2577 3.0902 3.1490 C 0 0 0 0 0 0 -0.3781 2.6822 2.1281 C 0 0 0 0 0 0 -3.2860 2.8336 4.4485 N 0 0 0 0 0 0 -4.1711 2.1462 5.1907 C 0 0 0 0 0 0 -4.4512 0.9594 5.0333 O 0 0 0 0 0 0 -4.8851 2.9610 6.2293 C 0 0 0 0 0 0 -6.2348 2.6782 6.5362 C 0 0 0 0 0 0 -6.9157 3.4234 7.5192 C 0 0 0 0 0 0 -6.2467 4.4513 8.2108 C 0 0 0 0 0 0 -4.8966 4.7272 7.9248 C 0 0 0 0 0 0 -4.2158 3.9834 6.9424 C 0 0 0 0 0 0 -4.0706 5.9765 8.7791 Cl 0 0 0 0 0 0 -0.6649 -1.2794 2.9427 H 0 0 0 0 0 0 -2.3598 -1.4708 3.4305 H 0 0 0 0 0 0 -1.4181 -2.8733 2.9271 H 0 0 0 0 0 0 -4.4267 -1.0868 -0.2912 H 0 0 0 0 0 0 -5.2590 -0.5911 -2.5586 H 0 0 0 0 0 0 -3.8763 0.7590 -4.1263 H 0 0 0 0 0 0 -1.6634 1.5914 -3.4191 H 0 0 0 0 0 0 -0.3887 2.3633 -1.3369 H 0 0 0 0 0 0 0.3357 0.8777 -1.8860 H 0 0 0 0 0 0 0.4991 0.0348 0.4026 H 0 0 0 0 0 0 1.2071 1.6209 0.3218 H 0 0 0 0 0 0 -3.6509 0.6705 2.7691 H 0 0 0 0 0 0 -1.0115 3.9666 3.7308 H 0 0 0 0 0 0 0.5214 3.2508 1.9410 H 0 0 0 0 0 0 -3.1710 3.7975 4.7132 H 0 0 0 0 0 0 -6.7501 1.8835 6.0129 H 0 0 0 0 0 0 -7.9493 3.2031 7.7449 H 0 0 0 0 0 0 -6.7651 5.0233 8.9665 H 0 0 0 0 0 0 -3.1739 4.1994 6.7579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 M END > ZINC01127627 > 50.912 > 8.54108e-05 > 1 > ZINC01127627-797 $$$$ ZINC01127860 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.9985 -3.3903 -0.0700 C 0 0 0 0 0 0 1.5331 -3.3664 -0.0766 N 0 0 0 0 0 0 0.8652 -2.1223 0.0018 C 0 0 0 0 0 0 -0.4856 -2.1100 -0.0018 C 0 0 0 0 0 0 -1.2834 -3.3328 -0.0677 C 0 0 0 0 0 0 -2.5141 -3.2887 -0.0203 O 0 0 0 0 0 0 -0.5522 -4.4814 -0.1680 N 0 0 0 0 0 0 0.8262 -4.5364 -0.1729 C 0 0 0 0 0 0 1.4188 -5.6164 -0.2575 O 0 0 0 0 0 0 -1.2699 -5.7680 -0.2633 C 0 0 0 0 0 0 -0.8930 -0.7771 0.0619 N 0 0 0 0 0 0 0.2722 -0.0874 0.1149 C 0 0 0 0 0 0 1.3751 -0.8324 0.0832 N 0 0 0 0 0 0 0.2875 1.2937 0.1832 N 0 0 0 0 0 0 1.3805 2.2395 0.2204 C 0 0 0 0 0 0 0.8757 3.6628 0.1335 C 0 0 0 0 0 0 0.3972 4.1637 -1.0949 C 0 0 0 0 0 0 -0.0957 5.4806 -1.1770 C 0 0 0 0 0 0 -0.1139 6.2981 -0.0301 C 0 0 0 0 0 0 0.3600 5.7984 1.1986 C 0 0 0 0 0 0 0.8529 4.4813 1.2813 C 0 0 0 0 0 0 -2.2545 -0.2495 0.0514 C 0 0 0 0 0 0 -2.7975 -0.1369 -1.3651 C 0 0 0 0 0 0 -2.2295 0.7771 -2.2805 C 0 0 0 0 0 0 -2.7369 0.8766 -3.5908 C 0 0 0 0 0 0 -3.8157 0.0650 -3.9922 C 0 0 0 0 0 0 -4.3866 -0.8460 -3.0845 C 0 0 0 0 0 0 -3.8798 -0.9457 -1.7751 C 0 0 0 0 0 0 -5.4233 -1.6252 -3.4711 F 0 0 0 0 0 0 3.3676 -4.0139 0.7454 H 0 0 0 0 0 0 3.3752 -3.8015 -1.0073 H 0 0 0 0 0 0 3.4344 -2.3989 0.0539 H 0 0 0 0 0 0 -0.9511 -6.3184 -1.1502 H 0 0 0 0 0 0 -1.0499 -6.3867 0.6080 H 0 0 0 0 0 0 -2.3554 -5.6806 -0.3275 H 0 0 0 0 0 0 -0.6101 1.7510 0.2093 H 0 0 0 0 0 0 1.9529 2.0935 1.1376 H 0 0 0 0 0 0 2.0594 2.0394 -0.6100 H 0 0 0 0 0 0 0.4106 3.5384 -1.9764 H 0 0 0 0 0 0 -0.4583 5.8648 -2.1196 H 0 0 0 0 0 0 -0.4905 7.3090 -0.0930 H 0 0 0 0 0 0 0.3455 6.4260 2.0782 H 0 0 0 0 0 0 1.2116 4.1022 2.2276 H 0 0 0 0 0 0 -2.8935 -0.8829 0.6667 H 0 0 0 0 0 0 -2.2743 0.7319 0.5247 H 0 0 0 0 0 0 -1.3984 1.4030 -1.9899 H 0 0 0 0 0 0 -2.2984 1.5739 -4.2899 H 0 0 0 0 0 0 -4.2085 0.1364 -4.9956 H 0 0 0 0 0 0 -4.3264 -1.6547 -1.0927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC01127860 > -16.1647 > 7.18182e-05 > 1 > ZINC01127860-798 $$$$ ZINC01127860 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.9733 -3.4777 0.0013 C 0 0 0 0 0 0 1.5047 -3.4930 0.0230 N 0 0 0 0 0 0 0.7753 -2.2842 0.0889 C 0 0 0 0 0 0 -0.5708 -2.2823 0.1108 C 0 0 0 0 0 0 -1.3154 -3.5754 0.0483 C 0 0 0 0 0 0 -2.5444 -3.5752 0.0469 O 0 0 0 0 0 0 -0.5323 -4.6920 -0.0085 N 0 0 0 0 0 0 0.8439 -4.6913 -0.0225 C 0 0 0 0 0 0 1.4867 -5.7377 -0.0750 O 0 0 0 0 0 0 -1.1933 -6.0115 -0.0669 C 0 0 0 0 0 0 -1.0008 -0.9768 0.1705 N 0 0 0 0 0 0 0.1006 -0.1971 0.1695 C 0 0 0 0 0 0 0.0980 1.1339 0.1856 N 0 0 0 0 0 0 1.2268 2.0371 0.0600 C 0 0 0 0 0 0 0.7490 3.4529 -0.1626 C 0 0 0 0 0 0 0.0281 3.7740 -1.3329 C 0 0 0 0 0 0 -0.4389 5.0867 -1.5377 C 0 0 0 0 0 0 -0.1877 6.0812 -0.5731 C 0 0 0 0 0 0 0.5299 5.7633 0.5961 C 0 0 0 0 0 0 0.9973 4.4506 0.8027 C 0 0 0 0 0 0 -2.3786 -0.4425 0.1985 C 0 0 0 0 0 0 -2.7696 0.0977 -1.1644 C 0 0 0 0 0 0 -2.9214 1.4871 -1.3678 C 0 0 0 0 0 0 -3.2556 1.9821 -2.6438 C 0 0 0 0 0 0 -3.4415 1.0920 -3.7197 C 0 0 0 0 0 0 -3.3021 -0.2935 -3.5180 C 0 0 0 0 0 0 -2.9722 -0.7895 -2.2430 C 0 0 0 0 0 0 -3.4729 -1.1523 -4.5485 F 0 0 0 0 0 0 3.3753 -4.0404 0.8468 H 0 0 0 0 0 0 3.3477 -3.9481 -0.9106 H 0 0 0 0 0 0 3.3971 -2.4755 0.0478 H 0 0 0 0 0 0 -0.9226 -6.5336 -0.9867 H 0 0 0 0 0 0 -0.8772 -6.6367 0.7704 H 0 0 0 0 0 0 -2.2839 -5.9802 -0.0355 H 0 0 0 0 0 0 -0.7827 1.6363 0.1629 H 0 0 0 0 0 0 1.8432 1.9921 0.9595 H 0 0 0 0 0 0 1.8548 1.7479 -0.7843 H 0 0 0 0 0 0 -0.1692 3.0181 -2.0799 H 0 0 0 0 0 0 -0.9870 5.3348 -2.4357 H 0 0 0 0 0 0 -0.5435 7.0899 -0.7308 H 0 0 0 0 0 0 0.7215 6.5296 1.3341 H 0 0 0 0 0 0 1.5434 4.2207 1.7063 H 0 0 0 0 0 0 -3.0800 -1.2149 0.5118 H 0 0 0 0 0 0 -2.4336 0.3404 0.9573 H 0 0 0 0 0 0 -2.7914 2.1866 -0.5536 H 0 0 0 0 0 0 -3.3754 3.0453 -2.7991 H 0 0 0 0 0 0 -3.6994 1.4670 -4.6998 H 0 0 0 0 0 0 -2.8842 -1.8566 -2.1059 H 0 0 0 0 0 0 1.1935 -0.9802 0.1285 N 0 3 0 0 0 0 2.1467 -0.6431 0.1163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 49 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01127860 > 9.14543 > 0.000115564 > 1 > ZINC01127860-799 $$$$ ZINC01127912 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.1756 -9.2920 1.6149 C 0 0 0 0 0 0 -2.2879 -9.0893 0.7698 C 0 0 0 0 0 0 -2.8079 -7.7916 0.5714 C 0 0 0 0 0 0 -2.2235 -6.6821 1.2152 C 0 0 0 0 0 0 -1.1010 -6.9109 2.0646 C 0 0 0 0 0 0 -0.5739 -8.1980 2.2693 C 0 0 0 0 0 0 -0.7729 -5.6490 2.5286 N 0 0 0 0 0 0 -0.0235 -5.3974 3.1523 H 0 0 0 0 0 0 -1.6520 -4.7891 1.9825 C 0 0 0 0 0 0 -2.5531 -5.3374 1.1709 N 0 0 0 0 0 0 -1.5815 -3.3223 2.2503 C 0 0 0 0 0 0 -0.8627 -2.5686 1.1267 C 0 0 0 0 0 0 -0.7931 -0.7826 1.4577 S 0 0 0 0 0 0 0.1360 -0.1979 0.0035 C 0 0 1 0 0 0 -0.2150 -0.7265 -0.8833 H 0 0 0 0 0 0 -0.0011 1.3130 -0.2034 C 0 0 0 0 0 0 1.4413 1.7920 -0.2355 C 0 0 0 0 0 0 1.7228 2.9754 -0.4213 O 0 0 0 0 0 0 2.3035 0.7809 -0.0371 N 0 0 0 0 0 0 1.6474 -0.3814 0.1172 C 0 0 0 0 0 0 2.1503 -1.4869 0.3228 O 0 0 0 0 0 0 3.7287 0.9229 0.0058 C 0 0 0 0 0 0 4.4822 0.3255 1.0462 C 0 0 0 0 0 0 5.8831 0.4651 1.0862 C 0 0 0 0 0 0 6.5479 1.2032 0.0910 C 0 0 0 0 0 0 5.8115 1.8025 -0.9464 C 0 0 0 0 0 0 4.4106 1.6638 -0.9909 C 0 0 0 0 0 0 7.8941 1.3366 0.1316 F 0 0 0 0 0 0 -0.7851 -10.2908 1.7591 H 0 0 0 0 0 0 -2.7449 -9.9328 0.2705 H 0 0 0 0 0 0 -3.6572 -7.6303 -0.0735 H 0 0 0 0 0 0 0.2771 -8.3509 2.9149 H 0 0 0 0 0 0 -1.0801 -3.1511 3.2032 H 0 0 0 0 0 0 -2.5985 -2.9436 2.3608 H 0 0 0 0 0 0 -1.3788 -2.7369 0.1805 H 0 0 0 0 0 0 0.1469 -2.9630 1.0133 H 0 0 0 0 0 0 -0.4993 1.5551 -1.1422 H 0 0 0 0 0 0 -0.5318 1.8068 0.6109 H 0 0 0 0 0 0 3.9947 -0.2477 1.8219 H 0 0 0 0 0 0 6.4527 0.0058 1.8801 H 0 0 0 0 0 0 6.3256 2.3706 -1.7072 H 0 0 0 0 0 0 3.8673 2.1365 -1.7968 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC01127912 > 14_S_13_20_16_15 > 17.7913 > 9.62296e-05 > 1 > 14_S_13_20_16_15 > 14_S_13_20_16_15 > ZINC01127912-800 $$$$ ZINC01127912 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.7498 -7.8830 0.8964 C 0 0 0 0 0 0 -0.4514 -8.3719 1.4529 C 0 0 0 0 0 0 -1.4943 -7.5004 1.8376 C 0 0 0 0 0 0 -1.2745 -6.1404 1.6394 C 0 0 0 0 0 0 -0.0731 -5.6534 1.0828 C 0 0 0 0 0 0 0.9610 -6.5009 0.6996 C 0 0 0 0 0 0 -0.1987 -4.2694 1.0323 N 0 0 0 0 0 0 0.4823 -3.5879 0.6817 H 0 0 0 0 0 0 -1.4079 -3.8948 1.5307 C 0 0 0 0 0 0 -1.8794 -2.4800 1.6378 C 0 0 0 0 0 0 -2.2439 -1.8871 0.2631 C 0 0 0 0 0 0 -1.9174 -0.0993 0.2036 S 0 0 0 0 0 0 -0.3695 -0.0127 -0.7699 C 0 0 1 0 0 0 -0.5396 -0.4758 -1.7425 H 0 0 0 0 0 0 0.1105 1.4314 -0.9633 C 0 0 0 0 0 0 1.5425 1.3985 -0.4503 C 0 0 0 0 0 0 2.2667 2.3902 -0.4783 O 0 0 0 0 0 0 1.8675 0.1817 0.0160 N 0 0 0 0 0 0 0.8486 -0.6767 -0.1272 C 0 0 0 0 0 0 0.8475 -1.8741 0.1915 O 0 0 0 0 0 0 3.1351 -0.1622 0.5796 C 0 0 0 0 0 0 3.2116 -0.7846 1.8494 C 0 0 0 0 0 0 4.4618 -1.1309 2.3980 C 0 0 0 0 0 0 5.6449 -0.8588 1.6877 C 0 0 0 0 0 0 5.5799 -0.2346 0.4292 C 0 0 0 0 0 0 4.3324 0.1141 -0.1238 C 0 0 0 0 0 0 6.8425 -1.2003 2.2153 F 0 0 0 0 0 0 1.5258 -8.5860 0.6160 H 0 0 0 0 0 0 -0.5717 -9.4406 1.5875 H 0 0 0 0 0 0 -2.4073 -7.8939 2.2637 H 0 0 0 0 0 0 1.8873 -6.1383 0.2739 H 0 0 0 0 0 0 -1.0820 -1.8988 2.1034 H 0 0 0 0 0 0 -2.7312 -2.4147 2.3159 H 0 0 0 0 0 0 -3.2954 -2.0746 0.0419 H 0 0 0 0 0 0 -1.6798 -2.3610 -0.5410 H 0 0 0 0 0 0 0.0935 1.7347 -2.0105 H 0 0 0 0 0 0 -0.4664 2.1533 -0.3843 H 0 0 0 0 0 0 2.3179 -0.9941 2.4181 H 0 0 0 0 0 0 4.5228 -1.6014 3.3681 H 0 0 0 0 0 0 6.4923 -0.0200 -0.1080 H 0 0 0 0 0 0 4.3084 0.6012 -1.0888 H 0 0 0 0 0 0 -2.0730 -5.0266 1.9017 N 0 3 0 0 0 0 -2.9988 -5.0396 2.3127 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 42 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC01127912 > 13_S_12_19_15_14 > 51.483 > 0.000135964 > 1 > 13_S_12_19_15_14 > 13_S_12_19_15_14 > ZINC01127912-801 $$$$ ZINC01127917 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.0062 4.1715 0.1150 C 0 0 0 0 0 0 -0.2613 3.9268 -0.4561 C 0 0 0 0 0 0 -0.6496 2.6132 -0.7985 C 0 0 0 0 0 0 0.2232 1.5293 -0.5748 C 0 0 0 0 0 0 1.4981 1.8002 0.0040 C 0 0 0 0 0 0 1.8962 3.1036 0.3490 C 0 0 0 0 0 0 2.0951 0.5544 0.0912 N 0 0 0 0 0 0 3.0118 0.3348 0.4436 H 0 0 0 0 0 0 1.2180 -0.3371 -0.4064 C 0 0 0 0 0 0 0.0641 0.1765 -0.8244 N 0 0 0 0 0 0 1.5284 -1.7969 -0.4551 C 0 0 0 0 0 0 0.8340 -2.5758 0.6681 C 0 0 0 0 0 0 1.2947 -4.3346 0.6373 S 0 0 0 0 0 0 0.5179 -4.9466 2.1692 C 0 0 2 0 0 0 0.7361 -4.2548 2.9832 H 0 0 0 0 0 0 1.0036 -6.3524 2.5335 C 0 0 0 0 0 0 -0.2857 -7.1500 2.6426 C 0 0 0 0 0 0 -0.2814 -8.3379 2.9638 O 0 0 0 0 0 0 -1.3608 -6.3951 2.3623 N 0 0 0 0 0 0 -0.9954 -5.1329 2.0803 C 0 0 0 0 0 0 -1.7442 -4.1999 1.7913 O 0 0 0 0 0 0 -2.7127 -6.8715 2.3655 C 0 0 0 0 0 0 -3.7371 -6.1360 3.0116 C 0 0 0 0 0 0 -5.0646 -6.6064 3.0122 C 0 0 0 0 0 0 -5.3858 -7.8158 2.3707 C 0 0 0 0 0 0 -4.3785 -8.5558 1.7264 C 0 0 0 0 0 0 -3.0501 -8.0879 1.7219 C 0 0 0 0 0 0 -6.6618 -8.2668 2.3736 F 0 0 0 0 0 0 1.2928 5.1825 0.3730 H 0 0 0 0 0 0 -0.9401 4.7500 -0.6331 H 0 0 0 0 0 0 -1.6167 2.4190 -1.2350 H 0 0 0 0 0 0 2.8653 3.2893 0.7855 H 0 0 0 0 0 0 1.2110 -2.1839 -1.4244 H 0 0 0 0 0 0 2.6081 -1.9385 -0.4025 H 0 0 0 0 0 0 1.1079 -2.1529 1.6348 H 0 0 0 0 0 0 -0.2472 -2.4726 0.5687 H 0 0 0 0 0 0 1.6415 -6.7941 1.7675 H 0 0 0 0 0 0 1.5369 -6.3689 3.4839 H 0 0 0 0 0 0 -3.5176 -5.2024 3.5096 H 0 0 0 0 0 0 -5.8414 -6.0399 3.5036 H 0 0 0 0 0 0 -4.6289 -9.4847 1.2363 H 0 0 0 0 0 0 -2.2944 -8.6762 1.2211 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC01127917 > 14_R_13_20_16_15 > 19.0438 > 8.57519e-05 > 1 > 14_R_13_20_16_15 > 14_R_13_20_16_15 > ZINC01127917-802 $$$$ ZINC01127917 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.6733 2.8719 -0.4096 C 0 0 0 0 0 0 -1.6768 2.2718 0.3807 C 0 0 0 0 0 0 -1.5858 0.9224 0.7863 C 0 0 0 0 0 0 -0.4603 0.2215 0.3659 C 0 0 0 0 0 0 0.5435 0.8199 -0.4245 C 0 0 0 0 0 0 0.4652 2.1492 -0.8297 C 0 0 0 0 0 0 1.5069 -0.1622 -0.6567 N 0 0 0 0 0 0 2.3532 -0.0508 -1.2020 H 0 0 0 0 0 0 1.1288 -1.3213 -0.0453 C 0 0 0 0 0 0 1.8525 -2.6291 -0.0394 C 0 0 0 0 0 0 2.5047 -2.9247 1.3250 C 0 0 0 0 0 0 2.5902 -4.7129 1.6399 S 0 0 0 0 0 0 1.2159 -4.9890 2.8192 C 0 0 2 0 0 0 1.4072 -4.4123 3.7248 H 0 0 0 0 0 0 1.0607 -6.4749 3.1688 C 0 0 0 0 0 0 -0.3890 -6.7721 2.8162 C 0 0 0 0 0 0 -0.8806 -7.8873 2.9693 O 0 0 0 0 0 0 -1.0091 -5.6824 2.3356 N 0 0 0 0 0 0 -0.1792 -4.6307 2.3037 C 0 0 0 0 0 0 -0.4589 -3.4892 1.9111 O 0 0 0 0 0 0 -2.3716 -5.6452 1.9046 C 0 0 0 0 0 0 -3.2585 -4.6620 2.4072 C 0 0 0 0 0 0 -4.5974 -4.6222 1.9721 C 0 0 0 0 0 0 -5.0641 -5.5614 1.0349 C 0 0 0 0 0 0 -4.1933 -6.5464 0.5354 C 0 0 0 0 0 0 -2.8535 -6.5909 0.9676 C 0 0 0 0 0 0 -6.3483 -5.5138 0.6133 F 0 0 0 0 0 0 -0.7834 3.9104 -0.6998 H 0 0 0 0 0 0 -2.5354 2.8617 0.6798 H 0 0 0 0 0 0 -2.3632 0.4733 1.3897 H 0 0 0 0 0 0 1.2231 2.6256 -1.4366 H 0 0 0 0 0 0 1.1322 -3.4083 -0.2935 H 0 0 0 0 0 0 2.6040 -2.6489 -0.8297 H 0 0 0 0 0 0 3.5085 -2.4994 1.3585 H 0 0 0 0 0 0 1.9556 -2.4608 2.1450 H 0 0 0 0 0 0 1.7174 -7.1220 2.5865 H 0 0 0 0 0 0 1.2351 -6.6686 4.2276 H 0 0 0 0 0 0 -2.9262 -3.9367 3.1355 H 0 0 0 0 0 0 -5.2763 -3.8764 2.3584 H 0 0 0 0 0 0 -4.5600 -7.2712 -0.1767 H 0 0 0 0 0 0 -2.2060 -7.3636 0.5770 H 0 0 0 0 0 0 -0.0592 -1.0934 0.5773 N 0 3 0 0 0 0 -0.5431 -1.8213 1.1118 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 42 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC01127917 > 13_R_12_19_15_14 > 51.4445 > 0.000116242 > 1 > 13_R_12_19_15_14 > 13_R_12_19_15_14 > ZINC01127917-803 $$$$ ZINC01129826 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.9262 6.6798 -0.9934 C 0 0 0 0 0 0 1.8508 5.4638 -0.2880 C 0 0 0 0 0 0 0.5973 4.8767 -0.0289 C 0 0 0 0 0 0 -0.5860 5.5025 -0.4720 C 0 0 0 0 0 0 -0.5084 6.7221 -1.1857 C 0 0 0 0 0 0 0.7487 7.3084 -1.4415 C 0 0 0 0 0 0 -1.7765 7.4073 -1.6666 C 0 0 0 0 0 0 -2.9865 6.4601 -1.7006 C 0 0 0 0 0 0 -3.0936 5.6892 -0.4688 N 0 0 0 0 0 0 -1.9308 4.8463 -0.1891 C 0 0 0 0 0 0 -4.0545 6.0103 0.4883 C 0 0 0 0 0 0 -4.8357 5.2167 1.2710 C 0 0 0 0 0 0 -4.8665 3.7456 1.1973 C 0 0 0 0 0 0 -4.2045 3.0473 0.4304 O 0 0 0 0 0 0 -5.6991 3.1236 2.0351 N 0 0 0 0 0 0 -6.4800 3.6806 2.9644 C 0 0 0 0 0 0 -7.1828 2.9436 3.6531 O 0 0 0 0 0 0 -6.4493 5.0359 3.0908 N 0 0 0 0 0 0 -5.7487 5.8498 2.2449 C 0 0 0 0 0 0 -5.8914 7.0770 2.2901 O 0 0 0 0 0 0 -7.1888 5.6259 4.2420 C 0 0 0 0 0 0 -6.4501 6.6706 5.0851 C 0 0 0 0 0 0 -6.9827 7.9751 5.1851 C 0 0 0 0 0 0 -6.3318 8.9577 5.9553 C 0 0 0 0 0 0 -5.1427 8.6425 6.6380 C 0 0 0 0 0 0 -4.6074 7.3438 6.5487 C 0 0 0 0 0 0 -5.2542 6.3575 5.7788 C 0 0 0 0 0 0 -4.5577 4.7773 5.7083 Cl 0 0 0 0 0 0 2.8878 7.1309 -1.1908 H 0 0 0 0 0 0 2.7546 4.9812 0.0547 H 0 0 0 0 0 0 0.5456 3.9427 0.5118 H 0 0 0 0 0 0 0.8143 8.2424 -1.9807 H 0 0 0 0 0 0 -1.9830 8.2367 -0.9895 H 0 0 0 0 0 0 -1.6137 7.8386 -2.6548 H 0 0 0 0 0 0 -3.9041 7.0178 -1.8928 H 0 0 0 0 0 0 -2.8725 5.7567 -2.5268 H 0 0 0 0 0 0 -1.9446 4.5342 0.8558 H 0 0 0 0 0 0 -2.0039 3.9372 -0.7878 H 0 0 0 0 0 0 -4.1100 7.0833 0.6186 H 0 0 0 0 0 0 -5.7282 2.1189 1.9724 H 0 0 0 0 0 0 -8.0997 6.0713 3.8403 H 0 0 0 0 0 0 -7.5365 4.8824 4.9610 H 0 0 0 0 0 0 -7.8898 8.2335 4.6583 H 0 0 0 0 0 0 -6.7441 9.9547 6.0183 H 0 0 0 0 0 0 -4.6409 9.3953 7.2283 H 0 0 0 0 0 0 -3.6955 7.1002 7.0736 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC01129826 > 11.1314 > 0.00010123 > 1 > ZINC01129826-804 $$$$ ZINC01130586 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -2.7161 -12.4996 -0.5091 C 0 0 0 0 0 0 -3.6756 -11.5722 -0.0228 O 0 0 0 0 0 0 -3.3664 -10.2318 -0.0642 C 0 0 0 0 0 0 -2.1449 -9.7071 -0.5542 C 0 0 0 0 0 0 -1.9152 -8.3170 -0.5572 C 0 0 0 0 0 0 -2.8853 -7.4128 -0.0781 C 0 0 0 0 0 0 -4.1082 -7.9557 0.4103 C 0 0 0 0 0 0 -4.3448 -9.3421 0.4176 C 0 0 0 0 0 0 -5.1611 -6.6513 0.9497 S 0 0 0 0 0 0 -3.8911 -5.5036 0.4836 C 0 0 0 0 0 0 -2.7702 -6.0269 -0.0289 N 0 0 0 0 0 0 -3.9535 -4.0985 0.5953 N 0 0 0 0 0 0 -4.8969 -3.3404 1.1720 C 0 0 0 0 0 0 -5.8858 -3.7763 1.7585 O 0 0 0 0 0 0 -4.6649 -1.8299 1.1090 C 0 0 0 0 0 0 -4.3622 -1.2045 -0.5759 S 0 0 0 0 0 0 -2.7686 -0.4219 -0.5526 C 0 0 0 0 0 0 -2.7119 0.9580 -0.8292 C 0 0 0 0 0 0 -1.4785 1.6336 -0.8362 C 0 0 0 0 0 0 -0.2922 0.9260 -0.5723 C 0 0 0 0 0 0 -0.3442 -0.4575 -0.3040 C 0 0 0 0 0 0 -1.5826 -1.1577 -0.2893 C 0 0 0 0 0 0 -1.6362 -2.4867 -0.0285 N 0 0 0 0 0 0 -0.4937 -3.1594 0.2049 C 0 0 0 0 0 0 0.7674 -2.5442 0.2101 C 0 0 0 0 0 0 0.8456 -1.1659 -0.0481 C 0 0 0 0 0 0 -3.1117 -13.5105 -0.4109 H 0 0 0 0 0 0 -2.4990 -12.3324 -1.5650 H 0 0 0 0 0 0 -1.7891 -12.4520 0.0639 H 0 0 0 0 0 0 -1.3673 -10.3521 -0.9342 H 0 0 0 0 0 0 -0.9844 -7.9241 -0.9333 H 0 0 0 0 0 0 -5.2813 -9.7255 0.7934 H 0 0 0 0 0 0 -3.1726 -3.5822 0.1937 H 0 0 0 0 0 0 -3.8271 -1.5741 1.7575 H 0 0 0 0 0 0 -5.5399 -1.3200 1.5133 H 0 0 0 0 0 0 -3.6242 1.4984 -1.0376 H 0 0 0 0 0 0 -1.4456 2.6940 -1.0483 H 0 0 0 0 0 0 0.6541 1.4479 -0.5816 H 0 0 0 0 0 0 -0.5896 -4.2183 0.3994 H 0 0 0 0 0 0 1.6568 -3.1264 0.4071 H 0 0 0 0 0 0 1.8028 -0.6654 -0.0526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC01130586 > -20.5071 > 0.000110423 > 1 > ZINC01130586-805 $$$$ ZINC01131401 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.7802 10.0508 -7.0856 C 0 0 0 0 0 0 -5.9570 9.7916 -5.8285 C 0 0 0 0 0 0 -5.9606 10.6408 -4.9394 O 0 0 0 0 0 0 -5.1920 8.5142 -5.7509 C 0 0 0 0 0 0 -5.1282 7.6151 -6.8419 C 0 0 0 0 0 0 -4.3813 6.4264 -6.7401 C 0 0 0 0 0 0 -3.6960 6.1223 -5.5501 C 0 0 0 0 0 0 -3.7580 6.9979 -4.4470 C 0 0 0 0 0 0 -4.4993 8.1986 -4.5594 C 0 0 0 0 0 0 -3.0263 6.6326 -3.2860 N 0 0 0 0 0 0 -3.1753 7.0379 -2.0132 C 0 0 0 0 0 0 -4.0326 7.8275 -1.6271 O 0 0 0 0 0 0 -2.2133 6.4374 -0.9867 C 0 0 0 0 0 0 -0.8670 5.4332 -1.6969 S 0 0 0 0 0 0 0.3400 5.3868 -0.3335 C 0 0 1 0 0 0 -0.0969 4.4531 0.7911 C 0 0 0 0 0 0 -1.1651 4.6256 1.6928 C 0 0 0 0 0 0 -1.3907 3.6307 2.6693 C 0 0 0 0 0 0 -0.5513 2.4949 2.7461 C 0 0 0 0 0 0 0.5342 2.3446 1.8559 C 0 0 0 0 0 0 0.7493 3.3409 0.8872 C 0 0 0 0 0 0 1.7991 3.4731 -0.1130 C 0 0 0 0 0 0 1.5876 4.6639 -0.8156 C 0 0 0 0 0 0 2.4608 5.0691 -1.8419 C 0 0 0 0 0 0 3.5638 4.2422 -2.1491 C 0 0 0 0 0 0 3.7785 3.0374 -1.4383 C 0 0 0 0 0 0 2.8943 2.6424 -0.4099 C 0 0 0 0 0 0 -7.4910 9.2413 -7.2477 H 0 0 0 0 0 0 -7.3378 10.9814 -6.9813 H 0 0 0 0 0 0 -6.1288 10.1362 -7.9546 H 0 0 0 0 0 0 -5.6401 7.8218 -7.7701 H 0 0 0 0 0 0 -4.3325 5.7457 -7.5777 H 0 0 0 0 0 0 -3.1277 5.2052 -5.4905 H 0 0 0 0 0 0 -4.5416 8.8979 -3.7360 H 0 0 0 0 0 0 -2.3096 5.9299 -3.4043 H 0 0 0 0 0 0 -2.7989 5.8223 -0.3052 H 0 0 0 0 0 0 -1.7851 7.2547 -0.4061 H 0 0 0 0 0 0 0.5842 6.3826 0.0377 H 0 0 0 0 0 0 -1.7961 5.4996 1.6553 H 0 0 0 0 0 0 -2.2083 3.7401 3.3675 H 0 0 0 0 0 0 -0.7339 1.7424 3.4995 H 0 0 0 0 0 0 1.1899 1.4891 1.9228 H 0 0 0 0 0 0 2.2858 5.9861 -2.3855 H 0 0 0 0 0 0 4.2474 4.5303 -2.9348 H 0 0 0 0 0 0 4.6260 2.4141 -1.6837 H 0 0 0 0 0 0 3.0563 1.7256 0.1373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01131401 > 15_ANR_14_16_23_38 > 28.2489 > 7.4461e-05 > 1 > 15_ANR_14_16_23_38 > 15_ANR_14_16_23_38 > ZINC01131401-806 $$$$ ZINC01131650 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.9881 -0.0166 -3.4996 C 0 0 0 0 0 0 -1.8605 -0.5297 -2.3662 C 0 0 0 0 0 0 -3.0007 -1.3029 -2.6718 C 0 0 0 0 0 0 -3.8336 -1.7811 -1.6436 C 0 0 0 0 0 0 -3.5285 -1.4906 -0.3018 C 0 0 0 0 0 0 -2.3926 -0.7215 0.0122 C 0 0 0 0 0 0 -1.5546 -0.2277 -1.0160 C 0 0 0 0 0 0 -0.3809 0.5243 -0.7450 N 0 0 0 0 0 0 -0.1151 1.3351 0.2938 C 0 0 0 0 0 0 -0.8943 1.5655 1.2156 O 0 0 0 0 0 0 1.2016 1.9479 0.1647 C 0 0 0 0 0 0 2.3441 1.2176 0.3073 C 0 0 0 0 0 0 3.5906 1.8364 0.2453 N 0 0 0 0 0 0 3.7236 3.2131 0.1396 C 0 0 0 0 0 0 4.8409 3.9165 0.1579 N 0 0 0 0 0 0 4.3116 5.1746 0.0301 C 0 0 0 0 0 0 2.9820 5.2468 -0.0664 N 0 0 0 0 0 0 2.6209 3.9447 0.0024 N 0 0 0 0 0 0 1.2460 3.4666 -0.0608 C 0 0 1 0 0 0 0.7102 3.9322 0.7675 H 0 0 0 0 0 0 0.6078 3.8743 -1.3885 C 0 0 0 0 0 0 1.1276 3.3781 -2.6066 C 0 0 0 0 0 0 0.5344 3.7360 -3.8326 C 0 0 0 0 0 0 -0.5838 4.5912 -3.8486 C 0 0 0 0 0 0 -1.1031 5.0908 -2.6386 C 0 0 0 0 0 0 -0.5104 4.7371 -1.4117 C 0 0 0 0 0 0 -1.0286 5.2246 -0.2603 F 0 0 0 0 0 0 2.4109 -0.2791 0.5819 C 0 0 0 0 0 0 0.0164 -0.4339 -3.4297 H 0 0 0 0 0 0 -1.3978 -0.2907 -4.4721 H 0 0 0 0 0 0 -0.9207 1.0714 -3.4632 H 0 0 0 0 0 0 -3.2468 -1.5323 -3.6984 H 0 0 0 0 0 0 -4.7066 -2.3708 -1.8836 H 0 0 0 0 0 0 -4.1641 -1.8582 0.4905 H 0 0 0 0 0 0 -2.1763 -0.5242 1.0520 H 0 0 0 0 0 0 0.3160 0.5200 -1.4702 H 0 0 0 0 0 0 4.4428 1.3134 0.3844 H 0 0 0 0 0 0 4.9258 6.0633 0.0062 H 0 0 0 0 0 0 1.9903 2.7274 -2.6020 H 0 0 0 0 0 0 0.9391 3.3593 -4.7614 H 0 0 0 0 0 0 -1.0414 4.8695 -4.7868 H 0 0 0 0 0 0 -1.9593 5.7491 -2.6445 H 0 0 0 0 0 0 2.0185 -0.8487 -0.2612 H 0 0 0 0 0 0 3.4322 -0.6175 0.7613 H 0 0 0 0 0 0 1.8235 -0.5324 1.4662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01131650 > 19_R_18_21_11_20 > 24.054 > 6.78227e-05 > 1 > 19_R_18_21_11_20 > 19_R_18_21_11_20 > ZINC01131650-807 $$$$ ZINC01131652 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.8347 3.1723 2.5434 C 0 0 0 0 0 0 1.3738 4.0494 1.3914 C 0 0 0 0 0 0 1.6123 5.4391 1.4470 C 0 0 0 0 0 0 1.2074 6.2742 0.3894 C 0 0 0 0 0 0 0.5581 5.7234 -0.7299 C 0 0 0 0 0 0 0.3149 4.3388 -0.7930 C 0 0 0 0 0 0 0.7275 3.4896 0.2615 C 0 0 0 0 0 0 0.4745 2.0924 0.2559 N 0 0 0 0 0 0 0.3525 1.2575 -0.7907 C 0 0 0 0 0 0 0.4529 1.5957 -1.9678 O 0 0 0 0 0 0 0.1332 -0.1153 -0.3510 C 0 0 0 0 0 0 -1.0409 -0.4993 0.2260 C 0 0 0 0 0 0 -1.2531 -1.8303 0.5781 N 0 0 0 0 0 0 -0.3383 -2.8268 0.2710 C 0 0 0 0 0 0 -0.4656 -4.1252 0.4747 N 0 0 0 0 0 0 0.7322 -4.5478 -0.0411 C 0 0 0 0 0 0 1.5369 -3.5950 -0.5175 N 0 0 0 0 0 0 0.8127 -2.4739 -0.2951 N 0 0 0 0 0 0 1.2522 -1.1277 -0.6379 C 0 0 2 0 0 0 1.4299 -1.1168 -1.7142 H 0 0 0 0 0 0 2.5438 -0.7904 0.1066 C 0 0 0 0 0 0 2.5523 -0.7309 1.5197 C 0 0 0 0 0 0 3.7345 -0.4043 2.2117 C 0 0 0 0 0 0 4.9157 -0.1332 1.4951 C 0 0 0 0 0 0 4.9132 -0.1946 0.0881 C 0 0 0 0 0 0 3.7337 -0.5237 -0.6062 C 0 0 0 0 0 0 3.7524 -0.5720 -1.9587 F 0 0 0 0 0 0 -2.2291 0.4109 0.5084 C 0 0 0 0 0 0 2.5166 2.4010 2.1830 H 0 0 0 0 0 0 2.3625 3.7539 3.2995 H 0 0 0 0 0 0 0.9828 2.6919 3.0246 H 0 0 0 0 0 0 2.1109 5.8747 2.3006 H 0 0 0 0 0 0 1.3948 7.3373 0.4363 H 0 0 0 0 0 0 0.2436 6.3617 -1.5427 H 0 0 0 0 0 0 -0.1964 3.9453 -1.6595 H 0 0 0 0 0 0 0.4707 1.6470 1.1577 H 0 0 0 0 0 0 -2.1308 -2.1342 0.9735 H 0 0 0 0 0 0 1.0193 -5.5893 -0.0646 H 0 0 0 0 0 0 1.6512 -0.9452 2.0761 H 0 0 0 0 0 0 3.7378 -0.3662 3.2918 H 0 0 0 0 0 0 5.8253 0.1165 2.0218 H 0 0 0 0 0 0 5.8167 0.0101 -0.4671 H 0 0 0 0 0 0 -2.5388 0.9288 -0.4009 H 0 0 0 0 0 0 -3.0922 -0.1448 0.8770 H 0 0 0 0 0 0 -1.9764 1.1618 1.2578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01131652 > 19_S_18_21_11_20 > 24.054 > 0.00010035 > 1 > 19_S_18_21_11_20 > 19_S_18_21_11_20 > ZINC01131652-808 $$$$ ZINC01133921 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.0575 5.0061 -2.5612 C 0 0 0 0 0 0 -1.0202 5.1993 -1.0410 C 0 0 0 0 0 0 -0.4543 4.0182 -0.3152 C 0 0 0 0 0 0 0.7872 3.8812 0.2734 C 0 0 0 0 0 0 0.9817 2.6093 0.8242 N 0 0 0 0 0 0 -0.0602 1.7981 0.6551 C 0 0 0 0 0 0 -1.4049 2.5593 -0.1678 S 0 0 0 0 0 0 -0.1494 0.4945 1.1095 N 0 0 0 0 0 0 1.1687 -0.6005 1.0108 S 0 0 0 0 0 0 0.6153 -1.8749 1.4887 O 0 0 0 0 0 0 1.6964 -0.4736 -0.3549 O 0 0 0 0 0 0 2.3936 0.0348 2.2283 C 0 0 0 0 0 0 3.5551 -0.9307 2.3816 C 0 0 0 0 0 0 3.5497 -1.8939 3.4133 C 0 0 0 0 0 0 4.6333 -2.7818 3.5567 C 0 0 0 0 0 0 5.7259 -2.7108 2.6713 C 0 0 0 0 0 0 5.7332 -1.7526 1.6396 C 0 0 0 0 0 0 4.6508 -0.8638 1.4947 C 0 0 0 0 0 0 1.8752 4.8538 0.3832 C 0 0 0 0 0 0 3.1751 4.5067 -0.0430 C 0 0 0 0 0 0 4.2306 5.4342 0.0598 C 0 0 0 0 0 0 3.9921 6.7150 0.5943 C 0 0 0 0 0 0 2.6991 7.0658 1.0284 C 0 0 0 0 0 0 1.6449 6.1367 0.9245 C 0 0 0 0 0 0 -0.0560 4.8397 -2.9597 H 0 0 0 0 0 0 -1.6741 4.1508 -2.8388 H 0 0 0 0 0 0 -1.4695 5.8860 -3.0558 H 0 0 0 0 0 0 -2.0294 5.3957 -0.6772 H 0 0 0 0 0 0 -0.4452 6.0967 -0.8176 H 0 0 0 0 0 0 -1.0209 0.0368 0.9006 H 0 0 0 0 0 0 2.7494 1.0031 1.8828 H 0 0 0 0 0 0 1.8805 0.1805 3.1756 H 0 0 0 0 0 0 2.7132 -1.9666 4.0936 H 0 0 0 0 0 0 4.6236 -3.5216 4.3438 H 0 0 0 0 0 0 6.5549 -3.3949 2.7796 H 0 0 0 0 0 0 6.5675 -1.7020 0.9552 H 0 0 0 0 0 0 4.6630 -0.1393 0.6924 H 0 0 0 0 0 0 3.3595 3.5236 -0.4524 H 0 0 0 0 0 0 5.2225 5.1615 -0.2706 H 0 0 0 0 0 0 4.8016 7.4264 0.6745 H 0 0 0 0 0 0 2.5168 8.0461 1.4445 H 0 0 0 0 0 0 0.6577 6.4065 1.2700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01133921 > -26.5083 > 0.000113197 > 1 > ZINC01133921-809 $$$$ ZINC01134162 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.8807 -1.2492 1.1081 C 0 0 0 0 0 0 0.3331 -0.3616 0.8886 C 0 0 0 0 0 0 0.3091 0.9699 1.3570 C 0 0 0 0 0 0 1.4125 1.8190 1.1472 C 0 0 0 0 0 0 2.5470 1.3445 0.4632 C 0 0 0 0 0 0 2.5794 0.0171 -0.0045 C 0 0 0 0 0 0 1.4824 -0.8426 0.2114 C 0 0 0 0 0 0 1.5647 -2.2151 -0.2753 C 0 0 0 0 0 0 1.4107 -2.5302 -1.5648 N 0 0 0 0 0 0 1.5479 -3.8974 -1.6385 N 0 0 0 0 0 0 1.7811 -4.2985 -0.3887 C 0 0 0 0 0 0 1.8074 -3.2912 0.5028 N 0 0 0 0 0 0 2.0424 -3.3596 1.9355 C 0 0 0 0 0 0 2.0365 -5.9733 0.1009 S 0 0 0 0 0 0 1.8610 -6.7841 -1.5279 C 0 0 0 0 0 0 2.0218 -8.3050 -1.5115 C 0 0 0 0 0 0 1.8723 -8.9279 -2.5589 O 0 0 0 0 0 0 2.3219 -8.8666 -0.3292 N 0 0 0 0 0 0 2.5343 -10.2252 0.0255 C 0 0 0 0 0 0 2.4934 -11.3145 -0.8795 C 0 0 0 0 0 0 2.7210 -12.6264 -0.4182 C 0 0 0 0 0 0 2.9909 -12.8623 0.9435 C 0 0 0 0 0 0 3.0335 -11.7825 1.8459 C 0 0 0 0 0 0 2.8064 -10.4716 1.3868 C 0 0 0 0 0 0 2.8492 -9.4352 2.2595 F 0 0 0 0 0 0 -1.1854 -1.7214 0.1731 H 0 0 0 0 0 0 -0.6583 -2.0309 1.8343 H 0 0 0 0 0 0 -1.7302 -0.6757 1.4798 H 0 0 0 0 0 0 -0.5595 1.3513 1.8746 H 0 0 0 0 0 0 1.3848 2.8385 1.5046 H 0 0 0 0 0 0 3.3903 1.9986 0.2941 H 0 0 0 0 0 0 3.4484 -0.3466 -0.5343 H 0 0 0 0 0 0 1.2344 -3.9150 2.4119 H 0 0 0 0 0 0 2.9868 -3.8692 2.1280 H 0 0 0 0 0 0 2.0901 -2.3608 2.3694 H 0 0 0 0 0 0 0.8786 -6.5511 -1.9403 H 0 0 0 0 0 0 2.6008 -6.3726 -2.2156 H 0 0 0 0 0 0 2.4019 -8.2119 0.4381 H 0 0 0 0 0 0 2.2911 -11.1742 -1.9302 H 0 0 0 0 0 0 2.6880 -13.4524 -1.1145 H 0 0 0 0 0 0 3.1652 -13.8692 1.2948 H 0 0 0 0 0 0 3.2403 -11.9547 2.8916 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 M END > ZINC01134162 > -2.35253 > 0.000111695 > 1 > ZINC01134162-810 $$$$ ZINC01136458 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.7368 -15.1791 0.3999 C 0 0 0 0 0 0 2.5579 -13.6818 0.5461 C 0 0 0 0 0 0 3.6268 -12.8852 1.0099 C 0 0 0 0 0 0 3.4594 -11.4933 1.1534 C 0 0 0 0 0 0 2.2186 -10.9049 0.8403 C 0 0 0 0 0 0 1.1492 -11.6927 0.3717 C 0 0 0 0 0 0 1.3189 -13.0844 0.2290 C 0 0 0 0 0 0 2.0240 -9.1303 0.9646 S 0 0 0 0 0 0 2.9975 -8.6351 1.9495 O 0 0 0 0 0 0 0.5914 -8.8408 1.1352 O 0 0 0 0 0 0 2.5311 -8.5269 -0.6977 C 0 0 0 0 0 0 2.5613 -7.0085 -0.7544 C 0 0 0 0 0 0 3.7906 -6.3242 -0.8612 C 0 0 0 0 0 0 3.8141 -4.9174 -0.9196 C 0 0 0 0 0 0 2.6142 -4.1772 -0.8579 C 0 0 0 0 0 0 1.3828 -4.8675 -0.7723 C 0 0 0 0 0 0 1.3577 -6.2741 -0.7192 C 0 0 0 0 0 0 2.6588 -2.6780 -0.9145 C 0 0 0 0 0 0 3.5091 -2.1022 -1.5908 O 0 0 0 0 0 0 1.7694 -2.0703 -0.1114 N 0 0 0 0 0 0 1.5176 -0.6844 0.0747 C 0 0 0 0 0 0 0.7868 -0.3076 1.2226 C 0 0 0 0 0 0 0.4848 1.0468 1.4644 C 0 0 0 0 0 0 0.9044 2.0359 0.5568 C 0 0 0 0 0 0 1.6235 1.6702 -0.5950 C 0 0 0 0 0 0 1.9274 0.3167 -0.8403 C 0 0 0 0 0 0 0.6122 3.3363 0.7899 F 0 0 0 0 0 0 2.4673 -15.6826 1.3287 H 0 0 0 0 0 0 2.1064 -15.5722 -0.3985 H 0 0 0 0 0 0 3.7717 -15.4279 0.1629 H 0 0 0 0 0 0 4.5762 -13.3372 1.2608 H 0 0 0 0 0 0 4.2712 -10.8754 1.5106 H 0 0 0 0 0 0 0.2033 -11.2269 0.1342 H 0 0 0 0 0 0 0.4943 -13.6898 -0.1204 H 0 0 0 0 0 0 1.8275 -8.9256 -1.4254 H 0 0 0 0 0 0 3.5133 -8.9444 -0.9083 H 0 0 0 0 0 0 4.7250 -6.8659 -0.8933 H 0 0 0 0 0 0 4.7600 -4.3995 -1.0017 H 0 0 0 0 0 0 0.4468 -4.3281 -0.7542 H 0 0 0 0 0 0 0.4078 -6.7854 -0.6403 H 0 0 0 0 0 0 1.2454 -2.7048 0.4694 H 0 0 0 0 0 0 0.4562 -1.0511 1.9333 H 0 0 0 0 0 0 -0.0691 1.3326 2.3462 H 0 0 0 0 0 0 1.9403 2.4312 -1.2925 H 0 0 0 0 0 0 2.4713 0.0723 -1.7406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01136458 > 10.7379 > 7.04094e-05 > 1 > ZINC01136458-811 $$$$ ZINC01136855 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 9.2573 7.1590 6.1007 C 0 0 0 0 0 0 7.8870 7.0357 6.3964 C 0 0 0 0 0 0 6.9843 6.6035 5.4054 C 0 0 0 0 0 0 7.4480 6.2827 4.1059 C 0 0 0 0 0 0 8.8232 6.4207 3.8169 C 0 0 0 0 0 0 9.7244 6.8529 4.8092 C 0 0 0 0 0 0 6.6010 5.8580 3.0453 N 0 0 0 0 0 0 5.3515 5.3643 3.0943 C 0 0 0 0 0 0 4.7150 5.1715 4.1274 O 0 0 0 0 0 0 4.7147 5.0071 1.7432 C 0 0 0 0 0 0 3.4772 5.8808 1.4718 C 0 0 0 0 0 0 2.7861 5.4803 0.1567 C 0 0 0 0 0 0 2.4306 4.0504 0.1531 N 0 0 0 0 0 0 3.5839 3.1600 0.3873 C 0 0 0 0 0 0 4.3100 3.5218 1.6969 C 0 0 0 0 0 0 1.1366 3.6483 0.0444 C 0 0 0 0 0 0 0.1864 4.4279 0.1028 O 0 0 0 0 0 0 0.8445 2.1894 -0.1818 C 0 0 0 0 0 0 1.4218 1.4894 -1.2673 C 0 0 0 0 0 0 1.1111 0.1319 -1.4840 C 0 0 0 0 0 0 0.2090 -0.5302 -0.6300 C 0 0 0 0 0 0 -0.3890 0.1667 0.4367 C 0 0 0 0 0 0 -0.0788 1.5241 0.6545 C 0 0 0 0 0 0 -0.2075 -2.3626 -0.9239 Br 0 0 0 0 0 0 9.9474 7.4905 6.8634 H 0 0 0 0 0 0 7.5231 7.2745 7.3852 H 0 0 0 0 0 0 5.9390 6.5335 5.6665 H 0 0 0 0 0 0 9.2036 6.1905 2.8326 H 0 0 0 0 0 0 10.7757 6.9497 4.5797 H 0 0 0 0 0 0 7.0094 5.8966 2.1266 H 0 0 0 0 0 0 5.4416 5.1874 0.9500 H 0 0 0 0 0 0 3.7612 6.9334 1.4340 H 0 0 0 0 0 0 2.7652 5.7885 2.2948 H 0 0 0 0 0 0 3.4526 5.6689 -0.6855 H 0 0 0 0 0 0 1.9232 6.1290 -0.0057 H 0 0 0 0 0 0 3.3127 2.1070 0.4483 H 0 0 0 0 0 0 4.2670 3.2482 -0.4582 H 0 0 0 0 0 0 5.1913 2.8902 1.8175 H 0 0 0 0 0 0 3.6564 3.2899 2.5407 H 0 0 0 0 0 0 2.1026 1.9937 -1.9379 H 0 0 0 0 0 0 1.5572 -0.4037 -2.3092 H 0 0 0 0 0 0 -1.0904 -0.3402 1.0832 H 0 0 0 0 0 0 -0.5513 2.0599 1.4664 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC01136855 > 36.0607 > 7.49261e-05 > 1 > ZINC01136855-812 $$$$ ZINC01139157 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 8.8108 9.8281 5.1976 C 0 0 0 0 0 0 7.6198 9.0551 5.2064 O 0 0 0 0 0 0 7.3151 8.3176 4.0836 C 0 0 0 0 0 0 6.1303 7.5584 4.1207 C 0 0 0 0 0 0 5.7401 6.7741 3.0181 C 0 0 0 0 0 0 6.5303 6.7314 1.8477 C 0 0 0 0 0 0 7.7188 7.4937 1.8095 C 0 0 0 0 0 0 8.1105 8.2784 2.9126 C 0 0 0 0 0 0 6.1254 5.9182 0.6895 C 0 0 0 0 0 0 6.6626 5.9155 -0.5786 C 0 0 0 0 0 0 5.8788 4.7864 -1.6508 S 0 0 0 0 0 0 4.8205 4.3393 -0.3203 C 0 0 0 0 0 0 5.0676 5.0034 0.8077 N 0 0 0 0 0 0 3.7805 3.3903 -0.3258 N 0 0 0 0 0 0 3.3669 2.6082 -1.3332 C 0 0 0 0 0 0 3.8590 2.6117 -2.4606 O 0 0 0 0 0 0 2.1912 1.6738 -1.0123 C 0 0 1 0 0 0 1.3031 2.0814 -1.4979 H 0 0 0 0 0 0 2.4402 0.2357 -1.5102 C 0 0 0 0 0 0 1.2922 -0.5676 -1.2519 O 0 0 0 0 0 0 0.7683 -0.4263 0.0121 C 0 0 0 0 0 0 -0.1384 -1.3946 0.4842 C 0 0 0 0 0 0 -0.6809 -1.2878 1.7796 C 0 0 0 0 0 0 -0.3184 -0.2080 2.6078 C 0 0 0 0 0 0 0.5791 0.7701 2.1370 C 0 0 0 0 0 0 1.1157 0.6747 0.8384 C 0 0 0 0 0 0 1.9777 1.6541 0.4024 O 0 0 0 0 0 0 8.7899 10.5835 4.4109 H 0 0 0 0 0 0 8.9090 10.3479 6.1505 H 0 0 0 0 0 0 9.6933 9.1991 5.0729 H 0 0 0 0 0 0 5.5135 7.5788 5.0071 H 0 0 0 0 0 0 4.8243 6.2046 3.0776 H 0 0 0 0 0 0 8.3478 7.4801 0.9332 H 0 0 0 0 0 0 9.0279 8.8409 2.8347 H 0 0 0 0 0 0 7.4749 6.5154 -0.9557 H 0 0 0 0 0 0 3.2871 3.2651 0.5452 H 0 0 0 0 0 0 3.3120 -0.2019 -1.0210 H 0 0 0 0 0 0 2.6333 0.2224 -2.5835 H 0 0 0 0 0 0 -0.4102 -2.2262 -0.1491 H 0 0 0 0 0 0 -1.3721 -2.0370 2.1380 H 0 0 0 0 0 0 -0.7313 -0.1274 3.6030 H 0 0 0 0 0 0 0.8505 1.6011 2.7712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC01139157 > 17_R_27_15_19_18 > -1.34925 > 0.000132894 > 1 > 17_R_27_15_19_18 > 17_R_27_15_19_18 > ZINC01139157-813 $$$$ ZINC01139158 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -5.1639 3.4005 2.2423 C 0 0 0 0 0 0 -3.8008 3.7938 2.3005 O 0 0 0 0 0 0 -2.9142 3.1966 1.4318 C 0 0 0 0 0 0 -1.5690 3.6031 1.5133 C 0 0 0 0 0 0 -0.5933 3.0459 0.6643 C 0 0 0 0 0 0 -0.9431 2.0645 -0.2899 C 0 0 0 0 0 0 -2.2929 1.6569 -0.3727 C 0 0 0 0 0 0 -3.2700 2.2134 0.4768 C 0 0 0 0 0 0 0.0706 1.4820 -1.1841 C 0 0 0 0 0 0 -0.1258 0.6757 -2.2832 C 0 0 0 0 0 0 1.3619 0.2031 -3.0591 S 0 0 0 0 0 0 2.2286 1.1329 -1.8448 C 0 0 0 0 0 0 1.4336 1.7288 -0.9576 N 0 0 0 0 0 0 3.6204 1.3054 -1.7204 N 0 0 0 0 0 0 4.5980 0.7976 -2.4847 C 0 0 0 0 0 0 4.4093 0.0739 -3.4614 O 0 0 0 0 0 0 6.0284 1.1842 -2.0814 C 0 0 2 0 0 0 6.3904 1.9144 -2.8069 H 0 0 0 0 0 0 6.9736 -0.0341 -2.0562 C 0 0 0 0 0 0 8.2979 0.3918 -1.7481 O 0 0 0 0 0 0 8.3848 1.2714 -0.6942 C 0 0 0 0 0 0 9.6398 1.4927 -0.0953 C 0 0 0 0 0 0 9.7604 2.3752 0.9958 C 0 0 0 0 0 0 8.6230 3.0420 1.4908 C 0 0 0 0 0 0 7.3669 2.8338 0.8886 C 0 0 0 0 0 0 7.2424 1.9615 -0.2100 C 0 0 0 0 0 0 6.0048 1.7912 -0.7858 O 0 0 0 0 0 0 -5.5998 3.6167 1.2659 H 0 0 0 0 0 0 -5.2825 2.3393 2.4653 H 0 0 0 0 0 0 -5.7313 3.9587 2.9869 H 0 0 0 0 0 0 -1.2830 4.3524 2.2368 H 0 0 0 0 0 0 0.4299 3.3808 0.7507 H 0 0 0 0 0 0 -2.5934 0.9062 -1.0869 H 0 0 0 0 0 0 -4.2868 1.8672 0.3757 H 0 0 0 0 0 0 -1.0608 0.3297 -2.6929 H 0 0 0 0 0 0 3.9316 1.8718 -0.9458 H 0 0 0 0 0 0 6.6440 -0.7695 -1.3206 H 0 0 0 0 0 0 6.9913 -0.5342 -3.0253 H 0 0 0 0 0 0 10.5102 0.9753 -0.4711 H 0 0 0 0 0 0 10.7253 2.5366 1.4545 H 0 0 0 0 0 0 8.7141 3.7162 2.3303 H 0 0 0 0 0 0 6.4971 3.3514 1.2654 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC01139158 > 17_S_27_15_19_18 > -1.34925 > 0.00010268 > 1 > 17_S_27_15_19_18 > 17_S_27_15_19_18 > ZINC01139158-814 $$$$ ZINC01140261 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.9208 3.8293 -0.9208 C 0 0 0 0 0 0 1.3889 3.1140 0.3300 C 0 0 0 0 0 0 0.2864 3.9050 1.0494 C 0 0 0 0 0 0 0.9688 1.7076 0.0357 C 0 0 0 0 0 0 -0.0415 1.4113 -0.7910 N 0 0 0 0 0 0 -0.2471 0.0442 -0.9074 N 0 0 0 0 0 0 0.6149 -0.6559 -0.1617 C 0 0 0 0 0 0 1.7655 0.3090 0.7483 S 0 0 0 0 0 0 0.6384 -2.0672 -0.0919 N 0 0 0 0 0 0 -0.1753 -2.9631 -0.6675 C 0 0 0 0 0 0 -1.1472 -2.7066 -1.3731 O 0 0 0 0 0 0 0.2051 -4.3783 -0.3429 C 0 0 0 0 0 0 1.5510 -4.7674 -0.5158 C 0 0 0 0 0 0 1.9351 -6.0886 -0.2342 C 0 0 0 0 0 0 1.0526 -6.9981 0.2154 N 0 0 0 0 0 0 -0.2374 -6.6559 0.3891 C 0 0 0 0 0 0 -0.7246 -5.3476 0.1243 C 0 0 0 0 0 0 -2.0972 -5.0611 0.3457 C 0 0 0 0 0 0 -2.9726 -6.0562 0.8176 C 0 0 0 0 0 0 -2.4897 -7.3489 1.0771 C 0 0 0 0 0 0 -1.1303 -7.6362 0.8628 C 0 0 0 0 0 0 3.3267 -6.5604 -0.4099 C 0 0 0 0 0 0 4.4233 -5.6924 -0.1954 C 0 0 0 0 0 0 5.7490 -6.1356 -0.3745 C 0 0 0 0 0 0 5.9999 -7.4609 -0.7742 C 0 0 0 0 0 0 4.9230 -8.3395 -0.9911 C 0 0 0 0 0 0 3.6003 -7.8897 -0.8095 C 0 0 0 0 0 0 1.1442 3.9186 -1.6817 H 0 0 0 0 0 0 2.2724 4.8336 -0.6842 H 0 0 0 0 0 0 2.7533 3.2808 -1.3624 H 0 0 0 0 0 0 2.2253 3.0458 1.0266 H 0 0 0 0 0 0 -0.0137 3.4090 1.9729 H 0 0 0 0 0 0 0.6217 4.9101 1.3056 H 0 0 0 0 0 0 -0.6015 3.9995 0.4227 H 0 0 0 0 0 0 1.3577 -2.4725 0.4816 H 0 0 0 0 0 0 2.2772 -4.0775 -0.9205 H 0 0 0 0 0 0 -2.5101 -4.0819 0.1520 H 0 0 0 0 0 0 -4.0181 -5.8261 0.9753 H 0 0 0 0 0 0 -3.1584 -8.1176 1.4377 H 0 0 0 0 0 0 -0.7510 -8.6265 1.0608 H 0 0 0 0 0 0 4.2513 -4.6759 0.1230 H 0 0 0 0 0 0 6.5742 -5.4597 -0.2024 H 0 0 0 0 0 0 7.0153 -7.8042 -0.9117 H 0 0 0 0 0 0 5.1082 -9.3593 -1.2963 H 0 0 0 0 0 0 2.7795 -8.5721 -0.9795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01140261 > -45.65 > 7.55851e-05 > 1 > ZINC01140261-815 $$$$ ZINC01141428 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.1477 0.8711 -1.7325 C 0 0 0 0 0 0 -0.4417 2.1994 -1.3042 C 0 0 0 0 0 0 -1.8119 2.4645 -1.5082 C 0 0 0 0 0 0 -2.3600 3.7010 -1.1146 C 0 0 0 0 0 0 -1.5411 4.6779 -0.5165 C 0 0 0 0 0 0 -0.1702 4.4166 -0.3136 C 0 0 0 0 0 0 0.3791 3.1782 -0.7069 C 0 0 0 0 0 0 0.6502 5.3909 0.2894 N 0 0 0 0 0 0 0.7303 5.6878 1.5946 C 0 0 0 0 0 0 1.6126 6.6650 1.8205 N 0 0 0 0 0 0 2.1271 7.0081 0.5741 N 0 0 0 0 0 0 1.5185 6.2151 -0.3157 C 0 0 0 0 0 0 1.7921 6.2260 -2.0588 S 0 0 0 0 0 0 3.0415 7.5571 -2.1429 C 0 0 0 0 0 0 3.5460 7.8744 -3.5512 C 0 0 0 0 0 0 4.3527 8.7879 -3.7016 O 0 0 0 0 0 0 3.0530 7.1200 -4.5496 N 0 0 0 0 0 0 3.3104 7.1617 -5.9466 C 0 0 0 0 0 0 2.4330 6.4368 -6.7824 C 0 0 0 0 0 0 2.6268 6.4171 -8.1773 C 0 0 0 0 0 0 3.7040 7.1173 -8.7493 C 0 0 0 0 0 0 4.5892 7.8351 -7.9256 C 0 0 0 0 0 0 4.3984 7.8571 -6.5300 C 0 0 0 0 0 0 3.8895 7.0964 -10.0895 F 0 0 0 0 0 0 -0.0679 5.0013 2.6530 C 0 0 0 0 0 0 0.5019 0.9307 -2.7620 H 0 0 0 0 0 0 0.9882 0.5927 -1.0960 H 0 0 0 0 0 0 -0.5963 0.0761 -1.6713 H 0 0 0 0 0 0 -2.4481 1.7217 -1.9689 H 0 0 0 0 0 0 -3.4099 3.9006 -1.2740 H 0 0 0 0 0 0 -1.9658 5.6262 -0.2194 H 0 0 0 0 0 0 1.4307 2.9821 -0.5518 H 0 0 0 0 0 0 2.6222 8.4698 -1.7177 H 0 0 0 0 0 0 3.8995 7.2843 -1.5274 H 0 0 0 0 0 0 2.3645 6.4496 -4.2380 H 0 0 0 0 0 0 1.5994 5.8928 -6.3628 H 0 0 0 0 0 0 1.9511 5.8655 -8.8138 H 0 0 0 0 0 0 5.4181 8.3683 -8.3667 H 0 0 0 0 0 0 5.1056 8.4105 -5.9312 H 0 0 0 0 0 0 0.0840 3.9233 2.6001 H 0 0 0 0 0 0 0.2400 5.3476 3.6399 H 0 0 0 0 0 0 -1.1279 5.2180 2.5233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01141428 > 0.943023 > 7.37613e-05 > 1 > ZINC01141428-816 $$$$ ZINC01142317 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.8224 1.3814 0.2805 C 0 0 0 0 0 0 -2.5480 -0.0884 0.0783 C 0 0 0 0 0 0 -1.3146 -0.7786 0.4554 C 0 0 0 0 0 0 -0.0957 -0.3636 1.0588 C 0 0 0 0 0 0 0.8629 -1.2860 1.2772 N 0 0 0 0 0 0 0.6996 -2.5665 0.9485 C 0 0 0 0 0 0 -0.3845 -3.0859 0.3726 N 0 0 0 0 0 0 -1.3596 -2.1709 0.1413 C 0 0 0 0 0 0 -2.8685 -2.6149 -0.6188 S 0 0 0 0 0 0 -3.4450 -0.9759 -0.4933 C 0 0 0 0 0 0 -4.7760 -0.7243 -1.0592 C 0 0 0 0 0 0 -4.9260 0.1715 -1.8905 O 0 0 0 0 0 0 -5.9198 -1.5602 -0.5862 C 0 0 0 0 0 0 -7.0520 -1.7134 -1.4191 C 0 0 0 0 0 0 -8.1523 -2.4861 -0.9984 C 0 0 0 0 0 0 -8.1345 -3.1078 0.2642 C 0 0 0 0 0 0 -7.0188 -2.9521 1.1079 C 0 0 0 0 0 0 -5.9186 -2.1789 0.6878 C 0 0 0 0 0 0 1.8245 -3.4899 1.2486 C 0 0 0 0 0 0 2.9930 -3.0224 1.9017 C 0 0 0 0 0 0 4.0610 -3.8958 2.1878 C 0 0 0 0 0 0 3.9785 -5.2528 1.8254 C 0 0 0 0 0 0 2.8267 -5.7347 1.1769 C 0 0 0 0 0 0 1.7590 -4.8603 0.8913 C 0 0 0 0 0 0 0.0289 1.0140 1.3687 N 0 0 0 0 0 0 0.9972 1.6598 2.0391 C 0 0 0 0 0 0 1.9776 1.1355 2.5598 O 0 0 0 0 0 0 0.8172 3.1681 2.1600 C 0 0 0 0 0 0 -2.1759 1.9950 -0.3481 H 0 0 0 0 0 0 -3.8481 1.6577 0.0350 H 0 0 0 0 0 0 -2.6706 1.6769 1.3191 H 0 0 0 0 0 0 -7.0784 -1.2371 -2.3899 H 0 0 0 0 0 0 -9.0108 -2.6002 -1.6447 H 0 0 0 0 0 0 -8.9786 -3.7003 0.5869 H 0 0 0 0 0 0 -7.0084 -3.4244 2.0800 H 0 0 0 0 0 0 -5.0774 -2.0639 1.3565 H 0 0 0 0 0 0 3.0777 -1.9836 2.1905 H 0 0 0 0 0 0 4.9428 -3.5202 2.6863 H 0 0 0 0 0 0 4.7977 -5.9223 2.0448 H 0 0 0 0 0 0 2.7600 -6.7760 0.8971 H 0 0 0 0 0 0 0.8848 -5.2521 0.3923 H 0 0 0 0 0 0 -0.7298 1.5805 1.0318 H 0 0 0 0 0 0 -0.0972 3.4044 2.7039 H 0 0 0 0 0 0 1.6558 3.6061 2.7027 H 0 0 0 0 0 0 0.7748 3.6312 1.1743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01142317 > -3.33838 > 6.15239e-05 > 1 > ZINC01142317-817 $$$$ ZINC01142505 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.2799 -3.9416 1.3777 C 0 0 0 0 0 0 5.3077 -3.5317 0.4355 N 0 0 0 0 0 0 6.4971 -4.1951 0.1430 C 0 0 0 0 0 0 7.0851 -5.3886 0.6051 C 0 0 0 0 0 0 8.3339 -5.7854 0.0853 C 0 0 0 0 0 0 8.9814 -4.9932 -0.8861 C 0 0 0 0 0 0 8.3861 -3.7991 -1.3460 C 0 0 0 0 0 0 7.1376 -3.3811 -0.8400 C 0 0 0 0 0 0 6.3776 -2.2694 -1.1435 N 0 0 0 0 0 0 5.3264 -2.4248 -0.3422 C 0 0 0 0 0 0 4.2202 -1.5427 -0.2882 N 0 0 0 0 0 0 4.1046 -0.2867 -0.7479 C 0 0 0 0 0 0 5.0248 0.4115 -1.1688 O 0 0 0 0 0 0 2.7341 0.3043 -0.5686 C 0 0 0 0 0 0 1.5692 -0.4851 -0.7228 C 0 0 0 0 0 0 0.2939 0.0890 -0.5549 C 0 0 0 0 0 0 0.1710 1.4561 -0.2443 C 0 0 0 0 0 0 1.3227 2.2577 -0.1114 C 0 0 0 0 0 0 2.5990 1.6798 -0.2785 C 0 0 0 0 0 0 1.1850 3.7352 0.2124 C 0 0 0 0 0 0 0.8698 3.9342 1.6158 N 0 0 0 0 0 0 1.5683 3.4845 2.7201 C 0 0 0 0 0 0 0.8757 3.9396 3.7997 C 0 0 0 0 0 0 -0.2296 4.6671 3.2890 C 0 0 0 0 0 0 -0.2227 4.6625 1.9624 N 0 0 0 0 0 0 1.2686 3.6807 5.4593 Cl 0 0 0 0 0 0 3.3589 -4.1744 0.8424 H 0 0 0 0 0 0 4.5982 -4.8279 1.9265 H 0 0 0 0 0 0 4.0925 -3.1411 2.0944 H 0 0 0 0 0 0 6.5888 -5.9932 1.3479 H 0 0 0 0 0 0 8.7997 -6.6993 0.4307 H 0 0 0 0 0 0 9.9398 -5.3020 -1.2815 H 0 0 0 0 0 0 8.8764 -3.1887 -2.0890 H 0 0 0 0 0 0 3.3985 -1.9006 0.1641 H 0 0 0 0 0 0 1.6384 -1.5304 -0.9868 H 0 0 0 0 0 0 -0.5935 -0.5164 -0.6728 H 0 0 0 0 0 0 -0.8096 1.8935 -0.1148 H 0 0 0 0 0 0 3.4872 2.2906 -0.1856 H 0 0 0 0 0 0 2.1082 4.2685 -0.0172 H 0 0 0 0 0 0 0.4005 4.1745 -0.4064 H 0 0 0 0 0 0 2.4674 2.8919 2.6405 H 0 0 0 0 0 0 -1.0142 5.1851 3.8212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 M END > ZINC01142505 > 18.8828 > 9.5214e-05 > 1 > ZINC01142505-818 $$$$ ZINC01142505 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 4.2718 -4.5914 1.0273 C 0 0 0 0 0 0 5.2468 -3.7604 0.3088 N 0 0 0 0 0 0 6.5185 -4.2817 0.0490 C 0 0 0 0 0 0 7.0982 -5.5113 0.3488 C 0 0 0 0 0 0 8.4324 -5.7073 -0.0714 C 0 0 0 0 0 0 9.1406 -4.6998 -0.7630 C 0 0 0 0 0 0 8.5448 -3.4533 -1.0638 C 0 0 0 0 0 0 7.2278 -3.2705 -0.6446 C 0 0 0 0 0 0 5.1646 -2.4990 -0.1918 C 0 0 0 0 0 0 4.0216 -1.6736 -0.1092 N 0 0 0 0 0 0 3.9081 -0.4340 -0.6065 C 0 0 0 0 0 0 4.8486 0.1594 -1.1395 O 0 0 0 0 0 0 2.5802 0.2309 -0.3930 C 0 0 0 0 0 0 1.3778 -0.5161 -0.4122 C 0 0 0 0 0 0 0.1400 0.1259 -0.2164 C 0 0 0 0 0 0 0.0920 1.5169 -0.0128 C 0 0 0 0 0 0 1.2797 2.2754 -0.0136 C 0 0 0 0 0 0 2.5199 1.6303 -0.2080 C 0 0 0 0 0 0 1.2125 3.7792 0.1940 C 0 0 0 0 0 0 0.9253 4.0968 1.5805 N 0 0 0 0 0 0 1.7895 4.0775 2.6577 C 0 0 0 0 0 0 1.0367 4.4307 3.7350 C 0 0 0 0 0 0 -0.2775 4.6560 3.2504 C 0 0 0 0 0 0 -0.3356 4.4472 1.9413 N 0 0 0 0 0 0 1.5798 4.5687 5.3661 Cl 0 0 0 0 0 0 4.0775 -5.5016 0.4576 H 0 0 0 0 0 0 4.6671 -4.8501 2.0110 H 0 0 0 0 0 0 3.3357 -4.0473 1.1549 H 0 0 0 0 0 0 6.5582 -6.2846 0.8785 H 0 0 0 0 0 0 8.9219 -6.6515 0.1422 H 0 0 0 0 0 0 10.1639 -4.8909 -1.0681 H 0 0 0 0 0 0 9.0977 -2.6892 -1.5943 H 0 0 0 0 0 0 3.2120 -2.0438 0.3639 H 0 0 0 0 0 0 1.3808 -1.5816 -0.5891 H 0 0 0 0 0 0 -0.7787 -0.4440 -0.2279 H 0 0 0 0 0 0 -0.8602 2.0074 0.1419 H 0 0 0 0 0 0 3.4321 2.2112 -0.2158 H 0 0 0 0 0 0 2.1527 4.2535 -0.0892 H 0 0 0 0 0 0 0.4370 4.2062 -0.4446 H 0 0 0 0 0 0 2.8326 3.8161 2.5678 H 0 0 0 0 0 0 -1.1664 4.9516 3.7891 H 0 0 0 0 0 0 6.3553 -2.1868 -0.7722 N 0 3 0 0 0 0 6.5113 -1.2817 -1.2084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 42 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC01142505 > 37.9748 > 8.91526e-05 > 1 > ZINC01142505-819 $$$$ ZINC01143107 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.5630 8.6990 -0.0841 C 0 0 0 0 0 0 -0.2408 7.2825 0.3716 C 0 0 0 0 0 0 0.1988 7.1009 1.5034 O 0 0 0 0 0 0 -0.4890 6.3084 -0.5206 N 0 0 0 0 0 0 -0.2834 4.9079 -0.3910 C 0 0 0 0 0 0 0.6556 4.3373 0.5016 C 0 0 0 0 0 0 0.8233 2.9401 0.5600 C 0 0 0 0 0 0 0.0599 2.0937 -0.2695 C 0 0 0 0 0 0 -0.8631 2.6613 -1.1731 C 0 0 0 0 0 0 -1.0298 4.0587 -1.2357 C 0 0 0 0 0 0 0.2383 0.6460 -0.1925 C 0 0 0 0 0 0 1.4462 0.0766 -0.2611 N 0 0 0 0 0 0 1.2341 -1.2788 -0.1740 N 0 0 0 0 0 0 -0.0851 -1.4249 -0.0485 C 0 0 0 0 0 0 -0.7567 -0.2570 -0.0425 N 0 0 0 0 0 0 -2.1878 -0.0395 0.0999 C 0 0 0 0 0 0 -0.9120 -2.9775 0.0949 S 0 0 0 0 0 0 0.5274 -4.0844 0.0706 C 0 0 0 0 0 0 0.0562 -5.5208 0.1946 C 0 0 0 0 0 0 -0.0986 -6.1088 1.4681 C 0 0 0 0 0 0 -0.5438 -7.4408 1.5823 C 0 0 0 0 0 0 -0.8384 -8.1876 0.4262 C 0 0 0 0 0 0 -0.6894 -7.6028 -0.8454 C 0 0 0 0 0 0 -0.2444 -6.2709 -0.9623 C 0 0 0 0 0 0 -1.2664 -9.4668 0.5371 F 0 0 0 0 0 0 -1.6284 8.8033 -0.2883 H 0 0 0 0 0 0 -0.2951 9.4162 0.6926 H 0 0 0 0 0 0 -0.0023 8.9503 -0.9843 H 0 0 0 0 0 0 -0.9234 6.6093 -1.3776 H 0 0 0 0 0 0 1.2663 4.9538 1.1450 H 0 0 0 0 0 0 1.5447 2.5149 1.2435 H 0 0 0 0 0 0 -1.4398 2.0238 -1.8271 H 0 0 0 0 0 0 -1.7417 4.4702 -1.9363 H 0 0 0 0 0 0 -2.6720 -0.1413 -0.8712 H 0 0 0 0 0 0 -2.6128 -0.7706 0.7881 H 0 0 0 0 0 0 -2.3846 0.9547 0.5012 H 0 0 0 0 0 0 1.0848 -3.9510 -0.8577 H 0 0 0 0 0 0 1.2006 -3.8382 0.8931 H 0 0 0 0 0 0 0.1191 -5.5393 2.3601 H 0 0 0 0 0 0 -0.6634 -7.8934 2.5554 H 0 0 0 0 0 0 -0.9203 -8.1794 -1.7288 H 0 0 0 0 0 0 -0.1388 -5.8264 -1.9414 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01143107 > 0.269846 > 9.78698e-05 > 1 > ZINC01143107-820 $$$$ ZINC01146509 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 7.8853 -0.7645 -0.0494 C 0 0 0 0 0 0 6.3657 -0.7280 -0.0590 C 0 0 0 0 0 0 5.7145 0.5267 0.0209 C 0 0 0 0 0 0 4.3122 0.5506 0.0117 C 0 0 0 0 0 0 3.5734 -0.6038 -0.0696 C 0 0 0 0 0 0 4.1843 -1.8652 -0.1501 C 0 0 0 0 0 0 5.6052 -1.9309 -0.1520 C 0 0 0 0 0 0 6.3209 -3.1599 -0.2133 N 0 0 0 0 0 0 5.9108 -4.3900 -0.5600 C 0 0 0 0 0 0 4.7691 -4.6886 -0.9051 O 0 0 0 0 0 0 6.9722 -5.4147 -0.5121 C 0 0 0 0 0 0 6.9294 -6.7535 -0.7904 C 0 0 0 0 0 0 8.2434 -7.2577 -0.5793 C 0 0 0 0 0 0 8.9975 -6.1886 -0.1866 C 0 0 0 0 0 0 8.2400 -5.0573 -0.1406 O 0 0 0 0 0 0 2.2708 -0.3391 -0.0549 N 0 0 0 0 0 0 2.2811 1.0352 0.0356 N 0 0 0 0 0 0 3.5276 1.6201 0.0807 N 0 0 0 0 0 0 1.0822 1.7999 0.0807 C 0 0 0 0 0 0 -0.1802 1.1667 0.0238 C 0 0 0 0 0 0 -1.3671 1.9239 0.0684 C 0 0 0 0 0 0 -1.3163 3.3362 0.1713 C 0 0 0 0 0 0 -0.0527 3.9661 0.2279 C 0 0 0 0 0 0 1.1315 3.2076 0.1830 C 0 0 0 0 0 0 0.0595 5.6851 0.3538 Cl 0 0 0 0 0 0 -2.4350 4.1415 0.2201 O 0 0 0 0 0 0 -3.7141 3.5282 0.1617 C 0 0 0 0 0 0 8.2499 -1.3098 0.8216 H 0 0 0 0 0 0 8.2626 -1.2493 -0.9505 H 0 0 0 0 0 0 8.3069 0.2406 -0.0130 H 0 0 0 0 0 0 6.2706 1.4500 0.0885 H 0 0 0 0 0 0 3.5593 -2.7433 -0.2004 H 0 0 0 0 0 0 7.3071 -3.1163 -0.0096 H 0 0 0 0 0 0 6.0485 -7.2935 -1.1078 H 0 0 0 0 0 0 8.5915 -8.2736 -0.6997 H 0 0 0 0 0 0 10.0363 -6.0641 0.0852 H 0 0 0 0 0 0 -0.2463 0.0909 -0.0551 H 0 0 0 0 0 0 -2.3055 1.3934 0.0217 H 0 0 0 0 0 0 2.0807 3.7203 0.2283 H 0 0 0 0 0 0 -3.8532 2.9828 -0.7726 H 0 0 0 0 0 0 -3.8719 2.8527 1.0035 H 0 0 0 0 0 0 -4.4836 4.2987 0.2101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 18 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 16 2 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 39 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC01146509 > 21.7422 > 6.09283e-05 > 1 > ZINC01146509-821 $$$$ ZINC01147069 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.1009 13.7841 -0.1746 C 0 0 0 0 0 0 3.6801 12.3599 -0.2740 C 0 0 0 0 0 0 4.3600 12.0376 1.0745 C 0 0 0 0 0 0 4.7623 12.2911 -1.3686 C 0 0 0 0 0 0 2.5739 11.3786 -0.5865 C 0 0 0 0 0 0 1.8482 11.4678 -1.7104 N 0 0 0 0 0 0 0.8848 10.4745 -1.8106 N 0 0 0 0 0 0 0.9071 9.6517 -0.7575 C 0 0 0 0 0 0 2.1094 10.0330 0.4605 S 0 0 0 0 0 0 0.0329 8.5567 -0.5835 N 0 0 0 0 0 0 -0.8543 8.0166 -1.4314 C 0 0 0 0 0 0 -1.1141 8.4548 -2.5506 O 0 0 0 0 0 0 -1.6342 6.8455 -0.8820 C 0 0 0 0 0 0 -2.9412 6.6178 -1.3722 C 0 0 0 0 0 0 -3.7119 5.5335 -0.9116 C 0 0 0 0 0 0 -3.1792 4.6505 0.0435 C 0 0 0 0 0 0 -1.8767 4.8536 0.5335 C 0 0 0 0 0 0 -1.1007 5.9433 0.0827 C 0 0 0 0 0 0 0.1705 6.0894 0.5839 O 0 0 0 0 0 0 0.3383 6.4773 1.8932 C 0 0 0 0 0 0 1.5164 6.0795 2.5553 C 0 0 0 0 0 0 1.7601 6.4810 3.8831 C 0 0 0 0 0 0 0.8253 7.2897 4.5569 C 0 0 0 0 0 0 -0.3525 7.6964 3.9014 C 0 0 0 0 0 0 -0.5959 7.2949 2.5736 C 0 0 0 0 0 0 2.3352 13.8479 0.5993 H 0 0 0 0 0 0 3.8728 14.5175 0.0593 H 0 0 0 0 0 0 2.6374 14.0886 -1.1142 H 0 0 0 0 0 0 4.8076 11.0429 1.0719 H 0 0 0 0 0 0 5.1578 12.7473 1.2960 H 0 0 0 0 0 0 3.6521 12.0823 1.9031 H 0 0 0 0 0 0 4.3521 12.5477 -2.3465 H 0 0 0 0 0 0 5.5820 12.9815 -1.1689 H 0 0 0 0 0 0 5.1833 11.2882 -1.4478 H 0 0 0 0 0 0 0.1386 8.0502 0.2810 H 0 0 0 0 0 0 -3.3583 7.2840 -2.1155 H 0 0 0 0 0 0 -4.7091 5.3773 -1.2984 H 0 0 0 0 0 0 -3.7658 3.8138 0.3945 H 0 0 0 0 0 0 -1.4664 4.1682 1.2610 H 0 0 0 0 0 0 2.2384 5.4628 2.0396 H 0 0 0 0 0 0 2.6650 6.1682 4.3841 H 0 0 0 0 0 0 1.0110 7.5970 5.5764 H 0 0 0 0 0 0 -1.0712 8.3161 4.4183 H 0 0 0 0 0 0 -1.5067 7.6188 2.0901 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01147069 > -3.31875 > 0.000127001 > 1 > ZINC01147069-822 $$$$ ZINC01148395 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.0279 1.7756 5.5782 C 0 0 0 0 0 0 -3.5727 1.7163 5.1619 C 0 0 0 0 0 0 -2.8931 0.4807 5.1390 C 0 0 0 0 0 0 -1.5423 0.4239 4.7453 C 0 0 0 0 0 0 -0.8676 1.6045 4.3713 C 0 0 0 0 0 0 -1.5455 2.8409 4.3924 C 0 0 0 0 0 0 -2.8964 2.8954 4.7860 C 0 0 0 0 0 0 0.4866 1.5487 3.9839 N 0 0 0 0 0 0 1.5533 1.4085 4.7845 C 0 0 0 0 0 0 2.6914 1.3924 4.0853 N 0 0 0 0 0 0 2.3199 1.5340 2.7520 N 0 0 0 0 0 0 0.9845 1.6244 2.7404 C 0 0 0 0 0 0 -0.0200 1.8126 1.3024 S 0 0 0 0 0 0 1.2943 1.8168 0.0338 C 0 0 0 0 0 0 0.7989 1.9658 -1.4054 C 0 0 0 0 0 0 1.6226 1.9960 -2.3156 O 0 0 0 0 0 0 -0.5298 2.0563 -1.5794 N 0 0 0 0 0 0 -1.3028 2.2023 -2.7618 C 0 0 0 0 0 0 -0.7732 2.2442 -4.0752 C 0 0 0 0 0 0 -1.6341 2.3910 -5.1811 C 0 0 0 0 0 0 -3.0249 2.4959 -4.9878 C 0 0 0 0 0 0 -3.5555 2.4533 -3.6844 C 0 0 0 0 0 0 -2.6970 2.3069 -2.5788 C 0 0 0 0 0 0 -3.2134 2.2659 -1.3263 F 0 0 0 0 0 0 1.4673 1.2918 6.2704 C 0 0 0 0 0 0 -5.2639 0.9830 6.2889 H 0 0 0 0 0 0 -5.2596 2.7303 6.0515 H 0 0 0 0 0 0 -5.6731 1.6589 4.7070 H 0 0 0 0 0 0 -3.4056 -0.4286 5.4190 H 0 0 0 0 0 0 -1.0291 -0.5268 4.7261 H 0 0 0 0 0 0 -1.0343 3.7481 4.1037 H 0 0 0 0 0 0 -3.4110 3.8456 4.7945 H 0 0 0 0 0 0 1.8625 0.8885 0.1034 H 0 0 0 0 0 0 1.9891 2.6316 0.2405 H 0 0 0 0 0 0 -1.0678 2.0229 -0.7227 H 0 0 0 0 0 0 0.2863 2.1654 -4.2643 H 0 0 0 0 0 0 -1.2225 2.4224 -6.1799 H 0 0 0 0 0 0 -3.6832 2.6083 -5.8373 H 0 0 0 0 0 0 -4.6208 2.5325 -3.5272 H 0 0 0 0 0 0 0.9758 0.3590 6.5454 H 0 0 0 0 0 0 2.4665 1.3005 6.7065 H 0 0 0 0 0 0 0.9013 2.1272 6.6823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01148395 > -2.51571 > 0.000125106 > 1 > ZINC01148395-823 $$$$ ZINC01148991 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.5430 -2.8079 2.2082 C 0 0 0 0 0 0 5.2581 -1.6331 1.4865 C 0 0 0 0 0 0 4.1775 -0.8148 1.8701 C 0 0 0 0 0 0 3.3724 -1.1660 2.9769 C 0 0 0 0 0 0 3.6670 -2.3448 3.6994 C 0 0 0 0 0 0 4.7472 -3.1632 3.3141 C 0 0 0 0 0 0 2.2537 -0.2868 3.3782 C 0 0 0 0 0 0 1.8430 -0.1754 4.6666 C 0 0 0 0 0 0 0.6985 0.6633 5.0088 C 0 0 0 0 0 0 0.2764 0.8298 6.1495 O 0 0 0 0 0 0 0.1073 1.2644 3.9599 N 0 0 0 0 0 0 -0.6862 1.8514 4.1589 H 0 0 0 0 0 0 0.5276 1.1114 2.6422 C 0 0 0 0 0 0 1.5510 0.3709 2.3567 N 0 0 0 0 0 0 -0.5338 2.0503 1.5206 S 0 0 0 0 0 0 0.2527 1.6405 -0.0675 C 0 0 0 0 0 0 -0.4031 2.2943 -1.2916 C 0 0 0 0 0 0 -1.0557 3.3228 -1.1050 O 0 0 0 0 0 0 -0.2208 1.7371 -2.5254 N 0 0 0 0 0 0 0.9348 0.8555 -2.7812 C 0 0 0 0 0 0 1.7353 1.3555 -3.9880 C 0 0 0 0 0 0 0.8706 1.3980 -5.2473 C 0 0 0 0 0 0 -0.5376 1.9035 -4.9869 C 0 0 0 0 0 0 -1.0490 2.0558 -3.6665 C 0 0 0 0 0 0 -2.4002 2.4708 -3.5213 C 0 0 0 0 0 0 -3.1988 2.7647 -4.6417 C 0 0 0 0 0 0 -2.6701 2.6352 -5.9360 C 0 0 0 0 0 0 -1.3451 2.1997 -6.1051 C 0 0 0 0 0 0 6.3720 -3.4358 1.9145 H 0 0 0 0 0 0 5.8700 -1.3573 0.6401 H 0 0 0 0 0 0 3.9709 0.0887 1.3155 H 0 0 0 0 0 0 3.0622 -2.6397 4.5440 H 0 0 0 0 0 0 4.9644 -4.0654 3.8675 H 0 0 0 0 0 0 2.3577 -0.6903 5.4635 H 0 0 0 0 0 0 0.2253 0.5555 -0.1710 H 0 0 0 0 0 0 1.2970 1.9497 -0.0209 H 0 0 0 0 0 0 1.6344 0.7707 -1.9516 H 0 0 0 0 0 0 0.5632 -0.1528 -2.9700 H 0 0 0 0 0 0 2.0990 2.3613 -3.7717 H 0 0 0 0 0 0 2.6182 0.7384 -4.1584 H 0 0 0 0 0 0 1.3501 2.0131 -6.0100 H 0 0 0 0 0 0 0.7854 0.3932 -5.6631 H 0 0 0 0 0 0 -2.8562 2.5695 -2.5473 H 0 0 0 0 0 0 -4.2203 3.0883 -4.5044 H 0 0 0 0 0 0 -3.2825 2.8603 -6.7971 H 0 0 0 0 0 0 -0.9499 2.0867 -7.1043 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 34 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01148991 > -0.145112 > 0.000108226 > 1 > ZINC01148991-824 $$$$ ZINC01152153 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.8969 1.0353 0.2062 C 0 0 0 0 0 0 -2.5193 -0.4447 0.2799 C 0 0 0 0 0 0 -1.1569 -0.8491 0.1706 C 0 0 0 0 0 0 -0.8216 -2.2135 0.3011 C 0 0 0 0 0 0 -1.8185 -3.1814 0.5015 C 0 0 0 0 0 0 -3.1652 -2.7926 0.5741 C 0 0 0 0 0 0 -3.5280 -1.4287 0.4736 C 0 0 0 0 0 0 -4.8910 -1.0200 0.5004 N 0 0 0 0 0 0 -5.9386 -1.5890 1.1205 C 0 0 0 0 0 0 -5.9054 -2.6544 1.7320 O 0 0 0 0 0 0 -7.2355 -0.8511 0.9585 C 0 0 0 0 0 0 -7.2845 0.5616 0.9614 C 0 0 0 0 0 0 -8.5158 1.2327 0.8240 C 0 0 0 0 0 0 -9.7246 0.5041 0.6901 C 0 0 0 0 0 0 -9.6701 -0.9079 0.7055 C 0 0 0 0 0 0 -8.4394 -1.5761 0.8441 C 0 0 0 0 0 0 -11.1168 -1.8391 0.5539 Cl 0 0 0 0 0 0 -10.9634 1.0946 0.5491 O 0 0 0 0 0 0 -11.0431 2.5119 0.5481 C 0 0 0 0 0 0 -0.0586 0.0924 -0.0635 C 0 0 0 0 0 0 -0.0650 1.1816 -0.8499 N 0 0 0 0 0 0 1.2142 1.6792 -0.7221 C 0 0 0 0 0 0 1.9498 0.8496 0.1431 C 0 0 0 0 0 0 1.1313 -0.1782 0.5654 O 0 0 0 0 0 0 3.2860 1.1312 0.4444 C 0 0 0 0 0 0 3.8351 2.2756 -0.1608 C 0 0 0 0 0 0 3.0153 3.0472 -1.0148 C 0 0 0 0 0 0 1.7208 2.7676 -1.3008 N 0 0 0 0 0 0 -2.9479 1.3595 -0.8339 H 0 0 0 0 0 0 -3.8472 1.2627 0.6856 H 0 0 0 0 0 0 -2.1588 1.6528 0.7180 H 0 0 0 0 0 0 0.2109 -2.5254 0.2310 H 0 0 0 0 0 0 -1.5537 -4.2255 0.5863 H 0 0 0 0 0 0 -3.9098 -3.5652 0.6992 H 0 0 0 0 0 0 -5.0943 -0.1455 0.0471 H 0 0 0 0 0 0 -6.3841 1.1455 1.0853 H 0 0 0 0 0 0 -8.5078 2.3117 0.8310 H 0 0 0 0 0 0 -8.4217 -2.6569 0.8614 H 0 0 0 0 0 0 -10.6820 2.9326 1.4875 H 0 0 0 0 0 0 -10.4824 2.9426 -0.2825 H 0 0 0 0 0 0 -12.0845 2.8122 0.4324 H 0 0 0 0 0 0 3.8624 0.5024 1.1065 H 0 0 0 0 0 0 4.8607 2.5614 0.0207 H 0 0 0 0 0 0 3.4177 3.9301 -1.4891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 28 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 M END > ZINC01152153 > -12.0103 > 6.74365e-05 > 1 > ZINC01152153-825 $$$$ ZINC01152393 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 7.5931 9.1717 5.4009 C 0 0 0 0 0 0 7.2063 8.3286 4.2035 C 0 0 0 0 0 0 6.0167 7.5744 4.2226 C 0 0 0 0 0 0 5.6572 6.7927 3.1073 C 0 0 0 0 0 0 6.4781 6.7527 1.9567 C 0 0 0 0 0 0 7.6679 7.5157 1.9476 C 0 0 0 0 0 0 8.0306 8.2982 3.0615 C 0 0 0 0 0 0 6.1025 5.9417 0.7873 C 0 0 0 0 0 0 6.6703 5.9437 -0.4674 C 0 0 0 0 0 0 5.9154 4.8163 -1.5619 S 0 0 0 0 0 0 4.8260 4.3632 -0.2588 C 0 0 0 0 0 0 5.0437 5.0243 0.8768 N 0 0 0 0 0 0 3.7884 3.4120 -0.2924 N 0 0 0 0 0 0 3.4005 2.6325 -1.3119 C 0 0 0 0 0 0 3.9189 2.6409 -2.4275 O 0 0 0 0 0 0 2.2197 1.6944 -1.0221 C 0 0 1 0 0 0 1.3426 2.1015 -1.5277 H 0 0 0 0 0 0 2.4841 0.2584 -1.5182 C 0 0 0 0 0 0 1.3321 -0.5483 -1.2901 O 0 0 0 0 0 0 0.7776 -0.4121 -0.0387 C 0 0 0 0 0 0 -0.1380 -1.3840 0.4085 C 0 0 0 0 0 0 -0.7118 -1.2824 1.6908 C 0 0 0 0 0 0 -0.3718 -0.2043 2.5307 C 0 0 0 0 0 0 0.5344 0.7773 2.0847 C 0 0 0 0 0 0 1.1023 0.6871 0.7991 C 0 0 0 0 0 0 1.9722 1.6698 0.3870 O 0 0 0 0 0 0 7.2206 8.7292 6.3253 H 0 0 0 0 0 0 8.6770 9.2578 5.4834 H 0 0 0 0 0 0 7.1744 10.1738 5.3062 H 0 0 0 0 0 0 5.3733 7.5910 5.0904 H 0 0 0 0 0 0 4.7405 6.2223 3.1399 H 0 0 0 0 0 0 8.3184 7.5043 1.0869 H 0 0 0 0 0 0 8.9446 8.8738 3.0343 H 0 0 0 0 0 0 7.4904 6.5467 -0.8218 H 0 0 0 0 0 0 3.2750 3.2831 0.5663 H 0 0 0 0 0 0 3.3449 -0.1786 -1.0095 H 0 0 0 0 0 0 2.7029 0.2489 -2.5866 H 0 0 0 0 0 0 -0.3924 -2.2142 -0.2337 H 0 0 0 0 0 0 -1.4096 -2.0343 2.0302 H 0 0 0 0 0 0 -0.8088 -0.1278 3.5160 H 0 0 0 0 0 0 0.7885 1.6070 2.7276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC01152393 > 16_R_26_14_18_17 > -2.57562 > 0.000116785 > 1 > 16_R_26_14_18_17 > 16_R_26_14_18_17 > ZINC01152393-826 $$$$ ZINC01152394 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.5500 1.3137 -2.4058 C 0 0 0 0 0 0 0.5281 0.7421 -1.5084 C 0 0 0 0 0 0 1.1860 1.5753 -0.5829 C 0 0 0 0 0 0 2.1896 1.0500 0.2545 C 0 0 0 0 0 0 2.5521 -0.3141 0.1797 C 0 0 0 0 0 0 1.8851 -1.1417 -0.7528 C 0 0 0 0 0 0 0.8808 -0.6195 -1.5913 C 0 0 0 0 0 0 3.5978 -0.8579 1.0614 C 0 0 0 0 0 0 4.1972 -0.2533 2.1439 C 0 0 0 0 0 0 5.3982 -1.2577 2.9104 S 0 0 0 0 0 0 5.0465 -2.4978 1.7152 C 0 0 0 0 0 0 4.1052 -2.1480 0.8402 N 0 0 0 0 0 0 5.6340 -3.7717 1.5944 N 0 0 0 0 0 0 6.5943 -4.3252 2.3486 C 0 0 0 0 0 0 7.1250 -3.7728 3.3111 O 0 0 0 0 0 0 7.0159 -5.7478 1.9527 C 0 0 2 0 0 0 6.6001 -6.4335 2.6927 H 0 0 0 0 0 0 8.5491 -5.9061 1.9031 C 0 0 0 0 0 0 8.8829 -7.2584 1.6035 O 0 0 0 0 0 0 8.1646 -7.8084 0.5674 C 0 0 0 0 0 0 8.6303 -8.9968 -0.0271 C 0 0 0 0 0 0 7.9268 -9.5772 -1.1003 C 0 0 0 0 0 0 6.7510 -8.9697 -1.5819 C 0 0 0 0 0 0 6.2736 -7.7873 -0.9838 C 0 0 0 0 0 0 6.9666 -7.2089 0.0972 C 0 0 0 0 0 0 6.4663 -6.0624 0.6695 O 0 0 0 0 0 0 -1.3641 1.7216 -1.8061 H 0 0 0 0 0 0 -0.1425 2.1145 -3.0234 H 0 0 0 0 0 0 -0.9643 0.5524 -3.0673 H 0 0 0 0 0 0 0.9242 2.6213 -0.5123 H 0 0 0 0 0 0 2.6824 1.7095 0.9517 H 0 0 0 0 0 0 2.1404 -2.1884 -0.8292 H 0 0 0 0 0 0 0.3856 -1.2721 -2.2957 H 0 0 0 0 0 0 4.0027 0.7278 2.5456 H 0 0 0 0 0 0 5.3047 -4.3429 0.8310 H 0 0 0 0 0 0 8.9862 -5.2451 1.1530 H 0 0 0 0 0 0 8.9992 -5.6465 2.8620 H 0 0 0 0 0 0 9.5361 -9.4579 0.3383 H 0 0 0 0 0 0 8.2923 -10.4863 -1.5558 H 0 0 0 0 0 0 6.2128 -9.4124 -2.4076 H 0 0 0 0 0 0 5.3680 -7.3267 -1.3500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC01152394 > 16_S_26_14_18_17 > -2.56251 > 0.000136458 > 1 > 16_S_26_14_18_17 > 16_S_26_14_18_17 > ZINC01152394-827 $$$$ ZINC01153201 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.5768 -4.1612 0.7258 C 0 0 0 0 0 0 3.5497 -4.1189 -0.3079 O 0 0 0 0 0 0 4.5175 -3.1411 -0.2515 C 0 0 0 0 0 0 5.4886 -3.1474 -1.2730 C 0 0 0 0 0 0 6.5131 -2.1820 -1.3005 C 0 0 0 0 0 0 6.5707 -1.1889 -0.3041 C 0 0 0 0 0 0 5.6112 -1.1778 0.7281 C 0 0 0 0 0 0 4.5885 -2.1460 0.7556 C 0 0 0 0 0 0 7.5793 -0.2011 -0.3497 N 0 0 0 0 0 0 8.9359 -0.4667 -0.2893 C 0 0 0 0 0 0 9.6074 0.7224 -0.3191 C 0 0 0 0 0 0 8.6383 1.7595 -0.4062 C 0 0 0 0 0 0 7.4026 1.1768 -0.4563 C 0 0 0 0 0 0 6.0994 1.7674 -0.5318 C 0 0 0 0 0 0 5.1189 1.6708 -1.4648 C 0 0 0 0 0 0 5.2895 0.9680 -2.7464 C 0 0 0 0 0 0 6.3325 0.4578 -3.1504 O 0 0 0 0 0 0 4.2121 0.8922 -3.5325 N 0 0 0 0 0 0 3.0038 1.4144 -3.3017 C 0 0 0 0 0 0 2.1147 1.2471 -4.1342 O 0 0 0 0 0 0 2.8302 2.1141 -2.1485 N 0 0 0 0 0 0 3.8071 2.2929 -1.2125 C 0 0 0 0 0 0 3.5819 2.9412 -0.1832 O 0 0 0 0 0 0 1.5466 2.6912 -1.9088 C 0 0 0 0 0 0 1.3198 4.0602 -2.1804 C 0 0 0 0 0 0 0.0527 4.6267 -1.9414 C 0 0 0 0 0 0 -0.9916 3.8317 -1.4320 C 0 0 0 0 0 0 -0.7706 2.4681 -1.1603 C 0 0 0 0 0 0 0.4948 1.8967 -1.3966 C 0 0 0 0 0 0 -2.5418 4.5282 -1.1404 Cl 0 0 0 0 0 0 3.0382 -4.3170 1.7019 H 0 0 0 0 0 0 1.9795 -3.2487 0.7488 H 0 0 0 0 0 0 1.8975 -4.9945 0.5463 H 0 0 0 0 0 0 5.4437 -3.9005 -2.0462 H 0 0 0 0 0 0 7.2415 -2.1863 -2.0989 H 0 0 0 0 0 0 5.6590 -0.4223 1.4989 H 0 0 0 0 0 0 3.8711 -2.1028 1.5605 H 0 0 0 0 0 0 9.2968 -1.4828 -0.2173 H 0 0 0 0 0 0 10.6812 0.8354 -0.2766 H 0 0 0 0 0 0 8.8291 2.8223 -0.4441 H 0 0 0 0 0 0 5.8641 2.3177 0.3681 H 0 0 0 0 0 0 4.3261 0.3942 -4.4006 H 0 0 0 0 0 0 2.1139 4.6812 -2.5685 H 0 0 0 0 0 0 -0.1204 5.6726 -2.1473 H 0 0 0 0 0 0 -1.5747 1.8614 -0.7710 H 0 0 0 0 0 0 0.6515 0.8488 -1.1865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01153201 > -3.21367 > 5.65822e-05 > 1 > ZINC01153201-828 $$$$ ZINC01153552 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.6761 5.8548 0.2526 C 0 0 0 0 0 0 2.6957 4.3394 0.1483 C 0 0 0 0 0 0 3.8853 3.5861 0.1283 C 0 0 0 0 0 0 3.7251 2.1861 0.0302 C 0 0 0 0 0 0 2.4968 1.6275 -0.0272 N 0 0 0 0 0 0 1.4501 2.4328 -0.0014 C 0 0 0 0 0 0 1.4902 3.7521 0.0783 N 0 0 0 0 0 0 0.2475 1.7733 -0.0746 N 0 0 0 0 0 0 -1.0768 2.2113 -0.0682 C 0 0 0 0 0 0 -1.5095 3.4718 0.0754 N 0 0 0 0 0 0 -2.8975 3.5132 0.0298 C 0 0 0 0 0 0 -3.7133 4.6596 0.1432 C 0 0 0 0 0 0 -5.1179 4.5689 0.0811 C 0 0 0 0 0 0 -5.7353 3.3161 -0.0974 C 0 0 0 0 0 0 -4.9486 2.1542 -0.2137 C 0 0 0 0 0 0 -3.5462 2.2570 -0.1502 C 0 0 0 0 0 0 -2.3358 0.9841 -0.2646 S 0 0 0 0 0 0 4.8338 1.2078 -0.0138 C 0 0 0 0 0 0 5.8568 1.2917 -0.9841 C 0 0 0 0 0 0 6.9092 0.3549 -1.0163 C 0 0 0 0 0 0 6.9560 -0.7010 -0.0738 C 0 0 0 0 0 0 5.9310 -0.7942 0.8867 C 0 0 0 0 0 0 4.8829 0.1464 0.9152 C 0 0 0 0 0 0 7.9434 -1.6601 -0.0289 O 0 0 0 0 0 0 9.0032 -1.5745 -0.9701 C 0 0 0 0 0 0 5.1926 4.2220 0.2273 C 0 0 0 0 0 0 6.2286 4.7297 0.3034 N 0 0 0 0 0 0 3.1463 6.1799 1.1806 H 0 0 0 0 0 0 3.2098 6.3030 -0.5853 H 0 0 0 0 0 0 1.6540 6.2358 0.2425 H 0 0 0 0 0 0 0.3722 0.7800 -0.1590 H 0 0 0 0 0 0 -3.2350 5.6172 0.2800 H 0 0 0 0 0 0 -5.7209 5.4618 0.1706 H 0 0 0 0 0 0 -6.8143 3.2486 -0.1448 H 0 0 0 0 0 0 -5.4122 1.1882 -0.3508 H 0 0 0 0 0 0 5.8347 2.0875 -1.7141 H 0 0 0 0 0 0 7.6675 0.4693 -1.7755 H 0 0 0 0 0 0 5.9501 -1.5977 1.6084 H 0 0 0 0 0 0 4.1011 0.0563 1.6554 H 0 0 0 0 0 0 8.6361 -1.6673 -1.9931 H 0 0 0 0 0 0 9.5541 -0.6387 -0.8663 H 0 0 0 0 0 0 9.7048 -2.3904 -0.7969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 3 0 0 0 M END > ZINC01153552 > -84.7553 > 7.3441e-05 > 1 > ZINC01153552-829 $$$$ ZINC01153888 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.2709 9.9919 -4.3787 C 0 0 0 0 0 0 4.9972 9.0049 -3.3952 O 0 0 0 0 0 0 6.0362 8.5727 -2.6002 C 0 0 0 0 0 0 7.3646 9.0526 -2.6946 C 0 0 0 0 0 0 8.3618 8.5524 -1.8372 C 0 0 0 0 0 0 8.0486 7.5698 -0.8775 C 0 0 0 0 0 0 9.0568 7.0780 -0.0286 C 0 0 0 0 0 0 8.7587 6.0902 0.9257 C 0 0 0 0 0 0 7.4422 5.5839 1.0505 C 0 0 0 0 0 0 6.4205 6.0942 0.2109 C 0 0 0 0 0 0 6.7249 7.0770 -0.7674 C 0 0 0 0 0 0 5.7329 7.5903 -1.6373 C 0 0 0 0 0 0 5.0582 5.5394 0.3268 C 0 0 0 0 0 0 4.1924 5.6456 1.3666 C 0 0 0 0 0 0 4.4473 6.4634 2.5646 C 0 0 0 0 0 0 5.4158 7.2003 2.7423 O 0 0 0 0 0 0 3.5302 6.4003 3.5342 N 0 0 0 0 0 0 2.3883 5.7063 3.5244 C 0 0 0 0 0 0 1.6570 5.7511 4.5120 O 0 0 0 0 0 0 2.0970 4.9892 2.4066 N 0 0 0 0 0 0 2.9116 4.9190 1.3139 C 0 0 0 0 0 0 2.5776 4.2591 0.3222 O 0 0 0 0 0 0 0.8628 4.2721 2.3805 C 0 0 0 0 0 0 -0.3410 4.9395 2.0568 C 0 0 0 0 0 0 -1.5569 4.2293 2.0319 C 0 0 0 0 0 0 -1.5771 2.8531 2.3281 C 0 0 0 0 0 0 -0.3809 2.1843 2.6500 C 0 0 0 0 0 0 0.8377 2.8898 2.6770 C 0 0 0 0 0 0 -3.0675 1.9865 2.2965 Cl 0 0 0 0 0 0 7.0912 4.5973 1.9516 O 0 0 0 0 0 0 8.0382 4.2236 2.9411 C 0 0 0 0 0 0 4.3542 10.2229 -4.9211 H 0 0 0 0 0 0 5.6278 10.9178 -3.9257 H 0 0 0 0 0 0 6.0033 9.6381 -5.1055 H 0 0 0 0 0 0 7.6453 9.8048 -3.4153 H 0 0 0 0 0 0 9.3705 8.9292 -1.9213 H 0 0 0 0 0 0 10.0673 7.4512 -0.1086 H 0 0 0 0 0 0 9.5639 5.7321 1.5476 H 0 0 0 0 0 0 4.7133 7.2410 -1.5815 H 0 0 0 0 0 0 4.7824 4.9140 -0.5101 H 0 0 0 0 0 0 3.7170 6.9444 4.3608 H 0 0 0 0 0 0 -0.3385 5.9953 1.8283 H 0 0 0 0 0 0 -2.4766 4.7389 1.7856 H 0 0 0 0 0 0 -0.4001 1.1282 2.8749 H 0 0 0 0 0 0 1.7496 2.3652 2.9220 H 0 0 0 0 0 0 8.9063 3.7350 2.4971 H 0 0 0 0 0 0 8.3651 5.0847 3.5260 H 0 0 0 0 0 0 7.5780 3.5144 3.6289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 30 31 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC01153888 > 2.57727 > 0.00010171 > 1 > ZINC01153888-830 $$$$ ZINC01154159 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.8044 4.9473 0.7068 C 0 0 0 0 0 0 -0.3671 3.6081 0.5563 O 0 0 0 0 0 0 0.8798 3.3708 0.1098 C 0 0 0 0 0 0 1.6770 4.2636 -0.1819 O 0 0 0 0 0 0 1.1957 1.9158 0.0044 C 0 0 0 0 0 0 2.4725 1.5163 -0.4486 C 0 0 0 0 0 0 2.8059 0.1522 -0.5599 C 0 0 0 0 0 0 1.8632 -0.8448 -0.2131 C 0 0 0 0 0 0 0.5847 -0.4480 0.2318 C 0 0 0 0 0 0 0.2531 0.9166 0.3429 C 0 0 0 0 0 0 2.1109 -2.2416 -0.3070 N 0 0 0 0 0 0 3.2640 -2.9059 -0.4893 C 0 0 0 0 0 0 4.3732 -2.3908 -0.6067 O 0 0 0 0 0 0 3.1259 -4.3718 -0.5310 C 0 0 0 0 0 0 4.0680 -5.3496 -0.6904 C 0 0 0 0 0 0 3.3717 -6.5897 -0.6506 C 0 0 0 0 0 0 2.0508 -6.2855 -0.4699 C 0 0 0 0 0 0 1.8899 -4.9338 -0.3953 O 0 0 0 0 0 0 0.8473 -7.1064 -0.3476 C 0 0 0 0 0 0 0.9357 -8.5176 -0.3850 C 0 0 0 0 0 0 -0.2199 -9.3148 -0.2672 C 0 0 0 0 0 0 -1.4803 -8.7114 -0.1105 C 0 0 0 0 0 0 -1.5831 -7.3096 -0.0718 C 0 0 0 0 0 0 -0.4274 -6.5126 -0.1894 C 0 0 0 0 0 0 -3.0412 -9.7877 0.0486 Br 0 0 0 0 0 0 -0.1765 5.4832 1.4198 H 0 0 0 0 0 0 -0.7754 5.4750 -0.2475 H 0 0 0 0 0 0 -1.8300 4.9647 1.0751 H 0 0 0 0 0 0 3.2095 2.2606 -0.7173 H 0 0 0 0 0 0 3.7922 -0.0976 -0.9207 H 0 0 0 0 0 0 -0.1574 -1.1865 0.4982 H 0 0 0 0 0 0 -0.7341 1.1844 0.6910 H 0 0 0 0 0 0 1.3106 -2.8429 -0.1903 H 0 0 0 0 0 0 5.1276 -5.1789 -0.8188 H 0 0 0 0 0 0 3.7846 -7.5825 -0.7429 H 0 0 0 0 0 0 1.8917 -9.0067 -0.5041 H 0 0 0 0 0 0 -0.1431 -10.3917 -0.2967 H 0 0 0 0 0 0 -2.5523 -6.8484 0.0483 H 0 0 0 0 0 0 -0.5349 -5.4382 -0.1572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC01154159 > 4.8574 > 0.000106873 > 1 > ZINC01154159-831 $$$$ ZINC01155329 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 12.1014 -0.7620 2.0052 C 0 0 0 0 0 0 10.8332 -0.2101 1.3685 C 0 0 0 0 0 0 10.9182 0.7249 0.5777 O 0 0 0 0 0 0 9.6889 -0.8214 1.7203 N 0 0 0 0 0 0 8.3563 -0.5383 1.3130 C 0 0 0 0 0 0 7.9468 0.7043 0.7737 C 0 0 0 0 0 0 6.6020 0.9164 0.4152 C 0 0 0 0 0 0 5.6428 -0.1013 0.6002 C 0 0 0 0 0 0 6.0498 -1.3392 1.1363 C 0 0 0 0 0 0 7.3935 -1.5527 1.4975 C 0 0 0 0 0 0 4.3518 0.0528 0.2522 N 0 0 0 0 0 0 3.4267 1.0320 0.2905 C 0 0 0 0 0 0 2.0494 0.7579 0.0823 C 0 0 0 0 0 0 1.2861 -0.4531 -0.1926 C 0 0 0 0 0 0 -0.0571 -0.1832 -0.2973 C 0 0 0 0 0 0 -0.4771 1.4910 -0.0922 S 0 0 0 0 0 0 1.2086 1.9097 0.1673 C 0 0 0 0 0 0 1.6084 3.1855 0.4198 N 0 0 0 0 0 0 2.9235 3.2671 0.5956 C 0 0 0 0 0 0 3.8259 2.2919 0.5496 N 0 0 0 0 0 0 1.9339 -1.7529 -0.3105 C 0 0 0 0 0 0 2.6736 -2.0755 -1.4666 C 0 0 0 0 0 0 3.3322 -3.3167 -1.5606 C 0 0 0 0 0 0 3.2475 -4.2411 -0.5014 C 0 0 0 0 0 0 2.5019 -3.9242 0.6508 C 0 0 0 0 0 0 1.8452 -2.6817 0.7453 C 0 0 0 0 0 0 12.9683 -0.1837 1.6839 H 0 0 0 0 0 0 12.0414 -0.7062 3.0920 H 0 0 0 0 0 0 12.2581 -1.7994 1.7106 H 0 0 0 0 0 0 9.7970 -1.6181 2.3258 H 0 0 0 0 0 0 8.6438 1.5159 0.6298 H 0 0 0 0 0 0 6.3182 1.8700 -0.0045 H 0 0 0 0 0 0 5.3337 -2.1356 1.2796 H 0 0 0 0 0 0 7.6755 -2.5094 1.9108 H 0 0 0 0 0 0 3.8888 -0.8333 0.0956 H 0 0 0 0 0 0 -0.8445 -0.8964 -0.4945 H 0 0 0 0 0 0 3.3098 4.2540 0.8040 H 0 0 0 0 0 0 2.7457 -1.3664 -2.2796 H 0 0 0 0 0 0 3.9025 -3.5586 -2.4461 H 0 0 0 0 0 0 3.7513 -5.1944 -0.5750 H 0 0 0 0 0 0 2.4336 -4.6338 1.4628 H 0 0 0 0 0 0 1.2804 -2.4381 1.6340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01155329 > -47.2302 > 0.00011011 > 1 > ZINC01155329-832 $$$$ ZINC01158185 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 5.7182 4.9461 -1.2044 C 0 0 0 0 0 0 5.1074 4.4510 -2.3726 C 0 0 0 0 0 0 3.8682 3.7856 -2.2920 C 0 0 0 0 0 0 3.2393 3.5957 -1.0424 C 0 0 0 0 0 0 3.8459 4.1194 0.1232 C 0 0 0 0 0 0 5.0852 4.7847 0.0430 C 0 0 0 0 0 0 1.9020 2.9097 -0.9790 C 0 0 0 0 0 0 0.9937 3.3351 -1.6927 O 0 0 0 0 0 0 1.7409 1.8638 -0.1253 N 0 0 0 0 0 0 0.4064 1.3012 0.1468 C 0 0 0 0 0 0 0.3304 -0.1816 -0.2570 C 0 0 0 0 0 0 1.4264 -1.0079 0.4385 C 0 0 0 0 0 0 2.7997 -0.3730 0.1525 C 0 0 0 0 0 0 2.8362 1.1207 0.5277 C 0 0 0 0 0 0 1.3864 -2.4716 -0.0244 C 0 0 0 0 0 0 1.6199 -2.7374 -1.2010 O 0 0 0 0 0 0 1.1074 -3.3834 0.9234 N 0 0 0 0 0 0 0.9948 -4.7963 0.8098 C 0 0 0 0 0 0 1.0725 -5.5482 2.0024 C 0 0 0 0 0 0 0.9525 -6.9512 1.9729 C 0 0 0 0 0 0 0.7452 -7.6157 0.7504 C 0 0 0 0 0 0 0.6542 -6.8753 -0.4423 C 0 0 0 0 0 0 0.7739 -5.4722 -0.4155 C 0 0 0 0 0 0 0.5667 -9.6980 0.7082 I 0 0 0 0 0 0 6.6667 5.4596 -1.2675 H 0 0 0 0 0 0 5.5851 4.5869 -3.3323 H 0 0 0 0 0 0 3.3949 3.4182 -3.1922 H 0 0 0 0 0 0 3.3589 4.0132 1.0820 H 0 0 0 0 0 0 5.5474 5.1783 0.9369 H 0 0 0 0 0 0 -0.3921 1.8496 -0.3565 H 0 0 0 0 0 0 0.2028 1.4069 1.2128 H 0 0 0 0 0 0 -0.6547 -0.5808 -0.0116 H 0 0 0 0 0 0 0.4296 -0.2643 -1.3415 H 0 0 0 0 0 0 1.2513 -0.9716 1.5145 H 0 0 0 0 0 0 3.5803 -0.9089 0.6943 H 0 0 0 0 0 0 3.0427 -0.4783 -0.9071 H 0 0 0 0 0 0 2.7402 1.2406 1.6073 H 0 0 0 0 0 0 3.8260 1.4944 0.2687 H 0 0 0 0 0 0 1.0054 -3.0136 1.8539 H 0 0 0 0 0 0 1.2320 -5.0589 2.9520 H 0 0 0 0 0 0 1.0192 -7.5208 2.8881 H 0 0 0 0 0 0 0.4896 -7.3835 -1.3810 H 0 0 0 0 0 0 0.6855 -4.9372 -1.3493 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC01158185 > 34.132 > 0.000103627 > 1 > ZINC01158185-833 $$$$ ZINC01158204 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.1717 -2.7104 1.4531 C 0 0 0 0 0 0 -0.6364 -2.1152 0.1475 C 0 0 0 0 0 0 -1.0260 -0.7667 0.0782 O 0 0 0 0 0 0 0.1240 -0.0460 0.0493 C 0 0 0 0 0 0 0.2870 1.3454 -0.0171 C 0 0 0 0 0 0 1.6053 1.8546 -0.0313 C 0 0 0 0 0 0 2.7281 0.9852 0.0124 C 0 0 0 0 0 0 2.5256 -0.4202 0.0885 C 0 0 0 0 0 0 1.2056 -0.8988 0.1018 C 0 0 0 0 0 0 0.7666 -2.1824 0.1682 O 0 0 0 0 0 0 4.0143 1.5916 0.0123 N 0 0 0 0 0 0 5.2153 1.0450 -0.2418 C 0 0 0 0 0 0 5.3969 -0.1035 -0.6398 O 0 0 0 0 0 0 6.3700 1.9978 -0.1141 C 0 0 0 0 0 0 6.3967 2.9844 0.8992 C 0 0 0 0 0 0 7.4953 3.8597 1.0130 C 0 0 0 0 0 0 8.5862 3.7647 0.1170 C 0 0 0 0 0 0 8.5711 2.7576 -0.8730 C 0 0 0 0 0 0 7.4731 1.8822 -0.9869 C 0 0 0 0 0 0 9.7719 4.6665 0.2236 C 0 0 0 0 0 0 10.9029 4.2619 -0.0478 O 0 0 0 0 0 0 9.5471 6.0728 0.6709 C 0 0 0 0 0 0 8.3893 6.7963 0.2966 C 0 0 0 0 0 0 8.2102 8.1271 0.7233 C 0 0 0 0 0 0 9.1903 8.7499 1.5191 C 0 0 0 0 0 0 10.3529 8.0444 1.8825 C 0 0 0 0 0 0 10.5323 6.7137 1.4558 C 0 0 0 0 0 0 -1.1396 -2.8329 -1.1084 C 0 0 0 0 0 0 -2.2600 -2.6533 1.4698 H 0 0 0 0 0 0 -0.8659 -3.7531 1.5392 H 0 0 0 0 0 0 -0.7748 -2.1544 2.3026 H 0 0 0 0 0 0 -0.5702 2.0010 -0.0554 H 0 0 0 0 0 0 1.7444 2.9245 -0.0830 H 0 0 0 0 0 0 3.3407 -1.1262 0.1420 H 0 0 0 0 0 0 4.0418 2.5812 0.1917 H 0 0 0 0 0 0 5.5879 3.0657 1.6113 H 0 0 0 0 0 0 7.5026 4.5967 1.8043 H 0 0 0 0 0 0 9.4091 2.6508 -1.5488 H 0 0 0 0 0 0 7.4784 1.1127 -1.7474 H 0 0 0 0 0 0 7.6352 6.3371 -0.3272 H 0 0 0 0 0 0 7.3235 8.6733 0.4347 H 0 0 0 0 0 0 9.0548 9.7716 1.8439 H 0 0 0 0 0 0 11.1106 8.5247 2.4852 H 0 0 0 0 0 0 11.4322 6.1813 1.7331 H 0 0 0 0 0 0 -0.7206 -2.3600 -1.9968 H 0 0 0 0 0 0 -0.8330 -3.8786 -1.0872 H 0 0 0 0 0 0 -2.2271 -2.7787 -1.1581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01158204 > 39.4595 > 7.84999e-05 > 1 > ZINC01158204-834 $$$$ ZINC01159701 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.1768 5.0578 3.5851 C 0 0 0 0 0 0 1.7170 4.1160 2.5007 C 0 0 0 0 0 0 0.7838 4.1035 1.2788 C 0 0 1 0 0 0 0.6255 5.1213 0.9151 H 0 0 0 0 0 0 1.4309 3.3712 0.1950 N 0 0 0 0 0 0 1.3379 2.0308 0.1064 C 0 0 0 0 0 0 2.5200 1.2675 0.1802 C 0 0 0 0 0 0 2.4724 -0.1308 0.0333 C 0 0 0 0 0 0 1.2399 -0.7690 -0.1942 C 0 0 0 0 0 0 0.0577 -0.0075 -0.2653 C 0 0 0 0 0 0 0.0875 1.3980 -0.1116 C 0 0 0 0 0 0 -1.1571 2.1894 -0.1404 C 0 0 0 0 0 0 -1.3716 3.2781 0.7353 C 0 0 0 0 0 0 -2.5279 3.9700 0.7286 N 0 0 0 0 0 0 -3.4142 3.5555 -0.1750 C 0 0 0 0 0 0 -3.2701 2.5457 -1.0492 N 0 0 0 0 0 0 -2.1243 1.8457 -1.0293 N 0 0 0 0 0 0 -4.9388 4.4737 -0.2166 S 0 0 0 0 0 0 -5.9291 3.5174 -1.4011 C 0 0 0 0 0 0 -7.3069 4.1387 -1.5284 C 0 0 0 0 0 0 -8.3439 3.7474 -0.6556 C 0 0 0 0 0 0 -9.6227 4.3267 -0.7715 C 0 0 0 0 0 0 -9.8681 5.3011 -1.7584 C 0 0 0 0 0 0 -8.8335 5.6984 -2.6275 C 0 0 0 0 0 0 -7.5545 5.1195 -2.5119 C 0 0 0 0 0 0 -0.4623 3.6270 1.7022 O 0 0 0 0 0 0 1.0701 6.0756 3.2093 H 0 0 0 0 0 0 0.2014 4.7307 3.9471 H 0 0 0 0 0 0 1.8510 5.0885 4.4410 H 0 0 0 0 0 0 1.8167 3.1006 2.8870 H 0 0 0 0 0 0 2.7080 4.4470 2.1866 H 0 0 0 0 0 0 1.2875 3.8040 -0.7083 H 0 0 0 0 0 0 3.4704 1.7546 0.3450 H 0 0 0 0 0 0 3.3818 -0.7113 0.0908 H 0 0 0 0 0 0 1.1991 -1.8429 -0.3095 H 0 0 0 0 0 0 -0.8851 -0.5097 -0.4293 H 0 0 0 0 0 0 -5.4340 3.5021 -2.3729 H 0 0 0 0 0 0 -6.0154 2.4842 -1.0622 H 0 0 0 0 0 0 -8.1600 3.0056 0.1082 H 0 0 0 0 0 0 -10.4144 4.0259 -0.1009 H 0 0 0 0 0 0 -10.8483 5.7469 -1.8457 H 0 0 0 0 0 0 -9.0199 6.4498 -3.3810 H 0 0 0 0 0 0 -6.7633 5.4335 -3.1773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01159701 > 3_S_26_5_2_4 > 24.7933 > 7.28853e-05 > 1 > 3_S_26_5_2_4 > 3_S_26_5_2_4 > ZINC01159701-835 $$$$ ZINC01159702 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -8.2584 -2.0429 5.9073 C 0 0 0 0 0 0 -9.0572 -2.1081 4.5987 C 0 0 0 0 0 0 -8.4289 -1.1947 3.5333 C 0 0 2 0 0 0 -8.3309 -0.1775 3.9194 H 0 0 0 0 0 0 -9.3260 -1.1184 2.3849 N 0 0 0 0 0 0 -9.2914 -2.0470 1.4103 C 0 0 0 0 0 0 -10.4451 -2.8214 1.1770 C 0 0 0 0 0 0 -10.4697 -3.7611 0.1303 C 0 0 0 0 0 0 -9.3393 -3.9239 -0.6906 C 0 0 0 0 0 0 -8.1848 -3.1525 -0.4565 C 0 0 0 0 0 0 -8.1413 -2.2095 0.5965 C 0 0 0 0 0 0 -6.9157 -1.4352 0.8692 C 0 0 0 0 0 0 -6.4776 -1.1676 2.1863 C 0 0 0 0 0 0 -5.3355 -0.4936 2.4253 N 0 0 0 0 0 0 -4.6908 -0.0940 1.3306 C 0 0 0 0 0 0 -5.0578 -0.2944 0.0539 N 0 0 0 0 0 0 -6.1869 -0.9817 -0.1828 N 0 0 0 0 0 0 -3.1922 0.8205 1.6260 S 0 0 0 0 0 0 -2.5249 1.0137 -0.0520 C 0 0 0 0 0 0 -1.1967 1.7435 0.0114 C 0 0 0 0 0 0 0.0017 1.0197 0.1857 C 0 0 0 0 0 0 1.2350 1.6975 0.2479 C 0 0 0 0 0 0 1.2740 3.1011 0.1390 C 0 0 0 0 0 0 0.0790 3.8272 -0.0292 C 0 0 0 0 0 0 -1.1546 3.1499 -0.0913 C 0 0 0 0 0 0 -7.1321 -1.6604 3.2873 O 0 0 0 0 0 0 -8.7179 -2.6691 6.6720 H 0 0 0 0 0 0 -7.2351 -2.3932 5.7674 H 0 0 0 0 0 0 -8.2134 -1.0247 6.2943 H 0 0 0 0 0 0 -10.0846 -1.7882 4.7788 H 0 0 0 0 0 0 -9.0929 -3.1305 4.2196 H 0 0 0 0 0 0 -9.3815 -0.1865 1.9945 H 0 0 0 0 0 0 -11.3194 -2.6928 1.7990 H 0 0 0 0 0 0 -11.3570 -4.3523 -0.0442 H 0 0 0 0 0 0 -9.3545 -4.6433 -1.4971 H 0 0 0 0 0 0 -7.3183 -3.2940 -1.0866 H 0 0 0 0 0 0 -3.2293 1.5714 -0.6704 H 0 0 0 0 0 0 -2.3909 0.0339 -0.5120 H 0 0 0 0 0 0 -0.0224 -0.0567 0.2772 H 0 0 0 0 0 0 2.1508 1.1405 0.3826 H 0 0 0 0 0 0 2.2198 3.6208 0.1888 H 0 0 0 0 0 0 0.1081 4.9043 -0.1072 H 0 0 0 0 0 0 -2.0684 3.7133 -0.2136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01159702 > 3_R_26_5_2_4 > 24.7933 > 0.000117699 > 1 > 3_R_26_5_2_4 > 3_R_26_5_2_4 > ZINC01159702-836 $$$$ ZINC01160737 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -10.9256 8.3076 1.3915 C 0 0 0 0 0 0 -9.8994 7.7605 0.4959 N 0 0 0 0 0 0 -10.0664 8.1294 -0.9186 C 0 0 0 0 0 0 -8.8162 7.0617 0.9674 C 0 0 0 0 0 0 -8.4361 6.8741 2.5888 S 0 0 0 0 0 0 -8.1522 6.4674 -0.0619 N 0 0 0 0 0 0 -6.9835 5.6604 -0.0442 C 0 0 0 0 0 0 -7.0127 4.4267 -0.7220 C 0 0 0 0 0 0 -5.8587 3.6231 -0.7687 C 0 0 0 0 0 0 -4.6582 4.0377 -0.1593 C 0 0 0 0 0 0 -4.6148 5.2985 0.5113 C 0 0 0 0 0 0 -5.7763 6.0956 0.5476 C 0 0 0 0 0 0 -3.4814 5.7339 1.1043 N 0 0 0 0 0 0 -2.3899 4.9258 1.0587 C 0 0 0 0 0 0 -2.4226 3.6938 0.3479 C 0 0 0 0 0 0 -3.5666 3.2472 -0.2331 N 0 0 0 0 0 0 -1.2496 2.8157 0.1624 C 0 0 0 0 0 0 -1.2935 1.4461 0.4932 C 0 0 0 0 0 0 -0.1538 0.6549 0.2816 C 0 0 0 0 0 0 0.9904 1.2579 -0.2647 C 0 0 0 0 0 0 0.9394 2.6256 -0.5795 C 0 0 0 0 0 0 -0.1524 3.3867 -0.3840 N 0 0 0 0 0 0 -1.2048 5.4355 1.7834 C 0 0 0 0 0 0 -0.7856 6.7766 1.6596 C 0 0 0 0 0 0 0.3375 7.2137 2.3788 C 0 0 0 0 0 0 1.0049 6.2958 3.2050 C 0 0 0 0 0 0 0.5127 4.9830 3.2783 C 0 0 0 0 0 0 -0.5667 4.5620 2.5948 N 0 0 0 0 0 0 -10.5172 9.1271 1.9847 H 0 0 0 0 0 0 -11.7903 8.6869 0.8470 H 0 0 0 0 0 0 -11.2930 7.5424 2.0773 H 0 0 0 0 0 0 -10.3840 7.2682 -1.5077 H 0 0 0 0 0 0 -10.8188 8.9083 -1.0462 H 0 0 0 0 0 0 -9.1386 8.5225 -1.3382 H 0 0 0 0 0 0 -8.6205 6.5495 -0.9498 H 0 0 0 0 0 0 -7.9194 4.0784 -1.1976 H 0 0 0 0 0 0 -5.8825 2.6719 -1.2783 H 0 0 0 0 0 0 -5.7276 7.0459 1.0580 H 0 0 0 0 0 0 -2.1955 1.0211 0.9081 H 0 0 0 0 0 0 -0.1579 -0.3955 0.5329 H 0 0 0 0 0 0 1.8890 0.6866 -0.4425 H 0 0 0 0 0 0 1.7988 3.1214 -1.0060 H 0 0 0 0 0 0 -1.3287 7.4538 1.0171 H 0 0 0 0 0 0 0.6799 8.2349 2.2985 H 0 0 0 0 0 0 1.8735 6.5895 3.7750 H 0 0 0 0 0 0 0.9974 4.2507 3.9069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 M END > ZINC01160737 > 8.76768 > 4.63674e-05 > 1 > ZINC01160737-837 $$$$ ZINC01163400 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.8919 2.9958 -3.7341 C 0 0 0 0 0 0 2.6743 2.9242 -2.2320 C 0 0 0 0 0 0 3.5798 3.6024 -1.3907 C 0 0 0 0 0 0 3.4231 3.5631 0.0042 C 0 0 0 0 0 0 2.3451 2.8589 0.5657 C 0 0 0 0 0 0 1.4141 2.1888 -0.2576 C 0 0 0 0 0 0 1.5927 2.1925 -1.6733 C 0 0 0 0 0 0 0.6537 1.4166 -2.5976 C 0 0 0 0 0 0 0.2825 1.5017 0.4317 C 0 0 0 0 0 0 0.4890 0.6545 1.3010 O 0 0 0 0 0 0 -1.1019 1.9125 0.0536 C 0 0 0 0 0 0 -1.3744 3.1941 -0.4800 C 0 0 0 0 0 0 -2.6921 3.5598 -0.8126 C 0 0 0 0 0 0 -3.7474 2.6498 -0.6182 C 0 0 0 0 0 0 -3.4931 1.3638 -0.0981 C 0 0 0 0 0 0 -2.1689 1.0078 0.2515 C 0 0 0 0 0 0 -4.6023 0.4985 0.0914 N 0 0 0 0 0 0 -4.6199 -0.8445 0.1276 C 0 0 0 0 0 0 -3.6540 -1.5639 -0.1187 O 0 0 0 0 0 0 -5.9713 -1.4473 0.3778 C 0 0 0 0 0 0 -6.3240 -2.6648 -0.2464 C 0 0 0 0 0 0 -7.5835 -3.2506 -0.0097 C 0 0 0 0 0 0 -8.4960 -2.6264 0.8624 C 0 0 0 0 0 0 -8.1454 -1.4234 1.5024 C 0 0 0 0 0 0 -6.8879 -0.8376 1.2666 C 0 0 0 0 0 0 -9.0176 -0.8268 2.3473 F 0 0 0 0 0 0 3.2427 2.0358 -4.1134 H 0 0 0 0 0 0 1.9673 3.2595 -4.2480 H 0 0 0 0 0 0 3.6367 3.7490 -3.9925 H 0 0 0 0 0 0 4.4093 4.1524 -1.8115 H 0 0 0 0 0 0 4.1272 4.0762 0.6432 H 0 0 0 0 0 0 2.2276 2.8381 1.6406 H 0 0 0 0 0 0 -0.1468 2.0646 -2.9552 H 0 0 0 0 0 0 1.1799 1.0180 -3.4640 H 0 0 0 0 0 0 0.2022 0.5549 -2.1063 H 0 0 0 0 0 0 -0.5760 3.9078 -0.6317 H 0 0 0 0 0 0 -2.8929 4.5418 -1.2164 H 0 0 0 0 0 0 -4.7519 2.9485 -0.8811 H 0 0 0 0 0 0 -1.9527 0.0371 0.6770 H 0 0 0 0 0 0 -5.5064 0.9359 0.1548 H 0 0 0 0 0 0 -5.6218 -3.1518 -0.9104 H 0 0 0 0 0 0 -7.8469 -4.1803 -0.4933 H 0 0 0 0 0 0 -9.4621 -3.0712 1.0498 H 0 0 0 0 0 0 -6.6362 0.0738 1.7885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC01163400 > 28.7572 > 8.08392e-05 > 1 > ZINC01163400-838 $$$$ ZINC01163459 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.2031 2.1482 -0.6421 C 0 0 0 0 0 0 -1.7084 2.2702 0.7788 C 0 0 0 0 0 0 -2.9084 1.6669 1.1728 C 0 0 0 0 0 0 -3.3385 1.7852 2.5161 C 0 0 0 0 0 0 -2.5225 2.5357 3.4150 C 0 0 0 0 0 0 -2.8572 2.7528 4.7788 C 0 0 0 0 0 0 -2.0166 3.5041 5.6204 C 0 0 0 0 0 0 -0.8296 4.0560 5.1149 C 0 0 0 0 0 0 -0.4952 3.8549 3.7651 C 0 0 0 0 0 0 -1.3215 3.1069 2.9052 C 0 0 0 0 0 0 -0.9377 2.9708 1.6208 N 0 0 0 0 0 0 -4.6153 1.1095 2.9011 C 0 0 0 0 0 0 -4.8648 0.6394 4.0102 O 0 0 0 0 0 0 -5.4849 1.0677 1.8762 O 0 0 0 0 0 0 -6.7555 0.4478 2.0499 C 0 0 0 0 0 0 -7.5845 0.5964 0.7712 C 0 0 0 0 0 0 -8.5933 -0.0897 0.6310 O 0 0 0 0 0 0 -7.1465 1.5044 -0.1211 N 0 0 0 0 0 0 -7.6747 1.8835 -1.3849 C 0 0 0 0 0 0 -7.1278 3.0377 -1.9871 C 0 0 0 0 0 0 -7.5872 3.4751 -3.2446 C 0 0 0 0 0 0 -8.5951 2.7586 -3.9153 C 0 0 0 0 0 0 -9.1413 1.6030 -3.3282 C 0 0 0 0 0 0 -8.6840 1.1632 -2.0705 C 0 0 0 0 0 0 -9.1556 3.2943 -5.4554 Cl 0 0 0 0 0 0 -0.5852 1.2561 -0.7433 H 0 0 0 0 0 0 -0.5998 3.0145 -0.9161 H 0 0 0 0 0 0 -2.0317 2.0779 -1.3465 H 0 0 0 0 0 0 -3.4748 1.0933 0.4527 H 0 0 0 0 0 0 -3.7585 2.3565 5.2181 H 0 0 0 0 0 0 -2.2844 3.6558 6.6578 H 0 0 0 0 0 0 -0.1793 4.6331 5.7569 H 0 0 0 0 0 0 0.4127 4.2788 3.3654 H 0 0 0 0 0 0 -6.6337 -0.6129 2.2770 H 0 0 0 0 0 0 -7.3024 0.9068 2.8756 H 0 0 0 0 0 0 -6.3204 1.9968 0.1850 H 0 0 0 0 0 0 -6.3538 3.6039 -1.4898 H 0 0 0 0 0 0 -7.1679 4.3614 -3.6976 H 0 0 0 0 0 0 -9.9124 1.0506 -3.8445 H 0 0 0 0 0 0 -9.1230 0.2666 -1.6602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01163459 > -36.8947 > 9.61322e-05 > 1 > ZINC01163459-839 $$$$ ZINC01164752 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.4689 0.2380 0.7497 C 0 0 0 0 0 0 0.3494 1.7392 0.5456 C 0 0 0 0 0 0 -0.8447 2.3892 0.9192 C 0 0 0 0 0 0 -0.9854 3.7778 0.7418 C 0 0 0 0 0 0 0.0718 4.5365 0.1968 C 0 0 0 0 0 0 1.2650 3.8858 -0.1825 C 0 0 0 0 0 0 1.4100 2.4865 -0.0231 C 0 0 0 0 0 0 2.6065 1.8015 -0.3679 N 0 0 0 0 0 0 3.5158 2.1106 -1.3079 C 0 0 0 0 0 0 3.4503 3.0813 -2.0586 O 0 0 0 0 0 0 4.6459 1.1264 -1.4056 C 0 0 0 0 0 0 4.3429 -0.2451 -1.5637 C 0 0 0 0 0 0 5.3699 -1.1958 -1.6837 C 0 0 0 0 0 0 6.7121 -0.7837 -1.6497 C 0 0 0 0 0 0 7.0268 0.5794 -1.4966 C 0 0 0 0 0 0 6.0007 1.5518 -1.3743 C 0 0 0 0 0 0 6.2643 2.8934 -1.1905 O 0 0 0 0 0 0 7.5905 3.3619 -1.3845 C 0 0 0 0 0 0 4.9805 -2.8647 -1.8709 Cl 0 0 0 0 0 0 -0.0629 5.9810 0.0226 C 0 0 0 0 0 0 0.9011 6.8467 -0.3287 N 0 0 0 0 0 0 0.2522 8.0628 -0.3448 C 0 0 0 0 0 0 -1.0968 7.8725 0.0071 C 0 0 0 0 0 0 -1.3017 6.5290 0.2470 O 0 0 0 0 0 0 -1.9827 8.9527 0.0678 C 0 0 0 0 0 0 -1.4496 10.2172 -0.2384 C 0 0 0 0 0 0 -0.0812 10.3076 -0.5795 C 0 0 0 0 0 0 0.7707 9.2563 -0.6350 N 0 0 0 0 0 0 1.2621 0.0109 1.4624 H 0 0 0 0 0 0 -0.4582 -0.1859 1.1365 H 0 0 0 0 0 0 0.6916 -0.2598 -0.1946 H 0 0 0 0 0 0 -1.6632 1.8269 1.3453 H 0 0 0 0 0 0 -1.9069 4.2601 1.0347 H 0 0 0 0 0 0 2.0687 4.4836 -0.5899 H 0 0 0 0 0 0 2.7774 0.9380 0.1180 H 0 0 0 0 0 0 3.3155 -0.5750 -1.6147 H 0 0 0 0 0 0 7.5017 -1.5148 -1.7413 H 0 0 0 0 0 0 8.0701 0.8532 -1.4680 H 0 0 0 0 0 0 8.2630 2.9834 -0.6139 H 0 0 0 0 0 0 7.9729 3.0871 -2.3685 H 0 0 0 0 0 0 7.5978 4.4500 -1.3212 H 0 0 0 0 0 0 -3.0202 8.8199 0.3358 H 0 0 0 0 0 0 -2.0685 11.1017 -0.2148 H 0 0 0 0 0 0 0.3486 11.2693 -0.8178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 28 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 M END > ZINC01164752 > -19.0343 > 4.8431e-05 > 1 > ZINC01164752-840 $$$$ ZINC01166048 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.1521 7.3529 -1.5132 C 0 0 0 0 0 0 -0.4189 5.9944 -1.1981 O 0 0 0 0 0 0 0.6061 5.0764 -1.2981 C 0 0 0 0 0 0 1.9644 5.4585 -1.4480 C 0 0 0 0 0 0 2.9817 4.4884 -1.5131 C 0 0 0 0 0 0 2.6588 3.1241 -1.4302 C 0 0 0 0 0 0 1.3187 2.7301 -1.2810 C 0 0 0 0 0 0 0.2881 3.6948 -1.2109 C 0 0 0 0 0 0 -1.1333 3.2283 -1.0799 C 0 0 0 0 0 0 -1.9969 3.5914 -1.8751 O 0 0 0 0 0 0 -1.3366 2.3797 -0.0572 N 0 0 0 0 0 0 -2.5412 1.7460 0.3494 C 0 0 0 0 0 0 -2.4282 0.5499 1.0891 C 0 0 0 0 0 0 -3.5803 -0.1228 1.5369 C 0 0 0 0 0 0 -4.8562 0.4032 1.2598 C 0 0 0 0 0 0 -4.9871 1.6109 0.5399 C 0 0 0 0 0 0 -3.8273 2.2778 0.0878 C 0 0 0 0 0 0 -6.3086 2.1690 0.2606 C 0 0 0 0 0 0 -6.5829 3.3686 -0.2756 N 0 0 0 0 0 0 -7.9606 3.3955 -0.3180 C 0 0 0 0 0 0 -8.4635 2.1907 0.2067 C 0 0 0 0 0 0 -7.3981 1.3981 0.5830 O 0 0 0 0 0 0 -9.8404 1.9584 0.2800 C 0 0 0 0 0 0 -10.6745 2.9863 -0.1942 C 0 0 0 0 0 0 -10.0752 4.1609 -0.7022 C 0 0 0 0 0 0 -8.7402 4.3785 -0.7688 N 0 0 0 0 0 0 3.9029 1.9334 -1.5104 Cl 0 0 0 0 0 0 0.2825 7.4557 -2.5086 H 0 0 0 0 0 0 -1.0875 7.9122 -1.5037 H 0 0 0 0 0 0 0.5112 7.8092 -0.7776 H 0 0 0 0 0 0 2.2556 6.4956 -1.5080 H 0 0 0 0 0 0 4.0123 4.7911 -1.6271 H 0 0 0 0 0 0 1.0842 1.6762 -1.2416 H 0 0 0 0 0 0 -0.5082 2.1412 0.4616 H 0 0 0 0 0 0 -1.4576 0.1304 1.3112 H 0 0 0 0 0 0 -3.4860 -1.0436 2.0943 H 0 0 0 0 0 0 -5.7345 -0.1204 1.6097 H 0 0 0 0 0 0 -3.9460 3.2059 -0.4541 H 0 0 0 0 0 0 -10.2391 1.0380 0.6798 H 0 0 0 0 0 0 -11.7493 2.8841 -0.1728 H 0 0 0 0 0 0 -10.6976 4.9628 -1.0712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 26 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC01166048 > -14.7862 > 4.81794e-05 > 1 > ZINC01166048-841 $$$$ ZINC01168533 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 1.6185 -8.9236 0.2852 C 0 0 0 0 0 0 2.4747 -7.8999 -0.1515 C 0 0 0 0 0 0 1.9612 -6.6147 -0.4047 C 0 0 0 0 0 0 0.5802 -6.3499 -0.2293 C 0 0 0 0 0 0 -0.2946 -7.3810 0.2306 C 0 0 0 0 0 0 0.2499 -8.6619 0.4763 C 0 0 0 0 0 0 -1.6051 -6.8369 0.3495 C 0 0 0 0 0 0 -1.5349 -5.5294 -0.0476 C 0 0 0 0 0 0 -0.2064 -5.1981 -0.3922 N 0 0 0 0 0 0 0.1797 -3.8704 -0.8315 C 0 0 0 0 0 0 -0.5819 -2.9168 -0.6374 O 0 0 0 0 0 0 1.5445 -3.6273 -1.4874 C 0 0 0 0 0 0 1.6880 -2.1073 -2.4960 S 0 0 0 0 0 0 1.5045 -0.7031 -1.4479 C 0 0 0 0 0 0 0.5564 -0.5153 -0.4983 N 0 0 0 0 0 0 -0.1611 -1.2223 -0.3160 H 0 0 0 0 0 0 0.7237 0.7318 0.0942 C 0 0 0 0 0 0 0.0195 1.3775 1.1059 C 0 0 0 0 0 0 0.4706 2.6666 1.4644 C 0 0 0 0 0 0 1.5780 3.2636 0.8250 C 0 0 0 0 0 0 2.2840 2.5987 -0.2018 C 0 0 0 0 0 0 1.8313 1.3281 -0.5466 C 0 0 0 0 0 0 -2.7431 -4.6275 -0.0883 C 0 0 0 0 0 0 -4.0689 -5.3937 0.0953 C 0 0 0 0 0 0 -3.9644 -6.5099 1.1511 C 0 0 0 0 0 0 -2.8603 -7.5243 0.8009 C 0 0 0 0 0 0 2.0121 -9.9127 0.4803 H 0 0 0 0 0 0 3.5280 -8.1061 -0.2886 H 0 0 0 0 0 0 2.6638 -5.8662 -0.7230 H 0 0 0 0 0 0 -0.4011 -9.4526 0.8199 H 0 0 0 0 0 0 1.7555 -4.4590 -2.1590 H 0 0 0 0 0 0 2.3128 -3.6116 -0.7147 H 0 0 0 0 0 0 -0.8330 0.9333 1.6031 H 0 0 0 0 0 0 -0.0439 3.2131 2.2465 H 0 0 0 0 0 0 1.8894 4.2560 1.1307 H 0 0 0 0 0 0 3.1290 3.0746 -0.6818 H 0 0 0 0 0 0 -2.6574 -3.8853 0.7060 H 0 0 0 0 0 0 -2.7909 -4.0820 -1.0312 H 0 0 0 0 0 0 -4.8756 -4.7015 0.3390 H 0 0 0 0 0 0 -4.3419 -5.8551 -0.8549 H 0 0 0 0 0 0 -3.7397 -6.0560 2.1174 H 0 0 0 0 0 0 -4.9203 -7.0220 1.2690 H 0 0 0 0 0 0 -3.2153 -8.1832 0.0075 H 0 0 0 0 0 0 -2.6615 -8.1655 1.6606 H 0 0 0 0 0 0 2.2794 0.4116 -1.4973 N 0 3 0 0 0 0 3.0464 0.5272 -2.1471 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 26 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 45 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01168533 > 16.1607 > 0.000148971 > 1 > ZINC01168533-842 $$$$ ZINC01170309 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -0.6097 0.4573 4.2678 C 0 0 0 0 0 0 -1.6034 -0.5325 4.1452 C 0 0 0 0 0 0 -2.3741 -0.6153 2.9688 C 0 0 0 0 0 0 -2.1472 0.2789 1.8994 C 0 0 0 0 0 0 -1.1670 1.2891 2.0435 C 0 0 0 0 0 0 -0.3949 1.3713 3.2187 C 0 0 0 0 0 0 -3.0023 0.1883 0.6604 C 0 0 0 0 0 0 -4.2236 0.1333 0.8129 O 0 0 0 0 0 0 -2.4003 0.1353 -0.5607 N 0 0 0 0 0 0 -0.9975 -0.0229 -0.7250 C 0 0 0 0 0 0 -0.3753 -1.2082 -0.2654 C 0 0 0 0 0 0 1.0103 -1.3917 -0.4157 C 0 0 0 0 0 0 1.7825 -0.3911 -1.0296 C 0 0 0 0 0 0 1.1668 0.7857 -1.4948 C 0 0 0 0 0 0 -0.2249 0.9810 -1.3628 C 0 0 0 0 0 0 -0.7124 2.1602 -1.8114 N 0 0 0 0 0 0 -2.0016 2.5734 -2.1530 C 0 0 0 0 0 0 -3.1254 1.8025 -2.2000 C 0 0 0 0 0 0 -3.1846 0.3275 -1.7917 C 0 0 1 0 0 0 -4.2230 0.0780 -1.5701 H 0 0 0 0 0 0 -2.7934 -0.6416 -2.8866 C 0 0 0 0 0 0 -2.8936 -2.0099 -2.8341 C 0 0 0 0 0 0 -2.4358 -2.6594 -4.0173 C 0 0 0 0 0 0 -1.9902 -1.7786 -4.9661 C 0 0 0 0 0 0 -2.1264 -0.1304 -4.4230 S 0 0 0 0 0 0 -4.4267 2.4109 -2.6102 C 0 0 0 0 0 0 -5.4588 1.7674 -2.7968 O 0 0 0 0 0 0 -4.4932 3.9228 -2.8131 C 0 0 0 0 0 0 -3.1894 4.4413 -3.4215 C 0 0 0 0 0 0 -1.9900 4.0470 -2.5533 C 0 0 0 0 0 0 -0.0204 0.5224 5.1710 H 0 0 0 0 0 0 -1.7799 -1.2247 4.9559 H 0 0 0 0 0 0 -3.1455 -1.3683 2.8847 H 0 0 0 0 0 0 -1.0041 2.0049 1.2501 H 0 0 0 0 0 0 0.3582 2.1397 3.3176 H 0 0 0 0 0 0 -0.9613 -1.9831 0.2073 H 0 0 0 0 0 0 1.4784 -2.2982 -0.0594 H 0 0 0 0 0 0 2.8479 -0.5264 -1.1460 H 0 0 0 0 0 0 1.7818 1.5383 -1.9657 H 0 0 0 0 0 0 0.0083 2.8432 -1.9913 H 0 0 0 0 0 0 -3.2792 -2.5628 -1.9897 H 0 0 0 0 0 0 -2.4522 -3.7341 -4.1279 H 0 0 0 0 0 0 -1.5949 -1.9911 -5.9488 H 0 0 0 0 0 0 -5.3377 4.1606 -3.4602 H 0 0 0 0 0 0 -4.6821 4.3937 -1.8486 H 0 0 0 0 0 0 -3.0675 4.0297 -4.4251 H 0 0 0 0 0 0 -3.2319 5.5248 -3.5355 H 0 0 0 0 0 0 -1.0654 4.3018 -3.0741 H 0 0 0 0 0 0 -2.0053 4.6394 -1.6368 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 30 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01170309 > 19_S_9_21_18_20 > 59.3712 > 4.13522e-05 > 1 > 19_S_9_21_18_20 > 19_S_9_21_18_20 > ZINC01170309-843 $$$$ ZINC01171850 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.1116 -1.7653 3.4424 C 0 0 0 0 0 0 -0.4578 -3.0091 3.2367 O 0 0 0 0 0 0 0.5225 -3.3717 4.1379 C 0 0 0 0 0 0 0.5563 -2.8886 5.4671 C 0 0 0 0 0 0 1.5575 -3.3158 6.3559 C 0 0 0 0 0 0 2.5336 -4.2371 5.9336 C 0 0 0 0 0 0 3.5253 -4.6648 6.8407 C 0 0 0 0 0 0 4.5066 -5.5874 6.4341 C 0 0 0 0 0 0 4.4990 -6.0839 5.1181 C 0 0 0 0 0 0 3.5115 -5.6589 4.2085 C 0 0 0 0 0 0 2.5162 -4.7319 4.6039 C 0 0 0 0 0 0 1.5155 -4.2846 3.7012 C 0 0 0 0 0 0 1.4593 -4.7958 2.3170 C 0 0 0 0 0 0 1.5408 -4.0999 1.1543 C 0 0 0 0 0 0 1.3082 -4.8062 -0.1097 C 0 0 0 0 0 0 1.1393 -6.0215 -0.2097 O 0 0 0 0 0 0 1.2636 -4.0599 -1.2172 N 0 0 0 0 0 0 1.4279 -2.7357 -1.3015 C 0 0 0 0 0 0 1.3311 -2.1909 -2.4000 O 0 0 0 0 0 0 1.7255 -2.0680 -0.1583 N 0 0 0 0 0 0 1.8484 -2.6556 1.0655 C 0 0 0 0 0 0 2.2416 -1.9887 2.0295 O 0 0 0 0 0 0 1.8309 -0.6499 -0.2343 C 0 0 0 0 0 0 3.0645 -0.0300 -0.5378 C 0 0 0 0 0 0 3.1464 1.3748 -0.6056 C 0 0 0 0 0 0 2.0008 2.1610 -0.3710 C 0 0 0 0 0 0 0.7714 1.5428 -0.0676 C 0 0 0 0 0 0 0.6850 0.1397 0.0013 C 0 0 0 0 0 0 -0.4991 -0.4514 0.2932 F 0 0 0 0 0 0 -1.6874 -1.5115 2.5526 H 0 0 0 0 0 0 -1.8068 -1.8141 4.2809 H 0 0 0 0 0 0 -0.3949 -0.9598 3.6111 H 0 0 0 0 0 0 -0.1868 -2.1968 5.8312 H 0 0 0 0 0 0 1.5662 -2.9374 7.3675 H 0 0 0 0 0 0 3.5380 -4.2873 7.8528 H 0 0 0 0 0 0 5.2649 -5.9129 7.1314 H 0 0 0 0 0 0 5.2527 -6.7915 4.8040 H 0 0 0 0 0 0 3.5360 -6.0563 3.2051 H 0 0 0 0 0 0 1.2227 -5.8488 2.2635 H 0 0 0 0 0 0 1.0708 -4.5429 -2.0796 H 0 0 0 0 0 0 3.9467 -0.6271 -0.7162 H 0 0 0 0 0 0 4.0895 1.8491 -0.8369 H 0 0 0 0 0 0 2.0645 3.2384 -0.4230 H 0 0 0 0 0 0 -0.1090 2.1411 0.1130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC01171850 > -9.64305 > 7.48112e-05 > 1 > ZINC01171850-844 $$$$ ZINC01175142 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 15.3836 5.5151 2.5318 C 0 0 0 0 0 0 14.6779 6.1928 1.3540 C 0 0 0 0 0 0 13.3632 5.6771 1.2401 O 0 0 0 0 0 0 12.5569 6.1290 0.2605 C 0 0 0 0 0 0 12.8941 6.9892 -0.5551 O 0 0 0 0 0 0 11.2115 5.4832 0.2669 C 0 0 0 0 0 0 10.2652 5.8458 -0.7183 C 0 0 0 0 0 0 8.9888 5.2505 -0.7441 C 0 0 0 0 0 0 8.6428 4.2694 0.2067 C 0 0 0 0 0 0 9.5735 3.9207 1.2108 C 0 0 0 0 0 0 10.8503 4.5150 1.2344 C 0 0 0 0 0 0 7.3248 3.7380 0.1789 N 0 0 0 0 0 0 6.9240 2.4354 0.2088 C 0 0 0 0 0 0 7.9578 1.1161 0.1392 S 0 0 0 0 0 0 5.5641 2.4313 0.2745 N 0 0 0 0 0 0 4.6565 1.4356 0.3123 C 0 0 0 0 0 0 4.8663 0.2244 0.2835 O 0 0 0 0 0 0 3.2663 1.9284 0.3966 C 0 0 0 0 0 0 2.0760 1.2396 0.4546 C 0 0 0 0 0 0 1.0346 2.2185 0.5256 C 0 0 0 0 0 0 -0.3764 2.2237 0.6051 C 0 0 0 0 0 0 -1.0925 3.4405 0.6610 C 0 0 0 0 0 0 -0.4116 4.6765 0.6386 C 0 0 0 0 0 0 0.9947 4.6993 0.5597 C 0 0 0 0 0 0 1.6837 3.4777 0.5052 C 0 0 0 0 0 0 3.0473 3.2904 0.4257 O 0 0 0 0 0 0 14.8530 5.7001 3.4659 H 0 0 0 0 0 0 15.4415 4.4363 2.3853 H 0 0 0 0 0 0 16.4001 5.8924 2.6437 H 0 0 0 0 0 0 15.2286 6.0108 0.4298 H 0 0 0 0 0 0 14.6405 7.2724 1.5074 H 0 0 0 0 0 0 10.5191 6.5857 -1.4648 H 0 0 0 0 0 0 8.2860 5.5453 -1.5096 H 0 0 0 0 0 0 9.3182 3.1894 1.9645 H 0 0 0 0 0 0 11.5456 4.2155 2.0054 H 0 0 0 0 0 0 6.6133 4.4337 0.0291 H 0 0 0 0 0 0 5.0956 3.3204 0.3214 H 0 0 0 0 0 0 1.9657 0.1650 0.4471 H 0 0 0 0 0 0 -0.9101 1.2851 0.6231 H 0 0 0 0 0 0 -2.1727 3.4252 0.7216 H 0 0 0 0 0 0 -0.9694 5.6024 0.6821 H 0 0 0 0 0 0 1.5349 5.6329 0.5417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC01175142 > 9.43471 > 8.57388e-05 > 1 > ZINC01175142-845 $$$$ ZINC01175530 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.1358 6.0202 -0.3966 C 0 0 0 0 0 0 -0.2972 5.1052 0.2752 C 0 0 0 0 0 0 1.0940 5.1405 0.0566 C 0 0 0 0 0 0 1.6094 6.0959 -0.8331 C 0 0 0 0 0 0 0.7991 7.0298 -1.5247 C 0 0 0 0 0 0 -0.5929 6.9730 -1.2876 C 0 0 0 0 0 0 1.6952 7.8138 -2.3186 C 0 0 0 0 0 0 2.9628 7.3345 -2.0785 C 0 0 0 0 0 0 2.9303 6.2892 -1.1783 O 0 0 0 0 0 0 4.2687 7.7618 -2.6214 C 0 0 0 0 0 0 4.3128 8.6904 -3.4261 O 0 0 0 0 0 0 5.2987 7.0384 -2.1393 N 0 0 0 0 0 0 6.6421 7.0943 -2.3531 C 0 0 0 0 0 0 7.4858 8.1417 -3.3556 S 0 0 0 0 0 0 7.2135 6.1019 -1.6135 N 0 0 0 0 0 0 8.5919 5.8118 -1.4237 C 0 0 0 0 0 0 9.0291 4.4846 -1.6026 C 0 0 0 0 0 0 10.3751 4.1428 -1.3700 C 0 0 0 0 0 0 11.3048 5.1172 -0.9413 C 0 0 0 0 0 0 10.8536 6.4407 -0.7391 C 0 0 0 0 0 0 9.5079 6.7847 -0.9673 C 0 0 0 0 0 0 12.5985 4.7868 -0.7214 N 0 0 0 0 0 0 13.7297 5.6609 -1.0424 C 0 0 0 0 0 0 14.7279 5.7353 0.1278 C 0 0 0 0 0 0 15.1617 4.4234 0.4725 O 0 0 0 0 0 0 14.0717 3.6075 0.8891 C 0 0 0 0 0 0 13.0385 3.4730 -0.2476 C 0 0 0 0 0 0 -2.2041 5.9915 -0.2271 H 0 0 0 0 0 0 -0.7231 4.3800 0.9557 H 0 0 0 0 0 0 1.7528 4.4505 0.5602 H 0 0 0 0 0 0 -1.2462 7.6673 -1.7948 H 0 0 0 0 0 0 1.4413 8.6277 -2.9822 H 0 0 0 0 0 0 4.9560 6.3501 -1.4906 H 0 0 0 0 0 0 6.5962 5.4186 -1.2074 H 0 0 0 0 0 0 8.3431 3.7207 -1.9369 H 0 0 0 0 0 0 10.6888 3.1252 -1.5456 H 0 0 0 0 0 0 11.5272 7.2062 -0.3859 H 0 0 0 0 0 0 9.1876 7.8018 -0.7938 H 0 0 0 0 0 0 14.2351 5.2567 -1.9205 H 0 0 0 0 0 0 13.4075 6.6634 -1.3220 H 0 0 0 0 0 0 14.2764 6.2242 0.9927 H 0 0 0 0 0 0 15.5953 6.3310 -0.1571 H 0 0 0 0 0 0 13.6086 4.0319 1.7815 H 0 0 0 0 0 0 14.4516 2.6245 1.1678 H 0 0 0 0 0 0 12.1952 2.8854 0.1160 H 0 0 0 0 0 0 13.4741 2.9226 -1.0826 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01175530 > 26.1718 > 5.91654e-05 > 1 > ZINC01175530-846 $$$$ ZINC01175910 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 12.5846 -2.2250 -0.8807 C 0 0 0 0 0 0 11.1225 -2.6149 -0.8032 C 0 0 0 0 0 0 10.4976 -3.2426 -1.8984 C 0 0 0 0 0 0 9.1378 -3.6011 -1.8246 C 0 0 0 0 0 0 8.3836 -3.3419 -0.6584 C 0 0 0 0 0 0 9.0184 -2.7040 0.4301 C 0 0 0 0 0 0 10.3780 -2.3434 0.3613 C 0 0 0 0 0 0 6.9609 -3.7171 -0.5803 C 0 0 0 0 0 0 6.4880 -5.0588 -0.6255 C 0 0 0 0 0 0 7.3524 -6.1735 -0.7185 C 0 0 0 0 0 0 6.8232 -7.4780 -0.7606 C 0 0 0 0 0 0 5.4310 -7.6809 -0.7071 C 0 0 0 0 0 0 4.5588 -6.5799 -0.6066 C 0 0 0 0 0 0 5.0848 -5.2697 -0.5629 C 0 0 0 0 0 0 4.2677 -4.1139 -0.4527 C 0 0 0 0 0 0 2.5730 -2.6456 -0.2731 C 0 0 0 0 0 0 1.3563 -1.9743 -0.1664 C 0 0 0 0 0 0 1.4151 -0.5631 -0.0605 C 0 0 0 0 0 0 2.6652 0.1103 -0.1023 C 0 0 0 0 0 0 3.8858 -0.5869 -0.2188 C 0 0 0 0 0 0 3.7991 -1.9718 -0.2978 C 0 0 0 0 0 0 4.7967 -2.9047 -0.4090 N 0 0 0 0 0 0 6.1080 -2.6660 -0.4672 N 0 0 0 0 0 0 0.1854 0.1459 0.0524 N 0 0 0 0 0 0 -0.0337 1.2866 0.7294 C 0 0 0 0 0 0 0.8307 1.8676 1.3778 O 0 0 0 0 0 0 -1.4499 1.8426 0.6857 C 0 0 0 0 0 0 12.6849 -1.2127 -1.2731 H 0 0 0 0 0 0 13.0508 -2.2582 0.1046 H 0 0 0 0 0 0 13.1360 -2.9019 -1.5341 H 0 0 0 0 0 0 11.0588 -3.4487 -2.7993 H 0 0 0 0 0 0 8.6725 -4.0786 -2.6749 H 0 0 0 0 0 0 8.4603 -2.4886 1.3298 H 0 0 0 0 0 0 10.8468 -1.8565 1.2051 H 0 0 0 0 0 0 8.4254 -6.0442 -0.7526 H 0 0 0 0 0 0 7.4897 -8.3272 -0.8319 H 0 0 0 0 0 0 5.0361 -8.6876 -0.7394 H 0 0 0 0 0 0 3.4959 -6.7630 -0.5620 H 0 0 0 0 0 0 0.4136 -2.5020 -0.1428 H 0 0 0 0 0 0 2.7079 1.1904 -0.0411 H 0 0 0 0 0 0 4.8334 -0.0661 -0.2410 H 0 0 0 0 0 0 -0.6354 -0.2718 -0.3591 H 0 0 0 0 0 0 -1.7632 2.0258 -0.3421 H 0 0 0 0 0 0 -2.1514 1.1513 1.1526 H 0 0 0 0 0 0 -1.5009 2.7890 1.2259 H 0 0 0 0 0 0 2.9299 -4.0094 -0.3745 N 0 3 0 0 0 0 2.3009 -4.8010 -0.3839 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 23 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 22 1 0 0 0 15 46 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC01175910 > 58.8795 > 8.03184e-05 > 1 > ZINC01175910-847 $$$$ ZINC01175930 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.4980 -5.3576 -5.1050 C 0 0 0 0 0 0 1.5347 -4.8792 -4.1155 N 0 0 0 0 0 0 0.7328 -3.7412 -4.5606 C 0 0 0 0 0 0 1.4097 -5.4321 -2.8810 C 0 0 0 0 0 0 2.0054 -6.6811 -2.5804 C 0 0 0 0 0 0 1.8930 -7.2461 -1.2958 C 0 0 0 0 0 0 1.1865 -6.5687 -0.2844 C 0 0 0 0 0 0 0.5702 -5.3357 -0.5740 C 0 0 0 0 0 0 0.6855 -4.7719 -1.8588 C 0 0 0 0 0 0 1.1202 -7.1164 1.0170 N 0 0 0 0 0 0 0.6212 -8.3740 1.3089 C 0 0 0 0 0 0 0.6804 -8.5570 2.6611 C 0 0 0 0 0 0 1.2381 -7.3785 3.2283 C 0 0 0 0 0 0 1.5295 -6.5168 2.2077 C 0 0 0 0 0 0 2.0864 -5.1964 2.2436 C 0 0 0 0 0 0 3.1963 -4.6636 1.6726 C 0 0 0 0 0 0 4.1990 -5.4623 0.9491 C 0 0 0 0 0 0 4.2124 -6.6891 0.8660 O 0 0 0 0 0 0 5.1798 -4.7839 0.3461 N 0 0 0 0 0 0 5.3740 -3.4614 0.3600 C 0 0 0 0 0 0 6.3354 -2.9918 -0.2465 O 0 0 0 0 0 0 4.5029 -2.7090 1.0791 N 0 0 0 0 0 0 3.4348 -3.2121 1.7582 C 0 0 0 0 0 0 2.7004 -2.4662 2.4181 O 0 0 0 0 0 0 4.6615 -1.2950 1.0304 C 0 0 0 0 0 0 5.4753 -0.6241 1.9713 C 0 0 0 0 0 0 5.6184 0.7758 1.9034 C 0 0 0 0 0 0 4.9514 1.5060 0.8994 C 0 0 0 0 0 0 4.1398 0.8367 -0.0381 C 0 0 0 0 0 0 3.9939 -0.5617 0.0261 C 0 0 0 0 0 0 3.2118 -1.2034 -0.8757 F 0 0 0 0 0 0 2.1513 -6.2882 -5.5559 H 0 0 0 0 0 0 2.6580 -4.6357 -5.9068 H 0 0 0 0 0 0 3.4699 -5.5389 -4.6439 H 0 0 0 0 0 0 -0.3156 -3.8766 -4.2912 H 0 0 0 0 0 0 1.0909 -2.8193 -4.1004 H 0 0 0 0 0 0 0.7674 -3.6113 -5.6429 H 0 0 0 0 0 0 2.5598 -7.2283 -3.3268 H 0 0 0 0 0 0 2.3748 -8.1878 -1.0763 H 0 0 0 0 0 0 0.0187 -4.8131 0.1936 H 0 0 0 0 0 0 0.2178 -3.8157 -2.0357 H 0 0 0 0 0 0 0.2571 -9.0195 0.5224 H 0 0 0 0 0 0 0.3521 -9.4416 3.1876 H 0 0 0 0 0 0 1.4196 -7.1878 4.2762 H 0 0 0 0 0 0 1.4276 -4.5088 2.7548 H 0 0 0 0 0 0 5.8500 -5.3296 -0.1707 H 0 0 0 0 0 0 5.9891 -1.1777 2.7434 H 0 0 0 0 0 0 6.2405 1.2898 2.6223 H 0 0 0 0 0 0 5.0617 2.5797 0.8479 H 0 0 0 0 0 0 3.6264 1.3917 -0.8089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 23 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 M END > ZINC01175930 > -18.6172 > 0.000122824 > 1 > ZINC01175930-848 $$$$ ZINC01176657 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 8.4500 -8.8084 -0.6218 C 0 0 0 0 0 0 9.3973 -9.8518 -0.6505 C 0 0 0 0 0 0 10.5772 -9.7526 0.1095 C 0 0 0 0 0 0 10.8101 -8.6106 0.8981 C 0 0 0 0 0 0 9.8633 -7.5665 0.9275 C 0 0 0 0 0 0 8.6744 -7.6572 0.1667 C 0 0 0 0 0 0 7.6811 -6.5816 0.1863 C 0 0 0 0 0 0 6.5223 -6.5495 -0.4919 N 0 0 0 0 0 0 5.9716 -5.3385 -0.1254 C 0 0 0 0 0 0 4.7685 -4.6906 -0.4763 C 0 0 0 0 0 0 4.4474 -3.4166 0.0666 C 0 0 0 0 0 0 5.3532 -2.7889 0.9575 C 0 0 0 0 0 0 6.5603 -3.4213 1.3186 C 0 0 0 0 0 0 6.8405 -4.6812 0.7698 C 0 0 0 0 0 0 7.9433 -5.4857 0.9696 O 0 0 0 0 0 0 3.2604 -2.6994 -0.2525 N 0 0 0 0 0 0 2.1434 -3.1077 -0.8813 C 0 0 0 0 0 0 1.9074 -4.2642 -1.2251 O 0 0 0 0 0 0 1.1068 -2.0365 -1.0574 C 0 0 0 0 0 0 1.4743 -0.7069 -1.3725 C 0 0 0 0 0 0 0.4854 0.2802 -1.5520 C 0 0 0 0 0 0 -0.8774 -0.0491 -1.4312 C 0 0 0 0 0 0 -1.2532 -1.3792 -1.1095 C 0 0 0 0 0 0 -0.2616 -2.3643 -0.9438 C 0 0 0 0 0 0 -2.5749 -1.7339 -0.9643 O 0 0 0 0 0 0 -3.4653 -0.6353 -0.8047 C 0 0 0 0 0 0 -3.1388 0.4461 -1.8465 C 0 0 0 0 0 0 -1.8198 0.9342 -1.6273 O 0 0 0 0 0 0 11.4872 -10.7536 0.0824 F 0 0 0 0 0 0 7.5453 -8.8908 -1.2077 H 0 0 0 0 0 0 9.2214 -10.7296 -1.2545 H 0 0 0 0 0 0 11.7174 -8.5395 1.4797 H 0 0 0 0 0 0 10.0556 -6.6961 1.5376 H 0 0 0 0 0 0 4.1115 -5.2014 -1.1642 H 0 0 0 0 0 0 5.1291 -1.8184 1.3794 H 0 0 0 0 0 0 7.2580 -2.9587 1.9997 H 0 0 0 0 0 0 3.2205 -1.7422 0.0567 H 0 0 0 0 0 0 2.5123 -0.4352 -1.4999 H 0 0 0 0 0 0 0.7681 1.2927 -1.8003 H 0 0 0 0 0 0 -0.5549 -3.3800 -0.7173 H 0 0 0 0 0 0 -4.4884 -0.9892 -0.9316 H 0 0 0 0 0 0 -3.3838 -0.2363 0.2074 H 0 0 0 0 0 0 -3.2235 0.0477 -2.8586 H 0 0 0 0 0 0 -3.8407 1.2762 -1.7659 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01176657 > 24.0249 > 9.73918e-05 > 1 > ZINC01176657-849 $$$$ ZINC01177023 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.4751 0.6944 2.2968 C 0 0 0 0 0 0 -1.5310 2.2048 2.3998 C 0 0 0 0 0 0 -2.5483 2.8248 3.1536 C 0 0 0 0 0 0 -2.6028 4.2287 3.2434 C 0 0 0 0 0 0 -1.6398 5.0167 2.5847 C 0 0 0 0 0 0 -0.6043 4.4020 1.8446 C 0 0 0 0 0 0 -0.5681 2.9956 1.7390 C 0 0 0 0 0 0 0.3534 5.1559 1.1148 N 0 0 0 0 0 0 1.1388 6.1803 1.5413 C 0 0 0 0 0 0 1.2694 6.7411 3.1136 S 0 0 0 0 0 0 1.8598 6.6270 0.4824 N 0 0 0 0 0 0 2.7987 7.6598 0.4426 C 0 0 0 0 0 0 2.6331 8.9675 0.6818 C 0 0 0 0 0 0 3.8250 9.6137 0.4736 N 0 0 0 0 0 0 4.7556 8.6523 0.0534 N 0 0 0 0 0 0 4.1615 7.4372 0.0059 C 0 0 0 0 0 0 4.6592 6.3718 -0.3613 O 0 0 0 0 0 0 6.0369 8.9961 -0.4696 C 0 0 0 0 0 0 6.2004 10.1813 -1.2231 C 0 0 0 0 0 0 7.4666 10.5375 -1.7269 C 0 0 0 0 0 0 8.5808 9.7132 -1.4798 C 0 0 0 0 0 0 8.4276 8.5321 -0.7291 C 0 0 0 0 0 0 7.1618 8.1753 -0.2248 C 0 0 0 0 0 0 4.3734 10.5490 1.4525 C 0 0 0 0 0 0 1.3785 9.7366 1.0506 C 0 0 0 0 0 0 -2.0313 0.3553 1.4227 H 0 0 0 0 0 0 -0.4450 0.3486 2.2057 H 0 0 0 0 0 0 -1.9075 0.2270 3.1820 H 0 0 0 0 0 0 -3.2916 2.2288 3.6636 H 0 0 0 0 0 0 -3.3843 4.7043 3.8177 H 0 0 0 0 0 0 -1.6991 6.0934 2.6547 H 0 0 0 0 0 0 0.2084 2.5170 1.1601 H 0 0 0 0 0 0 0.5120 4.8232 0.1790 H 0 0 0 0 0 0 1.8866 6.0450 -0.3382 H 0 0 0 0 0 0 5.3512 10.8177 -1.4257 H 0 0 0 0 0 0 7.5822 11.4424 -2.3058 H 0 0 0 0 0 0 9.5522 9.9849 -1.8677 H 0 0 0 0 0 0 9.2807 7.8967 -0.5397 H 0 0 0 0 0 0 7.0593 7.2661 0.3509 H 0 0 0 0 0 0 4.8972 11.3656 0.9560 H 0 0 0 0 0 0 3.5842 10.9873 2.0640 H 0 0 0 0 0 0 5.0729 10.0518 2.1264 H 0 0 0 0 0 0 0.5178 9.3366 0.5144 H 0 0 0 0 0 0 1.1818 9.6590 2.1196 H 0 0 0 0 0 0 1.4742 10.7923 0.7967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01177023 > 37.3433 > 0.000106586 > 1 > ZINC01177023-850 $$$$ ZINC01177665 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 7.2625 8.8642 2.8136 C 0 0 0 0 0 0 8.1635 8.1006 2.0308 O 0 0 0 0 0 0 7.7016 7.0551 1.3191 C 0 0 0 0 0 0 6.5089 6.7339 1.2969 O 0 0 0 0 0 0 8.7787 6.3370 0.5545 C 0 0 0 0 0 0 10.0229 6.9863 0.3459 C 0 0 0 0 0 0 11.0512 6.3749 -0.3942 C 0 0 0 0 0 0 10.8506 5.1023 -0.9512 C 0 0 0 0 0 0 9.6284 4.4381 -0.7537 C 0 0 0 0 0 0 8.5976 5.0240 0.0200 C 0 0 0 0 0 0 7.3551 4.3389 0.1821 N 0 0 0 0 0 0 7.1038 3.0745 0.6239 C 0 0 0 0 0 0 8.2708 1.9732 1.1137 S 0 0 0 0 0 0 5.7520 2.9163 0.6219 N 0 0 0 0 0 0 4.9535 1.8855 0.9607 C 0 0 0 0 0 0 5.2902 0.7760 1.3710 O 0 0 0 0 0 0 3.5176 2.1905 0.7930 C 0 0 0 0 0 0 2.4053 1.4139 1.0271 C 0 0 0 0 0 0 1.2657 2.2135 0.6952 C 0 0 0 0 0 0 -0.1395 2.0619 0.6941 C 0 0 0 0 0 0 -0.9802 3.1199 0.2814 C 0 0 0 0 0 0 -0.4322 4.3510 -0.1383 C 0 0 0 0 0 0 0.9653 4.5281 -0.1467 C 0 0 0 0 0 0 1.7794 3.4626 0.2674 C 0 0 0 0 0 0 3.1562 3.4385 0.3297 O 0 0 0 0 0 0 6.7798 8.2417 3.5682 H 0 0 0 0 0 0 7.7991 9.6637 3.3240 H 0 0 0 0 0 0 6.4908 9.3158 2.1888 H 0 0 0 0 0 0 10.2057 7.9750 0.7416 H 0 0 0 0 0 0 11.9913 6.8872 -0.5425 H 0 0 0 0 0 0 11.6330 4.6315 -1.5288 H 0 0 0 0 0 0 9.4923 3.4613 -1.1958 H 0 0 0 0 0 0 6.5627 4.9649 0.1569 H 0 0 0 0 0 0 5.1941 3.6942 0.3102 H 0 0 0 0 0 0 2.4090 0.3974 1.3924 H 0 0 0 0 0 0 -0.5718 1.1252 1.0130 H 0 0 0 0 0 0 -2.0538 2.9859 0.2871 H 0 0 0 0 0 0 -1.0843 5.1550 -0.4523 H 0 0 0 0 0 0 1.4068 5.4604 -0.4632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 M END > ZINC01177665 > 17.1465 > 0.000103985 > 1 > ZINC01177665-851 $$$$ ZINC01177675 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.7972 -0.0424 4.2972 C 0 0 0 0 0 0 -0.8255 0.8225 3.5214 C 0 0 0 0 0 0 -0.9789 2.2237 3.5104 C 0 0 0 0 0 0 -0.0718 3.0293 2.7958 C 0 0 0 0 0 0 1.0094 2.4406 2.1012 C 0 0 0 0 0 0 1.1473 1.0371 2.0973 C 0 0 0 0 0 0 0.2395 0.2316 2.8117 C 0 0 0 0 0 0 1.9145 3.2080 1.3199 N 0 0 0 0 0 0 2.6197 4.3157 1.6718 C 0 0 0 0 0 0 2.6999 4.9959 3.1997 S 0 0 0 0 0 0 3.3117 4.7375 0.5837 N 0 0 0 0 0 0 4.1708 5.8323 0.4693 C 0 0 0 0 0 0 3.9066 7.1378 0.6139 C 0 0 0 0 0 0 5.0477 7.8549 0.3591 N 0 0 0 0 0 0 6.0497 6.9383 0.0085 N 0 0 0 0 0 0 5.5484 5.6819 0.0489 C 0 0 0 0 0 0 6.1262 4.6332 -0.2411 O 0 0 0 0 0 0 7.3042 7.3389 -0.5387 C 0 0 0 0 0 0 7.3821 8.4760 -1.3754 C 0 0 0 0 0 0 8.6204 8.8890 -1.9044 C 0 0 0 0 0 0 9.7920 8.1704 -1.5994 C 0 0 0 0 0 0 9.7241 7.0380 -0.7657 C 0 0 0 0 0 0 8.4862 6.6244 -0.2362 C 0 0 0 0 0 0 5.5199 8.8964 1.2679 C 0 0 0 0 0 0 2.5961 7.8351 0.9270 C 0 0 0 0 0 0 -2.7881 0.4119 4.3223 H 0 0 0 0 0 0 -1.8912 -1.0290 3.8427 H 0 0 0 0 0 0 -1.4507 -0.1678 5.3233 H 0 0 0 0 0 0 -1.7913 2.6892 4.0494 H 0 0 0 0 0 0 -0.2087 4.1011 2.7892 H 0 0 0 0 0 0 1.9578 0.5684 1.5587 H 0 0 0 0 0 0 0.3663 -0.8413 2.8136 H 0 0 0 0 0 0 2.1026 2.8218 0.4105 H 0 0 0 0 0 0 3.3865 4.1015 -0.1927 H 0 0 0 0 0 0 6.4886 9.0307 -1.6227 H 0 0 0 0 0 0 8.6708 9.7562 -2.5469 H 0 0 0 0 0 0 10.7422 8.4857 -2.0065 H 0 0 0 0 0 0 10.6215 6.4835 -0.5317 H 0 0 0 0 0 0 8.4493 5.7537 0.4033 H 0 0 0 0 0 0 5.9835 9.7123 0.7137 H 0 0 0 0 0 0 4.6972 9.3171 1.8468 H 0 0 0 0 0 0 6.2514 8.5027 1.9754 H 0 0 0 0 0 0 1.7704 7.3340 0.4218 H 0 0 0 0 0 0 2.4008 7.8204 1.9990 H 0 0 0 0 0 0 2.6138 8.8739 0.5973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01177675 > 35.5887 > 6.81587e-05 > 1 > ZINC01177675-852 $$$$ ZINC01178447 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -1.4757 1.8209 0.7093 C 0 0 0 0 0 0 -0.0567 1.2715 0.7460 C 0 0 0 0 0 0 0.8076 1.8548 1.3924 O 0 0 0 0 0 0 0.1658 0.1346 0.0639 N 0 0 0 0 0 0 1.3989 -0.5673 -0.0550 C 0 0 0 0 0 0 2.6447 0.1139 -0.1025 C 0 0 0 0 0 0 3.8692 -0.5758 -0.2238 C 0 0 0 0 0 0 3.7909 -1.9612 -0.3015 C 0 0 0 0 0 0 2.5689 -2.6426 -0.2715 C 0 0 0 0 0 0 1.3484 -1.9788 -0.1603 C 0 0 0 0 0 0 4.2719 -4.1006 -0.4568 C 0 0 0 0 0 0 4.7941 -2.8882 -0.4160 N 0 0 0 0 0 0 6.1039 -2.6420 -0.4792 N 0 0 0 0 0 0 6.9627 -3.6879 -0.5945 C 0 0 0 0 0 0 6.4975 -5.0325 -0.6371 C 0 0 0 0 0 0 5.0957 -5.2514 -0.5692 C 0 0 0 0 0 0 4.5770 -6.5646 -0.6100 C 0 0 0 0 0 0 5.4551 -7.6607 -0.7129 C 0 0 0 0 0 0 6.8458 -7.4500 -0.7715 C 0 0 0 0 0 0 7.3679 -6.1425 -0.7323 C 0 0 0 0 0 0 8.3833 -3.3018 -0.6787 C 0 0 0 0 0 0 9.0149 -2.6475 0.4032 C 0 0 0 0 0 0 10.3710 -2.2724 0.3265 C 0 0 0 0 0 0 11.1121 -2.5444 -0.8378 C 0 0 0 0 0 0 10.4945 -3.1900 -1.9245 C 0 0 0 0 0 0 9.1382 -3.5637 -1.8448 C 0 0 0 0 0 0 12.7706 -2.0865 -0.9338 Cl 0 0 0 0 0 0 -1.7933 2.0071 -0.3167 H 0 0 0 0 0 0 -2.1724 1.1243 1.1754 H 0 0 0 0 0 0 -1.5295 2.7648 1.2537 H 0 0 0 0 0 0 -0.6544 -0.2862 -0.3459 H 0 0 0 0 0 0 2.6805 1.1943 -0.0417 H 0 0 0 0 0 0 4.8129 -0.0483 -0.2500 H 0 0 0 0 0 0 0.4090 -2.5122 -0.1323 H 0 0 0 0 0 0 3.5153 -6.7539 -0.5614 H 0 0 0 0 0 0 5.0656 -8.6696 -0.7430 H 0 0 0 0 0 0 7.5164 -8.2959 -0.8444 H 0 0 0 0 0 0 8.4400 -6.0090 -0.7701 H 0 0 0 0 0 0 8.4578 -2.4299 1.3032 H 0 0 0 0 0 0 10.8467 -1.7742 1.1594 H 0 0 0 0 0 0 11.0650 -3.3946 -2.8194 H 0 0 0 0 0 0 8.6770 -4.0540 -2.6902 H 0 0 0 0 0 0 2.9338 -4.0041 -0.3735 N 0 3 0 0 0 0 2.3090 -4.7994 -0.3799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 34 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 43 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC01178447 > 60.7157 > 0.000104172 > 1 > ZINC01178447-853 $$$$ ZINC01178512 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.3802 3.4114 -1.6484 C 0 0 0 0 0 0 3.2635 2.9156 -0.9243 O 0 0 0 0 0 0 3.3460 1.6573 -0.3639 C 0 0 0 0 0 0 4.3477 0.7209 -0.7278 C 0 0 0 0 0 0 4.3733 -0.5681 -0.1598 C 0 0 0 0 0 0 5.3739 -1.4908 -0.5305 C 0 0 0 0 0 0 5.3964 -2.7771 0.0430 C 0 0 0 0 0 0 4.4201 -3.1448 0.9890 C 0 0 0 0 0 0 3.4185 -2.2275 1.3618 C 0 0 0 0 0 0 3.3912 -0.9398 0.7874 C 0 0 0 0 0 0 2.3930 -0.0181 1.1533 C 0 0 0 0 0 0 2.3608 1.2753 0.5834 C 0 0 0 0 0 0 1.2845 2.2300 1.0149 C 0 0 0 0 0 0 1.5788 3.3234 1.4937 O 0 0 0 0 0 0 0.0456 1.7324 0.8074 N 0 0 0 0 0 0 -1.1920 2.2215 1.0989 C 0 0 0 0 0 0 -1.6011 3.6135 1.9380 S 0 0 0 0 0 0 -2.1134 1.3533 0.6013 N 0 0 0 0 0 0 -3.5625 1.5031 0.7339 C 0 0 0 0 0 0 -4.3134 0.4491 -0.0582 C 0 0 0 0 0 0 -4.2435 0.4111 -1.4638 C 0 0 0 0 0 0 -4.9645 -0.5809 -2.1485 C 0 0 0 0 0 0 -5.7361 -1.4876 -1.4019 C 0 0 0 0 0 0 -5.8153 -1.4519 -0.0584 N 0 0 0 0 0 0 -5.1273 -0.4973 0.5955 C 0 0 0 0 0 0 4.2115 4.4604 -1.8919 H 0 0 0 0 0 0 5.2975 3.3537 -1.0607 H 0 0 0 0 0 0 4.5160 2.8740 -2.5875 H 0 0 0 0 0 0 5.1058 0.9710 -1.4536 H 0 0 0 0 0 0 6.1295 -1.2175 -1.2528 H 0 0 0 0 0 0 6.1653 -3.4811 -0.2410 H 0 0 0 0 0 0 4.4410 -4.1308 1.4306 H 0 0 0 0 0 0 2.6764 -2.5190 2.0908 H 0 0 0 0 0 0 1.6574 -0.2981 1.8941 H 0 0 0 0 0 0 0.0820 0.8441 0.3425 H 0 0 0 0 0 0 -1.8063 0.5280 0.1134 H 0 0 0 0 0 0 -3.8418 1.4458 1.7878 H 0 0 0 0 0 0 -3.8727 2.4865 0.3752 H 0 0 0 0 0 0 -3.6469 1.1291 -2.0079 H 0 0 0 0 0 0 -4.9368 -0.6448 -3.2262 H 0 0 0 0 0 0 -6.3042 -2.2617 -1.8967 H 0 0 0 0 0 0 -5.2195 -0.4975 1.6718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 M END > ZINC01178512 > -4.5678 > 0.000120718 > 1 > ZINC01178512-854 $$$$ ZINC01181709 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.7604 -4.8286 -0.5630 C 0 0 0 0 0 0 -4.9134 -3.6836 -0.0492 C 0 0 0 0 0 0 -5.3281 -2.8734 0.9587 C 0 0 0 0 0 0 -4.5331 -1.6732 1.4840 C 0 0 0 0 0 0 -3.4484 -1.3307 0.4562 C 0 0 2 0 0 0 -3.9419 -0.9396 -0.4364 H 0 0 0 0 0 0 -2.6807 -2.5823 0.1066 C 0 0 1 0 0 0 -2.4230 -3.1228 1.0201 H 0 0 0 0 0 0 -3.5595 -3.5020 -0.7499 C 0 0 0 0 0 0 -1.3692 -2.0014 -0.3974 C 0 0 0 0 0 0 -0.6121 -2.6209 -1.1447 O 0 0 0 0 0 0 -1.1966 -0.7640 0.1150 N 0 0 0 0 0 0 -2.3174 -0.3566 0.7483 C 0 0 0 0 0 0 -2.4607 0.6344 1.4644 O 0 0 0 0 0 0 0.0017 0.0117 -0.0033 C 0 0 0 0 0 0 1.2719 -0.5867 0.1762 C 0 0 0 0 0 0 2.4464 0.1775 0.0493 C 0 0 0 0 0 0 2.3687 1.5502 -0.2507 C 0 0 0 0 0 0 1.1093 2.1707 -0.4188 C 0 0 0 0 0 0 -0.0632 1.3934 -0.3070 C 0 0 0 0 0 0 1.0021 3.6302 -0.7539 C 0 0 0 0 0 0 0.1017 4.0372 -1.4851 O 0 0 0 0 0 0 1.9091 4.4040 -0.1386 N 0 0 0 0 0 0 2.1473 5.8034 -0.2277 C 0 0 0 0 0 0 1.3204 6.7089 -0.9384 C 0 0 0 0 0 0 1.6311 8.0825 -0.9686 C 0 0 0 0 0 0 2.7652 8.5672 -0.2910 C 0 0 0 0 0 0 3.5895 7.6748 0.4193 C 0 0 0 0 0 0 3.2830 6.3009 0.4522 C 0 0 0 0 0 0 4.3168 5.2288 1.3322 Cl 0 0 0 0 0 0 -5.2358 -5.7760 -0.4357 H 0 0 0 0 0 0 -6.7109 -4.8944 -0.0324 H 0 0 0 0 0 0 -5.9735 -4.6949 -1.6239 H 0 0 0 0 0 0 -6.2810 -3.0552 1.4362 H 0 0 0 0 0 0 -5.2017 -0.8217 1.6171 H 0 0 0 0 0 0 -4.1060 -1.9072 2.4601 H 0 0 0 0 0 0 -3.7110 -3.0930 -1.7498 H 0 0 0 0 0 0 -3.0700 -4.4697 -0.8681 H 0 0 0 0 0 0 1.3596 -1.6400 0.4029 H 0 0 0 0 0 0 3.4100 -0.2950 0.1747 H 0 0 0 0 0 0 3.2841 2.1133 -0.3642 H 0 0 0 0 0 0 -1.0194 1.8772 -0.4557 H 0 0 0 0 0 0 2.5442 3.9048 0.4651 H 0 0 0 0 0 0 0.4387 6.3810 -1.4673 H 0 0 0 0 0 0 0.9939 8.7644 -1.5137 H 0 0 0 0 0 0 3.0016 9.6214 -0.3152 H 0 0 0 0 0 0 4.4604 8.0431 0.9414 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 M END > ZINC01181709 > 5_R_13_7_4_6 > 7_R_10_5_9_8 > 43.1261 > 9.92551e-05 > 1 > 5_R_13_7_4_6 > 7_R_10_5_9_8 > 5_R_13_7_4_6 > 7_R_10_5_9_8 > ZINC01181709-855 $$$$ ZINC01181710 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 7.4374 0.3386 2.9638 C 0 0 0 0 0 0 6.2062 0.1424 2.1047 C 0 0 0 0 0 0 5.7307 -1.0697 1.7768 C 0 0 0 0 0 0 4.4453 -1.2425 0.9948 C 0 0 0 0 0 0 4.2602 -0.1363 -0.0710 C 0 0 2 0 0 0 4.7467 -0.4578 -0.9927 H 0 0 0 0 0 0 4.7914 1.2605 0.3023 C 0 0 2 0 0 0 5.5121 1.5700 -0.4555 H 0 0 0 0 0 0 5.4566 1.3964 1.6942 C 0 0 0 0 0 0 3.5564 2.1434 0.1520 C 0 0 0 0 0 0 3.5959 3.3528 0.3816 O 0 0 0 0 0 0 2.4860 1.4345 -0.2463 N 0 0 0 0 0 0 2.7933 0.1342 -0.3932 C 0 0 0 0 0 0 2.0348 -0.7670 -0.7527 O 0 0 0 0 0 0 1.1830 1.9871 -0.4594 C 0 0 0 0 0 0 1.0124 3.1493 -1.2481 C 0 0 0 0 0 0 -0.2694 3.6946 -1.4466 C 0 0 0 0 0 0 -1.3964 3.0823 -0.8669 C 0 0 0 0 0 0 -1.2480 1.9115 -0.0877 C 0 0 0 0 0 0 0.0429 1.3811 0.1211 C 0 0 0 0 0 0 -2.4339 1.2495 0.5521 C 0 0 0 0 0 0 -2.3266 0.7022 1.6475 O 0 0 0 0 0 0 -3.5435 1.2613 -0.2020 N 0 0 0 0 0 0 -4.8531 0.7761 0.0672 C 0 0 0 0 0 0 -5.2057 0.0314 1.2204 C 0 0 0 0 0 0 -6.5297 -0.4134 1.4026 C 0 0 0 0 0 0 -7.5135 -0.1230 0.4392 C 0 0 0 0 0 0 -7.1706 0.6138 -0.7097 C 0 0 0 0 0 0 -5.8483 1.0606 -0.8962 C 0 0 0 0 0 0 -5.4586 1.9661 -2.3177 Cl 0 0 0 0 0 0 7.9040 -0.6140 3.2170 H 0 0 0 0 0 0 8.1744 0.9470 2.4389 H 0 0 0 0 0 0 7.1734 0.8448 3.8928 H 0 0 0 0 0 0 6.2254 -1.9680 2.1195 H 0 0 0 0 0 0 3.6155 -1.2618 1.7039 H 0 0 0 0 0 0 4.4553 -2.2174 0.5055 H 0 0 0 0 0 0 6.1434 2.2440 1.6756 H 0 0 0 0 0 0 4.7207 1.6181 2.4695 H 0 0 0 0 0 0 1.8644 3.6395 -1.6978 H 0 0 0 0 0 0 -0.3853 4.5909 -2.0386 H 0 0 0 0 0 0 -2.3687 3.5300 -1.0152 H 0 0 0 0 0 0 0.1476 0.4949 0.7329 H 0 0 0 0 0 0 -3.4357 1.7129 -1.0973 H 0 0 0 0 0 0 -4.4823 -0.2178 1.9815 H 0 0 0 0 0 0 -6.7879 -0.9807 2.2856 H 0 0 0 0 0 0 -8.5286 -0.4655 0.5808 H 0 0 0 0 0 0 -7.9225 0.8381 -1.4518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 M END > ZINC01181710 > 5_R_13_7_4_6 > 7_S_10_5_9_8 > 38.4958 > 8.36341e-05 > 1 > 5_R_13_7_4_6 > 7_S_10_5_9_8 > 5_R_13_7_4_6 > 7_S_10_5_9_8 > ZINC01181710-856 $$$$ ZINC01181711 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 10.9930 1.1207 -3.0016 C 0 0 0 0 0 0 10.9624 1.3701 -1.5089 C 0 0 0 0 0 0 10.4444 0.4979 -0.6308 C 0 0 0 0 0 0 10.4980 0.7466 0.8631 C 0 0 0 0 0 0 10.3180 2.2438 1.2291 C 0 0 1 0 0 0 10.7223 2.4231 2.2258 H 0 0 0 0 0 0 10.9110 3.2564 0.2185 C 0 0 1 0 0 0 11.5920 3.9400 0.7261 H 0 0 0 0 0 0 11.6270 2.6418 -1.0134 C 0 0 0 0 0 0 9.6838 4.0728 -0.1914 C 0 0 0 0 0 0 9.7656 4.9964 -1.0028 O 0 0 0 0 0 0 8.5745 3.6661 0.4438 N 0 0 0 0 0 0 8.8412 2.6417 1.2679 C 0 0 0 0 0 0 8.0393 2.0709 2.0090 O 0 0 0 0 0 0 7.2734 4.2281 0.2453 C 0 0 0 0 0 0 7.0745 5.6275 0.3048 C 0 0 0 0 0 0 5.7948 6.1748 0.0983 C 0 0 0 0 0 0 4.6981 5.3319 -0.1622 C 0 0 0 0 0 0 4.8745 3.9294 -0.2107 C 0 0 0 0 0 0 6.1643 3.3898 -0.0200 C 0 0 0 0 0 0 3.7224 3.0117 -0.5008 C 0 0 0 0 0 0 3.8949 1.9781 -1.1435 O 0 0 0 0 0 0 2.5622 3.3933 0.0545 N 0 0 0 0 0 0 1.2642 2.8167 -0.0199 C 0 0 0 0 0 0 0.9765 1.5790 -0.6478 C 0 0 0 0 0 0 -0.3411 1.0816 -0.6698 C 0 0 0 0 0 0 -1.3832 1.8098 -0.0664 C 0 0 0 0 0 0 -1.1053 3.0383 0.5611 C 0 0 0 0 0 0 0.2104 3.5396 0.5855 C 0 0 0 0 0 0 0.5196 5.0539 1.3624 Cl 0 0 0 0 0 0 10.4989 0.1836 -3.2602 H 0 0 0 0 0 0 10.4842 1.9275 -3.5305 H 0 0 0 0 0 0 12.0225 1.0724 -3.3574 H 0 0 0 0 0 0 10.0171 -0.4380 -0.9644 H 0 0 0 0 0 0 11.4557 0.3806 1.2340 H 0 0 0 0 0 0 9.7338 0.1367 1.3486 H 0 0 0 0 0 0 11.6721 3.3698 -1.8258 H 0 0 0 0 0 0 12.6627 2.4074 -0.7662 H 0 0 0 0 0 0 7.9039 6.2935 0.4971 H 0 0 0 0 0 0 5.6579 7.2461 0.1314 H 0 0 0 0 0 0 3.7285 5.7751 -0.3383 H 0 0 0 0 0 0 6.2928 2.3169 -0.0760 H 0 0 0 0 0 0 2.6166 4.2443 0.5929 H 0 0 0 0 0 0 1.7457 0.9861 -1.1184 H 0 0 0 0 0 0 -0.5495 0.1367 -1.1513 H 0 0 0 0 0 0 -2.3934 1.4263 -0.0841 H 0 0 0 0 0 0 -1.9022 3.5999 1.0259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 M END > ZINC01181711 > 5_S_13_7_4_6 > 7_R_10_5_9_8 > 38.0254 > 9.0653e-05 > 1 > 5_S_13_7_4_6 > 7_R_10_5_9_8 > 5_S_13_7_4_6 > 7_R_10_5_9_8 > ZINC01181711-857 $$$$ ZINC01182185 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.0242 4.8178 1.2507 C 0 0 0 0 0 0 -2.6524 3.5083 0.5922 C 0 0 0 0 0 0 -3.6162 2.6859 -0.0055 C 0 0 0 0 0 0 -3.1449 1.4985 -0.5795 C 0 0 0 0 0 0 -1.8424 1.1682 -0.5515 N 0 0 0 0 0 0 -1.0099 2.0167 0.0429 C 0 0 0 0 0 0 -1.3566 3.1671 0.6099 N 0 0 0 0 0 0 0.2860 1.6027 0.0156 N 0 0 0 0 0 0 1.4184 2.0913 0.5431 C 0 0 0 0 0 0 1.5406 3.1179 1.2111 O 0 0 0 0 0 0 2.6061 1.2300 0.2249 C 0 0 0 0 0 0 2.5044 -0.1607 0.4462 C 0 0 0 0 0 0 3.6026 -0.9919 0.1731 C 0 0 0 0 0 0 4.7578 -0.4983 -0.3069 N 0 0 0 0 0 0 4.8837 0.8234 -0.5280 C 0 0 0 0 0 0 3.8318 1.7458 -0.2795 C 0 0 0 0 0 0 4.0389 3.1232 -0.5533 C 0 0 0 0 0 0 5.2701 3.5792 -1.0589 C 0 0 0 0 0 0 6.3095 2.6667 -1.3006 C 0 0 0 0 0 0 6.1075 1.3009 -1.0352 C 0 0 0 0 0 0 3.5579 -2.4546 0.3925 C 0 0 0 0 0 0 2.3571 -3.1814 0.2149 C 0 0 0 0 0 0 2.3082 -4.5724 0.4353 C 0 0 0 0 0 0 3.4658 -5.2618 0.8400 C 0 0 0 0 0 0 4.6698 -4.5571 1.0204 C 0 0 0 0 0 0 4.7115 -3.1666 0.7977 C 0 0 0 0 0 0 -4.0807 0.5208 -1.2542 C 0 0 0 0 0 0 -3.5334 4.6309 2.1956 H 0 0 0 0 0 0 -2.1369 5.4188 1.4537 H 0 0 0 0 0 0 -3.6856 5.3951 0.6054 H 0 0 0 0 0 0 -4.6624 2.9545 -0.0205 H 0 0 0 0 0 0 0.4152 0.7517 -0.5001 H 0 0 0 0 0 0 1.6084 -0.5878 0.8737 H 0 0 0 0 0 0 3.2668 3.8576 -0.3768 H 0 0 0 0 0 0 5.4162 4.6327 -1.2573 H 0 0 0 0 0 0 7.2578 3.0116 -1.6875 H 0 0 0 0 0 0 6.8998 0.5927 -1.2203 H 0 0 0 0 0 0 1.4617 -2.6716 -0.1069 H 0 0 0 0 0 0 1.3827 -5.1108 0.2908 H 0 0 0 0 0 0 3.4317 -6.3286 1.0088 H 0 0 0 0 0 0 5.5633 -5.0804 1.3289 H 0 0 0 0 0 0 5.6408 -2.6335 0.9395 H 0 0 0 0 0 0 -4.4580 -0.1978 -0.5270 H 0 0 0 0 0 0 -4.9281 1.0412 -1.6999 H 0 0 0 0 0 0 -3.5656 -0.0266 -2.0440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01182185 > -130.433 > 9.3262e-05 > 1 > ZINC01182185-858 $$$$ ZINC01185390 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.0929 -5.5897 0.5123 C 0 0 0 0 0 0 0.0069 -4.1770 -0.0715 C 0 0 0 0 0 0 -0.4725 -2.9227 1.1525 S 0 0 0 0 0 0 -0.2423 -1.4577 0.1902 C 0 0 0 0 0 0 0.1456 -1.4411 -1.0855 N 0 0 0 0 0 0 0.1876 -0.1128 -1.4391 N 0 0 0 0 0 0 -0.1884 0.5707 -0.3535 C 0 0 0 0 0 0 -0.4546 -0.2300 0.7025 N 0 0 0 0 0 0 -0.8584 0.1267 2.0535 C 0 0 0 0 0 0 -0.2831 2.0282 -0.3523 C 0 0 0 0 0 0 -1.4554 2.6753 0.0919 C 0 0 0 0 0 0 -1.5351 4.0817 0.0914 C 0 0 0 0 0 0 -0.4419 4.8606 -0.3444 C 0 0 0 0 0 0 0.7271 4.2091 -0.8062 C 0 0 0 0 0 0 0.8028 2.8027 -0.8085 C 0 0 0 0 0 0 -0.5976 6.2726 -0.3368 N 0 0 0 0 0 0 0.3483 7.2284 -0.3088 C 0 0 0 0 0 0 1.5571 7.0169 -0.2406 O 0 0 0 0 0 0 -0.1969 8.6266 -0.3340 C 0 0 0 0 0 0 -1.1778 8.9840 -1.2899 C 0 0 0 0 0 0 -1.6846 10.2975 -1.3390 C 0 0 0 0 0 0 -1.2117 11.2669 -0.4352 C 0 0 0 0 0 0 -0.2316 10.9213 0.5145 C 0 0 0 0 0 0 0.2785 9.6093 0.5676 C 0 0 0 0 0 0 1.2022 9.3081 1.5113 F 0 0 0 0 0 0 0.5619 -5.7047 1.3764 H 0 0 0 0 0 0 -1.1116 -5.8121 0.8308 H 0 0 0 0 0 0 0.1961 -6.3371 -0.2268 H 0 0 0 0 0 0 -0.6385 -4.0889 -0.9466 H 0 0 0 0 0 0 1.0276 -3.9818 -0.4033 H 0 0 0 0 0 0 -1.9427 0.0594 2.1411 H 0 0 0 0 0 0 -0.4002 -0.5514 2.7738 H 0 0 0 0 0 0 -0.5369 1.1402 2.2931 H 0 0 0 0 0 0 -2.3001 2.0910 0.4265 H 0 0 0 0 0 0 -2.4437 4.5544 0.4352 H 0 0 0 0 0 0 1.5765 4.7676 -1.1722 H 0 0 0 0 0 0 1.6986 2.3140 -1.1651 H 0 0 0 0 0 0 -1.5414 6.6179 -0.2817 H 0 0 0 0 0 0 -1.5328 8.2559 -2.0055 H 0 0 0 0 0 0 -2.4293 10.5647 -2.0759 H 0 0 0 0 0 0 -1.5953 12.2764 -0.4718 H 0 0 0 0 0 0 0.1351 11.6617 1.2102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 M END > ZINC01185390 > 21.6767 > 6.32412e-05 > 1 > ZINC01185390-859 $$$$ ZINC01185429 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -0.1043 9.3890 0.7759 C 0 0 0 0 0 0 -0.1596 7.9959 0.9702 C 0 0 0 0 0 0 -1.3714 7.2970 0.7654 C 0 0 0 0 0 0 -2.5267 8.0138 0.3887 C 0 0 0 0 0 0 -2.4814 9.4140 0.1869 C 0 0 0 0 0 0 -1.2566 10.0945 0.3827 C 0 0 0 0 0 0 -3.6579 10.1289 -0.2017 N 0 0 0 0 0 0 -4.4755 9.7583 -1.2050 C 0 0 0 0 0 0 -4.3294 8.7955 -1.9587 O 0 0 0 0 0 0 -5.6559 10.7175 -1.3488 C 0 0 1 0 0 0 -5.6423 11.1727 -2.3396 H 0 0 0 0 0 0 -7.0489 10.1274 -0.9818 C 0 0 1 0 0 0 -7.3177 9.1822 -1.4564 H 0 0 0 0 0 0 -6.9883 10.1016 0.5552 C 0 0 0 0 0 0 -6.6893 11.6074 0.6551 C 0 0 1 0 0 0 -6.6314 12.0076 1.6687 H 0 0 0 0 0 0 -5.4070 11.7394 -0.2180 C 0 0 1 0 0 0 -5.2568 12.7532 -0.5906 H 0 0 0 0 0 0 -4.1183 11.2281 0.4241 C 0 0 0 0 0 0 -3.6066 11.7976 1.3887 O 0 0 0 0 0 0 -7.8418 12.1312 -0.1794 C 0 0 0 0 0 0 -8.0569 11.2463 -1.1579 C 0 0 0 0 0 0 -1.4568 5.8145 0.9820 C 0 0 0 0 0 0 -2.4763 5.3070 1.4450 O 0 0 0 0 0 0 -0.3836 5.1303 0.5517 N 0 0 0 0 0 0 -0.1198 3.7343 0.6143 C 0 0 0 0 0 0 0.8892 3.2274 -0.2336 C 0 0 0 0 0 0 1.2179 1.8580 -0.2152 C 0 0 0 0 0 0 0.5452 0.9835 0.6589 C 0 0 0 0 0 0 -0.4537 1.4794 1.5169 C 0 0 0 0 0 0 -0.7843 2.8485 1.4989 C 0 0 0 0 0 0 -1.2671 0.4076 2.5962 Cl 0 0 0 0 0 0 0.8212 9.9223 0.9387 H 0 0 0 0 0 0 0.7301 7.4759 1.2952 H 0 0 0 0 0 0 -3.4533 7.4718 0.2521 H 0 0 0 0 0 0 -1.1945 11.1650 0.2461 H 0 0 0 0 0 0 -6.2218 9.4490 0.9767 H 0 0 0 0 0 0 -7.9422 9.8273 1.0126 H 0 0 0 0 0 0 -8.3559 13.0662 -0.0056 H 0 0 0 0 0 0 -8.7845 11.3027 -1.9555 H 0 0 0 0 0 0 0.2989 5.6969 0.0757 H 0 0 0 0 0 0 1.4160 3.8823 -0.9130 H 0 0 0 0 0 0 1.9864 1.4769 -0.8720 H 0 0 0 0 0 0 0.7950 -0.0675 0.6760 H 0 0 0 0 0 0 -1.5478 3.1955 2.1790 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 30 2 0 0 0 29 44 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 45 1 0 0 0 M END > ZINC01185429 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > 97.1021 > 0.000111616 > 1 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > ZINC01185429-860 $$$$ ZINC01185524 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.8100 -2.6146 -0.2923 C 0 0 0 0 0 0 1.5005 -1.1642 0.0643 C 0 0 0 0 0 0 2.5296 -0.1805 0.1028 C 0 0 0 0 0 0 2.1882 1.1607 0.3867 C 0 0 0 0 0 0 0.8578 1.5277 0.6526 C 0 0 0 0 0 0 -0.1509 0.5506 0.6422 C 0 0 0 0 0 0 0.1634 -0.7890 0.3521 C 0 0 0 0 0 0 -1.1177 -1.9499 0.3672 Cl 0 0 0 0 0 0 3.9357 -0.4938 -0.1255 C 0 0 0 0 0 0 4.9170 0.1252 -0.8471 C 0 0 0 0 0 0 6.0984 -0.6451 -0.6565 C 0 0 0 0 0 0 5.7588 -1.6726 0.1799 C 0 0 0 0 0 0 4.4399 -1.5840 0.5156 O 0 0 0 0 0 0 6.5670 -2.7759 0.7256 C 0 0 0 0 0 0 7.7508 -2.8832 0.4151 O 0 0 0 0 0 0 5.9021 -3.5908 1.5612 N 0 0 0 0 0 0 6.3472 -4.7436 2.2636 C 0 0 0 0 0 0 5.4983 -5.2507 3.2696 C 0 0 0 0 0 0 5.8579 -6.3970 4.0052 C 0 0 0 0 0 0 7.0772 -7.0648 3.7434 C 0 0 0 0 0 0 7.9217 -6.5609 2.7296 C 0 0 0 0 0 0 7.5635 -5.4146 1.9938 C 0 0 0 0 0 0 7.4934 -8.2816 4.4999 C 0 0 0 0 0 0 8.5404 -8.8896 4.2848 O 0 0 0 0 0 0 6.5642 -8.7900 5.5967 C 0 0 0 0 0 0 2.6576 -2.6965 -0.9716 H 0 0 0 0 0 0 2.0272 -3.1860 0.6099 H 0 0 0 0 0 0 0.9740 -3.0923 -0.8024 H 0 0 0 0 0 0 2.9550 1.9226 0.4166 H 0 0 0 0 0 0 0.6113 2.5559 0.8746 H 0 0 0 0 0 0 -1.1723 0.8267 0.8565 H 0 0 0 0 0 0 4.7908 1.0185 -1.4401 H 0 0 0 0 0 0 7.0827 -0.4776 -1.0704 H 0 0 0 0 0 0 4.9494 -3.3070 1.7298 H 0 0 0 0 0 0 4.5607 -4.7618 3.4922 H 0 0 0 0 0 0 5.1807 -6.7491 4.7691 H 0 0 0 0 0 0 8.8572 -7.0564 2.5075 H 0 0 0 0 0 0 8.2410 -5.0776 1.2237 H 0 0 0 0 0 0 6.4232 -8.0251 6.3596 H 0 0 0 0 0 0 5.5959 -9.0620 5.1781 H 0 0 0 0 0 0 6.9936 -9.6725 6.0706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01185524 > 9.85956 > 0.000169063 > 1 > ZINC01185524-861 $$$$ ZINC01185704 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 3.0245 2.9999 -1.0409 C 0 0 0 0 0 0 3.7786 3.4328 -2.1497 C 0 0 0 0 0 0 3.1425 4.0647 -3.2332 C 0 0 0 0 0 0 1.7507 4.2634 -3.2064 C 0 0 0 0 0 0 0.9963 3.8297 -2.0985 C 0 0 0 0 0 0 1.6242 3.1927 -1.0029 C 0 0 0 0 0 0 0.8396 2.7418 0.1442 C 0 0 0 0 0 0 1.1799 2.3275 1.4016 C 0 0 0 0 0 0 -0.0377 2.0082 2.0656 C 0 0 0 0 0 0 -1.0412 2.2473 1.1688 C 0 0 0 0 0 0 -0.5130 2.6828 -0.0075 O 0 0 0 0 0 0 -2.4634 2.1140 1.2636 C 0 0 0 0 0 0 -3.5001 2.8068 0.7249 C 0 0 0 0 0 0 -3.3450 4.0584 -0.0341 C 0 0 0 0 0 0 -2.2968 4.6810 -0.1835 O 0 0 0 0 0 0 -4.4524 4.5638 -0.5842 N 0 0 0 0 0 0 -5.6987 4.0934 -0.4739 C 0 0 0 0 0 0 -6.6098 4.6814 -1.0524 O 0 0 0 0 0 0 -5.8855 2.9855 0.2915 N 0 0 0 0 0 0 -4.8768 2.3154 0.9200 C 0 0 0 0 0 0 -5.1185 1.3231 1.6176 O 0 0 0 0 0 0 -7.2200 2.5005 0.4427 C 0 0 0 0 0 0 -8.0720 3.0639 1.4327 C 0 0 0 0 0 0 -9.3953 2.5952 1.5959 C 0 0 0 0 0 0 -9.8334 1.5623 0.7529 C 0 0 0 0 0 0 -9.0113 1.0123 -0.2085 C 0 0 0 0 0 0 -7.6929 1.4568 -0.3944 C 0 0 0 0 0 0 -9.6809 0.0397 -0.8775 O 0 0 0 0 0 0 -10.9627 -0.0071 -0.3045 C 0 0 0 0 0 0 -11.0449 0.9526 0.7179 O 0 0 0 0 0 0 3.8682 4.4806 -4.2981 F 0 0 0 0 0 0 3.5348 2.5144 -0.2218 H 0 0 0 0 0 0 4.8475 3.2822 -2.1746 H 0 0 0 0 0 0 1.2648 4.7519 -4.0378 H 0 0 0 0 0 0 -0.0719 3.9998 -2.0931 H 0 0 0 0 0 0 2.1838 2.2693 1.7929 H 0 0 0 0 0 0 -0.1628 1.6516 3.0777 H 0 0 0 0 0 0 -2.7245 1.2221 1.8161 H 0 0 0 0 0 0 -4.3399 5.4048 -1.1278 H 0 0 0 0 0 0 -7.7147 3.8593 2.0702 H 0 0 0 0 0 0 -10.0518 3.0155 2.3430 H 0 0 0 0 0 0 -7.0690 1.0089 -1.1531 H 0 0 0 0 0 0 -11.1421 -0.9998 0.1102 H 0 0 0 0 0 0 -11.7124 0.2061 -1.0674 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC01185704 > 2.75575 > 6.87901e-05 > 1 > ZINC01185704-862 $$$$ ZINC01185989 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 10.5912 -8.6185 -0.9876 C 0 0 0 0 0 0 9.9194 -7.3863 -0.8581 C 0 0 0 0 0 0 8.5191 -7.3529 -0.6627 C 0 0 0 0 0 0 7.8027 -8.5683 -0.5991 C 0 0 0 0 0 0 8.4732 -9.7981 -0.7285 C 0 0 0 0 0 0 9.8667 -9.8243 -0.9226 C 0 0 0 0 0 0 7.7783 -10.9576 -0.6665 F 0 0 0 0 0 0 7.8054 -6.0843 -0.5265 C 0 0 0 0 0 0 6.4850 -5.9243 -0.3354 N 0 0 0 0 0 0 6.3378 -4.5541 -0.2750 C 0 0 0 0 0 0 5.2088 -3.7270 -0.0917 C 0 0 0 0 0 0 5.3448 -2.3160 -0.0646 C 0 0 0 0 0 0 6.6295 -1.7335 -0.2418 C 0 0 0 0 0 0 7.7665 -2.5466 -0.4272 C 0 0 0 0 0 0 7.5948 -3.9376 -0.4378 C 0 0 0 0 0 0 8.5411 -4.9283 -0.6006 O 0 0 0 0 0 0 4.1591 -1.5486 0.1106 N 0 0 0 0 0 0 4.0110 -0.2479 0.4224 C 0 0 0 0 0 0 4.9252 0.5169 0.7241 O 0 0 0 0 0 0 2.5840 0.2134 0.4855 C 0 0 0 0 0 0 1.6217 -0.2557 -0.4399 C 0 0 0 0 0 0 0.2889 0.1949 -0.3690 C 0 0 0 0 0 0 -0.0965 1.1213 0.6176 C 0 0 0 0 0 0 0.8721 1.6261 1.5238 C 0 0 0 0 0 0 2.2001 1.1646 1.4554 C 0 0 0 0 0 0 0.5392 2.5576 2.4803 O 0 0 0 0 0 0 -0.6981 3.2208 2.2480 C 0 0 0 0 0 0 -1.7726 2.1853 1.8812 C 0 0 0 0 0 0 -1.4095 1.5298 0.6709 O 0 0 0 0 0 0 11.6612 -8.6389 -1.1365 H 0 0 0 0 0 0 10.4852 -6.4667 -0.9093 H 0 0 0 0 0 0 6.7327 -8.5609 -0.4501 H 0 0 0 0 0 0 10.3750 -10.7724 -1.0211 H 0 0 0 0 0 0 4.2522 -4.2082 0.0358 H 0 0 0 0 0 0 6.7667 -0.6603 -0.2411 H 0 0 0 0 0 0 8.7465 -2.1141 -0.5578 H 0 0 0 0 0 0 3.2859 -2.0410 0.0195 H 0 0 0 0 0 0 1.8963 -0.9532 -1.2181 H 0 0 0 0 0 0 -0.4453 -0.1696 -1.0725 H 0 0 0 0 0 0 2.9325 1.5505 2.1507 H 0 0 0 0 0 0 -0.9833 3.7622 3.1501 H 0 0 0 0 0 0 -0.5805 3.9573 1.4518 H 0 0 0 0 0 0 -1.8916 1.4509 2.6792 H 0 0 0 0 0 0 -2.7381 2.6720 1.7431 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC01185989 > 16.3617 > 0.000124256 > 1 > ZINC01185989-863 $$$$ ZINC01190563 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 8.4528 4.9582 -1.0616 C 0 0 0 0 0 0 6.9539 5.1756 -1.0391 C 0 0 0 0 0 0 6.4195 6.4455 -1.3623 C 0 0 0 0 0 0 5.0230 6.6644 -1.3506 C 0 0 0 0 0 0 4.1453 5.6123 -1.0170 C 0 0 0 0 0 0 4.7046 4.3559 -0.7011 C 0 0 0 0 0 0 6.0875 4.1123 -0.7044 C 0 0 0 0 0 0 3.6722 3.4877 -0.4092 O 0 0 0 0 0 0 2.5521 4.2640 -0.5719 C 0 0 0 0 0 0 2.7719 5.5419 -0.9237 N 0 0 0 0 0 0 1.2531 3.6351 -0.3383 C 0 0 0 0 0 0 1.1599 2.3420 0.2240 C 0 0 0 0 0 0 -0.0998 1.7538 0.4514 C 0 0 0 0 0 0 -1.2752 2.4492 0.1099 C 0 0 0 0 0 0 -1.1939 3.7273 -0.4790 C 0 0 0 0 0 0 0.0703 4.3239 -0.6828 C 0 0 0 0 0 0 -2.3976 4.4229 -0.7694 N 0 0 0 0 0 0 -2.8059 4.9388 -1.9628 C 0 0 0 0 0 0 -2.0008 4.7093 -3.4165 S 0 0 0 0 0 0 -3.9613 5.6242 -1.7378 N 0 0 0 0 0 0 -4.7944 6.2960 -2.5592 C 0 0 0 0 0 0 -4.6997 6.4255 -3.7784 O 0 0 0 0 0 0 -5.9302 6.9145 -1.8457 C 0 0 0 0 0 0 -6.9725 7.6673 -2.3140 C 0 0 0 0 0 0 -7.7751 8.0019 -1.1873 C 0 0 0 0 0 0 -7.1657 7.4288 -0.1076 C 0 0 0 0 0 0 -6.0407 6.7615 -0.4893 O 0 0 0 0 0 0 8.7827 4.7131 -2.0716 H 0 0 0 0 0 0 8.9799 5.8562 -0.7374 H 0 0 0 0 0 0 8.7427 4.1427 -0.3984 H 0 0 0 0 0 0 7.0813 7.2601 -1.6241 H 0 0 0 0 0 0 4.6122 7.6308 -1.5983 H 0 0 0 0 0 0 6.4612 3.1307 -0.4578 H 0 0 0 0 0 0 2.0556 1.7982 0.4884 H 0 0 0 0 0 0 -0.1629 0.7668 0.8862 H 0 0 0 0 0 0 -2.2353 1.9862 0.2864 H 0 0 0 0 0 0 0.1406 5.3124 -1.1156 H 0 0 0 0 0 0 -3.0481 4.4559 -0.0023 H 0 0 0 0 0 0 -4.2833 5.6824 -0.7874 H 0 0 0 0 0 0 -7.1269 7.9386 -3.3492 H 0 0 0 0 0 0 -8.6829 8.5884 -1.1702 H 0 0 0 0 0 0 -7.3895 7.4002 0.9499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC01190563 > 17.5108 > 9.2879e-05 > 1 > ZINC01190563-864 $$$$ ZINC01190639 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.2628 3.6140 1.8635 C 0 0 0 0 0 0 1.9230 4.1457 1.6243 N 0 0 0 0 0 0 1.8668 5.6009 1.5053 C 0 0 0 0 0 0 0.8235 3.3545 1.5172 C 0 0 0 0 0 0 0.9477 1.9575 1.3270 C 0 0 0 0 0 0 -0.1917 1.1362 1.2152 C 0 0 0 0 0 0 -1.4867 1.6921 1.2921 C 0 0 0 0 0 0 -1.6184 3.0833 1.4815 C 0 0 0 0 0 0 -0.4786 3.9038 1.5922 C 0 0 0 0 0 0 -2.6800 0.8517 1.1788 C 0 0 0 0 0 0 -3.9588 1.2622 1.2377 N 0 0 0 0 0 0 -4.6736 0.0942 1.0734 C 0 0 0 0 0 0 -6.0590 -0.1741 1.0372 C 0 0 0 0 0 0 -6.5249 -1.4964 0.8377 C 0 0 0 0 0 0 -5.5976 -2.5643 0.7220 C 0 0 0 0 0 0 -4.2109 -2.3129 0.7598 C 0 0 0 0 0 0 -3.7813 -0.9888 0.9307 C 0 0 0 0 0 0 -2.4946 -0.4965 1.0003 O 0 0 0 0 0 0 -7.9282 -1.7278 0.8562 N 0 0 0 0 0 0 -8.6992 -2.4148 -0.0357 C 0 0 0 0 0 0 -8.1460 -3.0393 -1.4917 S 0 0 0 0 0 0 -9.9632 -2.4596 0.4713 N 0 0 0 0 0 0 -11.1114 -2.9946 0.0071 C 0 0 0 0 0 0 -11.2827 -3.5950 -1.0522 O 0 0 0 0 0 0 -12.2497 -2.7992 0.9278 C 0 0 0 0 0 0 -13.5575 -3.1874 0.8222 C 0 0 0 0 0 0 -14.2158 -2.7346 1.9999 C 0 0 0 0 0 0 -13.2621 -2.1002 2.7439 C 0 0 0 0 0 0 -12.0580 -2.1293 2.1067 O 0 0 0 0 0 0 3.6739 3.1894 0.9467 H 0 0 0 0 0 0 3.9517 4.3823 2.2167 H 0 0 0 0 0 0 3.2402 2.8335 2.6253 H 0 0 0 0 0 0 1.2222 5.8976 0.6767 H 0 0 0 0 0 0 1.4756 6.0438 2.4221 H 0 0 0 0 0 0 2.8490 6.0351 1.3145 H 0 0 0 0 0 0 1.9181 1.4917 1.2522 H 0 0 0 0 0 0 -0.0625 0.0743 1.0669 H 0 0 0 0 0 0 -2.6021 3.5259 1.5439 H 0 0 0 0 0 0 -0.6279 4.9613 1.7457 H 0 0 0 0 0 0 -6.7390 0.6564 1.1387 H 0 0 0 0 0 0 -5.9474 -3.5799 0.5866 H 0 0 0 0 0 0 -3.4938 -3.1123 0.6537 H 0 0 0 0 0 0 -8.4103 -1.2516 1.6004 H 0 0 0 0 0 0 -10.1134 -2.0361 1.3703 H 0 0 0 0 0 0 -13.9782 -3.7333 -0.0110 H 0 0 0 0 0 0 -15.2557 -2.8581 2.2678 H 0 0 0 0 0 0 -13.2718 -1.5983 3.7017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 M END > ZINC01190639 > 26.0316 > 0.000160707 > 1 > ZINC01190639-865 $$$$ ZINC01191124 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -13.8471 2.1446 -0.6850 C 0 0 0 0 0 0 -12.3433 2.0677 -0.5204 C 0 0 0 0 0 0 -11.5443 3.2008 -0.7715 C 0 0 0 0 0 0 -10.1455 3.1280 -0.6196 C 0 0 0 0 0 0 -9.5255 1.9217 -0.2164 C 0 0 0 0 0 0 -10.3369 0.7893 0.0314 C 0 0 0 0 0 0 -11.7357 0.8610 -0.1201 C 0 0 0 0 0 0 -8.1115 1.8486 -0.0630 N 0 0 0 0 0 0 -7.2905 2.9349 -0.2814 N 0 0 0 0 0 0 -6.0990 2.4106 -0.0199 C 0 0 0 0 0 0 -4.8556 3.0599 -0.0826 C 0 0 0 0 0 0 -3.6999 2.3086 0.2299 C 0 0 0 0 0 0 -3.8042 0.9463 0.6128 C 0 0 0 0 0 0 -5.0747 0.3144 0.6477 C 0 0 0 0 0 0 -6.2053 1.0853 0.3305 C 0 0 0 0 0 0 -7.4721 0.6852 0.3084 N 0 0 0 0 0 0 -2.6052 0.2240 0.8624 N 0 0 0 0 0 0 -2.2706 -0.5116 1.9600 C 0 0 0 0 0 0 -3.1889 -0.5919 3.3611 S 0 0 0 0 0 0 -1.0776 -1.1153 1.6986 N 0 0 0 0 0 0 -0.2882 -1.9253 2.4341 C 0 0 0 0 0 0 -0.4766 -2.3080 3.5873 O 0 0 0 0 0 0 0.9239 -2.3589 1.7099 C 0 0 0 0 0 0 1.9536 -3.1701 2.1024 C 0 0 0 0 0 0 2.8557 -3.2475 1.0044 C 0 0 0 0 0 0 2.3130 -2.4765 0.0162 C 0 0 0 0 0 0 1.1362 -1.9265 0.4279 O 0 0 0 0 0 0 -14.1282 1.8791 -1.7043 H 0 0 0 0 0 0 -14.3495 1.4603 -0.0005 H 0 0 0 0 0 0 -14.2110 3.1516 -0.4791 H 0 0 0 0 0 0 -11.9983 4.1312 -1.0811 H 0 0 0 0 0 0 -9.5496 4.0075 -0.8150 H 0 0 0 0 0 0 -9.8893 -0.1438 0.3414 H 0 0 0 0 0 0 -12.3373 -0.0155 0.0737 H 0 0 0 0 0 0 -4.7897 4.1005 -0.3629 H 0 0 0 0 0 0 -2.7347 2.7916 0.1870 H 0 0 0 0 0 0 -5.1832 -0.7265 0.9155 H 0 0 0 0 0 0 -1.8939 0.3567 0.1628 H 0 0 0 0 0 0 -0.6786 -0.9714 0.7874 H 0 0 0 0 0 0 2.0353 -3.6462 3.0697 H 0 0 0 0 0 0 3.7840 -3.7983 0.9461 H 0 0 0 0 0 0 2.6195 -2.2251 -0.9899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC01191124 > 32.4955 > 0.000160896 > 1 > ZINC01191124-866 $$$$ ZINC01191129 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -15.9868 1.1636 -0.5552 C 0 0 0 0 0 0 -14.5277 0.7755 -0.3098 C 0 0 0 0 0 0 -13.7108 1.8985 -0.6074 O 0 0 0 0 0 0 -12.3480 1.7769 -0.4481 C 0 0 0 0 0 0 -11.5695 2.9138 -0.7381 C 0 0 0 0 0 0 -10.1677 2.8839 -0.6039 C 0 0 0 0 0 0 -9.5121 1.7073 -0.1748 C 0 0 0 0 0 0 -10.2926 0.5649 0.1167 C 0 0 0 0 0 0 -11.6951 0.5961 -0.0173 C 0 0 0 0 0 0 -8.0950 1.6732 -0.0385 N 0 0 0 0 0 0 -7.3053 2.7754 -0.2882 N 0 0 0 0 0 0 -6.0975 2.2869 -0.0313 C 0 0 0 0 0 0 -4.8721 2.9663 -0.1214 C 0 0 0 0 0 0 -3.6940 2.2510 0.1918 C 0 0 0 0 0 0 -3.7586 0.8942 0.6019 C 0 0 0 0 0 0 -5.0119 0.2307 0.6634 C 0 0 0 0 0 0 -6.1657 0.9663 0.3455 C 0 0 0 0 0 0 -7.4221 0.5338 0.3470 N 0 0 0 0 0 0 -2.5383 0.2084 0.8517 N 0 0 0 0 0 0 -2.1743 -0.5023 1.9564 C 0 0 0 0 0 0 -3.0785 -0.5890 3.3664 S 0 0 0 0 0 0 -0.9668 -1.0757 1.6932 N 0 0 0 0 0 0 -0.1495 -1.8539 2.4326 C 0 0 0 0 0 0 -0.3192 -2.2281 3.5915 O 0 0 0 0 0 0 1.0694 -2.2617 1.7048 C 0 0 0 0 0 0 2.1245 -3.0383 2.0994 C 0 0 0 0 0 0 3.0208 -3.1034 0.9958 C 0 0 0 0 0 0 2.4493 -2.3604 0.0024 C 0 0 0 0 0 0 1.2602 -1.8392 0.4161 O 0 0 0 0 0 0 -16.2788 2.0012 0.0786 H 0 0 0 0 0 0 -16.1421 1.4589 -1.5931 H 0 0 0 0 0 0 -16.6548 0.3299 -0.3393 H 0 0 0 0 0 0 -14.2610 -0.0693 -0.9468 H 0 0 0 0 0 0 -14.3984 0.4751 0.7312 H 0 0 0 0 0 0 -12.0560 3.8205 -1.0669 H 0 0 0 0 0 0 -9.5992 3.7731 -0.8332 H 0 0 0 0 0 0 -9.8182 -0.3471 0.4487 H 0 0 0 0 0 0 -12.2456 -0.3015 0.2182 H 0 0 0 0 0 0 -4.8361 4.0027 -0.4223 H 0 0 0 0 0 0 -2.7422 2.7578 0.1284 H 0 0 0 0 0 0 -5.0905 -0.8072 0.9521 H 0 0 0 0 0 0 -1.8363 0.3512 0.1447 H 0 0 0 0 0 0 -0.5785 -0.9321 0.7773 H 0 0 0 0 0 0 2.2267 -3.4999 3.0718 H 0 0 0 0 0 0 3.9640 -3.6282 0.9373 H 0 0 0 0 0 0 2.7414 -2.1128 -1.0089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 M END > ZINC01191129 > 30.9977 > 6.87945e-05 > 1 > ZINC01191129-867 $$$$ ZINC01192454 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.3894 3.3381 1.3600 C 0 0 0 0 0 0 1.5930 2.6175 0.7823 C 0 0 0 0 0 0 1.6607 1.4583 0.1140 C 0 0 0 0 0 0 3.0226 1.2627 -0.3383 C 0 0 0 0 0 0 3.4492 0.3391 -1.0329 O 0 0 0 0 0 0 3.7133 2.3262 0.1345 N 0 0 0 0 0 0 2.8447 3.1761 0.8346 N 0 0 0 0 0 0 3.4147 3.6709 2.0852 C 0 0 0 0 0 0 5.0462 2.6986 -0.2091 C 0 0 0 0 0 0 5.3507 4.0463 -0.5097 C 0 0 0 0 0 0 6.6686 4.4253 -0.8315 C 0 0 0 0 0 0 7.6940 3.4608 -0.8530 C 0 0 0 0 0 0 7.4003 2.1170 -0.5533 C 0 0 0 0 0 0 6.0827 1.7372 -0.2313 C 0 0 0 0 0 0 0.6389 0.5685 -0.2227 N 0 0 0 0 0 0 -0.1790 -0.1270 0.6044 C 0 0 0 0 0 0 -0.1224 -0.1413 2.2754 S 0 0 0 0 0 0 -1.0372 -0.8556 -0.1505 N 0 0 0 0 0 0 -2.0494 -1.7627 0.3891 C 0 0 0 0 0 0 -2.8465 -2.4302 -0.7391 C 0 0 0 0 0 0 -3.9032 -3.3745 -0.2015 C 0 0 0 0 0 0 -3.5887 -4.7296 0.0340 C 0 0 0 0 0 0 -4.5696 -5.6059 0.5376 C 0 0 0 0 0 0 -5.8674 -5.1309 0.8084 C 0 0 0 0 0 0 -6.1838 -3.7784 0.5766 C 0 0 0 0 0 0 -5.2036 -2.9011 0.0730 C 0 0 0 0 0 0 -0.4721 3.2245 0.7019 H 0 0 0 0 0 0 0.1304 2.9294 2.3365 H 0 0 0 0 0 0 0.5869 4.4035 1.4774 H 0 0 0 0 0 0 4.0266 4.5551 1.9080 H 0 0 0 0 0 0 2.6324 3.9479 2.7925 H 0 0 0 0 0 0 4.0368 2.9132 2.5641 H 0 0 0 0 0 0 4.5707 4.7938 -0.5041 H 0 0 0 0 0 0 6.8921 5.4563 -1.0647 H 0 0 0 0 0 0 8.7050 3.7507 -1.1016 H 0 0 0 0 0 0 8.1850 1.3745 -0.5711 H 0 0 0 0 0 0 5.8721 0.7020 -0.0023 H 0 0 0 0 0 0 0.6809 0.2708 -1.1835 H 0 0 0 0 0 0 -0.9956 -0.7674 -1.1526 H 0 0 0 0 0 0 -1.5664 -2.5257 1.0023 H 0 0 0 0 0 0 -2.7254 -1.2082 1.0425 H 0 0 0 0 0 0 -3.3312 -1.6744 -1.3585 H 0 0 0 0 0 0 -2.1775 -2.9875 -1.3963 H 0 0 0 0 0 0 -2.5943 -5.1021 -0.1666 H 0 0 0 0 0 0 -4.3256 -6.6427 0.7185 H 0 0 0 0 0 0 -6.6190 -5.8031 1.1963 H 0 0 0 0 0 0 -7.1784 -3.4129 0.7874 H 0 0 0 0 0 0 -5.4544 -1.8640 -0.0975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC01192454 > 26.872 > 9.91929e-05 > 1 > ZINC01192454-868 $$$$ ZINC01195450 3D Structure written by MMmdl. 54 59 0 0 1 0 999 V2000 -1.1264 6.6182 -5.8759 C 0 0 0 0 0 0 -1.9562 5.3344 -5.7602 C 0 0 0 0 0 0 -1.0840 4.1001 -5.5814 C 0 0 0 0 0 0 -0.6721 3.3945 -6.7321 C 0 0 0 0 0 0 0.1392 2.2499 -6.6202 C 0 0 0 0 0 0 0.5492 1.7997 -5.3525 C 0 0 0 0 0 0 0.1489 2.4955 -4.1975 C 0 0 0 0 0 0 -0.6659 3.6458 -4.3020 C 0 0 0 0 0 0 -1.0395 4.3174 -3.1066 N 0 0 0 0 0 0 -2.1856 4.0964 -2.4495 C 0 0 0 0 0 0 -3.1261 3.3928 -2.8194 O 0 0 0 0 0 0 -2.2290 4.8896 -1.1514 C 0 0 1 0 0 0 -3.0505 5.6047 -1.1987 H 0 0 0 0 0 0 -2.3448 4.0070 0.1069 C 0 0 1 0 0 0 -1.1826 3.0151 0.1774 C 0 0 0 0 0 0 -1.3447 1.6242 0.1591 C 0 0 0 0 0 0 -0.1195 0.9156 0.1790 C 0 0 0 0 0 0 1.1436 1.5654 0.2136 C 0 0 0 0 0 0 1.2854 2.9751 0.2311 C 0 0 0 0 0 0 0.0659 3.6741 0.2144 C 0 0 0 0 0 0 -0.0981 5.2203 0.1884 C 0 0 1 0 0 0 -0.8711 5.6070 -1.1202 C 0 0 1 0 0 0 -1.0192 6.6861 -1.1647 H 0 0 0 0 0 0 -0.2347 5.1540 -2.4357 C 0 0 0 0 0 0 0.8479 5.5921 -2.8273 O 0 0 0 0 0 0 -1.0389 5.6310 1.3604 C 0 0 0 0 0 0 -2.2694 4.9335 1.3161 C 0 0 0 0 0 0 -3.3094 5.0955 2.2398 C 0 0 0 0 0 0 -3.0214 6.0463 3.2481 C 0 0 0 0 0 0 -1.7955 6.7624 3.3011 C 0 0 0 0 0 0 -0.7558 6.5845 2.3547 C 0 0 0 0 0 0 1.2742 5.9761 0.2239 C 0 0 0 0 0 0 2.0342 5.7635 1.4036 O 0 0 0 0 0 0 -1.7689 7.4880 -6.0127 H 0 0 0 0 0 0 -0.5226 6.7850 -4.9844 H 0 0 0 0 0 0 -0.4477 6.5679 -6.7278 H 0 0 0 0 0 0 -2.5600 5.2113 -6.6603 H 0 0 0 0 0 0 -2.6726 5.4176 -4.9441 H 0 0 0 0 0 0 -0.9773 3.7315 -7.7120 H 0 0 0 0 0 0 0.4475 1.7176 -7.5083 H 0 0 0 0 0 0 1.1717 0.9213 -5.2650 H 0 0 0 0 0 0 0.4711 2.1402 -3.2283 H 0 0 0 0 0 0 -3.2938 3.4678 0.1094 H 0 0 0 0 0 0 -2.3083 1.1364 0.1225 H 0 0 0 0 0 0 -0.1465 -0.1644 0.1671 H 0 0 0 0 0 0 2.0370 0.9581 0.2304 H 0 0 0 0 0 0 2.2538 3.4514 0.2602 H 0 0 0 0 0 0 -4.2419 4.5521 2.1901 H 0 0 0 0 0 0 -3.7646 6.2351 4.0092 H 0 0 0 0 0 0 -1.6452 7.4708 4.1028 H 0 0 0 0 0 0 0.1714 7.1333 2.4195 H 0 0 0 0 0 0 1.9106 5.6775 -0.6078 H 0 0 0 0 0 0 1.1119 7.0490 0.1132 H 0 0 0 0 0 0 2.8713 6.1936 1.3136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC01195450 > 12_S_10_22_14_13 > 14_ANR_12_15_27_43 > 21_ANR_20_22_26_32 > 22_S_24_21_12_23 > 62.9187 > 9.98162e-05 > 1 > 12_S_10_22_14_13 > 14_ANR_12_15_27_43 > 21_ANR_20_22_26_32 > 22_S_24_21_12_23 > 12_S_10_22_14_13 > 14_ANR_12_15_27_43 > 21_ANR_20_22_26_32 > 22_S_24_21_12_23 > ZINC01195450-869 $$$$ ZINC01195739 3D Structure written by MMmdl. 48 53 0 0 1 0 999 V2000 -1.2180 4.9763 -3.2428 C 0 0 0 0 0 0 -1.0739 3.5637 -3.2751 C 0 0 0 0 0 0 -0.3808 2.8354 -2.2771 C 0 0 0 0 0 0 0.1511 3.6313 -1.2482 C 0 0 0 0 0 0 0.0015 5.0448 -1.2287 C 0 0 0 0 0 0 -0.6798 5.7781 -2.2083 C 0 0 0 0 0 0 0.7154 5.7014 -0.0373 C 0 0 1 0 0 0 0.1758 5.0538 1.2220 C 0 0 0 0 0 0 -0.3975 5.7462 2.3042 C 0 0 0 0 0 0 -0.8239 5.0115 3.4288 C 0 0 0 0 0 0 -0.6703 3.6085 3.4614 C 0 0 0 0 0 0 -0.0929 2.9250 2.3703 C 0 0 0 0 0 0 0.3268 3.6568 1.2376 C 0 0 0 0 0 0 0.9839 3.0984 -0.0421 C 0 0 1 0 0 0 2.3856 3.8067 -0.0980 C 0 0 2 0 0 0 2.9928 3.4946 0.7521 H 0 0 0 0 0 0 2.2193 5.3427 -0.0864 C 0 0 1 0 0 0 2.7427 5.7817 0.7633 H 0 0 0 0 0 0 2.9130 5.7811 -1.3682 C 0 0 0 0 0 0 2.9761 6.9656 -1.6996 O 0 0 0 0 0 0 3.4400 4.7330 -2.0232 N 0 0 0 0 0 0 3.2002 3.5807 -1.3723 C 0 0 0 0 0 0 3.6168 2.4656 -1.6899 O 0 0 0 0 0 0 4.1266 4.8269 -3.2742 C 0 0 0 0 0 0 5.3936 4.2197 -3.4498 C 0 0 0 0 0 0 6.0635 4.3133 -4.6852 C 0 0 0 0 0 0 5.4774 5.0125 -5.7556 C 0 0 0 0 0 0 4.2189 5.6187 -5.5921 C 0 0 0 0 0 0 3.5448 5.5269 -4.3590 C 0 0 0 0 0 0 6.1234 5.1011 -6.9415 F 0 0 0 0 0 0 1.1551 1.5433 -0.0292 C 0 0 0 0 0 0 -0.0610 0.8244 0.1019 O 0 0 0 0 0 0 -1.7623 5.4591 -4.0415 H 0 0 0 0 0 0 -1.5158 3.0179 -4.0962 H 0 0 0 0 0 0 -0.2861 1.7606 -2.3168 H 0 0 0 0 0 0 -0.7803 6.8538 -2.1842 H 0 0 0 0 0 0 0.5563 6.7811 -0.0262 H 0 0 0 0 0 0 -0.5103 6.8204 2.2778 H 0 0 0 0 0 0 -1.2713 5.5231 4.2687 H 0 0 0 0 0 0 -1.0031 3.0521 4.3256 H 0 0 0 0 0 0 0.0067 1.8512 2.4148 H 0 0 0 0 0 0 5.8609 3.6742 -2.6424 H 0 0 0 0 0 0 7.0286 3.8474 -4.8168 H 0 0 0 0 0 0 3.7726 6.1548 -6.4163 H 0 0 0 0 0 0 2.5779 5.9993 -4.2550 H 0 0 0 0 0 0 1.8151 1.2485 0.7876 H 0 0 0 0 0 0 1.6272 1.1927 -0.9459 H 0 0 0 0 0 0 0.1176 -0.1015 0.0340 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 31 32 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 32 48 1 0 0 0 M END > ZINC01195739 > 15_S_22_14_17_16 > 17_S_19_15_7_18 > 59.7703 > 0.000129685 > 1 > 7_ANR_5_8_17_37 > 14_ANR_4_13_15_31 > 15_S_22_14_17_16 > 17_S_19_15_7_18 > 7_ANR_5_8_17_37 > 14_ANR_4_13_15_31 > 15_S_22_14_17_16 > 17_S_19_15_7_18 > ZINC01195739-870 $$$$ ZINC01195741 3D Structure written by MMmdl. 48 53 0 0 1 0 999 V2000 -7.7864 -2.9077 -1.3043 C 0 0 0 0 0 0 -8.5451 -1.7133 -1.1817 C 0 0 0 0 0 0 -7.9586 -0.4238 -1.1638 C 0 0 0 0 0 0 -6.5578 -0.4237 -1.2846 C 0 0 0 0 0 0 -5.8096 -1.6304 -1.3986 C 0 0 0 0 0 0 -6.3756 -2.9114 -1.4158 C 0 0 0 0 0 0 -4.2981 -1.3830 -1.4588 C 0 0 1 0 0 0 -4.0427 -0.4449 -2.6258 C 0 0 0 0 0 0 -3.1500 -0.6983 -3.6832 C 0 0 0 0 0 0 -2.9815 0.2857 -4.6782 C 0 0 0 0 0 0 -3.6977 1.5001 -4.6061 C 0 0 0 0 0 0 -4.5885 1.7436 -3.5396 C 0 0 0 0 0 0 -4.7600 0.7571 -2.5445 C 0 0 0 0 0 0 -5.6532 0.8497 -1.2929 C 0 0 1 0 0 0 -4.7185 0.6663 -0.0432 C 0 0 1 0 0 0 -5.3141 0.6809 0.8698 H 0 0 0 0 0 0 -3.9374 -0.6634 -0.1375 C 0 0 2 0 0 0 -4.1564 -1.3043 0.7169 H 0 0 0 0 0 0 -2.4821 -0.2244 -0.0584 C 0 0 0 0 0 0 -1.5565 -1.0357 -0.1035 O 0 0 0 0 0 0 -2.3795 1.1078 0.0825 N 0 0 0 0 0 0 -3.5920 1.6894 0.1091 C 0 0 0 0 0 0 -3.8186 2.8851 0.3009 O 0 0 0 0 0 0 -1.1405 1.8194 0.1530 C 0 0 0 0 0 0 -0.9085 2.9394 -0.6823 C 0 0 0 0 0 0 0.3114 3.6396 -0.6142 C 0 0 0 0 0 0 1.3120 3.2291 0.2848 C 0 0 0 0 0 0 1.0935 2.1165 1.1170 C 0 0 0 0 0 0 -0.1254 1.4139 1.0533 C 0 0 0 0 0 0 2.4838 3.9031 0.3485 F 0 0 0 0 0 0 -6.4532 2.1904 -1.1897 C 0 0 0 0 0 0 -7.3794 2.3987 -2.2440 O 0 0 0 0 0 0 -8.3086 -3.8534 -1.3139 H 0 0 0 0 0 0 -9.6200 -1.7901 -1.1049 H 0 0 0 0 0 0 -8.5563 0.4711 -1.0793 H 0 0 0 0 0 0 -5.7946 -3.8181 -1.5039 H 0 0 0 0 0 0 -3.7472 -2.3179 -1.5755 H 0 0 0 0 0 0 -2.5974 -1.6257 -3.7316 H 0 0 0 0 0 0 -2.3017 0.1097 -5.4994 H 0 0 0 0 0 0 -3.5657 2.2475 -5.3751 H 0 0 0 0 0 0 -5.1305 2.6766 -3.5047 H 0 0 0 0 0 0 -1.6626 3.2711 -1.3822 H 0 0 0 0 0 0 0.4839 4.4937 -1.2518 H 0 0 0 0 0 0 1.8663 1.8030 1.8029 H 0 0 0 0 0 0 -0.2691 0.5591 1.6988 H 0 0 0 0 0 0 -6.9962 2.2280 -0.2445 H 0 0 0 0 0 0 -5.7829 3.0488 -1.1921 H 0 0 0 0 0 0 -7.7814 3.2481 -2.1401 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 31 32 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 32 48 1 0 0 0 M END > ZINC01195741 > 15_R_22_14_17_16 > 17_R_19_15_7_18 > 59.7667 > 0.000113793 > 1 > 7_ANR_5_8_17_37 > 14_ANR_4_13_15_31 > 15_R_22_14_17_16 > 17_R_19_15_7_18 > 7_ANR_5_8_17_37 > 14_ANR_4_13_15_31 > 15_R_22_14_17_16 > 17_R_19_15_7_18 > ZINC01195741-871 $$$$ ZINC01197386 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.7925 3.2132 -3.6937 C 0 0 0 0 0 0 -0.5943 2.4657 -2.5031 O 0 0 0 0 0 0 -1.5916 2.4831 -1.5471 C 0 0 0 0 0 0 -2.8793 3.0252 -1.7774 C 0 0 0 0 0 0 -3.8604 2.9887 -0.7718 C 0 0 0 0 0 0 -3.5754 2.4043 0.4757 C 0 0 0 0 0 0 -4.5743 2.3646 1.4706 C 0 0 0 0 0 0 -4.3047 1.7805 2.7218 C 0 0 0 0 0 0 -3.0344 1.2351 2.9813 C 0 0 0 0 0 0 -2.0335 1.2737 1.9914 C 0 0 0 0 0 0 -2.2907 1.8578 0.7268 C 0 0 0 0 0 0 -1.2941 1.9148 -0.2829 C 0 0 0 0 0 0 0.0404 1.3253 -0.0616 C 0 0 0 0 0 0 1.2432 1.9532 -0.0209 C 0 0 0 0 0 0 1.4066 3.4150 -0.0857 C 0 0 0 0 0 0 0.4976 4.2427 -0.1040 O 0 0 0 0 0 0 2.6613 3.8718 -0.1145 N 0 0 0 0 0 0 3.7861 3.1536 -0.0523 C 0 0 0 0 0 0 4.8650 3.7425 -0.0923 O 0 0 0 0 0 0 3.6687 1.8028 0.0574 N 0 0 0 0 0 0 2.4711 1.1492 0.1088 C 0 0 0 0 0 0 2.4285 -0.0799 0.2429 O 0 0 0 0 0 0 4.9096 1.0212 0.2652 C 0 0 0 0 0 0 5.2832 0.8816 1.7350 C 0 0 0 0 0 0 6.0882 1.8586 2.3589 C 0 0 0 0 0 0 6.4210 1.7365 3.7223 C 0 0 0 0 0 0 5.9509 0.6391 4.4676 C 0 0 0 0 0 0 5.1475 -0.3372 3.8495 C 0 0 0 0 0 0 4.8136 -0.2169 2.4862 C 0 0 0 0 0 0 6.2696 0.5237 5.7778 F 0 0 0 0 0 0 0.1165 3.1801 -4.2940 H 0 0 0 0 0 0 -1.5999 2.7955 -4.2964 H 0 0 0 0 0 0 -1.0055 4.2610 -3.4763 H 0 0 0 0 0 0 -3.1450 3.4705 -2.7231 H 0 0 0 0 0 0 -4.8369 3.4068 -0.9672 H 0 0 0 0 0 0 -5.5522 2.7818 1.2790 H 0 0 0 0 0 0 -5.0719 1.7517 3.4820 H 0 0 0 0 0 0 -2.8256 0.7873 3.9422 H 0 0 0 0 0 0 -1.0685 0.8496 2.2241 H 0 0 0 0 0 0 0.0214 0.2463 -0.0072 H 0 0 0 0 0 0 2.7695 4.8713 -0.1734 H 0 0 0 0 0 0 4.8311 0.0256 -0.1760 H 0 0 0 0 0 0 5.7531 1.4625 -0.2697 H 0 0 0 0 0 0 6.4532 2.7060 1.7954 H 0 0 0 0 0 0 7.0371 2.4832 4.2006 H 0 0 0 0 0 0 4.7887 -1.1774 4.4250 H 0 0 0 0 0 0 4.1938 -0.9705 2.0207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01197386 > -20.1259 > 0.000100455 > 1 > ZINC01197386-872 $$$$ ZINC01204186 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.9125 1.6674 2.5354 C 0 0 0 0 0 0 1.9493 0.9313 1.5900 C 0 0 0 0 0 0 0.9114 1.8610 0.9549 C 0 0 0 0 0 0 1.1984 3.0357 0.7372 O 0 0 0 0 0 0 -0.2836 1.3068 0.6869 N 0 0 0 0 0 0 -1.4340 1.8989 0.0976 C 0 0 0 0 0 0 -2.6766 1.2727 0.3254 C 0 0 0 0 0 0 -3.8553 1.7922 -0.2425 C 0 0 0 0 0 0 -3.8132 2.9378 -1.0643 C 0 0 0 0 0 0 -2.5664 3.5647 -1.2987 C 0 0 0 0 0 0 -1.3881 3.0466 -0.7281 C 0 0 0 0 0 0 -5.0490 3.4076 -1.5872 N 0 0 0 0 0 0 -5.2879 4.2832 -2.5787 C 0 0 0 0 0 0 -4.4271 4.8640 -3.2360 O 0 0 0 0 0 0 -6.7525 4.5131 -2.8409 C 0 0 0 0 0 0 -7.5694 3.3808 -3.0644 C 0 0 0 0 0 0 -8.9409 3.5210 -3.3290 C 0 0 0 0 0 0 -9.5160 4.8004 -3.3776 C 0 0 0 0 0 0 -8.7277 5.9533 -3.1647 C 0 0 0 0 0 0 -7.3334 5.8169 -2.8952 C 0 0 0 0 0 0 -6.5717 6.9939 -2.6731 C 0 0 0 0 0 0 -7.1674 8.2661 -2.7266 C 0 0 0 0 0 0 -8.5390 8.3880 -2.9990 C 0 0 0 0 0 0 -9.3212 7.2406 -3.2167 C 0 0 0 0 0 0 -11.1804 7.4822 -3.5731 Br 0 0 0 0 0 0 3.4957 2.4174 1.9989 H 0 0 0 0 0 0 2.3709 2.1781 3.3324 H 0 0 0 0 0 0 3.6134 0.9731 2.9984 H 0 0 0 0 0 0 1.4443 0.1373 2.1407 H 0 0 0 0 0 0 2.5142 0.4529 0.7894 H 0 0 0 0 0 0 -0.3911 0.3536 0.9914 H 0 0 0 0 0 0 -2.7400 0.3915 0.9467 H 0 0 0 0 0 0 -4.7931 1.2951 -0.0423 H 0 0 0 0 0 0 -2.4805 4.4509 -1.9090 H 0 0 0 0 0 0 -0.4562 3.5477 -0.9443 H 0 0 0 0 0 0 -5.8816 3.0166 -1.1783 H 0 0 0 0 0 0 -7.1399 2.3888 -3.0552 H 0 0 0 0 0 0 -9.5532 2.6479 -3.5049 H 0 0 0 0 0 0 -10.5723 4.8790 -3.5864 H 0 0 0 0 0 0 -5.5135 6.9528 -2.4604 H 0 0 0 0 0 0 -6.5682 9.1496 -2.5598 H 0 0 0 0 0 0 -8.9979 9.3648 -3.0412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 M END > ZINC01204186 > 17.4617 > 5.36387e-05 > 1 > ZINC01204186-873 $$$$ ZINC01206883 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 7.3659 -8.6165 -1.0084 C 0 0 0 0 0 0 7.9200 -9.9066 -1.1327 C 0 0 0 0 0 0 9.3021 -10.1005 -0.9569 C 0 0 0 0 0 0 10.1313 -9.0046 -0.6568 C 0 0 0 0 0 0 9.5790 -7.7138 -0.5321 C 0 0 0 0 0 0 8.1894 -7.5051 -0.7064 C 0 0 0 0 0 0 7.6305 -6.2011 -0.5804 N 0 0 0 0 0 0 8.4018 -5.0972 -0.2883 N 0 0 0 0 0 0 7.4815 -4.1397 -0.2736 C 0 0 0 0 0 0 7.6802 -2.7736 -0.0226 C 0 0 0 0 0 0 6.5525 -1.9223 -0.0537 C 0 0 0 0 0 0 5.2554 -2.4388 -0.3400 C 0 0 0 0 0 0 5.0945 -3.8263 -0.5783 C 0 0 0 0 0 0 6.2331 -4.6480 -0.5407 C 0 0 0 0 0 0 6.2827 -5.9607 -0.7412 N 0 0 0 0 0 0 4.0817 -1.6358 -0.3677 N 0 0 0 0 0 0 3.9621 -0.3019 -0.4789 C 0 0 0 0 0 0 4.8926 0.4742 -0.6840 O 0 0 0 0 0 0 2.5474 0.1986 -0.4445 C 0 0 0 0 0 0 1.5852 -0.3841 0.4141 C 0 0 0 0 0 0 0.2672 0.1121 0.4451 C 0 0 0 0 0 0 -0.1021 1.1992 -0.3686 C 0 0 0 0 0 0 0.8558 1.7847 -1.2367 C 0 0 0 0 0 0 2.1746 1.2932 -1.2544 C 0 0 0 0 0 0 0.5261 2.8362 -2.0608 O 0 0 0 0 0 0 -0.8728 3.0327 -2.2334 C 0 0 0 0 0 0 -1.5733 2.9654 -0.8674 C 0 0 0 0 0 0 -1.3933 1.6705 -0.3043 O 0 0 0 0 0 0 9.8328 -11.3390 -1.0762 F 0 0 0 0 0 0 6.3026 -8.4864 -1.1470 H 0 0 0 0 0 0 7.2869 -10.7507 -1.3633 H 0 0 0 0 0 0 11.1921 -9.1575 -0.5227 H 0 0 0 0 0 0 10.2310 -6.8839 -0.3015 H 0 0 0 0 0 0 8.6653 -2.3862 0.1907 H 0 0 0 0 0 0 6.7082 -0.8736 0.1521 H 0 0 0 0 0 0 4.1284 -4.2585 -0.7919 H 0 0 0 0 0 0 3.2031 -2.1268 -0.3440 H 0 0 0 0 0 0 1.8505 -1.2008 1.0698 H 0 0 0 0 0 0 -0.4635 -0.3295 1.1068 H 0 0 0 0 0 0 2.9044 1.7555 -1.9043 H 0 0 0 0 0 0 -1.0378 4.0049 -2.6980 H 0 0 0 0 0 0 -1.2721 2.2776 -2.9120 H 0 0 0 0 0 0 -1.1761 3.7228 -0.1901 H 0 0 0 0 0 0 -2.6406 3.1575 -0.9773 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01206883 > 26.5351 > 0.000150708 > 1 > ZINC01206883-874 $$$$ ZINC01207341 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.6688 6.2221 0.3150 C 0 0 0 0 0 0 -0.7139 5.6510 -0.5670 O 0 0 0 0 0 0 -0.5123 4.2893 -0.5152 C 0 0 0 0 0 0 0.4583 3.7551 -1.3847 C 0 0 0 0 0 0 0.7317 2.3737 -1.4006 C 0 0 0 0 0 0 0.0264 1.4951 -0.5517 C 0 0 0 0 0 0 -0.9376 2.0277 0.3356 C 0 0 0 0 0 0 -1.2084 3.4108 0.3515 C 0 0 0 0 0 0 0.3377 0.0257 -0.5730 C 0 0 0 0 0 0 1.4771 -0.3676 -0.8133 O 0 0 0 0 0 0 -0.7314 -0.7704 -0.4031 N 0 0 0 0 0 0 -0.8015 -2.1899 -0.3463 C 0 0 0 0 0 0 0.3263 -3.0208 -0.0847 C 0 0 0 0 0 0 0.1914 -4.4263 -0.0223 C 0 0 0 0 0 0 -1.0852 -4.9749 -0.2177 C 0 0 0 0 0 0 -2.1800 -4.1808 -0.4604 C 0 0 0 0 0 0 -2.0762 -2.7816 -0.5281 C 0 0 0 0 0 0 -3.2796 -4.9122 -0.6078 N 0 0 0 0 0 0 -2.7745 -6.1840 -0.4411 N 0 0 0 0 0 0 -1.4206 -6.2597 -0.1959 N 0 0 0 0 0 0 -3.5978 -7.3438 -0.5159 C 0 0 0 0 0 0 -4.9856 -7.2276 -0.7713 C 0 0 0 0 0 0 -5.7997 -8.3760 -0.8449 C 0 0 0 0 0 0 -5.2365 -9.6524 -0.6644 C 0 0 0 0 0 0 -3.8590 -9.7816 -0.4103 C 0 0 0 0 0 0 -3.0435 -8.6343 -0.3364 C 0 0 0 0 0 0 -6.0186 -10.7538 -0.7351 F 0 0 0 0 0 0 -2.6688 5.8278 0.1295 H 0 0 0 0 0 0 -1.3996 6.0518 1.3583 H 0 0 0 0 0 0 -1.7053 7.2998 0.1563 H 0 0 0 0 0 0 1.0027 4.4155 -2.0440 H 0 0 0 0 0 0 1.4872 1.9856 -2.0699 H 0 0 0 0 0 0 -1.4673 1.3854 1.0239 H 0 0 0 0 0 0 -1.9512 3.7754 1.0443 H 0 0 0 0 0 0 -1.6073 -0.2763 -0.3559 H 0 0 0 0 0 0 1.3084 -2.6020 0.0782 H 0 0 0 0 0 0 1.0437 -5.0600 0.1725 H 0 0 0 0 0 0 -2.9568 -2.1875 -0.7214 H 0 0 0 0 0 0 -5.4352 -6.2557 -0.9128 H 0 0 0 0 0 0 -6.8576 -8.2814 -1.0401 H 0 0 0 0 0 0 -3.4304 -10.7632 -0.2726 H 0 0 0 0 0 0 -1.9877 -8.7525 -0.1406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01207341 > 25.718 > 0.00010147 > 1 > ZINC01207341-875 $$$$ ZINC01207436 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.6559 5.7594 0.2366 C 0 0 0 0 0 0 2.0423 4.2921 0.1444 C 0 0 0 0 0 0 1.0252 3.3269 -0.0134 C 0 0 0 0 0 0 1.3352 1.9553 -0.1288 C 0 0 0 0 0 0 2.6878 1.5477 -0.0660 C 0 0 0 0 0 0 3.7078 2.5026 0.0968 C 0 0 0 0 0 0 3.3956 3.8739 0.2065 C 0 0 0 0 0 0 4.5060 4.8309 0.3797 C 0 0 0 0 0 0 5.3991 4.9765 -0.6193 C 0 0 0 0 0 0 6.5506 5.8607 -0.5120 C 0 0 0 0 0 0 7.4734 6.0336 -1.5629 C 0 0 0 0 0 0 8.5656 6.9077 -1.3963 C 0 0 0 0 0 0 8.7311 7.6044 -0.1827 C 0 0 0 0 0 0 7.8047 7.4273 0.8645 C 0 0 0 0 0 0 6.7105 6.5541 0.7027 C 0 0 0 0 0 0 5.8167 6.3903 1.7371 O 0 0 0 0 0 0 4.7246 5.5597 1.6703 C 0 0 0 0 0 0 3.9712 5.4371 2.6347 O 0 0 0 0 0 0 0.2500 1.0486 -0.2635 N 0 0 0 0 0 0 0.2507 -0.2152 -0.7192 C 0 0 0 0 0 0 1.2184 -0.7832 -1.2217 O 0 0 0 0 0 0 -1.0914 -0.8907 -0.6841 C 0 0 0 0 0 0 -1.9932 -0.6734 0.3857 C 0 0 0 0 0 0 -3.2413 -1.3285 0.4079 C 0 0 0 0 0 0 -3.5950 -2.2112 -0.6295 C 0 0 0 0 0 0 -2.6979 -2.4455 -1.6876 C 0 0 0 0 0 0 -1.4492 -1.7923 -1.7116 C 0 0 0 0 0 0 -4.7943 -2.8374 -0.6057 F 0 0 0 0 0 0 1.6947 6.0964 1.2728 H 0 0 0 0 0 0 2.3280 6.3810 -0.3554 H 0 0 0 0 0 0 0.6442 5.9267 -0.1329 H 0 0 0 0 0 0 -0.0047 3.6503 -0.0537 H 0 0 0 0 0 0 2.9670 0.5062 -0.1287 H 0 0 0 0 0 0 4.7355 2.1733 0.1489 H 0 0 0 0 0 0 5.2731 4.4293 -1.5420 H 0 0 0 0 0 0 7.3483 5.5008 -2.4945 H 0 0 0 0 0 0 9.2765 7.0437 -2.1989 H 0 0 0 0 0 0 9.5688 8.2747 -0.0537 H 0 0 0 0 0 0 7.9327 7.9609 1.7952 H 0 0 0 0 0 0 -0.6592 1.4054 -0.0217 H 0 0 0 0 0 0 -1.7324 -0.0187 1.2047 H 0 0 0 0 0 0 -3.9297 -1.1639 1.2238 H 0 0 0 0 0 0 -2.9688 -3.1306 -2.4774 H 0 0 0 0 0 0 -0.7606 -1.9837 -2.5233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01207436 > 29.604 > 7.9462e-05 > 1 > ZINC01207436-876 $$$$ ZINC01207877 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.1225 -1.1737 0.5095 C 0 0 0 0 0 0 -0.7012 -0.6719 1.7050 O 0 0 0 0 0 0 -1.9711 -0.1422 1.6411 C 0 0 0 0 0 0 -2.7556 -0.0900 0.4625 C 0 0 0 0 0 0 -4.0437 0.4779 0.4899 C 0 0 0 0 0 0 -4.5667 0.9909 1.6918 C 0 0 0 0 0 0 -3.8030 0.9302 2.8801 C 0 0 0 0 0 0 -2.5058 0.3757 2.8371 C 0 0 0 0 0 0 -4.3319 1.4815 4.1718 C 0 0 0 0 0 0 -3.5745 2.0085 4.9837 O 0 0 0 0 0 0 -5.6429 1.2637 4.3711 N 0 0 0 0 0 0 -6.4704 1.6589 5.4584 C 0 0 0 0 0 0 -6.1225 2.6955 6.3725 C 0 0 0 0 0 0 -6.9949 3.0566 7.4241 C 0 0 0 0 0 0 -8.2135 2.3699 7.5343 C 0 0 0 0 0 0 -8.5616 1.3761 6.6516 C 0 0 0 0 0 0 -7.7149 0.9958 5.5972 C 0 0 0 0 0 0 -9.7559 0.8718 6.9438 N 0 0 0 0 0 0 -10.0945 1.6208 8.0505 N 0 0 0 0 0 0 -9.1642 2.5589 8.4422 N 0 0 0 0 0 0 -11.3258 1.4385 8.7428 C 0 0 0 0 0 0 -12.2577 0.4635 8.3122 C 0 0 0 0 0 0 -13.4760 0.2839 8.9979 C 0 0 0 0 0 0 -13.7765 1.0760 10.1209 C 0 0 0 0 0 0 -12.8592 2.0481 10.5592 C 0 0 0 0 0 0 -11.6404 2.2290 9.8746 C 0 0 0 0 0 0 -14.9461 0.9031 10.7781 F 0 0 0 0 0 0 -0.7002 -2.0065 0.1063 H 0 0 0 0 0 0 0.8808 -1.5420 0.7231 H 0 0 0 0 0 0 -0.0330 -0.3940 -0.2480 H 0 0 0 0 0 0 -2.3884 -0.4719 -0.4776 H 0 0 0 0 0 0 -4.6280 0.5258 -0.4177 H 0 0 0 0 0 0 -5.5481 1.4433 1.6867 H 0 0 0 0 0 0 -1.9084 0.3447 3.7379 H 0 0 0 0 0 0 -6.0767 0.6983 3.6601 H 0 0 0 0 0 0 -5.1909 3.2348 6.2841 H 0 0 0 0 0 0 -6.7340 3.8392 8.1208 H 0 0 0 0 0 0 -8.0192 0.2101 4.9220 H 0 0 0 0 0 0 -12.0436 -0.1540 7.4521 H 0 0 0 0 0 0 -14.1830 -0.4615 8.6649 H 0 0 0 0 0 0 -13.0934 2.6541 11.4219 H 0 0 0 0 0 0 -10.9476 2.9801 10.2255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01207877 > 21.6434 > 0.000159314 > 1 > ZINC01207877-877 $$$$ ZINC01208457 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.1842 -4.1362 0.5595 C 0 0 0 0 0 0 -0.0771 -2.7338 0.7538 O 0 0 0 0 0 0 -1.2211 -2.0148 1.0362 C 0 0 0 0 0 0 -2.5230 -2.5648 0.9092 C 0 0 0 0 0 0 -3.6646 -1.7868 1.1772 C 0 0 0 0 0 0 -3.5262 -0.4471 1.5767 C 0 0 0 0 0 0 -2.2424 0.1124 1.7060 C 0 0 0 0 0 0 -1.0874 -0.6585 1.4362 C 0 0 0 0 0 0 0.2653 -0.0262 1.6071 C 0 0 0 0 0 0 1.1234 -0.5396 2.3224 O 0 0 0 0 0 0 0.4088 1.1263 0.9293 N 0 0 0 0 0 0 1.5220 2.0094 0.8538 C 0 0 0 0 0 0 2.8381 1.6609 1.2760 C 0 0 0 0 0 0 3.9036 2.5824 1.1621 C 0 0 0 0 0 0 3.6276 3.8450 0.6163 C 0 0 0 0 0 0 2.3642 4.1870 0.1984 C 0 0 0 0 0 0 1.2864 3.2920 0.2990 C 0 0 0 0 0 0 2.3378 5.4244 -0.2856 N 0 0 0 0 0 0 3.6561 5.7962 -0.1303 N 0 0 0 0 0 0 4.4825 4.8430 0.4239 N 0 0 0 0 0 0 4.1332 7.0810 -0.5177 C 0 0 0 0 0 0 3.2549 8.0353 -1.0856 C 0 0 0 0 0 0 3.7280 9.3066 -1.4688 C 0 0 0 0 0 0 5.0832 9.6383 -1.2889 C 0 0 0 0 0 0 5.9662 8.6993 -0.7258 C 0 0 0 0 0 0 5.4948 7.4275 -0.3421 C 0 0 0 0 0 0 5.5363 10.8586 -1.6570 F 0 0 0 0 0 0 -0.7318 -4.3706 -0.3540 H 0 0 0 0 0 0 0.8147 -4.5610 0.4619 H 0 0 0 0 0 0 -0.6670 -4.6225 1.4084 H 0 0 0 0 0 0 -2.6756 -3.5869 0.5990 H 0 0 0 0 0 0 -4.6486 -2.2218 1.0776 H 0 0 0 0 0 0 -4.4029 0.1473 1.7915 H 0 0 0 0 0 0 -2.1470 1.1371 2.0361 H 0 0 0 0 0 0 -0.4131 1.3989 0.4158 H 0 0 0 0 0 0 3.0615 0.6871 1.6853 H 0 0 0 0 0 0 4.9014 2.3222 1.4825 H 0 0 0 0 0 0 0.3065 3.5934 -0.0396 H 0 0 0 0 0 0 2.2112 7.7979 -1.2311 H 0 0 0 0 0 0 3.0534 10.0304 -1.9015 H 0 0 0 0 0 0 7.0060 8.9577 -0.5892 H 0 0 0 0 0 0 6.1871 6.7190 0.0889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01208457 > 36.6223 > 8.37302e-05 > 1 > ZINC01208457-878 $$$$ ZINC01208529 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.7765 3.3993 0.1824 C 0 0 0 0 0 0 5.9959 1.9392 -0.2161 C 0 0 0 0 0 0 7.2987 1.3639 -0.1639 C 0 0 0 0 0 0 7.4916 0.0328 -0.5908 C 0 0 0 0 0 0 6.4082 -0.7430 -1.0328 C 0 0 0 0 0 0 5.1172 -0.1926 -1.0533 C 0 0 0 0 0 0 4.8991 1.1480 -0.6565 C 0 0 0 0 0 0 3.5926 1.7106 -0.6311 N 0 0 0 0 0 0 2.5164 1.4016 -1.3754 C 0 0 0 0 0 0 2.4839 0.5319 -2.2439 O 0 0 0 0 0 0 1.3119 2.2484 -1.0804 C 0 0 0 0 0 0 1.4433 3.6552 -1.1194 C 0 0 0 0 0 0 0.3365 4.4841 -0.8746 C 0 0 0 0 0 0 -0.9151 3.9148 -0.5901 C 0 0 0 0 0 0 -1.0600 2.5155 -0.5519 C 0 0 0 0 0 0 0.0484 1.6640 -0.7977 C 0 0 0 0 0 0 -0.0418 0.2883 -0.7411 O 0 0 0 0 0 0 -1.3270 -0.3094 -0.6539 C 0 0 0 0 0 0 0.5365 6.3741 -0.9280 Br 0 0 0 0 0 0 8.4775 2.0950 0.3073 C 0 0 0 0 0 0 8.5493 2.9653 1.3282 N 0 0 0 0 0 0 9.8782 3.3314 1.3467 C 0 0 0 0 0 0 10.5616 2.6477 0.3251 C 0 0 0 0 0 0 9.6600 1.8447 -0.3435 O 0 0 0 0 0 0 11.9322 2.8391 0.1251 C 0 0 0 0 0 0 12.5704 3.7423 0.9937 C 0 0 0 0 0 0 11.7979 4.3818 1.9893 C 0 0 0 0 0 0 10.4697 4.1909 2.1760 N 0 0 0 0 0 0 5.7062 3.4868 1.2672 H 0 0 0 0 0 0 6.6029 4.0249 -0.1549 H 0 0 0 0 0 0 4.8822 3.8379 -0.2569 H 0 0 0 0 0 0 8.4795 -0.4049 -0.5647 H 0 0 0 0 0 0 6.5627 -1.7658 -1.3448 H 0 0 0 0 0 0 4.3004 -0.8242 -1.3715 H 0 0 0 0 0 0 3.4602 2.4813 0.0017 H 0 0 0 0 0 0 2.3935 4.1100 -1.3584 H 0 0 0 0 0 0 -1.7649 4.5539 -0.4011 H 0 0 0 0 0 0 -2.0373 2.1196 -0.3231 H 0 0 0 0 0 0 -1.9756 0.0142 -1.4692 H 0 0 0 0 0 0 -1.2234 -1.3920 -0.7264 H 0 0 0 0 0 0 -1.8050 -0.0883 0.3011 H 0 0 0 0 0 0 12.4690 2.3203 -0.6551 H 0 0 0 0 0 0 13.6274 3.9452 0.9048 H 0 0 0 0 0 0 12.2687 5.0793 2.6663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 28 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 M END > ZINC01208529 > -11.1782 > 3.42242e-05 > 1 > ZINC01208529-879 $$$$ ZINC01208664 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -7.7718 -12.2836 -0.9700 C 0 0 0 0 0 0 -7.2340 -10.8519 -0.9492 C 0 0 0 0 0 0 -5.8331 -10.9044 -0.7215 O 0 0 0 0 0 0 -5.1339 -9.7191 -0.6650 C 0 0 0 0 0 0 -3.7467 -9.8089 -0.4408 C 0 0 0 0 0 0 -2.9494 -8.6501 -0.3676 C 0 0 0 0 0 0 -3.5281 -7.3692 -0.5182 C 0 0 0 0 0 0 -4.9211 -7.2775 -0.7434 C 0 0 0 0 0 0 -5.7178 -8.4377 -0.8165 C 0 0 0 0 0 0 -2.7249 -6.1955 -0.4445 N 0 0 0 0 0 0 -1.3645 -6.2486 -0.2296 N 0 0 0 0 0 0 -1.0536 -4.9576 -0.2398 C 0 0 0 0 0 0 0.2164 -4.3878 -0.0641 C 0 0 0 0 0 0 0.3239 -2.9792 -0.1089 C 0 0 0 0 0 0 -0.8247 -2.1662 -0.3341 C 0 0 0 0 0 0 -2.0917 -2.7793 -0.4971 C 0 0 0 0 0 0 -2.1680 -4.1811 -0.4476 C 0 0 0 0 0 0 -3.2568 -4.9307 -0.5821 N 0 0 0 0 0 0 -0.7829 -0.7449 -0.3713 N 0 0 0 0 0 0 0.2684 0.0736 -0.5469 C 0 0 0 0 0 0 1.4094 -0.2929 -0.8188 O 0 0 0 0 0 0 -0.0672 1.5377 -0.4993 C 0 0 0 0 0 0 -1.0322 2.0394 0.4075 C 0 0 0 0 0 0 -1.3214 3.4186 0.4470 C 0 0 0 0 0 0 -0.6449 4.3078 -0.4086 C 0 0 0 0 0 0 0.3272 3.8197 -1.3008 C 0 0 0 0 0 0 0.6186 2.4414 -1.3417 C 0 0 0 0 0 0 -0.9258 5.6308 -0.3685 F 0 0 0 0 0 0 -8.8480 -12.2948 -1.1426 H 0 0 0 0 0 0 -7.2986 -12.8661 -1.7608 H 0 0 0 0 0 0 -7.5781 -12.7864 -0.0223 H 0 0 0 0 0 0 -7.7278 -10.2862 -0.1575 H 0 0 0 0 0 0 -7.4472 -10.3662 -1.9027 H 0 0 0 0 0 0 -3.2895 -10.7807 -0.3238 H 0 0 0 0 0 0 -1.8882 -8.7533 -0.1948 H 0 0 0 0 0 0 -5.3901 -6.3119 -0.8625 H 0 0 0 0 0 0 -6.7757 -8.3152 -0.9902 H 0 0 0 0 0 0 1.0841 -5.0084 0.1032 H 0 0 0 0 0 0 1.3015 -2.5447 0.0391 H 0 0 0 0 0 0 -2.9876 -2.1999 -0.6627 H 0 0 0 0 0 0 -1.6679 -0.2707 -0.2981 H 0 0 0 0 0 0 -1.5465 1.3788 1.0904 H 0 0 0 0 0 0 -2.0569 3.8028 1.1385 H 0 0 0 0 0 0 0.8510 4.5060 -1.9497 H 0 0 0 0 0 0 1.3734 2.0743 -2.0238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01208664 > 24.9751 > 8.44765e-05 > 1 > ZINC01208664-880 $$$$ ZINC01210623 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.8067 -0.6327 -0.1885 C 0 0 0 0 0 0 2.5174 0.1617 -0.2187 C 0 0 0 0 0 0 1.4412 -0.2629 -1.0235 C 0 0 0 0 0 0 0.2416 0.4754 -1.0479 C 0 0 0 0 0 0 0.1032 1.6445 -0.2682 C 0 0 0 0 0 0 1.1861 2.0638 0.5389 C 0 0 0 0 0 0 2.3858 1.3262 0.5639 C 0 0 0 0 0 0 -1.1619 2.3949 -0.3145 C 0 0 0 0 0 0 -1.3478 3.4672 0.3696 N 0 0 0 0 0 0 -2.5488 4.0822 0.2559 N 0 0 0 0 0 0 -2.8785 5.1999 0.9205 C 0 0 0 0 0 0 -2.1237 5.7740 1.7028 O 0 0 0 0 0 0 -4.2793 5.7700 0.6662 C 0 0 1 0 0 0 -4.7815 5.1844 -0.1047 H 0 0 0 0 0 0 -5.1162 5.7528 1.9517 C 0 0 0 0 0 0 -5.4225 7.2116 2.2244 C 0 0 0 0 0 0 -6.0339 7.5416 3.2388 O 0 0 0 0 0 0 -4.9612 8.0203 1.2487 N 0 0 0 0 0 0 -4.2342 7.2525 0.2390 C 0 0 0 0 0 0 -5.1226 9.4462 1.1426 C 0 0 0 0 0 0 -6.1562 10.1435 1.8214 C 0 0 0 0 0 0 -6.2999 11.5381 1.6875 C 0 0 0 0 0 0 -5.4184 12.2639 0.8688 C 0 0 0 0 0 0 -4.3941 11.5910 0.1812 C 0 0 0 0 0 0 -4.2495 10.1961 0.3135 C 0 0 0 0 0 0 -5.5958 13.9713 0.7028 Cl 0 0 0 0 0 0 3.9716 -1.1467 -1.1359 H 0 0 0 0 0 0 4.6616 0.0198 -0.0080 H 0 0 0 0 0 0 3.7704 -1.3786 0.6058 H 0 0 0 0 0 0 1.5308 -1.1565 -1.6245 H 0 0 0 0 0 0 -0.5722 0.1344 -1.6713 H 0 0 0 0 0 0 1.1034 2.9549 1.1459 H 0 0 0 0 0 0 3.2021 1.6606 1.1881 H 0 0 0 0 0 0 -1.9548 2.0097 -0.9576 H 0 0 0 0 0 0 -3.2106 3.6479 -0.3677 H 0 0 0 0 0 0 -6.0484 5.2049 1.8174 H 0 0 0 0 0 0 -4.5947 5.3263 2.8108 H 0 0 0 0 0 0 -3.2064 7.6115 0.1627 H 0 0 0 0 0 0 -4.7039 7.3909 -0.7354 H 0 0 0 0 0 0 -6.8674 9.6298 2.4502 H 0 0 0 0 0 0 -7.0907 12.0518 2.2140 H 0 0 0 0 0 0 -3.7160 12.1484 -0.4480 H 0 0 0 0 0 0 -3.4441 9.7266 -0.2289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01210623 > 13_S_11_19_15_14 > 19.7066 > 8.03924e-05 > 1 > 13_S_11_19_15_14 > 13_S_11_19_15_14 > ZINC01210623-881 $$$$ ZINC01210625 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.9203 4.1371 0.0654 C 0 0 0 0 0 0 3.5919 3.4101 0.1009 C 0 0 0 0 0 0 3.4686 2.1912 0.7974 C 0 0 0 0 0 0 2.2331 1.5148 0.8267 C 0 0 0 0 0 0 1.1081 2.0474 0.1600 C 0 0 0 0 0 0 1.2392 3.2699 -0.5390 C 0 0 0 0 0 0 2.4740 3.9467 -0.5688 C 0 0 0 0 0 0 -0.1692 1.3182 0.2084 C 0 0 0 0 0 0 -1.2287 1.7526 -0.3756 N 0 0 0 0 0 0 -2.3531 1.0056 -0.2699 N 0 0 0 0 0 0 -3.5225 1.3362 -0.8382 C 0 0 0 0 0 0 -3.6875 2.3486 -1.5158 O 0 0 0 0 0 0 -4.6996 0.3803 -0.6085 C 0 0 2 0 0 0 -4.3992 -0.4181 0.0709 H 0 0 0 0 0 0 -5.1763 -0.2254 -1.9348 C 0 0 0 0 0 0 -6.6064 0.2548 -2.0787 C 0 0 0 0 0 0 -7.2553 -0.0118 -3.0885 O 0 0 0 0 0 0 -7.0193 0.9558 -1.0032 N 0 0 0 0 0 0 -5.9345 1.1072 -0.0348 C 0 0 0 0 0 0 -8.3268 1.5078 -0.7657 C 0 0 0 0 0 0 -9.4845 1.0240 -1.4298 C 0 0 0 0 0 0 -10.7545 1.5732 -1.1669 C 0 0 0 0 0 0 -10.8952 2.6122 -0.2316 C 0 0 0 0 0 0 -9.7627 3.0991 0.4429 C 0 0 0 0 0 0 -8.4920 2.5505 0.1816 C 0 0 0 0 0 0 -12.4507 3.2830 0.0922 Cl 0 0 0 0 0 0 5.5014 3.8166 -0.7997 H 0 0 0 0 0 0 4.7721 5.2154 -0.0009 H 0 0 0 0 0 0 5.5016 3.9334 0.9651 H 0 0 0 0 0 0 4.3207 1.7696 1.3112 H 0 0 0 0 0 0 2.1580 0.5818 1.3661 H 0 0 0 0 0 0 0.3923 3.6968 -1.0585 H 0 0 0 0 0 0 2.5561 4.8787 -1.1095 H 0 0 0 0 0 0 -0.1946 0.3796 0.7643 H 0 0 0 0 0 0 -2.2717 0.1581 0.2691 H 0 0 0 0 0 0 -4.5970 0.1002 -2.8009 H 0 0 0 0 0 0 -5.1598 -1.3146 -1.9085 H 0 0 0 0 0 0 -6.2323 0.6732 0.9202 H 0 0 0 0 0 0 -5.7278 2.1653 0.1347 H 0 0 0 0 0 0 -9.4314 0.2179 -2.1457 H 0 0 0 0 0 0 -11.6236 1.1940 -1.6839 H 0 0 0 0 0 0 -9.8702 3.8980 1.1617 H 0 0 0 0 0 0 -7.6528 2.9625 0.7197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01210625 > 13_R_11_19_15_14 > 19.7066 > 0.000100959 > 1 > 13_R_11_19_15_14 > 13_R_11_19_15_14 > ZINC01210625-882 $$$$ ZINC01211759 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.7775 3.4011 0.1781 C 0 0 0 0 0 0 5.9961 1.9391 -0.2137 C 0 0 0 0 0 0 7.2983 1.3628 -0.1570 C 0 0 0 0 0 0 7.4906 0.0296 -0.5776 C 0 0 0 0 0 0 6.4072 -0.7471 -1.0179 C 0 0 0 0 0 0 5.1167 -0.1955 -1.0429 C 0 0 0 0 0 0 4.8993 1.1470 -0.6524 C 0 0 0 0 0 0 3.5932 1.7109 -0.6316 N 0 0 0 0 0 0 2.5179 1.3997 -1.3763 C 0 0 0 0 0 0 2.4862 0.5265 -2.2413 O 0 0 0 0 0 0 1.3138 2.2487 -1.0858 C 0 0 0 0 0 0 1.4462 3.6553 -1.1297 C 0 0 0 0 0 0 0.3399 4.4864 -0.8883 C 0 0 0 0 0 0 -0.9122 3.9184 -0.6024 C 0 0 0 0 0 0 -1.0581 2.5194 -0.5594 C 0 0 0 0 0 0 0.0497 1.6661 -0.8017 C 0 0 0 0 0 0 -0.0416 0.2906 -0.7403 O 0 0 0 0 0 0 -1.3273 -0.3056 -0.6520 C 0 0 0 0 0 0 0.5215 6.1997 -0.9436 Cl 0 0 0 0 0 0 8.4772 2.0949 0.3126 C 0 0 0 0 0 0 8.5484 2.9706 1.3290 N 0 0 0 0 0 0 9.8777 3.3349 1.3480 C 0 0 0 0 0 0 10.5621 2.6448 0.3314 C 0 0 0 0 0 0 9.6606 1.8395 -0.3346 O 0 0 0 0 0 0 11.9333 2.8332 0.1331 C 0 0 0 0 0 0 12.5711 3.7401 0.9980 C 0 0 0 0 0 0 11.7976 4.3862 1.9886 C 0 0 0 0 0 0 10.4688 4.1981 2.1738 N 0 0 0 0 0 0 5.7062 3.4934 1.2625 H 0 0 0 0 0 0 6.6047 4.0245 -0.1613 H 0 0 0 0 0 0 4.8838 3.8383 -0.2639 H 0 0 0 0 0 0 8.4780 -0.4090 -0.5481 H 0 0 0 0 0 0 6.5611 -1.7715 -1.3251 H 0 0 0 0 0 0 4.2997 -0.8276 -1.3596 H 0 0 0 0 0 0 3.4598 2.4845 -0.0024 H 0 0 0 0 0 0 2.3975 4.1075 -1.3701 H 0 0 0 0 0 0 -1.7626 4.5578 -0.4160 H 0 0 0 0 0 0 -2.0357 2.1250 -0.3298 H 0 0 0 0 0 0 -1.9750 0.0159 -1.4688 H 0 0 0 0 0 0 -1.2246 -1.3885 -0.7207 H 0 0 0 0 0 0 -1.8057 -0.0808 0.3020 H 0 0 0 0 0 0 12.4709 2.3094 -0.6433 H 0 0 0 0 0 0 13.6286 3.9411 0.9100 H 0 0 0 0 0 0 12.2682 5.0866 2.6627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 28 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 M END > ZINC01211759 > -10.5816 > 9.35198e-05 > 1 > ZINC01211759-883 $$$$ ZINC01212952 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 7.0818 4.6616 0.8990 C 0 0 0 0 0 0 5.5930 4.7328 0.5330 C 0 0 0 0 0 0 5.3650 5.5351 -0.7571 C 0 0 0 0 0 0 5.0588 3.3818 0.3912 N 0 0 0 0 0 0 3.8022 3.0159 0.6811 C 0 0 0 0 0 0 2.9374 3.8012 1.0705 O 0 0 0 0 0 0 3.4599 1.5801 0.4269 C 0 0 0 0 0 0 4.3423 0.4684 0.4485 C 0 0 0 0 0 0 3.6925 -0.6655 0.2186 N 0 0 0 0 0 0 2.3777 -0.3356 0.0805 N 0 0 0 0 0 0 2.2289 1.0456 0.1741 C 0 0 0 0 0 0 1.0799 1.7623 0.0946 N 0 0 0 0 0 0 0.1251 1.6657 -0.8404 C 0 0 0 0 0 0 0.1426 0.8633 -1.7706 O 0 0 0 0 0 0 -0.9878 2.6601 -0.6812 C 0 0 0 0 0 0 -0.6698 4.0322 -0.5391 C 0 0 0 0 0 0 -1.6880 4.9957 -0.4076 C 0 0 0 0 0 0 -3.0366 4.5966 -0.4190 C 0 0 0 0 0 0 -3.3635 3.2348 -0.5584 C 0 0 0 0 0 0 -2.3509 2.2628 -0.6887 C 0 0 0 0 0 0 -2.8332 0.6045 -0.8023 Cl 0 0 0 0 0 0 1.4200 -1.3675 -0.0853 C 0 0 0 0 0 0 0.2193 -1.3622 0.6589 C 0 0 0 0 0 0 -0.7271 -2.3914 0.4871 C 0 0 0 0 0 0 -0.4725 -3.4387 -0.4193 C 0 0 0 0 0 0 0.7306 -3.4588 -1.1512 C 0 0 0 0 0 0 1.6755 -2.4276 -0.9821 C 0 0 0 0 0 0 7.6674 4.1746 0.1184 H 0 0 0 0 0 0 7.4948 5.6606 1.0446 H 0 0 0 0 0 0 7.2347 4.1103 1.8277 H 0 0 0 0 0 0 5.0736 5.2394 1.3501 H 0 0 0 0 0 0 5.8614 5.0746 -1.6119 H 0 0 0 0 0 0 4.3020 5.6118 -0.9902 H 0 0 0 0 0 0 5.7482 6.5514 -0.6590 H 0 0 0 0 0 0 5.6798 2.6776 0.0260 H 0 0 0 0 0 0 5.4077 0.4404 0.6246 H 0 0 0 0 0 0 1.0254 2.5695 0.6989 H 0 0 0 0 0 0 0.3621 4.3569 -0.5442 H 0 0 0 0 0 0 -1.4340 6.0414 -0.3038 H 0 0 0 0 0 0 -3.8211 5.3331 -0.3203 H 0 0 0 0 0 0 -4.3993 2.9282 -0.5604 H 0 0 0 0 0 0 0.0171 -0.5665 1.3593 H 0 0 0 0 0 0 -1.6504 -2.3744 1.0474 H 0 0 0 0 0 0 -1.2002 -4.2259 -0.5539 H 0 0 0 0 0 0 0.9287 -4.2617 -1.8459 H 0 0 0 0 0 0 2.5970 -2.4415 -1.5455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01212952 > 17.5419 > 7.53128e-05 > 1 > ZINC01212952-884 $$$$ ZINC01214858 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 12.7573 6.8883 0.1272 C 0 0 0 0 0 0 12.2102 8.1945 0.0331 O 0 0 0 0 0 0 10.8368 8.3281 -0.0038 C 0 0 0 0 0 0 9.9362 7.2353 0.0460 C 0 0 0 0 0 0 8.5444 7.4477 0.0037 C 0 0 0 0 0 0 8.0131 8.7532 -0.0891 C 0 0 0 0 0 0 8.9133 9.8404 -0.1385 C 0 0 0 0 0 0 10.3057 9.6332 -0.0967 C 0 0 0 0 0 0 11.3554 11.0036 -0.1608 Cl 0 0 0 0 0 0 6.5712 8.9781 -0.1331 C 0 0 0 0 0 0 5.8088 10.1108 -0.2205 C 0 0 0 0 0 0 4.4498 9.6875 -0.2218 C 0 0 0 0 0 0 4.4766 8.3234 -0.1350 C 0 0 0 0 0 0 5.7649 7.8816 -0.0803 O 0 0 0 0 0 0 3.4073 7.3582 -0.0961 C 0 0 0 0 0 0 3.6246 6.0954 -0.0122 N 0 0 0 0 0 0 2.5466 5.2746 0.0175 N 0 0 0 0 0 0 2.6309 3.9356 0.0877 C 0 0 0 0 0 0 3.6933 3.3171 0.0613 O 0 0 0 0 0 0 1.3269 3.1966 0.1121 C 0 0 0 0 0 0 1.2107 1.9399 -0.5134 C 0 0 0 0 0 0 -0.0218 1.2625 -0.4568 C 0 0 0 0 0 0 -1.0874 1.8606 0.2362 C 0 0 0 0 0 0 -0.9833 3.0534 0.8537 N 0 0 0 0 0 0 0.2032 3.6913 0.8039 C 0 0 0 0 0 0 12.4423 6.3891 1.0445 H 0 0 0 0 0 0 12.4798 6.2768 -0.7325 H 0 0 0 0 0 0 13.8449 6.9554 0.1458 H 0 0 0 0 0 0 10.2871 6.2176 0.1170 H 0 0 0 0 0 0 7.8865 6.5897 0.0438 H 0 0 0 0 0 0 8.5490 10.8543 -0.2096 H 0 0 0 0 0 0 6.1874 11.1200 -0.2766 H 0 0 0 0 0 0 3.5656 10.3051 -0.2793 H 0 0 0 0 0 0 2.3918 7.7548 -0.1422 H 0 0 0 0 0 0 1.6456 5.7231 -0.0254 H 0 0 0 0 0 0 2.0506 1.5021 -1.0345 H 0 0 0 0 0 0 -0.1464 0.3001 -0.9308 H 0 0 0 0 0 0 -2.0468 1.3684 0.2985 H 0 0 0 0 0 0 0.2441 4.6359 1.3266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 M END > ZINC01214858 > -6.74044 > 6.78832e-05 > 1 > ZINC01214858-885 $$$$ ZINC01223303 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 9.8785 7.4613 -0.1159 C 0 0 0 0 0 0 8.7607 8.4539 -0.0241 C 0 0 0 0 0 0 8.8910 9.8182 0.0565 C 0 0 0 0 0 0 7.6280 10.3822 0.1285 N 0 0 0 0 0 0 7.4657 11.3751 0.1980 H 0 0 0 0 0 0 6.6513 9.4101 0.0916 C 0 0 0 0 0 0 7.3493 8.1722 -0.0069 C 0 0 0 0 0 0 6.5704 6.9935 -0.0639 C 0 0 0 0 0 0 5.1578 7.0340 -0.0243 C 0 0 0 0 0 0 4.5005 8.2818 0.0746 C 0 0 0 0 0 0 5.2481 9.4744 0.1328 C 0 0 0 0 0 0 4.3966 5.7859 -0.0862 C 0 0 0 0 0 0 4.8639 4.5346 -0.1812 N 0 0 0 0 0 0 3.7590 3.7151 -0.2054 N 0 0 0 0 0 0 2.7078 4.5332 -0.1235 C 0 0 0 0 0 0 3.0388 5.8442 -0.0455 O 0 0 0 0 0 0 1.0041 4.1233 -0.1038 S 0 0 0 0 0 0 1.1949 2.3174 -0.2469 C 0 0 0 0 0 0 -0.1365 1.5622 -0.3106 C 0 0 0 0 0 0 -1.1767 2.1806 -0.5351 O 0 0 0 0 0 0 -0.0722 0.0840 -0.0998 C 0 0 0 0 0 0 1.1382 -0.6243 -0.3139 C 0 0 0 0 0 0 1.1980 -2.0206 -0.1379 C 0 0 0 0 0 0 0.0479 -2.7308 0.2491 C 0 0 0 0 0 0 -1.1604 -2.0415 0.4577 C 0 0 0 0 0 0 -1.2264 -0.6453 0.2839 C 0 0 0 0 0 0 -2.4099 -0.0286 0.5131 F 0 0 0 0 0 0 10.1302 10.6507 0.0755 C 0 0 0 0 0 0 10.2801 7.4166 -1.1282 H 0 0 0 0 0 0 10.6966 7.7222 0.5556 H 0 0 0 0 0 0 9.5453 6.4586 0.1519 H 0 0 0 0 0 0 7.0726 6.0406 -0.1400 H 0 0 0 0 0 0 3.4205 8.3278 0.1058 H 0 0 0 0 0 0 4.7452 10.4266 0.2078 H 0 0 0 0 0 0 1.7714 1.9570 0.6051 H 0 0 0 0 0 0 1.7635 2.0981 -1.1504 H 0 0 0 0 0 0 2.0393 -0.1167 -0.6252 H 0 0 0 0 0 0 2.1268 -2.5485 -0.3043 H 0 0 0 0 0 0 0.0897 -3.8021 0.3839 H 0 0 0 0 0 0 -2.0476 -2.5810 0.7551 H 0 0 0 0 0 0 10.8688 10.2608 -0.6255 H 0 0 0 0 0 0 9.9232 11.6842 -0.2024 H 0 0 0 0 0 0 10.5795 10.6499 1.0689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC01223303 > 5.24714 > 9.84284e-05 > 1 > ZINC01223303-886 $$$$ ZINC01225066 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.0784 12.1952 -2.7098 C 0 0 0 0 0 0 3.9017 13.1136 -1.8215 C 0 0 0 0 0 0 4.3415 14.3511 -2.3378 C 0 0 0 0 0 0 5.1047 15.2243 -1.5420 C 0 0 0 0 0 0 5.4350 14.8615 -0.2245 C 0 0 0 0 0 0 5.0010 13.6291 0.2987 C 0 0 0 0 0 0 4.2248 12.7454 -0.4909 C 0 0 0 0 0 0 3.7672 11.4807 -0.0268 N 0 0 0 0 0 0 3.7314 10.9536 1.2091 C 0 0 0 0 0 0 4.1243 11.5279 2.2223 O 0 0 0 0 0 0 3.1364 9.5399 1.3277 C 0 0 2 0 0 0 2.1909 9.6853 1.8507 H 0 0 0 0 0 0 4.0357 8.6327 2.1886 C 0 0 0 0 0 0 2.7808 8.7556 -0.2923 S 0 0 0 0 0 0 1.6733 7.4789 0.2157 C 0 0 0 0 0 0 0.8367 7.5736 1.2483 N 0 0 0 0 0 0 0.1661 6.3741 1.2879 N 0 0 0 0 0 0 0.6605 5.6415 0.2856 C 0 0 0 0 0 0 1.5877 6.3051 -0.4395 N 0 0 0 0 0 0 2.3135 5.8700 -1.6219 C 0 0 0 0 0 0 0.1682 4.2980 0.0043 C 0 0 0 0 0 0 -1.1309 3.8760 -0.1124 C 0 0 0 0 0 0 -1.2407 2.4769 -0.3703 C 0 0 0 0 0 0 -0.0223 1.8509 -0.4336 C 0 0 0 0 0 0 1.2890 2.9693 -0.1661 S 0 0 0 0 0 0 2.1092 11.9910 -2.2535 H 0 0 0 0 0 0 2.8976 12.6435 -3.6870 H 0 0 0 0 0 0 3.5980 11.2497 -2.8673 H 0 0 0 0 0 0 4.0957 14.6399 -3.3494 H 0 0 0 0 0 0 5.4383 16.1708 -1.9421 H 0 0 0 0 0 0 6.0242 15.5271 0.3892 H 0 0 0 0 0 0 5.2852 13.3848 1.3106 H 0 0 0 0 0 0 3.3737 10.8721 -0.7284 H 0 0 0 0 0 0 3.5642 7.6690 2.3788 H 0 0 0 0 0 0 4.9939 8.4494 1.7019 H 0 0 0 0 0 0 4.2403 9.0831 3.1611 H 0 0 0 0 0 0 1.7201 5.1504 -2.1859 H 0 0 0 0 0 0 2.5242 6.7185 -2.2728 H 0 0 0 0 0 0 3.2534 5.4060 -1.3226 H 0 0 0 0 0 0 -1.9921 4.5219 -0.0178 H 0 0 0 0 0 0 -2.1967 1.9871 -0.4913 H 0 0 0 0 0 0 0.1865 0.8043 -0.6069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 M END > ZINC01225066 > 11_S_14_9_13_12 > -2.57283 > 9.38185e-05 > 1 > 11_S_14_9_13_12 > 11_S_14_9_13_12 > ZINC01225066-887 $$$$ ZINC01226656 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -4.9551 15.4034 -0.8386 C 0 0 0 0 0 0 -3.8781 16.2695 -0.5745 C 0 0 0 0 0 0 -2.6258 15.7393 -0.2070 C 0 0 0 0 0 0 -2.4251 14.3500 -0.0969 C 0 0 0 0 0 0 -3.5192 13.4901 -0.3659 C 0 0 0 0 0 0 -4.7771 14.0111 -0.7346 C 0 0 0 0 0 0 -3.3295 12.1001 -0.2588 C 0 0 0 0 0 0 -2.0615 11.6004 0.1118 C 0 0 0 0 0 0 -1.0338 12.5436 0.3592 C 0 0 0 0 0 0 -1.2168 13.8748 0.2563 N 0 0 0 0 0 0 0.5555 12.0364 0.8192 Cl 0 0 0 0 0 0 -1.8336 10.1491 0.2318 C 0 0 0 0 0 0 -2.7704 9.2992 0.0075 N 0 0 0 0 0 0 -2.4626 7.9885 0.1436 N 0 0 0 0 0 0 -3.3204 6.9797 -0.0712 C 0 0 0 0 0 0 -4.4906 7.1512 -0.4138 O 0 0 0 0 0 0 -2.7718 5.5614 0.1435 C 0 0 1 0 0 0 -3.2036 5.1771 1.0690 H 0 0 0 0 0 0 -3.1297 4.6225 -1.0256 C 0 0 0 0 0 0 -2.6616 3.3062 -0.7455 O 0 0 0 0 0 0 -1.3731 3.2467 -0.2681 C 0 0 0 0 0 0 -0.7022 2.0088 -0.2761 C 0 0 0 0 0 0 0.6231 1.9161 0.1916 C 0 0 0 0 0 0 1.2820 3.0643 0.6718 C 0 0 0 0 0 0 0.6124 4.3033 0.6932 C 0 0 0 0 0 0 -0.7168 4.3997 0.2374 C 0 0 0 0 0 0 -1.3484 5.6209 0.2852 O 0 0 0 0 0 0 -5.9183 15.8081 -1.1211 H 0 0 0 0 0 0 -4.0112 17.3394 -0.6534 H 0 0 0 0 0 0 -1.7979 16.4011 -0.0039 H 0 0 0 0 0 0 -5.6070 13.3494 -0.9383 H 0 0 0 0 0 0 -4.1514 11.4275 -0.4599 H 0 0 0 0 0 0 -0.8411 9.7979 0.5186 H 0 0 0 0 0 0 -1.5154 7.7575 0.4098 H 0 0 0 0 0 0 -2.6913 4.9770 -1.9598 H 0 0 0 0 0 0 -4.2094 4.5785 -1.1735 H 0 0 0 0 0 0 -1.2062 1.1301 -0.6510 H 0 0 0 0 0 0 1.1341 0.9641 0.1779 H 0 0 0 0 0 0 2.2999 2.9943 1.0275 H 0 0 0 0 0 0 1.1174 5.1807 1.0687 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 M END > ZINC01226656 > 17_R_27_15_19_18 > -3.00328 > 0.000146934 > 1 > 17_R_27_15_19_18 > 17_R_27_15_19_18 > ZINC01226656-888 $$$$ ZINC01226658 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 4.0053 9.4689 -0.7558 C 0 0 0 0 0 0 3.2855 10.2669 0.1524 C 0 0 0 0 0 0 2.2674 9.6914 0.9375 C 0 0 0 0 0 0 1.9504 8.3235 0.8335 C 0 0 0 0 0 0 2.6839 7.5322 -0.0856 C 0 0 0 0 0 0 3.7053 8.0990 -0.8763 C 0 0 0 0 0 0 2.3753 6.1640 -0.1975 C 0 0 0 0 0 0 1.3487 5.6176 0.6040 C 0 0 0 0 0 0 0.6756 6.4933 1.4912 C 0 0 0 0 0 0 0.9723 7.8037 1.5975 N 0 0 0 0 0 0 -0.5970 5.9249 2.5170 Cl 0 0 0 0 0 0 1.0036 4.1878 0.5081 C 0 0 0 0 0 0 1.6189 3.3988 -0.2975 N 0 0 0 0 0 0 1.2292 2.1030 -0.3130 N 0 0 0 0 0 0 1.7573 1.1596 -1.1072 C 0 0 0 0 0 0 2.6653 1.3836 -1.9083 O 0 0 0 0 0 0 1.1747 -0.2543 -0.9661 C 0 0 2 0 0 0 1.9157 -0.8667 -0.4501 H 0 0 0 0 0 0 0.8460 -0.8810 -2.3357 C 0 0 0 0 0 0 0.3774 -2.2142 -2.1542 O 0 0 0 0 0 0 -0.5604 -2.3606 -1.1587 C 0 0 0 0 0 0 -1.3259 -3.5415 -1.1148 C 0 0 0 0 0 0 -2.3051 -3.7167 -0.1178 C 0 0 0 0 0 0 -2.5204 -2.7089 0.8421 C 0 0 0 0 0 0 -1.7499 -1.5302 0.8105 C 0 0 0 0 0 0 -0.7615 -1.3545 -0.1773 C 0 0 0 0 0 0 -0.0155 -0.1987 -0.1722 O 0 0 0 0 0 0 4.7880 9.9085 -1.3602 H 0 0 0 0 0 0 3.5133 11.3194 0.2475 H 0 0 0 0 0 0 1.7136 10.3010 1.6350 H 0 0 0 0 0 0 4.2606 7.4895 -1.5751 H 0 0 0 0 0 0 2.9231 5.5436 -0.8926 H 0 0 0 0 0 0 0.2040 3.7996 1.1410 H 0 0 0 0 0 0 0.4769 1.8352 0.3064 H 0 0 0 0 0 0 0.0911 -0.2951 -2.8625 H 0 0 0 0 0 0 1.7309 -0.9119 -2.9725 H 0 0 0 0 0 0 -1.1646 -4.3108 -1.8557 H 0 0 0 0 0 0 -2.8927 -4.6231 -0.0928 H 0 0 0 0 0 0 -3.2738 -2.8415 1.6051 H 0 0 0 0 0 0 -1.9120 -0.7623 1.5521 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 M END > ZINC01226658 > 17_S_27_15_19_18 > -3.00328 > 9.36121e-05 > 1 > 17_S_27_15_19_18 > 17_S_27_15_19_18 > ZINC01226658-889 $$$$ ZINC01230788 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -6.3970 9.2286 1.6638 C 0 0 0 0 0 0 -5.5376 8.0142 1.3874 C 0 0 0 0 0 0 -4.2526 8.0534 1.0278 C 0 0 0 0 0 0 -3.5394 6.8254 0.7795 C 0 0 0 0 0 0 -4.1349 5.5997 0.9376 C 0 0 0 0 0 0 -5.5864 5.6080 1.3825 C 0 0 0 0 0 0 -6.2323 4.5941 1.6424 O 0 0 0 0 0 0 -6.1990 6.8268 1.5482 O 0 0 0 0 0 0 -3.4193 4.2977 0.6115 C 0 0 0 0 0 0 -2.1477 4.3047 0.4184 N 0 0 0 0 0 0 -1.3621 3.1607 0.1979 C 0 0 0 0 0 0 -0.4696 3.1953 -0.8942 C 0 0 0 0 0 0 0.3832 2.1083 -1.1661 C 0 0 0 0 0 0 0.3639 0.9735 -0.3350 C 0 0 0 0 0 0 -0.5083 0.9298 0.7681 C 0 0 0 0 0 0 -1.3691 2.0113 1.0384 C 0 0 0 0 0 0 -2.4375 1.8916 2.4410 S 0 0 0 0 0 0 -4.1237 2.1359 1.7964 C 0 0 1 0 0 0 -4.6559 2.6899 2.5704 H 0 0 0 0 0 0 -4.1554 2.9529 0.4910 C 0 0 0 0 0 0 -4.8091 0.7859 1.6334 C 0 0 0 0 0 0 -4.2523 -0.2140 0.8074 C 0 0 0 0 0 0 -4.9026 -1.4530 0.6617 C 0 0 0 0 0 0 -6.1131 -1.7011 1.3366 C 0 0 0 0 0 0 -6.6864 -0.7061 2.1667 C 0 0 0 0 0 0 -6.0240 0.5300 2.3039 C 0 0 0 0 0 0 -7.8660 -0.8602 2.8614 O 0 0 0 0 0 0 -8.5503 -2.0994 2.7531 C 0 0 0 0 0 0 -2.2666 6.9802 0.3765 O 0 0 0 0 0 0 -6.4188 9.8858 0.7941 H 0 0 0 0 0 0 -7.4213 8.9353 1.8963 H 0 0 0 0 0 0 -6.0012 9.7889 2.5113 H 0 0 0 0 0 0 -3.7510 9.0045 0.9132 H 0 0 0 0 0 0 -0.4347 4.0656 -1.5334 H 0 0 0 0 0 0 1.0582 2.1502 -2.0088 H 0 0 0 0 0 0 1.0218 0.1406 -0.5375 H 0 0 0 0 0 0 -0.5193 0.0630 1.4126 H 0 0 0 0 0 0 -5.1772 3.0958 0.1482 H 0 0 0 0 0 0 -3.7264 2.3716 -0.3249 H 0 0 0 0 0 0 -3.3228 -0.0356 0.2865 H 0 0 0 0 0 0 -4.4710 -2.2166 0.0314 H 0 0 0 0 0 0 -6.5822 -2.6631 1.2007 H 0 0 0 0 0 0 -6.4641 1.2893 2.9343 H 0 0 0 0 0 0 -8.8525 -2.2990 1.7241 H 0 0 0 0 0 0 -7.9388 -2.9256 3.1182 H 0 0 0 0 0 0 -9.4543 -2.0651 3.3609 H 0 0 0 0 0 0 -1.8867 6.1063 0.3119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01230788 > 18_S_17_21_20_19 > 48.4946 > 0.000199706 > 1 > 18_S_17_21_20_19 > 18_S_17_21_20_19 > ZINC01230788-890 $$$$ ZINC01232241 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.6726 -6.0157 1.2631 C 0 0 0 0 0 0 4.3808 -6.6660 0.8045 C 0 0 0 0 0 0 3.2247 -6.1055 0.4242 C 0 0 0 0 0 0 2.3377 -7.1477 -0.0486 C 0 0 0 0 0 0 1.2169 -6.9999 -0.5375 O 0 0 0 0 0 0 3.0191 -8.3041 0.1234 N 0 0 0 0 0 0 4.2873 -8.0263 0.6543 N 0 0 0 0 0 0 4.6725 -8.9455 1.7223 C 0 0 0 0 0 0 2.6549 -9.5905 -0.3726 C 0 0 0 0 0 0 3.6243 -10.4120 -0.9928 C 0 0 0 0 0 0 3.2765 -11.6914 -1.4684 C 0 0 0 0 0 0 1.9572 -12.1616 -1.3259 C 0 0 0 0 0 0 0.9859 -11.3513 -0.7080 C 0 0 0 0 0 0 1.3328 -10.0719 -0.2320 C 0 0 0 0 0 0 2.8703 -4.7555 0.3602 N 0 0 0 0 0 0 2.8085 -3.8428 1.3661 C 0 0 0 0 0 0 3.0394 -4.2074 2.9874 S 0 0 0 0 0 0 2.5123 -2.6384 0.8029 N 0 0 0 0 0 0 2.2744 -1.4228 1.3409 C 0 0 0 0 0 0 2.1618 -1.1449 2.5330 O 0 0 0 0 0 0 2.0454 -0.3556 0.3073 C 0 0 0 0 0 0 1.0701 0.6393 0.5304 C 0 0 0 0 0 0 0.8492 1.6498 -0.4253 C 0 0 0 0 0 0 1.6035 1.6976 -1.6136 C 0 0 0 0 0 0 2.5974 0.7114 -1.8304 C 0 0 0 0 0 0 2.8185 -0.3023 -0.8764 C 0 0 0 0 0 0 1.3196 2.7206 -2.4910 O 0 0 0 0 0 0 2.0833 2.8137 -3.6844 C 0 0 0 0 0 0 5.8624 -5.1053 0.6948 H 0 0 0 0 0 0 5.6164 -5.7546 2.3197 H 0 0 0 0 0 0 6.5216 -6.6848 1.1227 H 0 0 0 0 0 0 5.1205 -9.8500 1.3112 H 0 0 0 0 0 0 5.4042 -8.4898 2.3901 H 0 0 0 0 0 0 3.8113 -9.2337 2.3272 H 0 0 0 0 0 0 4.6381 -10.0592 -1.1147 H 0 0 0 0 0 0 4.0220 -12.3112 -1.9452 H 0 0 0 0 0 0 1.6893 -13.1426 -1.6920 H 0 0 0 0 0 0 -0.0277 -11.7093 -0.5989 H 0 0 0 0 0 0 0.5767 -9.4615 0.2416 H 0 0 0 0 0 0 2.4072 -4.5269 -0.5048 H 0 0 0 0 0 0 2.4635 -2.6142 -0.1988 H 0 0 0 0 0 0 0.4857 0.6275 1.4406 H 0 0 0 0 0 0 0.0952 2.4022 -0.2437 H 0 0 0 0 0 0 3.2097 0.7169 -2.7192 H 0 0 0 0 0 0 3.6015 -1.0243 -1.0579 H 0 0 0 0 0 0 1.7446 3.6740 -4.2615 H 0 0 0 0 0 0 3.1430 2.9581 -3.4693 H 0 0 0 0 0 0 1.9573 1.9281 -4.3086 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01232241 > 41.4912 > 6.64962e-05 > 1 > ZINC01232241-891 $$$$ ZINC01233311 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 11.4831 -3.4440 -0.6282 C 0 0 0 0 0 0 10.1154 -3.7086 -0.4197 C 0 0 0 0 0 0 9.6725 -5.0147 -0.1051 C 0 0 0 0 0 0 10.6321 -6.0489 -0.0045 C 0 0 0 0 0 0 11.9997 -5.7865 -0.2126 C 0 0 0 0 0 0 12.4264 -4.4832 -0.5247 C 0 0 0 0 0 0 13.1497 -7.0654 -0.0842 Cl 0 0 0 0 0 0 8.2562 -5.2937 0.1117 C 0 0 0 0 0 0 7.5715 -6.4357 0.4269 C 0 0 0 0 0 0 6.1962 -6.0774 0.5051 C 0 0 0 0 0 0 6.1359 -4.7392 0.2319 C 0 0 0 0 0 0 7.3861 -4.2525 -0.0093 O 0 0 0 0 0 0 5.0128 -3.8385 0.1684 C 0 0 0 0 0 0 5.1463 -2.5906 -0.1030 N 0 0 0 0 0 0 4.0214 -1.8336 -0.1382 N 0 0 0 0 0 0 4.0078 -0.5126 -0.3733 C 0 0 0 0 0 0 5.0199 0.1703 -0.5199 O 0 0 0 0 0 0 2.6458 0.1184 -0.3641 C 0 0 0 0 0 0 1.5244 -0.5511 -0.9087 C 0 0 0 0 0 0 0.2561 0.0620 -0.8968 C 0 0 0 0 0 0 0.0938 1.3486 -0.3505 C 0 0 0 0 0 0 1.2217 2.0420 0.1608 C 0 0 0 0 0 0 2.4846 1.4208 0.1560 C 0 0 0 0 0 0 1.1069 3.3142 0.6720 O 0 0 0 0 0 0 -0.0933 3.9864 0.3083 C 0 0 0 0 0 0 -1.2894 3.0443 0.5161 C 0 0 0 0 0 0 -1.1609 1.9136 -0.3393 O 0 0 0 0 0 0 11.8083 -2.4419 -0.8677 H 0 0 0 0 0 0 9.4085 -2.8937 -0.5043 H 0 0 0 0 0 0 10.3324 -7.0586 0.2337 H 0 0 0 0 0 0 13.4751 -4.2828 -0.6840 H 0 0 0 0 0 0 8.0113 -7.4090 0.5817 H 0 0 0 0 0 0 5.3581 -6.7195 0.7330 H 0 0 0 0 0 0 4.0307 -4.2713 0.3650 H 0 0 0 0 0 0 3.1485 -2.3037 0.0378 H 0 0 0 0 0 0 1.6266 -1.5310 -1.3516 H 0 0 0 0 0 0 -0.5998 -0.4530 -1.3080 H 0 0 0 0 0 0 3.3401 1.9527 0.5489 H 0 0 0 0 0 0 -0.1994 4.8785 0.9257 H 0 0 0 0 0 0 -0.0340 4.3161 -0.7299 H 0 0 0 0 0 0 -1.3494 2.7177 1.5553 H 0 0 0 0 0 0 -2.2225 3.5580 0.2843 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01233311 > 20.75 > 7.64094e-05 > 1 > ZINC01233311-892 $$$$ ZINC01240552 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 8.1588 7.3876 -0.9628 C 0 0 0 0 0 0 8.3340 6.3999 0.2003 C 0 0 0 0 0 0 8.6282 7.1243 1.5223 C 0 0 0 0 0 0 7.1348 5.4705 0.3290 C 0 0 0 0 0 0 7.2988 4.0790 0.1665 C 0 0 0 0 0 0 6.1939 3.2138 0.2872 C 0 0 0 0 0 0 4.9076 3.7266 0.5603 C 0 0 0 0 0 0 4.7480 5.1206 0.7408 C 0 0 0 0 0 0 5.8534 5.9854 0.6208 C 0 0 0 0 0 0 3.7433 2.7875 0.6944 C 0 0 0 0 0 0 3.9040 1.6544 1.1454 O 0 0 0 0 0 0 2.5862 3.2689 0.2046 N 0 0 0 0 0 0 1.2890 2.6840 0.1823 C 0 0 0 0 0 0 0.9256 1.5669 0.9831 C 0 0 0 0 0 0 -0.3815 1.0407 0.9296 C 0 0 0 0 0 0 -1.3092 1.6503 0.0737 C 0 0 0 0 0 0 -0.9916 2.7643 -0.7291 C 0 0 0 0 0 0 0.3204 3.2806 -0.6639 C 0 0 0 0 0 0 -2.1048 3.1398 -1.4543 N 0 0 0 0 0 0 -3.0397 2.2533 -1.0734 C 0 0 0 0 0 0 -2.6318 1.3228 -0.1502 O 0 0 0 0 0 0 -4.4251 2.1827 -1.5348 C 0 0 0 0 0 0 -5.3117 1.1943 -1.0595 C 0 0 0 0 0 0 -6.6356 1.1725 -1.5371 C 0 0 0 0 0 0 -7.0271 2.1421 -2.4754 C 0 0 0 0 0 0 -6.1933 3.0917 -2.9385 N 0 0 0 0 0 0 -4.9235 3.1070 -2.4764 C 0 0 0 0 0 0 9.0454 8.0099 -1.0865 H 0 0 0 0 0 0 7.9961 6.8573 -1.9017 H 0 0 0 0 0 0 7.3087 8.0515 -0.8053 H 0 0 0 0 0 0 9.2062 5.7858 -0.0295 H 0 0 0 0 0 0 8.7951 6.4089 2.3284 H 0 0 0 0 0 0 9.5224 7.7425 1.4414 H 0 0 0 0 0 0 7.8041 7.7725 1.8206 H 0 0 0 0 0 0 8.2732 3.6642 -0.0473 H 0 0 0 0 0 0 6.3327 2.1479 0.1680 H 0 0 0 0 0 0 3.7830 5.5388 0.9880 H 0 0 0 0 0 0 5.7160 7.0475 0.7619 H 0 0 0 0 0 0 2.6842 4.1697 -0.2339 H 0 0 0 0 0 0 1.6362 1.0975 1.6504 H 0 0 0 0 0 0 -0.6656 0.1904 1.5301 H 0 0 0 0 0 0 0.5549 4.1306 -1.2845 H 0 0 0 0 0 0 -4.9898 0.4579 -0.3378 H 0 0 0 0 0 0 -7.3383 0.4283 -1.1926 H 0 0 0 0 0 0 -8.0350 2.1554 -2.8634 H 0 0 0 0 0 0 -4.2914 3.8864 -2.8762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 M END > ZINC01240552 > -1.8413 > 8.26264e-05 > 1 > ZINC01240552-893 $$$$ ZINC01243741 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.7847 3.4718 -0.9403 C 0 0 0 0 0 0 1.4417 2.8525 -0.6129 C 0 0 0 0 0 0 1.1308 1.5551 -1.0682 C 0 0 0 0 0 0 -0.1187 0.9797 -0.7651 C 0 0 0 0 0 0 -1.0716 1.7010 -0.0124 C 0 0 0 0 0 0 -0.7502 2.9955 0.4542 C 0 0 0 0 0 0 0.4985 3.5709 0.1496 C 0 0 0 0 0 0 -2.3953 1.0741 0.2992 C 0 0 0 0 0 0 -2.5388 -0.1823 0.5746 N 0 0 0 0 0 0 -3.8664 -0.3212 0.8002 N 0 0 0 0 0 0 -4.2589 -1.2140 1.0647 H 0 0 0 0 0 0 -4.5854 0.8032 0.6679 C 0 0 0 0 0 0 -6.2272 0.9713 0.8829 S 0 0 0 0 0 0 -3.6446 1.6985 0.3090 N 0 0 0 0 0 0 -3.8766 3.0229 0.0497 N 0 0 0 0 0 0 -3.7802 3.4432 -1.1651 C 0 0 0 0 0 0 -3.9853 4.8540 -1.5373 C 0 0 0 0 0 0 -3.0295 5.3992 -2.4231 C 0 0 0 0 0 0 -3.0999 6.7436 -2.8271 C 0 0 0 0 0 0 -4.1369 7.5624 -2.3519 C 0 0 0 0 0 0 -5.1133 7.0366 -1.4830 C 0 0 0 0 0 0 -5.0558 5.6756 -1.0697 C 0 0 0 0 0 0 -6.0874 5.1922 -0.2229 C 0 0 0 0 0 0 -7.1232 6.0376 0.2167 C 0 0 0 0 0 0 -7.1547 7.3836 -0.1856 C 0 0 0 0 0 0 -6.1522 7.8803 -1.0369 C 0 0 0 0 0 0 2.7284 4.0175 -1.8825 H 0 0 0 0 0 0 3.0948 4.1664 -0.1590 H 0 0 0 0 0 0 3.5553 2.7058 -1.0321 H 0 0 0 0 0 0 1.8492 0.9945 -1.6494 H 0 0 0 0 0 0 -0.3453 -0.0174 -1.1162 H 0 0 0 0 0 0 -1.4580 3.5546 1.0500 H 0 0 0 0 0 0 0.7290 4.5641 0.5084 H 0 0 0 0 0 0 -3.5036 2.7484 -1.9600 H 0 0 0 0 0 0 -2.2160 4.7879 -2.7883 H 0 0 0 0 0 0 -2.3556 7.1483 -3.4975 H 0 0 0 0 0 0 -4.1844 8.5957 -2.6645 H 0 0 0 0 0 0 -6.1181 4.1638 0.1037 H 0 0 0 0 0 0 -7.8960 5.6462 0.8629 H 0 0 0 0 0 0 -7.9506 8.0313 0.1523 H 0 0 0 0 0 0 -6.1891 8.9136 -1.3499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC01243741 > 65.1585 > 9.76588e-05 > 1 > ZINC01243741-894 $$$$ ZINC01249085 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.8204 3.8338 0.0439 C 0 0 0 0 0 0 -2.3454 4.1097 0.0356 C 0 0 0 0 0 0 -1.7427 5.3421 0.0500 C 0 0 0 0 0 0 -0.3340 5.1928 0.0355 N 0 0 0 0 0 0 -0.0448 3.8179 0.0110 C 0 0 0 0 0 0 -1.3010 3.1394 0.0110 C 0 0 0 0 0 0 -1.2994 1.7246 -0.0116 C 0 0 0 0 0 0 -0.0999 0.9912 -0.0336 C 0 0 0 0 0 0 1.1310 1.6653 -0.0335 C 0 0 0 0 0 0 1.1614 3.0711 -0.0113 C 0 0 0 0 0 0 0.5860 6.3277 0.0456 C 0 0 0 0 0 0 0.1447 7.4771 0.0674 O 0 0 0 0 0 0 2.0947 6.0930 0.0292 C 0 0 0 0 0 0 3.1219 7.5978 0.0446 S 0 0 0 0 0 0 4.6974 6.8267 0.0194 C 0 0 0 0 0 0 5.8263 7.5359 0.0207 N 0 0 0 0 0 0 5.9034 8.5428 0.0355 H 0 0 0 0 0 0 6.8889 6.6993 -0.0012 N 0 0 0 0 0 0 6.2875 5.5105 -0.0143 C 0 0 0 0 0 0 4.9200 5.5166 -0.0027 N 0 0 0 0 0 0 7.0564 4.2445 -0.0402 C 0 0 0 0 0 0 6.3968 2.9921 -0.0530 C 0 0 0 0 0 0 7.1227 1.7846 -0.0776 C 0 0 0 0 0 0 8.5291 1.8100 -0.0898 C 0 0 0 0 0 0 9.2042 3.0440 -0.0774 C 0 0 0 0 0 0 8.4717 4.2475 -0.0528 C 0 0 0 0 0 0 -2.4889 6.6503 0.0774 C 0 0 0 0 0 0 -4.2930 4.2456 0.9359 H 0 0 0 0 0 0 -4.3083 4.2740 -0.8259 H 0 0 0 0 0 0 -4.0332 2.7653 0.0285 H 0 0 0 0 0 0 -2.2416 1.1981 -0.0118 H 0 0 0 0 0 0 -0.1254 -0.0899 -0.0507 H 0 0 0 0 0 0 2.0542 1.1020 -0.0505 H 0 0 0 0 0 0 2.1341 3.5303 -0.0124 H 0 0 0 0 0 0 2.3573 5.5020 0.9060 H 0 0 0 0 0 0 2.3425 5.5304 -0.8704 H 0 0 0 0 0 0 5.3172 2.9558 -0.0439 H 0 0 0 0 0 0 6.5991 0.8396 -0.0870 H 0 0 0 0 0 0 9.0886 0.8857 -0.1086 H 0 0 0 0 0 0 10.2843 3.0699 -0.0867 H 0 0 0 0 0 0 9.0046 5.1875 -0.0435 H 0 0 0 0 0 0 -2.2425 7.2265 0.9697 H 0 0 0 0 0 0 -2.2581 7.2547 -0.8002 H 0 0 0 0 0 0 -3.5681 6.5037 0.0846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01249085 > 10.2046 > 0.000146093 > 1 > ZINC01249085-895 $$$$ ZINC01249661 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 12.1426 1.2561 0.3027 C 0 0 0 0 0 0 10.8457 2.0253 0.1595 C 0 0 0 0 0 0 10.3780 2.3932 -1.1180 C 0 0 0 0 0 0 9.1741 3.1115 -1.2513 C 0 0 0 0 0 0 8.4276 3.4702 -0.1086 C 0 0 0 0 0 0 8.9004 3.1010 1.1700 C 0 0 0 0 0 0 10.1042 2.3828 1.3033 C 0 0 0 0 0 0 7.1260 4.2438 -0.2611 C 0 0 1 0 0 0 7.0069 4.4763 -1.3213 H 0 0 0 0 0 0 5.9074 3.3944 0.1582 C 0 0 0 0 0 0 4.6299 4.2198 0.2177 C 0 0 0 0 0 0 4.6063 5.5700 0.2959 C 0 0 0 0 0 0 3.2684 6.2129 0.3208 C 0 0 0 0 0 0 2.1695 5.5525 0.2732 N 0 0 0 0 0 0 2.2051 4.1504 0.1924 C 0 0 0 0 0 0 1.1098 3.4610 0.1425 N 0 0 0 0 0 0 1.1628 2.0667 0.0613 C 0 0 0 0 0 0 1.1633 1.2867 1.2375 C 0 0 0 0 0 0 1.2158 -0.1185 1.1548 C 0 0 0 0 0 0 1.2588 -0.7493 -0.1026 C 0 0 0 0 0 0 1.2453 0.0240 -1.2784 C 0 0 0 0 0 0 1.1928 1.4293 -1.1976 C 0 0 0 0 0 0 1.3140 -2.0990 -0.1810 F 0 0 0 0 0 0 3.4430 3.4973 0.1657 N 0 0 0 0 0 0 3.4684 2.4886 0.1046 H 0 0 0 0 0 0 5.8566 6.3589 0.3551 C 0 0 0 0 0 0 5.8909 7.5885 0.3304 O 0 0 0 0 0 0 7.1732 5.5904 0.4882 C 0 0 0 0 0 0 12.9806 1.9469 0.3982 H 0 0 0 0 0 0 12.1214 0.6169 1.1858 H 0 0 0 0 0 0 12.3174 0.6215 -0.5666 H 0 0 0 0 0 0 10.9409 2.1272 -2.0012 H 0 0 0 0 0 0 8.8314 3.3842 -2.2390 H 0 0 0 0 0 0 8.3447 3.3649 2.0576 H 0 0 0 0 0 0 10.4558 2.1085 2.2876 H 0 0 0 0 0 0 6.0699 2.9801 1.1542 H 0 0 0 0 0 0 5.7884 2.5464 -0.5183 H 0 0 0 0 0 0 3.2703 7.3044 0.3843 H 0 0 0 0 0 0 1.1186 1.7668 2.2047 H 0 0 0 0 0 0 1.2161 -0.7164 2.0540 H 0 0 0 0 0 0 1.2681 -0.4648 -2.2409 H 0 0 0 0 0 0 1.1707 2.0192 -2.1030 H 0 0 0 0 0 0 7.3679 5.4363 1.5490 H 0 0 0 0 0 0 7.9855 6.2070 0.1025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC01249661 > 8_S_5_28_10_9 > 5.40979 > 8.39934e-05 > 1 > 8_S_5_28_10_9 > 8_S_5_28_10_9 > ZINC01249661-896 $$$$ ZINC01249663 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.7310 6.2280 -0.1180 C 0 0 0 0 0 0 7.4041 5.5164 0.0464 C 0 0 0 0 0 0 6.9201 5.2090 1.3338 C 0 0 0 0 0 0 5.6876 4.5454 1.4870 C 0 0 0 0 0 0 4.9278 4.1822 0.3545 C 0 0 0 0 0 0 5.4176 4.4895 -0.9340 C 0 0 0 0 0 0 6.6500 5.1530 -1.0873 C 0 0 0 0 0 0 3.5982 3.4627 0.5282 C 0 0 2 0 0 0 3.3970 3.4030 1.5998 H 0 0 0 0 0 0 3.6613 2.0154 -0.0044 C 0 0 0 0 0 0 2.2884 1.3589 -0.0365 C 0 0 0 0 0 0 1.1228 2.0441 0.0010 C 0 0 0 0 0 0 -0.1244 1.2390 -0.0145 C 0 0 0 0 0 0 -0.1338 -0.0430 -0.0617 N 0 0 0 0 0 0 1.0826 -0.7451 -0.1009 C 0 0 0 0 0 0 1.0999 -2.0393 -0.1483 N 0 0 0 0 0 0 2.3186 -2.7225 -0.1857 C 0 0 0 0 0 0 2.9174 -3.0388 -1.4240 C 0 0 0 0 0 0 4.1452 -3.7281 -1.4609 C 0 0 0 0 0 0 4.7743 -4.1118 -0.2618 C 0 0 0 0 0 0 4.1744 -3.8100 0.9751 C 0 0 0 0 0 0 2.9466 -3.1207 1.0140 C 0 0 0 0 0 0 5.9560 -4.7698 -0.2981 F 0 0 0 0 0 0 2.2863 -0.0307 -0.0878 N 0 0 0 0 0 0 3.1613 -0.5361 -0.1130 H 0 0 0 0 0 0 1.1011 3.5226 0.0532 C 0 0 0 0 0 0 0.0740 4.1870 0.1849 O 0 0 0 0 0 0 2.4353 4.2562 -0.1003 C 0 0 0 0 0 0 9.5409 5.5018 -0.1891 H 0 0 0 0 0 0 8.7364 6.8391 -1.0211 H 0 0 0 0 0 0 8.9297 6.8828 0.7310 H 0 0 0 0 0 0 7.4920 5.4807 2.2096 H 0 0 0 0 0 0 5.3327 4.3188 2.4820 H 0 0 0 0 0 0 4.8535 4.2183 -1.8143 H 0 0 0 0 0 0 7.0137 5.3813 -2.0789 H 0 0 0 0 0 0 4.3584 1.4244 0.5920 H 0 0 0 0 0 0 4.0434 2.0132 -1.0262 H 0 0 0 0 0 0 -1.0558 1.8108 0.0165 H 0 0 0 0 0 0 2.4318 -2.7562 -2.3472 H 0 0 0 0 0 0 4.6043 -3.9708 -2.4077 H 0 0 0 0 0 0 4.6558 -4.1154 1.8922 H 0 0 0 0 0 0 2.4834 -2.9013 1.9655 H 0 0 0 0 0 0 2.6091 4.4210 -1.1631 H 0 0 0 0 0 0 2.3562 5.2392 0.3649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC01249663 > 8_R_5_28_10_9 > 5.4102 > 7.83164e-05 > 1 > 8_R_5_28_10_9 > 8_R_5_28_10_9 > ZINC01249663-897 $$$$ ZINC01252099 3D Structure written by MMmdl. 49 54 0 0 1 0 999 V2000 -8.7753 7.5808 -0.5423 C 0 0 0 0 0 0 -8.1630 7.3977 0.7127 C 0 0 0 0 0 0 -6.9523 6.6847 0.8094 C 0 0 0 0 0 0 -6.3531 6.1435 -0.3479 C 0 0 0 0 0 0 -6.9622 6.3411 -1.6050 C 0 0 0 0 0 0 -8.1728 7.0546 -1.7014 C 0 0 0 0 0 0 -5.1542 5.4376 -0.2546 N 0 0 0 0 0 0 -5.1323 4.1756 -0.0441 C 0 0 0 0 0 0 -6.3694 3.3414 0.1205 C 0 0 0 0 0 0 -6.3348 2.0030 0.3483 C 0 0 0 0 0 0 -5.0225 1.2998 0.4210 C 0 0 0 0 0 0 -3.8885 2.0766 0.2651 C 0 0 0 0 0 0 -3.8320 3.4551 0.0451 C 0 0 0 0 0 0 -2.5080 3.9699 -0.0715 C 0 0 0 0 0 0 -1.3743 3.1092 0.0315 C 0 0 0 0 0 0 -0.0613 3.6215 -0.0840 C 0 0 0 0 0 0 1.0541 2.7663 0.0156 C 0 0 0 0 0 0 0.8725 1.3871 0.2316 C 0 0 0 0 0 0 -0.4273 0.8593 0.3491 C 0 0 0 0 0 0 -1.5457 1.7123 0.2508 C 0 0 0 0 0 0 -2.8489 1.1966 0.3671 C 0 0 0 0 0 0 -3.3027 -0.0782 0.5688 O 0 0 0 0 0 0 -4.7315 0.0048 0.5924 N 0 0 0 0 0 0 -2.3158 5.3076 -0.2874 O 0 0 0 0 0 0 -7.5049 1.2538 0.4926 N 0 0 0 0 0 0 -8.6681 1.4164 -0.3778 C 0 0 0 0 0 0 -8.9707 0.1028 -1.1257 C 0 0 0 0 0 0 -9.1558 -0.9570 -0.1909 O 0 0 0 0 0 0 -7.9929 -1.1661 0.6082 C 0 0 0 0 0 0 -7.6801 0.1181 1.3992 C 0 0 0 0 0 0 -9.7023 8.1312 -0.6167 H 0 0 0 0 0 0 -8.6191 7.8082 1.6019 H 0 0 0 0 0 0 -6.4853 6.5532 1.7749 H 0 0 0 0 0 0 -6.5020 5.9458 -2.4991 H 0 0 0 0 0 0 -8.6360 7.2023 -2.6661 H 0 0 0 0 0 0 -7.3154 3.8572 0.0677 H 0 0 0 0 0 0 0.0975 4.6775 -0.2509 H 0 0 0 0 0 0 2.0514 3.1723 -0.0748 H 0 0 0 0 0 0 1.7303 0.7341 0.3071 H 0 0 0 0 0 0 -0.5664 -0.1997 0.5149 H 0 0 0 0 0 0 -3.1487 5.7686 -0.3415 H 0 0 0 0 0 0 -9.5286 1.7094 0.2251 H 0 0 0 0 0 0 -8.5056 2.2143 -1.1030 H 0 0 0 0 0 0 -8.1612 -0.1441 -1.8148 H 0 0 0 0 0 0 -9.8757 0.2105 -1.7237 H 0 0 0 0 0 0 -7.1485 -1.4537 -0.0204 H 0 0 0 0 0 0 -8.1761 -1.9941 1.2931 H 0 0 0 0 0 0 -6.8104 -0.0261 2.0396 H 0 0 0 0 0 0 -8.5092 0.3367 2.0732 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 23 2 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 41 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01252099 > 78.1036 > 6.95525e-05 > 1 > ZINC01252099-898 $$$$ ZINC01253254 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.0523 4.8201 -0.0697 C 0 0 0 0 0 0 2.8042 3.4881 -0.4950 O 0 0 0 0 0 0 1.5385 2.9746 -0.3191 C 0 0 0 0 0 0 1.3244 1.6486 -0.7432 C 0 0 0 0 0 0 0.0615 1.0407 -0.6053 C 0 0 0 0 0 0 -1.0170 1.7585 -0.0449 C 0 0 0 0 0 0 -0.8047 3.0833 0.3968 C 0 0 0 0 0 0 0.4596 3.6894 0.2574 C 0 0 0 0 0 0 -2.3509 1.0908 0.0982 C 0 0 0 0 0 0 -2.4872 -0.1582 0.4089 N 0 0 0 0 0 0 -3.8262 -0.3471 0.4385 N 0 0 0 0 0 0 -4.2196 -1.2401 0.7015 H 0 0 0 0 0 0 -4.5582 0.7418 0.1624 C 0 0 0 0 0 0 -6.2197 0.8520 0.1868 S 0 0 0 0 0 0 -3.6052 1.6581 -0.1165 N 0 0 0 0 0 0 -3.8012 2.9868 -0.3760 N 0 0 0 0 0 0 -4.1932 3.3360 -1.5535 C 0 0 0 0 0 0 -4.4342 4.7424 -1.9195 C 0 0 0 0 0 0 -3.8670 5.1702 -3.1403 C 0 0 0 0 0 0 -3.9994 6.5010 -3.5732 C 0 0 0 0 0 0 -4.7101 7.4238 -2.7886 C 0 0 0 0 0 0 -5.3042 7.0151 -1.5783 C 0 0 0 0 0 0 -5.1825 5.6690 -1.1322 C 0 0 0 0 0 0 -5.8370 5.3033 0.0730 C 0 0 0 0 0 0 -6.5624 6.2493 0.8216 C 0 0 0 0 0 0 -6.6546 7.5797 0.3783 C 0 0 0 0 0 0 -6.0290 7.9599 -0.8219 C 0 0 0 0 0 0 2.4253 5.5334 -0.6064 H 0 0 0 0 0 0 2.8919 4.9324 1.0034 H 0 0 0 0 0 0 4.0917 5.0756 -0.2755 H 0 0 0 0 0 0 2.1422 1.0922 -1.1780 H 0 0 0 0 0 0 -0.0760 0.0206 -0.9355 H 0 0 0 0 0 0 -1.6072 3.6454 0.8524 H 0 0 0 0 0 0 0.5752 4.7046 0.6049 H 0 0 0 0 0 0 -4.3298 2.5798 -2.3285 H 0 0 0 0 0 0 -3.3054 4.4772 -3.7508 H 0 0 0 0 0 0 -3.5515 6.8154 -4.5048 H 0 0 0 0 0 0 -4.8064 8.4458 -3.1261 H 0 0 0 0 0 0 -5.8115 4.2900 0.4447 H 0 0 0 0 0 0 -7.0531 5.9479 1.7359 H 0 0 0 0 0 0 -7.2129 8.3046 0.9528 H 0 0 0 0 0 0 -6.1152 8.9816 -1.1624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC01253254 > 66.6903 > 0.000120821 > 1 > ZINC01253254-899 $$$$ ZINC01253327 3D Structure written by MMmdl. 49 54 0 0 1 0 999 V2000 2.3637 -0.1152 0.0605 C 0 0 0 0 0 0 1.3984 -0.2456 1.0766 C 0 0 0 0 0 0 0.2179 0.5207 1.0316 C 0 0 0 0 0 0 -0.0098 1.4248 -0.0334 C 0 0 0 0 0 0 0.9669 1.5478 -1.0507 C 0 0 0 0 0 0 2.1476 0.7820 -1.0022 C 0 0 0 0 0 0 -1.2157 2.2007 -0.0779 N 0 0 0 0 0 0 -1.2019 3.5639 -0.0842 C 0 0 0 0 0 0 -0.1264 4.1619 -0.1436 O 0 0 0 0 0 0 -2.5226 4.2498 0.0273 C 0 0 0 0 0 0 -3.6742 3.5228 0.1804 C 0 0 0 0 0 0 -3.5901 2.1275 -0.0471 N 0 0 0 0 0 0 -2.4320 1.4635 -0.1229 C 0 0 0 0 0 0 -2.5309 0.1480 -0.3321 N 0 0 0 0 0 0 -3.8761 -0.0726 -0.4782 N 0 0 0 0 0 0 -4.4555 1.1258 -0.3667 C 0 0 0 0 0 0 -6.2122 1.3126 -0.7706 S 0 0 0 0 0 0 -4.9569 4.2021 0.4804 C 0 0 0 0 0 0 -5.9298 3.6368 1.3358 C 0 0 0 0 0 0 -7.1184 4.3315 1.6338 C 0 0 0 0 0 0 -7.3275 5.6226 1.1153 C 0 0 0 0 0 0 -6.3304 6.2294 0.3301 C 0 0 0 0 0 0 -5.1429 5.5267 0.0400 C 0 0 0 0 0 0 -3.9974 6.2020 -0.6746 C 0 0 0 0 0 0 -2.6306 5.8108 -0.0453 C 0 0 0 0 0 0 -1.5266 6.5583 -0.8482 C 0 0 0 0 0 0 -0.5336 7.1621 0.1608 C 0 0 0 0 0 0 -1.0170 6.7444 1.5505 C 0 0 0 0 0 0 -2.4969 6.4173 1.3699 C 0 0 0 0 0 0 3.2692 -0.7034 0.0960 H 0 0 0 0 0 0 1.5622 -0.9363 1.8909 H 0 0 0 0 0 0 -0.5142 0.4043 1.8178 H 0 0 0 0 0 0 0.8182 2.2355 -1.8709 H 0 0 0 0 0 0 2.8887 0.8848 -1.7815 H 0 0 0 0 0 0 -6.3886 0.0269 -1.0884 H 0 0 0 0 0 0 -5.7763 2.6573 1.7640 H 0 0 0 0 0 0 -7.8665 3.8757 2.2663 H 0 0 0 0 0 0 -8.2368 6.1589 1.3464 H 0 0 0 0 0 0 -6.4695 7.2414 -0.0225 H 0 0 0 0 0 0 -4.0306 5.9039 -1.7237 H 0 0 0 0 0 0 -4.1420 7.2835 -0.6561 H 0 0 0 0 0 0 -1.0383 5.9387 -1.6002 H 0 0 0 0 0 0 -1.9527 7.3871 -1.4156 H 0 0 0 0 0 0 -0.5304 8.2494 0.0746 H 0 0 0 0 0 0 0.4870 6.8220 -0.0210 H 0 0 0 0 0 0 -0.8485 7.5183 2.3001 H 0 0 0 0 0 0 -0.4775 5.8550 1.8784 H 0 0 0 0 0 0 -3.0647 7.3466 1.4389 H 0 0 0 0 0 0 -2.8746 5.7625 2.1566 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01253327 > 80.8054 > 5.84743e-05 > 1 > ZINC01253327-900 $$$$ ZINC01255753 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.1795 -2.2936 7.9026 C 0 0 0 0 0 0 0.5566 -3.3419 6.9745 C 0 0 0 0 0 0 0.2818 -2.7830 5.5923 C 0 0 0 0 0 0 1.2676 -2.8570 4.5886 C 0 0 0 0 0 0 1.0144 -2.3349 3.3060 C 0 0 0 0 0 0 -0.2290 -1.7267 3.0074 C 0 0 0 0 0 0 -1.2120 -1.6543 4.0240 C 0 0 0 0 0 0 -0.9579 -2.1784 5.3056 C 0 0 0 0 0 0 -0.4875 -1.1935 1.7025 N 0 0 0 0 0 0 -1.6112 -1.4128 0.9991 C 0 0 0 0 0 0 -2.5698 -2.1091 1.3332 O 0 0 0 0 0 0 -1.5872 -0.6890 -0.3371 C 0 0 0 0 0 0 -0.2062 -0.0286 -0.3465 C 0 0 2 0 0 0 0.4241 -0.4722 -1.1176 H 0 0 0 0 0 0 0.3606 -0.4064 1.0182 C 0 0 0 0 0 0 1.4609 -0.0087 1.4028 O 0 0 0 0 0 0 -0.2880 1.7672 -0.6093 S 0 0 0 0 0 0 1.3956 2.2791 -0.6017 C 0 0 0 0 0 0 1.7619 3.4280 0.0194 N 0 0 0 0 0 0 3.0743 3.3988 -0.2235 C 0 0 0 0 0 0 3.4122 2.3249 -0.9591 N 0 0 0 0 0 0 4.3423 2.0755 -1.2598 H 0 0 0 0 0 0 2.3195 1.5789 -1.2421 N 0 0 0 0 0 0 4.0167 4.4147 0.2516 C 0 0 0 0 0 0 5.3576 4.4308 -0.1996 C 0 0 0 0 0 0 6.2569 5.4093 0.2690 C 0 0 0 0 0 0 5.8257 6.3795 1.1932 C 0 0 0 0 0 0 4.4940 6.3716 1.6486 C 0 0 0 0 0 0 3.5949 5.3937 1.1798 C 0 0 0 0 0 0 0.5182 -1.4352 8.0242 H 0 0 0 0 0 0 1.3707 -2.7112 8.8911 H 0 0 0 0 0 0 2.1270 -1.9302 7.5038 H 0 0 0 0 0 0 -0.3745 -3.7138 7.4040 H 0 0 0 0 0 0 1.2188 -4.2044 6.8888 H 0 0 0 0 0 0 2.2245 -3.3118 4.7991 H 0 0 0 0 0 0 1.7889 -2.4027 2.5554 H 0 0 0 0 0 0 -2.1721 -1.1976 3.8306 H 0 0 0 0 0 0 -1.7203 -2.1127 6.0682 H 0 0 0 0 0 0 -2.4033 0.0327 -0.3776 H 0 0 0 0 0 0 -1.7070 -1.4007 -1.1539 H 0 0 0 0 0 0 5.7119 3.7009 -0.9110 H 0 0 0 0 0 0 7.2794 5.4172 -0.0807 H 0 0 0 0 0 0 6.5152 7.1299 1.5531 H 0 0 0 0 0 0 4.1597 7.1144 2.3586 H 0 0 0 0 0 0 2.5746 5.3947 1.5374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC01255753 > 13_R_17_15_12_14 > 15.4887 > 0.000115553 > 1 > 13_R_17_15_12_14 > 13_R_17_15_12_14 > ZINC01255753-901 $$$$ ZINC01255754 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 10.7220 -3.5130 -7.9975 C 0 0 0 0 0 0 10.7121 -2.3034 -7.0569 C 0 0 0 0 0 0 10.2483 -2.6743 -5.6620 C 0 0 0 0 0 0 11.1809 -3.0927 -4.6925 C 0 0 0 0 0 0 10.7506 -3.4413 -3.3982 C 0 0 0 0 0 0 9.3786 -3.3796 -3.0537 C 0 0 0 0 0 0 8.4486 -2.9613 -4.0361 C 0 0 0 0 0 0 8.8807 -2.6114 -5.3294 C 0 0 0 0 0 0 8.9384 -3.7354 -1.7373 N 0 0 0 0 0 0 9.3159 -4.8457 -1.0814 C 0 0 0 0 0 0 10.0939 -5.7127 -1.4793 O 0 0 0 0 0 0 8.6535 -4.9436 0.2830 C 0 0 0 0 0 0 7.8248 -3.6584 0.3577 C 0 0 1 0 0 0 8.2045 -3.0016 1.1407 H 0 0 0 0 0 0 8.0894 -3.0045 -0.9946 C 0 0 0 0 0 0 7.5742 -1.9327 -1.3148 O 0 0 0 0 0 0 6.0613 -3.9773 0.6554 S 0 0 0 0 0 0 5.3388 -2.3735 0.6890 C 0 0 0 0 0 0 4.1680 -2.1331 0.0478 N 0 0 0 0 0 0 4.0334 -0.8331 0.3205 C 0 0 0 0 0 0 5.0403 -0.3881 1.0931 N 0 0 0 0 0 0 5.1598 0.5534 1.4355 H 0 0 0 0 0 0 5.9073 -1.3895 1.3685 N 0 0 0 0 0 0 2.9214 -0.0079 -0.1572 C 0 0 0 0 0 0 1.8079 -0.6127 -0.7836 C 0 0 0 0 0 0 0.7296 0.1704 -1.2402 C 0 0 0 0 0 0 0.7546 1.5678 -1.0744 C 0 0 0 0 0 0 1.8590 2.1809 -0.4532 C 0 0 0 0 0 0 2.9374 1.3975 0.0039 C 0 0 0 0 0 0 11.3901 -4.2916 -7.6281 H 0 0 0 0 0 0 9.7255 -3.9459 -8.0901 H 0 0 0 0 0 0 11.0577 -3.2297 -8.9950 H 0 0 0 0 0 0 10.0614 -1.5250 -7.4574 H 0 0 0 0 0 0 11.7102 -1.8672 -7.0001 H 0 0 0 0 0 0 12.2311 -3.1522 -4.9384 H 0 0 0 0 0 0 11.4865 -3.7616 -2.6746 H 0 0 0 0 0 0 7.3940 -2.9027 -3.8067 H 0 0 0 0 0 0 8.1558 -2.2958 -6.0654 H 0 0 0 0 0 0 9.4100 -4.9893 1.0663 H 0 0 0 0 0 0 8.0436 -5.8459 0.3311 H 0 0 0 0 0 0 1.7794 -1.6852 -0.9164 H 0 0 0 0 0 0 -0.1156 -0.3032 -1.7186 H 0 0 0 0 0 0 -0.0720 2.1686 -1.4263 H 0 0 0 0 0 0 1.8789 3.2544 -0.3302 H 0 0 0 0 0 0 3.7756 1.8923 0.4697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC01255754 > 13_S_17_15_12_14 > 15.3737 > 0.000150616 > 1 > 13_S_17_15_12_14 > 13_S_17_15_12_14 > ZINC01255754-902 $$$$ ZINC01258016 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -6.5922 2.2795 -2.6734 C 0 0 0 0 0 0 -5.1546 2.7415 -2.7913 C 0 0 0 0 0 0 -4.7601 3.5683 -3.8616 C 0 0 0 0 0 0 -3.4245 3.9989 -3.9614 C 0 0 0 0 0 0 -2.4809 3.6082 -2.9929 C 0 0 0 0 0 0 -2.8622 2.7789 -1.9105 C 0 0 0 0 0 0 -4.2091 2.3500 -1.8220 C 0 0 0 0 0 0 -1.9021 2.3818 -0.9237 N 0 0 0 0 0 0 -0.6840 1.8877 -1.2025 C 0 0 0 0 0 0 -0.1945 1.7090 -2.3174 O 0 0 0 0 0 0 0.0796 1.5338 0.0632 C 0 0 0 0 0 0 -0.8638 1.9965 1.1761 C 0 0 1 0 0 0 -0.4346 2.8634 1.6794 H 0 0 0 0 0 0 -2.0986 2.4485 0.4042 C 0 0 0 0 0 0 -3.1357 2.7822 0.9790 O 0 0 0 0 0 0 -1.2209 0.6921 2.3966 S 0 0 0 0 0 0 -2.0543 1.6873 3.5849 C 0 0 0 0 0 0 -3.2140 1.3241 4.1347 N 0 0 0 0 0 0 -3.7479 0.4933 3.9272 H 0 0 0 0 0 0 -3.6105 2.2669 5.0190 N 0 0 0 0 0 0 -2.6220 3.1550 4.9170 C 0 0 0 0 0 0 -1.6084 2.8476 4.0522 N 0 0 0 0 0 0 -2.6108 4.4053 5.7118 C 0 0 0 0 0 0 -1.5403 5.3253 5.6071 C 0 0 0 0 0 0 -1.5244 6.5161 6.3603 C 0 0 0 0 0 0 -2.5857 6.8085 7.2359 C 0 0 0 0 0 0 -3.6597 5.9080 7.3544 C 0 0 0 0 0 0 -3.6689 4.7191 6.5981 C 0 0 0 0 0 0 -7.1242 2.8927 -1.9457 H 0 0 0 0 0 0 -7.1105 2.3538 -3.6298 H 0 0 0 0 0 0 -6.6367 1.2404 -2.3463 H 0 0 0 0 0 0 -5.4772 3.8763 -4.6087 H 0 0 0 0 0 0 -3.1216 4.6308 -4.7834 H 0 0 0 0 0 0 -1.4606 3.9505 -3.0928 H 0 0 0 0 0 0 -4.5277 1.7191 -1.0044 H 0 0 0 0 0 0 0.2693 0.4606 0.0873 H 0 0 0 0 0 0 1.0341 2.0595 0.0890 H 0 0 0 0 0 0 -0.7185 5.1149 4.9382 H 0 0 0 0 0 0 -0.6971 7.2044 6.2642 H 0 0 0 0 0 0 -2.5765 7.7213 7.8142 H 0 0 0 0 0 0 -4.4786 6.1275 8.0243 H 0 0 0 0 0 0 -4.5016 4.0380 6.6988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 27 2 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC01258016 > 12_S_16_14_11_13 > 20.6754 > 0.000122049 > 1 > 12_S_16_14_11_13 > 12_S_16_14_11_13 > ZINC01258016-903 $$$$ ZINC01269532 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.0025 0.8944 -0.0119 C 0 0 0 0 0 0 -0.5947 1.4533 1.1514 O 0 0 0 0 0 0 -0.6901 2.8248 1.2374 C 0 0 0 0 0 0 -0.2274 3.7222 0.2437 C 0 0 0 0 0 0 -0.3671 5.1130 0.4176 C 0 0 0 0 0 0 -0.9701 5.6319 1.5834 C 0 0 0 0 0 0 -1.4305 4.7401 2.5739 C 0 0 0 0 0 0 -1.2898 3.3504 2.3982 C 0 0 0 0 0 0 -1.1215 7.1336 1.7791 C 0 0 1 0 0 0 -1.6790 7.2874 2.7054 H 0 0 0 0 0 0 0.2475 7.8253 1.9519 C 0 0 0 0 0 0 0.1265 9.3426 1.9320 C 0 0 0 0 0 0 -0.9397 10.0086 1.4325 C 0 0 0 0 0 0 -0.8996 11.4902 1.5169 C 0 0 0 0 0 0 0.0809 12.1393 2.0299 N 0 0 0 0 0 0 1.1837 11.4380 2.5457 C 0 0 0 0 0 0 2.1857 12.0701 3.0691 N 0 0 0 0 0 0 3.2745 11.3572 3.5787 C 0 0 0 0 0 0 3.2866 10.9485 4.9296 C 0 0 0 0 0 0 4.3850 10.2308 5.4421 C 0 0 0 0 0 0 5.4786 9.9272 4.6098 C 0 0 0 0 0 0 5.4766 10.3442 3.2656 C 0 0 0 0 0 0 4.3791 11.0619 2.7514 C 0 0 0 0 0 0 6.5311 9.2336 5.1015 F 0 0 0 0 0 0 1.1928 10.0394 2.4899 N 0 0 0 0 0 0 1.9850 9.5356 2.8646 H 0 0 0 0 0 0 -2.0840 9.2882 0.8318 C 0 0 0 0 0 0 -3.1153 9.8399 0.4505 O 0 0 0 0 0 0 -1.9505 7.7747 0.6483 C 0 0 0 0 0 0 -0.0054 -0.1925 0.0700 H 0 0 0 0 0 0 1.0346 1.2135 -0.1237 H 0 0 0 0 0 0 -0.5620 1.1585 -0.9102 H 0 0 0 0 0 0 0.2390 3.3684 -0.6626 H 0 0 0 0 0 0 -0.0054 5.7772 -0.3534 H 0 0 0 0 0 0 -1.8952 5.1110 3.4759 H 0 0 0 0 0 0 -1.6462 2.6751 3.1623 H 0 0 0 0 0 0 0.7266 7.4884 2.8727 H 0 0 0 0 0 0 0.9106 7.5443 1.1326 H 0 0 0 0 0 0 -1.7701 12.0101 1.1081 H 0 0 0 0 0 0 2.4542 11.1901 5.5753 H 0 0 0 0 0 0 4.3956 9.9177 6.4755 H 0 0 0 0 0 0 6.3225 10.1178 2.6337 H 0 0 0 0 0 0 4.3867 11.3906 1.7218 H 0 0 0 0 0 0 -1.4890 7.5926 -0.3216 H 0 0 0 0 0 0 -2.9464 7.3319 0.6146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC01269532 > 9_S_6_29_11_10 > 7.72077 > 4.61684e-05 > 1 > 9_S_6_29_11_10 > 9_S_6_29_11_10 > ZINC01269532-904 $$$$ ZINC01269534 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 9.1491 6.4639 -1.3630 C 0 0 0 0 0 0 8.6396 6.1318 -0.0799 O 0 0 0 0 0 0 7.4242 5.4874 -0.0098 C 0 0 0 0 0 0 6.9397 5.1785 1.2760 C 0 0 0 0 0 0 5.7067 4.5205 1.4458 C 0 0 0 0 0 0 4.9337 4.1589 0.3233 C 0 0 0 0 0 0 5.4128 4.4640 -0.9688 C 0 0 0 0 0 0 6.6466 5.1226 -1.1364 C 0 0 0 0 0 0 3.6029 3.4448 0.5115 C 0 0 2 0 0 0 3.4113 3.3895 1.5851 H 0 0 0 0 0 0 3.6557 1.9954 -0.0164 C 0 0 0 0 0 0 2.2801 1.3437 -0.0326 C 0 0 0 0 0 0 1.1173 2.0333 0.0134 C 0 0 0 0 0 0 -0.1329 1.2327 0.0132 C 0 0 0 0 0 0 -0.1473 -0.0494 -0.0289 N 0 0 0 0 0 0 1.0661 -0.7561 -0.0769 C 0 0 0 0 0 0 1.0783 -2.0505 -0.1196 N 0 0 0 0 0 0 2.2941 -2.7383 -0.1658 C 0 0 0 0 0 0 2.8758 -3.0682 -1.4086 C 0 0 0 0 0 0 4.1008 -3.7621 -1.4549 C 0 0 0 0 0 0 4.7440 -4.1368 -0.2604 C 0 0 0 0 0 0 4.1611 -3.8214 0.9812 C 0 0 0 0 0 0 2.9362 -3.1275 1.0294 C 0 0 0 0 0 0 5.9230 -4.7990 -0.3058 F 0 0 0 0 0 0 2.2724 -0.0461 -0.0782 N 0 0 0 0 0 0 3.1449 -0.5556 -0.1089 H 0 0 0 0 0 0 1.1015 3.5120 0.0596 C 0 0 0 0 0 0 0.0782 4.1809 0.1970 O 0 0 0 0 0 0 2.4369 4.2402 -0.1090 C 0 0 0 0 0 0 10.1081 6.9691 -1.2493 H 0 0 0 0 0 0 9.3163 5.5720 -1.9684 H 0 0 0 0 0 0 8.4802 7.1424 -1.8941 H 0 0 0 0 0 0 7.5245 5.4522 2.1421 H 0 0 0 0 0 0 5.3634 4.2982 2.4457 H 0 0 0 0 0 0 4.8386 4.1949 -1.8430 H 0 0 0 0 0 0 6.9750 5.3370 -2.1416 H 0 0 0 0 0 0 4.3561 1.4038 0.5754 H 0 0 0 0 0 0 4.0277 1.9879 -1.0420 H 0 0 0 0 0 0 -1.0619 1.8080 0.0509 H 0 0 0 0 0 0 2.3792 -2.7927 -2.3282 H 0 0 0 0 0 0 4.5467 -4.0154 -2.4051 H 0 0 0 0 0 0 4.6532 -4.1199 1.8948 H 0 0 0 0 0 0 2.4859 -2.8979 1.9848 H 0 0 0 0 0 0 2.6008 4.4007 -1.1740 H 0 0 0 0 0 0 2.3652 5.2250 0.3536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC01269534 > 9_R_6_29_11_10 > 7.72076 > 0.000112931 > 1 > 9_R_6_29_11_10 > 9_R_6_29_11_10 > ZINC01269534-905 $$$$ ZINC01273384 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.4313 1.6395 10.8489 C 0 0 0 0 0 0 -3.1662 2.3428 9.7029 C 0 0 0 0 0 0 -2.6137 1.9473 8.3478 C 0 0 0 0 0 0 -3.1470 0.8379 7.6604 C 0 0 0 0 0 0 -2.6320 0.4700 6.4022 C 0 0 0 0 0 0 -1.5866 1.2105 5.8131 C 0 0 0 0 0 0 -1.0421 2.3108 6.5137 C 0 0 0 0 0 0 -1.5564 2.6804 7.7715 C 0 0 0 0 0 0 -1.0739 0.8041 4.5768 N 0 0 0 0 0 0 -1.2419 1.5562 3.5395 C 0 0 0 0 0 0 -0.6701 1.0499 2.3765 N 0 0 0 0 0 0 -0.1780 0.1691 2.4108 H 0 0 0 0 0 0 -0.7747 1.7429 1.1744 C 0 0 0 0 0 0 -1.4336 2.9233 1.1189 C 0 0 0 0 0 0 -2.0237 3.4179 2.3882 C 0 0 0 0 0 0 -1.9314 2.7842 3.4991 N 0 0 0 0 0 0 -1.5540 3.6773 -0.1479 C 0 0 0 0 0 0 -2.2212 4.7038 -0.2722 O 0 0 0 0 0 0 -0.7746 3.1573 -1.3580 C 0 0 0 0 0 0 -0.6817 1.6188 -1.3657 C 0 0 2 0 0 0 -1.7045 1.2471 -1.4555 H 0 0 0 0 0 0 -0.1286 1.0746 -0.0312 C 0 0 0 0 0 0 0.0837 1.1089 -2.5473 C 0 0 0 0 0 0 -0.3781 0.2903 -3.5472 C 0 0 0 0 0 0 0.6104 -0.0111 -4.5291 C 0 0 0 0 0 0 1.8166 0.5820 -4.2662 C 0 0 0 0 0 0 1.7621 1.5254 -2.8043 S 0 0 0 0 0 0 -2.8405 1.9347 11.8151 H 0 0 0 0 0 0 -2.5197 0.5560 10.7648 H 0 0 0 0 0 0 -1.3697 1.8884 10.8448 H 0 0 0 0 0 0 -3.0910 3.4246 9.8198 H 0 0 0 0 0 0 -4.2301 2.1052 9.7406 H 0 0 0 0 0 0 -3.9504 0.2624 8.0956 H 0 0 0 0 0 0 -3.0439 -0.3837 5.8849 H 0 0 0 0 0 0 -0.2306 2.8773 6.0816 H 0 0 0 0 0 0 -1.1331 3.5270 8.2915 H 0 0 0 0 0 0 -2.5520 4.3729 2.3234 H 0 0 0 0 0 0 0.2211 3.6000 -1.3365 H 0 0 0 0 0 0 -1.2590 3.5096 -2.2691 H 0 0 0 0 0 0 -0.2539 -0.0083 0.0155 H 0 0 0 0 0 0 0.9432 1.2696 0.0291 H 0 0 0 0 0 0 -1.3835 -0.1006 -3.6102 H 0 0 0 0 0 0 0.4032 -0.6429 -5.3813 H 0 0 0 0 0 0 2.7319 0.5260 -4.8385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC01273384 > 20_S_23_19_22_21 > 0.121801 > 8.94291e-05 > 1 > 20_S_23_19_22_21 > 20_S_23_19_22_21 > ZINC01273384-906 $$$$ ZINC01276563 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.6297 1.7167 -8.2928 C 0 0 0 0 0 0 -3.4702 2.0449 -6.8480 C 0 0 0 0 0 0 -2.5175 1.4890 -6.0861 N 0 0 0 0 0 0 -1.8214 0.8140 -6.3705 H 0 0 0 0 0 0 -2.6103 1.9702 -4.8243 N 0 0 0 0 0 0 -3.6437 2.7936 -4.9572 C 0 0 0 0 0 0 -4.2338 2.9008 -6.1769 N 0 0 0 0 0 0 -4.2379 3.7293 -3.5980 S 0 0 0 0 0 0 -3.1360 3.2862 -2.2210 C 0 0 0 0 0 0 -3.4638 3.9598 -0.8798 C 0 0 0 0 0 0 -4.5362 4.5568 -0.7565 O 0 0 0 0 0 0 -2.5560 3.8636 0.1287 N 0 0 0 0 0 0 -1.3347 3.1493 -0.0056 C 0 0 0 0 0 0 -1.3240 1.7373 0.0325 C 0 0 0 0 0 0 -0.1100 1.0385 -0.1099 C 0 0 0 0 0 0 1.0944 1.7474 -0.2836 C 0 0 0 0 0 0 1.0873 3.1555 -0.3102 C 0 0 0 0 0 0 -0.1277 3.8576 -0.1690 C 0 0 0 0 0 0 -0.1550 5.3706 -0.1812 C 0 0 0 0 0 0 -0.5135 5.9597 1.1914 C 0 0 0 0 0 0 -1.7704 5.4573 1.9120 C 0 0 0 0 0 0 -2.7144 4.5196 1.3893 C 0 0 0 0 0 0 -3.8506 4.1827 2.1654 C 0 0 0 0 0 0 -4.0622 4.7525 3.4325 C 0 0 0 0 0 0 -3.1329 5.6696 3.9471 C 0 0 0 0 0 0 -2.0006 6.0159 3.1895 C 0 0 0 0 0 0 -2.7231 1.9746 -8.8403 H 0 0 0 0 0 0 -3.8325 0.6531 -8.4175 H 0 0 0 0 0 0 -4.4620 2.2797 -8.7168 H 0 0 0 0 0 0 -2.1198 3.5419 -2.5214 H 0 0 0 0 0 0 -3.1755 2.2054 -2.0893 H 0 0 0 0 0 0 -2.2436 1.1876 0.1751 H 0 0 0 0 0 0 -0.1018 -0.0416 -0.0811 H 0 0 0 0 0 0 2.0261 1.2104 -0.3892 H 0 0 0 0 0 0 2.0177 3.6905 -0.4344 H 0 0 0 0 0 0 0.8112 5.7584 -0.5055 H 0 0 0 0 0 0 -0.8743 5.7070 -0.9290 H 0 0 0 0 0 0 0.3254 5.7729 1.8632 H 0 0 0 0 0 0 -0.5878 7.0438 1.0989 H 0 0 0 0 0 0 -4.5760 3.4775 1.7852 H 0 0 0 0 0 0 -4.9376 4.4856 4.0064 H 0 0 0 0 0 0 -3.2907 6.1120 4.9200 H 0 0 0 0 0 0 -1.3004 6.7302 3.5981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01276563 > 39.0151 > 8.91645e-05 > 1 > ZINC01276563-907 $$$$ ZINC01281205 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.5587 2.3967 2.7966 C 0 0 0 0 0 0 -4.5380 1.0205 3.4446 C 0 0 0 0 0 0 -5.1764 0.8366 4.6894 C 0 0 0 0 0 0 -5.1683 -0.4239 5.3147 C 0 0 0 0 0 0 -4.5235 -1.5098 4.6956 C 0 0 0 0 0 0 -3.8847 -1.3362 3.4536 C 0 0 0 0 0 0 -3.8796 -0.0693 2.8223 C 0 0 0 0 0 0 -3.2697 0.1587 1.5611 N 0 0 0 0 0 0 -2.2826 -0.5155 0.9497 C 0 0 0 0 0 0 -1.7146 -1.5120 1.3871 O 0 0 0 0 0 0 -1.8166 0.0898 -0.3689 C 0 0 0 0 0 0 -0.9252 1.2247 -0.0903 N 0 0 0 0 0 0 0.4475 0.9395 0.1035 C 0 0 0 0 0 0 1.3763 1.8323 0.2982 N 0 0 0 0 0 0 0.8992 3.1242 0.3293 C 0 0 0 0 0 0 -0.3964 3.5519 0.1778 C 0 0 0 0 0 0 -1.4201 2.4879 -0.0509 C 0 0 0 0 0 0 -2.6283 2.7174 -0.1524 O 0 0 0 0 0 0 -0.5518 4.9752 0.2980 C 0 0 0 0 0 0 0.6511 5.5912 0.5350 C 0 0 0 0 0 0 1.9758 4.4629 0.6079 S 0 0 0 0 0 0 -1.8384 5.6615 0.1984 C 0 0 0 0 0 0 -2.5410 5.7020 -1.0241 C 0 0 0 0 0 0 -3.7762 6.3738 -1.1106 C 0 0 0 0 0 0 -4.3107 7.0142 0.0242 C 0 0 0 0 0 0 -3.6085 6.9838 1.2446 C 0 0 0 0 0 0 -2.3737 6.3110 1.3298 C 0 0 0 0 0 0 -5.0569 2.3597 1.8274 H 0 0 0 0 0 0 -5.0885 3.1214 3.4150 H 0 0 0 0 0 0 -3.5434 2.7668 2.6490 H 0 0 0 0 0 0 -5.6763 1.6627 5.1739 H 0 0 0 0 0 0 -5.6583 -0.5583 6.2682 H 0 0 0 0 0 0 -4.5192 -2.4798 5.1710 H 0 0 0 0 0 0 -3.4089 -2.1918 2.9980 H 0 0 0 0 0 0 -3.5518 1.0125 1.0979 H 0 0 0 0 0 0 -2.6793 0.3741 -0.9746 H 0 0 0 0 0 0 -1.3023 -0.6776 -0.9503 H 0 0 0 0 0 0 0.6851 -0.1258 0.0735 H 0 0 0 0 0 0 0.8370 6.6467 0.6678 H 0 0 0 0 0 0 -2.1350 5.2097 -1.8956 H 0 0 0 0 0 0 -4.3133 6.3957 -2.0476 H 0 0 0 0 0 0 -5.2585 7.5289 -0.0421 H 0 0 0 0 0 0 -4.0165 7.4760 2.1155 H 0 0 0 0 0 0 -1.8373 6.2879 2.2675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01281205 > -16.826 > 0.000113372 > 1 > ZINC01281205-908 $$$$ ZINC01283468 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 9.9662 -2.1038 -1.0780 C 0 0 0 0 0 0 10.5219 -1.9545 -2.3623 C 0 0 0 0 0 0 9.6958 -1.6046 -3.4475 C 0 0 0 0 0 0 8.3141 -1.4048 -3.2572 C 0 0 0 0 0 0 7.7505 -1.5603 -1.9670 C 0 0 0 0 0 0 8.5859 -1.9060 -0.8823 C 0 0 0 0 0 0 6.2659 -1.3522 -1.7133 C 0 0 0 0 0 0 5.9775 0.3249 -1.0874 S 0 0 0 0 0 0 4.2350 0.4543 -0.8850 C 0 0 0 0 0 0 3.4255 -0.6262 -1.0866 N 0 0 0 0 0 0 2.2760 -0.0325 -0.8054 C 0 0 0 0 0 0 2.3847 1.2586 -0.4674 N 0 0 0 0 0 0 3.6957 1.6031 -0.4930 N 0 0 0 0 0 0 1.3037 2.1766 -0.1336 C 0 0 2 0 0 0 1.5444 2.6277 0.8296 H 0 0 0 0 0 0 -0.0067 1.3920 0.0179 C 0 0 0 0 0 0 -0.0968 0.0790 -0.3178 C 0 0 0 0 0 0 1.0148 -0.6148 -0.7852 N 0 0 0 0 0 0 -1.3760 -0.7373 -0.2191 C 0 0 0 0 0 0 -2.6164 0.1690 -0.2127 C 0 0 0 0 0 0 -2.4759 1.3223 0.7944 C 0 0 0 0 0 0 -1.1744 2.1045 0.5945 C 0 0 0 0 0 0 -1.1344 3.2743 0.9717 O 0 0 0 0 0 0 1.1870 3.2495 -1.1748 C 0 0 0 0 0 0 1.4265 4.5959 -1.1720 C 0 0 0 0 0 0 1.1282 5.0603 -2.4830 C 0 0 0 0 0 0 0.7296 3.9622 -3.1906 C 0 0 0 0 0 0 0.7589 2.8499 -2.4078 O 0 0 0 0 0 0 7.3463 -0.9698 -4.6217 Cl 0 0 0 0 0 0 10.5988 -2.3659 -0.2418 H 0 0 0 0 0 0 11.5810 -2.1032 -2.5153 H 0 0 0 0 0 0 10.1222 -1.4845 -4.4325 H 0 0 0 0 0 0 8.1671 -2.0134 0.1080 H 0 0 0 0 0 0 5.9127 -2.0725 -0.9750 H 0 0 0 0 0 0 5.6732 -1.5164 -2.6127 H 0 0 0 0 0 0 0.9540 -1.5899 -1.0386 H 0 0 0 0 0 0 -1.4383 -1.4556 -1.0382 H 0 0 0 0 0 0 -1.3427 -1.3139 0.7068 H 0 0 0 0 0 0 -2.7686 0.5824 -1.2113 H 0 0 0 0 0 0 -3.5072 -0.4179 0.0133 H 0 0 0 0 0 0 -3.3189 2.0079 0.7055 H 0 0 0 0 0 0 -2.4855 0.9362 1.8135 H 0 0 0 0 0 0 1.7731 5.1732 -0.3272 H 0 0 0 0 0 0 1.1978 6.0701 -2.8606 H 0 0 0 0 0 0 0.4076 3.8020 -4.2096 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC01283468 > 14_R_12_24_16_15 > 6.71609 > 5.75247e-05 > 1 > 14_R_12_24_16_15 > 14_R_12_24_16_15 > ZINC01283468-909 $$$$ ZINC01284982 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 4.0443 5.3535 -0.1578 C 0 0 0 0 0 0 3.1122 4.1630 -0.0672 C 0 0 0 0 0 0 1.9192 4.2507 0.6769 C 0 0 0 0 0 0 1.0535 3.1432 0.7586 C 0 0 0 0 0 0 1.3706 1.9336 0.1038 C 0 0 0 0 0 0 2.5649 1.8549 -0.6527 C 0 0 0 0 0 0 3.4298 2.9632 -0.7338 C 0 0 0 0 0 0 0.4382 0.8671 0.2184 N 0 0 0 0 0 0 0.5966 -0.4402 -0.0482 C 0 0 0 0 0 0 1.6595 -0.9779 -0.3522 O 0 0 0 0 0 0 -0.6387 -1.2692 0.1627 C 0 0 0 0 0 0 -1.9185 -0.7779 -0.1878 C 0 0 0 0 0 0 -3.0645 -1.5750 0.0048 C 0 0 0 0 0 0 -2.9488 -2.8688 0.5522 C 0 0 0 0 0 0 -1.6698 -3.3753 0.8705 C 0 0 0 0 0 0 -0.5239 -2.5793 0.6767 C 0 0 0 0 0 0 -4.0748 -3.6384 0.7027 O 0 0 0 0 0 0 -4.5347 -3.9349 1.9393 C 0 0 0 0 0 0 -4.0327 -3.5549 2.9988 O 0 0 0 0 0 0 -5.7287 -4.7745 1.9027 C 0 0 0 0 0 0 -6.4794 -5.2885 2.9304 C 0 0 0 0 0 0 -7.5359 -6.0376 2.3382 C 0 0 0 0 0 0 -7.3370 -5.9143 0.9961 C 0 0 0 0 0 0 -6.2529 -5.1568 0.6980 O 0 0 0 0 0 0 -8.4366 -6.7002 -0.3412 Br 0 0 0 0 0 0 3.9751 5.9727 0.7370 H 0 0 0 0 0 0 5.0802 5.0290 -0.2615 H 0 0 0 0 0 0 3.7882 5.9670 -1.0218 H 0 0 0 0 0 0 1.6630 5.1673 1.1882 H 0 0 0 0 0 0 0.1456 3.2336 1.3366 H 0 0 0 0 0 0 2.8382 0.9567 -1.1861 H 0 0 0 0 0 0 4.3380 2.8847 -1.3138 H 0 0 0 0 0 0 -0.4664 1.1076 0.5872 H 0 0 0 0 0 0 -2.0319 0.2042 -0.6237 H 0 0 0 0 0 0 -4.0370 -1.1947 -0.2725 H 0 0 0 0 0 0 -1.5641 -4.3752 1.2658 H 0 0 0 0 0 0 0.4516 -2.9759 0.9238 H 0 0 0 0 0 0 -6.2815 -5.1367 3.9820 H 0 0 0 0 0 0 -8.3293 -6.5887 2.8212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 M END > ZINC01284982 > 18.5002 > 6.10672e-05 > 1 > ZINC01284982-910 $$$$ ZINC01292046 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.1123 0.6209 0.1753 C 0 0 0 0 0 0 -0.9756 1.6211 0.2160 C 0 0 0 0 0 0 0.3243 1.2020 0.5623 C 0 0 0 0 0 0 1.3838 2.1320 0.6016 C 0 0 0 0 0 0 1.1443 3.4893 0.2962 C 0 0 0 0 0 0 -0.1565 3.9103 -0.0456 C 0 0 0 0 0 0 -1.2152 2.9765 -0.0862 C 0 0 0 0 0 0 -0.3859 5.3380 -0.3486 C 0 0 0 0 0 0 -1.4875 5.7463 -0.7228 O 0 0 0 0 0 0 0.7861 6.2387 -0.1723 C 0 0 0 0 0 0 2.0072 5.7168 0.1093 C 0 0 0 0 0 0 2.1979 4.3706 0.3316 O 0 0 0 0 0 0 3.2120 6.4967 0.1894 C 0 0 0 0 0 0 4.4470 5.9965 0.4936 C 0 0 0 0 0 0 5.3300 7.1115 0.4342 C 0 0 0 0 0 0 4.5611 8.1924 0.0982 C 0 0 0 0 0 0 3.2538 7.8356 -0.0487 O 0 0 0 0 0 0 0.6569 7.5858 -0.4444 O 0 0 0 0 0 0 -0.4337 8.2707 0.1792 C 0 0 0 0 0 0 -0.0081 9.6896 0.5616 C 0 0 0 0 0 0 -0.8551 10.5786 0.6279 O 0 0 0 0 0 0 1.2924 9.8707 0.8377 N 0 0 0 0 0 0 1.9359 11.0527 1.2854 C 0 0 0 0 0 0 1.5270 12.3509 0.8971 C 0 0 0 0 0 0 2.2294 13.4820 1.3575 C 0 0 0 0 0 0 3.3466 13.3254 2.2005 C 0 0 0 0 0 0 3.7620 12.0347 2.5811 C 0 0 0 0 0 0 3.0605 10.9037 2.1227 C 0 0 0 0 0 0 3.4654 9.6665 2.4964 F 0 0 0 0 0 0 2.7820 1.6762 0.9693 C 0 0 0 0 0 0 -2.5772 0.5397 1.1580 H 0 0 0 0 0 0 -2.8753 0.9264 -0.5414 H 0 0 0 0 0 0 -1.7526 -0.3657 -0.1182 H 0 0 0 0 0 0 0.5080 0.1633 0.7970 H 0 0 0 0 0 0 -2.2120 3.3042 -0.3483 H 0 0 0 0 0 0 4.6841 4.9677 0.7231 H 0 0 0 0 0 0 6.3954 7.1230 0.6133 H 0 0 0 0 0 0 4.7722 9.2405 -0.0609 H 0 0 0 0 0 0 -1.2770 8.3293 -0.5103 H 0 0 0 0 0 0 -0.7745 7.7697 1.0872 H 0 0 0 0 0 0 1.8685 9.0384 0.8025 H 0 0 0 0 0 0 0.6787 12.4930 0.2431 H 0 0 0 0 0 0 1.9084 14.4705 1.0607 H 0 0 0 0 0 0 3.8839 14.1936 2.5543 H 0 0 0 0 0 0 4.6174 11.9069 3.2274 H 0 0 0 0 0 0 3.4710 1.8774 0.1486 H 0 0 0 0 0 0 3.1331 2.2130 1.8509 H 0 0 0 0 0 0 2.8127 0.6083 1.1860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01292046 > 14.7743 > 0.000110537 > 1 > ZINC01292046-911 $$$$ ZINC01296651 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.9958 -2.6098 -1.8325 C 0 0 0 0 0 0 -1.4849 -1.6550 -0.7910 C 0 0 0 0 0 0 -1.5921 -1.7503 0.6300 C 0 0 0 0 0 0 -0.9471 -0.6115 1.0323 C 0 0 0 0 0 0 -0.5084 0.1059 -0.0648 N 0 0 0 0 0 0 -0.8382 -0.5676 -1.1926 N 0 0 0 0 0 0 0.2011 1.3300 -0.1488 C 0 0 0 0 0 0 -0.1385 2.4265 0.6750 C 0 0 0 0 0 0 0.5725 3.6387 0.5747 C 0 0 0 0 0 0 1.6223 3.7661 -0.3551 C 0 0 0 0 0 0 1.9577 2.6822 -1.1888 C 0 0 0 0 0 0 1.2471 1.4699 -1.0881 C 0 0 0 0 0 0 -0.6356 -0.0862 2.6480 Cl 0 0 0 0 0 0 -2.2316 -2.8197 1.4038 C 0 0 0 0 0 0 -2.3132 -2.7908 2.6840 N 0 0 0 0 0 0 -2.9258 -3.8365 3.2886 N 0 0 0 0 0 0 -3.1215 -3.9462 4.6114 C 0 0 0 0 0 0 -2.7576 -3.0952 5.4224 O 0 0 0 0 0 0 -3.8331 -5.2205 5.0894 C 0 0 1 0 0 0 -3.0874 -5.8529 5.5736 H 0 0 0 0 0 0 -4.9704 -4.9063 6.0815 C 0 0 0 0 0 0 -5.5510 -6.1209 6.5482 O 0 0 0 0 0 0 -5.8167 -7.0439 5.5637 C 0 0 0 0 0 0 -6.6782 -8.1187 5.8553 C 0 0 0 0 0 0 -6.9832 -9.0733 4.8657 C 0 0 0 0 0 0 -6.4238 -8.9562 3.5787 C 0 0 0 0 0 0 -5.5522 -7.8897 3.2841 C 0 0 0 0 0 0 -5.2347 -6.9383 4.2730 C 0 0 0 0 0 0 -4.3686 -5.9169 3.9584 O 0 0 0 0 0 0 -1.5304 -3.5895 -1.7267 H 0 0 0 0 0 0 -3.0749 -2.7381 -1.7498 H 0 0 0 0 0 0 -1.7848 -2.2534 -2.8417 H 0 0 0 0 0 0 -0.9503 2.3489 1.3831 H 0 0 0 0 0 0 0.3092 4.4721 1.2100 H 0 0 0 0 0 0 2.1666 4.6966 -0.4323 H 0 0 0 0 0 0 2.7582 2.7795 -1.9077 H 0 0 0 0 0 0 1.5042 0.6420 -1.7331 H 0 0 0 0 0 0 -2.6489 -3.6594 0.8460 H 0 0 0 0 0 0 -3.2734 -4.5787 2.6982 H 0 0 0 0 0 0 -4.5943 -4.3526 6.9426 H 0 0 0 0 0 0 -5.7384 -4.2888 5.6128 H 0 0 0 0 0 0 -7.1119 -8.2036 6.8409 H 0 0 0 0 0 0 -7.6491 -9.8929 5.0947 H 0 0 0 0 0 0 -6.6601 -9.6868 2.8185 H 0 0 0 0 0 0 -5.1186 -7.8067 2.2988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 M END > ZINC01296651 > 19_R_29_17_21_20 > 33.145 > 4.94171e-05 > 1 > 19_R_29_17_21_20 > 19_R_29_17_21_20 > ZINC01296651-912 $$$$ ZINC01296653 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.2177 11.9993 -2.3263 C 0 0 0 0 0 0 -2.0803 12.2891 -0.8585 C 0 0 0 0 0 0 -1.9732 11.3629 0.2234 C 0 0 0 0 0 0 -1.8712 12.2050 1.2983 C 0 0 0 0 0 0 -1.9298 13.5225 0.8845 N 0 0 0 0 0 0 -2.0441 13.5563 -0.4646 N 0 0 0 0 0 0 -1.8639 14.7302 1.6234 C 0 0 0 0 0 0 -2.5672 14.8791 2.8397 C 0 0 0 0 0 0 -2.4964 16.0885 3.5590 C 0 0 0 0 0 0 -1.7288 17.1601 3.0638 C 0 0 0 0 0 0 -1.0360 17.0239 1.8456 C 0 0 0 0 0 0 -1.1064 15.8144 1.1266 C 0 0 0 0 0 0 -1.6516 11.7805 2.9582 Cl 0 0 0 0 0 0 -1.9696 9.8984 0.1431 C 0 0 0 0 0 0 -1.9088 9.1505 1.1841 N 0 0 0 0 0 0 -1.9111 7.8110 0.9844 N 0 0 0 0 0 0 -1.8434 6.8933 1.9608 C 0 0 0 0 0 0 -1.7815 7.1797 3.1560 O 0 0 0 0 0 0 -1.8580 5.4239 1.5144 C 0 0 2 0 0 0 -2.8319 5.0086 1.7780 H 0 0 0 0 0 0 -0.7431 4.6054 2.1953 C 0 0 0 0 0 0 -0.8427 3.2389 1.8044 O 0 0 0 0 0 0 -1.0293 3.0411 0.4562 C 0 0 0 0 0 0 -0.8096 1.7573 -0.0786 C 0 0 0 0 0 0 -0.9771 1.5239 -1.4573 C 0 0 0 0 0 0 -1.3682 2.5766 -2.3070 C 0 0 0 0 0 0 -1.6006 3.8605 -1.7763 C 0 0 0 0 0 0 -1.4456 4.0972 -0.3966 C 0 0 0 0 0 0 -1.6946 5.3584 0.0931 O 0 0 0 0 0 0 -3.1074 11.4022 -2.5255 H 0 0 0 0 0 0 -2.3014 12.9167 -2.9105 H 0 0 0 0 0 0 -1.3528 11.4509 -2.6992 H 0 0 0 0 0 0 -3.1714 14.0713 3.2254 H 0 0 0 0 0 0 -3.0345 16.1941 4.4899 H 0 0 0 0 0 0 -1.6758 18.0879 3.6154 H 0 0 0 0 0 0 -0.4519 17.8469 1.4600 H 0 0 0 0 0 0 -0.5772 15.7155 0.1897 H 0 0 0 0 0 0 -2.0241 9.4521 -0.8510 H 0 0 0 0 0 0 -1.9482 7.4814 0.0304 H 0 0 0 0 0 0 -0.8285 4.6590 3.2813 H 0 0 0 0 0 0 0.2425 4.9919 1.9310 H 0 0 0 0 0 0 -0.5032 0.9523 0.5732 H 0 0 0 0 0 0 -0.8019 0.5374 -1.8620 H 0 0 0 0 0 0 -1.4937 2.3984 -3.3653 H 0 0 0 0 0 0 -1.9078 4.6640 -2.4289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 M END > ZINC01296653 > 19_S_29_17_21_20 > 33.1458 > 7.27005e-05 > 1 > 19_S_29_17_21_20 > 19_S_29_17_21_20 > ZINC01296653-913 $$$$ ZINC01301403 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.3891 3.0958 -6.3694 C 0 0 0 0 0 0 -1.6619 3.8623 -5.2795 C 0 0 0 0 0 0 -1.3088 5.2133 -5.4867 C 0 0 0 0 0 0 -0.6342 5.9363 -4.4822 C 0 0 0 0 0 0 -0.3062 5.3150 -3.2615 C 0 0 0 0 0 0 -0.6552 3.9677 -3.0503 C 0 0 0 0 0 0 -1.3300 3.2442 -4.0525 C 0 0 0 0 0 0 -1.6608 1.8902 -3.7964 N 0 0 0 0 0 0 -2.1334 1.3743 -4.5188 H 0 0 0 0 0 0 -1.3839 1.2115 -2.6670 C 0 0 0 0 0 0 -1.6959 0.0267 -2.5854 O 0 0 0 0 0 0 -0.7010 1.9709 -1.6048 C 0 0 0 0 0 0 -0.3515 3.2614 -1.8062 C 0 0 0 0 0 0 -0.3809 1.2670 -0.2908 C 0 0 0 0 0 0 -1.3355 1.6479 0.7643 N 0 0 0 0 0 0 -2.6179 1.0222 0.7330 C 0 0 0 0 0 0 -2.7222 -0.3816 0.8531 C 0 0 0 0 0 0 -3.9834 -1.0059 0.8034 C 0 0 0 0 0 0 -5.1471 -0.2337 0.6253 C 0 0 0 0 0 0 -5.0495 1.1641 0.4895 C 0 0 0 0 0 0 -3.7897 1.7905 0.5368 C 0 0 0 0 0 0 -0.9904 2.5976 1.6772 C 0 0 0 0 0 0 0.0600 3.2404 1.6134 O 0 0 0 0 0 0 -1.9326 2.8668 2.8199 C 0 0 0 0 0 0 -2.1578 1.8627 3.7901 C 0 0 0 0 0 0 -3.0218 2.0972 4.8768 C 0 0 0 0 0 0 -3.6643 3.3422 5.0056 C 0 0 0 0 0 0 -3.4438 4.3483 4.0459 C 0 0 0 0 0 0 -2.5824 4.1194 2.9541 C 0 0 0 0 0 0 -2.3883 5.3816 1.7859 Cl 0 0 0 0 0 0 -3.3543 2.7417 -6.0062 H 0 0 0 0 0 0 -2.5691 3.7219 -7.2436 H 0 0 0 0 0 0 -1.7990 2.2361 -6.6884 H 0 0 0 0 0 0 -1.5535 5.7050 -6.4173 H 0 0 0 0 0 0 -0.3686 6.9705 -4.6477 H 0 0 0 0 0 0 0.2084 5.8727 -2.4922 H 0 0 0 0 0 0 0.1565 3.8151 -1.0297 H 0 0 0 0 0 0 -0.3818 0.1857 -0.4283 H 0 0 0 0 0 0 0.6487 1.4993 -0.0137 H 0 0 0 0 0 0 -1.8381 -0.9885 0.9844 H 0 0 0 0 0 0 -4.0571 -2.0797 0.8956 H 0 0 0 0 0 0 -6.1136 -0.7148 0.5841 H 0 0 0 0 0 0 -5.9410 1.7563 0.3426 H 0 0 0 0 0 0 -3.7285 2.8630 0.4162 H 0 0 0 0 0 0 -1.6655 0.9048 3.6990 H 0 0 0 0 0 0 -3.1901 1.3223 5.6114 H 0 0 0 0 0 0 -4.3277 3.5258 5.8384 H 0 0 0 0 0 0 -3.9419 5.3019 4.1423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC01301403 > 41.7986 > 8.67358e-05 > 1 > ZINC01301403-914 $$$$ ZINC01303400 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 4.3058 3.7504 -0.9714 C 0 0 0 0 0 0 3.5265 3.7269 0.3482 C 0 0 0 0 0 0 2.1204 4.0203 0.1379 N 0 0 0 0 0 0 1.1121 3.0879 -0.1261 C 0 0 0 0 0 0 1.1840 1.6848 -0.2547 C 0 0 0 0 0 0 0.0218 0.9385 -0.5233 C 0 0 0 0 0 0 -1.2152 1.5933 -0.6649 C 0 0 0 0 0 0 -1.2890 2.9938 -0.5397 C 0 0 0 0 0 0 -0.1339 3.7639 -0.2707 C 0 0 0 0 0 0 0.1326 5.1637 -0.0946 C 0 0 0 0 0 0 1.5298 5.2877 0.1502 C 0 0 0 0 0 0 2.1083 6.5564 0.3567 C 0 0 0 0 0 0 1.3070 7.7125 0.3277 C 0 0 0 0 0 0 -0.0818 7.6116 0.0903 C 0 0 0 0 0 0 -0.6531 6.3387 -0.1193 C 0 0 0 0 0 0 -0.9483 8.7985 0.0590 C 0 0 0 0 0 0 -0.4914 9.9921 0.2306 N 0 0 0 0 0 0 -1.3606 11.0528 0.2092 N 0 0 0 0 0 0 -1.4382 11.9751 1.2512 C 0 0 0 0 0 0 -2.1097 13.0148 0.8741 N 0 0 0 0 0 0 -2.4371 12.7448 -0.4079 N 0 0 0 0 0 0 -2.9422 13.4171 -0.9685 H 0 0 0 0 0 0 -1.9687 11.5806 -0.8798 C 0 0 0 0 0 0 -2.1279 11.0307 -2.4445 S 0 0 0 0 0 0 -0.8682 11.8479 2.6029 C 0 0 0 0 0 0 -0.7473 12.7599 3.6174 C 0 0 0 0 0 0 -0.1346 12.0803 4.7077 C 0 0 0 0 0 0 0.0681 10.7979 4.2839 C 0 0 0 0 0 0 -0.3780 10.6390 3.0081 O 0 0 0 0 0 0 5.3602 3.5292 -0.8069 H 0 0 0 0 0 0 3.9133 3.0116 -1.6709 H 0 0 0 0 0 0 4.2389 4.7287 -1.4485 H 0 0 0 0 0 0 3.9387 4.4533 1.0488 H 0 0 0 0 0 0 3.6168 2.7525 0.8284 H 0 0 0 0 0 0 2.1303 1.1761 -0.1505 H 0 0 0 0 0 0 0.0796 -0.1357 -0.6220 H 0 0 0 0 0 0 -2.1086 1.0224 -0.8723 H 0 0 0 0 0 0 -2.2410 3.4904 -0.6534 H 0 0 0 0 0 0 3.1688 6.6495 0.5350 H 0 0 0 0 0 0 1.7671 8.6771 0.4871 H 0 0 0 0 0 0 -1.7126 6.2461 -0.3077 H 0 0 0 0 0 0 -2.0150 8.6471 -0.1162 H 0 0 0 0 0 0 -1.0642 13.7919 3.5714 H 0 0 0 0 0 0 0.1226 12.4778 5.6792 H 0 0 0 0 0 0 0.4927 9.9133 4.7378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC01303400 > 58.5693 > 5.15403e-05 > 1 > ZINC01303400-915 $$$$ ZINC01318607 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.4114 0.4409 1.0927 C 0 0 0 0 0 0 0.3934 1.0895 -0.0475 C 0 0 1 0 0 0 1.1140 0.3429 -0.3889 H 0 0 0 0 0 0 -0.4645 1.5122 -1.2434 C 0 0 1 0 0 0 -1.3383 2.0737 -0.9130 H 0 0 0 0 0 0 0.5302 2.4765 -1.8745 C 0 0 0 0 0 0 0.5568 2.7063 -3.0838 O 0 0 0 0 0 0 1.3811 2.9322 -0.9338 N 0 0 0 0 0 0 1.1871 2.2822 0.2998 N 0 0 1 0 0 0 0.5688 3.1936 1.2824 C 0 0 0 0 0 0 2.4792 3.8294 -1.1214 C 0 0 0 0 0 0 2.4256 4.8693 -2.0809 C 0 0 0 0 0 0 3.5083 5.7562 -2.2389 C 0 0 0 0 0 0 4.6557 5.6199 -1.4359 C 0 0 0 0 0 0 4.7181 4.5962 -0.4723 C 0 0 0 0 0 0 3.6359 3.7087 -0.3142 C 0 0 0 0 0 0 -0.7322 0.3751 -2.1326 N 0 0 0 0 0 0 -1.8662 0.1822 -2.8583 C 0 0 0 0 0 0 -3.3100 0.9827 -2.5665 S 0 0 0 0 0 0 -1.5953 -0.7593 -3.8052 N 0 0 0 0 0 0 -2.3514 -1.2994 -4.7855 C 0 0 0 0 0 0 -3.5047 -1.0009 -5.0889 O 0 0 0 0 0 0 -1.6117 -2.3205 -5.6034 C 0 0 0 0 0 0 -0.7339 -3.2504 -4.9948 C 0 0 0 0 0 0 -0.0554 -4.2057 -5.7776 C 0 0 0 0 0 0 -0.2550 -4.2463 -7.1706 C 0 0 0 0 0 0 -1.1405 -3.3381 -7.7809 C 0 0 0 0 0 0 -1.8201 -2.3835 -6.9990 C 0 0 0 0 0 0 -1.2046 1.0949 1.4561 H 0 0 0 0 0 0 -0.8873 -0.4796 0.7534 H 0 0 0 0 0 0 0.2322 0.1871 1.9353 H 0 0 0 0 0 0 0.4646 2.6990 2.2483 H 0 0 0 0 0 0 1.1965 4.0737 1.4285 H 0 0 0 0 0 0 -0.4162 3.5214 0.9467 H 0 0 0 0 0 0 1.5526 5.0004 -2.7042 H 0 0 0 0 0 0 3.4551 6.5429 -2.9776 H 0 0 0 0 0 0 5.4857 6.3011 -1.5580 H 0 0 0 0 0 0 5.5970 4.4910 0.1471 H 0 0 0 0 0 0 3.7050 2.9296 0.4306 H 0 0 0 0 0 0 0.0971 -0.1284 -2.3972 H 0 0 0 0 0 0 -0.6613 -1.1237 -3.8258 H 0 0 0 0 0 0 -0.5869 -3.2550 -3.9245 H 0 0 0 0 0 0 0.6119 -4.9159 -5.3102 H 0 0 0 0 0 0 0.2623 -4.9812 -7.7708 H 0 0 0 0 0 0 -1.3037 -3.3756 -8.8487 H 0 0 0 0 0 0 -2.5057 -1.6932 -7.4722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01318607 > 2_S_9_4_1_3 > 4_S_17_6_2_5 > 9_S_8_2_10 > 27.4083 > 0.000140634 > 1 > 2_S_9_4_1_3 > 4_S_17_6_2_5 > 9_S_8_2_10 > 2_S_9_4_1_3 > 4_S_17_6_2_5 > 9_S_8_2_10 > ZINC01318607-916 $$$$ ZINC01320989 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.5930 7.1473 2.8771 C 0 0 0 0 0 0 5.8019 8.5342 2.2541 C 0 0 0 0 0 0 6.9446 9.2994 2.9118 C 0 0 0 0 0 0 6.6361 10.2573 3.9011 C 0 0 0 0 0 0 7.6593 10.9830 4.5379 C 0 0 0 0 0 0 9.0019 10.7562 4.1870 C 0 0 0 0 0 0 9.3219 9.8010 3.2045 C 0 0 0 0 0 0 8.2999 9.0582 2.5662 C 0 0 0 0 0 0 8.5715 8.0931 1.5611 N 0 0 0 0 0 0 9.6714 7.3467 1.3577 C 0 0 0 0 0 0 10.7283 7.4662 1.9724 O 0 0 0 0 0 0 9.5427 6.2673 0.2820 C 0 0 0 0 0 0 8.3845 5.4067 0.5399 N 0 0 0 0 0 0 7.2074 5.5591 -0.1230 C 0 0 0 0 0 0 6.9965 6.4907 -0.8990 O 0 0 0 0 0 0 6.1568 4.5698 0.2279 C 0 0 0 0 0 0 4.8301 4.4707 -0.2831 C 0 0 0 0 0 0 4.1198 3.4387 0.2863 C 0 0 0 0 0 0 5.0914 2.5788 1.4703 S 0 0 0 0 0 0 6.4433 3.6299 1.1706 C 0 0 0 0 0 0 7.6678 3.5476 1.8052 N 0 0 0 0 0 0 8.5791 4.3632 1.5179 N 0 0 0 0 0 0 2.7366 3.0333 0.0313 C 0 0 0 0 0 0 1.8164 3.9579 -0.5131 C 0 0 0 0 0 0 0.4829 3.5853 -0.7727 C 0 0 0 0 0 0 0.0507 2.2759 -0.4938 C 0 0 0 0 0 0 0.9558 1.3425 0.0435 C 0 0 0 0 0 0 2.2884 1.7193 0.3022 C 0 0 0 0 0 0 4.7797 6.6142 2.3838 H 0 0 0 0 0 0 6.4891 6.5316 2.7994 H 0 0 0 0 0 0 5.3429 7.2292 3.9353 H 0 0 0 0 0 0 4.8822 9.1130 2.3489 H 0 0 0 0 0 0 5.9769 8.4474 1.1813 H 0 0 0 0 0 0 5.6083 10.4395 4.1798 H 0 0 0 0 0 0 7.4145 11.7146 5.2945 H 0 0 0 0 0 0 9.7902 11.3143 4.6706 H 0 0 0 0 0 0 10.3616 9.6569 2.9507 H 0 0 0 0 0 0 7.7853 7.8550 0.9757 H 0 0 0 0 0 0 10.4479 5.6586 0.2802 H 0 0 0 0 0 0 9.4974 6.7414 -0.6998 H 0 0 0 0 0 0 4.4602 5.1506 -1.0369 H 0 0 0 0 0 0 2.1265 4.9691 -0.7294 H 0 0 0 0 0 0 -0.2082 4.3058 -1.1856 H 0 0 0 0 0 0 -0.9718 1.9877 -0.6926 H 0 0 0 0 0 0 0.6300 0.3346 0.2560 H 0 0 0 0 0 0 2.9650 0.9811 0.7056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01320989 > -0.383502 > 0.000105862 > 1 > ZINC01320989-917 $$$$ ZINC01320994 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 9.7292 12.7849 4.1094 C 0 0 0 0 0 0 9.2376 11.3687 4.3286 C 0 0 0 0 0 0 9.1204 10.8564 5.6357 C 0 0 0 0 0 0 8.6633 9.5408 5.8361 C 0 0 0 0 0 0 8.3169 8.7347 4.7351 C 0 0 0 0 0 0 8.4174 9.2441 3.4177 C 0 0 0 0 0 0 8.8885 10.5614 3.2263 C 0 0 0 0 0 0 8.1073 8.4890 2.2534 N 0 0 0 0 0 0 7.3582 7.3779 2.1331 C 0 0 0 0 0 0 6.7552 6.8436 3.0626 O 0 0 0 0 0 0 7.2490 6.8043 0.7155 C 0 0 0 0 0 0 6.7966 5.4113 0.7045 N 0 0 0 0 0 0 5.5762 5.0491 0.2242 C 0 0 0 0 0 0 4.7688 5.8493 -0.2498 O 0 0 0 0 0 0 5.2864 3.5922 0.2929 C 0 0 0 0 0 0 4.0969 2.9095 -0.0957 C 0 0 0 0 0 0 4.1778 1.5497 0.1007 C 0 0 0 0 0 0 5.7349 1.0996 0.7770 S 0 0 0 0 0 0 6.2502 2.7604 0.7763 C 0 0 0 0 0 0 7.4832 3.2079 1.2094 N 0 0 0 0 0 0 7.7509 4.4346 1.1774 N 0 0 0 0 0 0 3.1641 0.5278 -0.1646 C 0 0 0 0 0 0 1.7976 0.8844 -0.2233 C 0 0 0 0 0 0 0.8073 -0.0826 -0.4854 C 0 0 0 0 0 0 1.1723 -1.4246 -0.6972 C 0 0 0 0 0 0 2.5288 -1.7946 -0.6469 C 0 0 0 0 0 0 3.5159 -0.8245 -0.3838 C 0 0 0 0 0 0 8.8843 13.4719 4.0553 H 0 0 0 0 0 0 10.3784 13.1039 4.9254 H 0 0 0 0 0 0 10.2959 12.8618 3.1810 H 0 0 0 0 0 0 9.3808 11.4664 6.4890 H 0 0 0 0 0 0 8.5780 9.1451 6.8377 H 0 0 0 0 0 0 7.9821 7.7264 4.9280 H 0 0 0 0 0 0 8.9781 10.9668 2.2291 H 0 0 0 0 0 0 8.4680 8.8647 1.3921 H 0 0 0 0 0 0 8.2268 6.8457 0.2351 H 0 0 0 0 0 0 6.5951 7.4549 0.1329 H 0 0 0 0 0 0 3.2473 3.4401 -0.5004 H 0 0 0 0 0 0 1.4973 1.9082 -0.0573 H 0 0 0 0 0 0 -0.2327 0.2073 -0.5223 H 0 0 0 0 0 0 0.4141 -2.1679 -0.8985 H 0 0 0 0 0 0 2.8148 -2.8232 -0.8120 H 0 0 0 0 0 0 4.5504 -1.1321 -0.3595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01320994 > 5.14097 > 8.08284e-05 > 1 > ZINC01320994-918 $$$$ ZINC01326393 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.5314 -5.4783 0.1012 C 0 0 0 0 0 0 -4.2310 -4.7055 0.0242 C 0 0 0 0 0 0 -3.0387 -5.2777 0.5110 C 0 0 0 0 0 0 -1.8294 -4.5592 0.4393 C 0 0 0 0 0 0 -1.7993 -3.2576 -0.1071 C 0 0 0 0 0 0 -2.9971 -2.6943 -0.6083 C 0 0 0 0 0 0 -4.2067 -3.4130 -0.5371 C 0 0 0 0 0 0 -0.4971 -2.5125 -0.1841 C 0 0 0 0 0 0 0.5615 -3.1187 -0.3363 O 0 0 0 0 0 0 -0.6017 -1.1903 0.0048 N 0 0 0 0 0 0 0.4210 -0.2229 -0.0327 C 0 0 0 0 0 0 0.0845 1.0541 0.1834 N 0 0 0 0 0 0 1.2000 1.8939 0.1133 C 0 0 0 0 0 0 2.3650 1.2355 -0.1655 C 0 0 0 0 0 0 2.1433 -0.4817 -0.3472 S 0 0 0 0 0 0 3.6675 1.8637 -0.2953 C 0 0 0 0 0 0 4.7114 1.2438 -0.4830 O 0 0 0 0 0 0 3.6685 3.3951 -0.2140 C 0 0 0 0 0 0 2.5176 3.9526 0.6712 C 0 0 2 0 0 0 2.7389 3.6123 1.6847 H 0 0 0 0 0 0 1.1199 3.3754 0.3220 C 0 0 0 0 0 0 2.5096 5.4741 0.7050 C 0 0 0 0 0 0 2.3445 6.2154 -0.4859 C 0 0 0 0 0 0 2.3361 7.6232 -0.4509 C 0 0 0 0 0 0 2.4923 8.2988 0.7743 C 0 0 0 0 0 0 2.6569 7.5654 1.9646 C 0 0 0 0 0 0 2.6654 6.1574 1.9307 C 0 0 0 0 0 0 -6.0328 -5.2775 1.0482 H 0 0 0 0 0 0 -6.2023 -5.1957 -0.7105 H 0 0 0 0 0 0 -5.3509 -6.5513 0.0286 H 0 0 0 0 0 0 -3.0435 -6.2706 0.9376 H 0 0 0 0 0 0 -0.9172 -5.0090 0.8071 H 0 0 0 0 0 0 -3.0002 -1.7146 -1.0637 H 0 0 0 0 0 0 -5.1147 -2.9708 -0.9219 H 0 0 0 0 0 0 -1.5255 -0.8415 0.1926 H 0 0 0 0 0 0 4.6331 3.7256 0.1714 H 0 0 0 0 0 0 3.5868 3.7780 -1.2305 H 0 0 0 0 0 0 0.4070 3.6195 1.1108 H 0 0 0 0 0 0 0.7395 3.8417 -0.5872 H 0 0 0 0 0 0 2.2229 5.7109 -1.4334 H 0 0 0 0 0 0 2.2101 8.1860 -1.3646 H 0 0 0 0 0 0 2.4865 9.3790 0.8010 H 0 0 0 0 0 0 2.7773 8.0837 2.9051 H 0 0 0 0 0 0 2.7930 5.6093 2.8533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01326393 > 19_S_22_18_21_20 > -6.4384 > 0.000108568 > 1 > 19_S_22_18_21_20 > 19_S_22_18_21_20 > ZINC01326393-919 $$$$ ZINC01326394 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.4111 -1.4489 12.0606 C 0 0 0 0 0 0 -0.7456 -1.1191 10.7406 C 0 0 0 0 0 0 0.4657 -1.7448 10.3839 C 0 0 0 0 0 0 1.0877 -1.4338 9.1591 C 0 0 0 0 0 0 0.5027 -0.5031 8.2731 C 0 0 0 0 0 0 -0.7037 0.1366 8.6456 C 0 0 0 0 0 0 -1.3257 -0.1739 9.8710 C 0 0 0 0 0 0 1.1877 -0.1775 6.9763 C 0 0 0 0 0 0 2.4136 -0.2120 6.8915 O 0 0 0 0 0 0 0.3561 0.0614 5.9535 N 0 0 0 0 0 0 0.6839 0.4164 4.6308 C 0 0 0 0 0 0 -0.3192 0.6122 3.7670 N 0 0 0 0 0 0 0.1596 0.9589 2.5001 C 0 0 0 0 0 0 1.5229 1.0291 2.4298 C 0 0 0 0 0 0 2.2973 0.6541 3.9432 S 0 0 0 0 0 0 2.2801 1.3676 1.2382 C 0 0 0 0 0 0 3.5074 1.3622 1.1819 O 0 0 0 0 0 0 1.4410 1.7762 0.0213 C 0 0 0 0 0 0 0.0410 1.0991 -0.0002 C 0 0 1 0 0 0 0.2352 0.0329 -0.1318 H 0 0 0 0 0 0 -0.7412 1.2297 1.3339 C 0 0 0 0 0 0 -0.7922 1.5493 -1.1916 C 0 0 0 0 0 0 -1.1265 2.9117 -1.3569 C 0 0 0 0 0 0 -1.8989 3.3248 -2.4597 C 0 0 0 0 0 0 -2.3422 2.3791 -3.4036 C 0 0 0 0 0 0 -2.0126 1.0198 -3.2439 C 0 0 0 0 0 0 -1.2402 0.6056 -2.1414 C 0 0 0 0 0 0 -1.0396 -0.7878 12.8439 H 0 0 0 0 0 0 -2.4928 -1.3291 11.9933 H 0 0 0 0 0 0 -1.2050 -2.4787 12.3537 H 0 0 0 0 0 0 0.9269 -2.4615 11.0484 H 0 0 0 0 0 0 2.0211 -1.9128 8.8963 H 0 0 0 0 0 0 -1.1567 0.8802 8.0061 H 0 0 0 0 0 0 -2.2459 0.3226 10.1444 H 0 0 0 0 0 0 -0.6258 -0.0178 6.1534 H 0 0 0 0 0 0 1.9928 1.5275 -0.8852 H 0 0 0 0 0 0 1.3394 2.8605 0.0416 H 0 0 0 0 0 0 -1.1523 2.2350 1.4292 H 0 0 0 0 0 0 -1.5945 0.5502 1.3350 H 0 0 0 0 0 0 -0.7939 3.6488 -0.6404 H 0 0 0 0 0 0 -2.1515 4.3682 -2.5822 H 0 0 0 0 0 0 -2.9344 2.6962 -4.2499 H 0 0 0 0 0 0 -2.3524 0.2938 -3.9685 H 0 0 0 0 0 0 -0.9957 -0.4414 -2.0335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01326394 > 19_R_22_18_21_20 > -6.44572 > 6.72808e-05 > 1 > 19_R_22_18_21_20 > 19_R_22_18_21_20 > ZINC01326394-920 $$$$ ZINC01326395 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.3738 0.1109 -1.3191 C 0 0 0 0 0 0 -2.3771 1.4024 -0.5133 C 0 0 0 0 0 0 -3.3880 2.3514 -0.7814 C 0 0 0 0 0 0 -3.4399 3.5655 -0.0735 C 0 0 0 0 0 0 -2.4814 3.8409 0.9164 C 0 0 0 0 0 0 -1.4702 2.9023 1.1931 C 0 0 0 0 0 0 -1.3975 1.6796 0.4824 C 0 0 0 0 0 0 -0.3021 0.7031 0.8234 C 0 0 0 0 0 0 -0.5335 -0.4973 0.9534 O 0 0 0 0 0 0 0.9110 1.2628 0.9220 N 0 0 0 0 0 0 2.1336 0.6407 1.2402 C 0 0 0 0 0 0 3.2324 1.4031 1.2865 N 0 0 0 0 0 0 4.3625 0.6491 1.6157 C 0 0 0 0 0 0 4.0985 -0.6778 1.8100 C 0 0 0 0 0 0 2.4146 -1.0684 1.6036 S 0 0 0 0 0 0 5.0866 -1.6823 2.1602 C 0 0 0 0 0 0 4.8156 -2.8575 2.3941 O 0 0 0 0 0 0 6.5387 -1.1903 2.1946 C 0 0 0 0 0 0 6.6564 0.3142 2.5709 C 0 0 2 0 0 0 6.3056 0.3847 3.6023 H 0 0 0 0 0 0 5.7320 1.2442 1.7404 C 0 0 0 0 0 0 8.1007 0.7939 2.5589 C 0 0 0 0 0 0 8.8651 0.7326 1.3727 C 0 0 0 0 0 0 10.2008 1.1786 1.3646 C 0 0 0 0 0 0 10.7808 1.6887 2.5416 C 0 0 0 0 0 0 10.0238 1.7526 3.7268 C 0 0 0 0 0 0 8.6878 1.3069 3.7360 C 0 0 0 0 0 0 -2.6443 -0.7330 -0.6833 H 0 0 0 0 0 0 -3.0880 0.1496 -2.1418 H 0 0 0 0 0 0 -1.3895 -0.0814 -1.7467 H 0 0 0 0 0 0 -4.1361 2.1515 -1.5353 H 0 0 0 0 0 0 -4.2203 4.2818 -0.2861 H 0 0 0 0 0 0 -2.5274 4.7683 1.4690 H 0 0 0 0 0 0 -0.7564 3.1244 1.9737 H 0 0 0 0 0 0 0.9561 2.2512 0.7427 H 0 0 0 0 0 0 7.0993 -1.8000 2.9032 H 0 0 0 0 0 0 6.9704 -1.3717 1.2111 H 0 0 0 0 0 0 6.1473 1.3902 0.7430 H 0 0 0 0 0 0 5.6866 2.2328 2.1992 H 0 0 0 0 0 0 8.4334 0.3442 0.4616 H 0 0 0 0 0 0 10.7818 1.1292 0.4548 H 0 0 0 0 0 0 11.8059 2.0304 2.5354 H 0 0 0 0 0 0 10.4689 2.1437 4.6304 H 0 0 0 0 0 0 8.1206 1.3626 4.6541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01326395 > 19_S_22_18_21_20 > 0.38399 > 7.01575e-05 > 1 > 19_S_22_18_21_20 > 19_S_22_18_21_20 > ZINC01326395-921 $$$$ ZINC01326396 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.2302 -2.1270 8.6266 C 0 0 0 0 0 0 0.9998 -1.3480 9.0702 C 0 0 0 0 0 0 0.2532 -1.8474 10.1600 C 0 0 0 0 0 0 -0.8960 -1.1746 10.6121 C 0 0 0 0 0 0 -1.3081 0.0108 9.9802 C 0 0 0 0 0 0 -0.5713 0.5187 8.8941 C 0 0 0 0 0 0 0.5822 -0.1520 8.4199 C 0 0 0 0 0 0 1.3427 0.4381 7.2609 C 0 0 0 0 0 0 2.5696 0.5144 7.2739 O 0 0 0 0 0 0 0.5641 0.8155 6.2382 N 0 0 0 0 0 0 0.9517 1.4113 5.0226 C 0 0 0 0 0 0 -0.0062 1.7148 4.1389 N 0 0 0 0 0 0 0.5294 2.2966 2.9861 C 0 0 0 0 0 0 1.8892 2.4305 3.0210 C 0 0 0 0 0 0 2.5895 1.8269 4.4961 S 0 0 0 0 0 0 2.6986 3.0010 1.9592 C 0 0 0 0 0 0 3.9258 3.0511 1.9849 O 0 0 0 0 0 0 1.9142 3.5848 0.7777 C 0 0 0 0 0 0 0.5534 2.8686 0.5451 C 0 0 1 0 0 0 0.8078 1.8504 0.2446 H 0 0 0 0 0 0 -0.3126 2.7326 1.8259 C 0 0 0 0 0 0 -0.2286 3.4887 -0.6039 C 0 0 0 0 0 0 -0.6197 4.8451 -0.5534 C 0 0 0 0 0 0 -1.3445 5.4154 -1.6177 C 0 0 0 0 0 0 -1.6831 4.6339 -2.7386 C 0 0 0 0 0 0 -1.2964 3.2814 -2.7945 C 0 0 0 0 0 0 -0.5715 2.7101 -1.7306 C 0 0 0 0 0 0 3.1372 -1.5694 8.8632 H 0 0 0 0 0 0 2.2944 -3.0938 9.1263 H 0 0 0 0 0 0 2.2100 -2.3125 7.5524 H 0 0 0 0 0 0 0.5609 -2.7544 10.6604 H 0 0 0 0 0 0 -1.4567 -1.5656 11.4489 H 0 0 0 0 0 0 -2.1843 0.5347 10.3343 H 0 0 0 0 0 0 -0.8930 1.4436 8.4369 H 0 0 0 0 0 0 -0.4214 0.6499 6.3502 H 0 0 0 0 0 0 2.5308 3.5209 -0.1189 H 0 0 0 0 0 0 1.7578 4.6439 0.9786 H 0 0 0 0 0 0 -0.7785 3.6889 2.0654 H 0 0 0 0 0 0 -1.1294 2.0309 1.6522 H 0 0 0 0 0 0 -0.3677 5.4570 0.3005 H 0 0 0 0 0 0 -1.6410 6.4536 -1.5748 H 0 0 0 0 0 0 -2.2387 5.0717 -3.5554 H 0 0 0 0 0 0 -1.5558 2.6815 -3.6549 H 0 0 0 0 0 0 -0.2822 1.6705 -1.7891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01326396 > 19_R_22_18_21_20 > 0.381993 > 7.18263e-05 > 1 > 19_R_22_18_21_20 > 19_R_22_18_21_20 > ZINC01326396-922 $$$$ ZINC01326416 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.0817 0.7724 -0.7965 C 0 0 0 0 0 0 -1.0092 1.6898 -0.2470 C 0 0 0 0 0 0 0.2130 1.1576 0.2100 C 0 0 0 0 0 0 1.2011 2.0113 0.7353 C 0 0 0 0 0 0 0.9742 3.4001 0.7990 C 0 0 0 0 0 0 -0.2434 3.9470 0.3279 C 0 0 0 0 0 0 -1.2356 3.0801 -0.1802 C 0 0 0 0 0 0 -0.5112 5.4235 0.3982 C 0 0 0 0 0 0 -1.6515 5.8438 0.5832 O 0 0 0 0 0 0 0.5602 6.1937 0.1667 N 0 0 0 0 0 0 0.6413 7.5995 0.1867 C 0 0 0 0 0 0 1.8269 8.1631 -0.0732 N 0 0 0 0 0 0 1.7517 9.5579 -0.0155 C 0 0 0 0 0 0 0.5067 10.0271 0.2980 C 0 0 0 0 0 0 -0.6564 8.7527 0.5303 S 0 0 0 0 0 0 0.1513 11.4291 0.4241 C 0 0 0 0 0 0 -0.9892 11.8296 0.6438 O 0 0 0 0 0 0 1.3180 12.4161 0.2955 C 0 0 0 0 0 0 2.4575 11.8862 -0.6208 C 0 0 2 0 0 0 2.0229 11.8253 -1.6204 H 0 0 0 0 0 0 2.9286 10.4493 -0.2711 C 0 0 0 0 0 0 3.6240 12.8604 -0.7019 C 0 0 0 0 0 0 4.3345 13.2246 0.4633 C 0 0 0 0 0 0 5.4143 14.1251 0.3845 C 0 0 0 0 0 0 5.7908 14.6671 -0.8590 C 0 0 0 0 0 0 5.0867 14.3076 -2.0239 C 0 0 0 0 0 0 4.0067 13.4070 -1.9462 C 0 0 0 0 0 0 -2.7523 0.4578 0.0035 H 0 0 0 0 0 0 -2.6726 1.2790 -1.5602 H 0 0 0 0 0 0 -1.6419 -0.1176 -1.2473 H 0 0 0 0 0 0 0.3933 0.0928 0.1689 H 0 0 0 0 0 0 2.1314 1.5976 1.0972 H 0 0 0 0 0 0 1.7378 4.0338 1.2262 H 0 0 0 0 0 0 -2.1768 3.4912 -0.5199 H 0 0 0 0 0 0 1.4160 5.7103 -0.0438 H 0 0 0 0 0 0 0.9366 13.3625 -0.0881 H 0 0 0 0 0 0 1.6953 12.6111 1.2985 H 0 0 0 0 0 0 3.5587 10.4686 0.6184 H 0 0 0 0 0 0 3.5494 10.0533 -1.0758 H 0 0 0 0 0 0 4.0574 12.8164 1.4245 H 0 0 0 0 0 0 5.9543 14.4012 1.2787 H 0 0 0 0 0 0 6.6190 15.3585 -0.9193 H 0 0 0 0 0 0 5.3753 14.7238 -2.9784 H 0 0 0 0 0 0 3.4766 13.1415 -2.8497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01326416 > 19_S_22_18_21_20 > -6.50397 > 0.000117065 > 1 > 19_S_22_18_21_20 > 19_S_22_18_21_20 > ZINC01326416-923 $$$$ ZINC01326418 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.0684 0.7650 0.8380 C 0 0 0 0 0 0 -1.0073 1.6877 0.2752 C 0 0 0 0 0 0 0.2090 1.1609 -0.2034 C 0 0 0 0 0 0 1.1884 2.0203 -0.7357 C 0 0 0 0 0 0 0.9598 3.4095 -0.7825 C 0 0 0 0 0 0 -0.2497 3.9511 -0.2855 C 0 0 0 0 0 0 -1.2335 3.0788 0.2295 C 0 0 0 0 0 0 -0.5182 5.4284 -0.3348 C 0 0 0 0 0 0 -1.6613 5.8509 -0.4961 O 0 0 0 0 0 0 0.5572 6.1959 -0.1126 N 0 0 0 0 0 0 0.6383 7.6018 -0.1181 C 0 0 0 0 0 0 1.8281 8.1623 0.1284 N 0 0 0 0 0 0 1.7524 9.5577 0.0876 C 0 0 0 0 0 0 0.5025 10.0305 -0.1999 C 0 0 0 0 0 0 -0.6647 8.7589 -0.4271 S 0 0 0 0 0 0 0.1454 11.4338 -0.3044 C 0 0 0 0 0 0 -0.9985 11.8369 -0.5005 O 0 0 0 0 0 0 1.3143 12.4192 -0.1840 C 0 0 0 0 0 0 2.4688 11.8790 0.7071 C 0 0 1 0 0 0 2.0508 11.8069 1.7131 H 0 0 0 0 0 0 2.9336 10.4461 0.3336 C 0 0 0 0 0 0 3.6367 12.8521 0.7798 C 0 0 0 0 0 0 4.3278 13.2293 -0.3929 C 0 0 0 0 0 0 5.4091 14.1288 -0.3220 C 0 0 0 0 0 0 5.8064 14.6567 0.9211 C 0 0 0 0 0 0 5.1216 14.2843 2.0934 C 0 0 0 0 0 0 4.0402 13.3847 2.0236 C 0 0 0 0 0 0 -1.9371 0.6529 1.9144 H 0 0 0 0 0 0 -3.0666 1.1632 0.6530 H 0 0 0 0 0 0 -2.0110 -0.2224 0.3790 H 0 0 0 0 0 0 0.3918 0.0962 -0.1725 H 0 0 0 0 0 0 2.1135 1.6107 -1.1152 H 0 0 0 0 0 0 1.7165 4.0478 -1.2153 H 0 0 0 0 0 0 -2.1677 3.4865 0.5920 H 0 0 0 0 0 0 1.4161 5.7101 0.0783 H 0 0 0 0 0 0 1.6750 12.6254 -1.1910 H 0 0 0 0 0 0 0.9396 13.3613 0.2164 H 0 0 0 0 0 0 3.5676 10.0410 1.1234 H 0 0 0 0 0 0 3.5489 10.4753 -0.5660 H 0 0 0 0 0 0 4.0348 12.8319 -1.3539 H 0 0 0 0 0 0 5.9343 14.4148 -1.2219 H 0 0 0 0 0 0 6.6356 15.3474 0.9754 H 0 0 0 0 0 0 5.4261 14.6897 3.0476 H 0 0 0 0 0 0 3.5251 13.1091 2.9327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01326418 > 19_R_22_18_21_20 > -6.50448 > 8.10096e-05 > 1 > 19_R_22_18_21_20 > 19_R_22_18_21_20 > ZINC01326418-924 $$$$ ZINC01331282 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -0.6399 -0.6323 -2.6008 C 0 0 0 0 0 0 0.6720 -0.7392 -2.0998 C 0 0 0 0 0 0 1.3305 0.4005 -1.5988 C 0 0 0 0 0 0 0.6775 1.6510 -1.5958 C 0 0 0 0 0 0 -0.6355 1.7557 -2.1019 C 0 0 0 0 0 0 -1.2929 0.6155 -2.6029 C 0 0 0 0 0 0 1.3872 2.8829 -1.0640 C 0 0 0 0 0 0 2.0610 3.5919 -2.1326 N 0 0 0 0 0 0 1.5513 4.5517 -2.9837 C 0 0 0 0 0 0 2.6687 4.8300 -3.7918 C 0 0 0 0 0 0 2.4644 5.7987 -4.7965 C 0 0 0 0 0 0 1.2399 6.3618 -4.9005 N 0 0 0 0 0 0 0.2682 6.0086 -4.0526 C 0 0 0 0 0 0 0.3110 5.1143 -3.0615 N 0 0 0 0 0 0 -1.0516 6.6803 -4.2673 C 0 0 0 0 0 0 -1.1522 8.1918 -4.2840 C 0 0 0 0 0 0 -1.7357 7.4174 -3.1343 C 0 0 0 0 0 0 3.4446 6.1590 -5.6502 N 0 0 0 0 0 0 3.5217 6.9000 -6.7741 C 0 0 0 0 0 0 4.3660 6.4658 -7.8182 C 0 0 0 0 0 0 4.4829 7.2217 -9.0015 C 0 0 0 0 0 0 3.7600 8.4216 -9.1463 C 0 0 0 0 0 0 2.9227 8.8662 -8.1066 C 0 0 0 0 0 0 2.8067 8.1104 -6.9241 C 0 0 0 0 0 0 2.2326 10.0232 -8.2444 F 0 0 0 0 0 0 3.7552 4.0608 -3.4045 N 0 0 0 0 0 0 3.3726 3.3193 -2.4051 N 0 0 0 0 0 0 -1.1440 -1.5067 -2.9865 H 0 0 0 0 0 0 1.1748 -1.6956 -2.1025 H 0 0 0 0 0 0 2.3403 0.3126 -1.2233 H 0 0 0 0 0 0 -1.1394 2.7126 -2.1139 H 0 0 0 0 0 0 -2.2977 0.6990 -2.9913 H 0 0 0 0 0 0 0.6673 3.5569 -0.5976 H 0 0 0 0 0 0 2.1118 2.6075 -0.2966 H 0 0 0 0 0 0 -1.6722 6.1198 -4.9633 H 0 0 0 0 0 0 -0.2375 8.7538 -4.1047 H 0 0 0 0 0 0 -1.8394 8.6359 -5.0005 H 0 0 0 0 0 0 -2.8186 7.3388 -3.0718 H 0 0 0 0 0 0 -1.2142 7.4596 -2.1800 H 0 0 0 0 0 0 4.2563 5.5769 -5.4932 H 0 0 0 0 0 0 4.9261 5.5463 -7.7262 H 0 0 0 0 0 0 5.1268 6.8805 -9.7985 H 0 0 0 0 0 0 3.8454 9.0053 -10.0510 H 0 0 0 0 0 0 2.1638 8.4720 -6.1359 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 27 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 26 27 2 0 0 0 M END > ZINC01331282 > -18.5894 > 6.63688e-05 > 1 > ZINC01331282-925 $$$$ ZINC01331285 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -0.4662 -0.4565 -2.1254 C 0 0 0 0 0 0 0.8751 -0.5398 -1.7039 C 0 0 0 0 0 0 1.5484 0.6157 -1.2620 C 0 0 0 0 0 0 0.8809 1.8583 -1.2388 C 0 0 0 0 0 0 -0.4615 1.9393 -1.6656 C 0 0 0 0 0 0 -1.1338 0.7834 -2.1074 C 0 0 0 0 0 0 1.6064 3.1068 -0.7708 C 0 0 0 0 0 0 2.2191 3.7973 -1.8873 N 0 0 0 0 0 0 1.6561 4.7269 -2.7383 C 0 0 0 0 0 0 2.7306 5.0014 -3.6038 C 0 0 0 0 0 0 2.4644 5.9416 -4.6218 C 0 0 0 0 0 0 1.2276 6.4852 -4.6812 N 0 0 0 0 0 0 0.3023 6.1375 -3.7807 C 0 0 0 0 0 0 0.4046 5.2691 -2.7717 N 0 0 0 0 0 0 -1.0374 6.7821 -3.9500 C 0 0 0 0 0 0 -1.1659 8.2909 -3.9946 C 0 0 0 0 0 0 -1.6832 7.5324 -2.8034 C 0 0 0 0 0 0 3.3953 6.2959 -5.5277 N 0 0 0 0 0 0 3.3955 6.8974 -6.7325 C 0 0 0 0 0 0 2.5736 8.0070 -7.0302 C 0 0 0 0 0 0 2.6238 8.6055 -8.3049 C 0 0 0 0 0 0 3.5004 8.1039 -9.2869 C 0 0 0 0 0 0 4.3301 7.0049 -8.9899 C 0 0 0 0 0 0 4.2793 6.4073 -7.7165 C 0 0 0 0 0 0 5.0869 5.3567 -7.4298 F 0 0 0 0 0 0 3.8457 4.2591 -3.2462 N 0 0 0 0 0 0 3.5210 3.5378 -2.2121 N 0 0 0 0 0 0 -0.9815 -1.3429 -2.4660 H 0 0 0 0 0 0 1.3892 -1.4900 -1.7227 H 0 0 0 0 0 0 2.5803 0.5460 -0.9481 H 0 0 0 0 0 0 -0.9769 2.8901 -1.6626 H 0 0 0 0 0 0 -2.1611 0.8488 -2.4354 H 0 0 0 0 0 0 0.9059 3.7858 -0.2829 H 0 0 0 0 0 0 2.3713 2.8532 -0.0358 H 0 0 0 0 0 0 -1.6787 6.1952 -4.6044 H 0 0 0 0 0 0 -0.2544 8.8721 -3.8682 H 0 0 0 0 0 0 -1.8928 8.7075 -4.6879 H 0 0 0 0 0 0 -2.7606 7.4362 -2.6901 H 0 0 0 0 0 0 -1.1203 7.6041 -1.8747 H 0 0 0 0 0 0 4.2183 5.7135 -5.4210 H 0 0 0 0 0 0 1.9022 8.4065 -6.2848 H 0 0 0 0 0 0 1.9889 9.4513 -8.5258 H 0 0 0 0 0 0 3.5395 8.5629 -10.2643 H 0 0 0 0 0 0 5.0092 6.6172 -9.7342 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 27 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 M END > ZINC01331285 > -23.5695 > 8.56403e-05 > 1 > ZINC01331285-926 $$$$ ZINC01332986 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -7.9500 12.0786 -0.6781 C 0 0 0 0 0 0 -8.6594 10.9566 -0.1739 O 0 0 0 0 0 0 -7.9997 9.7490 -0.1062 C 0 0 0 0 0 0 -6.6576 9.5491 -0.5166 C 0 0 0 0 0 0 -6.0617 8.2773 -0.4111 C 0 0 0 0 0 0 -6.7968 7.1915 0.1038 C 0 0 0 0 0 0 -8.1372 7.3798 0.5213 C 0 0 0 0 0 0 -8.7252 8.6570 0.4119 C 0 0 0 0 0 0 -8.9310 6.2180 1.1303 C 0 0 0 0 0 0 -8.4714 4.8148 0.6604 C 0 0 0 0 0 0 -6.9921 4.7466 0.4783 C 0 0 0 0 0 0 -6.2316 5.8498 0.2071 C 0 0 0 0 0 0 -4.8733 5.5601 0.0483 N 0 0 0 0 0 0 -4.6114 4.2625 0.2346 C 0 0 0 0 0 0 -6.0376 3.2950 0.5960 S 0 0 0 0 0 0 -3.3272 3.6799 0.1272 N 0 0 0 0 0 0 -2.1341 4.2757 -0.0155 C 0 0 0 0 0 0 -1.9185 5.4829 0.0595 O 0 0 0 0 0 0 -0.9872 3.3162 -0.1582 C 0 0 0 0 0 0 -1.1015 2.1430 -0.9376 C 0 0 0 0 0 0 -0.0035 1.2686 -1.0609 C 0 0 0 0 0 0 1.2239 1.5492 -0.4281 C 0 0 0 0 0 0 1.3508 2.7463 0.3476 C 0 0 0 0 0 0 0.2443 3.6082 0.4637 C 0 0 0 0 0 0 2.5144 3.0556 0.9695 N 0 0 0 0 0 0 3.5418 2.1906 0.8222 C 0 0 0 0 0 0 3.4157 1.0119 0.0585 C 0 0 0 0 0 0 2.2611 0.6883 -0.5652 N 0 0 0 0 0 0 -7.0781 12.3078 -0.0640 H 0 0 0 0 0 0 -7.6346 11.9199 -1.7102 H 0 0 0 0 0 0 -8.6016 12.9522 -0.6637 H 0 0 0 0 0 0 -6.0607 10.3537 -0.9166 H 0 0 0 0 0 0 -5.0384 8.1320 -0.7277 H 0 0 0 0 0 0 -9.7441 8.8124 0.7348 H 0 0 0 0 0 0 -9.9991 6.3457 0.9509 H 0 0 0 0 0 0 -8.7902 6.2881 2.2096 H 0 0 0 0 0 0 -8.9370 4.5995 -0.3018 H 0 0 0 0 0 0 -8.8188 4.0464 1.3513 H 0 0 0 0 0 0 -3.2969 2.6765 0.1747 H 0 0 0 0 0 0 -2.0182 1.9147 -1.4639 H 0 0 0 0 0 0 -0.0853 0.3726 -1.6575 H 0 0 0 0 0 0 0.3452 4.5180 1.0385 H 0 0 0 0 0 0 4.4701 2.4389 1.3163 H 0 0 0 0 0 0 4.2447 0.3278 -0.0515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 28 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 M END > ZINC01332986 > 34.8373 > 0.000143409 > 1 > ZINC01332986-927 $$$$ ZINC01341245 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 6.5215 -1.7404 0.2077 C 0 0 0 0 0 0 6.3763 -0.4352 -0.2963 C 0 0 0 0 0 0 5.0949 0.1420 -0.3967 C 0 0 0 0 0 0 3.9386 -0.5692 0.0022 C 0 0 0 0 0 0 4.1054 -1.8798 0.5079 C 0 0 0 0 0 0 5.3840 -2.4629 0.6116 C 0 0 0 0 0 0 2.5916 0.0308 -0.1167 C 0 0 0 0 0 0 1.4648 -0.7580 -0.4558 C 0 0 0 0 0 0 0.2307 -0.1604 -0.5580 C 0 0 0 0 0 0 0.1562 1.1879 -0.3066 N 0 0 0 0 0 0 1.3182 1.9175 0.0303 C 0 0 0 0 0 0 2.5228 1.3382 0.1150 N 0 0 0 0 0 0 0.9114 3.2084 0.2205 C 0 0 0 0 0 0 -0.4880 3.1894 0.0048 C 0 0 0 0 0 0 -0.9555 2.0020 -0.3075 N 0 0 0 0 0 0 -1.3981 4.3422 0.0993 C 0 0 0 0 0 0 -0.8853 5.6594 0.1116 C 0 0 0 0 0 0 -1.7520 6.7669 0.2079 C 0 0 0 0 0 0 -3.1420 6.5690 0.2951 C 0 0 0 0 0 0 -3.6654 5.2636 0.2859 C 0 0 0 0 0 0 -2.7979 4.1571 0.1888 C 0 0 0 0 0 0 -3.9734 7.6326 0.3873 F 0 0 0 0 0 0 -0.8665 -0.8957 -0.8859 N 0 0 0 0 0 0 -1.8663 -0.4633 -1.8659 C 0 0 0 0 0 0 -3.2811 -0.4754 -1.2622 C 0 0 0 0 0 0 -3.6123 -1.8674 -0.7049 C 0 0 0 0 0 0 -2.5368 -2.2860 0.3073 C 0 0 0 0 0 0 -1.1308 -2.2182 -0.3162 C 0 0 0 0 0 0 -4.8761 -1.8568 -0.0714 O 0 0 0 0 0 0 7.5036 -2.1844 0.2877 H 0 0 0 0 0 0 7.2464 0.1261 -0.6051 H 0 0 0 0 0 0 4.9946 1.1456 -0.7847 H 0 0 0 0 0 0 3.2446 -2.4440 0.8344 H 0 0 0 0 0 0 5.4922 -3.4635 1.0048 H 0 0 0 0 0 0 1.5792 -1.8140 -0.6675 H 0 0 0 0 0 0 1.5328 4.0421 0.4962 H 0 0 0 0 0 0 0.1778 5.8287 0.0392 H 0 0 0 0 0 0 -1.3542 7.7708 0.2142 H 0 0 0 0 0 0 -4.7324 5.1132 0.3545 H 0 0 0 0 0 0 -3.2103 3.1583 0.1860 H 0 0 0 0 0 0 -1.6344 0.5248 -2.2638 H 0 0 0 0 0 0 -1.8266 -1.1410 -2.7195 H 0 0 0 0 0 0 -4.0072 -0.1809 -2.0201 H 0 0 0 0 0 0 -3.3385 0.2711 -0.4679 H 0 0 0 0 0 0 -3.6404 -2.5899 -1.5222 H 0 0 0 0 0 0 -2.7350 -3.2941 0.6728 H 0 0 0 0 0 0 -2.5763 -1.6289 1.1776 H 0 0 0 0 0 0 -1.0312 -2.9694 -1.1007 H 0 0 0 0 0 0 -0.3934 -2.4628 0.4494 H 0 0 0 0 0 0 -5.5345 -1.5979 -0.6986 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01341245 > -1.64478 > 7.17912e-05 > 1 > ZINC01341245-928 $$$$ ZINC01341260 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.0425 1.5810 -1.5423 C 0 0 0 0 0 0 0.0058 1.1513 -0.6232 N 0 0 0 0 0 0 -0.4450 0.4439 0.5725 C 0 0 0 0 0 0 -0.2660 1.2972 1.8394 C 0 0 0 0 0 0 -0.9512 2.5178 1.6596 O 0 0 0 0 0 0 1.2817 1.5814 -0.7564 C 0 0 0 0 0 0 2.3151 0.6968 -0.9255 C 0 0 0 0 0 0 3.6331 1.2039 -1.0597 C 0 0 0 0 0 0 3.9223 2.5032 -1.0165 N 0 0 0 0 0 0 2.9089 3.3592 -0.8242 C 0 0 0 0 0 0 1.5776 2.9143 -0.6911 N 0 0 0 0 0 0 0.7108 3.9597 -0.4672 N 0 0 0 0 0 0 1.4888 5.0196 -0.4802 C 0 0 0 0 0 0 2.8564 4.7197 -0.7037 C 0 0 0 0 0 0 0.9186 6.3586 -0.2702 C 0 0 0 0 0 0 1.6310 7.5089 -0.6781 C 0 0 0 0 0 0 1.0940 8.7959 -0.4723 C 0 0 0 0 0 0 -0.1603 8.9457 0.1469 C 0 0 0 0 0 0 -0.8778 7.8086 0.5603 C 0 0 0 0 0 0 -0.3406 6.5222 0.3532 C 0 0 0 0 0 0 -0.6749 10.1816 0.3444 F 0 0 0 0 0 0 4.7868 0.2982 -1.2544 C 0 0 0 0 0 0 4.8168 -0.9786 -0.6458 C 0 0 0 0 0 0 5.9064 -1.8514 -0.8374 C 0 0 0 0 0 0 6.9884 -1.4590 -1.6461 C 0 0 0 0 0 0 6.9779 -0.1929 -2.2590 C 0 0 0 0 0 0 5.8855 0.6749 -2.0628 C 0 0 0 0 0 0 -1.6243 0.7270 -1.8905 H 0 0 0 0 0 0 -1.7212 2.2811 -1.0529 H 0 0 0 0 0 0 -0.6227 2.0794 -2.4176 H 0 0 0 0 0 0 -1.4941 0.1619 0.4677 H 0 0 0 0 0 0 0.1133 -0.4878 0.6726 H 0 0 0 0 0 0 -0.6685 0.7797 2.7110 H 0 0 0 0 0 0 0.7876 1.4958 2.0407 H 0 0 0 0 0 0 -0.6025 2.9187 0.8655 H 0 0 0 0 0 0 2.1137 -0.3659 -0.9917 H 0 0 0 0 0 0 3.6881 5.4014 -0.7445 H 0 0 0 0 0 0 2.5913 7.4089 -1.1602 H 0 0 0 0 0 0 1.6409 9.6715 -0.7889 H 0 0 0 0 0 0 -1.8394 7.9250 1.0376 H 0 0 0 0 0 0 -0.8985 5.6560 0.6800 H 0 0 0 0 0 0 4.0011 -1.2927 -0.0121 H 0 0 0 0 0 0 5.9134 -2.8212 -0.3608 H 0 0 0 0 0 0 7.8261 -2.1257 -1.7937 H 0 0 0 0 0 0 7.8072 0.1154 -2.8792 H 0 0 0 0 0 0 5.8885 1.6452 -2.5387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01341260 > -12.3496 > 8.10066e-05 > 1 > ZINC01341260-929 $$$$ ZINC01342713 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.1277 -0.9144 0.2958 C 0 0 0 0 0 0 -1.8277 0.3740 -0.2185 O 0 0 0 0 0 0 -0.5329 0.8389 -0.1167 C 0 0 0 0 0 0 0.5192 0.1013 0.4808 C 0 0 0 0 0 0 1.8175 0.6376 0.5522 C 0 0 0 0 0 0 2.0839 1.9199 0.0326 C 0 0 0 0 0 0 1.0422 2.6569 -0.5704 C 0 0 0 0 0 0 -0.2684 2.1224 -0.6495 C 0 0 0 0 0 0 -1.3300 2.7893 -1.2260 O 0 0 0 0 0 0 -1.0933 4.0451 -1.8433 C 0 0 0 0 0 0 3.4579 2.4932 0.1219 C 0 0 0 0 0 0 4.4618 1.7094 -0.1140 N 0 0 0 0 0 0 5.7846 2.1671 -0.1835 C 0 0 0 0 0 0 6.6102 1.4686 -1.0914 C 0 0 0 0 0 0 7.9597 1.8196 -1.2684 C 0 0 0 0 0 0 8.5036 2.8802 -0.5294 C 0 0 0 0 0 0 7.7016 3.5764 0.3892 C 0 0 0 0 0 0 6.3442 3.2282 0.5881 C 0 0 0 0 0 0 5.5840 3.9995 1.5995 C 0 0 0 0 0 0 4.3316 4.2887 1.4730 N 0 0 0 0 0 0 3.5770 3.8369 0.4704 N 0 0 0 0 0 0 6.2179 4.5086 2.8275 C 0 0 0 0 0 0 7.0155 3.6505 3.6060 C 0 0 0 0 0 0 7.6069 4.1794 4.7675 C 0 0 0 0 0 0 7.3688 5.5279 5.0935 C 0 0 0 0 0 0 6.6002 6.3465 4.3469 N 0 0 0 0 0 0 6.0270 5.8435 3.2336 C 0 0 0 0 0 0 9.8005 3.2288 -0.6966 F 0 0 0 0 0 0 -1.5538 -1.6904 -0.2124 H 0 0 0 0 0 0 -1.9418 -0.9688 1.3692 H 0 0 0 0 0 0 -3.1842 -1.1278 0.1339 H 0 0 0 0 0 0 0.3574 -0.8819 0.8938 H 0 0 0 0 0 0 2.6099 0.0637 1.0121 H 0 0 0 0 0 0 1.2659 3.6259 -0.9861 H 0 0 0 0 0 0 -0.3656 3.9620 -2.6516 H 0 0 0 0 0 0 -2.0240 4.4124 -2.2756 H 0 0 0 0 0 0 -0.7517 4.7866 -1.1202 H 0 0 0 0 0 0 6.1991 0.6533 -1.6693 H 0 0 0 0 0 0 8.5765 1.2801 -1.9717 H 0 0 0 0 0 0 8.1480 4.3884 0.9438 H 0 0 0 0 0 0 2.7051 4.3343 0.3731 H 0 0 0 0 0 0 7.1740 2.6184 3.3272 H 0 0 0 0 0 0 8.2297 3.5653 5.4009 H 0 0 0 0 0 0 7.8094 5.9614 5.9792 H 0 0 0 0 0 0 5.4213 6.5289 2.6583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 M END > ZINC01342713 > 11.06 > 8.94316e-05 > 1 > ZINC01342713-930 $$$$ ZINC01342953 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.1789 -3.2799 0.8029 C 0 0 0 0 0 0 -2.2998 -2.1369 1.3322 C 0 0 0 0 0 0 -1.9409 -2.2908 2.8177 C 0 0 0 0 0 0 -1.0596 -1.9384 0.4727 C 0 0 0 0 0 0 -0.9493 -0.7805 -0.1635 N 0 0 0 0 0 0 0.1384 -0.5883 -0.9262 C 0 0 0 0 0 0 0.3081 0.6217 -1.6245 C 0 0 0 0 0 0 1.4416 0.8442 -2.4301 C 0 0 0 0 0 0 2.4261 -0.1548 -2.5447 C 0 0 0 0 0 0 2.2749 -1.3725 -1.8539 C 0 0 0 0 0 0 1.1324 -1.5832 -1.0485 C 0 0 0 0 0 0 0.8963 -2.7648 -0.3233 C 0 0 0 0 0 0 -0.1938 -2.9432 0.4340 N 0 0 0 0 0 0 2.0188 -4.1327 -0.3414 S 0 0 0 0 0 0 1.2734 -5.4006 0.7390 C 0 0 0 0 0 0 2.0812 -6.6898 0.8757 C 0 0 0 0 0 0 1.6437 -7.5909 1.5869 O 0 0 0 0 0 0 3.2369 -6.7526 0.1963 N 0 0 0 0 0 0 4.1761 -7.8038 0.1353 C 0 0 0 0 0 0 5.2557 -7.6014 -0.6274 N 0 0 0 0 0 0 6.0756 -8.7265 -0.5788 C 0 0 0 0 0 0 7.3053 -8.8993 -1.2497 C 0 0 0 0 0 0 8.0486 -10.0895 -1.1220 C 0 0 0 0 0 0 7.5685 -11.1368 -0.3128 C 0 0 0 0 0 0 6.3451 -10.9947 0.3692 C 0 0 0 0 0 0 5.6104 -9.8021 0.2350 C 0 0 0 0 0 0 4.0697 -9.3664 0.9680 S 0 0 0 0 0 0 -3.4625 -3.0987 -0.2340 H 0 0 0 0 0 0 -2.6493 -4.2323 0.8401 H 0 0 0 0 0 0 -4.0926 -3.3799 1.3878 H 0 0 0 0 0 0 -2.8960 -1.2261 1.2513 H 0 0 0 0 0 0 -1.3725 -1.4288 3.1676 H 0 0 0 0 0 0 -2.8352 -2.3752 3.4342 H 0 0 0 0 0 0 -1.3316 -3.1795 2.9846 H 0 0 0 0 0 0 -0.4524 1.3809 -1.5299 H 0 0 0 0 0 0 1.5549 1.7797 -2.9590 H 0 0 0 0 0 0 3.2983 0.0135 -3.1632 H 0 0 0 0 0 0 3.0359 -2.1334 -1.9479 H 0 0 0 0 0 0 1.1294 -4.9767 1.7332 H 0 0 0 0 0 0 0.2837 -5.6524 0.3569 H 0 0 0 0 0 0 3.4609 -5.9310 -0.3447 H 0 0 0 0 0 0 7.6722 -8.0961 -1.8694 H 0 0 0 0 0 0 8.9881 -10.1984 -1.6459 H 0 0 0 0 0 0 8.1406 -12.0503 -0.2159 H 0 0 0 0 0 0 5.9655 -11.7907 0.9933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC01342953 > -132.329 > 0.000131352 > 1 > ZINC01342953-931 $$$$ ZINC01345753 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.0312 1.0116 -1.4865 C 0 0 0 0 0 0 0.7540 1.5910 -1.5884 C 0 0 0 0 0 0 -0.3771 0.8968 -1.1171 C 0 0 0 0 0 0 -0.2473 -0.3906 -0.5379 C 0 0 0 0 0 0 1.0495 -0.9634 -0.4362 C 0 0 0 0 0 0 2.1783 -0.2629 -0.9100 C 0 0 0 0 0 0 1.2201 -2.2375 0.1396 C 0 0 0 0 0 0 0.1058 -2.9515 0.6113 C 0 0 0 0 0 0 -1.1819 -2.3957 0.5106 C 0 0 0 0 0 0 -1.3736 -1.1108 -0.0533 C 0 0 0 0 0 0 -2.6732 -0.5464 -0.2011 N 0 0 0 0 0 0 -3.7700 -0.7452 0.5487 C 0 0 0 0 0 0 -3.8198 -1.4858 1.5285 O 0 0 0 0 0 0 -5.0243 0.0318 0.1339 C 0 0 0 0 0 0 -5.4470 1.0078 1.2466 C 0 0 0 0 0 0 -6.7433 1.7539 0.8849 C 0 0 0 0 0 0 -7.8226 0.8146 0.5264 N 0 0 0 0 0 0 -7.4787 -0.1776 -0.5096 C 0 0 0 0 0 0 -6.1874 -0.9344 -0.1556 C 0 0 0 0 0 0 -9.0710 0.4592 1.6801 S 0 0 0 0 0 0 -9.3896 1.7139 2.3767 O 0 0 0 0 0 0 -10.1180 -0.2933 0.9737 O 0 0 0 0 0 0 -8.2681 -0.6411 2.8388 C 0 0 0 0 0 0 -8.2987 -2.0330 2.6215 C 0 0 0 0 0 0 -7.6484 -2.8930 3.5295 C 0 0 0 0 0 0 -6.9822 -2.3548 4.6499 C 0 0 0 0 0 0 -6.9706 -0.9625 4.8679 C 0 0 0 0 0 0 -7.6184 -0.1018 3.9644 C 0 0 0 0 0 0 -6.3348 -0.4526 5.9480 F 0 0 0 0 0 0 2.8991 1.5452 -1.8468 H 0 0 0 0 0 0 0.6427 2.5728 -2.0259 H 0 0 0 0 0 0 -1.3364 1.3813 -1.2033 H 0 0 0 0 0 0 3.1633 -0.6999 -0.8322 H 0 0 0 0 0 0 2.2050 -2.6744 0.2202 H 0 0 0 0 0 0 0.2360 -3.9308 1.0484 H 0 0 0 0 0 0 -2.0171 -2.9801 0.8673 H 0 0 0 0 0 0 -2.7563 0.1468 -0.9251 H 0 0 0 0 0 0 -4.8144 0.6032 -0.7712 H 0 0 0 0 0 0 -5.5792 0.4683 2.1846 H 0 0 0 0 0 0 -4.6516 1.7313 1.4310 H 0 0 0 0 0 0 -6.5680 2.4180 0.0379 H 0 0 0 0 0 0 -7.0588 2.3942 1.7099 H 0 0 0 0 0 0 -7.3569 0.3437 -1.4597 H 0 0 0 0 0 0 -8.3041 -0.8762 -0.6530 H 0 0 0 0 0 0 -5.9220 -1.6027 -0.9760 H 0 0 0 0 0 0 -6.3621 -1.5781 0.7066 H 0 0 0 0 0 0 -8.8133 -2.4276 1.7569 H 0 0 0 0 0 0 -7.6578 -3.9611 3.3674 H 0 0 0 0 0 0 -6.4781 -3.0075 5.3478 H 0 0 0 0 0 0 -7.6127 0.9659 4.1253 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 M END > ZINC01345753 > -12.949 > 8.46072e-05 > 1 > ZINC01345753-932 $$$$ ZINC01346752 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.3801 4.0113 -7.0335 C 0 0 0 0 0 0 -3.6185 3.6479 -6.2343 C 0 0 0 0 0 0 -4.8147 3.3140 -6.9053 C 0 0 0 0 0 0 -5.9713 2.9750 -6.1746 C 0 0 0 0 0 0 -5.9426 2.9670 -4.7664 C 0 0 0 0 0 0 -4.7523 3.2996 -4.0921 C 0 0 0 0 0 0 -3.5958 3.6378 -4.8212 C 0 0 0 0 0 0 -2.4201 3.9648 -4.1017 N 0 0 0 0 0 0 -1.5973 4.2103 -4.6257 H 0 0 0 0 0 0 -2.2934 3.9745 -2.7616 C 0 0 0 0 0 0 -1.2093 4.2615 -2.2631 O 0 0 0 0 0 0 -3.4989 3.6168 -1.9912 C 0 0 0 0 0 0 -4.6494 3.3107 -2.6324 C 0 0 0 0 0 0 -3.4297 3.6409 -0.4651 C 0 0 0 0 0 0 -2.4676 2.6762 0.0999 N 0 0 0 0 0 0 -2.6471 1.2831 -0.3676 C 0 0 0 0 0 0 -2.5474 0.2099 0.6786 C 0 0 0 0 0 0 -3.1950 0.1481 1.8876 C 0 0 0 0 0 0 -2.8629 -1.0137 2.6433 C 0 0 0 0 0 0 -1.9706 -1.8278 1.9971 C 0 0 0 0 0 0 -1.5200 -1.1815 0.4442 S 0 0 0 0 0 0 -1.6563 3.0623 1.1190 C 0 0 0 0 0 0 -1.8987 4.0457 1.8214 O 0 0 0 0 0 0 -0.4183 2.2962 1.3840 C 0 0 0 0 0 0 0.1182 1.8493 2.5637 C 0 0 0 0 0 0 1.3698 1.1851 2.3939 C 0 0 0 0 0 0 1.7872 1.1632 1.0880 C 0 0 0 0 0 0 0.6517 1.9715 0.0390 S 0 0 0 0 0 0 -1.5668 3.3201 -6.8108 H 0 0 0 0 0 0 -2.5720 3.9688 -8.1059 H 0 0 0 0 0 0 -2.0544 5.0234 -6.7914 H 0 0 0 0 0 0 -4.8534 3.3158 -7.9852 H 0 0 0 0 0 0 -6.8829 2.7208 -6.6962 H 0 0 0 0 0 0 -6.8319 2.7067 -4.2111 H 0 0 0 0 0 0 -5.5377 3.0639 -2.0708 H 0 0 0 0 0 0 -4.4108 3.4421 -0.0333 H 0 0 0 0 0 0 -3.1821 4.6673 -0.1849 H 0 0 0 0 0 0 -3.6184 1.1740 -0.8500 H 0 0 0 0 0 0 -1.9130 1.0989 -1.1527 H 0 0 0 0 0 0 -3.8830 0.8963 2.2551 H 0 0 0 0 0 0 -3.2843 -1.2061 3.6197 H 0 0 0 0 0 0 -1.5484 -2.7636 2.3335 H 0 0 0 0 0 0 -0.3525 1.9738 3.5277 H 0 0 0 0 0 0 1.9134 0.7617 3.2261 H 0 0 0 0 0 0 2.6914 0.7383 0.6771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC01346752 > 16.5083 > 8.24035e-05 > 1 > ZINC01346752-933 $$$$ ZINC01349238 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.7080 -2.9361 0.5476 C 0 0 0 0 0 0 -4.9860 -2.4595 -0.6931 C 0 0 0 0 0 0 -3.8167 -1.8444 -0.4823 N 0 0 0 0 0 0 -3.1000 -1.3863 -1.5339 C 0 0 0 0 0 0 -3.6156 -1.5772 -2.8333 C 0 0 0 0 0 0 -4.8544 -2.2404 -2.8980 C 0 0 0 0 0 0 -5.5930 -2.7146 -1.8545 N 0 0 0 0 0 0 -5.0818 -2.2666 -4.2600 N 0 0 0 0 0 0 -4.0613 -1.6767 -4.9529 N 0 0 0 0 0 0 -3.1688 -1.2536 -4.1054 N 0 0 0 0 0 0 -6.2169 -2.8118 -4.9805 C 0 0 0 0 0 0 -7.3683 -1.8193 -5.0406 C 0 0 0 0 0 0 -7.2109 -0.5936 -5.7248 C 0 0 0 0 0 0 -8.2714 0.3317 -5.7784 C 0 0 0 0 0 0 -9.4965 0.0351 -5.1509 C 0 0 0 0 0 0 -9.6597 -1.1882 -4.4724 C 0 0 0 0 0 0 -8.6009 -2.1145 -4.4174 C 0 0 0 0 0 0 -8.7785 -3.2892 -3.7682 F 0 0 0 0 0 0 -1.9262 -0.7720 -1.3039 N 0 0 0 0 0 0 -1.3749 -0.4153 -0.0046 C 0 0 0 0 0 0 0.0265 0.1696 -0.0666 C 0 0 0 0 0 0 0.9758 -0.3378 -0.9822 C 0 0 0 0 0 0 2.2768 0.2009 -1.0297 C 0 0 0 0 0 0 2.6384 1.2457 -0.1576 C 0 0 0 0 0 0 1.6995 1.7466 0.7650 C 0 0 0 0 0 0 0.3988 1.2094 0.8146 C 0 0 0 0 0 0 -0.4890 1.6987 1.7128 F 0 0 0 0 0 0 -5.2768 -3.8755 0.8922 H 0 0 0 0 0 0 -5.6200 -2.2023 1.3491 H 0 0 0 0 0 0 -6.7686 -3.0960 0.3510 H 0 0 0 0 0 0 -5.9106 -3.0790 -5.9924 H 0 0 0 0 0 0 -6.5216 -3.7357 -4.4877 H 0 0 0 0 0 0 -6.2726 -0.3574 -6.2070 H 0 0 0 0 0 0 -8.1439 1.2697 -6.3003 H 0 0 0 0 0 0 -10.3111 0.7437 -5.1904 H 0 0 0 0 0 0 -10.5978 -1.4222 -3.9915 H 0 0 0 0 0 0 -1.4658 -0.3866 -2.1167 H 0 0 0 0 0 0 -1.3516 -1.3006 0.6326 H 0 0 0 0 0 0 -2.0503 0.2950 0.4749 H 0 0 0 0 0 0 0.7116 -1.1490 -1.6451 H 0 0 0 0 0 0 2.9982 -0.1908 -1.7328 H 0 0 0 0 0 0 3.6358 1.6593 -0.1917 H 0 0 0 0 0 0 1.9729 2.5436 1.4403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC01349238 > -24.4827 > 0.000103282 > 1 > ZINC01349238-934 $$$$ ZINC01357272 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.5084 -1.6567 -0.0584 C 0 0 0 0 0 0 -1.0490 -1.3189 -0.0252 C 0 0 0 0 0 0 -0.4393 -0.0294 0.0226 C 0 0 0 0 0 0 -0.6790 1.3737 0.0640 C 0 0 0 0 0 0 0.4965 2.0955 0.1107 C 0 0 0 0 0 0 1.9199 1.0456 0.1277 S 0 0 0 0 0 0 0.8765 -0.3361 0.0376 C 0 0 0 0 0 0 1.0475 -1.7101 -0.0024 N 0 0 0 0 0 0 -0.1735 -2.3157 -0.0335 N 0 0 0 0 0 0 2.2384 -2.4788 0.0080 C 0 0 0 0 0 0 3.4182 -1.9921 -0.5981 C 0 0 0 0 0 0 4.5983 -2.7619 -0.5799 C 0 0 0 0 0 0 4.6067 -4.0256 0.0411 C 0 0 0 0 0 0 3.4327 -4.5216 0.6396 C 0 0 0 0 0 0 2.2529 -3.7520 0.6206 C 0 0 0 0 0 0 0.6894 3.5589 0.1871 C 0 0 0 0 0 0 -0.2629 4.2712 0.4955 O 0 0 0 0 0 0 1.9030 4.0230 -0.1627 N 0 0 0 0 0 0 2.3891 5.3588 -0.1769 C 0 0 0 0 0 0 3.5536 5.6162 -0.9300 C 0 0 0 0 0 0 4.1075 6.9108 -0.9786 C 0 0 0 0 0 0 3.5089 7.9754 -0.2644 C 0 0 0 0 0 0 2.3504 7.7122 0.4998 C 0 0 0 0 0 0 1.7954 6.4187 0.5480 C 0 0 0 0 0 0 4.0653 9.3594 -0.2899 C 0 0 0 0 0 0 3.5817 10.2981 0.3401 O 0 0 0 0 0 0 5.3004 9.6135 -1.1472 C 0 0 0 0 0 0 -2.7566 -2.2274 -0.9533 H 0 0 0 0 0 0 -2.7900 -2.2548 0.8082 H 0 0 0 0 0 0 -3.1222 -0.7563 -0.0559 H 0 0 0 0 0 0 -1.6688 1.8069 0.0651 H 0 0 0 0 0 0 3.4237 -1.0345 -1.0946 H 0 0 0 0 0 0 5.4964 -2.3856 -1.0477 H 0 0 0 0 0 0 5.5109 -4.6173 0.0537 H 0 0 0 0 0 0 3.4337 -5.4931 1.1121 H 0 0 0 0 0 0 1.3542 -4.1383 1.0800 H 0 0 0 0 0 0 2.5461 3.3205 -0.4875 H 0 0 0 0 0 0 4.0314 4.8227 -1.4858 H 0 0 0 0 0 0 4.9960 7.0662 -1.5720 H 0 0 0 0 0 0 1.8772 8.5076 1.0595 H 0 0 0 0 0 0 0.9159 6.2640 1.1554 H 0 0 0 0 0 0 5.0953 9.3714 -2.1894 H 0 0 0 0 0 0 5.5860 10.6636 -1.0885 H 0 0 0 0 0 0 6.1368 9.0101 -0.7962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01357272 > 20.7102 > 9.34636e-05 > 1 > ZINC01357272-935 $$$$ ZINC01363079 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -6.5103 3.2422 -0.5645 C 0 0 0 0 0 0 -5.6528 4.3535 -0.6646 C 0 0 0 0 0 0 -4.4769 4.2722 -1.4349 C 0 0 0 0 0 0 -4.1456 3.0741 -2.1103 C 0 0 0 0 0 0 -5.0177 1.9683 -2.0120 C 0 0 0 0 0 0 -6.1931 2.0496 -1.2408 C 0 0 0 0 0 0 -2.8753 2.9324 -2.9484 C 0 0 0 0 0 0 -1.7554 3.8341 -2.5917 N 0 0 0 0 0 0 -1.6607 5.0493 -3.1953 C 0 0 0 0 0 0 -2.4698 5.4596 -4.0302 O 0 0 0 0 0 0 -0.4833 5.8980 -2.8067 C 0 0 0 0 0 0 -0.2855 7.1795 -3.3646 C 0 0 0 0 0 0 0.8343 7.9570 -2.9851 C 0 0 0 0 0 0 1.7583 7.4260 -2.0611 C 0 0 0 0 0 0 1.5580 6.1503 -1.5014 C 0 0 0 0 0 0 0.4367 5.3816 -1.8677 C 0 0 0 0 0 0 0.2557 4.1222 -1.2871 N 0 0 0 0 0 0 -0.7866 3.4288 -1.6335 C 0 0 0 0 0 0 -1.0149 2.0711 -0.9717 C 0 0 0 0 0 0 -0.6293 1.8127 0.4706 C 0 0 0 0 0 0 -2.0842 1.8336 0.0737 C 0 0 0 0 0 0 1.1120 9.2427 -3.5207 N 0 0 0 0 0 0 0.2705 10.1295 -4.0811 C 0 0 0 0 0 0 -0.9482 9.9825 -4.1431 O 0 0 0 0 0 0 0.8730 11.3918 -4.5652 C 0 0 0 0 0 0 0.2763 12.5891 -4.8664 C 0 0 0 0 0 0 1.1959 13.5779 -5.3282 C 0 0 0 0 0 0 2.4867 13.1194 -5.3838 C 0 0 0 0 0 0 2.5971 11.4553 -4.8742 S 0 0 0 0 0 0 -7.4136 3.3074 0.0247 H 0 0 0 0 0 0 -5.8993 5.2735 -0.1543 H 0 0 0 0 0 0 -3.8464 5.1459 -1.5003 H 0 0 0 0 0 0 -4.7884 1.0469 -2.5275 H 0 0 0 0 0 0 -6.8536 1.1976 -1.1703 H 0 0 0 0 0 0 -3.1720 3.1019 -3.9853 H 0 0 0 0 0 0 -2.5606 1.8897 -2.9590 H 0 0 0 0 0 0 -0.9992 7.5476 -4.0884 H 0 0 0 0 0 0 2.6253 7.9967 -1.7626 H 0 0 0 0 0 0 2.2684 5.7625 -0.7855 H 0 0 0 0 0 0 -0.7764 1.2689 -1.6671 H 0 0 0 0 0 0 -0.1850 0.8479 0.7061 H 0 0 0 0 0 0 -0.2622 2.6497 1.0624 H 0 0 0 0 0 0 -2.6166 0.8854 0.0383 H 0 0 0 0 0 0 -2.6769 2.6861 0.4014 H 0 0 0 0 0 0 2.0641 9.5598 -3.4412 H 0 0 0 0 0 0 -0.7839 12.7757 -4.7684 H 0 0 0 0 0 0 0.8785 14.5740 -5.6028 H 0 0 0 0 0 0 3.3742 13.6504 -5.6988 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC01363079 > 20.1366 > 0.000122402 > 1 > ZINC01363079-936 $$$$ ZINC01363108 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -1.4034 -6.7785 -0.8336 C 0 0 0 0 0 0 -2.0115 -5.5033 -1.0050 C 0 0 0 0 0 0 -1.0674 -4.5695 -0.6754 C 0 0 0 0 0 0 0.0946 -5.1927 -0.3094 O 0 0 0 0 0 0 -0.1281 -6.5327 -0.4109 C 0 0 0 0 0 0 -1.1388 -3.0950 -0.6673 C 0 0 0 0 0 0 -2.1698 -2.5184 -1.0080 O 0 0 0 0 0 0 -0.0039 -2.4901 -0.2827 N 0 0 0 0 0 0 0.2927 -1.1064 -0.1621 C 0 0 0 0 0 0 1.6542 -0.7380 -0.1335 C 0 0 0 0 0 0 2.0284 0.6123 -0.0020 C 0 0 0 0 0 0 1.0459 1.6139 0.1139 C 0 0 0 0 0 0 -0.3192 1.2524 0.1029 C 0 0 0 0 0 0 -0.6955 -0.1015 -0.0329 C 0 0 0 0 0 0 -1.3472 2.3384 0.2486 C 0 0 0 0 0 0 -2.5461 2.0541 0.2901 O 0 0 0 0 0 0 -0.8738 3.6097 0.3544 N 0 0 0 0 0 0 0.5257 3.8606 0.3305 C 0 0 0 0 0 0 1.4452 2.9489 0.2329 N 0 0 0 0 0 0 0.9570 5.3223 0.4129 C 0 0 0 0 0 0 0.7596 6.3036 -0.7241 C 0 0 0 0 0 0 2.1504 5.8484 -0.3567 C 0 0 0 0 0 0 -1.8463 4.7231 0.4644 C 0 0 0 0 0 0 -2.6807 5.0087 -0.7844 C 0 0 0 0 0 0 -3.9165 5.6758 -0.6416 C 0 0 0 0 0 0 -4.7042 5.9691 -1.7721 C 0 0 0 0 0 0 -4.2606 5.6015 -3.0553 C 0 0 0 0 0 0 -3.0280 4.9410 -3.2079 C 0 0 0 0 0 0 -2.2385 4.6470 -2.0790 C 0 0 0 0 0 0 -5.0159 5.8871 -4.1414 F 0 0 0 0 0 0 -1.8442 -7.7513 -0.9988 H 0 0 0 0 0 0 -3.0180 -5.2797 -1.3296 H 0 0 0 0 0 0 0.7098 -7.1640 -0.1502 H 0 0 0 0 0 0 0.7497 -3.1357 -0.1048 H 0 0 0 0 0 0 2.4273 -1.4871 -0.2215 H 0 0 0 0 0 0 3.0756 0.8785 0.0080 H 0 0 0 0 0 0 -1.7477 -0.3482 -0.0272 H 0 0 0 0 0 0 0.8558 5.6845 1.4344 H 0 0 0 0 0 0 0.3492 5.9313 -1.6606 H 0 0 0 0 0 0 0.4756 7.3216 -0.4651 H 0 0 0 0 0 0 2.7979 6.5619 0.1489 H 0 0 0 0 0 0 2.6539 5.1731 -1.0468 H 0 0 0 0 0 0 -2.5446 4.4566 1.2608 H 0 0 0 0 0 0 -1.4283 5.6646 0.8127 H 0 0 0 0 0 0 -4.2712 5.9618 0.3380 H 0 0 0 0 0 0 -5.6516 6.4748 -1.6596 H 0 0 0 0 0 0 -2.6928 4.6593 -4.1950 H 0 0 0 0 0 0 -1.2972 4.1388 -2.2249 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01363108 > 15.8419 > 0.000135583 > 1 > ZINC01363108-937 $$$$ ZINC01364754 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -2.8728 0.5534 -0.8236 C 0 0 0 0 0 0 -1.7504 -0.4046 -0.4602 C 0 0 0 0 0 0 -2.0101 -1.7901 -0.4367 C 0 0 0 0 0 0 -0.9875 -2.6978 -0.1096 C 0 0 0 0 0 0 0.2977 -2.2239 0.2077 C 0 0 0 0 0 0 0.5746 -0.8411 0.1955 C 0 0 0 0 0 0 -0.4503 0.0748 -0.1639 C 0 0 0 0 0 0 -0.2374 1.4757 -0.1654 N 0 0 0 0 0 0 0.5613 2.1642 -0.9959 C 0 0 0 0 0 0 1.3457 1.6425 -1.7846 O 0 0 0 0 0 0 0.4864 3.6847 -0.9104 C 0 0 0 0 0 0 -1.1131 4.3129 -0.2998 S 0 0 0 0 0 0 -0.9287 6.0523 -0.5995 C 0 0 0 0 0 0 -2.0801 6.7257 -0.7226 N 0 0 0 0 0 0 -1.8689 8.0373 -0.9338 C 0 0 0 0 0 0 -0.5960 8.5997 -1.0074 C 0 0 0 0 0 0 0.5241 7.8597 -0.8694 N 0 0 0 0 0 0 0.3336 6.5396 -0.6553 N 0 0 0 0 0 0 -0.7507 10.0349 -1.2442 C 0 0 0 0 0 0 0.1350 11.1176 -1.4087 C 0 0 0 0 0 0 -0.3883 12.4145 -1.6282 C 0 0 0 0 0 0 -1.7870 12.6374 -1.6845 C 0 0 0 0 0 0 -2.6943 11.5670 -1.5223 C 0 0 0 0 0 0 -2.1248 10.3049 -1.3078 C 0 0 0 0 0 0 -2.8403 9.1138 -1.1234 C 0 0 0 0 0 0 -4.2461 9.1851 -1.1551 C 0 0 0 0 0 0 -4.8730 10.4364 -1.3686 C 0 0 0 0 0 0 -4.1059 11.6145 -1.5502 C 0 0 0 0 0 0 1.9686 -0.3791 0.5866 C 0 0 0 0 0 0 -2.5892 1.1611 -1.6836 H 0 0 0 0 0 0 -3.7871 0.0183 -1.0807 H 0 0 0 0 0 0 -3.0950 1.2169 0.0122 H 0 0 0 0 0 0 -2.9948 -2.1662 -0.6731 H 0 0 0 0 0 0 -1.1901 -3.7589 -0.0967 H 0 0 0 0 0 0 1.0725 -2.9306 0.4672 H 0 0 0 0 0 0 -0.9082 2.0362 0.3380 H 0 0 0 0 0 0 1.2903 4.0366 -0.2635 H 0 0 0 0 0 0 0.6718 4.0937 -1.9045 H 0 0 0 0 0 0 1.2025 10.9546 -1.3671 H 0 0 0 0 0 0 0.2890 13.2469 -1.7549 H 0 0 0 0 0 0 -2.1612 13.6369 -1.8533 H 0 0 0 0 0 0 -4.8324 8.2879 -1.0170 H 0 0 0 0 0 0 -5.9518 10.4940 -1.3935 H 0 0 0 0 0 0 -4.6076 12.5577 -1.7116 H 0 0 0 0 0 0 1.9298 0.5311 1.1844 H 0 0 0 0 0 0 2.4838 -1.1375 1.1757 H 0 0 0 0 0 0 2.5639 -0.1839 -0.3055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 25 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01364754 > 38.1025 > 0.000123857 > 1 > ZINC01364754-938 $$$$ ZINC01365236 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.5238 -0.7079 -1.1842 C 0 0 0 0 0 0 0.5751 -0.3948 -2.2913 C 0 0 0 0 0 0 -0.2845 -1.1496 -3.0379 C 0 0 0 0 0 0 -0.9252 -0.2504 -3.9358 C 0 0 0 0 0 0 -0.4200 0.9944 -3.6774 C 0 0 0 0 0 0 0.5095 0.9092 -2.6778 O 0 0 0 0 0 0 -0.6828 2.3097 -4.2721 C 0 0 0 0 0 0 -1.1024 2.3497 -5.6224 C 0 0 0 0 0 0 -1.3863 3.5685 -6.2638 C 0 0 0 0 0 0 -1.2520 4.7760 -5.5605 C 0 0 0 0 0 0 -0.8370 4.7612 -4.2180 C 0 0 0 0 0 0 -0.5594 3.5391 -3.5602 C 0 0 0 0 0 0 -0.1175 3.5223 -2.2104 N 0 0 0 0 0 0 -0.4250 4.3460 -1.1903 C 0 0 0 0 0 0 -1.1024 5.3669 -1.2969 O 0 0 0 0 0 0 0.1789 3.9921 0.1795 C 0 0 0 0 0 0 -0.1677 2.6095 0.7233 C 0 0 0 0 0 0 0.5095 2.1120 1.9467 C 0 0 0 0 0 0 1.4421 2.8991 2.6641 C 0 0 0 0 0 0 2.0732 2.3874 3.8147 C 0 0 0 0 0 0 1.7795 1.0863 4.2622 C 0 0 0 0 0 0 0.8497 0.2967 3.5601 C 0 0 0 0 0 0 0.2122 0.8048 2.4065 C 0 0 0 0 0 0 -0.7891 -0.0286 1.6566 C 0 0 0 0 0 0 -1.0445 -1.1844 1.9958 O 0 0 0 0 0 0 -1.3606 0.5863 0.5908 N 0 0 0 0 0 0 -1.0451 1.8527 0.1388 N 0 0 0 0 0 0 -2.3856 -0.1046 -0.1877 C 0 0 0 0 0 0 1.6970 0.1662 -0.5560 H 0 0 0 0 0 0 1.1298 -1.5013 -0.5483 H 0 0 0 0 0 0 2.4852 -1.0364 -1.5792 H 0 0 0 0 0 0 -0.4366 -2.2156 -2.9475 H 0 0 0 0 0 0 -1.6732 -0.4785 -4.6796 H 0 0 0 0 0 0 -1.2072 1.4348 -6.1877 H 0 0 0 0 0 0 -1.7045 3.5780 -7.2963 H 0 0 0 0 0 0 -1.4648 5.7157 -6.0478 H 0 0 0 0 0 0 -0.7318 5.7054 -3.7041 H 0 0 0 0 0 0 0.3741 2.6850 -1.9374 H 0 0 0 0 0 0 1.2594 4.0799 0.0678 H 0 0 0 0 0 0 -0.1231 4.7527 0.9002 H 0 0 0 0 0 0 1.6864 3.9031 2.3506 H 0 0 0 0 0 0 2.7830 2.9956 4.3572 H 0 0 0 0 0 0 2.2625 0.6946 5.1463 H 0 0 0 0 0 0 0.6206 -0.7009 3.9096 H 0 0 0 0 0 0 -2.6939 0.4706 -1.0621 H 0 0 0 0 0 0 -2.0196 -1.0705 -0.5385 H 0 0 0 0 0 0 -3.2702 -0.2817 0.4255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 27 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01365236 > 34.6342 > 9.13277e-05 > 1 > ZINC01365236-939 $$$$ ZINC01366029 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -0.1258 4.7488 1.9329 C 0 0 0 0 0 0 0.4407 4.5324 0.5136 C 0 0 1 0 0 0 -0.3010 3.9928 -0.0751 H 0 0 0 0 0 0 0.5836 5.9024 -0.2060 C 0 0 0 0 0 0 1.7993 5.9899 -1.1303 C 0 0 0 0 0 0 3.0247 5.5886 -0.3446 C 0 0 0 0 0 0 4.2207 6.3298 -0.4394 C 0 0 0 0 0 0 5.3392 5.9607 0.3296 C 0 0 0 0 0 0 5.2612 4.8560 1.1967 C 0 0 0 0 0 0 4.0675 4.1142 1.2916 C 0 0 0 0 0 0 2.9388 4.4659 0.5101 C 0 0 0 0 0 0 1.7002 3.7374 0.5696 N 0 0 0 0 0 0 1.6913 2.3699 0.5034 C 0 0 0 0 0 0 2.7234 1.6996 0.4294 O 0 0 0 0 0 0 0.3555 1.6111 0.4914 C 0 0 0 0 0 0 0.4859 -0.1763 0.8278 S 0 0 0 0 0 0 -1.1837 -0.7181 0.5598 C 0 0 0 0 0 0 -1.3378 -2.0464 0.5595 N 0 0 0 0 0 0 -2.6452 -2.3708 0.3542 C 0 0 0 0 0 0 -3.6839 -1.4190 0.1706 C 0 0 0 0 0 0 -4.8980 -2.1738 -0.0125 C 0 0 0 0 0 0 -6.2564 -1.8509 -0.2371 C 0 0 0 0 0 0 -7.2284 -2.8608 -0.3769 C 0 0 0 0 0 0 -6.8566 -4.2159 -0.2940 C 0 0 0 0 0 0 -5.5117 -4.5644 -0.0711 C 0 0 0 0 0 0 -4.5389 -3.5550 0.0688 C 0 0 0 0 0 0 -3.1670 -3.6545 0.2919 N 0 0 0 0 0 0 -2.6314 -4.5033 0.3925 H 0 0 0 0 0 0 -3.3997 -0.1092 0.1944 N 0 0 0 0 0 0 -2.1162 0.2388 0.3960 N 0 0 0 0 0 0 6.4863 6.6736 0.2411 F 0 0 0 0 0 0 0.5595 5.3426 2.5397 H 0 0 0 0 0 0 -1.0773 5.2804 1.8973 H 0 0 0 0 0 0 -0.2965 3.8175 2.4705 H 0 0 0 0 0 0 -0.3283 6.1411 -0.7548 H 0 0 0 0 0 0 0.6921 6.6924 0.5392 H 0 0 0 0 0 0 1.6870 5.3175 -1.9818 H 0 0 0 0 0 0 1.9071 7.0004 -1.5267 H 0 0 0 0 0 0 4.2890 7.1862 -1.0934 H 0 0 0 0 0 0 6.1209 4.5775 1.7874 H 0 0 0 0 0 0 4.0304 3.2684 1.9633 H 0 0 0 0 0 0 -0.0935 1.7395 -0.4935 H 0 0 0 0 0 0 -0.3278 2.0241 1.2287 H 0 0 0 0 0 0 -6.5477 -0.8124 -0.3016 H 0 0 0 0 0 0 -8.2615 -2.5940 -0.5480 H 0 0 0 0 0 0 -7.6046 -4.9884 -0.4017 H 0 0 0 0 0 0 -5.2324 -5.6063 -0.0084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 30 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 29 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 M END > ZINC01366029 > 2_S_12_4_1_3 > 41.6689 > 7.66525e-05 > 1 > 2_S_12_4_1_3 > 2_S_12_4_1_3 > ZINC01366029-940 $$$$ ZINC01366461 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.7616 3.8101 -4.4425 C 0 0 0 0 0 0 6.6768 2.9826 -5.1089 C 0 0 0 0 0 0 6.5676 2.9905 -6.5155 C 0 0 0 0 0 0 5.5713 2.2329 -7.1604 C 0 0 0 0 0 0 4.6678 1.4556 -6.4077 C 0 0 0 0 0 0 4.7754 1.4466 -4.9990 C 0 0 0 0 0 0 5.7729 2.2032 -4.3485 C 0 0 0 0 0 0 5.7999 2.1270 -2.8817 C 0 0 0 0 0 0 4.9161 1.3895 -2.1730 C 0 0 0 0 0 0 3.8829 0.6022 -2.8675 C 0 0 0 0 0 0 3.0387 -0.0878 -2.3040 O 0 0 0 0 0 0 3.8840 0.6783 -4.2102 N 0 0 0 0 0 0 3.1788 0.1398 -4.6839 H 0 0 0 0 0 0 4.9911 1.3186 -0.6485 C 0 0 0 0 0 0 3.7875 1.8358 0.0300 N 0 0 0 0 0 0 3.3690 3.1867 -0.4051 C 0 0 0 0 0 0 2.9001 4.1156 0.6757 C 0 0 0 0 0 0 3.4303 4.5205 1.8703 C 0 0 0 0 0 0 2.4799 5.4043 2.4521 C 0 0 0 0 0 0 1.4419 5.4758 1.5674 C 0 0 0 0 0 0 1.6857 4.6996 0.4772 O 0 0 0 0 0 0 3.2917 1.1686 1.1047 C 0 0 0 0 0 0 3.9683 0.3666 1.7510 O 0 0 0 0 0 0 1.8822 1.3803 1.5059 C 0 0 0 0 0 0 1.3262 1.5374 2.7492 C 0 0 0 0 0 0 -0.0947 1.6651 2.7163 C 0 0 0 0 0 0 -0.6074 1.5719 1.4481 C 0 0 0 0 0 0 0.6493 1.3122 0.2666 S 0 0 0 0 0 0 3.5986 0.6440 -7.1170 C 0 0 0 0 0 0 8.4315 3.1689 -3.8691 H 0 0 0 0 0 0 8.3616 4.3478 -5.1771 H 0 0 0 0 0 0 7.3206 4.5454 -3.7690 H 0 0 0 0 0 0 7.2498 3.5794 -7.1118 H 0 0 0 0 0 0 5.5068 2.2539 -8.2387 H 0 0 0 0 0 0 6.5624 2.6850 -2.3620 H 0 0 0 0 0 0 5.8578 1.8680 -0.2803 H 0 0 0 0 0 0 5.1731 0.2709 -0.3985 H 0 0 0 0 0 0 4.1908 3.6816 -0.9223 H 0 0 0 0 0 0 2.5829 3.0692 -1.1517 H 0 0 0 0 0 0 4.3810 4.2079 2.2781 H 0 0 0 0 0 0 2.5449 5.9194 3.3994 H 0 0 0 0 0 0 0.4985 6.0023 1.5556 H 0 0 0 0 0 0 1.8956 1.5691 3.6665 H 0 0 0 0 0 0 -0.6800 1.8096 3.6130 H 0 0 0 0 0 0 -1.6393 1.6250 1.1330 H 0 0 0 0 0 0 2.6053 0.9624 -6.7993 H 0 0 0 0 0 0 3.6591 0.7656 -8.1988 H 0 0 0 0 0 0 3.7141 -0.4167 -6.8924 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01366461 > 11.7995 > 6.76122e-05 > 1 > ZINC01366461-941 $$$$ ZINC01366864 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.4578 8.8199 -0.8789 C 0 0 0 0 0 0 -2.4553 8.1166 -0.0160 C 0 0 0 0 0 0 -2.4732 7.9295 1.3927 C 0 0 0 0 0 0 -1.3223 7.2406 1.6578 C 0 0 0 0 0 0 -0.6830 7.0324 0.4458 N 0 0 0 0 0 0 -1.3894 7.5751 -0.5759 N 0 0 0 0 0 0 0.5555 6.3793 0.2075 C 0 0 0 0 0 0 0.6404 5.2254 -0.6245 C 0 0 0 0 0 0 -0.4780 4.6333 -1.2659 C 0 0 0 0 0 0 -0.3210 3.4896 -2.0728 C 0 0 0 0 0 0 0.9532 2.9174 -2.2444 C 0 0 0 0 0 0 2.0729 3.4878 -1.6082 C 0 0 0 0 0 0 1.9213 4.6394 -0.7966 C 0 0 0 0 0 0 3.0052 5.2504 -0.1214 C 0 0 0 0 0 0 2.8589 6.3360 0.6681 N 0 0 0 0 0 0 1.6524 6.8883 0.8270 N 0 0 0 0 0 0 4.6639 4.6387 -0.2394 S 0 0 0 0 0 0 5.6642 5.6278 0.9281 C 0 0 0 0 0 0 7.1423 5.2407 0.9997 C 0 0 0 0 0 0 7.8361 5.7135 1.8961 O 0 0 0 0 0 0 7.5868 4.4030 0.0462 N 0 0 0 0 0 0 8.8819 3.8608 -0.1794 C 0 0 0 0 0 0 9.0755 3.1483 -1.3829 C 0 0 0 0 0 0 10.3247 2.5711 -1.6826 C 0 0 0 0 0 0 11.3945 2.6975 -0.7773 C 0 0 0 0 0 0 11.2111 3.4001 0.4281 C 0 0 0 0 0 0 9.9624 3.9781 0.7292 C 0 0 0 0 0 0 -0.7748 6.7609 2.9627 C 0 0 0 0 0 0 -2.9984 9.6559 -1.4065 H 0 0 0 0 0 0 -3.8745 8.1433 -1.6248 H 0 0 0 0 0 0 -4.2832 9.2133 -0.2861 H 0 0 0 0 0 0 -3.2149 8.2628 2.1032 H 0 0 0 0 0 0 -1.4602 5.0703 -1.1513 H 0 0 0 0 0 0 -1.1792 3.0522 -2.5644 H 0 0 0 0 0 0 1.0691 2.0397 -2.8656 H 0 0 0 0 0 0 3.0448 3.0374 -1.7447 H 0 0 0 0 0 0 5.6006 6.6807 0.6517 H 0 0 0 0 0 0 5.2356 5.5364 1.9267 H 0 0 0 0 0 0 6.8713 4.1388 -0.6149 H 0 0 0 0 0 0 8.2673 3.0404 -2.0915 H 0 0 0 0 0 0 10.4625 2.0312 -2.6080 H 0 0 0 0 0 0 12.3539 2.2557 -1.0055 H 0 0 0 0 0 0 12.0288 3.4973 1.1274 H 0 0 0 0 0 0 9.8621 4.5018 1.6675 H 0 0 0 0 0 0 0.1198 7.3218 3.2348 H 0 0 0 0 0 0 -1.5046 6.8858 3.7624 H 0 0 0 0 0 0 -0.5094 5.7049 2.9120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01366864 > 47.1735 > 0.000121108 > 1 > ZINC01366864-942 $$$$ ZINC01371516 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.3205 6.1217 -0.3556 C 0 0 0 0 0 0 0.0371 6.6635 -0.1500 C 0 0 0 0 0 0 -1.0621 5.8114 0.0722 C 0 0 0 0 0 0 -0.8861 4.4129 0.0913 C 0 0 0 0 0 0 0.4029 3.8705 -0.1149 C 0 0 0 0 0 0 1.5043 4.7254 -0.3381 C 0 0 0 0 0 0 0.5640 2.3772 -0.0820 C 0 0 0 0 0 0 1.6734 1.8713 -0.2769 O 0 0 0 0 0 0 -0.5534 1.6548 0.1883 N 0 0 0 0 0 0 -1.8127 2.3029 0.3360 C 0 0 0 0 0 0 -1.9961 3.5883 0.3041 N 0 0 0 0 0 0 -3.0319 1.3933 0.4898 C 0 0 0 0 0 0 -3.6235 0.6074 -0.6630 C 0 0 0 0 0 0 -4.3824 1.7739 -0.0827 C 0 0 0 0 0 0 -0.4311 0.1811 0.2952 C 0 0 0 0 0 0 -0.4058 -0.3086 1.7479 C 0 0 0 0 0 0 -0.8138 0.4199 2.6496 O 0 0 0 0 0 0 0.0530 -1.5585 1.9321 N 0 0 0 0 0 0 0.1981 -2.2930 3.1408 C 0 0 0 0 0 0 0.2706 -1.6922 4.4220 C 0 0 0 0 0 0 0.4329 -2.4884 5.5726 C 0 0 0 0 0 0 0.5326 -3.8864 5.4564 C 0 0 0 0 0 0 0.4746 -4.4898 4.1871 C 0 0 0 0 0 0 0.3126 -3.6964 3.0346 C 0 0 0 0 0 0 0.7519 -4.9601 7.0107 Br 0 0 0 0 0 0 2.1638 6.7758 -0.5249 H 0 0 0 0 0 0 -0.1057 7.7342 -0.1619 H 0 0 0 0 0 0 -2.0442 6.2345 0.2287 H 0 0 0 0 0 0 2.4905 4.3104 -0.4929 H 0 0 0 0 0 0 -3.0614 0.9629 1.4883 H 0 0 0 0 0 0 -3.1846 0.7418 -1.6501 H 0 0 0 0 0 0 -3.9970 -0.3920 -0.4498 H 0 0 0 0 0 0 -5.2599 1.5560 0.5228 H 0 0 0 0 0 0 -4.4486 2.6781 -0.6858 H 0 0 0 0 0 0 -1.2376 -0.3244 -0.2303 H 0 0 0 0 0 0 0.4657 -0.1891 -0.2041 H 0 0 0 0 0 0 0.3024 -2.0547 1.0917 H 0 0 0 0 0 0 0.2134 -0.6215 4.5497 H 0 0 0 0 0 0 0.4846 -2.0251 6.5468 H 0 0 0 0 0 0 0.5557 -5.5633 4.1014 H 0 0 0 0 0 0 0.2709 -4.1812 2.0703 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01371516 > -13.361 > 9.52085e-05 > 1 > ZINC01371516-943 $$$$ ZINC01384543 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.9872 -4.2746 1.0254 C 0 0 0 0 0 0 -3.0229 -3.1722 0.6396 C 0 0 0 0 0 0 -1.7857 -3.4888 0.0445 C 0 0 0 0 0 0 -0.8871 -2.4637 -0.3115 C 0 0 0 0 0 0 -1.2128 -1.1075 -0.0759 C 0 0 0 0 0 0 -2.4557 -0.8007 0.5232 C 0 0 0 0 0 0 -3.3550 -1.8244 0.8798 C 0 0 0 0 0 0 -0.2933 -0.0241 -0.4384 C 0 0 0 0 0 0 -0.5449 1.2836 -0.2983 N 0 0 0 0 0 0 0.5095 2.0962 -0.7220 C 0 0 0 0 0 0 1.5814 1.3860 -1.1986 C 0 0 0 0 0 0 1.3047 -0.3325 -1.1254 S 0 0 0 0 0 0 0.3791 3.5860 -0.6339 C 0 0 0 0 0 0 -0.5047 4.1514 -1.7593 C 0 0 0 0 0 0 -0.6598 5.6015 -1.6660 N 0 0 0 0 0 0 0.2779 6.4844 -2.0354 C 0 0 0 0 0 0 1.3611 6.1439 -2.5050 O 0 0 0 0 0 0 -0.0830 7.9348 -1.9214 C 0 0 0 0 0 0 0.4202 8.8663 -2.8509 C 0 0 0 0 0 0 0.0849 10.2254 -2.7056 C 0 0 0 0 0 0 -0.7302 10.6050 -1.6263 C 0 0 0 0 0 0 -1.2026 9.7282 -0.7198 N 0 0 0 0 0 0 -0.8721 8.4286 -0.8622 C 0 0 0 0 0 0 -3.7926 -4.6038 2.0463 H 0 0 0 0 0 0 -5.0192 -3.9276 0.9667 H 0 0 0 0 0 0 -3.8836 -5.1332 0.3613 H 0 0 0 0 0 0 -1.5189 -4.5192 -0.1417 H 0 0 0 0 0 0 0.0522 -2.7374 -0.7671 H 0 0 0 0 0 0 -2.7232 0.2287 0.7134 H 0 0 0 0 0 0 -4.2988 -1.5676 1.3388 H 0 0 0 0 0 0 2.5138 1.7673 -1.5883 H 0 0 0 0 0 0 -0.0388 3.8610 0.3350 H 0 0 0 0 0 0 1.3681 4.0444 -0.6742 H 0 0 0 0 0 0 -0.0866 3.8854 -2.7323 H 0 0 0 0 0 0 -1.4939 3.6945 -1.7141 H 0 0 0 0 0 0 -1.5506 5.9472 -1.3454 H 0 0 0 0 0 0 1.0510 8.5451 -3.6679 H 0 0 0 0 0 0 0.4491 10.9636 -3.4047 H 0 0 0 0 0 0 -1.0068 11.6394 -1.4849 H 0 0 0 0 0 0 -1.2613 7.7646 -0.1040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 M END > ZINC01384543 > -24.2422 > 7.8604e-05 > 1 > ZINC01384543-944 $$$$ ZINC01385336 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.0513 1.4834 -0.1702 C 0 0 0 0 0 0 -0.5923 0.0798 0.0351 C 0 0 0 0 0 0 -0.4843 -0.7348 1.1257 C 0 0 0 0 0 0 0.0049 -1.9795 0.6246 C 0 0 0 0 0 0 0.1803 -1.8902 -0.6906 N 0 0 0 0 0 0 -0.1921 -0.5948 -1.0701 O 0 0 0 0 0 0 0.3430 -3.2385 1.3095 C 0 0 0 0 0 0 0.8579 -3.2401 2.6257 C 0 0 0 0 0 0 1.1775 -4.4506 3.2720 C 0 0 0 0 0 0 0.9905 -5.6761 2.6057 C 0 0 0 0 0 0 0.4834 -5.6888 1.2929 C 0 0 0 0 0 0 0.1624 -4.4766 0.6504 C 0 0 0 0 0 0 -0.8204 -0.3925 2.4968 C 0 0 0 0 0 0 -0.4569 0.7462 3.1063 N 0 0 0 0 0 0 0.0988 1.5124 2.7631 H 0 0 0 0 0 0 -0.9783 0.6365 4.3348 C 0 0 0 0 0 0 -1.6444 -0.5034 4.5093 N 0 0 0 0 0 0 -1.5444 -1.1741 3.3043 N 0 0 0 0 0 0 -0.8107 1.6971 5.3763 C 0 0 0 0 0 0 -0.0423 2.7520 4.7996 O 0 0 0 0 0 0 0.2442 3.8476 5.5830 C 0 0 0 0 0 0 -0.1841 4.0042 6.9260 C 0 0 0 0 0 0 0.1579 5.1629 7.6511 C 0 0 0 0 0 0 0.9277 6.1743 7.0480 C 0 0 0 0 0 0 1.3567 6.0269 5.7167 C 0 0 0 0 0 0 1.0152 4.8691 4.9912 C 0 0 0 0 0 0 1.3440 7.5906 7.9385 Cl 0 0 0 0 0 0 -0.2287 2.1834 -0.0276 H 0 0 0 0 0 0 -1.4382 1.6186 -1.1805 H 0 0 0 0 0 0 -1.8473 1.7388 0.5292 H 0 0 0 0 0 0 1.0078 -2.3099 3.1522 H 0 0 0 0 0 0 1.5624 -4.4370 4.2814 H 0 0 0 0 0 0 1.2335 -6.6049 3.1016 H 0 0 0 0 0 0 0.3378 -6.6273 0.7778 H 0 0 0 0 0 0 -0.2281 -4.4953 -0.3571 H 0 0 0 0 0 0 -1.7971 2.0489 5.6820 H 0 0 0 0 0 0 -0.3029 1.2655 6.2401 H 0 0 0 0 0 0 -0.7761 3.2542 7.4280 H 0 0 0 0 0 0 -0.1705 5.2783 8.6737 H 0 0 0 0 0 0 1.9480 6.8030 5.2535 H 0 0 0 0 0 0 1.3498 4.7650 3.9697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC01385336 > 6.35172 > 0.000110117 > 1 > ZINC01385336-945 $$$$ ZINC01386174 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.2248 5.3985 -0.6779 C 0 0 0 0 0 0 2.2919 3.9964 -0.4643 O 0 0 0 0 0 0 1.1149 3.3160 -0.2429 C 0 0 0 0 0 0 1.2074 1.9248 -0.0504 C 0 0 0 0 0 0 0.0552 1.1497 0.1810 C 0 0 0 0 0 0 -1.2215 1.7489 0.2321 C 0 0 0 0 0 0 -1.3138 3.1438 0.0338 C 0 0 0 0 0 0 -0.1637 3.9225 -0.2002 C 0 0 0 0 0 0 -2.4232 0.9290 0.4711 C 0 0 0 0 0 0 -2.6741 -0.3612 -0.0649 C 0 0 0 0 0 0 -3.8456 -0.8290 0.3269 N 0 0 0 0 0 0 -4.3830 0.1307 1.1267 N 0 0 0 0 0 0 -3.5207 1.2213 1.2314 C 0 0 0 0 0 0 -3.8050 2.3522 1.9912 N 0 0 0 0 0 0 -5.6556 -0.0942 1.7170 C 0 0 0 0 0 0 -6.6037 -0.8487 1.1473 N 0 0 0 0 0 0 -7.7821 -0.9617 1.8944 C 0 0 0 0 0 0 -7.7039 -0.2581 3.0734 C 0 0 0 0 0 0 -6.1710 0.5449 3.2753 S 0 0 0 0 0 0 -8.9060 -1.7618 1.3814 C 0 0 0 0 0 0 -10.1637 -1.7302 2.0235 C 0 0 0 0 0 0 -11.2422 -2.4974 1.5395 C 0 0 0 0 0 0 -11.0828 -3.3183 0.3965 C 0 0 0 0 0 0 -9.8288 -3.3500 -0.2423 C 0 0 0 0 0 0 -8.7519 -2.5826 0.2419 C 0 0 0 0 0 0 -12.0797 -4.0999 -0.1446 O 0 0 0 0 0 0 -13.3549 -4.0869 0.4795 C 0 0 0 0 0 0 1.8108 5.9144 0.1895 H 0 0 0 0 0 0 3.2303 5.7857 -0.8422 H 0 0 0 0 0 0 1.6307 5.6393 -1.5605 H 0 0 0 0 0 0 2.1760 1.4478 -0.0814 H 0 0 0 0 0 0 0.1614 0.0848 0.3287 H 0 0 0 0 0 0 -2.2801 3.6263 0.0453 H 0 0 0 0 0 0 -0.2910 4.9834 -0.3487 H 0 0 0 0 0 0 -2.0582 -0.9585 -0.7213 H 0 0 0 0 0 0 -3.1178 3.0834 2.1030 H 0 0 0 0 0 0 -4.6448 2.4806 2.5351 H 0 0 0 0 0 0 -8.4525 -0.1712 3.8441 H 0 0 0 0 0 0 -10.3169 -1.1114 2.8937 H 0 0 0 0 0 0 -12.1832 -2.4377 2.0637 H 0 0 0 0 0 0 -9.6909 -3.9714 -1.1150 H 0 0 0 0 0 0 -7.8010 -2.6304 -0.2696 H 0 0 0 0 0 0 -13.2986 -4.4442 1.5085 H 0 0 0 0 0 0 -13.7952 -3.0891 0.4656 H 0 0 0 0 0 0 -14.0274 -4.7511 -0.0633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01386174 > 32.8207 > 7.797e-05 > 1 > ZINC01386174-946 $$$$ ZINC01386180 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 2.2398 5.3630 -0.6268 C 0 0 0 0 0 0 2.3082 3.9803 -0.3111 O 0 0 0 0 0 0 1.1266 3.2969 -0.1268 C 0 0 0 0 0 0 1.2218 1.9242 0.1692 C 0 0 0 0 0 0 0.0654 1.1473 0.3718 C 0 0 0 0 0 0 -1.2189 1.7266 0.2895 C 0 0 0 0 0 0 -1.3135 3.1026 -0.0125 C 0 0 0 0 0 0 -0.1590 3.8829 -0.2181 C 0 0 0 0 0 0 -2.4246 0.9049 0.4995 C 0 0 0 0 0 0 -2.6209 -0.4237 0.0390 C 0 0 0 0 0 0 -3.8120 -0.8836 0.3789 N 0 0 0 0 0 0 -4.4157 0.1209 1.0675 N 0 0 0 0 0 0 -3.5778 1.2307 1.1566 C 0 0 0 0 0 0 -3.9336 2.4057 1.8123 N 0 0 0 0 0 0 -5.7221 -0.0822 1.5830 C 0 0 0 0 0 0 -6.6479 -0.8249 0.9558 N 0 0 0 0 0 0 -7.8486 -0.8857 1.6668 C 0 0 0 0 0 0 -7.8320 -0.2012 2.8404 C 0 0 0 0 0 0 -6.3020 0.5750 3.1227 S 0 0 0 0 0 0 -9.0003 -0.1957 3.7721 C 0 0 0 0 0 0 -10.2191 -0.4094 3.0309 O 0 0 0 0 0 0 -10.2179 -1.3130 1.9791 C 0 0 0 0 0 0 -9.0432 -1.5814 1.2360 C 0 0 0 0 0 0 -9.0677 -2.4731 0.1452 C 0 0 0 0 0 0 -10.2773 -3.0997 -0.2141 C 0 0 0 0 0 0 -11.4545 -2.8277 0.5121 C 0 0 0 0 0 0 -11.4255 -1.9325 1.6010 C 0 0 0 0 0 0 3.2498 5.7550 -0.7458 H 0 0 0 0 0 0 1.7082 5.5319 -1.5643 H 0 0 0 0 0 0 1.7579 5.9305 0.1704 H 0 0 0 0 0 0 2.1959 1.4630 0.2409 H 0 0 0 0 0 0 0.1736 0.0972 0.6011 H 0 0 0 0 0 0 -2.2838 3.5682 -0.1041 H 0 0 0 0 0 0 -0.2881 4.9286 -0.4497 H 0 0 0 0 0 0 -1.9520 -1.0545 -0.5282 H 0 0 0 0 0 0 -3.2689 3.1589 1.9137 H 0 0 0 0 0 0 -4.8189 2.5666 2.2683 H 0 0 0 0 0 0 -8.8897 -0.9817 4.5197 H 0 0 0 0 0 0 -9.0645 0.7547 4.3019 H 0 0 0 0 0 0 -8.1624 -2.6697 -0.4116 H 0 0 0 0 0 0 -10.3019 -3.7838 -1.0502 H 0 0 0 0 0 0 -12.3831 -3.3027 0.2309 H 0 0 0 0 0 0 -12.3314 -1.7195 2.1492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01386180 > 41.8959 > 0.000128702 > 1 > ZINC01386180-947 $$$$ ZINC01387355 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -7.0056 0.4218 0.7239 C 0 0 0 0 0 0 -5.9139 1.4041 0.3338 C 0 0 0 0 0 0 -6.1765 2.6300 -0.3331 C 0 0 0 0 0 0 -5.0685 3.4475 -0.6521 C 0 0 0 0 0 0 -3.7722 3.0441 -0.2803 C 0 0 0 0 0 0 -2.5866 3.8704 -0.5834 C 0 0 0 0 0 0 -2.6760 4.9572 -1.1594 O 0 0 0 0 0 0 -1.2905 3.3012 -0.1409 C 0 0 0 0 0 0 -0.0838 3.9954 -0.3847 C 0 0 0 0 0 0 1.1455 3.4526 0.0368 C 0 0 0 0 0 0 1.1739 2.2137 0.7040 C 0 0 0 0 0 0 -0.0258 1.5187 0.9493 C 0 0 0 0 0 0 -1.2611 2.0541 0.5310 C 0 0 0 0 0 0 -2.4029 1.3347 0.7966 O 0 0 0 0 0 0 -3.6239 1.8178 0.3919 C 0 0 0 0 0 0 -4.6685 1.0205 0.6925 N 0 0 0 0 0 0 -7.5601 3.0460 -0.7487 C 0 0 0 0 0 0 -8.3618 2.2422 -1.2162 O 0 0 0 0 0 0 -7.8642 4.3318 -0.5433 N 0 0 0 0 0 0 -9.1507 4.9220 -0.8765 C 0 0 0 0 0 0 -9.1093 6.4370 -0.7821 C 0 0 0 0 0 0 -10.0924 7.1287 -0.0429 C 0 0 0 0 0 0 -10.0523 8.5343 0.0475 C 0 0 0 0 0 0 -9.0320 9.2548 -0.6021 C 0 0 0 0 0 0 -8.0518 8.5694 -1.3446 C 0 0 0 0 0 0 -8.0900 7.1640 -1.4360 C 0 0 0 0 0 0 -8.9840 10.9748 -0.4899 Cl 0 0 0 0 0 0 -7.4231 -0.0505 -0.1654 H 0 0 0 0 0 0 -6.6182 -0.3663 1.3705 H 0 0 0 0 0 0 -7.8096 0.9264 1.2592 H 0 0 0 0 0 0 -5.2117 4.3779 -1.1835 H 0 0 0 0 0 0 -0.0987 4.9477 -0.8970 H 0 0 0 0 0 0 2.0661 3.9868 -0.1520 H 0 0 0 0 0 0 2.1158 1.7950 1.0281 H 0 0 0 0 0 0 -0.0015 0.5675 1.4616 H 0 0 0 0 0 0 -7.1877 4.9325 -0.1008 H 0 0 0 0 0 0 -9.4376 4.6432 -1.8925 H 0 0 0 0 0 0 -9.9135 4.5160 -0.2098 H 0 0 0 0 0 0 -10.8810 6.5873 0.4601 H 0 0 0 0 0 0 -10.8043 9.0631 0.6148 H 0 0 0 0 0 0 -7.2728 9.1251 -1.8461 H 0 0 0 0 0 0 -7.3383 6.6487 -2.0168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 16 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01387355 > -20.2899 > 0.000106691 > 1 > ZINC01387355-948 $$$$ ZINC01387980 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 8.8884 5.9647 0.9428 C 0 0 0 0 0 0 9.9586 5.1291 0.2611 C 0 0 0 0 0 0 11.2333 5.6934 0.0427 C 0 0 0 0 0 0 12.2460 4.9449 -0.5840 C 0 0 0 0 0 0 11.9866 3.6269 -0.9993 C 0 0 0 0 0 0 10.7179 3.0562 -0.7861 C 0 0 0 0 0 0 9.6941 3.7980 -0.1479 C 0 0 0 0 0 0 8.3909 3.2776 0.0781 N 0 0 0 0 0 0 7.9596 1.9630 0.0456 C 0 0 0 0 0 0 8.6165 0.9554 -0.2085 O 0 0 0 0 0 0 6.6639 1.9577 0.3446 O 0 0 0 0 0 0 5.9833 0.7172 0.4236 C 0 0 0 0 0 0 4.5110 0.9326 0.5849 C 0 0 0 0 0 0 3.6428 1.6033 -0.2278 C 0 0 0 0 0 0 2.4229 1.4837 0.4149 N 0 0 0 0 0 0 2.5564 0.7670 1.5609 N 0 0 0 0 0 0 3.8031 0.4350 1.6738 N 0 0 0 0 0 0 1.1611 1.9936 0.0126 C 0 0 0 0 0 0 -0.0413 1.4192 0.4894 C 0 0 0 0 0 0 -1.2882 1.9317 0.0795 C 0 0 0 0 0 0 -1.3454 3.0218 -0.8086 C 0 0 0 0 0 0 -0.1551 3.6003 -1.2869 C 0 0 0 0 0 0 1.0930 3.0888 -0.8790 C 0 0 0 0 0 0 -2.8712 3.6487 -1.3095 Cl 0 0 0 0 0 0 8.5382 5.4686 1.8484 H 0 0 0 0 0 0 9.2693 6.9459 1.2266 H 0 0 0 0 0 0 8.0402 6.1150 0.2747 H 0 0 0 0 0 0 11.4435 6.7058 0.3558 H 0 0 0 0 0 0 13.2205 5.3819 -0.7479 H 0 0 0 0 0 0 12.7601 3.0500 -1.4847 H 0 0 0 0 0 0 10.5551 2.0462 -1.1297 H 0 0 0 0 0 0 7.6830 3.9306 0.3689 H 0 0 0 0 0 0 6.3812 0.1437 1.2621 H 0 0 0 0 0 0 6.1742 0.1326 -0.4778 H 0 0 0 0 0 0 3.7960 2.1203 -1.1616 H 0 0 0 0 0 0 -0.0187 0.5782 1.1673 H 0 0 0 0 0 0 -2.2027 1.4881 0.4455 H 0 0 0 0 0 0 -0.2020 4.4394 -1.9656 H 0 0 0 0 0 0 1.9942 3.5539 -1.2477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC01387980 > -15.5465 > 0.000167704 > 1 > ZINC01387980-949 $$$$ ZINC01388831 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.9031 -3.9717 0.0640 C 0 0 0 0 0 0 1.1082 -2.4724 -0.0029 C 0 0 0 0 0 0 -0.0036 -1.6076 -0.0669 C 0 0 0 0 0 0 0.1854 -0.2131 -0.1321 C 0 0 0 0 0 0 1.4909 0.3229 -0.1331 C 0 0 0 0 0 0 2.6008 -0.5417 -0.0752 C 0 0 0 0 0 0 2.4118 -1.9357 -0.0097 C 0 0 0 0 0 0 1.7759 2.0657 -0.2144 S 0 0 0 0 0 0 0.1991 2.9138 0.1451 C 0 0 0 0 0 0 0.2977 4.4345 0.2908 C 0 0 0 0 0 0 -0.7359 5.0624 0.5157 O 0 0 0 0 0 0 1.5283 4.9598 0.1568 N 0 0 0 0 0 0 2.0183 6.2311 0.2181 C 0 0 0 0 0 0 1.2229 7.2654 0.4667 N 0 0 0 0 0 0 1.7841 8.4813 0.5103 C 0 0 0 0 0 0 3.1582 8.6634 0.3081 C 0 0 0 0 0 0 3.9133 7.5096 0.0528 C 0 0 0 0 0 0 3.3272 6.2969 0.0096 N 0 0 0 0 0 0 5.3730 7.5971 -0.1671 C 0 0 0 0 0 0 6.1142 6.5196 -0.7049 C 0 0 0 0 0 0 7.5011 6.6310 -0.9232 C 0 0 0 0 0 0 8.1678 7.8278 -0.6046 C 0 0 0 0 0 0 7.4467 8.9096 -0.0668 C 0 0 0 0 0 0 6.0566 8.7987 0.1504 C 0 0 0 0 0 0 5.2953 9.9697 0.7599 C 0 0 0 0 0 0 3.8156 10.0313 0.3311 C 0 0 0 0 0 0 0.8676 -4.3919 -0.9414 H 0 0 0 0 0 0 1.7160 -4.4526 0.6090 H 0 0 0 0 0 0 -0.0307 -4.2154 0.5716 H 0 0 0 0 0 0 -1.0066 -2.0094 -0.0685 H 0 0 0 0 0 0 -0.6820 0.4252 -0.1861 H 0 0 0 0 0 0 3.6014 -0.1346 -0.0799 H 0 0 0 0 0 0 3.2719 -2.5883 0.0341 H 0 0 0 0 0 0 -0.5136 2.6961 -0.6506 H 0 0 0 0 0 0 -0.2158 2.5132 1.0705 H 0 0 0 0 0 0 2.2413 4.2726 -0.0295 H 0 0 0 0 0 0 1.1284 9.3170 0.7059 H 0 0 0 0 0 0 5.6092 5.5979 -0.9551 H 0 0 0 0 0 0 8.0506 5.7972 -1.3352 H 0 0 0 0 0 0 9.2321 7.9145 -0.7698 H 0 0 0 0 0 0 7.9667 9.8233 0.1825 H 0 0 0 0 0 0 5.3492 9.8495 1.8428 H 0 0 0 0 0 0 5.7925 10.9128 0.5289 H 0 0 0 0 0 0 3.2596 10.7158 0.9729 H 0 0 0 0 0 0 3.7538 10.4294 -0.6826 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 26 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01388831 > -80.407 > 0.000100966 > 1 > ZINC01388831-950 $$$$ ZINC01389438 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 8.1559 3.0196 -0.2188 C 0 0 0 0 0 0 6.8530 3.2602 0.5486 C 0 0 0 0 0 0 6.1762 4.3682 -0.0187 O 0 0 0 0 0 0 4.9945 4.7608 0.5001 C 0 0 0 0 0 0 4.4726 4.2047 1.4680 O 0 0 0 0 0 0 4.4213 5.9450 -0.2176 C 0 0 0 0 0 0 5.2956 6.8283 -0.9010 C 0 0 0 0 0 0 4.8054 7.9723 -1.5584 C 0 0 0 0 0 0 3.4290 8.2534 -1.5443 C 0 0 0 0 0 0 2.5467 7.3841 -0.8786 C 0 0 0 0 0 0 3.0256 6.2306 -0.2212 C 0 0 0 0 0 0 2.0335 5.3610 0.4100 C 0 0 0 0 0 0 1.2830 5.6181 1.5313 C 0 0 0 0 0 0 0.2177 4.3014 1.9406 S 0 0 0 0 0 0 0.8232 3.4420 0.5281 C 0 0 0 0 0 0 1.7386 4.1182 -0.1649 N 0 0 0 0 0 0 0.4594 2.1597 0.0747 N 0 0 0 0 0 0 -0.4411 1.3214 0.6044 C 0 0 0 0 0 0 -1.2002 1.5961 1.5314 O 0 0 0 0 0 0 -0.5500 -0.0039 -0.0969 C 0 0 0 0 0 0 0.5928 -0.6472 -0.6312 C 0 0 0 0 0 0 0.4713 -1.8975 -1.2710 C 0 0 0 0 0 0 -0.7866 -2.5198 -1.3740 C 0 0 0 0 0 0 -1.9245 -1.8953 -0.8315 C 0 0 0 0 0 0 -1.8056 -0.6455 -0.1910 C 0 0 0 0 0 0 -0.8997 -3.7197 -1.9893 F 0 0 0 0 0 0 8.6988 2.1703 0.1960 H 0 0 0 0 0 0 7.9581 2.8093 -1.2701 H 0 0 0 0 0 0 8.8082 3.8915 -0.1666 H 0 0 0 0 0 0 7.0659 3.4550 1.6008 H 0 0 0 0 0 0 6.2181 2.3742 0.5002 H 0 0 0 0 0 0 6.3605 6.6447 -0.9166 H 0 0 0 0 0 0 5.4875 8.6359 -2.0706 H 0 0 0 0 0 0 3.0489 9.1302 -2.0485 H 0 0 0 0 0 0 1.4866 7.5941 -0.8827 H 0 0 0 0 0 0 1.3126 6.4995 2.1521 H 0 0 0 0 0 0 0.9522 1.8357 -0.7388 H 0 0 0 0 0 0 1.5723 -0.1993 -0.5444 H 0 0 0 0 0 0 1.3424 -2.3886 -1.6792 H 0 0 0 0 0 0 -2.8871 -2.3797 -0.9045 H 0 0 0 0 0 0 -2.6833 -0.1755 0.2314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01389438 > -8.6906 > 7.59472e-05 > 1 > ZINC01389438-951 $$$$ ZINC01389448 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.4983 0.2502 2.7986 C 0 0 0 0 0 0 5.3633 -0.7623 2.6226 C 0 0 0 0 0 0 4.3209 -0.1673 1.8698 O 0 0 0 0 0 0 3.2149 -0.8858 1.5868 C 0 0 0 0 0 0 3.0511 -2.0436 1.9751 O 0 0 0 0 0 0 2.2210 -0.1075 0.7813 C 0 0 0 0 0 0 2.1933 1.3054 0.8971 C 0 0 0 0 0 0 1.2513 2.0738 0.1874 C 0 0 0 0 0 0 0.3198 1.4405 -0.6525 C 0 0 0 0 0 0 0.3395 0.0406 -0.7860 C 0 0 0 0 0 0 1.2835 -0.7397 -0.0845 C 0 0 0 0 0 0 1.2638 -2.1838 -0.3157 C 0 0 0 0 0 0 0.3074 -3.0858 0.0819 C 0 0 0 0 0 0 0.6792 -4.7156 -0.4102 S 0 0 0 0 0 0 2.1393 -4.0962 -1.1758 C 0 0 0 0 0 0 2.2939 -2.7779 -1.0556 N 0 0 0 0 0 0 3.1214 -4.8195 -1.8808 N 0 0 0 0 0 0 3.1516 -6.1325 -2.1537 C 0 0 0 0 0 0 2.3012 -6.9371 -1.7780 O 0 0 0 0 0 0 4.3223 -6.6212 -2.9175 C 0 0 0 0 0 0 4.7652 -7.9039 -3.1159 C 0 0 0 0 0 0 5.9329 -7.9784 -3.9328 C 0 0 0 0 0 0 6.3650 -6.7484 -4.3568 C 0 0 0 0 0 0 5.3389 -5.4700 -3.7625 S 0 0 0 0 0 0 6.8968 0.5631 1.8333 H 0 0 0 0 0 0 6.1515 1.1400 3.3245 H 0 0 0 0 0 0 7.3167 -0.1816 3.3747 H 0 0 0 0 0 0 4.9844 -1.0770 3.5961 H 0 0 0 0 0 0 5.7290 -1.6527 2.1088 H 0 0 0 0 0 0 2.8896 1.8160 1.5471 H 0 0 0 0 0 0 1.2421 3.1494 0.2912 H 0 0 0 0 0 0 -0.4043 2.0269 -1.1997 H 0 0 0 0 0 0 -0.3666 -0.4430 -1.4458 H 0 0 0 0 0 0 -0.5844 -2.8869 0.6544 H 0 0 0 0 0 0 3.8886 -4.2698 -2.2278 H 0 0 0 0 0 0 4.2853 -8.7787 -2.7003 H 0 0 0 0 0 0 6.4038 -8.9201 -4.1779 H 0 0 0 0 0 0 7.2147 -6.5146 -4.9831 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 M END > ZINC01389448 > -4.2593 > 9.90277e-05 > 1 > ZINC01389448-952 $$$$ ZINC01390938 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.9320 -6.2575 0.0819 C 0 0 0 0 0 0 -1.7306 -4.7738 -0.1473 C 0 0 0 0 0 0 -2.6971 -4.0285 -0.8512 C 0 0 0 0 0 0 -2.5098 -2.6491 -1.0603 C 0 0 0 0 0 0 -1.3594 -2.0004 -0.5687 C 0 0 0 0 0 0 -0.3871 -2.7464 0.1415 C 0 0 0 0 0 0 -0.5783 -4.1309 0.3489 C 0 0 0 0 0 0 0.8256 -2.0705 0.6623 C 0 0 0 0 0 0 1.7171 -2.6707 1.2672 O 0 0 0 0 0 0 0.8992 -0.6192 0.3985 C 0 0 0 0 0 0 1.9797 0.1609 0.8521 C 0 0 0 0 0 0 2.0137 1.5447 0.5662 C 0 0 0 0 0 0 0.9172 2.0925 -0.1503 C 0 0 0 0 0 0 -0.1167 1.3402 -0.5878 N 0 0 0 0 0 0 -0.1288 0.0195 -0.3180 C 0 0 0 0 0 0 -1.2256 -0.6515 -0.8022 O 0 0 0 0 0 0 0.8147 3.5650 -0.5118 C 0 0 0 0 0 0 3.1544 2.3869 1.0663 C 0 0 0 0 0 0 2.9442 3.4811 1.5830 O 0 0 0 0 0 0 4.3752 1.8665 0.8461 N 0 0 0 0 0 0 5.6485 2.3835 1.2097 C 0 0 0 0 0 0 6.7740 1.8723 0.5272 C 0 0 0 0 0 0 8.0694 2.3237 0.8465 C 0 0 0 0 0 0 8.2524 3.2846 1.8577 C 0 0 0 0 0 0 7.1390 3.7909 2.5524 C 0 0 0 0 0 0 5.8423 3.3415 2.2354 C 0 0 0 0 0 0 9.8391 3.8352 2.2479 Cl 0 0 0 0 0 0 -2.4684 -6.4244 1.0163 H 0 0 0 0 0 0 -2.5085 -6.7030 -0.7295 H 0 0 0 0 0 0 -0.9750 -6.7772 0.1377 H 0 0 0 0 0 0 -3.5862 -4.5093 -1.2333 H 0 0 0 0 0 0 -3.2535 -2.0815 -1.6011 H 0 0 0 0 0 0 0.1633 -4.7001 0.8929 H 0 0 0 0 0 0 2.7762 -0.2992 1.4203 H 0 0 0 0 0 0 0.6337 4.1610 0.3829 H 0 0 0 0 0 0 1.7330 3.9158 -0.9823 H 0 0 0 0 0 0 -0.0061 3.7472 -1.2064 H 0 0 0 0 0 0 4.3889 1.0210 0.3003 H 0 0 0 0 0 0 6.6570 1.1344 -0.2530 H 0 0 0 0 0 0 8.9261 1.9338 0.3167 H 0 0 0 0 0 0 7.2796 4.5243 3.3327 H 0 0 0 0 0 0 5.0130 3.7429 2.7989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01390938 > -10.3522 > 6.57391e-05 > 1 > ZINC01390938-953 $$$$ ZINC01390941 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.1692 -5.4688 0.2313 C 0 0 0 0 0 0 -2.0137 -4.5035 0.3972 C 0 0 0 0 0 0 -0.8264 -4.9222 1.0297 C 0 0 0 0 0 0 0.2475 -4.0246 1.1802 C 0 0 0 0 0 0 0.1484 -2.7032 0.7006 C 0 0 0 0 0 0 -1.0430 -2.2799 0.0620 C 0 0 0 0 0 0 -2.1189 -3.1836 -0.0869 C 0 0 0 0 0 0 -1.1544 -0.8911 -0.4459 C 0 0 0 0 0 0 -2.1703 -0.4611 -0.9974 O 0 0 0 0 0 0 0.0410 -0.0489 -0.2402 C 0 0 0 0 0 0 0.0885 1.2868 -0.6817 C 0 0 0 0 0 0 1.2495 2.0603 -0.4547 C 0 0 0 0 0 0 2.3414 1.4252 0.1941 C 0 0 0 0 0 0 2.2921 0.1434 0.6200 N 0 0 0 0 0 0 1.1725 -0.5765 0.4071 C 0 0 0 0 0 0 1.2269 -1.8674 0.8746 O 0 0 0 0 0 0 3.6547 2.1303 0.4892 C 0 0 0 0 0 0 1.3127 3.4802 -0.9446 C 0 0 0 0 0 0 2.3194 3.9326 -1.4823 O 0 0 0 0 0 0 0.2191 4.2175 -0.7246 N 0 0 0 0 0 0 0.0889 5.6102 -1.1218 C 0 0 0 0 0 0 -1.3433 6.0963 -0.9867 C 0 0 0 0 0 0 -2.4036 5.3562 -1.5553 C 0 0 0 0 0 0 -3.7320 5.8075 -1.4263 C 0 0 0 0 0 0 -4.0071 7.0004 -0.7312 C 0 0 0 0 0 0 -2.9529 7.7435 -0.1668 C 0 0 0 0 0 0 -1.6236 7.2939 -0.2950 C 0 0 0 0 0 0 -5.6333 7.5517 -0.5729 Cl 0 0 0 0 0 0 -3.0790 -6.0047 -0.7139 H 0 0 0 0 0 0 -3.1864 -6.1995 1.0404 H 0 0 0 0 0 0 -4.1229 -4.9401 0.2368 H 0 0 0 0 0 0 -0.7324 -5.9324 1.4018 H 0 0 0 0 0 0 1.1560 -4.3499 1.6664 H 0 0 0 0 0 0 -3.0279 -2.8607 -0.5760 H 0 0 0 0 0 0 -0.7607 1.7148 -1.1958 H 0 0 0 0 0 0 4.1994 2.3157 -0.4367 H 0 0 0 0 0 0 3.4806 3.0841 0.9868 H 0 0 0 0 0 0 4.2920 1.5278 1.1373 H 0 0 0 0 0 0 -0.5553 3.8112 -0.2250 H 0 0 0 0 0 0 0.7604 6.2192 -0.5141 H 0 0 0 0 0 0 0.4028 5.7333 -2.1604 H 0 0 0 0 0 0 -2.2029 4.4443 -2.0995 H 0 0 0 0 0 0 -4.5424 5.2418 -1.8625 H 0 0 0 0 0 0 -3.1669 8.6596 0.3641 H 0 0 0 0 0 0 -0.8233 7.8736 0.1424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01390941 > -22.6021 > 8.59394e-05 > 1 > ZINC01390941-954 $$$$ ZINC01393396 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -10.7727 2.9764 -2.8124 C 0 0 0 0 0 0 -9.8253 1.9877 -2.4371 O 0 0 0 0 0 0 -8.5659 2.4021 -2.0634 C 0 0 0 0 0 0 -7.6423 1.3995 -1.7116 C 0 0 0 0 0 0 -6.3315 1.7274 -1.3163 C 0 0 0 0 0 0 -5.9174 3.0789 -1.2726 C 0 0 0 0 0 0 -6.8429 4.0866 -1.6136 C 0 0 0 0 0 0 -8.1535 3.7558 -2.0090 C 0 0 0 0 0 0 -4.6210 3.4963 -0.8665 N 0 0 0 0 0 0 -3.4736 2.7922 -0.7690 C 0 0 0 0 0 0 -3.3737 1.6151 -1.1082 O 0 0 0 0 0 0 -2.3033 3.6003 -0.2797 C 0 0 0 0 0 0 -1.0589 2.9483 0.2359 C 0 0 0 0 0 0 -0.9088 1.5566 0.4809 C 0 0 0 0 0 0 0.3016 1.0300 0.9698 C 0 0 0 0 0 0 1.3845 1.8825 1.2385 C 0 0 0 0 0 0 1.2477 3.2657 1.0315 C 0 0 0 0 0 0 0.0338 3.8035 0.5441 C 0 0 0 0 0 0 -0.1048 5.2941 0.3726 C 0 0 0 0 0 0 0.8679 6.0279 0.5550 O 0 0 0 0 0 0 -1.3462 5.7414 0.0155 N 0 0 0 0 0 0 -2.3860 4.8946 -0.3349 N 0 0 0 0 0 0 -1.5937 7.1423 -0.0934 C 0 0 0 0 0 0 -1.3159 8.0260 0.9774 C 0 0 0 0 0 0 -1.6055 9.3997 0.8609 C 0 0 0 0 0 0 -2.1856 9.9010 -0.3192 C 0 0 0 0 0 0 -2.4792 9.0278 -1.3832 C 0 0 0 0 0 0 -2.1901 7.6538 -1.2694 C 0 0 0 0 0 0 -2.5430 11.5818 -0.4594 Cl 0 0 0 0 0 0 -11.7090 2.4909 -3.0872 H 0 0 0 0 0 0 -10.9849 3.6583 -1.9878 H 0 0 0 0 0 0 -10.4317 3.5477 -3.6768 H 0 0 0 0 0 0 -7.9443 0.3631 -1.7438 H 0 0 0 0 0 0 -5.6649 0.9230 -1.0453 H 0 0 0 0 0 0 -6.5552 5.1270 -1.5811 H 0 0 0 0 0 0 -8.8245 4.5605 -2.2656 H 0 0 0 0 0 0 -4.5195 4.4770 -0.6489 H 0 0 0 0 0 0 -1.7089 0.8540 0.3103 H 0 0 0 0 0 0 0.3961 -0.0332 1.1400 H 0 0 0 0 0 0 2.3147 1.4787 1.6131 H 0 0 0 0 0 0 2.0800 3.9190 1.2567 H 0 0 0 0 0 0 -0.8732 7.6569 1.8915 H 0 0 0 0 0 0 -1.3828 10.0707 1.6775 H 0 0 0 0 0 0 -2.9265 9.4148 -2.2870 H 0 0 0 0 0 0 -2.4205 6.9950 -2.0941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01393396 > 66.8103 > 6.21015e-05 > 1 > ZINC01393396-955 $$$$ ZINC01398195 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -4.0471 5.4752 0.0488 C 0 0 0 0 0 0 -4.1470 4.0327 0.0136 N 0 0 0 0 0 0 -3.1511 3.0799 -0.0633 C 0 0 0 0 0 0 -3.6893 1.8407 -0.0692 C 0 0 0 0 0 0 -2.6964 0.8196 -0.1367 C 0 0 0 0 0 0 -1.4195 1.3435 -0.1770 C 0 0 0 0 0 0 -1.4230 3.1121 -0.1508 S 0 0 0 0 0 0 -0.1253 0.6382 -0.2782 C 0 0 0 0 0 0 -0.1083 -0.5233 -0.6779 O 0 0 0 0 0 0 0.9569 1.3097 0.1554 N 0 0 0 0 0 0 2.3213 0.9109 0.1709 C 0 0 0 0 0 0 3.2003 1.6428 0.9959 C 0 0 0 0 0 0 4.5704 1.3212 1.0516 C 0 0 0 0 0 0 5.0901 0.2598 0.2714 C 0 0 0 0 0 0 4.2119 -0.4610 -0.5598 C 0 0 0 0 0 0 2.8419 -0.1423 -0.6170 C 0 0 0 0 0 0 6.4133 -0.1228 0.2627 O 0 0 0 0 0 0 7.3187 0.5738 1.1058 C 0 0 0 0 0 0 -5.0895 2.1397 0.0023 C 0 0 0 0 0 0 -5.3672 3.4401 0.0634 N 0 0 0 0 0 0 -6.1444 1.1162 0.0222 C 0 0 0 0 0 0 -5.9621 -0.1359 -0.6084 C 0 0 0 0 0 0 -6.9780 -1.1116 -0.5731 C 0 0 0 0 0 0 -8.1890 -0.8445 0.0927 C 0 0 0 0 0 0 -8.3841 0.4006 0.7194 C 0 0 0 0 0 0 -7.3669 1.3746 0.6824 C 0 0 0 0 0 0 -4.6846 5.9068 -0.7233 H 0 0 0 0 0 0 -4.3701 5.8404 1.0238 H 0 0 0 0 0 0 -3.0174 5.7863 -0.1266 H 0 0 0 0 0 0 -2.9270 -0.2356 -0.1515 H 0 0 0 0 0 0 0.7626 2.2144 0.5511 H 0 0 0 0 0 0 2.8320 2.4569 1.6025 H 0 0 0 0 0 0 5.2029 1.9052 1.7016 H 0 0 0 0 0 0 4.5953 -1.2699 -1.1642 H 0 0 0 0 0 0 2.2128 -0.7178 -1.2794 H 0 0 0 0 0 0 8.3156 0.1480 0.9923 H 0 0 0 0 0 0 7.3792 1.6298 0.8393 H 0 0 0 0 0 0 7.0382 0.4804 2.1558 H 0 0 0 0 0 0 -5.0468 -0.3528 -1.1377 H 0 0 0 0 0 0 -6.8291 -2.0641 -1.0609 H 0 0 0 0 0 0 -8.9690 -1.5918 0.1190 H 0 0 0 0 0 0 -9.3138 0.6111 1.2279 H 0 0 0 0 0 0 -7.5237 2.3291 1.1647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01398195 > 18.6865 > 8.61973e-05 > 1 > ZINC01398195-956 $$$$ ZINC01398862 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -7.3795 -0.0032 -1.1179 C 0 0 0 0 0 0 -6.5577 1.1060 -1.7366 C 0 0 0 0 0 0 -7.1518 2.0688 -2.5697 C 0 0 0 0 0 0 -6.3352 3.0668 -3.1254 C 0 0 0 0 0 0 -4.9636 3.0665 -2.8213 C 0 0 0 0 0 0 -4.4529 2.0661 -1.9647 C 0 0 0 0 0 0 -5.2439 1.1012 -1.4470 N 0 0 0 0 0 0 -3.0741 2.0124 -1.6461 N 0 0 0 0 0 0 -2.2604 0.9361 -1.3302 C 0 0 0 0 0 0 -1.0108 1.4639 -1.0915 C 0 0 0 0 0 0 -1.0495 2.8618 -1.2374 N 0 0 0 0 0 0 -2.3158 3.1152 -1.5603 C 0 0 0 0 0 0 0.2074 0.6890 -0.7192 C 0 0 0 0 0 0 0.2127 -0.5321 -0.5656 O 0 0 0 0 0 0 1.2740 1.4819 -0.5752 N 0 0 0 0 0 0 2.5198 1.0864 -0.2043 N 0 0 0 0 0 0 3.4478 1.9655 -0.0331 C 0 0 0 0 0 0 3.2897 3.4335 -0.0874 C 0 0 0 0 0 0 4.2597 4.1978 -0.7717 C 0 0 0 0 0 0 4.1459 5.6010 -0.8400 C 0 0 0 0 0 0 3.0660 6.2524 -0.2154 C 0 0 0 0 0 0 2.1035 5.5012 0.4840 C 0 0 0 0 0 0 2.2174 4.0987 0.5538 C 0 0 0 0 0 0 2.9121 8.1453 -0.3103 Br 0 0 0 0 0 0 -7.4075 -0.8645 -1.7851 H 0 0 0 0 0 0 -6.9497 -0.3201 -0.1670 H 0 0 0 0 0 0 -8.4018 0.3266 -0.9337 H 0 0 0 0 0 0 -8.2099 2.0408 -2.7869 H 0 0 0 0 0 0 -6.7535 3.8178 -3.7795 H 0 0 0 0 0 0 -4.3229 3.8155 -3.2604 H 0 0 0 0 0 0 -2.6255 -0.0806 -1.3008 H 0 0 0 0 0 0 -2.6844 4.1177 -1.7225 H 0 0 0 0 0 0 1.1187 2.4668 -0.7469 H 0 0 0 0 0 0 4.4546 1.5932 0.1598 H 0 0 0 0 0 0 5.0927 3.7103 -1.2584 H 0 0 0 0 0 0 4.8858 6.1809 -1.3721 H 0 0 0 0 0 0 1.2798 6.0033 0.9703 H 0 0 0 0 0 0 1.4793 3.5395 1.1120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC01398862 > -1.45888 > 0.000132912 > 1 > ZINC01398862-957 $$$$ ZINC01398862 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -7.1619 0.2479 -0.4180 C 0 0 0 0 0 0 -6.5093 1.1656 -1.4294 C 0 0 0 0 0 0 -7.2781 1.8489 -2.3849 C 0 0 0 0 0 0 -6.6266 2.6807 -3.3085 C 0 0 0 0 0 0 -5.2270 2.8029 -3.2373 C 0 0 0 0 0 0 -4.5355 2.0810 -2.2416 C 0 0 0 0 0 0 -5.1675 1.2780 -1.3621 N 0 0 0 0 0 0 -3.1249 2.1724 -2.1369 N 0 0 0 0 0 0 -2.3315 1.2158 -1.5470 C 0 0 0 0 0 0 -1.0492 1.6779 -1.6300 C 0 0 0 0 0 0 -2.3466 3.1846 -2.5706 C 0 0 0 0 0 0 0.1622 0.9385 -1.1460 C 0 0 0 0 0 0 0.0957 -0.2766 -0.9961 O 0 0 0 0 0 0 1.2414 1.6803 -0.8463 N 0 0 0 0 0 0 2.4349 1.1452 -0.4806 N 0 0 0 0 0 0 3.4080 1.9105 -0.1173 C 0 0 0 0 0 0 3.3256 3.3707 0.0636 C 0 0 0 0 0 0 4.2603 4.2044 -0.5869 C 0 0 0 0 0 0 4.1916 5.6039 -0.4336 C 0 0 0 0 0 0 3.1962 6.1764 0.3803 C 0 0 0 0 0 0 2.2741 5.3498 1.0495 C 0 0 0 0 0 0 2.3393 3.9508 0.8947 C 0 0 0 0 0 0 3.0877 8.0639 0.5698 Br 0 0 0 0 0 0 -7.3312 -0.7356 -0.8566 H 0 0 0 0 0 0 -6.5361 0.1255 0.4666 H 0 0 0 0 0 0 -8.1231 0.6498 -0.0964 H 0 0 0 0 0 0 -8.3535 1.7334 -2.4165 H 0 0 0 0 0 0 -7.1916 3.2123 -4.0610 H 0 0 0 0 0 0 -4.7267 3.4272 -3.9606 H 0 0 0 0 0 0 -2.7327 0.3006 -1.1238 H 0 0 0 0 0 0 -2.6986 4.0722 -3.0705 H 0 0 0 0 0 0 1.2203 2.6863 -0.8608 H 0 0 0 0 0 0 4.3783 1.4453 0.0647 H 0 0 0 0 0 0 5.0341 3.7774 -1.2105 H 0 0 0 0 0 0 4.9054 6.2420 -0.9355 H 0 0 0 0 0 0 1.5282 5.7951 1.6925 H 0 0 0 0 0 0 1.6458 3.3235 1.4380 H 0 0 0 0 0 0 -1.0704 2.8843 -2.2734 N 0 3 0 0 0 0 -0.2579 3.4319 -2.5339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 12 1 0 0 0 10 38 1 0 0 0 11 31 1 0 0 0 11 38 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC01398862 > 5.61732 > 0.000115078 > 1 > ZINC01398862-958 $$$$ ZINC01398863 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 8.7445 2.9014 0.6262 C 0 0 0 0 0 0 7.9931 1.6532 0.2191 C 0 0 0 0 0 0 8.6785 0.4845 -0.1530 C 0 0 0 0 0 0 7.9265 -0.6385 -0.5336 C 0 0 0 0 0 0 6.5243 -0.5509 -0.5201 C 0 0 0 0 0 0 5.9183 0.6611 -0.1209 C 0 0 0 0 0 0 6.6506 1.7409 0.2290 N 0 0 0 0 0 0 4.5094 0.8041 -0.1114 N 0 0 0 0 0 0 3.7131 1.9226 -0.2984 C 0 0 0 0 0 0 2.4128 1.4884 -0.1635 C 0 0 0 0 0 0 2.3988 0.1122 0.1225 N 0 0 0 0 0 0 3.6869 -0.2229 0.1476 C 0 0 0 0 0 0 1.1937 2.3376 -0.2901 C 0 0 0 0 0 0 1.2329 3.5383 -0.5595 O 0 0 0 0 0 0 0.0714 1.6416 -0.0764 N 0 0 0 0 0 0 -1.1867 2.1451 -0.1234 N 0 0 0 0 0 0 -2.1516 1.3297 0.1111 C 0 0 0 0 0 0 -3.5598 1.7570 0.0892 C 0 0 0 0 0 0 -3.9256 3.0948 -0.1925 C 0 0 0 0 0 0 -5.2822 3.4758 -0.2068 C 0 0 0 0 0 0 -6.2842 2.5247 0.0599 C 0 0 0 0 0 0 -5.9297 1.1921 0.3410 C 0 0 0 0 0 0 -4.5732 0.8096 0.3557 C 0 0 0 0 0 0 -8.1153 3.0377 0.0408 Br 0 0 0 0 0 0 8.9440 3.5197 -0.2488 H 0 0 0 0 0 0 8.1624 3.4899 1.3363 H 0 0 0 0 0 0 9.6946 2.6476 1.0960 H 0 0 0 0 0 0 9.7585 0.4490 -0.1557 H 0 0 0 0 0 0 8.4177 -1.5516 -0.8368 H 0 0 0 0 0 0 5.9369 -1.4005 -0.8318 H 0 0 0 0 0 0 4.1231 2.9012 -0.5031 H 0 0 0 0 0 0 4.0218 -1.2262 0.3678 H 0 0 0 0 0 0 0.1933 0.6605 0.1363 H 0 0 0 0 0 0 -1.9418 0.2823 0.3359 H 0 0 0 0 0 0 -3.1677 3.8379 -0.3994 H 0 0 0 0 0 0 -5.5551 4.4984 -0.4224 H 0 0 0 0 0 0 -6.7018 0.4649 0.5453 H 0 0 0 0 0 0 -4.3181 -0.2176 0.5733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC01398863 > -6.28346 > 8.86847e-05 > 1 > ZINC01398863-959 $$$$ ZINC01398863 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 8.4171 3.2753 -0.0107 C 0 0 0 0 0 0 7.8488 1.8758 -0.1089 C 0 0 0 0 0 0 8.6815 0.7751 -0.3652 C 0 0 0 0 0 0 8.1061 -0.5016 -0.4551 C 0 0 0 0 0 0 6.7164 -0.6305 -0.2792 C 0 0 0 0 0 0 5.9564 0.5305 -0.0207 C 0 0 0 0 0 0 6.5163 1.7549 0.0545 N 0 0 0 0 0 0 4.5517 0.4470 0.1600 N 0 0 0 0 0 0 3.6935 1.5168 0.0465 C 0 0 0 0 0 0 2.4412 1.0332 0.2969 C 0 0 0 0 0 0 3.8430 -0.6501 0.4962 C 0 0 0 0 0 0 1.1922 1.8635 0.3216 C 0 0 0 0 0 0 1.2923 3.0772 0.4680 O 0 0 0 0 0 0 0.0282 1.2213 0.1203 N 0 0 0 0 0 0 -1.1705 1.8509 0.1648 N 0 0 0 0 0 0 -2.2275 1.1737 -0.1152 C 0 0 0 0 0 0 -3.5704 1.7775 -0.0915 C 0 0 0 0 0 0 -3.7663 3.1403 0.2374 C 0 0 0 0 0 0 -5.0631 3.6915 0.2525 C 0 0 0 0 0 0 -6.1746 2.8878 -0.0603 C 0 0 0 0 0 0 -5.9894 1.5322 -0.3888 C 0 0 0 0 0 0 -4.6931 0.9789 -0.4046 C 0 0 0 0 0 0 -7.9242 3.6308 -0.0393 Br 0 0 0 0 0 0 8.5250 3.7085 -1.0052 H 0 0 0 0 0 0 7.7680 3.9249 0.5775 H 0 0 0 0 0 0 9.3979 3.2609 0.4653 H 0 0 0 0 0 0 9.7476 0.9055 -0.4971 H 0 0 0 0 0 0 8.7213 -1.3665 -0.6590 H 0 0 0 0 0 0 6.2771 -1.6113 -0.3663 H 0 0 0 0 0 0 4.0342 2.5201 -0.1879 H 0 0 0 0 0 0 4.2573 -1.6263 0.6881 H 0 0 0 0 0 0 -0.0103 0.2451 -0.1177 H 0 0 0 0 0 0 -2.1526 0.1186 -0.3828 H 0 0 0 0 0 0 -2.9260 3.7761 0.4799 H 0 0 0 0 0 0 -5.2086 4.7323 0.5037 H 0 0 0 0 0 0 -6.8469 0.9201 -0.6288 H 0 0 0 0 0 0 -4.5741 -0.0640 -0.6604 H 0 0 0 0 0 0 2.5483 -0.2988 0.5853 N 0 3 0 0 0 0 1.7927 -0.9019 0.8900 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 12 1 0 0 0 10 38 1 0 0 0 11 31 1 0 0 0 11 38 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC01398863 > 1.03298 > 0.000123539 > 1 > ZINC01398863-960 $$$$ ZINC01405043 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -6.9291 -0.9640 -0.0334 C 0 0 0 0 0 0 -6.5051 0.3821 -0.1883 O 0 0 0 0 0 0 -5.1540 0.6469 -0.1406 C 0 0 0 0 0 0 -4.7600 1.9892 -0.2985 C 0 0 0 0 0 0 -3.3996 2.3516 -0.2636 C 0 0 0 0 0 0 -2.3976 1.3743 -0.0690 C 0 0 0 0 0 0 -2.7923 0.0277 0.0899 C 0 0 0 0 0 0 -4.1532 -0.3361 0.0548 C 0 0 0 0 0 0 -0.9727 1.7403 -0.0283 C 0 0 0 0 0 0 0.1485 0.9022 0.2391 C 0 0 0 0 0 0 1.2162 1.7524 0.1495 C 0 0 0 0 0 0 0.7526 3.0203 -0.1551 N 0 0 0 0 0 0 -0.5964 2.9942 -0.2572 N 0 0 0 0 0 0 1.4567 4.2335 -0.3625 C 0 0 0 0 0 0 0.9619 5.4323 -0.0398 N 0 0 0 0 0 0 1.8107 6.5064 -0.3343 C 0 0 0 0 0 0 2.9931 6.0781 -0.8920 C 0 0 0 0 0 0 3.0645 4.3465 -1.0700 S 0 0 0 0 0 0 1.3877 7.8840 -0.0360 C 0 0 0 0 0 0 2.3045 8.9554 -0.1408 C 0 0 0 0 0 0 1.9022 10.2765 0.1398 C 0 0 0 0 0 0 0.5759 10.5422 0.5279 C 0 0 0 0 0 0 -0.3467 9.4851 0.6350 C 0 0 0 0 0 0 0.0576 8.1651 0.3545 C 0 0 0 0 0 0 2.5295 1.4603 0.3570 N 0 0 0 0 0 0 3.1150 0.2593 0.4878 C 0 0 0 0 0 0 2.5465 -0.8275 0.4237 O 0 0 0 0 0 0 -8.0164 -1.0078 -0.0952 H 0 0 0 0 0 0 -6.5282 -1.6014 -0.8226 H 0 0 0 0 0 0 -6.6379 -1.3641 0.9388 H 0 0 0 0 0 0 -5.5114 2.7505 -0.4482 H 0 0 0 0 0 0 -3.1271 3.3900 -0.3867 H 0 0 0 0 0 0 -2.0507 -0.7425 0.2385 H 0 0 0 0 0 0 -4.4022 -1.3783 0.1804 H 0 0 0 0 0 0 0.1560 -0.1527 0.4676 H 0 0 0 0 0 0 3.8237 6.6811 -1.2230 H 0 0 0 0 0 0 3.3272 8.7750 -0.4329 H 0 0 0 0 0 0 2.6119 11.0870 0.0577 H 0 0 0 0 0 0 0.2658 11.5547 0.7431 H 0 0 0 0 0 0 -1.3665 9.6837 0.9318 H 0 0 0 0 0 0 -0.6645 7.3652 0.4391 H 0 0 0 0 0 0 3.1544 2.2482 0.4082 H 0 0 0 0 0 0 4.1965 0.3797 0.6551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 M END > ZINC01405043 > 16.2171 > 8.66717e-05 > 1 > ZINC01405043-961 $$$$ ZINC01405049 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -6.9311 -0.9388 -0.0318 C 0 0 0 0 0 0 -6.5015 0.4064 -0.1787 O 0 0 0 0 0 0 -5.1491 0.6649 -0.1326 C 0 0 0 0 0 0 -4.7497 2.0066 -0.2822 C 0 0 0 0 0 0 -3.3876 2.3627 -0.2482 C 0 0 0 0 0 0 -2.3894 1.3798 -0.0631 C 0 0 0 0 0 0 -2.7896 0.0338 0.0874 C 0 0 0 0 0 0 -4.1522 -0.3237 0.0533 C 0 0 0 0 0 0 -0.9628 1.7392 -0.0236 C 0 0 0 0 0 0 0.1558 0.8937 0.2303 C 0 0 0 0 0 0 1.2270 1.7401 0.1461 C 0 0 0 0 0 0 0.7678 3.0137 -0.1427 N 0 0 0 0 0 0 -0.5818 2.9939 -0.2397 N 0 0 0 0 0 0 1.4744 4.2277 -0.3393 C 0 0 0 0 0 0 0.9688 5.4269 -0.0337 N 0 0 0 0 0 0 1.8191 6.5025 -0.3150 C 0 0 0 0 0 0 3.0153 6.0768 -0.8441 C 0 0 0 0 0 0 3.0970 4.3445 -1.0119 S 0 0 0 0 0 0 1.3812 7.8792 -0.0329 C 0 0 0 0 0 0 2.2906 8.9575 -0.1350 C 0 0 0 0 0 0 1.8727 10.2770 0.1311 C 0 0 0 0 0 0 0.5404 10.5343 0.5013 C 0 0 0 0 0 0 -0.3744 9.4715 0.6054 C 0 0 0 0 0 0 0.0436 8.1523 0.3396 C 0 0 0 0 0 0 0.1412 11.8018 0.7564 F 0 0 0 0 0 0 2.5397 1.4388 0.3448 N 0 0 0 0 0 0 3.1192 0.2334 0.4621 C 0 0 0 0 0 0 2.5444 -0.8497 0.3920 O 0 0 0 0 0 0 -8.0188 -0.9773 -0.0910 H 0 0 0 0 0 0 -6.5352 -1.5726 -0.8264 H 0 0 0 0 0 0 -6.6392 -1.3468 0.9368 H 0 0 0 0 0 0 -5.4982 2.7720 -0.4246 H 0 0 0 0 0 0 -3.1110 3.4008 -0.3650 H 0 0 0 0 0 0 -2.0512 -0.7407 0.2287 H 0 0 0 0 0 0 -4.4055 -1.3657 0.1723 H 0 0 0 0 0 0 0.1594 -0.1638 0.4469 H 0 0 0 0 0 0 3.8518 6.6800 -1.1598 H 0 0 0 0 0 0 3.3183 8.7848 -0.4137 H 0 0 0 0 0 0 2.5713 11.0968 0.0532 H 0 0 0 0 0 0 -1.3973 9.6703 0.8889 H 0 0 0 0 0 0 -0.6739 7.3482 0.4222 H 0 0 0 0 0 0 3.1697 2.2222 0.3994 H 0 0 0 0 0 0 4.2022 0.3463 0.6246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 M END > ZINC01405049 > 12.9576 > 7.48372e-05 > 1 > ZINC01405049-962 $$$$ ZINC01405053 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.1712 11.9891 0.5728 C 0 0 0 0 0 0 0.6019 10.5605 0.3123 C 0 0 0 0 0 0 -0.3237 9.5069 0.4446 C 0 0 0 0 0 0 0.0765 8.1790 0.1994 C 0 0 0 0 0 0 1.4054 7.8828 -0.1821 C 0 0 0 0 0 0 2.3252 8.9479 -0.3149 C 0 0 0 0 0 0 1.9279 10.2772 -0.0700 C 0 0 0 0 0 0 1.8239 6.4964 -0.4435 C 0 0 0 0 0 0 3.0054 6.0499 -0.9887 C 0 0 0 0 0 0 3.0720 4.3141 -1.1204 S 0 0 0 0 0 0 1.4633 4.2247 -0.4116 C 0 0 0 0 0 0 0.9716 5.4330 -0.1212 N 0 0 0 0 0 0 0.7562 3.0194 -0.1720 N 0 0 0 0 0 0 1.2165 1.7611 0.1743 C 0 0 0 0 0 0 0.1475 0.9148 0.2821 C 0 0 0 0 0 0 -0.9710 1.7452 -0.0186 C 0 0 0 0 0 0 -0.5920 2.9912 -0.2830 N 0 0 0 0 0 0 -2.3959 1.3790 -0.0583 C 0 0 0 0 0 0 -2.7928 0.0379 0.1373 C 0 0 0 0 0 0 -4.1538 -0.3258 0.1037 C 0 0 0 0 0 0 -5.1524 0.6517 -0.1271 C 0 0 0 0 0 0 -4.7562 1.9885 -0.3215 C 0 0 0 0 0 0 -3.3957 2.3508 -0.2880 C 0 0 0 0 0 0 -6.5034 0.3865 -0.1762 O 0 0 0 0 0 0 -6.9295 -0.9543 0.0151 C 0 0 0 0 0 0 2.5281 1.4750 0.4000 N 0 0 0 0 0 0 3.1120 0.2782 0.5706 C 0 0 0 0 0 0 2.5433 -0.8099 0.5343 O 0 0 0 0 0 0 -0.6158 12.0264 1.3267 H 0 0 0 0 0 0 1.0075 12.5901 0.9308 H 0 0 0 0 0 0 -0.2095 12.4399 -0.3439 H 0 0 0 0 0 0 -1.3452 9.7091 0.7331 H 0 0 0 0 0 0 -0.6486 7.3843 0.3040 H 0 0 0 0 0 0 3.3472 8.7567 -0.6022 H 0 0 0 0 0 0 2.6458 11.0776 -0.1771 H 0 0 0 0 0 0 3.8378 6.6417 -1.3348 H 0 0 0 0 0 0 0.1526 -0.1327 0.5428 H 0 0 0 0 0 0 -2.0529 -0.7280 0.3133 H 0 0 0 0 0 0 -4.4044 -1.3638 0.2581 H 0 0 0 0 0 0 -5.5059 2.7456 -0.4985 H 0 0 0 0 0 0 -3.1215 3.3851 -0.4396 H 0 0 0 0 0 0 -6.6452 -1.3260 1.0005 H 0 0 0 0 0 0 -8.0164 -0.9992 -0.0527 H 0 0 0 0 0 0 -6.5238 -1.6148 -0.7524 H 0 0 0 0 0 0 3.1529 2.2639 0.4325 H 0 0 0 0 0 0 4.1922 0.4030 0.7423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 M END > ZINC01405053 > 14.196 > 8.38187e-05 > 1 > ZINC01405053-963 $$$$ ZINC01405065 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -6.6726 0.3350 -0.1214 C 0 0 0 0 0 0 -5.2055 0.7098 -0.0912 C 0 0 0 0 0 0 -4.8138 2.0530 -0.2553 C 0 0 0 0 0 0 -3.4487 2.3995 -0.2301 C 0 0 0 0 0 0 -2.4547 1.4110 -0.0425 C 0 0 0 0 0 0 -2.8590 0.0666 0.1193 C 0 0 0 0 0 0 -4.2235 -0.2832 0.0944 C 0 0 0 0 0 0 -1.0263 1.7638 -0.0123 C 0 0 0 0 0 0 0.0889 0.9151 0.2479 C 0 0 0 0 0 0 1.1640 1.7548 0.1502 C 0 0 0 0 0 0 0.7108 3.0268 -0.1523 N 0 0 0 0 0 0 -0.6390 3.0141 -0.2448 N 0 0 0 0 0 0 1.4256 4.2325 -0.3662 C 0 0 0 0 0 0 0.9478 5.4364 -0.0367 N 0 0 0 0 0 0 1.8053 6.5012 -0.3394 C 0 0 0 0 0 0 2.9765 6.0604 -0.9107 C 0 0 0 0 0 0 3.0266 4.3284 -1.0912 S 0 0 0 0 0 0 1.4010 7.8832 -0.0349 C 0 0 0 0 0 0 2.3273 8.9451 -0.1529 C 0 0 0 0 0 0 1.9430 10.2701 0.1337 C 0 0 0 0 0 0 0.6253 10.5496 0.5411 C 0 0 0 0 0 0 -0.3066 9.5022 0.6615 C 0 0 0 0 0 0 0.0797 8.1782 0.3748 C 0 0 0 0 0 0 2.4759 1.4506 0.3494 N 0 0 0 0 0 0 3.0515 0.2441 0.4734 C 0 0 0 0 0 0 2.4736 -0.8376 0.4084 O 0 0 0 0 0 0 -6.9811 0.1077 -1.1419 H 0 0 0 0 0 0 -6.8639 -0.5405 0.4996 H 0 0 0 0 0 0 -7.2906 1.1525 0.2511 H 0 0 0 0 0 0 -5.5552 2.8251 -0.4016 H 0 0 0 0 0 0 -3.1645 3.4345 -0.3558 H 0 0 0 0 0 0 -2.1235 -0.7106 0.2615 H 0 0 0 0 0 0 -4.5106 -1.3175 0.2176 H 0 0 0 0 0 0 0.0874 -0.1396 0.4772 H 0 0 0 0 0 0 3.8102 6.6543 -1.2501 H 0 0 0 0 0 0 3.3438 8.7540 -0.4599 H 0 0 0 0 0 0 2.6599 11.0732 0.0415 H 0 0 0 0 0 0 0.3290 11.5652 0.7610 H 0 0 0 0 0 0 -1.3198 9.7114 0.9731 H 0 0 0 0 0 0 -0.6494 7.3857 0.4698 H 0 0 0 0 0 0 3.1078 2.2328 0.3993 H 0 0 0 0 0 0 4.1348 0.3546 0.6356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 M END > ZINC01405065 > 14.7757 > 0.000158822 > 1 > ZINC01405065-964 $$$$ ZINC01405081 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.6768 0.3837 -0.1516 C 0 0 0 0 0 0 -5.2066 0.7449 -0.1097 C 0 0 0 0 0 0 -4.7992 2.0794 -0.3041 C 0 0 0 0 0 0 -3.4316 2.4143 -0.2621 C 0 0 0 0 0 0 -2.4510 1.4232 -0.0245 C 0 0 0 0 0 0 -2.8714 0.0883 0.1716 C 0 0 0 0 0 0 -4.2383 -0.2499 0.1300 C 0 0 0 0 0 0 -1.0202 1.7640 0.0237 C 0 0 0 0 0 0 0.0811 0.9150 0.3364 C 0 0 0 0 0 0 1.1660 1.7412 0.2326 C 0 0 0 0 0 0 0.7314 3.0060 -0.1231 N 0 0 0 0 0 0 -0.6161 3.0020 -0.2436 N 0 0 0 0 0 0 1.4618 4.1973 -0.3635 C 0 0 0 0 0 0 0.9874 5.4162 -0.0885 N 0 0 0 0 0 0 1.8603 6.4625 -0.4102 C 0 0 0 0 0 0 3.0403 5.9923 -0.9383 C 0 0 0 0 0 0 3.0795 4.2544 -1.0548 S 0 0 0 0 0 0 1.4603 7.8576 -0.1652 C 0 0 0 0 0 0 2.3900 8.9102 -0.3172 C 0 0 0 0 0 0 2.0115 10.2481 -0.0875 C 0 0 0 0 0 0 0.6863 10.5624 0.3005 C 0 0 0 0 0 0 -0.2399 9.5131 0.4509 C 0 0 0 0 0 0 0.1392 8.1765 0.2214 C 0 0 0 0 0 0 0.2297 11.8387 0.5454 O 0 0 0 0 0 0 1.1416 12.9170 0.3982 C 0 0 0 0 0 0 2.4704 1.4323 0.4701 N 0 0 0 0 0 0 3.0319 0.2254 0.6444 C 0 0 0 0 0 0 2.4456 -0.8528 0.5998 O 0 0 0 0 0 0 -7.2212 1.0470 -0.8244 H 0 0 0 0 0 0 -6.8170 -0.6391 -0.5023 H 0 0 0 0 0 0 -7.1131 0.4695 0.8438 H 0 0 0 0 0 0 -5.5304 2.8538 -0.4854 H 0 0 0 0 0 0 -3.1353 3.4426 -0.4126 H 0 0 0 0 0 0 -2.1464 -0.6903 0.3543 H 0 0 0 0 0 0 -4.5380 -1.2766 0.2833 H 0 0 0 0 0 0 0.0647 -0.1311 0.6020 H 0 0 0 0 0 0 3.8870 6.5661 -1.2800 H 0 0 0 0 0 0 3.4077 8.7028 -0.6084 H 0 0 0 0 0 0 2.7583 11.0162 -0.2155 H 0 0 0 0 0 0 -1.2547 9.7367 0.7456 H 0 0 0 0 0 0 -0.5967 7.3944 0.3431 H 0 0 0 0 0 0 1.9817 12.8255 1.0878 H 0 0 0 0 0 0 1.5170 12.9849 -0.6238 H 0 0 0 0 0 0 0.6308 13.8530 0.6240 H 0 0 0 0 0 0 3.1083 2.2102 0.5094 H 0 0 0 0 0 0 4.1123 0.3316 0.8273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 M END > ZINC01405081 > 14.1215 > 0.000107448 > 1 > ZINC01405081-965 $$$$ ZINC01407294 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.4704 4.5131 0.2609 C 0 0 0 0 0 0 -4.7930 3.9074 1.3370 C 0 0 0 0 0 0 -3.4265 3.5868 1.2179 C 0 0 0 0 0 0 -2.7334 3.8725 0.0231 C 0 0 0 0 0 0 -3.4145 4.4770 -1.0534 C 0 0 0 0 0 0 -4.7812 4.7974 -0.9342 C 0 0 0 0 0 0 -1.2659 3.5181 -0.1028 C 0 0 0 0 0 0 -1.0376 2.0884 -0.0424 N 0 0 0 0 0 0 0.1667 1.4492 -0.0967 C 0 0 0 0 0 0 1.2578 2.1919 -0.1814 N 0 0 0 0 0 0 2.4345 1.5384 -0.2337 C 0 0 0 0 0 0 2.5032 0.1367 -0.2063 C 0 0 0 0 0 0 1.2725 -0.5350 -0.1057 C 0 0 0 0 0 0 0.1032 0.1298 -0.0575 N 0 0 0 0 0 0 1.1896 -2.0500 -0.0488 C 0 0 0 0 0 0 2.5140 -2.6859 0.4128 C 0 0 2 0 0 0 2.6642 -2.3798 1.4478 H 0 0 0 0 0 0 3.7284 -2.1079 -0.3473 C 0 0 0 0 0 0 3.7968 -0.5816 -0.2648 C 0 0 0 0 0 0 4.8897 -0.0223 -0.2814 O 0 0 0 0 0 0 2.4433 -4.2142 0.3677 C 0 0 0 0 0 0 2.6701 -4.8917 -0.8538 C 0 0 0 0 0 0 2.6053 -6.2964 -0.9205 C 0 0 0 0 0 0 2.3050 -7.0423 0.2330 C 0 0 0 0 0 0 2.0627 -6.3796 1.4500 C 0 0 0 0 0 0 2.1251 -4.9743 1.5237 C 0 0 0 0 0 0 1.7866 -4.2234 3.0435 Cl 0 0 0 0 0 0 -6.5184 4.7594 0.3520 H 0 0 0 0 0 0 -5.3209 3.6891 2.2540 H 0 0 0 0 0 0 -2.9078 3.1226 2.0447 H 0 0 0 0 0 0 -2.8920 4.6947 -1.9738 H 0 0 0 0 0 0 -5.3010 5.2610 -1.7602 H 0 0 0 0 0 0 -0.7088 4.0022 0.7006 H 0 0 0 0 0 0 -0.8616 3.9023 -1.0402 H 0 0 0 0 0 0 -1.8411 1.4845 -0.0014 H 0 0 0 0 0 0 3.3227 2.1496 -0.3033 H 0 0 0 0 0 0 0.3796 -2.3451 0.6202 H 0 0 0 0 0 0 0.9218 -2.4080 -1.0434 H 0 0 0 0 0 0 3.6987 -2.3749 -1.4025 H 0 0 0 0 0 0 4.6534 -2.5193 0.0584 H 0 0 0 0 0 0 2.8921 -4.3442 -1.7574 H 0 0 0 0 0 0 2.7840 -6.8025 -1.8589 H 0 0 0 0 0 0 2.2540 -8.1206 0.1844 H 0 0 0 0 0 0 1.8222 -6.9510 2.3347 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC01407294 > 16_R_21_18_15_17 > -110.549 > 0.000135369 > 1 > 16_R_21_18_15_17 > 16_R_21_18_15_17 > ZINC01407294-966 $$$$ ZINC01407295 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.6134 -2.9112 -0.1756 C 0 0 0 0 0 0 -5.4668 -2.1807 1.0198 C 0 0 0 0 0 0 -4.4641 -1.1968 1.1265 C 0 0 0 0 0 0 -3.6063 -0.9403 0.0371 C 0 0 0 0 0 0 -3.7539 -1.6748 -1.1579 C 0 0 0 0 0 0 -4.7567 -2.6584 -1.2645 C 0 0 0 0 0 0 -2.5209 0.1106 0.1495 C 0 0 0 0 0 0 -1.1915 -0.4599 0.0662 N 0 0 0 0 0 0 -0.0071 0.2167 0.1041 C 0 0 0 0 0 0 -0.0508 1.5355 0.1940 N 0 0 0 0 0 0 1.1310 2.1810 0.2298 C 0 0 0 0 0 0 2.3520 1.4905 0.1808 C 0 0 0 0 0 0 2.2608 0.0917 0.0770 C 0 0 0 0 0 0 1.0736 -0.5416 0.0453 N 0 0 0 0 0 0 3.4962 -0.7875 -0.0024 C 0 0 0 0 0 0 4.7338 -0.0060 -0.4810 C 0 0 1 0 0 0 4.5390 0.2880 -1.5120 H 0 0 0 0 0 0 4.9059 1.3269 0.2810 C 0 0 0 0 0 0 3.6510 2.2003 0.2212 C 0 0 0 0 0 0 3.7623 3.4228 0.2401 O 0 0 0 0 0 0 5.9886 -0.8822 -0.4586 C 0 0 0 0 0 0 6.7016 -1.0564 0.7512 C 0 0 0 0 0 0 7.8554 -1.8618 0.7971 C 0 0 0 0 0 0 8.3074 -2.5101 -0.3659 C 0 0 0 0 0 0 7.5986 -2.3569 -1.5714 C 0 0 0 0 0 0 6.4429 -1.5533 -1.6242 C 0 0 0 0 0 0 5.6034 -1.4332 -3.1305 Cl 0 0 0 0 0 0 -6.3828 -3.6653 -0.2571 H 0 0 0 0 0 0 -6.1232 -2.3752 1.8555 H 0 0 0 0 0 0 -4.3546 -0.6419 2.0472 H 0 0 0 0 0 0 -3.0975 -1.4815 -1.9945 H 0 0 0 0 0 0 -4.8686 -3.2182 -2.1818 H 0 0 0 0 0 0 -2.6150 0.6545 1.0903 H 0 0 0 0 0 0 -2.6453 0.8428 -0.6496 H 0 0 0 0 0 0 -1.1108 -1.4615 0.0205 H 0 0 0 0 0 0 1.0898 3.2581 0.3036 H 0 0 0 0 0 0 3.6714 -1.2084 0.9881 H 0 0 0 0 0 0 3.3024 -1.6276 -0.6712 H 0 0 0 0 0 0 5.7413 1.8905 -0.1360 H 0 0 0 0 0 0 5.1323 1.1556 1.3322 H 0 0 0 0 0 0 6.3717 -0.5793 1.6618 H 0 0 0 0 0 0 8.3934 -1.9841 1.7267 H 0 0 0 0 0 0 9.1923 -3.1294 -0.3333 H 0 0 0 0 0 0 7.9391 -2.8625 -2.4632 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC01407295 > 16_S_21_18_15_17 > -110.549 > 0.000101326 > 1 > 16_S_21_18_15_17 > 16_S_21_18_15_17 > ZINC01407295-967 $$$$ ZINC01411721 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -14.5261 0.9875 -0.4556 C 0 0 0 0 0 0 -13.6918 2.1023 -0.7349 O 0 0 0 0 0 0 -12.3336 1.9578 -0.5594 C 0 0 0 0 0 0 -11.5327 3.0840 -0.8295 C 0 0 0 0 0 0 -10.1335 3.0295 -0.6775 C 0 0 0 0 0 0 -9.5031 1.8385 -0.2502 C 0 0 0 0 0 0 -10.3063 0.7068 0.0213 C 0 0 0 0 0 0 -11.7061 0.7627 -0.1306 C 0 0 0 0 0 0 -8.0886 1.7795 -0.0959 N 0 0 0 0 0 0 -7.2776 2.8705 -0.3252 N 0 0 0 0 0 0 -6.0816 2.3597 -0.0571 C 0 0 0 0 0 0 -4.8440 3.0193 -0.1250 C 0 0 0 0 0 0 -3.6822 2.2818 0.1972 C 0 0 0 0 0 0 -3.7746 0.9226 0.5940 C 0 0 0 0 0 0 -5.0395 0.2796 0.6331 C 0 0 0 0 0 0 -6.1766 1.0371 0.3068 C 0 0 0 0 0 0 -7.4399 0.6257 0.2880 N 0 0 0 0 0 0 -2.5692 0.2144 0.8536 N 0 0 0 0 0 0 -2.2318 -0.5122 1.9563 C 0 0 0 0 0 0 -3.1562 -0.5968 3.3533 S 0 0 0 0 0 0 -1.0305 -1.1030 1.7040 N 0 0 0 0 0 0 -0.2360 -1.9014 2.4468 C 0 0 0 0 0 0 -0.4275 -2.2834 3.5997 O 0 0 0 0 0 0 0.9857 -2.3225 1.7315 C 0 0 0 0 0 0 2.0226 -3.1200 2.1329 C 0 0 0 0 0 0 2.9325 -3.1898 1.0408 C 0 0 0 0 0 0 2.3867 -2.4283 0.0469 C 0 0 0 0 0 0 1.2008 -1.8915 0.4495 O 0 0 0 0 0 0 -14.2920 0.1420 -1.1039 H 0 0 0 0 0 0 -14.4428 0.6784 0.5872 H 0 0 0 0 0 0 -15.5654 1.2622 -0.6354 H 0 0 0 0 0 0 -11.9995 4.0017 -1.1566 H 0 0 0 0 0 0 -9.5472 3.9109 -0.8916 H 0 0 0 0 0 0 -9.8514 -0.2158 0.3513 H 0 0 0 0 0 0 -12.2748 -0.1275 0.0899 H 0 0 0 0 0 0 -4.7869 4.0576 -0.4159 H 0 0 0 0 0 0 -2.7213 2.7732 0.1508 H 0 0 0 0 0 0 -5.1390 -0.7594 0.9112 H 0 0 0 0 0 0 -1.8555 0.3521 0.1573 H 0 0 0 0 0 0 -0.6275 -0.9575 0.7947 H 0 0 0 0 0 0 2.1040 -3.5922 3.1022 H 0 0 0 0 0 0 3.8677 -3.7295 0.9900 H 0 0 0 0 0 0 2.6965 -2.1763 -0.9580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 M END > ZINC01411721 > 32.7088 > 8.22075e-05 > 1 > ZINC01411721-968 $$$$ ZINC01412545 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 4.2001 4.1610 0.1987 C 0 0 0 0 0 0 3.1079 3.2557 0.2677 O 0 0 0 0 0 0 3.3787 1.9012 0.2369 C 0 0 0 0 0 0 4.6836 1.3603 0.1362 C 0 0 0 0 0 0 4.8767 -0.0334 0.1086 C 0 0 0 0 0 0 3.7763 -0.9123 0.1797 C 0 0 0 0 0 0 2.4741 -0.3763 0.2803 C 0 0 0 0 0 0 2.2727 1.0249 0.3107 C 0 0 0 0 0 0 1.0022 1.6521 0.4087 N 0 0 0 0 0 0 -0.2336 1.1343 0.5063 C 0 0 0 0 0 0 -0.4819 -0.0669 0.5856 O 0 0 0 0 0 0 -1.3473 2.1075 0.5790 C 0 0 0 0 0 0 -2.6546 1.9172 0.9469 C 0 0 0 0 0 0 -3.4409 3.1060 0.8739 C 0 0 0 0 0 0 -2.7246 4.1921 0.4420 C 0 0 0 0 0 0 -1.0647 3.7731 0.1104 S 0 0 0 0 0 0 3.9981 -2.3587 0.1477 C 0 0 0 0 0 0 5.1856 -2.9826 0.0572 N 0 0 0 0 0 0 4.8418 -4.3178 0.0661 C 0 0 0 0 0 0 5.6111 -5.4988 -0.0012 C 0 0 0 0 0 0 4.9748 -6.7616 0.0289 C 0 0 0 0 0 0 3.5671 -6.8559 0.1263 C 0 0 0 0 0 0 2.7835 -5.6846 0.1945 C 0 0 0 0 0 0 3.4395 -4.4438 0.1627 C 0 0 0 0 0 0 2.8985 -3.1763 0.2149 O 0 0 0 0 0 0 4.7534 4.0484 -0.7347 H 0 0 0 0 0 0 3.8230 5.1830 0.2359 H 0 0 0 0 0 0 4.8804 4.0306 1.0414 H 0 0 0 0 0 0 5.5569 1.9910 0.0780 H 0 0 0 0 0 0 5.8779 -0.4336 0.0314 H 0 0 0 0 0 0 1.6409 -1.0591 0.3322 H 0 0 0 0 0 0 1.0501 2.6600 0.3928 H 0 0 0 0 0 0 -3.0597 0.9660 1.2619 H 0 0 0 0 0 0 -4.4898 3.1180 1.1348 H 0 0 0 0 0 0 -3.0676 5.2064 0.2929 H 0 0 0 0 0 0 6.6847 -5.4217 -0.0754 H 0 0 0 0 0 0 5.5700 -7.6634 -0.0230 H 0 0 0 0 0 0 3.0906 -7.8272 0.1486 H 0 0 0 0 0 0 1.7074 -5.7269 0.2693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 M END > ZINC01412545 > 11.3155 > 0.000127186 > 1 > ZINC01412545-969 $$$$ ZINC01415872 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.9270 -0.6312 0.0014 C 0 0 0 0 0 0 6.4305 0.6841 0.1987 O 0 0 0 0 0 0 5.0689 0.8820 0.1300 C 0 0 0 0 0 0 4.6036 2.1959 0.3273 C 0 0 0 0 0 0 3.2274 2.4902 0.2747 C 0 0 0 0 0 0 2.2807 1.4718 0.0225 C 0 0 0 0 0 0 2.7472 0.1536 -0.1760 C 0 0 0 0 0 0 4.1241 -0.1421 -0.1235 C 0 0 0 0 0 0 0.8398 1.7684 -0.0358 C 0 0 0 0 0 0 -0.2386 0.8826 -0.3206 C 0 0 0 0 0 0 -1.3534 1.6644 -0.2501 C 0 0 0 0 0 0 -0.9477 2.9546 0.0718 N 0 0 0 0 0 0 0.4001 2.9959 0.1954 N 0 0 0 0 0 0 -1.7019 4.1418 0.2767 C 0 0 0 0 0 0 -1.2009 5.3690 0.0863 N 0 0 0 0 0 0 -2.0958 6.4107 0.3570 C 0 0 0 0 0 0 -3.3185 5.9337 0.7676 C 0 0 0 0 0 0 -3.3734 4.1934 0.8302 S 0 0 0 0 0 0 -1.6711 7.8098 0.1865 C 0 0 0 0 0 0 -2.6063 8.8633 0.2898 C 0 0 0 0 0 0 -2.2048 10.2049 0.1315 C 0 0 0 0 0 0 -0.8504 10.5219 -0.1341 C 0 0 0 0 0 0 0.0812 9.4716 -0.2361 C 0 0 0 0 0 0 -0.3210 8.1313 -0.0781 C 0 0 0 0 0 0 -0.3701 11.8019 -0.3025 O 0 0 0 0 0 0 -1.2879 12.8807 -0.2049 C 0 0 0 0 0 0 -2.6791 1.3057 -0.4626 N 0 0 0 0 0 0 8.0136 -0.6216 0.0852 H 0 0 0 0 0 0 6.5443 -1.3190 0.7566 H 0 0 0 0 0 0 6.6764 -1.0069 -0.9916 H 0 0 0 0 0 0 5.3114 2.9883 0.5213 H 0 0 0 0 0 0 2.8997 3.5084 0.4291 H 0 0 0 0 0 0 2.0500 -0.6466 -0.3703 H 0 0 0 0 0 0 4.4295 -1.1647 -0.2814 H 0 0 0 0 0 0 -0.1938 -0.1696 -0.5502 H 0 0 0 0 0 0 -4.1911 6.5010 1.0481 H 0 0 0 0 0 0 -3.6457 8.6534 0.4876 H 0 0 0 0 0 0 -2.9571 10.9734 0.2179 H 0 0 0 0 0 0 1.1182 9.6969 -0.4379 H 0 0 0 0 0 0 0.4190 7.3480 -0.1604 H 0 0 0 0 0 0 -1.7494 12.9231 0.7826 H 0 0 0 0 0 0 -0.7569 13.8196 -0.3607 H 0 0 0 0 0 0 -2.0661 12.8120 -0.9662 H 0 0 0 0 0 0 -2.9526 0.3666 -0.7120 H 0 0 0 0 0 0 -3.4488 1.9577 -0.4212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01415872 > 22.0797 > 6.85921e-05 > 1 > ZINC01415872-970 $$$$ ZINC01417689 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.2382 4.2555 -2.6087 C 0 0 0 0 0 0 7.1549 4.0428 -1.0899 C 0 0 0 0 0 0 6.8866 5.3584 -0.3468 C 0 0 0 0 0 0 6.1088 3.0794 -0.7717 N 0 0 0 0 0 0 6.2483 1.7490 -0.6795 C 0 0 0 0 0 0 7.3213 1.1788 -0.8645 O 0 0 0 0 0 0 4.9727 1.0263 -0.3209 C 0 0 0 0 0 0 4.9425 -0.2942 0.2061 C 0 0 0 0 0 0 3.7460 -0.8758 0.4635 N 0 0 0 0 0 0 2.6119 -0.2043 0.2258 N 0 0 0 0 0 0 2.6754 1.0443 -0.2614 C 0 0 0 0 0 0 3.8094 1.6947 -0.5399 N 0 0 0 0 0 0 1.3938 1.7567 -0.5065 C 0 0 0 0 0 0 0.1553 1.1752 -0.1336 C 0 0 0 0 0 0 -1.0602 1.8507 -0.3648 C 0 0 0 0 0 0 -1.0579 3.1182 -0.9733 C 0 0 0 0 0 0 0.1602 3.7101 -1.3512 C 0 0 0 0 0 0 1.3763 3.0354 -1.1201 C 0 0 0 0 0 0 -2.2242 3.7670 -1.1951 F 0 0 0 0 0 0 6.1098 -1.1315 0.5426 C 0 0 0 0 0 0 6.3642 -2.3236 -0.1711 C 0 0 0 0 0 0 7.4710 -3.1341 0.1488 C 0 0 0 0 0 0 8.3365 -2.7617 1.1941 C 0 0 0 0 0 0 8.0901 -1.5811 1.9193 C 0 0 0 0 0 0 6.9813 -0.7745 1.5963 C 0 0 0 0 0 0 6.3022 4.6415 -3.0138 H 0 0 0 0 0 0 8.0273 4.9641 -2.8621 H 0 0 0 0 0 0 7.4650 3.3212 -3.1242 H 0 0 0 0 0 0 8.1148 3.6522 -0.7438 H 0 0 0 0 0 0 6.8516 5.2023 0.7322 H 0 0 0 0 0 0 7.6761 6.0847 -0.5434 H 0 0 0 0 0 0 5.9413 5.8086 -0.6517 H 0 0 0 0 0 0 5.1579 3.3940 -0.6338 H 0 0 0 0 0 0 0.1279 0.2021 0.3361 H 0 0 0 0 0 0 -1.9974 1.3978 -0.0760 H 0 0 0 0 0 0 0.1573 4.6830 -1.8202 H 0 0 0 0 0 0 2.2981 3.5090 -1.4232 H 0 0 0 0 0 0 5.7013 -2.6181 -0.9720 H 0 0 0 0 0 0 7.6544 -4.0413 -0.4083 H 0 0 0 0 0 0 9.1869 -3.3813 1.4399 H 0 0 0 0 0 0 8.7516 -1.2931 2.7233 H 0 0 0 0 0 0 6.8009 0.1280 2.1611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01417689 > 33.4454 > 0.00010975 > 1 > ZINC01417689-971 $$$$ ZINC01418480 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -5.5088 -2.7785 1.0602 C 0 0 0 0 0 0 -4.4484 -3.2462 0.2399 O 0 0 0 0 0 0 -3.3319 -2.4514 0.1032 C 0 0 0 0 0 0 -2.2949 -2.9428 -0.7119 C 0 0 0 0 0 0 -1.1164 -2.1980 -0.9089 C 0 0 0 0 0 0 -0.9481 -0.9379 -0.2925 C 0 0 0 0 0 0 -1.9889 -0.4430 0.5275 C 0 0 0 0 0 0 -3.1680 -1.1894 0.7243 C 0 0 0 0 0 0 0.2884 -0.1774 -0.5118 C 0 0 0 0 0 0 1.3392 -0.6222 -1.2157 N 0 0 0 0 0 0 2.3780 0.2963 -1.2695 N 0 0 0 0 0 0 2.0895 1.4174 -0.6002 C 0 0 0 0 0 0 0.5023 1.4477 0.1476 S 0 0 0 0 0 0 2.9606 2.5277 -0.4978 N 0 0 0 0 0 0 4.2339 2.6494 -0.9029 C 0 0 0 0 0 0 4.9072 1.7629 -1.4222 O 0 0 0 0 0 0 4.8153 4.0105 -0.6305 C 0 0 0 0 0 0 4.1153 5.1415 -1.1140 C 0 0 0 0 0 0 4.6036 6.4420 -0.8996 C 0 0 0 0 0 0 5.8047 6.6298 -0.1972 C 0 0 0 0 0 0 6.5226 5.5197 0.2892 C 0 0 0 0 0 0 6.0407 4.1977 0.0768 C 0 0 0 0 0 0 6.8004 3.1176 0.5973 C 0 0 0 0 0 0 8.0005 3.3453 1.2971 C 0 0 0 0 0 0 8.4650 4.6567 1.4945 C 0 0 0 0 0 0 7.7258 5.7415 0.9912 C 0 0 0 0 0 0 -6.3107 -3.5167 1.0665 H 0 0 0 0 0 0 -5.1827 -2.6377 2.0916 H 0 0 0 0 0 0 -5.9243 -1.8442 0.6805 H 0 0 0 0 0 0 -2.4057 -3.9045 -1.1917 H 0 0 0 0 0 0 -0.3385 -2.6036 -1.5405 H 0 0 0 0 0 0 -1.9025 0.5129 1.0207 H 0 0 0 0 0 0 -3.9338 -0.7706 1.3588 H 0 0 0 0 0 0 2.5875 3.3393 -0.0366 H 0 0 0 0 0 0 3.2012 5.0161 -1.6770 H 0 0 0 0 0 0 4.0628 7.2961 -1.2814 H 0 0 0 0 0 0 6.1764 7.6317 -0.0381 H 0 0 0 0 0 0 6.4876 2.0921 0.4686 H 0 0 0 0 0 0 8.5664 2.5080 1.6793 H 0 0 0 0 0 0 9.3874 4.8303 2.0295 H 0 0 0 0 0 0 8.0894 6.7467 1.1469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC01418480 > 17.5624 > 0.000128433 > 1 > ZINC01418480-972 $$$$ ZINC01418481 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.6566 -2.1187 -1.2343 C 0 0 0 0 0 0 -0.8341 -0.8654 -0.5924 O 0 0 0 0 0 0 0.2631 -0.0452 -0.4302 C 0 0 0 0 0 0 1.5671 -0.3856 -0.8650 C 0 0 0 0 0 0 2.6434 0.4985 -0.6674 C 0 0 0 0 0 0 2.4416 1.7426 -0.0304 C 0 0 0 0 0 0 1.1396 2.0804 0.4011 C 0 0 0 0 0 0 0.0481 1.1977 0.2072 C 0 0 0 0 0 0 -1.2415 1.4787 0.6100 O 0 0 0 0 0 0 -1.4999 2.7248 1.2396 C 0 0 0 0 0 0 3.5480 2.6821 0.1883 C 0 0 0 0 0 0 3.4089 3.9141 0.6984 N 0 0 0 0 0 0 4.6147 4.5925 0.8025 N 0 0 0 0 0 0 5.6420 3.8570 0.3645 C 0 0 0 0 0 0 5.2162 2.2527 -0.2051 S 0 0 0 0 0 0 6.9880 4.2935 0.3642 N 0 0 0 0 0 0 7.4893 5.5028 0.6579 C 0 0 0 0 0 0 6.8315 6.4967 0.9552 O 0 0 0 0 0 0 8.9899 5.5627 0.5601 C 0 0 0 0 0 0 9.7424 4.6121 1.2903 C 0 0 0 0 0 0 11.1473 4.6133 1.2482 C 0 0 0 0 0 0 11.8218 5.5704 0.4734 C 0 0 0 0 0 0 11.0953 6.5305 -0.2578 C 0 0 0 0 0 0 9.6727 6.5420 -0.2219 C 0 0 0 0 0 0 8.9928 7.5263 -0.9858 C 0 0 0 0 0 0 9.7037 8.4699 -1.7512 C 0 0 0 0 0 0 11.1086 8.4478 -1.7725 C 0 0 0 0 0 0 11.8021 7.4786 -1.0268 C 0 0 0 0 0 0 -0.2972 -1.9958 -2.2568 H 0 0 0 0 0 0 0.0333 -2.7564 -0.6802 H 0 0 0 0 0 0 -1.6151 -2.6352 -1.2826 H 0 0 0 0 0 0 1.7688 -1.3246 -1.3564 H 0 0 0 0 0 0 3.6202 0.2012 -1.0167 H 0 0 0 0 0 0 0.9952 3.0334 0.8864 H 0 0 0 0 0 0 -2.5599 2.7896 1.4847 H 0 0 0 0 0 0 -0.9405 2.8252 2.1707 H 0 0 0 0 0 0 -1.2629 3.5617 0.5814 H 0 0 0 0 0 0 7.6722 3.6125 0.0834 H 0 0 0 0 0 0 9.2419 3.8822 1.9108 H 0 0 0 0 0 0 11.7093 3.8866 1.8171 H 0 0 0 0 0 0 12.9019 5.5680 0.4474 H 0 0 0 0 0 0 7.9147 7.5870 -0.9992 H 0 0 0 0 0 0 9.1661 9.2146 -2.3202 H 0 0 0 0 0 0 11.6534 9.1739 -2.3583 H 0 0 0 0 0 0 12.8821 7.4680 -1.0481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01418481 > 20.2086 > 6.82977e-05 > 1 > ZINC01418481-973 $$$$ ZINC01421460 3D Structure written by MMmdl. 48 53 0 0 1 0 999 V2000 10.9157 3.2852 -0.9175 C 0 0 0 0 0 0 9.4448 3.6101 -0.7668 C 0 0 0 0 0 0 9.0110 4.9486 -0.7523 C 0 0 0 0 0 0 7.6347 5.2360 -0.6152 C 0 0 0 0 0 0 6.7073 4.1683 -0.4941 C 0 0 0 0 0 0 5.2636 4.0832 -0.3424 C 0 0 0 0 0 0 4.8411 2.7872 -0.2660 C 0 0 0 0 0 0 6.0783 1.5832 -0.3691 S 0 0 0 0 0 0 7.2931 2.8543 -0.5268 C 0 0 0 0 0 0 8.6165 2.5514 -0.6592 N 0 0 0 0 0 0 3.4380 2.5080 -0.0818 C 0 0 0 0 0 0 1.4238 1.6188 0.1754 C 0 0 0 0 0 0 0.3206 0.7790 0.3139 C 0 0 0 0 0 0 -0.9338 1.4001 0.5056 C 0 0 0 0 0 0 -1.0622 2.8047 0.5554 C 0 0 0 0 0 0 0.0572 3.6525 0.4108 C 0 0 0 0 0 0 1.2916 3.0364 0.2194 C 0 0 0 0 0 0 2.5817 3.5406 0.0447 N 0 0 0 0 0 0 2.9036 4.9875 0.0357 C 0 0 2 0 0 0 2.3274 5.4422 -0.7728 H 0 0 0 0 0 0 4.3337 5.1518 -0.2600 N 0 0 0 0 0 0 2.5681 5.6543 1.3301 C 0 0 0 0 0 0 2.0627 6.8837 1.6482 C 0 0 0 0 0 0 1.9803 6.9281 3.0678 C 0 0 0 0 0 0 2.4475 5.7237 3.5114 C 0 0 0 0 0 0 2.8096 4.9346 2.4632 O 0 0 0 0 0 0 7.1544 6.6766 -0.6000 C 0 0 0 0 0 0 8.2148 7.6089 -0.7384 O 0 0 0 0 0 0 7.7764 8.9569 -0.7233 C 0 0 0 0 0 0 11.1971 3.2975 -1.9705 H 0 0 0 0 0 0 11.5288 4.0157 -0.3891 H 0 0 0 0 0 0 11.1465 2.2987 -0.5134 H 0 0 0 0 0 0 9.7313 5.7509 -0.8474 H 0 0 0 0 0 0 0.4005 -0.2992 0.2834 H 0 0 0 0 0 0 -1.8202 0.7867 0.6224 H 0 0 0 0 0 0 -2.0417 3.2417 0.7128 H 0 0 0 0 0 0 -0.0480 4.7274 0.4665 H 0 0 0 0 0 0 4.6843 6.0918 -0.1261 H 0 0 0 0 0 0 1.7899 7.6604 0.9480 H 0 0 0 0 0 0 1.6318 7.7414 3.6895 H 0 0 0 0 0 0 2.5874 5.2885 4.4916 H 0 0 0 0 0 0 6.4396 6.8136 -1.4130 H 0 0 0 0 0 0 6.6306 6.8579 0.3399 H 0 0 0 0 0 0 8.6337 9.6214 -0.8331 H 0 0 0 0 0 0 7.0887 9.1590 -1.5455 H 0 0 0 0 0 0 7.2813 9.2019 0.2173 H 0 0 0 0 0 0 2.7826 1.3248 -0.0163 N 0 3 0 0 0 0 3.2341 0.4231 -0.0872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 21 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 18 1 0 0 0 11 47 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 38 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC01421460 > 19_S_18_21_22_20 > 42.5578 > 9.76105e-05 > 1 > 19_S_18_21_22_20 > 19_S_18_21_22_20 > ZINC01421460-974 $$$$ ZINC01425625 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.1433 -0.3977 2.9047 C 0 0 0 0 0 0 1.1490 0.3661 1.5965 C 0 0 0 0 0 0 0.0590 0.2542 0.7114 C 0 0 0 0 0 0 0.0625 0.9621 -0.5068 C 0 0 0 0 0 0 1.1586 1.7836 -0.8409 C 0 0 0 0 0 0 2.2629 1.8941 0.0375 C 0 0 0 0 0 0 2.2452 1.1842 1.2570 C 0 0 0 0 0 0 3.3963 2.7139 -0.2069 N 0 0 0 0 0 0 3.7832 3.3491 -1.3271 C 0 0 0 0 0 0 3.2216 3.2716 -2.4158 O 0 0 0 0 0 0 5.0354 4.2169 -1.2006 C 0 0 0 0 0 0 4.6922 5.5690 -0.7787 N 0 0 0 0 0 0 4.5629 6.6738 -1.6132 C 0 0 0 0 0 0 4.7266 6.8753 -2.9971 C 0 0 0 0 0 0 4.5157 8.1615 -3.5338 C 0 0 0 0 0 0 4.1428 9.2284 -2.6893 C 0 0 0 0 0 0 3.9721 9.0154 -1.3045 C 0 0 0 0 0 0 4.1762 7.7352 -0.7486 C 0 0 0 0 0 0 4.0574 7.2969 0.5531 N 0 0 0 0 0 0 4.3784 6.0061 0.4685 C 0 0 0 0 0 0 4.3160 5.1443 1.6417 C 0 0 0 0 0 0 5.2744 4.3084 2.1626 C 0 0 0 0 0 0 4.8212 3.5412 3.2406 N 0 0 0 0 0 0 3.5710 3.8620 3.5830 C 0 0 0 0 0 0 2.8333 5.0846 2.5627 S 0 0 0 0 0 0 -1.1135 0.8499 -1.4550 C 0 0 0 0 0 0 1.4980 -1.4163 2.7459 H 0 0 0 0 0 0 1.7884 0.0797 3.6427 H 0 0 0 0 0 0 0.1360 -0.4456 3.3197 H 0 0 0 0 0 0 -0.7823 -0.3742 0.9675 H 0 0 0 0 0 0 1.1273 2.3271 -1.7731 H 0 0 0 0 0 0 3.0788 1.2616 1.9403 H 0 0 0 0 0 0 3.9976 2.8435 0.5905 H 0 0 0 0 0 0 5.7500 3.7776 -0.5065 H 0 0 0 0 0 0 5.5371 4.2593 -2.1677 H 0 0 0 0 0 0 4.9968 6.0523 -3.6412 H 0 0 0 0 0 0 4.6337 8.3305 -4.5962 H 0 0 0 0 0 0 3.9793 10.2129 -3.1064 H 0 0 0 0 0 0 3.6781 9.8253 -0.6553 H 0 0 0 0 0 0 6.2840 4.1685 1.8036 H 0 0 0 0 0 0 3.0799 3.3763 4.4145 H 0 0 0 0 0 0 -1.8302 1.6482 -1.2610 H 0 0 0 0 0 0 -0.7839 0.9292 -2.4916 H 0 0 0 0 0 0 -1.6226 -0.1069 -1.3371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01425625 > 0.630013 > 6.69954e-05 > 1 > ZINC01425625-975 $$$$ ZINC01425625 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.3074 -0.5412 2.8458 C 0 0 0 0 0 0 1.2622 0.2378 1.5469 C 0 0 0 0 0 0 0.1258 0.1564 0.7190 C 0 0 0 0 0 0 0.0840 0.8666 -0.4970 C 0 0 0 0 0 0 1.1781 1.6680 -0.8820 C 0 0 0 0 0 0 2.3204 1.7634 -0.0517 C 0 0 0 0 0 0 2.3568 1.0351 1.1567 C 0 0 0 0 0 0 3.4643 2.5443 -0.3642 N 0 0 0 0 0 0 3.5860 3.5735 -1.2181 C 0 0 0 0 0 0 2.7014 4.0042 -1.9534 O 0 0 0 0 0 0 4.9154 4.3249 -1.1711 C 0 0 0 0 0 0 4.6736 5.6998 -0.6972 N 0 0 0 0 0 0 4.6051 6.7650 -1.6016 C 0 0 0 0 0 0 4.7811 6.8399 -2.9816 C 0 0 0 0 0 0 4.6332 8.1097 -3.5799 C 0 0 0 0 0 0 4.3240 9.2526 -2.8117 C 0 0 0 0 0 0 4.1386 9.1722 -1.4128 C 0 0 0 0 0 0 4.2774 7.9124 -0.8312 C 0 0 0 0 0 0 4.3437 6.1522 0.5363 C 0 0 0 0 0 0 4.1909 5.3146 1.7124 C 0 0 0 0 0 0 5.1511 4.6494 2.4358 C 0 0 0 0 0 0 4.6215 3.8407 3.4446 N 0 0 0 0 0 0 3.2886 3.9033 3.4912 C 0 0 0 0 0 0 2.5787 4.9581 2.2803 S 0 0 0 0 0 0 -1.1365 0.7692 -1.3897 C 0 0 0 0 0 0 1.6093 -1.5716 2.6551 H 0 0 0 0 0 0 2.0154 -0.1011 3.5484 H 0 0 0 0 0 0 0.3264 -0.5557 3.3219 H 0 0 0 0 0 0 -0.7134 -0.4588 1.0131 H 0 0 0 0 0 0 1.1240 2.1943 -1.8231 H 0 0 0 0 0 0 3.2253 1.0862 1.7976 H 0 0 0 0 0 0 4.2760 2.3432 0.1968 H 0 0 0 0 0 0 5.6198 3.8467 -0.4892 H 0 0 0 0 0 0 5.3799 4.3292 -2.1560 H 0 0 0 0 0 0 4.9971 5.9689 -3.5845 H 0 0 0 0 0 0 4.7531 8.2041 -4.6537 H 0 0 0 0 0 0 4.2164 10.2084 -3.3129 H 0 0 0 0 0 0 3.8872 10.0547 -0.8405 H 0 0 0 0 0 0 6.2213 4.6690 2.2837 H 0 0 0 0 0 0 2.7294 3.3317 4.2201 H 0 0 0 0 0 0 -1.8550 1.5475 -1.1320 H 0 0 0 0 0 0 -0.8635 0.8874 -2.4388 H 0 0 0 0 0 0 -1.6249 -0.1995 -1.2787 H 0 0 0 0 0 0 4.1277 7.4891 0.4951 N 0 3 0 0 0 0 3.8588 8.0353 1.3020 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 44 2 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC01425625 > 27.1992 > 6.6851e-05 > 1 > ZINC01425625-976 $$$$ ZINC01426434 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.7128 1.9950 2.7737 C 0 0 0 0 0 0 -4.2639 2.5264 1.4195 C 0 0 0 0 0 0 -3.6989 3.7460 1.1994 C 0 0 0 0 0 0 -3.3124 4.2078 -0.2114 C 0 0 2 0 0 0 -3.8798 5.1146 -0.4266 H 0 0 0 0 0 0 -3.7143 3.2111 -1.1954 N 0 0 0 0 0 0 -4.2627 2.0217 -0.9596 C 0 0 0 0 0 0 -4.5226 1.3216 -2.0486 N 0 0 0 0 0 0 -4.0873 2.2136 -2.9942 C 0 0 0 0 0 0 -3.5993 3.3683 -2.5343 N 0 0 0 0 0 0 -4.5012 1.6561 0.3576 N 0 0 0 0 0 0 -1.8168 4.5068 -0.3158 C 0 0 0 0 0 0 -0.8696 3.4661 -0.1807 C 0 0 0 0 0 0 0.5088 3.7514 -0.2203 C 0 0 0 0 0 0 0.9496 5.0766 -0.3898 C 0 0 0 0 0 0 0.0117 6.1164 -0.5296 C 0 0 0 0 0 0 -1.3681 5.8336 -0.4936 C 0 0 0 0 0 0 2.2750 5.3500 -0.4126 F 0 0 0 0 0 0 -3.4975 4.6969 2.2841 C 0 0 0 0 0 0 -4.1969 5.6909 2.4709 O 0 0 0 0 0 0 -2.4297 4.3637 3.0251 N 0 0 0 0 0 0 -1.8111 5.0863 4.0732 C 0 0 0 0 0 0 -2.5090 5.9704 4.9281 C 0 0 0 0 0 0 -1.8234 6.6445 5.9552 C 0 0 0 0 0 0 -0.4445 6.4328 6.1361 C 0 0 0 0 0 0 0.2508 5.5447 5.2931 C 0 0 0 0 0 0 -0.4286 4.8611 4.2544 C 0 0 0 0 0 0 0.1803 3.9719 3.3909 O 0 0 0 0 0 0 1.5998 3.9316 3.3695 C 0 0 0 0 0 0 -5.1892 1.0172 2.6936 H 0 0 0 0 0 0 -3.8636 1.8948 3.4509 H 0 0 0 0 0 0 -5.4332 2.6754 3.2309 H 0 0 0 0 0 0 -4.1351 2.0060 -4.0535 H 0 0 0 0 0 0 -4.9423 0.7601 0.5036 H 0 0 0 0 0 0 -1.1972 2.4460 -0.0413 H 0 0 0 0 0 0 1.2324 2.9570 -0.1154 H 0 0 0 0 0 0 0.3548 7.1322 -0.6582 H 0 0 0 0 0 0 -2.0788 6.6422 -0.5890 H 0 0 0 0 0 0 -1.8815 3.5894 2.6821 H 0 0 0 0 0 0 -3.5693 6.1399 4.8106 H 0 0 0 0 0 0 -2.3585 7.3229 6.6040 H 0 0 0 0 0 0 0.0809 6.9505 6.9257 H 0 0 0 0 0 0 1.3060 5.4015 5.4668 H 0 0 0 0 0 0 1.9290 3.2746 2.5647 H 0 0 0 0 0 0 2.0249 4.9188 3.1819 H 0 0 0 0 0 0 2.0013 3.5351 4.3028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01426434 > 4_R_6_3_12_5 > 22.9119 > 6.26471e-05 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC01426434-977 $$$$ ZINC01426435 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.5824 7.6528 -2.3899 C 0 0 0 0 0 0 -1.9794 6.9230 -1.1975 C 0 0 0 0 0 0 -0.7749 6.2871 -1.1896 C 0 0 0 0 0 0 -0.2345 5.6091 0.0758 C 0 0 1 0 0 0 0.7104 6.0925 0.3288 H 0 0 0 0 0 0 -1.1405 5.8350 1.1944 N 0 0 0 0 0 0 -2.3167 6.4569 1.1655 C 0 0 0 0 0 0 -2.9265 6.5133 2.3354 N 0 0 0 0 0 0 -1.9921 5.8680 3.1032 C 0 0 0 0 0 0 -0.8960 5.4469 2.4673 N 0 0 0 0 0 0 -2.7617 6.9680 -0.0454 N 0 0 0 0 0 0 0.0013 4.1146 -0.1433 C 0 0 0 0 0 0 1.3151 3.5979 -0.1620 C 0 0 0 0 0 0 1.5355 2.2311 -0.4237 C 0 0 0 0 0 0 0.4462 1.3739 -0.6663 C 0 0 0 0 0 0 -0.8658 1.8811 -0.6411 C 0 0 0 0 0 0 -1.0890 3.2474 -0.3831 C 0 0 0 0 0 0 0.6588 0.0633 -0.9293 F 0 0 0 0 0 0 0.0877 6.2793 -2.3631 C 0 0 0 0 0 0 1.0977 6.9704 -2.4833 O 0 0 0 0 0 0 -0.3453 5.3942 -3.2738 N 0 0 0 0 0 0 0.2731 4.9777 -4.4769 C 0 0 0 0 0 0 1.1270 5.8059 -5.2416 C 0 0 0 0 0 0 1.6954 5.3212 -6.4337 C 0 0 0 0 0 0 1.4080 4.0145 -6.8686 C 0 0 0 0 0 0 0.5494 3.1915 -6.1147 C 0 0 0 0 0 0 -0.0280 3.6681 -4.9117 C 0 0 0 0 0 0 -0.8821 2.9255 -4.1205 O 0 0 0 0 0 0 -0.9865 1.5330 -4.3792 C 0 0 0 0 0 0 -2.7687 6.9615 -3.2128 H 0 0 0 0 0 0 -3.5291 8.1336 -2.1409 H 0 0 0 0 0 0 -1.9028 8.4289 -2.7457 H 0 0 0 0 0 0 -2.1229 5.7073 4.1637 H 0 0 0 0 0 0 -3.6443 7.4575 -0.0308 H 0 0 0 0 0 0 2.1604 4.2490 0.0098 H 0 0 0 0 0 0 2.5408 1.8375 -0.4453 H 0 0 0 0 0 0 -1.6983 1.2189 -0.8260 H 0 0 0 0 0 0 -2.1001 3.6282 -0.3748 H 0 0 0 0 0 0 -1.1185 4.8126 -2.9879 H 0 0 0 0 0 0 1.3532 6.8148 -4.9287 H 0 0 0 0 0 0 2.3511 5.9547 -7.0135 H 0 0 0 0 0 0 1.8445 3.6436 -7.7848 H 0 0 0 0 0 0 0.3458 2.1982 -6.4834 H 0 0 0 0 0 0 -0.0094 1.0480 -4.3571 H 0 0 0 0 0 0 -1.6005 1.0687 -3.6077 H 0 0 0 0 0 0 -1.4652 1.3410 -5.3401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01426435 > 4_S_6_3_12_5 > 22.9119 > 9.03205e-05 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC01426435-978 $$$$ ZINC01426486 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.0081 2.9328 8.1517 C 0 0 0 0 0 0 -2.3979 3.8114 6.9583 C 0 0 0 0 0 0 -1.9534 3.2071 5.6407 C 0 0 0 0 0 0 -2.8098 2.3392 4.9344 C 0 0 0 0 0 0 -2.3984 1.7718 3.7130 C 0 0 0 0 0 0 -1.1170 2.0630 3.1867 C 0 0 0 0 0 0 -0.2667 2.9375 3.8966 C 0 0 0 0 0 0 -0.6793 3.5039 5.1177 C 0 0 0 0 0 0 -0.6280 1.5544 1.9542 N 0 0 0 0 0 0 -1.1074 0.5717 1.1716 C 0 0 0 0 0 0 -2.0792 -0.1310 1.4332 O 0 0 0 0 0 0 -0.3489 0.3285 -0.1331 C 0 0 0 0 0 0 -0.8435 1.1977 -1.1931 N 0 0 0 0 0 0 -1.7673 0.8432 -2.1702 C 0 0 0 0 0 0 -2.4549 -0.3467 -2.4762 C 0 0 0 0 0 0 -3.3428 -0.3650 -3.5708 C 0 0 0 0 0 0 -3.5371 0.7990 -4.3441 C 0 0 0 0 0 0 -2.8505 1.9901 -4.0245 C 0 0 0 0 0 0 -1.9596 2.0293 -2.9317 C 0 0 0 0 0 0 -1.2017 3.0674 -2.4330 N 0 0 0 0 0 0 -0.5617 2.5093 -1.4056 C 0 0 0 0 0 0 0.3140 3.3035 -0.5536 C 0 0 0 0 0 0 1.6139 3.0669 -0.1757 C 0 0 0 0 0 0 2.1066 3.9965 0.7456 N 0 0 0 0 0 0 1.2233 4.9686 0.9860 C 0 0 0 0 0 0 -0.3079 4.7759 0.1505 S 0 0 0 0 0 0 -2.4633 1.9448 8.0765 H 0 0 0 0 0 0 -0.9274 2.7987 8.2048 H 0 0 0 0 0 0 -2.3359 3.3807 9.0899 H 0 0 0 0 0 0 -1.9584 4.8038 7.0667 H 0 0 0 0 0 0 -3.4789 3.9572 6.9412 H 0 0 0 0 0 0 -3.7890 2.1030 5.3250 H 0 0 0 0 0 0 -3.0892 1.1221 3.1975 H 0 0 0 0 0 0 0.7146 3.1787 3.5142 H 0 0 0 0 0 0 -0.0131 4.1645 5.6532 H 0 0 0 0 0 0 0.2083 2.0032 1.6171 H 0 0 0 0 0 0 -0.4807 -0.7117 -0.4323 H 0 0 0 0 0 0 0.7217 0.4717 0.0025 H 0 0 0 0 0 0 -2.3146 -1.2301 -1.8718 H 0 0 0 0 0 0 -3.8814 -1.2712 -3.8155 H 0 0 0 0 0 0 -4.2216 0.7807 -5.1813 H 0 0 0 0 0 0 -3.0021 2.8857 -4.6065 H 0 0 0 0 0 0 2.2442 2.2444 -0.4822 H 0 0 0 0 0 0 1.4602 5.7814 1.6582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC01426486 > -1.4933 > 8.7513e-05 > 1 > ZINC01426486-979 $$$$ ZINC01426486 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.0815 2.7178 8.2879 C 0 0 0 0 0 0 -2.4084 3.6436 7.1116 C 0 0 0 0 0 0 -1.9476 3.0635 5.7882 C 0 0 0 0 0 0 -2.8103 2.2421 5.0359 C 0 0 0 0 0 0 -2.3827 1.6949 3.8110 C 0 0 0 0 0 0 -1.0828 1.9691 3.3214 C 0 0 0 0 0 0 -0.2199 2.7830 4.0865 C 0 0 0 0 0 0 -0.6492 3.3293 5.3109 C 0 0 0 0 0 0 -0.5682 1.4530 2.1016 N 0 0 0 0 0 0 -1.2215 0.9116 1.0607 C 0 0 0 0 0 0 -2.4372 0.7525 0.9832 O 0 0 0 0 0 0 -0.3687 0.5585 -0.1572 C 0 0 0 0 0 0 -0.8017 1.3696 -1.3080 N 0 0 0 0 0 0 -1.7722 0.8842 -2.1908 C 0 0 0 0 0 0 -2.4535 -0.3285 -2.2607 C 0 0 0 0 0 0 -3.3875 -0.4803 -3.3078 C 0 0 0 0 0 0 -3.6153 0.5512 -4.2441 C 0 0 0 0 0 0 -2.9274 1.7837 -4.1654 C 0 0 0 0 0 0 -2.0145 1.9289 -3.1212 C 0 0 0 0 0 0 -0.5179 2.6521 -1.6337 C 0 0 0 0 0 0 0.3682 3.5211 -0.8816 C 0 0 0 0 0 0 1.7412 3.5300 -0.8337 C 0 0 0 0 0 0 2.2558 4.4689 0.0637 N 0 0 0 0 0 0 1.2921 5.1577 0.6793 C 0 0 0 0 0 0 -0.3339 4.6913 0.2074 S 0 0 0 0 0 0 -2.5674 1.7484 8.1725 H 0 0 0 0 0 0 -1.0078 2.5456 8.3675 H 0 0 0 0 0 0 -2.4202 3.1495 9.2300 H 0 0 0 0 0 0 -1.9393 4.6167 7.2630 H 0 0 0 0 0 0 -3.4831 3.8270 7.0711 H 0 0 0 0 0 0 -3.8036 2.0212 5.3996 H 0 0 0 0 0 0 -3.0705 1.0597 3.2740 H 0 0 0 0 0 0 0.7817 2.9999 3.7451 H 0 0 0 0 0 0 0.0230 3.9486 5.8875 H 0 0 0 0 0 0 0.4273 1.5533 1.9872 H 0 0 0 0 0 0 -0.4567 -0.5031 -0.3872 H 0 0 0 0 0 0 0.6881 0.7573 0.0259 H 0 0 0 0 0 0 -2.3047 -1.1135 -1.5320 H 0 0 0 0 0 0 -3.9460 -1.4067 -3.3858 H 0 0 0 0 0 0 -4.3444 0.3932 -5.0313 H 0 0 0 0 0 0 -3.1251 2.5696 -4.8814 H 0 0 0 0 0 0 2.4240 2.8978 -1.3842 H 0 0 0 0 0 0 1.5332 5.9241 1.4041 H 0 0 0 0 0 0 -1.2100 3.0108 -2.7423 N 0 3 0 0 0 0 -1.1556 3.9291 -3.1612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 44 2 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC01426486 > 25.2242 > 0.000114358 > 1 > ZINC01426486-980 $$$$ ZINC01427125 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.0451 2.7496 -1.1263 C 0 0 0 0 0 0 -3.2724 1.3735 -0.5220 C 0 0 0 0 0 0 -4.5187 0.7402 -0.7157 C 0 0 0 0 0 0 -4.7746 -0.5362 -0.1727 C 0 0 0 0 0 0 -3.7630 -1.1811 0.5683 C 0 0 0 0 0 0 -2.5163 -0.5580 0.7660 C 0 0 0 0 0 0 -2.2609 0.7283 0.2319 C 0 0 0 0 0 0 -1.0151 1.3975 0.3853 N 0 0 0 0 0 0 -0.0252 1.1876 1.2707 C 0 0 0 0 0 0 -0.0261 0.3240 2.1456 O 0 0 0 0 0 0 1.1256 2.1415 1.1246 C 0 0 0 0 0 0 0.8616 3.5302 1.1179 C 0 0 0 0 0 0 1.9104 4.4579 1.0072 C 0 0 0 0 0 0 3.2360 4.0059 0.9048 C 0 0 0 0 0 0 3.5126 2.6261 0.9142 C 0 0 0 0 0 0 2.4642 1.6761 1.0256 C 0 0 0 0 0 0 2.6879 0.3147 1.0076 O 0 0 0 0 0 0 4.0217 -0.1599 1.1169 C 0 0 0 0 0 0 1.5681 6.1474 0.9961 Cl 0 0 0 0 0 0 -6.0726 -1.1756 -0.3829 C 0 0 0 0 0 0 -7.1110 -0.6782 -1.0742 N 0 0 0 0 0 0 -8.0702 -1.6626 -0.9640 C 0 0 0 0 0 0 -7.5577 -2.7263 -0.1991 C 0 0 0 0 0 0 -6.2671 -2.4138 0.1768 O 0 0 0 0 0 0 -8.3329 -3.8597 0.0652 C 0 0 0 0 0 0 -9.6322 -3.8677 -0.4724 C 0 0 0 0 0 0 -10.0569 -2.7516 -1.2280 C 0 0 0 0 0 0 -9.2994 -1.6571 -1.4797 N 0 0 0 0 0 0 -2.2400 2.7171 -1.8609 H 0 0 0 0 0 0 -3.9403 3.1147 -1.6309 H 0 0 0 0 0 0 -2.7859 3.4709 -0.3507 H 0 0 0 0 0 0 -5.2940 1.2324 -1.2863 H 0 0 0 0 0 0 -3.9348 -2.1614 0.9885 H 0 0 0 0 0 0 -1.7671 -1.0962 1.3272 H 0 0 0 0 0 0 -0.8575 2.1705 -0.2381 H 0 0 0 0 0 0 -0.1506 3.8944 1.2184 H 0 0 0 0 0 0 4.0423 4.7194 0.8191 H 0 0 0 0 0 0 4.5440 2.3217 0.8265 H 0 0 0 0 0 0 4.0088 -1.2467 1.1991 H 0 0 0 0 0 0 4.6088 0.0957 0.2341 H 0 0 0 0 0 0 4.5147 0.2315 2.0079 H 0 0 0 0 0 0 -7.9517 -4.6829 0.6510 H 0 0 0 0 0 0 -10.2936 -4.7063 -0.3132 H 0 0 0 0 0 0 -11.0511 -2.7378 -1.6496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 28 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 M END > ZINC01427125 > -16.7232 > 6.54352e-05 > 1 > ZINC01427125-981 $$$$ ZINC01427142 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 -3.3778 -1.6855 0.1187 C 0 0 0 0 0 0 -2.9986 -3.0372 0.0099 C 0 0 0 0 0 0 -1.6369 -3.3789 -0.0926 C 0 0 0 0 0 0 -0.6578 -2.3664 -0.0851 C 0 0 0 0 0 0 -1.0245 -0.9866 0.0350 C 0 0 0 0 0 0 -2.3982 -0.6716 0.1329 C 0 0 0 0 0 0 0.1906 -0.2419 0.0311 C 0 0 0 0 0 0 1.2238 -1.1157 -0.0811 C 0 0 0 0 0 0 0.7358 -2.4228 -0.1822 N 0 0 0 0 0 0 1.5042 -3.6548 -0.3418 C 0 0 0 0 0 0 1.9206 -4.2299 1.0117 C 0 0 0 0 0 0 1.3054 -5.1870 1.4764 O 0 0 0 0 0 0 2.9567 -3.6226 1.6096 N 0 0 0 0 0 0 3.5074 -3.8447 2.8971 C 0 0 0 0 0 0 3.4021 -5.0691 3.5999 C 0 0 0 0 0 0 3.9962 -5.2093 4.8697 C 0 0 0 0 0 0 4.7029 -4.1344 5.4428 C 0 0 0 0 0 0 4.8175 -2.9181 4.7424 C 0 0 0 0 0 0 4.2243 -2.7756 3.4739 C 0 0 0 0 0 0 4.3367 -1.5997 2.8082 F 0 0 0 0 0 0 2.6214 -0.6497 -0.0762 C 0 0 0 0 0 0 3.5745 -1.4278 -0.1635 O 0 0 0 0 0 0 2.7435 0.6967 0.0471 N 0 0 0 0 0 0 1.6183 1.5582 0.1642 C 0 0 0 0 0 0 0.3805 1.1442 0.1479 N 0 0 0 0 0 0 2.2152 3.2540 0.3388 S 0 0 0 0 0 0 3.9296 2.7728 0.5524 C 0 0 0 0 0 0 4.0546 1.3529 0.0000 C 0 0 0 0 0 0 -4.4242 -1.4250 0.1985 H 0 0 0 0 0 0 -3.7524 -3.8124 0.0089 H 0 0 0 0 0 0 -1.3451 -4.4163 -0.1622 H 0 0 0 0 0 0 -2.6880 0.3644 0.2242 H 0 0 0 0 0 0 0.8954 -4.3887 -0.8704 H 0 0 0 0 0 0 2.3734 -3.4807 -0.9751 H 0 0 0 0 0 0 3.3334 -2.8198 1.1134 H 0 0 0 0 0 0 2.8753 -5.9128 3.1792 H 0 0 0 0 0 0 3.9088 -6.1457 5.4021 H 0 0 0 0 0 0 5.1575 -4.2434 6.4169 H 0 0 0 0 0 0 5.3593 -2.0906 5.1750 H 0 0 0 0 0 0 4.1538 2.7821 1.6198 H 0 0 0 0 0 0 4.6048 3.4733 0.0604 H 0 0 0 0 0 0 4.8057 0.7904 0.5583 H 0 0 0 0 0 0 4.3820 1.3820 -1.0404 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 25 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC01427142 > 8.51263 > 0.000106085 > 1 > ZINC01427142-982 $$$$ ZINC01436440 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 8.1557 -5.1169 5.4009 C 0 0 0 0 0 0 8.9069 -3.8510 5.1001 C 0 0 0 0 0 0 8.4572 -2.6995 4.3846 C 0 0 0 0 0 0 9.5608 -1.8909 4.4419 C 0 0 0 0 0 0 10.5849 -2.5220 5.1228 N 0 0 0 0 0 0 10.1542 -3.7365 5.5394 N 0 0 0 0 0 0 11.8975 -2.0872 5.4341 C 0 0 0 0 0 0 12.6891 -1.4160 4.4753 C 0 0 0 0 0 0 13.9945 -0.9960 4.7987 C 0 0 0 0 0 0 14.5208 -1.2510 6.0796 C 0 0 0 0 0 0 13.7429 -1.9312 7.0360 C 0 0 0 0 0 0 12.4374 -2.3507 6.7128 C 0 0 0 0 0 0 9.7303 -0.2869 3.8242 Cl 0 0 0 0 0 0 7.1395 -2.4894 3.7754 C 0 0 0 0 0 0 6.8426 -1.4241 3.1246 N 0 0 0 0 0 0 5.5949 -1.3403 2.6043 N 0 0 0 0 0 0 5.1305 -0.2830 1.9213 C 0 0 0 0 0 0 5.7647 0.7554 1.7441 O 0 0 0 0 0 0 3.7145 -0.4123 1.4404 C 0 0 0 0 0 0 3.2142 -1.6559 0.9588 C 0 0 0 0 0 0 1.8834 -1.7718 0.4945 C 0 0 0 0 0 0 1.0802 -0.6215 0.5157 C 0 0 0 0 0 0 1.5625 0.5896 0.9654 C 0 0 0 0 0 0 2.8790 0.7322 1.4301 C 0 0 0 0 0 0 0.5888 1.5296 0.8708 O 0 0 0 0 0 0 -0.5304 0.8711 0.3361 C 0 0 0 0 0 0 -0.2112 -0.4807 0.1242 O 0 0 0 0 0 0 7.8342 -5.6086 4.4830 H 0 0 0 0 0 0 8.7715 -5.8271 5.9544 H 0 0 0 0 0 0 7.2703 -4.9127 6.0026 H 0 0 0 0 0 0 12.3048 -1.2255 3.4841 H 0 0 0 0 0 0 14.5929 -0.4805 4.0614 H 0 0 0 0 0 0 15.5225 -0.9295 6.3266 H 0 0 0 0 0 0 14.1468 -2.1340 8.0173 H 0 0 0 0 0 0 11.8454 -2.8767 7.4481 H 0 0 0 0 0 0 6.4023 -3.2850 3.8930 H 0 0 0 0 0 0 4.9838 -2.1251 2.7596 H 0 0 0 0 0 0 3.8518 -2.5272 0.9244 H 0 0 0 0 0 0 1.4942 -2.7090 0.1251 H 0 0 0 0 0 0 3.2434 1.6912 1.7708 H 0 0 0 0 0 0 -0.8076 1.3345 -0.6115 H 0 0 0 0 0 0 -1.3664 0.9462 1.0325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01436440 > 33.7469 > 6.18435e-05 > 1 > ZINC01436440-983 $$$$ ZINC01438262 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -8.7985 7.5497 -0.0927 C 0 0 0 0 0 0 -7.8700 8.1900 0.7496 C 0 0 0 0 0 0 -6.5320 7.7508 0.7858 C 0 0 0 0 0 0 -6.1123 6.6624 -0.0108 C 0 0 0 0 0 0 -7.0487 6.0355 -0.8681 C 0 0 0 0 0 0 -8.3869 6.4754 -0.9040 C 0 0 0 0 0 0 -4.6783 6.2162 0.0339 C 0 0 0 0 0 0 -3.7807 7.0244 0.2628 O 0 0 0 0 0 0 -4.5064 4.8933 -0.1084 N 0 0 0 0 0 0 -3.3173 4.1138 -0.1368 C 0 0 0 0 0 0 -2.0111 4.6583 -0.1702 C 0 0 0 0 0 0 -0.8864 3.8125 -0.2026 C 0 0 0 0 0 0 -1.0386 2.4061 -0.2070 C 0 0 0 0 0 0 -2.3466 1.8667 -0.1838 C 0 0 0 0 0 0 -3.4731 2.7102 -0.1514 C 0 0 0 0 0 0 -5.0525 2.0047 -0.1358 Cl 0 0 0 0 0 0 0.1087 1.5474 -0.2352 N 0 0 0 0 0 0 0.2867 0.4889 0.5742 C 0 0 0 0 0 0 -0.4896 0.0918 1.4437 O 0 0 0 0 0 0 1.6133 -0.2142 0.3007 C 0 0 1 0 0 0 2.2411 -0.0860 1.1834 H 0 0 0 0 0 0 1.4452 -1.7313 0.0363 C 0 0 0 0 0 0 2.5426 -2.2801 -0.8515 C 0 0 0 0 0 0 3.0654 -1.5537 -1.8495 C 0 0 0 0 0 0 2.5853 -0.1470 -2.1408 C 0 0 0 0 0 0 2.2114 0.6222 -0.8488 C 0 0 1 0 0 0 3.1042 1.1279 -0.4789 H 0 0 0 0 0 0 1.1437 1.6876 -1.0819 C 0 0 0 0 0 0 1.2607 2.5398 -1.9629 O 0 0 0 0 0 0 -9.8241 7.8886 -0.1224 H 0 0 0 0 0 0 -8.1815 9.0210 1.3660 H 0 0 0 0 0 0 -5.8212 8.2508 1.4296 H 0 0 0 0 0 0 -6.7500 5.2226 -1.5144 H 0 0 0 0 0 0 -9.0977 5.9930 -1.5597 H 0 0 0 0 0 0 -5.3615 4.3633 -0.1785 H 0 0 0 0 0 0 -1.8391 5.7237 -0.1770 H 0 0 0 0 0 0 0.0970 4.2612 -0.2279 H 0 0 0 0 0 0 -2.5011 0.7973 -0.1884 H 0 0 0 0 0 0 1.4568 -2.2666 0.9868 H 0 0 0 0 0 0 0.4847 -1.9552 -0.4316 H 0 0 0 0 0 0 2.8545 -3.3035 -0.6930 H 0 0 0 0 0 0 3.8069 -1.9799 -2.5113 H 0 0 0 0 0 0 1.7414 -0.2112 -2.8302 H 0 0 0 0 0 0 3.3722 0.3944 -2.6678 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC01438262 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > 46.7329 > 7.5501e-05 > 1 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > ZINC01438262-984 $$$$ ZINC01438263 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.1206 1.9726 0.2134 C 0 0 0 0 0 0 1.4304 2.4859 0.2666 C 0 0 0 0 0 0 2.5179 1.6230 0.5076 C 0 0 0 0 0 0 2.3033 0.2349 0.6878 C 0 0 0 0 0 0 0.9834 -0.2666 0.6502 C 0 0 0 0 0 0 -0.1034 0.5967 0.4090 C 0 0 0 0 0 0 3.4477 -0.7005 0.9576 C 0 0 0 0 0 0 3.2892 -1.6899 1.6696 O 0 0 0 0 0 0 4.5788 -0.3909 0.3059 N 0 0 0 0 0 0 5.8632 -1.0001 0.3413 C 0 0 0 0 0 0 6.1387 -2.2408 0.9640 C 0 0 0 0 0 0 7.4414 -2.7739 0.9469 C 0 0 0 0 0 0 8.4990 -2.0851 0.3066 C 0 0 0 0 0 0 8.2153 -0.8481 -0.3207 C 0 0 0 0 0 0 6.9135 -0.3127 -0.3052 C 0 0 0 0 0 0 6.6169 1.2015 -1.0876 Cl 0 0 0 0 0 0 9.8268 -2.6278 0.2951 N 0 0 0 0 0 0 10.9545 -1.9097 0.4873 C 0 0 0 0 0 0 11.0436 -0.7317 0.8328 O 0 0 0 0 0 0 12.1689 -2.7757 0.1902 C 0 0 1 0 0 0 12.3837 -2.6152 -0.8687 H 0 0 0 0 0 0 13.4895 -2.6441 0.9616 C 0 0 0 0 0 0 14.3791 -3.8361 0.5917 C 0 0 0 0 0 0 13.9209 -4.9536 -0.0242 C 0 0 0 0 0 0 12.4497 -5.1805 -0.3887 C 0 0 0 0 0 0 11.6023 -4.1628 0.3875 C 0 0 2 0 0 0 11.6470 -4.4295 1.4458 H 0 0 0 0 0 0 10.1278 -3.9296 0.0965 C 0 0 0 0 0 0 9.3680 -4.8302 -0.2587 O 0 0 0 0 0 0 -0.7135 2.6351 0.0314 H 0 0 0 0 0 0 1.5997 3.5444 0.1293 H 0 0 0 0 0 0 3.5122 2.0422 0.5651 H 0 0 0 0 0 0 0.8050 -1.3217 0.8070 H 0 0 0 0 0 0 -1.1089 0.2022 0.3784 H 0 0 0 0 0 0 4.5202 0.4378 -0.2656 H 0 0 0 0 0 0 5.3690 -2.8122 1.4596 H 0 0 0 0 0 0 7.6133 -3.7241 1.4335 H 0 0 0 0 0 0 8.9941 -0.2910 -0.8212 H 0 0 0 0 0 0 13.9903 -1.7144 0.6883 H 0 0 0 0 0 0 13.3268 -2.6211 2.0400 H 0 0 0 0 0 0 15.4279 -3.7544 0.8425 H 0 0 0 0 0 0 14.6111 -5.7464 -0.2786 H 0 0 0 0 0 0 12.1567 -6.1952 -0.1157 H 0 0 0 0 0 0 12.3131 -5.0816 -1.4664 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC01438263 > 20_S_18_26_22_21 > 26_S_28_20_25_27 > 51.3836 > 6.16776e-05 > 1 > 20_S_18_26_22_21 > 26_S_28_20_25_27 > 20_S_18_26_22_21 > 26_S_28_20_25_27 > ZINC01438263-985 $$$$ ZINC01438264 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.1359 2.0004 0.5686 C 0 0 0 0 0 0 1.4277 2.4818 0.2836 C 0 0 0 0 0 0 2.4938 1.5787 0.1014 C 0 0 0 0 0 0 2.2766 0.1838 0.2130 C 0 0 0 0 0 0 0.9730 -0.2890 0.4816 C 0 0 0 0 0 0 -0.0924 0.6146 0.6639 C 0 0 0 0 0 0 3.3971 -0.7965 0.0106 C 0 0 0 0 0 0 3.1767 -1.9023 -0.4788 O 0 0 0 0 0 0 4.5859 -0.3785 0.4710 N 0 0 0 0 0 0 5.8663 -0.9951 0.4206 C 0 0 0 0 0 0 6.0894 -2.3345 0.0217 C 0 0 0 0 0 0 7.3926 -2.8665 0.0061 C 0 0 0 0 0 0 8.5031 -2.0777 0.3904 C 0 0 0 0 0 0 8.2722 -0.7410 0.7954 C 0 0 0 0 0 0 6.9702 -0.2064 0.8120 C 0 0 0 0 0 0 6.7395 1.4322 1.3167 Cl 0 0 0 0 0 0 9.8308 -2.6205 0.3686 N 0 0 0 0 0 0 10.1644 -3.8630 0.7804 C 0 0 0 0 0 0 9.4548 -4.6719 1.3776 O 0 0 0 0 0 0 11.6035 -4.1612 0.3890 C 0 0 2 0 0 0 11.5420 -4.6259 -0.5976 H 0 0 0 0 0 0 12.5371 -5.0194 1.2540 C 0 0 0 0 0 0 13.9605 -4.8801 0.7032 C 0 0 0 0 0 0 14.3410 -3.9054 -0.1589 C 0 0 0 0 0 0 13.4054 -2.7980 -0.6562 C 0 0 0 0 0 0 12.1727 -2.7673 0.2580 C 0 0 1 0 0 0 12.4935 -2.4092 1.2387 H 0 0 0 0 0 0 10.9249 -1.9629 -0.0725 C 0 0 0 0 0 0 10.9654 -0.8737 -0.6443 O 0 0 0 0 0 0 -0.6820 2.6931 0.7056 H 0 0 0 0 0 0 1.5990 3.5454 0.1977 H 0 0 0 0 0 0 3.4724 1.9699 -0.1374 H 0 0 0 0 0 0 0.7907 -1.3529 0.5487 H 0 0 0 0 0 0 -1.0851 0.2425 0.8728 H 0 0 0 0 0 0 4.5776 0.5448 0.8764 H 0 0 0 0 0 0 5.2790 -2.9830 -0.2735 H 0 0 0 0 0 0 7.5237 -3.8937 -0.3049 H 0 0 0 0 0 0 9.0924 -0.1057 1.0971 H 0 0 0 0 0 0 12.2285 -6.0648 1.2117 H 0 0 0 0 0 0 12.5111 -4.7148 2.3012 H 0 0 0 0 0 0 14.6816 -5.6160 1.0320 H 0 0 0 0 0 0 15.3575 -3.8829 -0.5274 H 0 0 0 0 0 0 13.1323 -2.9801 -1.6966 H 0 0 0 0 0 0 13.9216 -1.8378 -0.6189 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC01438264 > 20_R_18_26_22_21 > 26_R_28_20_25_27 > 51.3836 > 9.51652e-05 > 1 > 20_R_18_26_22_21 > 26_R_28_20_25_27 > 20_R_18_26_22_21 > 26_R_28_20_25_27 > ZINC01438264-986 $$$$ ZINC01438265 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -8.7989 7.5491 -0.0934 C 0 0 0 0 0 0 -7.8706 8.1895 0.7490 C 0 0 0 0 0 0 -6.5325 7.7504 0.7853 C 0 0 0 0 0 0 -6.1127 6.6621 -0.0112 C 0 0 0 0 0 0 -7.0490 6.0350 -0.8686 C 0 0 0 0 0 0 -8.3872 6.4748 -0.9046 C 0 0 0 0 0 0 -4.6786 6.2160 0.0335 C 0 0 0 0 0 0 -3.7811 7.0242 0.2624 O 0 0 0 0 0 0 -4.5066 4.8930 -0.1087 N 0 0 0 0 0 0 -3.3174 4.1137 -0.1370 C 0 0 0 0 0 0 -2.0113 4.6583 -0.1703 C 0 0 0 0 0 0 -0.8864 3.8126 -0.2026 C 0 0 0 0 0 0 -1.0386 2.4062 -0.2069 C 0 0 0 0 0 0 -2.3466 1.8667 -0.1838 C 0 0 0 0 0 0 -3.4731 2.7101 -0.1515 C 0 0 0 0 0 0 -5.0524 2.0045 -0.1359 Cl 0 0 0 0 0 0 0.1088 1.5476 -0.2350 N 0 0 0 0 0 0 1.1439 1.6879 -1.0816 C 0 0 0 0 0 0 1.2609 2.5400 -1.9627 O 0 0 0 0 0 0 2.2116 0.6226 -0.8484 C 0 0 2 0 0 0 3.1044 1.1284 -0.4785 H 0 0 0 0 0 0 2.5857 -0.1467 -2.1403 C 0 0 0 0 0 0 3.0659 -1.5533 -1.8490 C 0 0 0 0 0 0 2.5431 -2.2797 -0.8510 C 0 0 0 0 0 0 1.4456 -1.7310 0.0367 C 0 0 0 0 0 0 1.6135 -0.2138 0.3011 C 0 0 2 0 0 0 2.2413 -0.0856 1.1839 H 0 0 0 0 0 0 0.2869 0.4891 0.5745 C 0 0 0 0 0 0 -0.4895 0.0921 1.4439 O 0 0 0 0 0 0 -9.8245 7.8879 -0.1231 H 0 0 0 0 0 0 -8.1822 9.0206 1.3653 H 0 0 0 0 0 0 -5.8218 8.2506 1.4291 H 0 0 0 0 0 0 -6.7502 5.2221 -1.5148 H 0 0 0 0 0 0 -9.0979 5.9923 -1.5603 H 0 0 0 0 0 0 -5.3617 4.3630 -0.1788 H 0 0 0 0 0 0 -1.8393 5.7237 -0.1771 H 0 0 0 0 0 0 0.0969 4.2615 -0.2279 H 0 0 0 0 0 0 -2.5009 0.7973 -0.1884 H 0 0 0 0 0 0 1.7418 -0.2110 -2.8298 H 0 0 0 0 0 0 3.3725 0.3948 -2.6674 H 0 0 0 0 0 0 3.8075 -1.9795 -2.5107 H 0 0 0 0 0 0 2.8551 -3.3030 -0.6924 H 0 0 0 0 0 0 1.4572 -2.2662 0.9873 H 0 0 0 0 0 0 0.4851 -1.9550 -0.4311 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC01438265 > 20_R_18_26_22_21 > 26_S_28_20_25_27 > 46.7329 > 9.72698e-05 > 1 > 20_R_18_26_22_21 > 26_S_28_20_25_27 > 20_R_18_26_22_21 > 26_S_28_20_25_27 > ZINC01438265-987 $$$$ ZINC01440538 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.5758 -0.6734 -1.7034 C 0 0 0 0 0 0 0.4642 0.2887 -1.2445 C 0 0 0 0 0 0 0.1406 1.4518 -0.6669 N 0 0 0 0 0 0 1.2926 2.1530 -0.3321 C 0 0 0 0 0 0 1.3567 3.4195 0.2898 C 0 0 0 0 0 0 2.5962 4.0396 0.5625 C 0 0 0 0 0 0 3.7940 3.3890 0.2060 C 0 0 0 0 0 0 3.7655 2.1188 -0.3969 C 0 0 0 0 0 0 2.5236 1.5143 -0.6681 C 0 0 0 0 0 0 2.1930 -0.0368 -1.4308 S 0 0 0 0 0 0 5.3722 4.1957 0.4570 S 0 0 0 0 0 0 5.1521 5.4957 1.1049 O 0 0 0 0 0 0 6.3058 3.2062 1.0095 O 0 0 0 0 0 0 5.8658 4.4884 -1.1502 N 0 0 2 0 0 0 5.0525 5.3757 -1.9763 C 0 0 0 0 0 0 5.7903 6.6388 -2.4286 C 0 0 0 0 0 0 6.9877 7.0552 -1.7996 C 0 0 0 0 0 0 7.6444 8.2296 -2.2162 C 0 0 0 0 0 0 7.1088 9.0050 -3.2613 C 0 0 0 0 0 0 5.9120 8.6077 -3.8858 C 0 0 0 0 0 0 5.2547 7.4342 -3.4678 C 0 0 0 0 0 0 4.4967 4.5617 -3.1375 C 0 0 0 0 0 0 5.3608 4.0740 -4.1422 C 0 0 0 0 0 0 4.8540 3.2823 -5.1910 C 0 0 0 0 0 0 3.4821 2.9677 -5.2364 C 0 0 0 0 0 0 2.6162 3.4486 -4.2356 C 0 0 0 0 0 0 3.1217 4.2454 -3.1905 C 0 0 0 0 0 0 -1.2427 -0.1902 -2.4175 H 0 0 0 0 0 0 -0.1126 -1.5349 -2.1844 H 0 0 0 0 0 0 -1.1631 -1.0206 -0.8534 H 0 0 0 0 0 0 0.4324 3.9100 0.5547 H 0 0 0 0 0 0 2.6333 5.0138 1.0308 H 0 0 0 0 0 0 4.6899 1.6228 -0.6526 H 0 0 0 0 0 0 6.0116 3.5979 -1.6160 H 0 0 0 0 0 0 4.2131 5.7374 -1.3797 H 0 0 0 0 0 0 7.4109 6.4831 -0.9864 H 0 0 0 0 0 0 8.5584 8.5368 -1.7286 H 0 0 0 0 0 0 7.6128 9.9061 -3.5794 H 0 0 0 0 0 0 5.4962 9.2043 -4.6849 H 0 0 0 0 0 0 4.3349 7.1439 -3.9552 H 0 0 0 0 0 0 6.4146 4.3147 -4.1101 H 0 0 0 0 0 0 5.5181 2.9160 -5.9609 H 0 0 0 0 0 0 3.0937 2.3582 -6.0397 H 0 0 0 0 0 0 1.5638 3.2043 -4.2681 H 0 0 0 0 0 0 2.4482 4.6011 -2.4238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01440538 > -27.7113 > 8.74603e-05 > 1 > 14_S_11_15_34 > 14_S_11_15_34 > ZINC01440538-988 $$$$ ZINC01441762 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 3.6575 12.0012 5.8910 C 0 0 0 0 0 0 5.0101 11.7720 6.2234 C 0 0 0 0 0 0 5.6595 10.5908 5.8028 C 0 0 0 0 0 0 4.9657 9.6252 5.0457 C 0 0 0 0 0 0 3.6000 9.8780 4.7224 C 0 0 0 0 0 0 2.9427 11.0501 5.1349 C 0 0 0 0 0 0 3.2214 8.7660 3.9924 N 0 0 0 0 0 0 2.3293 8.5712 3.5679 H 0 0 0 0 0 0 4.2966 7.9591 3.9156 C 0 0 0 0 0 0 5.3884 8.4112 4.5302 N 0 0 0 0 0 0 4.2397 6.6577 3.1821 C 0 0 0 0 0 0 3.8677 6.9533 1.4243 S 0 0 0 0 0 0 3.9410 5.2582 0.7609 C 0 0 2 0 0 0 4.8197 4.7530 1.1632 H 0 0 0 0 0 0 3.9801 5.2296 -0.7741 C 0 0 0 0 0 0 2.8127 4.3230 -1.1339 C 0 0 0 0 0 0 2.5384 4.0324 -2.2971 O 0 0 0 0 0 0 2.1539 3.9304 -0.0388 N 0 0 0 0 0 0 2.7082 4.4167 1.0768 C 0 0 0 0 0 0 2.2962 4.2597 2.2263 O 0 0 0 0 0 0 1.0460 3.0445 -0.0531 C 0 0 0 0 0 0 -0.2547 3.5499 -0.2748 C 0 0 0 0 0 0 -1.3585 2.6756 -0.2872 C 0 0 0 0 0 0 -1.1672 1.2960 -0.0798 C 0 0 0 0 0 0 0.1290 0.7897 0.1379 C 0 0 0 0 0 0 1.2379 1.6576 0.1512 C 0 0 0 0 0 0 2.8175 1.0027 0.4097 Cl 0 0 0 0 0 0 3.1701 12.9099 6.2187 H 0 0 0 0 0 0 5.5532 12.5053 6.8038 H 0 0 0 0 0 0 6.6928 10.4103 6.0535 H 0 0 0 0 0 0 1.9086 11.2230 4.8798 H 0 0 0 0 0 0 3.4823 6.0248 3.6431 H 0 0 0 0 0 0 5.1986 6.1465 3.2753 H 0 0 0 0 0 0 3.8316 6.2127 -1.2212 H 0 0 0 0 0 0 4.9122 4.8102 -1.1529 H 0 0 0 0 0 0 -0.4115 4.6065 -0.4371 H 0 0 0 0 0 0 -2.3527 3.0635 -0.4574 H 0 0 0 0 0 0 -2.0138 0.6248 -0.0902 H 0 0 0 0 0 0 0.2762 -0.2689 0.2935 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 M END > ZINC01441762 > 13_R_12_19_15_14 > 10.4894 > 7.78349e-05 > 1 > 13_R_12_19_15_14 > 13_R_12_19_15_14 > ZINC01441762-989 $$$$ ZINC01441762 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 1.9093 10.0701 5.4021 C 0 0 0 0 0 0 2.9909 10.9701 5.5117 C 0 0 0 0 0 0 4.2685 10.6537 4.9989 C 0 0 0 0 0 0 4.4026 9.4123 4.3840 C 0 0 0 0 0 0 3.3211 8.5140 4.2765 C 0 0 0 0 0 0 2.0580 8.8138 4.7750 C 0 0 0 0 0 0 3.8089 7.3940 3.6138 N 0 0 0 0 0 0 3.2875 6.5546 3.3330 H 0 0 0 0 0 0 5.1261 7.5624 3.3169 C 0 0 0 0 0 0 5.9923 6.5706 2.5998 C 0 0 0 0 0 0 5.5582 6.5160 0.8316 S 0 0 0 0 0 0 4.8053 4.8592 0.6587 C 0 0 2 0 0 0 5.4219 4.1261 1.1804 H 0 0 0 0 0 0 4.6364 4.4271 -0.8056 C 0 0 0 0 0 0 3.1698 4.0247 -0.8840 C 0 0 0 0 0 0 2.6649 3.5735 -1.9082 O 0 0 0 0 0 0 2.5459 4.2568 0.2772 N 0 0 0 0 0 0 3.3800 4.7603 1.1919 C 0 0 0 0 0 0 3.0793 5.1683 2.3197 O 0 0 0 0 0 0 1.1746 3.9721 0.5204 C 0 0 0 0 0 0 0.1759 4.7623 -0.0941 C 0 0 0 0 0 0 -1.1855 4.4925 0.1426 C 0 0 0 0 0 0 -1.5569 3.4322 0.9907 C 0 0 0 0 0 0 -0.5661 2.6370 1.5980 C 0 0 0 0 0 0 0.7978 2.8987 1.3652 C 0 0 0 0 0 0 1.9829 1.8832 2.1109 Cl 0 0 0 0 0 0 0.9450 10.3518 5.8088 H 0 0 0 0 0 0 2.8330 11.9245 6.0005 H 0 0 0 0 0 0 5.0848 11.3572 5.0913 H 0 0 0 0 0 0 1.2218 8.1314 4.6965 H 0 0 0 0 0 0 5.8879 5.5857 3.0567 H 0 0 0 0 0 0 7.0399 6.8580 2.6971 H 0 0 0 0 0 0 4.8298 5.2344 -1.5126 H 0 0 0 0 0 0 5.2723 3.5794 -1.0626 H 0 0 0 0 0 0 0.4449 5.5714 -0.7581 H 0 0 0 0 0 0 -1.9474 5.0931 -0.3346 H 0 0 0 0 0 0 -2.6021 3.2201 1.1664 H 0 0 0 0 0 0 -0.8534 1.8152 2.2379 H 0 0 0 0 0 0 5.4960 8.7926 3.7790 N 0 3 0 0 0 0 6.4246 9.1845 3.6805 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 39 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC01441762 > 12_R_11_18_14_13 > 35.176 > 9.45638e-05 > 1 > 12_R_11_18_14_13 > 12_R_11_18_14_13 > ZINC01441762-990 $$$$ ZINC01441763 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.3736 1.0080 0.3039 C 0 0 0 0 0 0 -0.5415 -0.1049 0.0123 O 0 0 0 0 0 0 0.1914 -0.6549 1.0410 C 0 0 0 0 0 0 0.1744 -0.1827 2.3758 C 0 0 0 0 0 0 0.9579 -0.8074 3.3650 C 0 0 0 0 0 0 1.7779 -1.9159 3.0459 C 0 0 0 0 0 0 1.7913 -2.3845 1.7110 C 0 0 0 0 0 0 1.0056 -1.7587 0.7252 C 0 0 0 0 0 0 2.5790 -2.5487 4.0519 N 0 0 0 0 0 0 2.6676 -3.8770 4.2349 C 0 0 0 0 0 0 2.0693 -4.7509 3.6088 O 0 0 0 0 0 0 3.6250 -4.2238 5.3640 C 0 0 0 0 0 0 4.0667 -2.8524 5.8825 C 0 0 2 0 0 0 3.6864 -2.6970 6.8926 H 0 0 0 0 0 0 3.3492 -1.8942 4.9369 C 0 0 0 0 0 0 3.5069 -0.6754 5.0175 O 0 0 0 0 0 0 5.8798 -2.6671 5.8907 S 0 0 0 0 0 0 6.0794 -1.1470 6.8735 C 0 0 0 0 0 0 7.5318 -0.8682 7.0922 C 0 0 0 0 0 0 8.3709 -0.6739 6.0571 N 0 0 0 0 0 0 8.1011 -0.7133 5.0876 H 0 0 0 0 0 0 9.6273 -0.4495 6.5899 C 0 0 0 0 0 0 10.8941 -0.1910 6.0381 C 0 0 0 0 0 0 11.9898 -0.0074 6.9058 C 0 0 0 0 0 0 11.8086 -0.0840 8.3036 C 0 0 0 0 0 0 10.5312 -0.3448 8.8458 C 0 0 0 0 0 0 9.4204 -0.5320 7.9984 C 0 0 0 0 0 0 8.0939 -0.7956 8.2975 N 0 0 0 0 0 0 -0.7919 1.8564 0.6666 H 0 0 0 0 0 0 -1.8838 1.3236 -0.6061 H 0 0 0 0 0 0 -2.1383 0.7522 1.0385 H 0 0 0 0 0 0 -0.4317 0.6603 2.6688 H 0 0 0 0 0 0 0.9226 -0.4205 4.3733 H 0 0 0 0 0 0 2.4010 -3.2306 1.4276 H 0 0 0 0 0 0 1.0253 -2.1304 -0.2887 H 0 0 0 0 0 0 4.4520 -4.8166 4.9722 H 0 0 0 0 0 0 3.1103 -4.8056 6.1287 H 0 0 0 0 0 0 5.6282 -0.2922 6.3710 H 0 0 0 0 0 0 5.5836 -1.2634 7.8379 H 0 0 0 0 0 0 11.0301 -0.1327 4.9692 H 0 0 0 0 0 0 12.9733 0.1928 6.5014 H 0 0 0 0 0 0 12.6532 0.0577 8.9640 H 0 0 0 0 0 0 10.3868 -0.4048 9.9129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 M END > ZINC01441763 > 13_R_17_15_12_14 > 22.9962 > 7.46186e-05 > 1 > 13_R_17_15_12_14 > 13_R_17_15_12_14 > ZINC01441763-991 $$$$ ZINC01441763 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.2670 1.6640 0.1672 C 0 0 0 0 0 0 1.9188 0.4039 0.1012 O 0 0 0 0 0 0 2.0920 -0.3017 1.2709 C 0 0 0 0 0 0 1.7788 0.1973 2.5584 C 0 0 0 0 0 0 1.9941 -0.5945 3.7030 C 0 0 0 0 0 0 2.5255 -1.9005 3.5858 C 0 0 0 0 0 0 2.8326 -2.3982 2.2985 C 0 0 0 0 0 0 2.6191 -1.6020 1.1580 C 0 0 0 0 0 0 2.7570 -2.7003 4.7480 N 0 0 0 0 0 0 2.3496 -3.9712 4.9000 C 0 0 0 0 0 0 1.7008 -4.6377 4.0983 O 0 0 0 0 0 0 2.8033 -4.5409 6.2366 C 0 0 0 0 0 0 3.5345 -3.3643 6.8959 C 0 0 2 0 0 0 2.9821 -3.0349 7.7767 H 0 0 0 0 0 0 3.4401 -2.2847 5.8226 C 0 0 0 0 0 0 4.0021 -1.1922 5.9644 O 0 0 0 0 0 0 5.2474 -3.7913 7.3768 S 0 0 0 0 0 0 5.7853 -2.3391 8.3352 C 0 0 0 0 0 0 6.8289 -1.5786 7.5722 C 0 0 0 0 0 0 6.5945 -0.7637 6.5081 N 0 0 0 0 0 0 5.6526 -0.6229 6.1253 H 0 0 0 0 0 0 7.7910 -0.2386 6.0347 C 0 0 0 0 0 0 8.0665 0.6250 4.9801 C 0 0 0 0 0 0 9.4235 0.9563 4.7744 C 0 0 0 0 0 0 10.4417 0.4331 5.5999 C 0 0 0 0 0 0 10.1481 -0.4452 6.6665 C 0 0 0 0 0 0 8.8070 -0.7642 6.8590 C 0 0 0 0 0 0 1.8493 2.3841 0.7432 H 0 0 0 0 0 0 1.1540 2.0634 -0.8407 H 0 0 0 0 0 0 0.2694 1.5756 0.5999 H 0 0 0 0 0 0 1.3693 1.1866 2.6933 H 0 0 0 0 0 0 1.7396 -0.1859 4.6702 H 0 0 0 0 0 0 3.2279 -3.3959 2.1682 H 0 0 0 0 0 0 2.8535 -1.9953 0.1792 H 0 0 0 0 0 0 3.4486 -5.4030 6.0647 H 0 0 0 0 0 0 1.9386 -4.8657 6.8162 H 0 0 0 0 0 0 4.9398 -1.6900 8.5668 H 0 0 0 0 0 0 6.1983 -2.6767 9.2864 H 0 0 0 0 0 0 7.2944 1.0304 4.3392 H 0 0 0 0 0 0 9.6917 1.6255 3.9651 H 0 0 0 0 0 0 11.4708 0.7128 5.4062 H 0 0 0 0 0 0 10.9426 -0.8381 7.2863 H 0 0 0 0 0 0 8.1763 -1.5876 7.7918 N 0 3 0 0 0 0 8.6335 -2.1268 8.5171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 43 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC01441763 > 13_R_17_15_12_14 > 48.0495 > 0.000114384 > 1 > 13_R_17_15_12_14 > 13_R_17_15_12_14 > ZINC01441763-992 $$$$ ZINC01441764 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 10.5083 8.5848 2.6314 C 0 0 0 0 0 0 9.9079 7.3037 2.7509 O 0 0 0 0 0 0 8.6019 7.1578 2.3375 C 0 0 0 0 0 0 8.0274 5.8804 2.4774 C 0 0 0 0 0 0 6.6982 5.6373 2.0840 C 0 0 0 0 0 0 5.9094 6.6757 1.5350 C 0 0 0 0 0 0 6.4864 7.9599 1.3925 C 0 0 0 0 0 0 7.8160 8.2001 1.7892 C 0 0 0 0 0 0 4.5554 6.4325 1.1335 N 0 0 0 0 0 0 3.5129 7.2205 1.4462 C 0 0 0 0 0 0 3.5439 8.2630 2.0991 O 0 0 0 0 0 0 2.2092 6.6711 0.8892 C 0 0 0 0 0 0 2.6539 5.4203 0.1260 C 0 0 1 0 0 0 2.4943 5.5619 -0.9433 H 0 0 0 0 0 0 4.1549 5.3840 0.3950 C 0 0 0 0 0 0 4.8621 4.4750 -0.0412 O 0 0 0 0 0 0 1.7670 3.9240 0.6697 S 0 0 0 0 0 0 2.2264 2.7435 -0.6388 C 0 0 0 0 0 0 1.4960 1.4536 -0.4424 C 0 0 0 0 0 0 1.6311 0.7373 0.6899 N 0 0 0 0 0 0 2.2019 1.0094 1.4735 H 0 0 0 0 0 0 0.8296 -0.3823 0.5600 C 0 0 0 0 0 0 0.5447 -1.4847 1.3842 C 0 0 0 0 0 0 -0.3481 -2.4708 0.9174 C 0 0 0 0 0 0 -0.9413 -2.3446 -0.3573 C 0 0 0 0 0 0 -0.6475 -1.2321 -1.1757 C 0 0 0 0 0 0 0.2419 -0.2332 -0.7308 C 0 0 0 0 0 0 0.6732 0.9288 -1.3488 N 0 0 0 0 0 0 10.5489 8.9103 1.5911 H 0 0 0 0 0 0 9.9770 9.3308 3.2241 H 0 0 0 0 0 0 11.5322 8.5381 3.0020 H 0 0 0 0 0 0 8.6173 5.0767 2.8929 H 0 0 0 0 0 0 6.2950 4.6426 2.2079 H 0 0 0 0 0 0 5.9133 8.7782 0.9805 H 0 0 0 0 0 0 8.2085 9.1971 1.6629 H 0 0 0 0 0 0 1.7396 7.4059 0.2352 H 0 0 0 0 0 0 1.5270 6.4477 1.7099 H 0 0 0 0 0 0 3.2980 2.5470 -0.6315 H 0 0 0 0 0 0 1.9729 3.1578 -1.6152 H 0 0 0 0 0 0 0.9995 -1.5791 2.3582 H 0 0 0 0 0 0 -0.5806 -3.3275 1.5360 H 0 0 0 0 0 0 -1.6254 -3.1045 -0.7098 H 0 0 0 0 0 0 -1.0980 -1.1303 -2.1504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 M END > ZINC01441764 > 13_S_17_15_12_14 > 23.0359 > 0.000190377 > 1 > 13_S_17_15_12_14 > 13_S_17_15_12_14 > ZINC01441764-993 $$$$ ZINC01441764 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 10.4229 6.2770 1.0516 C 0 0 0 0 0 0 9.4868 5.2156 1.1749 O 0 0 0 0 0 0 8.1530 5.5363 1.2940 C 0 0 0 0 0 0 7.2564 4.4664 1.4748 C 0 0 0 0 0 0 5.8740 4.6952 1.6057 C 0 0 0 0 0 0 5.3587 6.0113 1.5530 C 0 0 0 0 0 0 6.2572 7.0889 1.3760 C 0 0 0 0 0 0 7.6399 6.8553 1.2471 C 0 0 0 0 0 0 3.9549 6.2483 1.6786 N 0 0 0 0 0 0 3.3994 7.1122 2.5440 C 0 0 0 0 0 0 3.9887 7.8438 3.3352 O 0 0 0 0 0 0 1.8801 7.0873 2.4517 C 0 0 0 0 0 0 1.6109 6.1009 1.3085 C 0 0 1 0 0 0 1.1934 6.6386 0.4564 H 0 0 0 0 0 0 3.0160 5.6297 0.9496 C 0 0 0 0 0 0 3.1946 4.7485 0.1006 O 0 0 0 0 0 0 0.4733 4.7527 1.7913 S 0 0 0 0 0 0 0.0679 3.9748 0.1951 C 0 0 0 0 0 0 0.6834 2.6098 0.1118 C 0 0 0 0 0 0 0.0475 1.4122 0.2704 N 0 0 0 0 0 0 -0.9398 1.3118 0.4725 H 0 0 0 0 0 0 0.9666 0.3727 0.1273 C 0 0 0 0 0 0 0.8162 -1.0091 0.1987 C 0 0 0 0 0 0 1.9825 -1.7823 0.0059 C 0 0 0 0 0 0 3.2335 -1.1791 -0.2450 C 0 0 0 0 0 0 3.3732 0.2242 -0.3144 C 0 0 0 0 0 0 2.2170 0.9735 -0.1246 C 0 0 0 0 0 0 10.2519 6.8559 0.1431 H 0 0 0 0 0 0 10.3891 6.9415 1.9161 H 0 0 0 0 0 0 11.4299 5.8640 0.9936 H 0 0 0 0 0 0 7.6427 3.4588 1.5195 H 0 0 0 0 0 0 5.2204 3.8492 1.7544 H 0 0 0 0 0 0 5.8977 8.1079 1.3434 H 0 0 0 0 0 0 8.2878 7.7085 1.1161 H 0 0 0 0 0 0 1.5016 8.0863 2.2333 H 0 0 0 0 0 0 1.4640 6.7591 3.4047 H 0 0 0 0 0 0 0.4106 4.5919 -0.6366 H 0 0 0 0 0 0 -1.0161 3.8946 0.1069 H 0 0 0 0 0 0 -0.1333 -1.4897 0.3917 H 0 0 0 0 0 0 1.9201 -2.8635 0.0516 H 0 0 0 0 0 0 4.1041 -1.8090 -0.3868 H 0 0 0 0 0 0 4.3378 0.6750 -0.5077 H 0 0 0 0 0 0 1.9975 2.3459 -0.1234 N 0 3 0 0 0 0 2.6936 3.0920 -0.2338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 43 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC01441764 > 13_S_17_15_12_14 > 48.4259 > 0.000116838 > 1 > 13_S_17_15_12_14 > 13_S_17_15_12_14 > ZINC01441764-994 $$$$ ZINC01444708 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -8.9319 6.5368 3.2288 C 0 0 0 0 0 0 -8.0199 6.4898 2.0797 N 0 0 0 0 0 0 -8.4754 7.1993 0.8784 C 0 0 0 0 0 0 -6.8201 5.8295 2.1236 C 0 0 0 0 0 0 -6.2203 4.9921 3.4555 S 0 0 0 0 0 0 -6.2148 5.9712 0.9046 O 0 0 0 0 0 0 -4.9726 5.4263 0.6731 C 0 0 0 0 0 0 -3.8147 6.2149 0.8379 C 0 0 0 0 0 0 -2.5443 5.6756 0.5568 C 0 0 0 0 0 0 -2.4151 4.3450 0.1028 C 0 0 0 0 0 0 -3.5815 3.5721 -0.1065 C 0 0 0 0 0 0 -4.8525 4.1132 0.1701 C 0 0 0 0 0 0 -1.0525 3.7877 -0.1936 C 0 0 0 0 0 0 -0.1676 4.5133 -0.6428 O 0 0 0 0 0 0 -0.8948 2.4998 0.1551 N 0 0 0 0 0 0 0.2365 1.6528 0.0010 C 0 0 0 0 0 0 1.3005 1.9231 -0.8934 C 0 0 0 0 0 0 2.3803 1.0266 -1.0075 C 0 0 0 0 0 0 2.4086 -0.1525 -0.2373 C 0 0 0 0 0 0 3.4889 -1.0519 -0.3494 C 0 0 0 0 0 0 3.5096 -2.2299 0.4226 C 0 0 0 0 0 0 2.4512 -2.5120 1.3079 C 0 0 0 0 0 0 1.3697 -1.6167 1.4232 C 0 0 0 0 0 0 1.3441 -0.4353 0.6526 C 0 0 0 0 0 0 0.2646 0.4650 0.7637 C 0 0 0 0 0 0 -8.4456 7.0047 4.0861 H 0 0 0 0 0 0 -9.8385 7.1040 3.0188 H 0 0 0 0 0 0 -9.2366 5.5302 3.5190 H 0 0 0 0 0 0 -8.5634 6.5110 0.0365 H 0 0 0 0 0 0 -9.4482 7.6707 1.0177 H 0 0 0 0 0 0 -7.7684 7.9842 0.6053 H 0 0 0 0 0 0 -3.8984 7.2342 1.1859 H 0 0 0 0 0 0 -1.6610 6.2849 0.6923 H 0 0 0 0 0 0 -3.5140 2.5664 -0.4956 H 0 0 0 0 0 0 -5.7382 3.5176 0.0022 H 0 0 0 0 0 0 -1.6859 2.1031 0.6346 H 0 0 0 0 0 0 1.3096 2.8102 -1.5091 H 0 0 0 0 0 0 3.1850 1.2507 -1.6922 H 0 0 0 0 0 0 4.3048 -0.8426 -1.0259 H 0 0 0 0 0 0 4.3388 -2.9171 0.3354 H 0 0 0 0 0 0 2.4691 -3.4157 1.8998 H 0 0 0 0 0 0 0.5636 -1.8419 2.1060 H 0 0 0 0 0 0 -0.5413 0.2397 1.4465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 M END > ZINC01444708 > 34.7738 > 0.000145209 > 1 > ZINC01444708-995 $$$$ ZINC01454340 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.1668 -1.9575 5.8900 C 0 0 0 0 0 0 -1.1239 -1.9928 4.7036 C 0 0 0 0 0 0 -2.0829 -2.7615 4.7402 O 0 0 0 0 0 0 -0.8416 -1.0862 3.5527 C 0 0 0 0 0 0 -1.7089 -1.0988 2.4369 C 0 0 0 0 0 0 -1.4727 -0.2584 1.3318 C 0 0 0 0 0 0 -0.3546 0.5987 1.3167 C 0 0 0 0 0 0 0.5037 0.6348 2.4395 C 0 0 0 0 0 0 0.2667 -0.2062 3.5443 C 0 0 0 0 0 0 -0.1759 1.4481 0.1902 N 0 0 0 0 0 0 0.9595 1.8670 -0.4280 C 0 0 0 0 0 0 0.8877 3.2182 -1.3964 S 0 0 0 0 0 0 2.0884 1.1746 -0.0920 N 0 0 0 0 0 0 2.1683 -0.2744 -0.3271 C 0 0 0 0 0 0 2.9585 -0.5728 -1.6121 C 0 0 0 0 0 0 4.2768 0.0609 -1.5936 N 0 0 0 0 0 0 4.2353 1.4974 -1.3163 C 0 0 0 0 0 0 3.4151 1.8056 -0.0492 C 0 0 0 0 0 0 5.4168 -0.5941 -1.9202 C 0 0 0 0 0 0 6.4294 0.0485 -2.6696 C 0 0 0 0 0 0 7.6147 -0.6324 -3.0100 C 0 0 0 0 0 0 7.8044 -1.9658 -2.6024 C 0 0 0 0 0 0 6.8056 -2.6155 -1.8539 C 0 0 0 0 0 0 5.6201 -1.9337 -1.5161 C 0 0 0 0 0 0 0.8412 -2.2227 5.5729 H 0 0 0 0 0 0 -0.1522 -0.9640 6.3368 H 0 0 0 0 0 0 -0.4866 -2.6707 6.6495 H 0 0 0 0 0 0 -2.5664 -1.7582 2.4257 H 0 0 0 0 0 0 -2.1528 -0.2881 0.4924 H 0 0 0 0 0 0 1.3489 1.3079 2.4660 H 0 0 0 0 0 0 0.9488 -0.1562 4.3800 H 0 0 0 0 0 0 -1.0164 1.8645 -0.1796 H 0 0 0 0 0 0 2.6584 -0.7411 0.5278 H 0 0 0 0 0 0 1.1811 -0.7307 -0.4046 H 0 0 0 0 0 0 2.4116 -0.1874 -2.4741 H 0 0 0 0 0 0 3.0265 -1.6494 -1.7661 H 0 0 0 0 0 0 3.8064 2.0112 -2.1780 H 0 0 0 0 0 0 5.2412 1.8968 -1.1825 H 0 0 0 0 0 0 3.3464 2.8830 0.1075 H 0 0 0 0 0 0 3.9428 1.4140 0.8207 H 0 0 0 0 0 0 6.2996 1.0655 -3.0073 H 0 0 0 0 0 0 8.3763 -0.1298 -3.5878 H 0 0 0 0 0 0 8.7138 -2.4884 -2.8628 H 0 0 0 0 0 0 6.9484 -3.6371 -1.5338 H 0 0 0 0 0 0 4.8773 -2.4462 -0.9242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC01454340 > 36.2314 > 6.50262e-05 > 1 > ZINC01454340-996 $$$$ ZINC01460048 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 7.4930 6.0944 6.1351 C 0 0 0 0 0 0 6.4115 5.5368 5.4261 C 0 0 0 0 0 0 6.6441 4.8180 4.2372 C 0 0 0 0 0 0 7.9585 4.6588 3.7480 C 0 0 0 0 0 0 9.0396 5.2118 4.4666 C 0 0 0 0 0 0 8.8072 5.9306 5.6559 C 0 0 0 0 0 0 8.2157 3.8691 2.4773 C 0 0 0 0 0 0 7.1208 3.9486 1.5737 O 0 0 0 0 0 0 7.1828 3.2550 0.3833 C 0 0 0 0 0 0 8.3018 2.4741 -0.0045 C 0 0 0 0 0 0 8.3087 1.7868 -1.2325 C 0 0 0 0 0 0 7.1999 1.8690 -2.0914 C 0 0 0 0 0 0 6.0855 2.6408 -1.7193 C 0 0 0 0 0 0 6.0665 3.3341 -0.4877 C 0 0 0 0 0 0 4.8339 4.1665 -0.1200 C 0 0 1 0 0 0 4.9595 4.5672 0.8856 H 0 0 0 0 0 0 4.6910 5.3791 -1.0660 C 0 0 0 0 0 0 3.3831 6.1410 -0.8418 C 0 0 0 0 0 0 3.3283 7.3549 -1.0099 O 0 0 0 0 0 0 2.3014 5.4310 -0.4978 N 0 0 0 0 0 0 2.3089 4.0400 -0.2316 C 0 0 0 0 0 0 3.5357 3.3598 -0.0472 C 0 0 0 0 0 0 3.5241 1.9819 0.2639 C 0 0 0 0 0 0 2.3064 1.2839 0.3698 C 0 0 0 0 0 0 1.0801 1.9652 0.1531 C 0 0 0 0 0 0 1.0875 3.3445 -0.1281 C 0 0 0 0 0 0 -0.1270 1.3078 0.2271 O 0 0 0 0 0 0 -0.0279 -0.1110 0.1704 C 0 0 0 0 0 0 1.0868 -0.5856 1.1154 C 0 0 0 0 0 0 2.3342 -0.0561 0.6812 O 0 0 0 0 0 0 7.3144 6.6464 7.0467 H 0 0 0 0 0 0 5.4029 5.6597 5.7934 H 0 0 0 0 0 0 5.8108 4.3896 3.6987 H 0 0 0 0 0 0 10.0505 5.0885 4.1063 H 0 0 0 0 0 0 9.6372 6.3565 6.2009 H 0 0 0 0 0 0 8.3971 2.8311 2.7601 H 0 0 0 0 0 0 9.1169 4.2550 1.9982 H 0 0 0 0 0 0 9.1745 2.3836 0.6232 H 0 0 0 0 0 0 9.1672 1.1950 -1.5150 H 0 0 0 0 0 0 7.2026 1.3403 -3.0339 H 0 0 0 0 0 0 5.2335 2.6945 -2.3816 H 0 0 0 0 0 0 4.6884 5.0545 -2.1061 H 0 0 0 0 0 0 5.5389 6.0545 -0.9488 H 0 0 0 0 0 0 1.4300 5.9335 -0.4292 H 0 0 0 0 0 0 4.4481 1.4501 0.4380 H 0 0 0 0 0 0 0.1474 3.8560 -0.2725 H 0 0 0 0 0 0 -0.9846 -0.5438 0.4630 H 0 0 0 0 0 0 0.1710 -0.4283 -0.8544 H 0 0 0 0 0 0 0.8869 -0.2707 2.1407 H 0 0 0 0 0 0 1.1467 -1.6740 1.1170 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01460048 > 15_S_14_22_17_16 > 19.5448 > 7.57384e-05 > 1 > 15_S_14_22_17_16 > 15_S_14_22_17_16 > ZINC01460048-997 $$$$ ZINC01462271 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.6557 8.3921 -4.5789 C 0 0 0 0 0 0 -1.8463 9.2925 -3.6649 C 0 0 0 0 0 0 -0.9497 8.9738 -2.7219 C 0 0 0 0 0 0 -0.3617 10.1945 -2.2093 C 0 0 0 0 0 0 0.5346 10.2945 -1.3704 O 0 0 0 0 0 0 -0.9868 11.1971 -2.8697 N 0 0 0 0 0 0 -1.9134 10.6581 -3.7740 N 0 0 0 0 0 0 -3.1895 11.3688 -3.7758 C 0 0 0 0 0 0 -0.6232 12.5761 -2.8685 C 0 0 0 0 0 0 -0.5824 13.2994 -4.0827 C 0 0 0 0 0 0 -0.2431 14.6665 -4.0878 C 0 0 0 0 0 0 0.0560 15.3229 -2.8788 C 0 0 0 0 0 0 0.0163 14.6109 -1.6649 C 0 0 0 0 0 0 -0.3232 13.2439 -1.6589 C 0 0 0 0 0 0 -0.5245 7.7132 -2.2999 N 0 0 0 0 0 0 -1.2542 6.7313 -1.7179 C 0 0 0 0 0 0 -2.8717 6.8011 -1.2999 S 0 0 0 0 0 0 -0.4457 5.6750 -1.4830 N 0 0 0 0 0 0 -0.8390 4.4289 -0.8410 C 0 0 0 0 0 0 0.3334 3.4659 -0.7590 C 0 0 0 0 0 0 0.1735 2.2043 -0.1605 C 0 0 0 0 0 0 1.2797 1.3399 -0.1012 C 0 0 0 0 0 0 2.5014 1.7721 -0.6433 C 0 0 0 0 0 0 2.5664 3.0504 -1.2220 C 0 0 0 0 0 0 1.5099 3.8856 -1.2833 N 0 0 0 0 0 0 -2.0552 7.5405 -4.8993 H 0 0 0 0 0 0 -3.5372 8.0140 -4.0618 H 0 0 0 0 0 0 -2.9849 8.9274 -5.4694 H 0 0 0 0 0 0 -3.1509 12.2300 -4.4426 H 0 0 0 0 0 0 -3.9995 10.7237 -4.1172 H 0 0 0 0 0 0 -3.4488 11.7202 -2.7759 H 0 0 0 0 0 0 -0.8019 12.8042 -5.0175 H 0 0 0 0 0 0 -0.2091 15.2107 -5.0205 H 0 0 0 0 0 0 0.3186 16.3712 -2.8823 H 0 0 0 0 0 0 0.2478 15.1116 -0.7359 H 0 0 0 0 0 0 -0.3504 12.7101 -0.7194 H 0 0 0 0 0 0 0.4782 7.6262 -2.2498 H 0 0 0 0 0 0 0.5282 5.6741 -1.7601 H 0 0 0 0 0 0 -1.6471 3.9596 -1.4037 H 0 0 0 0 0 0 -1.2069 4.6302 0.1660 H 0 0 0 0 0 0 -0.7806 1.9030 0.2477 H 0 0 0 0 0 0 1.1926 0.3632 0.3521 H 0 0 0 0 0 0 3.3748 1.1378 -0.6172 H 0 0 0 0 0 0 3.4905 3.4129 -1.6475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 M END > ZINC01462271 > -28.9833 > 9.93021e-05 > 1 > ZINC01462271-998 $$$$ ZINC01466556 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.1741 -3.8916 1.4595 C 0 0 0 0 0 0 -1.9823 -2.9632 1.1451 C 0 0 0 0 0 0 -1.1586 -2.7742 2.4364 C 0 0 0 0 0 0 -1.0967 -3.4711 -0.0423 C 0 0 1 0 0 0 -0.7270 -4.4533 0.2605 H 0 0 0 0 0 0 -1.8749 -3.6750 -1.3590 C 0 0 0 0 0 0 -1.9070 -2.7750 -2.1961 O 0 0 0 0 0 0 -2.4686 -4.8685 -1.5101 N 0 0 0 0 0 0 -3.2855 -5.3527 -2.5676 C 0 0 0 0 0 0 -3.3034 -4.7947 -3.8695 C 0 0 0 0 0 0 -4.1322 -5.3445 -4.8669 C 0 0 0 0 0 0 -4.9435 -6.4578 -4.5786 C 0 0 0 0 0 0 -4.9219 -7.0245 -3.2903 C 0 0 0 0 0 0 -4.0951 -6.4779 -2.2901 C 0 0 0 0 0 0 -4.0844 -7.1976 -0.7170 Cl 0 0 0 0 0 0 0.0832 -2.6233 -0.3312 N 0 0 0 0 0 0 0.1321 -1.2614 -0.3500 C 0 0 0 0 0 0 -0.7286 -0.4456 -0.0221 O 0 0 0 0 0 0 1.4823 -0.8924 -0.8423 C 0 0 0 0 0 0 2.0677 0.3708 -1.0287 C 0 0 0 0 0 0 3.3945 0.3955 -1.5236 C 0 0 0 0 0 0 4.0856 -0.8118 -1.8138 C 0 0 0 0 0 0 3.4641 -2.0688 -1.6151 C 0 0 0 0 0 0 2.1489 -2.0553 -1.1219 C 0 0 0 0 0 0 1.2278 -3.1732 -0.8105 C 0 0 0 0 0 0 1.4877 -4.3668 -0.9686 O 0 0 0 0 0 0 -2.8474 -4.9090 1.6771 H 0 0 0 0 0 0 -3.7291 -3.5343 2.3279 H 0 0 0 0 0 0 -3.8897 -3.9329 0.6379 H 0 0 0 0 0 0 -2.4216 -2.0009 0.8792 H 0 0 0 0 0 0 -0.3720 -2.0293 2.3244 H 0 0 0 0 0 0 -1.7904 -2.4332 3.2574 H 0 0 0 0 0 0 -0.6887 -3.7073 2.7490 H 0 0 0 0 0 0 -2.4070 -5.4876 -0.7155 H 0 0 0 0 0 0 -2.6855 -3.9487 -4.1300 H 0 0 0 0 0 0 -4.1414 -4.9095 -5.8563 H 0 0 0 0 0 0 -5.5786 -6.8783 -5.3451 H 0 0 0 0 0 0 -5.5400 -7.8815 -3.0667 H 0 0 0 0 0 0 1.5229 1.2775 -0.8049 H 0 0 0 0 0 0 3.8861 1.3445 -1.6846 H 0 0 0 0 0 0 5.0969 -0.7701 -2.1928 H 0 0 0 0 0 0 3.9714 -2.9985 -1.8323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC01466556 > 4_S_16_6_2_5 > 6.94424 > 6.08202e-05 > 1 > 4_S_16_6_2_5 > 4_S_16_6_2_5 > ZINC01466556-999 $$$$ ZINC01466557 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.6330 -3.0827 -1.9419 C 0 0 0 0 0 0 -3.2001 -2.5138 -1.8715 C 0 0 0 0 0 0 -3.2748 -0.9830 -2.0515 C 0 0 0 0 0 0 -2.4637 -2.9490 -0.5598 C 0 0 2 0 0 0 -3.0342 -2.5101 0.2618 H 0 0 0 0 0 0 -1.0243 -2.4058 -0.4422 C 0 0 0 0 0 0 -0.0777 -3.0963 -0.8151 O 0 0 0 0 0 0 -0.9017 -1.1818 0.0931 N 0 0 0 0 0 0 0.2598 -0.3886 0.2975 C 0 0 0 0 0 0 1.5757 -0.9118 0.3356 C 0 0 0 0 0 0 2.6736 -0.0581 0.5587 C 0 0 0 0 0 0 2.4700 1.3209 0.7528 C 0 0 0 0 0 0 1.1641 1.8457 0.7278 C 0 0 0 0 0 0 0.0636 0.9960 0.5048 C 0 0 0 0 0 0 -1.5307 1.6670 0.4843 Cl 0 0 0 0 0 0 -2.4231 -4.4131 -0.3386 N 0 0 0 0 0 0 -2.1846 -5.3789 -1.2702 C 0 0 0 0 0 0 -2.0745 -5.2744 -2.4912 O 0 0 0 0 0 0 -2.0917 -6.6640 -0.5343 C 0 0 0 0 0 0 -1.8851 -7.9700 -1.0088 C 0 0 0 0 0 0 -1.8420 -9.0038 -0.0417 C 0 0 0 0 0 0 -2.0013 -8.7145 1.3404 C 0 0 0 0 0 0 -2.2069 -7.3853 1.7841 C 0 0 0 0 0 0 -2.2453 -6.3861 0.7976 C 0 0 0 0 0 0 -2.4364 -4.9219 0.9197 C 0 0 0 0 0 0 -2.5790 -4.3150 1.9819 O 0 0 0 0 0 0 -5.2359 -2.7485 -1.0970 H 0 0 0 0 0 0 -5.1377 -2.7608 -2.8535 H 0 0 0 0 0 0 -4.6497 -4.1717 -1.9497 H 0 0 0 0 0 0 -2.6453 -2.8844 -2.7344 H 0 0 0 0 0 0 -2.2885 -0.5366 -2.1805 H 0 0 0 0 0 0 -3.8453 -0.7220 -2.9437 H 0 0 0 0 0 0 -3.7583 -0.4993 -1.2020 H 0 0 0 0 0 0 -1.7693 -0.7092 0.2990 H 0 0 0 0 0 0 1.7686 -1.9657 0.2031 H 0 0 0 0 0 0 3.6741 -0.4664 0.5826 H 0 0 0 0 0 0 3.3135 1.9743 0.9240 H 0 0 0 0 0 0 1.0038 2.9028 0.8807 H 0 0 0 0 0 0 -1.7627 -8.1679 -2.0647 H 0 0 0 0 0 0 -1.6837 -10.0248 -0.3591 H 0 0 0 0 0 0 -1.9629 -9.5183 2.0620 H 0 0 0 0 0 0 -2.3274 -7.1438 2.8310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC01466557 > 4_R_16_6_2_5 > 6.94424 > 8.94305e-05 > 1 > 4_R_16_6_2_5 > 4_R_16_6_2_5 > ZINC01466557-1000 $$$$ ZINC01466635 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.9347 1.7842 -0.8598 C 0 0 0 0 0 0 2.5280 1.1960 -0.9231 C 0 0 0 0 0 0 2.3150 -0.1793 -0.6366 C 0 0 0 0 0 0 1.0038 -0.7092 -0.7087 C 0 0 0 0 0 0 -0.0842 0.1154 -1.0436 C 0 0 0 0 0 0 0.1276 1.4751 -1.3259 C 0 0 0 0 0 0 1.4248 2.0166 -1.2734 C 0 0 0 0 0 0 1.6233 3.6903 -1.6597 Cl 0 0 0 0 0 0 3.4444 -0.9948 -0.3403 N 0 0 0 0 0 0 3.5090 -2.1408 0.3588 C 0 0 0 0 0 0 2.5381 -2.7022 0.8623 O 0 0 0 0 0 0 4.9119 -2.7636 0.5080 C 0 0 1 0 0 0 5.5049 -2.4227 -0.3434 H 0 0 0 0 0 0 5.6817 -2.2840 1.7837 C 0 0 0 0 0 0 7.0799 -2.9283 1.8883 C 0 0 0 0 0 0 5.8422 -0.7516 1.8562 C 0 0 0 0 0 0 4.7736 -4.2337 0.3908 N 0 0 0 0 0 0 4.4915 -5.1176 1.3894 C 0 0 0 0 0 0 4.4155 -4.9261 2.6023 O 0 0 0 0 0 0 4.2993 -6.4395 0.7435 C 0 0 0 0 0 0 4.0165 -7.6943 1.3084 C 0 0 0 0 0 0 3.8859 -8.7848 0.4143 C 0 0 0 0 0 0 4.0362 -8.5995 -0.9866 C 0 0 0 0 0 0 4.3201 -7.3196 -1.5224 C 0 0 0 0 0 0 4.4441 -6.2618 -0.6063 C 0 0 0 0 0 0 4.7287 -4.8253 -0.8300 C 0 0 0 0 0 0 4.8903 -4.3002 -1.9325 O 0 0 0 0 0 0 4.4735 1.5665 -1.7819 H 0 0 0 0 0 0 3.9294 2.8642 -0.7206 H 0 0 0 0 0 0 4.4979 1.3775 -0.0207 H 0 0 0 0 0 0 0.8083 -1.7547 -0.5206 H 0 0 0 0 0 0 -1.0802 -0.2998 -1.0920 H 0 0 0 0 0 0 -0.7073 2.1070 -1.5914 H 0 0 0 0 0 0 4.3326 -0.6271 -0.6391 H 0 0 0 0 0 0 5.1124 -2.5614 2.6718 H 0 0 0 0 0 0 7.6960 -2.6873 1.0214 H 0 0 0 0 0 0 7.6077 -2.5759 2.7752 H 0 0 0 0 0 0 7.0336 -4.0135 1.9693 H 0 0 0 0 0 0 4.8809 -0.2450 1.9476 H 0 0 0 0 0 0 6.4240 -0.4617 2.7322 H 0 0 0 0 0 0 6.3546 -0.3576 0.9782 H 0 0 0 0 0 0 3.9024 -7.8130 2.3770 H 0 0 0 0 0 0 3.6669 -9.7695 0.8025 H 0 0 0 0 0 0 3.9302 -9.4451 -1.6513 H 0 0 0 0 0 0 4.4351 -7.1570 -2.5850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC01466635 > 12_R_17_10_14_13 > 11.795 > 6.51102e-05 > 1 > 12_R_17_10_14_13 > 12_R_17_10_14_13 > ZINC01466635-1001 $$$$ ZINC01466636 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.4437 -7.2609 -2.4395 C 0 0 0 0 0 0 -3.7700 -6.5575 -2.7124 C 0 0 0 0 0 0 -4.0883 -5.3422 -2.0499 C 0 0 0 0 0 0 -5.3225 -4.7035 -2.3185 C 0 0 0 0 0 0 -6.2262 -5.2552 -3.2431 C 0 0 0 0 0 0 -5.9127 -6.4593 -3.8961 C 0 0 0 0 0 0 -4.6955 -7.1138 -3.6322 C 0 0 0 0 0 0 -4.3782 -8.6063 -4.4452 Cl 0 0 0 0 0 0 -3.1799 -4.8304 -1.0825 N 0 0 0 0 0 0 -2.9610 -3.5531 -0.7304 C 0 0 0 0 0 0 -3.5274 -2.5887 -1.2408 O 0 0 0 0 0 0 -1.8905 -3.3232 0.3538 C 0 0 2 0 0 0 -1.2649 -4.2177 0.3882 H 0 0 0 0 0 0 -2.4829 -3.1661 1.7926 C 0 0 0 0 0 0 -3.3359 -4.3767 2.2247 C 0 0 0 0 0 0 -1.3818 -2.9391 2.8495 C 0 0 0 0 0 0 -1.0333 -2.2008 -0.0901 N 0 0 0 0 0 0 -1.2374 -0.8702 0.1228 C 0 0 0 0 0 0 -2.0812 -0.3123 0.8229 O 0 0 0 0 0 0 -0.1985 -0.1528 -0.6571 C 0 0 0 0 0 0 0.0637 1.2225 -0.7713 C 0 0 0 0 0 0 1.1407 1.6023 -1.6091 C 0 0 0 0 0 0 1.9089 0.6236 -2.2956 C 0 0 0 0 0 0 1.6161 -0.7553 -2.1586 C 0 0 0 0 0 0 0.5426 -1.0952 -1.3187 C 0 0 0 0 0 0 -0.0196 -2.4195 -0.9658 C 0 0 0 0 0 0 0.3807 -3.4992 -1.4047 O 0 0 0 0 0 0 -2.5366 -7.9152 -1.5729 H 0 0 0 0 0 0 -2.1195 -7.8649 -3.2860 H 0 0 0 0 0 0 -1.6391 -6.5488 -2.2564 H 0 0 0 0 0 0 -5.5980 -3.7879 -1.8146 H 0 0 0 0 0 0 -7.1637 -4.7574 -3.4436 H 0 0 0 0 0 0 -6.6106 -6.8883 -4.6002 H 0 0 0 0 0 0 -2.5634 -5.5070 -0.6629 H 0 0 0 0 0 0 -3.1562 -2.3080 1.8118 H 0 0 0 0 0 0 -3.7064 -4.2498 3.2427 H 0 0 0 0 0 0 -4.2144 -4.5050 1.5915 H 0 0 0 0 0 0 -2.7622 -5.3035 2.1979 H 0 0 0 0 0 0 -0.8152 -2.0261 2.6714 H 0 0 0 0 0 0 -1.8117 -2.8453 3.8474 H 0 0 0 0 0 0 -0.6744 -3.7685 2.8729 H 0 0 0 0 0 0 -0.5356 1.9513 -0.2432 H 0 0 0 0 0 0 1.3790 2.6496 -1.7295 H 0 0 0 0 0 0 2.7249 0.9355 -2.9320 H 0 0 0 0 0 0 2.1863 -1.5150 -2.6749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC01466636 > 12_S_17_10_14_13 > 11.6201 > 0.000143259 > 1 > 12_S_17_10_14_13 > 12_S_17_10_14_13 > ZINC01466636-1002 $$$$ ZINC01467348 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.6156 4.4595 -8.4989 C 0 0 0 0 0 0 1.1215 4.8042 -7.1093 C 0 0 0 0 0 0 -0.0564 4.2155 -6.6087 C 0 0 0 0 0 0 -0.5143 4.5376 -5.3168 C 0 0 0 0 0 0 0.2013 5.4452 -4.5072 C 0 0 0 0 0 0 1.3771 6.0442 -5.0197 C 0 0 0 0 0 0 1.8339 5.7218 -6.3120 C 0 0 0 0 0 0 -0.3342 5.7338 -3.2234 N 0 0 0 0 0 0 0.2672 6.2693 -2.1454 C 0 0 0 0 0 0 1.4609 6.5575 -2.0865 O 0 0 0 0 0 0 -0.6500 6.3986 -1.0163 C 0 0 0 0 0 0 -1.7720 7.1737 -1.0755 C 0 0 0 0 0 0 -2.5902 7.3191 0.0428 N 0 0 0 0 0 0 -2.2599 6.7729 1.2743 C 0 0 0 0 0 0 -2.9069 6.9147 2.4164 N 0 0 0 0 0 0 -2.0874 6.1734 3.2278 C 0 0 0 0 0 0 -1.0232 5.6199 2.6415 N 0 0 0 0 0 0 -1.1677 6.0187 1.3566 N 0 0 0 0 0 0 -0.2496 5.6761 0.2785 C 0 0 1 0 0 0 0.7312 6.0545 0.5708 H 0 0 0 0 0 0 -0.1675 4.1608 0.0959 C 0 0 0 0 0 0 1.0823 3.5073 0.1577 C 0 0 0 0 0 0 1.1648 2.1142 -0.0339 C 0 0 0 0 0 0 -0.0004 1.3666 -0.2883 C 0 0 0 0 0 0 -1.2494 2.0126 -0.3527 C 0 0 0 0 0 0 -1.3338 3.4057 -0.1635 C 0 0 0 0 0 0 0.1010 -0.3387 -0.5246 Cl 0 0 0 0 0 0 -2.2357 7.9843 -2.2795 C 0 0 0 0 0 0 1.1948 5.1500 -9.2301 H 0 0 0 0 0 0 2.7029 4.5232 -8.5519 H 0 0 0 0 0 0 1.3255 3.4456 -8.7759 H 0 0 0 0 0 0 -0.6132 3.5137 -7.2127 H 0 0 0 0 0 0 -1.4181 4.0715 -4.9527 H 0 0 0 0 0 0 1.9435 6.7598 -4.4426 H 0 0 0 0 0 0 2.7349 6.1860 -6.6864 H 0 0 0 0 0 0 -1.2917 5.4605 -3.0761 H 0 0 0 0 0 0 -3.4055 7.9140 0.0222 H 0 0 0 0 0 0 -2.2797 6.0416 4.2829 H 0 0 0 0 0 0 1.9845 4.0723 0.3455 H 0 0 0 0 0 0 2.1229 1.6177 0.0124 H 0 0 0 0 0 0 -2.1418 1.4356 -0.5456 H 0 0 0 0 0 0 -2.2975 3.8919 -0.2121 H 0 0 0 0 0 0 -2.5781 7.3320 -3.0833 H 0 0 0 0 0 0 -3.0595 8.6536 -2.0279 H 0 0 0 0 0 0 -1.4226 8.6027 -2.6637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01467348 > 19_S_18_11_21_20 > 27.8433 > 0.000110404 > 1 > 19_S_18_11_21_20 > 19_S_18_11_21_20 > ZINC01467348-1003 $$$$ ZINC01467349 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.1287 6.3040 7.8396 C 0 0 0 0 0 0 -0.5212 5.7443 6.5913 C 0 0 0 0 0 0 -1.5144 6.4830 5.9183 C 0 0 0 0 0 0 -2.1205 5.9653 4.7575 C 0 0 0 0 0 0 -1.7335 4.7007 4.2525 C 0 0 0 0 0 0 -0.7478 3.9607 4.9397 C 0 0 0 0 0 0 -0.1421 4.4795 6.1001 C 0 0 0 0 0 0 -2.3113 4.1023 3.1009 N 0 0 0 0 0 0 -2.9954 4.6718 2.0919 C 0 0 0 0 0 0 -3.1890 5.8805 1.9781 O 0 0 0 0 0 0 -3.4191 3.6903 1.0969 C 0 0 0 0 0 0 -4.2584 2.6586 1.4042 C 0 0 0 0 0 0 -4.6875 1.7777 0.4137 N 0 0 0 0 0 0 -4.3673 1.9591 -0.9236 C 0 0 0 0 0 0 -4.7832 1.2460 -1.9540 N 0 0 0 0 0 0 -4.1494 1.9247 -2.9625 C 0 0 0 0 0 0 -3.4051 2.9693 -2.5916 N 0 0 0 0 0 0 -3.5554 2.9615 -1.2468 N 0 0 0 0 0 0 -2.9331 3.9188 -0.3420 C 0 0 2 0 0 0 -3.2784 4.9079 -0.6474 H 0 0 0 0 0 0 -1.4100 3.8630 -0.4558 C 0 0 0 0 0 0 -0.7186 2.6500 -0.2361 C 0 0 0 0 0 0 0.6867 2.6091 -0.3208 C 0 0 0 0 0 0 1.4094 3.7792 -0.6208 C 0 0 0 0 0 0 0.7263 4.9908 -0.8369 C 0 0 0 0 0 0 -0.6793 5.0334 -0.7547 C 0 0 0 0 0 0 3.1303 3.7276 -0.7196 Cl 0 0 0 0 0 0 -4.8535 2.3692 2.7767 C 0 0 0 0 0 0 1.1494 5.9358 7.9468 H 0 0 0 0 0 0 0.1675 7.3932 7.8028 H 0 0 0 0 0 0 -0.4381 6.0099 8.7232 H 0 0 0 0 0 0 -1.8196 7.4511 6.2883 H 0 0 0 0 0 0 -2.8854 6.5555 4.2753 H 0 0 0 0 0 0 -0.4390 2.9904 4.5797 H 0 0 0 0 0 0 0.6154 3.9022 6.6103 H 0 0 0 0 0 0 -2.1529 3.1139 2.9940 H 0 0 0 0 0 0 -5.3328 1.0296 0.6211 H 0 0 0 0 0 0 -4.2431 1.6419 -4.0012 H 0 0 0 0 0 0 -1.2645 1.7459 -0.0081 H 0 0 0 0 0 0 1.2139 1.6806 -0.1581 H 0 0 0 0 0 0 1.2823 5.8885 -1.0641 H 0 0 0 0 0 0 -1.1929 5.9708 -0.9157 H 0 0 0 0 0 0 -5.6254 1.5996 2.7327 H 0 0 0 0 0 0 -4.0874 2.0245 3.4718 H 0 0 0 0 0 0 -5.3148 3.2662 3.1934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01467349 > 19_R_18_11_21_20 > 27.8433 > 0.000115681 > 1 > 19_R_18_11_21_20 > 19_R_18_11_21_20 > ZINC01467349-1004 $$$$ ZINC01467350 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.6083 4.6088 -8.4989 C 0 0 0 0 0 0 1.1149 4.9557 -7.1095 C 0 0 0 0 0 0 -0.0701 4.3781 -6.6127 C 0 0 0 0 0 0 -0.5274 4.7021 -5.3211 C 0 0 0 0 0 0 0.1959 5.6006 -4.5080 C 0 0 0 0 0 0 1.3789 6.1885 -5.0168 C 0 0 0 0 0 0 1.8351 5.8641 -6.3089 C 0 0 0 0 0 0 -0.3391 5.8915 -3.2245 N 0 0 0 0 0 0 0.2648 6.4200 -2.1445 C 0 0 0 0 0 0 1.4608 6.6981 -2.0832 O 0 0 0 0 0 0 -0.6524 6.5535 -1.0157 C 0 0 0 0 0 0 -1.7728 7.3310 -1.0758 C 0 0 0 0 0 0 -2.5912 7.4788 0.0420 N 0 0 0 0 0 0 -2.2641 6.9306 1.2734 C 0 0 0 0 0 0 -2.9130 7.0720 2.4145 N 0 0 0 0 0 0 -2.0966 6.3279 3.2264 C 0 0 0 0 0 0 -1.0326 5.7726 2.6412 N 0 0 0 0 0 0 -1.1739 6.1738 1.3566 N 0 0 0 0 0 0 -0.2540 5.8314 0.2801 C 0 0 1 0 0 0 0.7260 6.2110 0.5738 H 0 0 0 0 0 0 -0.1694 4.3160 0.0987 C 0 0 0 0 0 0 1.0814 3.6646 0.1620 C 0 0 0 0 0 0 1.1661 2.2714 -0.0282 C 0 0 0 0 0 0 0.0022 1.5222 -0.2828 C 0 0 0 0 0 0 -1.2477 2.1658 -0.3487 C 0 0 0 0 0 0 -1.3345 3.5590 -0.1609 C 0 0 0 0 0 0 0.1169 -0.3586 -0.5422 Br 0 0 0 0 0 0 -2.2344 8.1420 -2.2803 C 0 0 0 0 0 0 1.1958 5.3049 -9.2295 H 0 0 0 0 0 0 2.6963 4.6618 -8.5496 H 0 0 0 0 0 0 1.3087 3.5983 -8.7785 H 0 0 0 0 0 0 -0.6329 3.6835 -7.2194 H 0 0 0 0 0 0 -1.4367 4.2447 -4.9600 H 0 0 0 0 0 0 1.9516 6.8969 -4.4372 H 0 0 0 0 0 0 2.7415 6.3197 -6.6804 H 0 0 0 0 0 0 -1.2996 5.6272 -3.0798 H 0 0 0 0 0 0 -3.4052 8.0755 0.0207 H 0 0 0 0 0 0 -2.2912 6.1950 4.2810 H 0 0 0 0 0 0 1.9826 4.2311 0.3498 H 0 0 0 0 0 0 2.1243 1.7753 0.0188 H 0 0 0 0 0 0 -2.1382 1.5863 -0.5419 H 0 0 0 0 0 0 -2.2988 4.0437 -0.2107 H 0 0 0 0 0 0 -2.5807 7.4904 -3.0829 H 0 0 0 0 0 0 -3.0550 8.8152 -2.0285 H 0 0 0 0 0 0 -1.4193 8.7566 -2.6663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01467350 > 19_S_18_11_21_20 > 27.7356 > 0.000107148 > 1 > 19_S_18_11_21_20 > 19_S_18_11_21_20 > ZINC01467350-1005 $$$$ ZINC01467351 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.1277 6.3057 7.8387 C 0 0 0 0 0 0 -0.5234 5.7462 6.5908 C 0 0 0 0 0 0 -1.5025 6.4939 5.9071 C 0 0 0 0 0 0 -2.1095 5.9765 4.7467 C 0 0 0 0 0 0 -1.7376 4.7030 4.2528 C 0 0 0 0 0 0 -0.7661 3.9542 4.9507 C 0 0 0 0 0 0 -0.1594 4.4727 6.1107 C 0 0 0 0 0 0 -2.3171 4.1044 3.1021 N 0 0 0 0 0 0 -2.9892 4.6757 2.0860 C 0 0 0 0 0 0 -3.1674 5.8860 1.9638 O 0 0 0 0 0 0 -3.4186 3.6937 1.0939 C 0 0 0 0 0 0 -4.2654 2.6687 1.4030 C 0 0 0 0 0 0 -4.6981 1.7870 0.4148 N 0 0 0 0 0 0 -4.3717 1.9595 -0.9221 C 0 0 0 0 0 0 -4.7876 1.2435 -1.9504 N 0 0 0 0 0 0 -4.1457 1.9129 -2.9598 C 0 0 0 0 0 0 -3.3962 2.9547 -2.5913 N 0 0 0 0 0 0 -3.5522 2.9551 -1.2472 N 0 0 0 0 0 0 -2.9285 3.9140 -0.3450 C 0 0 2 0 0 0 -3.2700 4.9028 -0.6553 H 0 0 0 0 0 0 -1.4052 3.8533 -0.4559 C 0 0 0 0 0 0 -0.7179 2.6389 -0.2312 C 0 0 0 0 0 0 0.6874 2.5937 -0.3135 C 0 0 0 0 0 0 1.4137 3.7607 -0.6161 C 0 0 0 0 0 0 0.7349 4.9735 -0.8372 C 0 0 0 0 0 0 -0.6707 5.0206 -0.7575 C 0 0 0 0 0 0 3.3118 3.6976 -0.7212 Br 0 0 0 0 0 0 -4.8657 2.3880 2.7752 C 0 0 0 0 0 0 1.1427 5.9243 7.9538 H 0 0 0 0 0 0 0.1816 7.3939 7.7945 H 0 0 0 0 0 0 -0.4477 6.0256 8.7213 H 0 0 0 0 0 0 -1.7960 7.4688 6.2686 H 0 0 0 0 0 0 -2.8634 6.5739 4.2563 H 0 0 0 0 0 0 -0.4690 2.9770 4.5994 H 0 0 0 0 0 0 0.5871 3.8886 6.6292 H 0 0 0 0 0 0 -2.1714 3.1133 3.0030 H 0 0 0 0 0 0 -5.3487 1.0438 0.6235 H 0 0 0 0 0 0 -4.2369 1.6252 -3.9974 H 0 0 0 0 0 0 -1.2668 1.7372 -0.0011 H 0 0 0 0 0 0 1.2127 1.6649 -0.1470 H 0 0 0 0 0 0 1.2950 5.8681 -1.0663 H 0 0 0 0 0 0 -1.1812 5.9590 -0.9222 H 0 0 0 0 0 0 -5.6445 1.6254 2.7314 H 0 0 0 0 0 0 -4.1042 2.0380 3.4726 H 0 0 0 0 0 0 -5.3199 3.2901 3.1888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01467351 > 19_R_18_11_21_20 > 27.7356 > 5.97704e-05 > 1 > 19_R_18_11_21_20 > 19_R_18_11_21_20 > ZINC01467351-1006 $$$$ ZINC01468122 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -8.0847 2.4856 -1.6618 C 0 0 0 0 0 0 -8.6534 1.3210 -0.8674 C 0 0 0 0 0 0 -9.5753 0.4537 -1.4912 C 0 0 0 0 0 0 -10.1185 -0.6357 -0.7865 C 0 0 0 0 0 0 -9.7445 -0.8614 0.5499 C 0 0 0 0 0 0 -8.8260 -0.0017 1.1805 C 0 0 0 0 0 0 -8.2648 1.0917 0.4768 C 0 0 0 0 0 0 -7.3471 2.0033 1.0675 N 0 0 0 0 0 0 -6.5590 1.8630 2.1484 C 0 0 0 0 0 0 -6.5371 0.8741 2.8742 O 0 0 0 0 0 0 -5.6223 3.0232 2.4739 C 0 0 0 0 0 0 -5.8016 4.4822 1.4020 S 0 0 0 0 0 0 -4.1623 5.1184 1.3911 C 0 0 0 0 0 0 -3.8733 6.2111 2.1065 N 0 0 0 0 0 0 -2.1993 6.5284 1.9256 S 0 0 0 0 0 0 -1.8979 5.1665 0.8718 C 0 0 0 0 0 0 -3.1257 4.5590 0.7269 N 0 0 0 0 0 0 -3.0070 3.5148 -0.0722 C 0 0 0 0 0 0 -3.9179 2.5612 -0.5733 C 0 0 0 0 0 0 -3.3922 1.5600 -1.4246 C 0 0 0 0 0 0 -2.0132 1.5191 -1.7657 C 0 0 0 0 0 0 -1.1032 2.4825 -1.2696 C 0 0 0 0 0 0 -1.6249 3.4732 -0.4239 C 0 0 0 0 0 0 -0.9606 4.5348 0.1937 N 0 0 0 0 0 0 -7.0014 2.3968 -1.7465 H 0 0 0 0 0 0 -8.4940 2.5146 -2.6720 H 0 0 0 0 0 0 -8.3242 3.4337 -1.1798 H 0 0 0 0 0 0 -9.8724 0.6173 -2.5170 H 0 0 0 0 0 0 -10.8234 -1.2968 -1.2698 H 0 0 0 0 0 0 -10.1630 -1.6941 1.0961 H 0 0 0 0 0 0 -8.5735 -0.1999 2.2112 H 0 0 0 0 0 0 -7.2192 2.8695 0.5686 H 0 0 0 0 0 0 -4.6004 2.6493 2.3923 H 0 0 0 0 0 0 -5.7632 3.3223 3.5125 H 0 0 0 0 0 0 -4.9697 2.5618 -0.3475 H 0 0 0 0 0 0 -4.0559 0.8074 -1.8257 H 0 0 0 0 0 0 -1.6500 0.7390 -2.4182 H 0 0 0 0 0 0 -0.0546 2.4635 -1.5247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 24 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 M END > ZINC01468122 > -7.24844 > 0.000121026 > 1 > ZINC01468122-1007 $$$$ ZINC01468122 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -8.6709 1.9434 -1.5206 C 0 0 0 0 0 0 -8.0122 1.0816 -0.4555 C 0 0 0 0 0 0 -8.0057 -0.3199 -0.6190 C 0 0 0 0 0 0 -7.4153 -1.1482 0.3525 C 0 0 0 0 0 0 -6.8346 -0.5790 1.4995 C 0 0 0 0 0 0 -6.8359 0.8177 1.6711 C 0 0 0 0 0 0 -7.4113 1.6613 0.6901 C 0 0 0 0 0 0 -7.4308 3.0776 0.8119 N 0 0 0 0 0 0 -6.5634 3.8754 1.4561 C 0 0 0 0 0 0 -5.6262 3.4791 2.1491 O 0 0 0 0 0 0 -6.6946 5.3689 1.1736 C 0 0 0 0 0 0 -5.5930 5.8519 -0.1888 S 0 0 0 0 0 0 -3.9998 5.4612 0.4559 C 0 0 0 0 0 0 -3.3651 6.3213 1.2713 N 0 0 0 0 0 0 -1.9235 5.5715 1.8465 S 0 0 0 0 0 0 -2.2243 4.1150 0.9521 C 0 0 0 0 0 0 -3.3518 4.2837 0.2666 N 0 0 0 0 0 0 -3.5926 3.1370 -0.4119 C 0 0 0 0 0 0 -4.6321 2.7872 -1.2743 C 0 0 0 0 0 0 -4.6133 1.4764 -1.7958 C 0 0 0 0 0 0 -3.5841 0.5661 -1.4769 C 0 0 0 0 0 0 -2.5199 0.9245 -0.6228 C 0 0 0 0 0 0 -2.5497 2.2153 -0.1022 C 0 0 0 0 0 0 -7.9681 2.6749 -1.9195 H 0 0 0 0 0 0 -9.0295 1.3391 -2.3547 H 0 0 0 0 0 0 -9.5297 2.4714 -1.1046 H 0 0 0 0 0 0 -8.4658 -0.7730 -1.4860 H 0 0 0 0 0 0 -7.4255 -2.2220 0.2271 H 0 0 0 0 0 0 -6.4012 -1.2155 2.2577 H 0 0 0 0 0 0 -6.4032 1.2202 2.5750 H 0 0 0 0 0 0 -8.1186 3.5473 0.2438 H 0 0 0 0 0 0 -6.4252 5.9304 2.0693 H 0 0 0 0 0 0 -7.7240 5.6309 0.9280 H 0 0 0 0 0 0 -5.4338 3.4618 -1.5337 H 0 0 0 0 0 0 -5.4146 1.1580 -2.4499 H 0 0 0 0 0 0 -3.6157 -0.4309 -1.8968 H 0 0 0 0 0 0 -1.7373 0.2174 -0.3858 H 0 0 0 0 0 0 -1.6798 2.9068 0.7794 N 0 3 0 0 0 0 -0.8359 2.5715 1.2258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC01468122 > 21.3386 > 0.00015757 > 1 > ZINC01468122-1008 $$$$ ZINC01468125 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -10.2470 -2.1695 0.4301 C 0 0 0 0 0 0 -9.6230 -0.9389 -0.1954 C 0 0 0 0 0 0 -9.8866 -0.6166 -1.5399 C 0 0 0 0 0 0 -9.3106 0.5311 -2.1135 C 0 0 0 0 0 0 -8.4649 1.3646 -1.3520 C 0 0 0 0 0 0 -8.1873 1.0425 0.0001 C 0 0 0 0 0 0 -8.7814 -0.1089 0.5717 C 0 0 0 0 0 0 -7.3448 1.9230 0.7329 N 0 0 0 0 0 0 -6.6428 1.7138 1.8609 C 0 0 0 0 0 0 -6.6544 0.6725 2.5099 O 0 0 0 0 0 0 -5.7649 2.8630 2.3491 C 0 0 0 0 0 0 -5.8718 4.3878 1.3624 S 0 0 0 0 0 0 -4.2467 5.0370 1.5342 C 0 0 0 0 0 0 -4.0355 6.0826 2.3413 N 0 0 0 0 0 0 -2.3568 6.4255 2.3269 S 0 0 0 0 0 0 -1.9468 5.1384 1.2171 C 0 0 0 0 0 0 -3.1490 4.5315 0.9273 N 0 0 0 0 0 0 -2.9474 3.5431 0.0755 C 0 0 0 0 0 0 -3.7984 2.6169 -0.5633 C 0 0 0 0 0 0 -3.1877 1.6784 -1.4289 C 0 0 0 0 0 0 -1.7841 1.6715 -1.6513 C 0 0 0 0 0 0 -0.9336 2.6079 -1.0170 C 0 0 0 0 0 0 -1.5398 3.5365 -0.1572 C 0 0 0 0 0 0 -0.9460 4.5608 0.5830 N 0 0 0 0 0 0 -7.8576 2.5941 -2.0078 C 0 0 0 0 0 0 -10.4696 -2.9236 -0.3252 H 0 0 0 0 0 0 -9.5719 -2.6160 1.1610 H 0 0 0 0 0 0 -11.1752 -1.9045 0.9368 H 0 0 0 0 0 0 -10.5327 -1.2454 -2.1357 H 0 0 0 0 0 0 -9.5239 0.7656 -3.1462 H 0 0 0 0 0 0 -8.6098 -0.3706 1.6049 H 0 0 0 0 0 0 -7.1979 2.8268 0.3124 H 0 0 0 0 0 0 -4.7324 2.5097 2.3407 H 0 0 0 0 0 0 -6.0088 3.0897 3.3869 H 0 0 0 0 0 0 -4.8657 2.5938 -0.4299 H 0 0 0 0 0 0 -3.8040 0.9483 -1.9337 H 0 0 0 0 0 0 -1.3554 0.9391 -2.3190 H 0 0 0 0 0 0 0.1332 2.6146 -1.1811 H 0 0 0 0 0 0 -6.7692 2.5303 -2.0036 H 0 0 0 0 0 0 -8.1791 2.6902 -3.0452 H 0 0 0 0 0 0 -8.1599 3.4997 -1.4817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 24 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01468125 > -7.69317 > 8.72137e-05 > 1 > ZINC01468125-1009 $$$$ ZINC01468125 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -6.8591 -1.9007 1.1987 C 0 0 0 0 0 0 -7.3214 -0.7170 0.3735 C 0 0 0 0 0 0 -7.8473 -0.9198 -0.9162 C 0 0 0 0 0 0 -8.3086 0.1753 -1.6682 C 0 0 0 0 0 0 -8.2404 1.4831 -1.1442 C 0 0 0 0 0 0 -7.6945 1.6979 0.1458 C 0 0 0 0 0 0 -7.2513 0.5867 0.9036 C 0 0 0 0 0 0 -7.6299 3.0333 0.6296 N 0 0 0 0 0 0 -6.7662 3.5660 1.5096 C 0 0 0 0 0 0 -5.9296 2.9280 2.1491 O 0 0 0 0 0 0 -6.7566 5.0892 1.5940 C 0 0 0 0 0 0 -5.5079 5.7739 0.4643 S 0 0 0 0 0 0 -4.0124 5.0809 1.0888 C 0 0 0 0 0 0 -3.3797 5.6516 2.1288 N 0 0 0 0 0 0 -2.0633 4.6404 2.5935 S 0 0 0 0 0 0 -2.4087 3.4779 1.3521 C 0 0 0 0 0 0 -3.4527 3.9220 0.6575 N 0 0 0 0 0 0 -3.7304 3.0011 -0.2955 C 0 0 0 0 0 0 -4.7147 2.9781 -1.2839 C 0 0 0 0 0 0 -4.7645 1.8330 -2.1066 C 0 0 0 0 0 0 -3.8526 0.7683 -1.9519 C 0 0 0 0 0 0 -2.8411 0.7997 -0.9689 C 0 0 0 0 0 0 -2.8036 1.9270 -0.1529 C 0 0 0 0 0 0 -8.7594 2.6398 -1.9830 C 0 0 0 0 0 0 -6.4599 -2.6900 0.5610 H 0 0 0 0 0 0 -6.0798 -1.6089 1.9031 H 0 0 0 0 0 0 -7.6956 -2.3107 1.7658 H 0 0 0 0 0 0 -7.9197 -1.9179 -1.3258 H 0 0 0 0 0 0 -8.7283 -0.0011 -2.6486 H 0 0 0 0 0 0 -6.8696 0.7145 1.9056 H 0 0 0 0 0 0 -8.2300 3.6894 0.1547 H 0 0 0 0 0 0 -6.5215 5.3924 2.6152 H 0 0 0 0 0 0 -7.7378 5.4999 1.3548 H 0 0 0 0 0 0 -5.4283 3.7761 -1.4226 H 0 0 0 0 0 0 -5.5300 1.7646 -2.8686 H 0 0 0 0 0 0 -3.9356 -0.0929 -2.6020 H 0 0 0 0 0 0 -2.1480 -0.0228 -0.8606 H 0 0 0 0 0 0 -7.9816 3.3874 -2.1393 H 0 0 0 0 0 0 -9.0947 2.3002 -2.9637 H 0 0 0 0 0 0 -9.6094 3.1142 -1.4915 H 0 0 0 0 0 0 -1.9579 2.2945 0.9249 N 0 3 0 0 0 0 -1.1891 1.7760 1.3295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 41 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC01468125 > 20.3699 > 0.00012496 > 1 > ZINC01468125-1010 $$$$ ZINC01468185 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -6.4294 1.5680 2.6498 C 0 0 0 0 0 0 -7.7639 1.1245 2.0766 C 0 0 0 0 0 0 -8.4966 0.1324 2.7597 C 0 0 0 0 0 0 -9.7181 -0.3342 2.2431 C 0 0 0 0 0 0 -10.2139 0.1849 1.0341 C 0 0 0 0 0 0 -9.4969 1.1810 0.3399 C 0 0 0 0 0 0 -8.2761 1.6684 0.8696 C 0 0 0 0 0 0 -7.5602 2.6494 0.1387 N 0 0 0 0 0 0 -7.4386 3.9379 0.4898 C 0 0 0 0 0 0 -7.7796 4.3899 1.5783 O 0 0 0 0 0 0 -6.7857 4.8756 -0.5209 C 0 0 0 0 0 0 -4.9991 5.0023 -0.2674 S 0 0 0 0 0 0 -4.8466 5.1932 1.4843 C 0 0 0 0 0 0 -5.3960 6.2503 2.0948 N 0 0 0 0 0 0 -5.0995 6.0943 3.7748 S 0 0 0 0 0 0 -4.1690 4.6207 3.6325 C 0 0 0 0 0 0 -4.1633 4.3421 2.2844 N 0 0 0 0 0 0 -3.4665 3.2438 2.0637 C 0 0 0 0 0 0 -3.1332 2.5197 0.8997 C 0 0 0 0 0 0 -2.3563 1.3498 1.0788 C 0 0 0 0 0 0 -1.9295 0.9260 2.3666 C 0 0 0 0 0 0 -2.2614 1.6588 3.5308 C 0 0 0 0 0 0 -3.0319 2.8179 3.3537 C 0 0 0 0 0 0 -3.4974 3.7151 4.3170 N 0 0 0 0 0 0 -10.0621 1.7276 -0.9599 C 0 0 0 0 0 0 -6.4998 2.5730 3.0654 H 0 0 0 0 0 0 -6.0907 0.9046 3.4454 H 0 0 0 0 0 0 -5.6649 1.5636 1.8750 H 0 0 0 0 0 0 -8.1200 -0.2807 3.6844 H 0 0 0 0 0 0 -10.2724 -1.0949 2.7735 H 0 0 0 0 0 0 -11.1515 -0.1861 0.6465 H 0 0 0 0 0 0 -7.2703 2.3858 -0.7889 H 0 0 0 0 0 0 -7.2233 5.8676 -0.4032 H 0 0 0 0 0 0 -6.9920 4.5525 -1.5407 H 0 0 0 0 0 0 -3.4357 2.8120 -0.0926 H 0 0 0 0 0 0 -2.0786 0.7648 0.2141 H 0 0 0 0 0 0 -1.3372 0.0282 2.4616 H 0 0 0 0 0 0 -1.9413 1.3483 4.5137 H 0 0 0 0 0 0 -9.3819 1.5265 -1.7873 H 0 0 0 0 0 0 -11.0238 1.2727 -1.1981 H 0 0 0 0 0 0 -10.2135 2.8047 -0.8833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 24 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01468185 > -17.934 > 0.00012226 > 1 > ZINC01468185-1011 $$$$ ZINC01468185 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -7.1845 -0.7867 0.5580 C 0 0 0 0 0 0 -8.2038 0.2360 1.0337 C 0 0 0 0 0 0 -9.1308 -0.1545 2.0219 C 0 0 0 0 0 0 -10.1270 0.7360 2.4586 C 0 0 0 0 0 0 -10.2107 2.0242 1.9024 C 0 0 0 0 0 0 -9.2889 2.4356 0.9183 C 0 0 0 0 0 0 -8.2649 1.5504 0.4972 C 0 0 0 0 0 0 -7.3631 1.9962 -0.5016 N 0 0 0 0 0 0 -6.0471 2.1902 -0.3304 C 0 0 0 0 0 0 -5.4332 1.8413 0.6795 O 0 0 0 0 0 0 -5.3063 2.9348 -1.4463 C 0 0 0 0 0 0 -4.0727 4.1238 -0.8237 S 0 0 0 0 0 0 -4.7942 4.7665 0.6506 C 0 0 0 0 0 0 -5.8684 5.5750 0.5982 N 0 0 0 0 0 0 -6.3745 5.9175 2.2115 S 0 0 0 0 0 0 -5.1116 4.9488 2.9046 C 0 0 0 0 0 0 -4.3898 4.4510 1.9057 N 0 0 0 0 0 0 -3.4275 3.6672 2.4458 C 0 0 0 0 0 0 -2.4276 2.9020 1.8442 C 0 0 0 0 0 0 -1.5740 2.1800 2.7048 C 0 0 0 0 0 0 -1.7214 2.2272 4.1071 C 0 0 0 0 0 0 -2.7336 2.9976 4.7176 C 0 0 0 0 0 0 -3.5743 3.7063 3.8635 C 0 0 0 0 0 0 -9.4190 3.8289 0.3250 C 0 0 0 0 0 0 -6.2371 -0.6501 1.0788 H 0 0 0 0 0 0 -7.5303 -1.8025 0.7510 H 0 0 0 0 0 0 -7.0088 -0.7022 -0.5142 H 0 0 0 0 0 0 -9.0927 -1.1500 2.4410 H 0 0 0 0 0 0 -10.8402 0.4225 3.2080 H 0 0 0 0 0 0 -10.9960 2.6896 2.2318 H 0 0 0 0 0 0 -7.7840 2.3813 -1.3328 H 0 0 0 0 0 0 -6.0204 3.4840 -2.0604 H 0 0 0 0 0 0 -4.8114 2.2123 -2.0953 H 0 0 0 0 0 0 -2.2972 2.8384 0.7739 H 0 0 0 0 0 0 -0.7894 1.5705 2.2752 H 0 0 0 0 0 0 -1.0441 1.6535 4.7265 H 0 0 0 0 0 0 -2.8403 3.0201 5.7931 H 0 0 0 0 0 0 -9.7020 3.7676 -0.7260 H 0 0 0 0 0 0 -10.1824 4.4116 0.8413 H 0 0 0 0 0 0 -8.4784 4.3730 0.4008 H 0 0 0 0 0 0 -4.6832 4.5568 4.1084 N 0 3 0 0 0 0 -5.1001 4.8095 4.9951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 41 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC01468185 > 20.5992 > 0.000152721 > 1 > ZINC01468185-1012 $$$$ ZINC01471245 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.3145 3.6888 -0.3319 C 0 0 0 0 0 0 1.3856 2.1678 -0.2584 C 0 0 0 0 0 0 2.5675 1.5304 -0.2278 C 0 0 0 0 0 0 2.6077 0.0934 -0.1358 C 0 0 0 0 0 0 1.4632 -0.6234 -0.0956 C 0 0 0 0 0 0 0.1552 0.0587 -0.0707 C 0 0 0 0 0 0 -0.9042 -0.5640 0.0416 O 0 0 0 0 0 0 0.1708 1.4265 -0.1918 N 0 0 0 0 0 0 -1.1290 2.1356 -0.1636 C 0 0 0 0 0 0 -1.7915 2.2014 1.2103 C 0 0 0 0 0 0 -3.1929 2.0725 1.3166 C 0 0 0 0 0 0 -3.8204 2.1400 2.5756 C 0 0 0 0 0 0 -3.0509 2.3419 3.7370 C 0 0 0 0 0 0 -1.6532 2.4773 3.6382 C 0 0 0 0 0 0 -1.0252 2.4093 2.3796 C 0 0 0 0 0 0 1.4892 -2.1478 -0.0521 C 0 0 2 0 0 0 0.8164 -2.4469 0.7543 H 0 0 0 0 0 0 2.8865 -2.6590 0.3042 C 0 0 0 0 0 0 3.9672 -1.8316 0.2455 C 0 0 0 0 0 0 3.8433 -0.5046 -0.0861 O 0 0 0 0 0 0 5.2872 -2.1427 0.5129 N 0 0 0 0 0 0 2.9319 -4.1034 0.7062 C 0 0 0 0 0 0 1.9395 -4.7378 1.0714 O 0 0 0 0 0 0 4.1620 -4.6595 0.6416 O 0 0 0 0 0 0 4.3182 -6.0294 0.9712 C 0 0 0 0 0 0 0.9926 -2.7460 -1.3683 C 0 0 0 0 0 0 1.7145 -2.5399 -2.5650 C 0 0 0 0 0 0 1.2537 -3.0912 -3.7762 C 0 0 0 0 0 0 0.0682 -3.8506 -3.7984 C 0 0 0 0 0 0 -0.6559 -4.0577 -2.6086 C 0 0 0 0 0 0 -0.1950 -3.5071 -1.3973 C 0 0 0 0 0 0 0.6942 4.1026 0.4641 H 0 0 0 0 0 0 2.3055 4.1302 -0.2199 H 0 0 0 0 0 0 0.9226 4.0123 -1.2968 H 0 0 0 0 0 0 3.4949 2.0841 -0.2675 H 0 0 0 0 0 0 -1.0901 3.1413 -0.5741 H 0 0 0 0 0 0 -1.8083 1.6199 -0.8455 H 0 0 0 0 0 0 -3.7940 1.9119 0.4331 H 0 0 0 0 0 0 -4.8929 2.0333 2.6500 H 0 0 0 0 0 0 -3.5325 2.3913 4.7028 H 0 0 0 0 0 0 -1.0620 2.6324 4.5290 H 0 0 0 0 0 0 0.0479 2.5181 2.3220 H 0 0 0 0 0 0 5.5618 -3.1118 0.6169 H 0 0 0 0 0 0 6.0276 -1.4913 0.2973 H 0 0 0 0 0 0 5.3619 -6.3231 0.8621 H 0 0 0 0 0 0 4.0161 -6.2176 2.0024 H 0 0 0 0 0 0 3.7163 -6.6575 0.3129 H 0 0 0 0 0 0 2.6253 -1.9583 -2.5561 H 0 0 0 0 0 0 1.8098 -2.9313 -4.6883 H 0 0 0 0 0 0 -0.2868 -4.2735 -4.7268 H 0 0 0 0 0 0 -1.5669 -4.6380 -2.6225 H 0 0 0 0 0 0 -0.7585 -3.6673 -0.4888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01471245 > 16_R_18_5_26_17 > 57.0472 > 6.78376e-05 > 1 > 16_R_18_5_26_17 > 16_R_18_5_26_17 > ZINC01471245-1013 $$$$ ZINC01487109 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 0.5104 2.0593 3.3314 C 0 0 0 0 0 0 -0.5805 2.9319 3.4885 C 0 0 0 0 0 0 -1.2750 3.4050 2.3594 C 0 0 0 0 0 0 -0.8935 3.0085 1.0518 C 0 0 0 0 0 0 0.2119 2.1264 0.9071 C 0 0 0 0 0 0 0.9067 1.6598 2.0424 C 0 0 0 0 0 0 0.6236 1.7032 -0.3724 C 0 0 0 0 0 0 -0.0575 2.1483 -1.5182 C 0 0 0 0 0 0 -1.1580 3.0134 -1.3863 C 0 0 0 0 0 0 -1.5914 3.4427 -0.1116 C 0 0 0 0 0 0 -2.7848 4.3563 -0.0306 C 0 0 0 0 0 0 -2.6146 5.5427 0.2542 O 0 0 0 0 0 0 -4.0032 3.8245 -0.2972 N 0 0 0 0 0 0 -5.2141 4.6294 -0.1144 C 0 0 0 0 0 0 -5.6474 4.5994 1.3627 C 0 0 0 0 0 0 -6.0774 3.2716 1.8067 N 0 0 0 0 0 0 -5.1950 2.2811 2.0835 C 0 0 0 0 0 0 -5.1940 1.6979 3.3687 C 0 0 0 0 0 0 -4.2938 0.6634 3.6856 C 0 0 0 0 0 0 -3.3935 0.1915 2.7140 C 0 0 0 0 0 0 -3.3960 0.7531 1.4242 C 0 0 0 0 0 0 -4.2873 1.7993 1.1038 C 0 0 0 0 0 0 -4.2817 2.3836 -0.3018 C 0 0 0 0 0 0 -4.2952 -0.0278 5.2659 Cl 0 0 0 0 0 0 -7.5249 3.0487 1.8638 C 0 0 0 0 0 0 -7.8374 2.0654 0.7683 C 0 0 0 0 0 0 -7.8221 0.6880 0.8119 C 0 0 0 0 0 0 -8.1612 0.2710 -0.4657 N 0 0 0 0 0 0 -8.2453 -0.6812 -0.7906 H 0 0 0 0 0 0 -8.3575 1.3673 -1.2017 C 0 0 0 0 0 0 -8.1743 2.4898 -0.5199 N 0 0 0 0 0 0 1.0441 1.6988 4.1988 H 0 0 0 0 0 0 -0.8873 3.2417 4.4770 H 0 0 0 0 0 0 -2.1080 4.0727 2.5239 H 0 0 0 0 0 0 1.7473 0.9907 1.9304 H 0 0 0 0 0 0 1.4673 1.0373 -0.4809 H 0 0 0 0 0 0 0.2661 1.8278 -2.4980 H 0 0 0 0 0 0 -1.6745 3.3542 -2.2725 H 0 0 0 0 0 0 -5.0370 5.6609 -0.4241 H 0 0 0 0 0 0 -6.0206 4.2741 -0.7567 H 0 0 0 0 0 0 -4.8295 4.9388 2.0007 H 0 0 0 0 0 0 -6.4494 5.3231 1.5120 H 0 0 0 0 0 0 -5.8751 2.0531 4.1269 H 0 0 0 0 0 0 -2.6987 -0.5982 2.9598 H 0 0 0 0 0 0 -2.6958 0.3885 0.6866 H 0 0 0 0 0 0 -5.2561 2.1838 -0.7492 H 0 0 0 0 0 0 -3.5737 1.8505 -0.9352 H 0 0 0 0 0 0 -7.8118 2.6527 2.8381 H 0 0 0 0 0 0 -8.0859 3.9727 1.7209 H 0 0 0 0 0 0 -7.5931 0.0086 1.6203 H 0 0 0 0 0 0 -8.6339 1.3460 -2.2463 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 M END > ZINC01487109 > 27.3394 > 8.0655e-05 > 1 > ZINC01487109-1014 $$$$ ZINC01487109 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 0.5971 2.8218 3.5686 C 0 0 0 0 0 0 -0.6259 3.5108 3.4945 C 0 0 0 0 0 0 -1.2891 3.6418 2.2598 C 0 0 0 0 0 0 -0.7422 3.0808 1.0768 C 0 0 0 0 0 0 0.4973 2.3902 1.1659 C 0 0 0 0 0 0 1.1582 2.2654 2.4054 C 0 0 0 0 0 0 1.0795 1.8186 0.0172 C 0 0 0 0 0 0 0.4387 1.9251 -1.2286 C 0 0 0 0 0 0 -0.7933 2.5953 -1.3270 C 0 0 0 0 0 0 -1.3990 3.1659 -0.1845 C 0 0 0 0 0 0 -2.7300 3.8482 -0.3444 C 0 0 0 0 0 0 -2.8003 5.0745 -0.2627 O 0 0 0 0 0 0 -3.8146 3.0674 -0.5817 N 0 0 0 0 0 0 -5.1509 3.6653 -0.6228 C 0 0 0 0 0 0 -5.6900 3.8291 0.8097 C 0 0 0 0 0 0 -5.9817 2.5466 1.4618 N 0 0 0 0 0 0 -4.9695 1.8031 1.9852 C 0 0 0 0 0 0 -4.9530 1.5030 3.3681 C 0 0 0 0 0 0 -3.9143 0.7382 3.9307 C 0 0 0 0 0 0 -2.8779 0.2526 3.1167 C 0 0 0 0 0 0 -2.8791 0.5391 1.7404 C 0 0 0 0 0 0 -3.9092 1.3186 1.1705 C 0 0 0 0 0 0 -3.8555 1.6244 -0.3202 C 0 0 0 0 0 0 -3.9174 0.4003 5.6211 Cl 0 0 0 0 0 0 -7.3567 2.3792 1.9258 C 0 0 0 0 0 0 -8.3551 2.3835 0.8087 C 0 0 0 0 0 0 -8.4146 1.6347 -0.3408 C 0 0 0 0 0 0 -9.5259 2.0464 -1.0330 N 0 0 0 0 0 0 -9.8339 1.6694 -1.9260 H 0 0 0 0 0 0 -10.1480 3.0209 -0.3583 C 0 0 0 0 0 0 1.1087 2.7255 4.5156 H 0 0 0 0 0 0 -1.0538 3.9446 4.3867 H 0 0 0 0 0 0 -2.2228 4.1834 2.2470 H 0 0 0 0 0 0 2.1016 1.7426 2.4708 H 0 0 0 0 0 0 2.0260 1.3015 0.0856 H 0 0 0 0 0 0 0.8964 1.4953 -2.1084 H 0 0 0 0 0 0 -1.2745 2.6756 -2.2915 H 0 0 0 0 0 0 -5.1125 4.6400 -1.1144 H 0 0 0 0 0 0 -5.8297 3.0673 -1.2304 H 0 0 0 0 0 0 -4.9747 4.3863 1.4188 H 0 0 0 0 0 0 -6.5843 4.4524 0.7785 H 0 0 0 0 0 0 -5.7222 1.8717 4.0290 H 0 0 0 0 0 0 -2.0758 -0.3280 3.5502 H 0 0 0 0 0 0 -2.0637 0.1766 1.1301 H 0 0 0 0 0 0 -4.7291 1.1721 -0.7892 H 0 0 0 0 0 0 -3.0054 1.1222 -0.7824 H 0 0 0 0 0 0 -7.4612 1.4327 2.4599 H 0 0 0 0 0 0 -7.5933 3.1679 2.6420 H 0 0 0 0 0 0 -7.7438 0.8580 -0.6929 H 0 0 0 0 0 0 -11.0468 3.5396 -0.6576 H 0 0 0 0 0 0 -9.4365 3.2289 0.7582 N 0 3 0 0 0 0 -9.6636 3.9200 1.4672 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 30 51 2 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01487109 > 73.2147 > 7.06178e-05 > 1 > ZINC01487109-1015 $$$$ ZINC01487109 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 0.5971 2.8218 3.5686 C 0 0 0 0 0 0 -0.6259 3.5108 3.4945 C 0 0 0 0 0 0 -1.2891 3.6418 2.2598 C 0 0 0 0 0 0 -0.7422 3.0808 1.0768 C 0 0 0 0 0 0 0.4973 2.3902 1.1659 C 0 0 0 0 0 0 1.1582 2.2654 2.4054 C 0 0 0 0 0 0 1.0795 1.8186 0.0172 C 0 0 0 0 0 0 0.4387 1.9251 -1.2286 C 0 0 0 0 0 0 -0.7933 2.5953 -1.3270 C 0 0 0 0 0 0 -1.3990 3.1659 -0.1845 C 0 0 0 0 0 0 -2.7300 3.8482 -0.3444 C 0 0 0 0 0 0 -2.8003 5.0745 -0.2627 O 0 0 0 0 0 0 -3.8146 3.0674 -0.5817 N 0 0 0 0 0 0 -5.1509 3.6653 -0.6228 C 0 0 0 0 0 0 -5.6900 3.8291 0.8097 C 0 0 0 0 0 0 -5.9817 2.5466 1.4618 N 0 0 0 0 0 0 -4.9695 1.8031 1.9852 C 0 0 0 0 0 0 -4.9530 1.5030 3.3681 C 0 0 0 0 0 0 -3.9143 0.7382 3.9307 C 0 0 0 0 0 0 -2.8779 0.2526 3.1167 C 0 0 0 0 0 0 -2.8791 0.5391 1.7404 C 0 0 0 0 0 0 -3.9092 1.3186 1.1705 C 0 0 0 0 0 0 -3.8555 1.6244 -0.3202 C 0 0 0 0 0 0 -3.9174 0.4003 5.6211 Cl 0 0 0 0 0 0 -7.3567 2.3792 1.9258 C 0 0 0 0 0 0 -8.3551 2.3835 0.8087 C 0 0 0 0 0 0 -8.4146 1.6347 -0.3408 C 0 0 0 0 0 0 -9.5259 2.0464 -1.0330 N 0 0 0 0 0 0 -9.8339 1.6694 -1.9260 H 0 0 0 0 0 0 -10.1480 3.0209 -0.3583 C 0 0 0 0 0 0 1.1087 2.7255 4.5156 H 0 0 0 0 0 0 -1.0538 3.9446 4.3867 H 0 0 0 0 0 0 -2.2228 4.1834 2.2470 H 0 0 0 0 0 0 2.1016 1.7426 2.4708 H 0 0 0 0 0 0 2.0260 1.3015 0.0856 H 0 0 0 0 0 0 0.8964 1.4953 -2.1084 H 0 0 0 0 0 0 -1.2745 2.6756 -2.2915 H 0 0 0 0 0 0 -5.1125 4.6400 -1.1144 H 0 0 0 0 0 0 -5.8297 3.0673 -1.2304 H 0 0 0 0 0 0 -4.9747 4.3863 1.4188 H 0 0 0 0 0 0 -6.5843 4.4524 0.7785 H 0 0 0 0 0 0 -5.7222 1.8717 4.0290 H 0 0 0 0 0 0 -2.0758 -0.3280 3.5502 H 0 0 0 0 0 0 -2.0637 0.1766 1.1301 H 0 0 0 0 0 0 -4.7291 1.1721 -0.7892 H 0 0 0 0 0 0 -3.0054 1.1222 -0.7824 H 0 0 0 0 0 0 -7.4612 1.4327 2.4599 H 0 0 0 0 0 0 -7.5933 3.1679 2.6420 H 0 0 0 0 0 0 -7.7438 0.8580 -0.6929 H 0 0 0 0 0 0 -11.0468 3.5396 -0.6576 H 0 0 0 0 0 0 -9.4365 3.2289 0.7582 N 0 3 0 0 0 0 -9.6636 3.9200 1.4672 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 30 51 2 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01487109 > 73.2147 > 7.06178e-05 > 1 > ZINC01487109-1016 $$$$ ZINC01487109 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 0.4705 1.6829 3.2904 C 0 0 0 0 0 0 -0.6450 2.4979 3.5502 C 0 0 0 0 0 0 -1.2605 3.2080 2.5024 C 0 0 0 0 0 0 -0.7739 3.1103 1.1733 C 0 0 0 0 0 0 0.3562 2.2843 0.9249 C 0 0 0 0 0 0 0.9712 1.5791 1.9802 C 0 0 0 0 0 0 0.8723 2.1558 -0.3800 C 0 0 0 0 0 0 0.2724 2.8424 -1.4492 C 0 0 0 0 0 0 -0.8520 3.6540 -1.2170 C 0 0 0 0 0 0 -1.3900 3.7886 0.0828 C 0 0 0 0 0 0 -2.6068 4.6540 0.2684 C 0 0 0 0 0 0 -2.4879 5.7534 0.8101 O 0 0 0 0 0 0 -3.7918 4.1800 -0.1912 N 0 0 0 0 0 0 -5.0323 4.9118 0.0748 C 0 0 0 0 0 0 -5.5573 4.5493 1.4742 C 0 0 0 0 0 0 -6.0303 3.1639 1.5664 N 0 0 0 0 0 0 -5.1416 2.1427 1.7006 C 0 0 0 0 0 0 -5.2098 1.2897 2.8263 C 0 0 0 0 0 0 -4.3019 0.2260 2.9822 C 0 0 0 0 0 0 -3.3202 -0.0093 2.0049 C 0 0 0 0 0 0 -3.2479 0.8202 0.8718 C 0 0 0 0 0 0 -4.1453 1.8984 0.7156 C 0 0 0 0 0 0 -4.0358 2.7733 -0.5263 C 0 0 0 0 0 0 -4.3905 -0.7882 4.3744 Cl 0 0 0 0 0 0 -7.4514 3.0312 1.9172 C 0 0 0 0 0 0 -8.1417 1.8761 1.2599 C 0 0 0 0 0 0 -9.3522 1.2759 1.5335 C 0 0 0 0 0 0 -9.5799 0.2345 0.6304 N 0 0 0 0 0 0 -6.7445 1.3772 -0.2670 H 0 0 0 0 0 0 -8.5104 0.2380 -0.1545 C 0 0 0 0 0 0 -7.6359 1.1922 0.1671 N 0 0 0 0 0 0 0.9434 1.1400 4.0960 H 0 0 0 0 0 0 -1.0309 2.5809 4.5560 H 0 0 0 0 0 0 -2.1147 3.8226 2.7454 H 0 0 0 0 0 0 1.8305 0.9527 1.7900 H 0 0 0 0 0 0 1.7349 1.5323 -0.5658 H 0 0 0 0 0 0 0.6771 2.7479 -2.4467 H 0 0 0 0 0 0 -1.3048 4.1816 -2.0446 H 0 0 0 0 0 0 -4.8584 5.9882 0.0163 H 0 0 0 0 0 0 -5.7865 4.7027 -0.6846 H 0 0 0 0 0 0 -4.7782 4.7100 2.2220 H 0 0 0 0 0 0 -6.3524 5.2469 1.7402 H 0 0 0 0 0 0 -5.9539 1.4465 3.5917 H 0 0 0 0 0 0 -2.6198 -0.8225 2.1284 H 0 0 0 0 0 0 -2.4811 0.6349 0.1333 H 0 0 0 0 0 0 -4.9621 2.6720 -1.0921 H 0 0 0 0 0 0 -3.2634 2.3932 -1.1946 H 0 0 0 0 0 0 -7.5479 2.9485 3.0005 H 0 0 0 0 0 0 -7.9922 3.9382 1.6439 H 0 0 0 0 0 0 -10.0722 1.5097 2.3048 H 0 0 0 0 0 0 -8.3653 -0.4600 -0.9666 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 30 2 0 0 0 29 31 1 0 0 0 30 51 1 0 0 0 30 31 1 0 0 0 M END > ZINC01487109 > 23.9233 > 0.000144202 > 1 > ZINC01487109-1017 $$$$ ZINC01491052 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 7.1599 6.6583 -4.9769 C 0 0 0 0 0 0 6.9109 5.5042 -5.8827 C 0 0 0 0 0 0 6.3978 4.3464 -5.4659 N 0 0 0 0 0 0 6.2350 3.4020 -6.4917 C 0 0 0 0 0 0 6.6787 3.8853 -7.7036 C 0 0 0 0 0 0 7.2707 5.5209 -7.6015 S 0 0 0 0 0 0 5.7025 2.0345 -6.3500 C 0 0 0 0 0 0 5.8155 1.1856 -7.2436 O 0 0 0 0 0 0 4.9746 1.5960 -5.0976 C 0 0 0 0 0 0 4.6200 0.2933 -5.0226 N 0 0 0 0 0 0 4.8333 -0.3524 -5.7683 H 0 0 0 0 0 0 3.9595 0.0958 -3.8269 C 0 0 0 0 0 0 3.3726 -1.0166 -3.2009 C 0 0 0 0 0 0 2.7639 -0.8454 -1.9412 C 0 0 0 0 0 0 2.7466 0.4266 -1.3235 C 0 0 0 0 0 0 3.3440 1.5335 -1.9698 C 0 0 0 0 0 0 3.9578 1.3871 -3.2291 C 0 0 0 0 0 0 4.5904 2.3156 -4.0351 N 0 0 0 0 0 0 2.0893 0.6086 0.0358 C 0 0 0 0 0 0 0.9982 1.6665 0.0331 C 0 0 0 0 0 0 -0.1385 1.5067 -0.7876 C 0 0 0 0 0 0 -1.1530 2.4837 -0.7923 C 0 0 0 0 0 0 -1.0359 3.6245 0.0251 C 0 0 0 0 0 0 0.0967 3.7882 0.8458 C 0 0 0 0 0 0 1.1120 2.8116 0.8502 C 0 0 0 0 0 0 8.1015 6.5169 -4.4471 H 0 0 0 0 0 0 7.2111 7.5840 -5.5495 H 0 0 0 0 0 0 6.3545 6.7416 -4.2469 H 0 0 0 0 0 0 6.6848 3.3634 -8.6496 H 0 0 0 0 0 0 3.3848 -1.9863 -3.6740 H 0 0 0 0 0 0 2.3071 -1.6943 -1.4504 H 0 0 0 0 0 0 3.3260 2.5113 -1.5139 H 0 0 0 0 0 0 2.8611 0.8664 0.7620 H 0 0 0 0 0 0 1.6545 -0.3328 0.3735 H 0 0 0 0 0 0 -0.2271 0.6367 -1.4224 H 0 0 0 0 0 0 -2.0188 2.3589 -1.4261 H 0 0 0 0 0 0 -1.8131 4.3748 0.0200 H 0 0 0 0 0 0 0.1881 4.6646 1.4709 H 0 0 0 0 0 0 1.9783 2.9479 1.4812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC01491052 > 50.6083 > 0.000132968 > 1 > ZINC01491052-1018 $$$$ ZINC01491052 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 5.8505 6.6459 -4.7482 C 0 0 0 0 0 0 6.1993 5.4804 -5.6081 C 0 0 0 0 0 0 5.8134 4.2246 -5.3466 N 0 0 0 0 0 0 6.2693 3.2994 -6.3103 C 0 0 0 0 0 0 7.0090 3.9025 -7.2995 C 0 0 0 0 0 0 7.1620 5.6216 -7.0707 S 0 0 0 0 0 0 6.0070 1.8484 -6.2974 C 0 0 0 0 0 0 6.4281 1.0824 -7.1623 O 0 0 0 0 0 0 5.1891 1.2951 -5.1747 C 0 0 0 0 0 0 4.8549 -0.0206 -5.0180 N 0 0 0 0 0 0 5.1432 -0.7474 -5.6696 H 0 0 0 0 0 0 4.0881 -0.1429 -3.8633 C 0 0 0 0 0 0 3.5057 -1.2553 -3.2742 C 0 0 0 0 0 0 2.7728 -1.0324 -2.0886 C 0 0 0 0 0 0 2.6388 0.2569 -1.5240 C 0 0 0 0 0 0 3.2518 1.3795 -2.1331 C 0 0 0 0 0 0 3.9645 1.1522 -3.3068 C 0 0 0 0 0 0 1.8282 0.4244 -0.2420 C 0 0 0 0 0 0 1.1112 1.7614 -0.1467 C 0 0 0 0 0 0 0.0054 2.0307 -0.9814 C 0 0 0 0 0 0 -0.6523 3.2737 -0.9053 C 0 0 0 0 0 0 -0.2087 4.2510 0.0062 C 0 0 0 0 0 0 0.8915 3.9846 0.8436 C 0 0 0 0 0 0 1.5506 2.7422 0.7687 C 0 0 0 0 0 0 6.2645 6.5156 -3.7483 H 0 0 0 0 0 0 6.2591 7.5635 -5.1732 H 0 0 0 0 0 0 4.7682 6.7525 -4.6756 H 0 0 0 0 0 0 7.4759 3.4314 -8.1563 H 0 0 0 0 0 0 3.5952 -2.2499 -3.6916 H 0 0 0 0 0 0 2.3008 -1.8784 -1.6036 H 0 0 0 0 0 0 3.1436 2.3641 -1.6984 H 0 0 0 0 0 0 2.4919 0.2950 0.6142 H 0 0 0 0 0 0 1.0804 -0.3672 -0.1695 H 0 0 0 0 0 0 -0.3464 1.2845 -1.6798 H 0 0 0 0 0 0 -1.5048 3.4757 -1.5387 H 0 0 0 0 0 0 -0.7206 5.2009 0.0718 H 0 0 0 0 0 0 1.2217 4.7317 1.5519 H 0 0 0 0 0 0 2.3880 2.5477 1.4240 H 0 0 0 0 0 0 4.6607 2.0145 -4.1532 N 0 3 0 0 0 0 4.7979 3.0214 -4.0939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 39 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC01491052 > 40.1757 > 0.000100405 > 1 > ZINC01491052-1019 $$$$ ZINC01491052 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 6.1853 6.6438 -4.7615 C 0 0 0 0 0 0 6.4063 5.4713 -5.6515 C 0 0 0 0 0 0 5.9570 4.2453 -5.3723 N 0 0 0 0 0 0 6.2829 3.2913 -6.3588 C 0 0 0 0 0 0 6.9990 3.8551 -7.3913 C 0 0 0 0 0 0 7.2825 5.5593 -7.1707 S 0 0 0 0 0 0 5.9346 1.8530 -6.3532 C 0 0 0 0 0 0 6.2731 1.1016 -7.2707 O 0 0 0 0 0 0 5.1413 1.2555 -5.2050 C 0 0 0 0 0 0 4.7686 -0.0295 -5.1024 N 0 0 0 0 0 0 4.9543 3.0060 -4.1215 H 0 0 0 0 0 0 4.0793 -0.0698 -3.9048 C 0 0 0 0 0 0 3.4414 -1.1424 -3.2508 C 0 0 0 0 0 0 2.7874 -0.9409 -2.0157 C 0 0 0 0 0 0 2.7622 0.3389 -1.4144 C 0 0 0 0 0 0 3.4016 1.4238 -2.0538 C 0 0 0 0 0 0 4.0446 1.2094 -3.2837 C 0 0 0 0 0 0 4.7398 2.0140 -4.1630 N 0 0 0 0 0 0 2.0559 0.5418 -0.0814 C 0 0 0 0 0 0 1.1464 1.7601 -0.0578 C 0 0 0 0 0 0 0.0572 1.8455 -0.9507 C 0 0 0 0 0 0 -0.7880 2.9720 -0.9329 C 0 0 0 0 0 0 -0.5488 4.0175 -0.0202 C 0 0 0 0 0 0 0.5367 3.9364 0.8734 C 0 0 0 0 0 0 1.3829 2.8103 0.8551 C 0 0 0 0 0 0 6.6622 6.4748 -3.7962 H 0 0 0 0 0 0 6.6081 7.5436 -5.2083 H 0 0 0 0 0 0 5.1177 6.7991 -4.6061 H 0 0 0 0 0 0 7.3731 3.3499 -8.2715 H 0 0 0 0 0 0 3.4616 -2.1168 -3.7128 H 0 0 0 0 0 0 2.3029 -1.7780 -1.5325 H 0 0 0 0 0 0 3.3820 2.4069 -1.6082 H 0 0 0 0 0 0 2.8116 0.6212 0.7009 H 0 0 0 0 0 0 1.4553 -0.3359 0.1602 H 0 0 0 0 0 0 -0.1244 1.0476 -1.6570 H 0 0 0 0 0 0 -1.6188 3.0333 -1.6208 H 0 0 0 0 0 0 -1.1978 4.8811 -0.0062 H 0 0 0 0 0 0 0.7199 4.7381 1.5739 H 0 0 0 0 0 0 2.2133 2.7572 1.5442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 12 1 0 0 0 11 18 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC01491052 > 48.8407 > 0.000130489 > 1 > ZINC01491052-1020 $$$$ ZINC01491191 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 3.8718 -3.3740 -1.9419 C 0 0 0 0 0 0 3.4999 -4.7480 -1.8747 C 0 0 0 0 0 0 2.3699 -5.1163 -1.1679 C 0 0 0 0 0 0 1.6654 -4.0969 -0.5552 C 0 0 0 0 0 0 0.1679 -2.9389 0.5726 C 0 0 0 0 0 0 1.1060 -2.0284 0.1132 C 0 0 0 0 0 0 2.0007 -2.8216 -0.5895 N 0 0 0 0 0 0 3.1144 -2.4103 -1.2984 C 0 0 0 0 0 0 1.2175 -0.5817 0.2627 C 0 0 0 0 0 0 2.3805 0.0486 0.7267 C 0 0 0 0 0 0 2.3183 1.4464 0.8362 C 0 0 0 0 0 0 1.2168 2.1260 0.4926 N 0 0 0 0 0 0 0.1803 1.4267 0.0651 C 0 0 0 0 0 0 0.1227 0.1125 -0.0709 N 0 0 0 0 0 0 -0.9617 2.0988 -0.2768 N 0 0 0 0 0 0 -1.2178 3.5250 -0.1569 C 0 0 0 0 0 0 -1.5495 3.9642 1.2705 C 0 0 0 0 0 0 -2.2755 5.3043 1.1055 C 0 0 0 0 0 0 -2.8136 5.3307 -0.3350 C 0 0 0 0 0 0 -2.4367 3.9827 -0.9577 C 0 0 0 0 0 0 -1.0430 -2.7868 1.3888 C 0 0 0 0 0 0 -1.1054 -1.8011 2.3997 C 0 0 0 0 0 0 -2.2650 -1.6544 3.1865 C 0 0 0 0 0 0 -3.3733 -2.4930 2.9718 C 0 0 0 0 0 0 -3.3223 -3.4774 1.9684 C 0 0 0 0 0 0 -2.1634 -3.6249 1.1798 C 0 0 0 0 0 0 -4.4859 -2.3533 3.7269 F 0 0 0 0 0 0 1.9257 -6.4081 -1.0556 O 0 0 0 0 0 0 4.7534 -3.0770 -2.5095 H 0 0 0 0 0 0 4.1021 -5.4950 -2.3862 H 0 0 0 0 0 0 3.3304 -1.3424 -1.3276 H 0 0 0 0 0 0 3.2640 -0.4900 1.0344 H 0 0 0 0 0 0 3.1582 2.0194 1.2005 H 0 0 0 0 0 0 -1.7185 1.5115 -0.5833 H 0 0 0 0 0 0 -0.3398 4.0742 -0.5029 H 0 0 0 0 0 0 -2.2222 3.2457 1.7412 H 0 0 0 0 0 0 -0.6611 4.0451 1.8985 H 0 0 0 0 0 0 -1.5809 6.1320 1.2563 H 0 0 0 0 0 0 -3.0737 5.4142 1.8407 H 0 0 0 0 0 0 -2.3401 6.1432 -0.8882 H 0 0 0 0 0 0 -3.8905 5.5015 -0.3681 H 0 0 0 0 0 0 -2.2339 4.0606 -2.0267 H 0 0 0 0 0 0 -3.2651 3.2850 -0.8254 H 0 0 0 0 0 0 -0.2686 -1.1426 2.5814 H 0 0 0 0 0 0 -2.3115 -0.8970 3.9559 H 0 0 0 0 0 0 -4.1814 -4.1125 1.8057 H 0 0 0 0 0 0 -2.1589 -4.3754 0.4035 H 0 0 0 0 0 0 2.4221 -7.0898 -1.4904 H 0 0 0 0 0 0 0.5519 -4.2161 0.1533 N 0 3 0 0 0 0 0.0901 -5.0959 0.3444 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 7 1 0 0 0 4 49 2 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 28 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01491191 > -59.0067 > 6.87445e-05 > 1 > ZINC01491191-1021 $$$$ ZINC01491987 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 5.4500 9.8815 -0.0878 C 0 0 0 0 0 0 5.7691 8.4320 0.0585 C 0 0 0 0 0 0 6.9708 7.8632 0.3960 C 0 0 0 0 0 0 6.9226 6.4384 0.4430 C 0 0 0 0 0 0 5.6846 5.9285 0.1502 C 0 0 0 0 0 0 4.5504 7.2129 -0.2140 S 0 0 0 0 0 0 5.2351 4.5196 0.0793 C 0 0 0 0 0 0 6.0837 3.6300 0.0664 O 0 0 0 0 0 0 3.9039 4.3249 0.0828 N 0 0 0 0 0 0 3.1499 3.1347 0.0154 C 0 0 0 0 0 0 3.6667 1.8802 -0.0605 N 0 0 0 0 0 0 2.5834 1.1084 -0.0974 C 0 0 0 0 0 0 2.3829 -0.3017 -0.1690 C 0 0 0 0 0 0 1.0891 -0.7913 -0.1870 C 0 0 0 0 0 0 -0.0173 0.0896 -0.1365 C 0 0 0 0 0 0 0.1589 1.4544 -0.0727 C 0 0 0 0 0 0 1.4418 1.9360 -0.0520 N 0 0 0 0 0 0 1.8317 3.2450 0.0221 N 0 0 0 0 0 0 -1.0037 2.3644 -0.0195 C 0 0 0 0 0 0 -1.1502 3.4264 -0.9407 C 0 0 0 0 0 0 -2.2719 4.2768 -0.8929 C 0 0 0 0 0 0 -3.2686 4.0728 0.0790 C 0 0 0 0 0 0 -3.1391 3.0178 1.0010 C 0 0 0 0 0 0 -2.0150 2.1705 0.9487 C 0 0 0 0 0 0 3.5096 -1.0992 -0.2154 O 0 0 0 0 0 0 3.3561 -2.5088 -0.2892 C 0 0 0 0 0 0 5.1326 10.1064 -1.1063 H 0 0 0 0 0 0 4.6451 10.1706 0.5882 H 0 0 0 0 0 0 6.3175 10.5019 0.1384 H 0 0 0 0 0 0 7.8779 8.4115 0.6066 H 0 0 0 0 0 0 7.7828 5.8307 0.6858 H 0 0 0 0 0 0 3.3490 5.1620 0.1286 H 0 0 0 0 0 0 0.8959 -1.8573 -0.2415 H 0 0 0 0 0 0 -1.0262 -0.3125 -0.1591 H 0 0 0 0 0 0 -0.3900 3.5957 -1.6898 H 0 0 0 0 0 0 -2.3649 5.0869 -1.6016 H 0 0 0 0 0 0 -4.1289 4.7255 0.1184 H 0 0 0 0 0 0 -3.9010 2.8597 1.7506 H 0 0 0 0 0 0 -1.9262 1.3678 1.6663 H 0 0 0 0 0 0 4.3414 -2.9744 -0.3187 H 0 0 0 0 0 0 2.8342 -2.9005 0.5848 H 0 0 0 0 0 0 2.8253 -2.8064 -1.1944 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01491987 > 34.416 > 0.000106797 > 1 > ZINC01491987-1022 $$$$ ZINC01492047 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 9.5126 -2.1574 -9.3525 C 0 0 0 0 0 0 8.0709 -3.2302 -9.0625 S 0 0 0 0 0 0 8.5122 -4.6171 -9.2635 O 0 0 0 0 0 0 6.9556 -2.6836 -9.8472 O 0 0 0 0 0 0 7.7019 -3.0036 -7.3252 C 0 0 0 0 0 0 6.8542 -1.9565 -6.9219 C 0 0 0 0 0 0 6.5994 -1.7574 -5.5494 C 0 0 0 0 0 0 7.1874 -2.5890 -4.5642 C 0 0 0 0 0 0 8.0440 -3.6307 -4.9971 C 0 0 0 0 0 0 8.3063 -3.8378 -6.3673 C 0 0 0 0 0 0 6.9209 -2.3692 -3.1231 C 0 0 0 0 0 0 7.8206 -2.7464 -2.1132 C 0 0 0 0 0 0 7.4343 -2.4813 -0.7910 C 0 0 0 0 0 0 6.2615 -1.8952 -0.5057 N 0 0 0 0 0 0 5.4923 -1.5799 -1.5344 C 0 0 0 0 0 0 5.7522 -1.7766 -2.8113 N 0 0 0 0 0 0 4.2933 -0.9827 -1.2710 N 0 0 0 0 0 0 3.7678 -0.6183 0.0290 C 0 0 0 0 0 0 2.3830 -0.0105 -0.0584 C 0 0 0 0 0 0 1.3053 -0.7810 -0.5430 C 0 0 0 0 0 0 0.0173 -0.2180 -0.6332 C 0 0 0 0 0 0 -0.1963 1.1176 -0.2404 C 0 0 0 0 0 0 0.8783 1.8899 0.2419 C 0 0 0 0 0 0 2.1667 1.3270 0.3323 C 0 0 0 0 0 0 8.3109 -2.8355 0.3943 C 0 0 0 0 0 0 9.4652 -3.3983 0.0272 F 0 0 0 0 0 0 10.3316 -2.4862 -8.7171 H 0 0 0 0 0 0 9.7942 -2.2462 -10.3996 H 0 0 0 0 0 0 9.2391 -1.1294 -9.1263 H 0 0 0 0 0 0 6.3981 -1.3188 -7.6659 H 0 0 0 0 0 0 5.9414 -0.9561 -5.2440 H 0 0 0 0 0 0 8.4977 -4.2910 -4.2731 H 0 0 0 0 0 0 8.9574 -4.6379 -6.6901 H 0 0 0 0 0 0 8.7719 -3.2074 -2.3307 H 0 0 0 0 0 0 3.7475 -0.7464 -2.0824 H 0 0 0 0 0 0 4.4581 0.0777 0.5073 H 0 0 0 0 0 0 3.7303 -1.5074 0.6599 H 0 0 0 0 0 0 1.4673 -1.8061 -0.8448 H 0 0 0 0 0 0 -0.8065 -0.8108 -1.0037 H 0 0 0 0 0 0 -1.1842 1.5497 -0.3097 H 0 0 0 0 0 0 0.7147 2.9149 0.5417 H 0 0 0 0 0 0 2.9874 1.9260 0.6997 H 0 0 0 0 0 0 8.5456 -1.9391 0.9679 H 0 0 0 0 0 0 7.7917 -3.5367 1.0473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01492047 > -144.295 > 0.000112843 > 1 > ZINC01492047-1023 $$$$ ZINC01493705 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.6464 1.3793 0.1179 C 0 0 0 0 0 0 -0.6659 1.8767 0.0708 C 0 0 0 0 0 0 -0.8623 3.2694 0.1163 C 0 0 0 0 0 0 0.2707 4.1014 0.2078 C 0 0 0 0 0 0 1.5298 3.6280 0.2546 N 0 0 0 0 0 0 1.7087 2.2946 0.2095 C 0 0 0 0 0 0 -2.2578 3.8613 0.0709 C 0 0 0 0 0 0 -2.7384 4.1040 -1.3667 C 0 0 0 0 0 0 -4.1665 4.6663 -1.4246 C 0 0 0 0 0 0 -4.6306 4.8717 -2.8398 C 0 0 0 0 0 0 -5.5506 4.1042 -3.6168 C 0 0 0 0 0 0 -5.6298 4.7458 -4.8233 C 0 0 0 0 0 0 -4.7776 5.8240 -4.7241 N 0 0 0 0 0 0 -4.1666 5.9103 -3.5236 N 0 0 0 0 0 0 -4.5893 6.4857 -5.4652 H 0 0 0 0 0 0 -6.3708 4.4685 -6.0510 C 0 0 0 0 0 0 -6.5255 3.1429 -6.5140 C 0 0 0 0 0 0 -7.2369 2.8735 -7.7000 C 0 0 0 0 0 0 -7.7998 3.9302 -8.4379 C 0 0 0 0 0 0 -7.6508 5.2549 -7.9888 C 0 0 0 0 0 0 -6.9390 5.5222 -6.8022 C 0 0 0 0 0 0 -8.4834 3.6739 -9.5767 F 0 0 0 0 0 0 -6.2775 2.8953 -3.1886 C 0 0 0 0 0 0 -5.6065 1.7940 -2.6229 C 0 0 0 0 0 0 -6.3444 0.6609 -2.2393 C 0 0 0 0 0 0 -7.6785 0.5690 -2.3842 N 0 0 0 0 0 0 -8.3263 1.6176 -2.9238 C 0 0 0 0 0 0 -7.6737 2.7907 -3.3395 C 0 0 0 0 0 0 0.8400 0.3176 0.0849 H 0 0 0 0 0 0 -1.5051 1.2001 -0.0002 H 0 0 0 0 0 0 0.1641 5.1758 0.2440 H 0 0 0 0 0 0 2.7302 1.9458 0.2481 H 0 0 0 0 0 0 -2.9436 3.1891 0.5886 H 0 0 0 0 0 0 -2.2664 4.7978 0.6310 H 0 0 0 0 0 0 -2.0600 4.7960 -1.8686 H 0 0 0 0 0 0 -2.6935 3.1720 -1.9301 H 0 0 0 0 0 0 -4.8502 3.9976 -0.9017 H 0 0 0 0 0 0 -4.2076 5.6143 -0.8872 H 0 0 0 0 0 0 -6.0950 2.3228 -5.9574 H 0 0 0 0 0 0 -7.3522 1.8571 -8.0466 H 0 0 0 0 0 0 -8.0878 6.0629 -8.5569 H 0 0 0 0 0 0 -6.8446 6.5435 -6.4636 H 0 0 0 0 0 0 -4.5353 1.8050 -2.4931 H 0 0 0 0 0 0 -5.8479 -0.1955 -1.8074 H 0 0 0 0 0 0 -9.3967 1.5191 -3.0294 H 0 0 0 0 0 0 -8.2458 3.6014 -3.7661 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 14 2 0 0 0 11 23 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01493705 > -50.3946 > 3.78787e-05 > 1 > ZINC01493705-1024 $$$$ ZINC01495142 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 4.3600 17.3653 0.2175 C 0 0 0 0 0 0 3.6714 16.0282 0.0554 C 0 0 0 0 0 0 4.2770 14.8269 0.4939 C 0 0 0 0 0 0 3.6654 13.6284 0.3547 N 0 0 0 0 0 0 2.4381 13.6445 -0.2285 C 0 0 0 0 0 0 1.8352 14.8482 -0.6647 C 0 0 0 0 0 0 2.4486 16.0466 -0.5244 N 0 0 0 0 0 0 1.7230 12.3151 -0.4005 C 0 0 0 0 0 0 2.4784 11.1826 0.1014 N 0 0 0 0 0 0 2.1150 9.8701 0.0913 C 0 0 0 0 0 0 2.9926 9.0362 0.6091 N 0 0 0 0 0 0 2.6565 7.7337 0.6099 C 0 0 0 0 0 0 1.4347 7.2617 0.0901 C 0 0 0 0 0 0 0.6004 8.2684 -0.4270 C 0 0 0 0 0 0 0.9374 9.5698 -0.4270 N 0 0 0 0 0 0 1.0544 5.8457 0.0891 C 0 0 0 0 0 0 -0.2092 5.3052 -0.0057 C 0 0 0 0 0 0 -0.1878 3.8580 0.0189 C 0 0 0 0 0 0 -1.2378 2.9128 -0.0487 C 0 0 0 0 0 0 -0.9945 1.5258 -0.0083 C 0 0 0 0 0 0 0.3224 1.0458 0.1022 C 0 0 0 0 0 0 1.3930 1.9551 0.1722 C 0 0 0 0 0 0 1.1401 3.3390 0.1314 C 0 0 0 0 0 0 2.3137 4.6427 0.2041 S 0 0 0 0 0 0 5.4229 17.2366 0.4223 H 0 0 0 0 0 0 4.2577 17.9597 -0.6908 H 0 0 0 0 0 0 3.9134 17.9183 1.0438 H 0 0 0 0 0 0 5.2527 14.8258 0.9577 H 0 0 0 0 0 0 0.8588 14.8493 -1.1268 H 0 0 0 0 0 0 1.5111 12.1574 -1.4585 H 0 0 0 0 0 0 0.7631 12.3560 0.1153 H 0 0 0 0 0 0 3.3804 11.4024 0.4988 H 0 0 0 0 0 0 3.3838 7.0660 1.0467 H 0 0 0 0 0 0 -0.3618 8.0290 -0.8549 H 0 0 0 0 0 0 -1.1294 5.8630 -0.0822 H 0 0 0 0 0 0 -2.2538 3.2660 -0.1336 H 0 0 0 0 0 0 -1.8197 0.8294 -0.0621 H 0 0 0 0 0 0 0.5104 -0.0189 0.1332 H 0 0 0 0 0 0 2.4091 1.5995 0.2572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 M END > ZINC01495142 > -92.8423 > 9.51128e-05 > 1 > ZINC01495142-1025 $$$$ ZINC01495583 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -1.0016 17.5333 -0.8040 C 0 0 0 0 0 0 -0.4800 16.0963 -0.8543 C 0 0 0 0 0 0 -1.5164 15.2296 -0.4175 O 0 0 0 0 0 0 -1.2653 13.8753 -0.3818 C 0 0 0 0 0 0 -2.3137 13.0438 0.0559 C 0 0 0 0 0 0 -2.1516 11.6470 0.1263 C 0 0 0 0 0 0 -0.9224 11.0532 -0.2450 C 0 0 0 0 0 0 0.1298 11.8829 -0.6839 C 0 0 0 0 0 0 -0.0354 13.2797 -0.7532 C 0 0 0 0 0 0 -0.6714 9.6561 -0.2054 N 0 0 0 0 0 0 -1.4475 8.6263 0.1562 C 0 0 0 0 0 0 -2.6117 8.6993 0.5521 O 0 0 0 0 0 0 -0.7106 7.3329 0.0184 C 0 0 0 0 0 0 -1.2347 6.0935 0.3118 C 0 0 0 0 0 0 -0.1643 5.2745 0.0157 N 0 0 0 0 0 0 -0.0521 3.9704 0.0950 C 0 0 0 0 0 0 -1.0197 3.0365 0.5141 C 0 0 0 0 0 0 -0.6567 1.6638 0.5128 C 0 0 0 0 0 0 0.6373 1.2313 0.1044 C 0 0 0 0 0 0 1.6230 2.1555 -0.3200 C 0 0 0 0 0 0 1.2306 3.5032 -0.3063 C 0 0 0 0 0 0 2.2710 4.8624 -0.7891 S 0 0 0 0 0 0 0.9206 5.9847 -0.4237 C 0 0 0 0 0 0 0.6327 7.2584 -0.4394 N 0 0 0 0 0 0 -0.2380 18.2385 -1.1319 H 0 0 0 0 0 0 -1.8712 17.6545 -1.4502 H 0 0 0 0 0 0 -1.2973 17.8047 0.2096 H 0 0 0 0 0 0 0.3942 16.0006 -0.2084 H 0 0 0 0 0 0 -0.1820 15.8498 -1.8746 H 0 0 0 0 0 0 -3.2571 13.4846 0.3423 H 0 0 0 0 0 0 -2.9878 11.0573 0.4688 H 0 0 0 0 0 0 1.0777 11.4526 -0.9728 H 0 0 0 0 0 0 0.7990 13.8717 -1.0953 H 0 0 0 0 0 0 0.2396 9.3167 -0.4897 H 0 0 0 0 0 0 -2.2022 5.7733 0.6753 H 0 0 0 0 0 0 -2.0006 3.3613 0.8238 H 0 0 0 0 0 0 -1.3832 0.9297 0.8304 H 0 0 0 0 0 0 0.8731 0.1755 0.1184 H 0 0 0 0 0 0 2.6100 1.8483 -0.6335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC01495583 > 44.0207 > 0.000102948 > 1 > ZINC01495583-1026 $$$$ ZINC01495583 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -1.3568 17.5573 -0.8663 C 0 0 0 0 0 0 -0.7925 16.1520 -1.0807 C 0 0 0 0 0 0 -1.4903 15.2557 -0.2277 O 0 0 0 0 0 0 -1.1588 13.9199 -0.2640 C 0 0 0 0 0 0 -1.8925 13.0609 0.5755 C 0 0 0 0 0 0 -1.6278 11.6792 0.6092 C 0 0 0 0 0 0 -0.6166 11.1278 -0.2126 C 0 0 0 0 0 0 0.1301 11.9870 -1.0463 C 0 0 0 0 0 0 -0.1392 13.3692 -1.0774 C 0 0 0 0 0 0 -0.2744 9.7479 -0.2117 N 0 0 0 0 0 0 -1.0443 8.7072 0.1569 C 0 0 0 0 0 0 -2.2425 8.7694 0.4097 O 0 0 0 0 0 0 -0.3877 7.3604 0.1451 C 0 0 0 0 0 0 -1.0882 6.1603 0.0218 C 0 0 0 0 0 0 -0.1025 5.2162 0.0982 N 0 0 0 0 0 0 -0.1505 3.8722 0.0466 C 0 0 0 0 0 0 -1.2126 2.9803 -0.1159 C 0 0 0 0 0 0 -0.9228 1.5951 -0.1267 C 0 0 0 0 0 0 0.3898 1.0980 0.0209 C 0 0 0 0 0 0 1.4658 1.9871 0.1866 C 0 0 0 0 0 0 1.1827 3.3647 0.1977 C 0 0 0 0 0 0 2.4251 4.6335 0.4026 S 0 0 0 0 0 0 1.1006 5.8001 0.2703 C 0 0 0 0 0 0 -0.8508 18.2840 -1.5020 H 0 0 0 0 0 0 -2.4210 17.5907 -1.1009 H 0 0 0 0 0 0 -1.2329 17.8743 0.1695 H 0 0 0 0 0 0 0.2738 16.1463 -0.8493 H 0 0 0 0 0 0 -0.9191 15.8617 -2.1249 H 0 0 0 0 0 0 -2.6701 13.4728 1.2030 H 0 0 0 0 0 0 -2.2155 11.0695 1.2797 H 0 0 0 0 0 0 0.9140 11.6035 -1.6826 H 0 0 0 0 0 0 0.4503 13.9901 -1.7347 H 0 0 0 0 0 0 0.6239 9.5422 -0.6117 H 0 0 0 0 0 0 -2.1495 5.9636 -0.0966 H 0 0 0 0 0 0 -2.2320 3.3184 -0.2316 H 0 0 0 0 0 0 -1.7342 0.8910 -0.2518 H 0 0 0 0 0 0 0.5672 0.0308 0.0074 H 0 0 0 0 0 0 2.4756 1.6190 0.3024 H 0 0 0 0 0 0 0.9759 7.1275 0.3109 N 0 3 0 0 0 0 1.7048 7.8041 0.4960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 39 2 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC01495583 > 51.1015 > 0.000104721 > 1 > ZINC01495583-1027 $$$$ ZINC01496596 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.4143 4.0750 -1.2258 C 0 0 0 0 0 0 1.4216 3.1822 -0.5269 C 0 0 0 0 0 0 1.2258 1.9749 0.0136 C 0 0 0 0 0 0 2.5038 1.5321 0.5812 C 0 0 0 0 0 0 2.7441 0.4839 1.1845 O 0 0 0 0 0 0 3.3828 2.5267 0.3140 N 0 0 0 0 0 0 2.7289 3.5616 -0.3634 N 0 0 0 0 0 0 3.1192 4.8926 0.0968 C 0 0 0 0 0 0 4.8017 2.4743 0.4540 C 0 0 0 0 0 0 5.6329 2.9693 -0.5772 C 0 0 0 0 0 0 7.0344 2.9415 -0.4397 C 0 0 0 0 0 0 7.6174 2.4216 0.7315 C 0 0 0 0 0 0 6.7977 1.9290 1.7647 C 0 0 0 0 0 0 5.3961 1.9566 1.6279 C 0 0 0 0 0 0 -0.0199 1.3356 0.0385 N 0 0 0 0 0 0 -0.1214 0.0684 0.0523 C 0 0 0 0 0 0 -1.4043 -0.6637 0.1049 C 0 0 0 0 0 0 -2.6422 0.0209 0.1274 C 0 0 0 0 0 0 -3.8562 -0.6928 0.1773 C 0 0 0 0 0 0 -3.8422 -2.0989 0.2056 C 0 0 0 0 0 0 -2.6145 -2.7898 0.1843 C 0 0 0 0 0 0 -1.4029 -2.0755 0.1343 C 0 0 0 0 0 0 -2.5989 -4.6935 0.2224 Br 0 0 0 0 0 0 -5.0151 -2.7928 0.2536 O 0 0 0 0 0 0 -0.1066 3.5097 -1.9989 H 0 0 0 0 0 0 -0.3268 4.4336 -0.5114 H 0 0 0 0 0 0 0.8906 4.9332 -1.6992 H 0 0 0 0 0 0 2.2707 5.5770 0.0991 H 0 0 0 0 0 0 3.5196 4.8698 1.1116 H 0 0 0 0 0 0 3.8815 5.3106 -0.5607 H 0 0 0 0 0 0 5.1969 3.3629 -1.4840 H 0 0 0 0 0 0 7.6623 3.3163 -1.2350 H 0 0 0 0 0 0 8.6928 2.3977 0.8366 H 0 0 0 0 0 0 7.2426 1.5272 2.6636 H 0 0 0 0 0 0 4.7795 1.5760 2.4298 H 0 0 0 0 0 0 0.7692 -0.5651 0.0137 H 0 0 0 0 0 0 -2.6637 1.1019 0.1065 H 0 0 0 0 0 0 -4.7967 -0.1614 0.1942 H 0 0 0 0 0 0 -0.4709 -2.6217 0.1203 H 0 0 0 0 0 0 -4.8612 -3.7280 0.2720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01496596 > 43.6617 > 6.18071e-05 > 1 > ZINC01496596-1028 $$$$ ZINC01496985 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.4875 9.8442 0.3457 C 0 0 0 0 0 0 1.0695 8.3956 0.2226 C 0 0 0 0 0 0 2.0113 7.3441 0.3205 C 0 0 0 0 0 0 1.6440 6.0466 0.2146 N 0 0 0 0 0 0 0.3218 5.8111 0.0100 C 0 0 0 0 0 0 -0.6173 6.8656 -0.0861 C 0 0 0 0 0 0 -0.2484 8.1634 0.0203 N 0 0 0 0 0 0 -0.1234 4.3630 -0.1137 C 0 0 0 0 0 0 0.9666 3.4116 0.0085 N 0 0 0 0 0 0 0.9266 2.0798 -0.0499 C 0 0 0 0 0 0 -0.2628 1.3697 -0.2548 C 0 0 0 0 0 0 -0.1664 -0.0333 -0.2942 C 0 0 0 0 0 0 1.0283 -0.6337 -0.1330 N 0 0 0 0 0 0 2.0907 0.1405 0.0539 C 0 0 0 0 0 0 2.1002 1.4656 0.1012 N 0 0 0 0 0 0 3.4219 -0.5552 0.2201 C 0 0 0 0 0 0 -1.3268 -0.9300 -0.5038 C 0 0 0 0 0 0 -1.3437 -2.2505 -0.0031 C 0 0 0 0 0 0 -2.4656 -3.0873 -0.2059 C 0 0 0 0 0 0 -3.5487 -2.5380 -0.9203 C 0 0 0 0 0 0 -3.5649 -1.2846 -1.4096 N 0 0 0 0 0 0 -2.4773 -0.5140 -1.2044 C 0 0 0 0 0 0 -2.5194 -4.4573 0.3065 C 0 0 0 0 0 0 -3.6176 -5.2525 0.5282 C 0 0 0 0 0 0 -3.2827 -6.5451 1.0276 C 0 0 0 0 0 0 -1.9330 -6.7231 1.1783 C 0 0 0 0 0 0 -1.0416 -5.3038 0.7087 S 0 0 0 0 0 0 2.5622 9.9553 0.2011 H 0 0 0 0 0 0 0.9788 10.4536 -0.4017 H 0 0 0 0 0 0 1.2307 10.2249 1.3341 H 0 0 0 0 0 0 3.0605 7.5422 0.4847 H 0 0 0 0 0 0 -1.6667 6.6673 -0.2485 H 0 0 0 0 0 0 -0.6103 4.2265 -1.0799 H 0 0 0 0 0 0 -0.8660 4.1568 0.6579 H 0 0 0 0 0 0 1.8713 3.8397 0.1596 H 0 0 0 0 0 0 -1.2074 1.8752 -0.3657 H 0 0 0 0 0 0 3.9470 -0.5834 -0.7339 H 0 0 0 0 0 0 4.0434 -0.0257 0.9422 H 0 0 0 0 0 0 3.2863 -1.5780 0.5714 H 0 0 0 0 0 0 -0.4893 -2.6105 0.5499 H 0 0 0 0 0 0 -4.4372 -3.1210 -1.1125 H 0 0 0 0 0 0 -2.5352 0.4794 -1.6237 H 0 0 0 0 0 0 -4.6439 -4.9612 0.3578 H 0 0 0 0 0 0 -4.0345 -7.2874 1.2547 H 0 0 0 0 0 0 -1.4053 -7.5964 1.5338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC01496985 > -111.113 > 0.000122776 > 1 > ZINC01496985-1029 $$$$ ZINC01497039 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 5.9759 -0.7371 -4.4055 C 0 0 0 0 0 0 5.5806 -0.6259 -2.9511 C 0 0 0 0 0 0 6.3770 -1.2144 -2.0668 N 0 0 0 0 0 0 6.0393 -1.1377 -0.7653 C 0 0 0 0 0 0 4.8779 -0.4441 -0.3780 C 0 0 0 0 0 0 4.1187 0.1366 -1.4007 C 0 0 0 0 0 0 4.4674 0.0444 -2.6836 N 0 0 0 0 0 0 2.9982 0.8220 -1.1701 N 0 0 0 0 0 0 2.3486 1.0749 0.0988 C 0 0 0 0 0 0 1.1162 1.9341 -0.0696 C 0 0 0 0 0 0 -0.0982 1.5822 0.5420 C 0 0 0 0 0 0 -1.2170 2.4082 0.3369 C 0 0 0 0 0 0 -1.1812 3.5225 -0.4185 N 0 0 0 0 0 0 -0.0154 3.8545 -1.0051 C 0 0 0 0 0 0 1.1581 3.0941 -0.8648 C 0 0 0 0 0 0 6.9512 -1.8099 0.1891 C 0 0 0 0 0 0 8.3204 -1.9994 -0.1012 C 0 0 0 0 0 0 9.1763 -2.6354 0.8276 C 0 0 0 0 0 0 8.5975 -3.0594 2.0402 C 0 0 0 0 0 0 7.2980 -2.8937 2.3480 N 0 0 0 0 0 0 6.5071 -2.2887 1.4386 C 0 0 0 0 0 0 10.6011 -2.8400 0.5620 C 0 0 0 0 0 0 11.6184 -3.0815 1.4532 C 0 0 0 0 0 0 12.8884 -3.2402 0.8253 C 0 0 0 0 0 0 12.8257 -3.1213 -0.5378 C 0 0 0 0 0 0 11.2016 -2.8114 -1.0814 S 0 0 0 0 0 0 5.4601 -1.5786 -4.8667 H 0 0 0 0 0 0 5.7105 0.1709 -4.9467 H 0 0 0 0 0 0 7.0501 -0.8924 -4.5060 H 0 0 0 0 0 0 4.5923 -0.3539 0.6569 H 0 0 0 0 0 0 2.5257 1.1723 -1.9893 H 0 0 0 0 0 0 3.0438 1.5807 0.7702 H 0 0 0 0 0 0 2.0814 0.1238 0.5612 H 0 0 0 0 0 0 -0.1835 0.6967 1.1541 H 0 0 0 0 0 0 -2.1666 2.1668 0.7914 H 0 0 0 0 0 0 -0.0176 4.7532 -1.6040 H 0 0 0 0 0 0 2.0703 3.4072 -1.3517 H 0 0 0 0 0 0 8.7099 -1.6396 -1.0417 H 0 0 0 0 0 0 9.1922 -3.5530 2.7945 H 0 0 0 0 0 0 5.4719 -2.1876 1.7286 H 0 0 0 0 0 0 11.5065 -3.1468 2.5258 H 0 0 0 0 0 0 13.7897 -3.4336 1.3893 H 0 0 0 0 0 0 13.6286 -3.1968 -1.2570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 M END > ZINC01497039 > -174.447 > 0.000151052 > 1 > ZINC01497039-1030 $$$$ ZINC01497074 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.1695 5.0294 2.0332 C 0 0 0 0 0 0 0.0991 3.6528 1.4139 C 0 0 0 0 0 0 1.2502 3.0202 1.2265 N 0 0 0 0 0 0 1.2106 1.7969 0.6671 C 0 0 0 0 0 0 -0.0239 1.2220 0.3092 C 0 0 0 0 0 0 -1.1773 1.9790 0.5523 C 0 0 0 0 0 0 -1.1054 3.1969 1.1031 N 0 0 0 0 0 0 -2.3845 1.4724 0.2344 N 0 0 0 0 0 0 -3.6747 1.8524 0.3586 C 0 0 0 0 0 0 -4.0941 3.1885 0.2193 C 0 0 0 0 0 0 -5.4605 3.4928 0.3401 C 0 0 0 0 0 0 -6.4051 2.5608 0.5695 N 0 0 0 0 0 0 -6.0060 1.2813 0.6913 C 0 0 0 0 0 0 -4.6622 0.8760 0.5878 C 0 0 0 0 0 0 2.5161 1.1255 0.4702 C 0 0 0 0 0 0 3.6240 1.3997 1.3022 C 0 0 0 0 0 0 4.8584 0.7386 1.1050 C 0 0 0 0 0 0 4.9232 -0.1865 0.0442 C 0 0 0 0 0 0 3.8875 -0.4693 -0.7672 N 0 0 0 0 0 0 2.7234 0.1762 -0.5514 C 0 0 0 0 0 0 6.0267 1.0006 1.9469 C 0 0 0 0 0 0 7.3523 0.7553 1.6823 C 0 0 0 0 0 0 8.2170 1.1353 2.7502 C 0 0 0 0 0 0 7.5417 1.6632 3.8185 C 0 0 0 0 0 0 5.8249 1.7056 3.5357 S 0 0 0 0 0 0 0.3045 5.7797 1.2552 H 0 0 0 0 0 0 -0.7471 5.2561 2.5779 H 0 0 0 0 0 0 1.0055 5.0970 2.7292 H 0 0 0 0 0 0 -0.0772 0.2380 -0.1280 H 0 0 0 0 0 0 -2.3065 0.5084 -0.0336 H 0 0 0 0 0 0 -3.3810 3.9784 0.0341 H 0 0 0 0 0 0 -5.8045 4.5121 0.2447 H 0 0 0 0 0 0 -6.7828 0.5537 0.8743 H 0 0 0 0 0 0 -4.4161 -0.1689 0.6989 H 0 0 0 0 0 0 3.5157 2.1252 2.0943 H 0 0 0 0 0 0 5.8342 -0.7283 -0.1626 H 0 0 0 0 0 0 1.9257 -0.0788 -1.2331 H 0 0 0 0 0 0 7.7376 0.3252 0.7692 H 0 0 0 0 0 0 9.2890 1.0092 2.6961 H 0 0 0 0 0 0 7.9424 2.0297 4.7528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 M END > ZINC01497074 > -132.768 > 7.44539e-05 > 1 > ZINC01497074-1031 $$$$ ZINC01497081 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 4.4223 7.9814 -0.2305 C 0 0 0 0 0 0 3.0898 7.2690 -0.2002 C 0 0 0 0 0 0 2.0092 8.0279 -0.0628 N 0 0 0 0 0 0 0.8105 7.4147 -0.0204 C 0 0 0 0 0 0 0.7318 6.0154 -0.1317 C 0 0 0 0 0 0 1.9374 5.3174 -0.2795 C 0 0 0 0 0 0 3.1154 5.9461 -0.3039 N 0 0 0 0 0 0 2.0127 3.9837 -0.3932 N 0 0 0 0 0 0 1.1518 2.9492 -0.3367 C 0 0 0 0 0 0 -0.0317 2.9254 -1.0977 C 0 0 0 0 0 0 -0.8739 1.8029 -1.0064 C 0 0 0 0 0 0 -0.6031 0.7405 -0.2250 N 0 0 0 0 0 0 0.5355 0.7604 0.4931 C 0 0 0 0 0 0 1.4451 1.8334 0.4670 C 0 0 0 0 0 0 -0.3698 8.2949 0.1438 C 0 0 0 0 0 0 -0.3490 9.6462 -0.2662 C 0 0 0 0 0 0 -1.4843 10.4727 -0.1091 C 0 0 0 0 0 0 -2.6240 9.8793 0.4713 C 0 0 0 0 0 0 -2.6795 8.5951 0.8696 N 0 0 0 0 0 0 -1.5772 7.8347 0.7086 C 0 0 0 0 0 0 -1.4739 11.8866 -0.5316 C 0 0 0 0 0 0 -0.3311 12.6947 -0.3266 C 0 0 0 0 0 0 -0.3175 14.0444 -0.7292 C 0 0 0 0 0 0 -1.4488 14.6069 -1.3452 C 0 0 0 0 0 0 -2.5926 13.8177 -1.5568 C 0 0 0 0 0 0 -2.6039 12.4684 -1.1525 C 0 0 0 0 0 0 -1.4369 15.9032 -1.7331 F 0 0 0 0 0 0 4.8137 8.0799 0.7814 H 0 0 0 0 0 0 5.1447 7.4263 -0.8289 H 0 0 0 0 0 0 4.3185 8.9778 -0.6601 H 0 0 0 0 0 0 -0.2110 5.4936 -0.1059 H 0 0 0 0 0 0 2.9811 3.7153 -0.3268 H 0 0 0 0 0 0 -0.2941 3.7415 -1.7541 H 0 0 0 0 0 0 -1.7880 1.7565 -1.5797 H 0 0 0 0 0 0 0.7299 -0.1063 1.1075 H 0 0 0 0 0 0 2.3403 1.7883 1.0690 H 0 0 0 0 0 0 0.5457 10.0508 -0.7163 H 0 0 0 0 0 0 -3.5249 10.4544 0.6273 H 0 0 0 0 0 0 -1.6703 6.8155 1.0531 H 0 0 0 0 0 0 0.5474 12.2875 0.1529 H 0 0 0 0 0 0 0.5595 14.6527 -0.5652 H 0 0 0 0 0 0 -3.4599 14.2510 -2.0323 H 0 0 0 0 0 0 -3.4918 11.8805 -1.3349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01497081 > -131.989 > 0.000149624 > 1 > ZINC01497081-1032 $$$$ ZINC01497193 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 5.8159 1.6976 0.7016 C 0 0 0 0 0 0 4.5241 0.9423 0.4904 C 0 0 0 0 0 0 3.4020 1.6504 0.5367 N 0 0 0 0 0 0 2.2382 0.9987 0.3492 C 0 0 0 0 0 0 2.2374 -0.3864 0.1036 C 0 0 0 0 0 0 3.4834 -1.0242 0.0729 C 0 0 0 0 0 0 4.6239 -0.3616 0.2668 N 0 0 0 0 0 0 3.6230 -2.3324 -0.1530 N 0 0 0 0 0 0 2.5900 -3.2941 -0.4855 C 0 0 0 0 0 0 3.1599 -4.6644 -0.6237 C 0 0 0 0 0 0 4.0290 -5.4021 0.1319 C 0 0 0 0 0 0 4.1912 -6.6447 -0.5417 C 0 0 0 0 0 0 3.4102 -6.5704 -1.6601 C 0 0 0 0 0 0 2.7757 -5.3679 -1.7242 O 0 0 0 0 0 0 1.0084 1.8219 0.4148 C 0 0 0 0 0 0 1.0212 3.2002 0.1070 C 0 0 0 0 0 0 -0.1657 3.9667 0.1671 C 0 0 0 0 0 0 -1.3428 3.2891 0.5414 C 0 0 0 0 0 0 -1.3896 1.9779 0.8402 N 0 0 0 0 0 0 -0.2396 1.2759 0.7785 C 0 0 0 0 0 0 -0.1890 5.3947 -0.1535 C 0 0 0 0 0 0 -1.2586 6.1819 -0.5053 C 0 0 0 0 0 0 -0.9014 7.5426 -0.7369 C 0 0 0 0 0 0 0.4355 7.7790 -0.5562 C 0 0 0 0 0 0 1.2872 6.3325 -0.0962 S 0 0 0 0 0 0 6.2354 1.9912 -0.2599 H 0 0 0 0 0 0 5.6480 2.5961 1.2954 H 0 0 0 0 0 0 6.5441 1.0759 1.2224 H 0 0 0 0 0 0 1.3231 -0.9310 -0.0648 H 0 0 0 0 0 0 4.5761 -2.6562 -0.2030 H 0 0 0 0 0 0 1.8267 -3.2902 0.2933 H 0 0 0 0 0 0 2.1049 -2.9923 -1.4148 H 0 0 0 0 0 0 4.4879 -5.0823 1.0563 H 0 0 0 0 0 0 4.8020 -7.4856 -0.2469 H 0 0 0 0 0 0 3.2005 -7.2466 -2.4766 H 0 0 0 0 0 0 1.9518 3.6611 -0.1881 H 0 0 0 0 0 0 -2.2850 3.8127 0.6088 H 0 0 0 0 0 0 -0.3277 0.2308 1.0354 H 0 0 0 0 0 0 -2.2779 5.8397 -0.6100 H 0 0 0 0 0 0 -1.6291 8.2883 -1.0236 H 0 0 0 0 0 0 0.9744 8.7096 -0.6628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC01497193 > -129.628 > 0.00013212 > 1 > ZINC01497193-1033 $$$$ ZINC01497220 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 5.8939 6.7436 0.6525 C 0 0 0 0 0 0 4.6648 5.8713 0.5463 C 0 0 0 0 0 0 3.4914 6.4637 0.7243 N 0 0 0 0 0 0 2.3864 5.7025 0.6331 C 0 0 0 0 0 0 2.4938 4.3283 0.3469 C 0 0 0 0 0 0 3.7846 3.7977 0.1738 C 0 0 0 0 0 0 4.8604 4.5920 0.2736 N 0 0 0 0 0 0 3.9158 2.4841 -0.1098 N 0 0 0 0 0 0 4.9115 1.5368 -0.2207 C 0 0 0 0 0 0 6.1734 1.8400 0.0455 N 0 0 0 0 0 0 7.0864 0.8670 -0.0753 C 0 0 0 0 0 0 6.7285 -0.4294 -0.4598 C 0 0 0 0 0 0 5.3690 -0.6412 -0.7079 C 0 0 0 0 0 0 4.4625 0.3434 -0.5843 N 0 0 0 0 0 0 1.0957 6.3980 0.8436 C 0 0 0 0 0 0 0.9382 7.7711 0.5532 C 0 0 0 0 0 0 -0.3051 8.4151 0.7520 C 0 0 0 0 0 0 -1.3608 7.6228 1.2448 C 0 0 0 0 0 0 -1.2443 6.3131 1.5308 N 0 0 0 0 0 0 -0.0440 5.7300 1.3361 C 0 0 0 0 0 0 -0.5051 9.8340 0.4532 C 0 0 0 0 0 0 -1.6797 10.5115 0.2325 C 0 0 0 0 0 0 -1.4867 11.9010 -0.0212 C 0 0 0 0 0 0 -0.1678 12.2689 0.0118 C 0 0 0 0 0 0 0.8686 10.9138 0.3565 S 0 0 0 0 0 0 6.0599 7.2673 -0.2881 H 0 0 0 0 0 0 5.7728 7.4814 1.4453 H 0 0 0 0 0 0 6.7770 6.1442 0.8751 H 0 0 0 0 0 0 1.6166 3.7076 0.2578 H 0 0 0 0 0 0 3.0339 2.0444 -0.2849 H 0 0 0 0 0 0 8.1129 1.1250 0.1394 H 0 0 0 0 0 0 7.4588 -1.2177 -0.5578 H 0 0 0 0 0 0 5.0014 -1.6114 -1.0077 H 0 0 0 0 0 0 1.7808 8.3225 0.1638 H 0 0 0 0 0 0 -2.3371 8.0496 1.4210 H 0 0 0 0 0 0 0.0016 4.6811 1.5886 H 0 0 0 0 0 0 -2.6657 10.0699 0.2382 H 0 0 0 0 0 0 -2.3120 12.5711 -0.2158 H 0 0 0 0 0 0 0.2614 13.2484 -0.1430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 M END > ZINC01497220 > -192.466 > 0.000111885 > 1 > ZINC01497220-1034 $$$$ ZINC01497227 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 5.9410 6.6931 0.4973 C 0 0 0 0 0 0 4.7036 5.8267 0.4623 C 0 0 0 0 0 0 3.5423 6.4290 0.6842 N 0 0 0 0 0 0 2.4310 5.6715 0.6564 C 0 0 0 0 0 0 2.5183 4.2924 0.3887 C 0 0 0 0 0 0 3.7972 3.7517 0.1656 C 0 0 0 0 0 0 4.8798 4.5421 0.2025 N 0 0 0 0 0 0 3.9096 2.4330 -0.1015 N 0 0 0 0 0 0 4.8953 1.4788 -0.2399 C 0 0 0 0 0 0 6.1687 1.7798 -0.0329 N 0 0 0 0 0 0 7.0713 0.8001 -0.1772 C 0 0 0 0 0 0 6.6911 -0.5003 -0.5249 C 0 0 0 0 0 0 5.3213 -0.7090 -0.7109 C 0 0 0 0 0 0 4.4254 0.2823 -0.5643 N 0 0 0 0 0 0 1.1555 6.3789 0.9148 C 0 0 0 0 0 0 0.9984 7.7514 0.6221 C 0 0 0 0 0 0 -0.2259 8.4128 0.8683 C 0 0 0 0 0 0 -1.2672 7.6348 1.4144 C 0 0 0 0 0 0 -1.1529 6.3250 1.7018 N 0 0 0 0 0 0 0.0307 5.7257 1.4588 C 0 0 0 0 0 0 -0.4018 9.8471 0.5690 C 0 0 0 0 0 0 0.6385 10.7719 0.8214 C 0 0 0 0 0 0 0.4743 12.1415 0.5365 C 0 0 0 0 0 0 -0.7351 12.6075 -0.0074 C 0 0 0 0 0 0 -1.7788 11.7019 -0.2650 C 0 0 0 0 0 0 -1.6124 10.3328 0.0216 C 0 0 0 0 0 0 -0.8942 13.9229 -0.2822 F 0 0 0 0 0 0 6.0563 7.2147 -0.4520 H 0 0 0 0 0 0 5.8686 7.4323 1.2947 H 0 0 0 0 0 0 6.8325 6.0898 0.6705 H 0 0 0 0 0 0 1.6355 3.6744 0.3505 H 0 0 0 0 0 0 3.0192 1.9944 -0.2305 H 0 0 0 0 0 0 8.1072 1.0561 -0.0109 H 0 0 0 0 0 0 7.4130 -1.2939 -0.6415 H 0 0 0 0 0 0 4.9367 -1.6820 -0.9789 H 0 0 0 0 0 0 1.8243 8.3004 0.1939 H 0 0 0 0 0 0 -2.2279 8.0772 1.6340 H 0 0 0 0 0 0 0.0751 4.6779 1.7161 H 0 0 0 0 0 0 1.5742 10.4392 1.2474 H 0 0 0 0 0 0 1.2744 12.8387 0.7358 H 0 0 0 0 0 0 -2.7063 12.0615 -0.6851 H 0 0 0 0 0 0 -2.4262 9.6559 -0.1943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01497227 > -187.944 > 0.000103339 > 1 > ZINC01497227-1035 $$$$ ZINC01498551 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.0800 0.9099 -0.3683 C 0 0 0 0 0 0 1.1499 1.5761 -0.2606 C 0 0 0 0 0 0 1.1430 2.9585 -0.0178 C 0 0 0 0 0 0 0.0163 3.6742 0.1172 N 0 0 0 0 0 0 -1.1806 3.0443 0.0153 C 0 0 0 0 0 0 -1.2608 1.6530 -0.2282 C 0 0 0 0 0 0 -2.4214 3.8542 0.1663 C 0 0 0 0 0 0 -3.5891 3.2148 0.0939 N 0 0 0 0 0 0 -4.7132 3.9338 0.2110 C 0 0 0 0 0 0 -4.6621 5.3163 0.4230 C 0 0 0 0 0 0 -3.3949 5.8996 0.4913 C 0 0 0 0 0 0 -2.2924 5.1645 0.3582 N 0 0 0 0 0 0 -3.2412 7.2293 0.7023 N 0 0 0 0 0 0 -4.0565 7.9590 1.6787 C 0 0 0 0 0 0 -4.3659 9.3964 1.2243 C 0 0 0 0 0 0 -3.0718 10.1533 0.9029 C 0 0 0 0 0 0 -2.2852 9.3742 -0.1558 C 0 0 0 0 0 0 -2.0130 7.9307 0.3056 C 0 0 0 0 0 0 -3.3733 11.4452 0.4137 O 0 0 0 0 0 0 -5.9863 3.1866 0.0985 C 0 0 0 0 0 0 -7.1522 3.8052 -0.4119 C 0 0 0 0 0 0 -8.3676 3.0978 -0.5114 C 0 0 0 0 0 0 -8.4365 1.7553 -0.0993 C 0 0 0 0 0 0 -7.2892 1.1222 0.4099 C 0 0 0 0 0 0 -6.0765 1.8342 0.5065 C 0 0 0 0 0 0 -9.6025 1.0754 -0.1932 F 0 0 0 0 0 0 -0.1170 -0.1533 -0.5558 H 0 0 0 0 0 0 2.0830 1.0421 -0.3623 H 0 0 0 0 0 0 2.0710 3.5039 0.0706 H 0 0 0 0 0 0 -2.2228 1.1687 -0.3083 H 0 0 0 0 0 0 -5.5601 5.9039 0.5115 H 0 0 0 0 0 0 -4.9887 7.4395 1.8949 H 0 0 0 0 0 0 -3.5064 7.9833 2.6203 H 0 0 0 0 0 0 -4.9279 9.9144 2.0019 H 0 0 0 0 0 0 -5.0082 9.3662 0.3425 H 0 0 0 0 0 0 -2.4658 10.2522 1.8051 H 0 0 0 0 0 0 -1.3421 9.8772 -0.3720 H 0 0 0 0 0 0 -2.8443 9.3534 -1.0924 H 0 0 0 0 0 0 -1.3211 7.9243 1.1485 H 0 0 0 0 0 0 -1.5142 7.3949 -0.5037 H 0 0 0 0 0 0 -3.7745 11.9525 1.1032 H 0 0 0 0 0 0 -7.1151 4.8316 -0.7450 H 0 0 0 0 0 0 -9.2491 3.5807 -0.9066 H 0 0 0 0 0 0 -7.3419 0.0906 0.7251 H 0 0 0 0 0 0 -5.2004 1.3386 0.8995 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01498551 > -131.753 > 7.47112e-05 > 1 > ZINC01498551-1036 $$$$ ZINC01498579 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.4415 7.3506 0.4521 C 0 0 0 0 0 0 -1.4008 5.9486 0.3181 C 0 0 0 0 0 0 -0.1701 5.3084 0.0514 C 0 0 0 0 0 0 0.9690 6.1375 -0.0652 C 0 0 0 0 0 0 0.9386 7.4848 0.0613 N 0 0 0 0 0 0 -0.2448 8.0719 0.3151 C 0 0 0 0 0 0 -0.0805 3.8377 -0.0973 C 0 0 0 0 0 0 -1.2099 3.1404 -0.0136 N 0 0 0 0 0 0 -1.1480 1.8030 -0.1349 C 0 0 0 0 0 0 0.0755 1.1611 -0.3643 C 0 0 0 0 0 0 1.2092 1.9729 -0.4451 C 0 0 0 0 0 0 1.1169 3.3025 -0.3062 N 0 0 0 0 0 0 2.4384 1.4504 -0.6741 N 0 0 0 0 0 0 2.6580 0.3697 -1.6408 C 0 0 0 0 0 0 3.7339 -0.6245 -1.1697 C 0 0 0 0 0 0 5.0422 0.1070 -0.8460 C 0 0 0 0 0 0 4.7653 1.1926 0.1991 C 0 0 0 0 0 0 3.6639 2.1565 -0.2791 C 0 0 0 0 0 0 5.9963 -0.8046 -0.3388 O 0 0 0 0 0 0 -2.4278 1.0700 -0.0082 C 0 0 0 0 0 0 -2.4647 -0.2518 0.4958 C 0 0 0 0 0 0 -3.6818 -0.9542 0.6086 C 0 0 0 0 0 0 -4.8860 -0.3434 0.2164 C 0 0 0 0 0 0 -4.8709 0.9694 -0.2861 C 0 0 0 0 0 0 -3.6511 1.6672 -0.3960 C 0 0 0 0 0 0 -6.0547 -1.0167 0.3231 F 0 0 0 0 0 0 -2.3705 7.8618 0.6567 H 0 0 0 0 0 0 -2.3125 5.3789 0.4221 H 0 0 0 0 0 0 1.9457 5.7236 -0.2684 H 0 0 0 0 0 0 -0.2379 9.1476 0.4117 H 0 0 0 0 0 0 0.1380 0.0902 -0.4566 H 0 0 0 0 0 0 1.7376 -0.1691 -1.8608 H 0 0 0 0 0 0 2.9666 0.8230 -2.5837 H 0 0 0 0 0 0 3.8991 -1.3792 -1.9391 H 0 0 0 0 0 0 3.3747 -1.1537 -0.2855 H 0 0 0 0 0 0 5.4433 0.5677 -1.7505 H 0 0 0 0 0 0 5.6773 1.7503 0.4148 H 0 0 0 0 0 0 4.4574 0.7318 1.1389 H 0 0 0 0 0 0 4.0157 2.7447 -1.1272 H 0 0 0 0 0 0 3.4525 2.8666 0.5219 H 0 0 0 0 0 0 6.2324 -1.4182 -1.0183 H 0 0 0 0 0 0 -1.5516 -0.7323 0.8137 H 0 0 0 0 0 0 -3.6965 -1.9612 0.9988 H 0 0 0 0 0 0 -5.7960 1.4390 -0.5860 H 0 0 0 0 0 0 -3.6497 2.6757 -0.7837 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01498579 > -105.29 > 4.96824e-05 > 1 > ZINC01498579-1037 $$$$ ZINC01498604 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.1703 -2.0700 0.4748 C 0 0 0 0 0 0 -2.3629 -2.8133 0.5876 C 0 0 0 0 0 0 -3.5894 -2.2380 0.2114 C 0 0 0 0 0 0 -3.6211 -0.9195 -0.2752 C 0 0 0 0 0 0 -2.4258 -0.1806 -0.3852 C 0 0 0 0 0 0 -1.1804 -0.7418 -0.0136 C 0 0 0 0 0 0 0.0739 0.0344 -0.1405 C 0 0 0 0 0 0 1.3169 -0.5641 -0.3813 C 0 0 0 0 0 0 2.4239 0.2839 -0.4614 C 0 0 0 0 0 0 2.2937 1.6045 -0.3120 N 0 0 0 0 0 0 1.0776 2.0930 -0.0931 C 0 0 0 0 0 0 -0.0314 1.3642 -0.0086 N 0 0 0 0 0 0 0.9489 3.5566 0.0648 C 0 0 0 0 0 0 2.0728 4.4036 -0.0408 C 0 0 0 0 0 0 1.8973 5.7840 0.1163 C 0 0 0 0 0 0 0.7024 6.3505 0.3644 N 0 0 0 0 0 0 -0.3713 5.5463 0.4669 C 0 0 0 0 0 0 -0.3024 4.1546 0.3258 C 0 0 0 0 0 0 3.6671 -0.1987 -0.7008 N 0 0 0 0 0 0 3.9160 -1.2693 -1.6717 C 0 0 0 0 0 0 5.0120 -2.2407 -1.1991 C 0 0 0 0 0 0 6.3019 -1.4807 -0.8670 C 0 0 0 0 0 0 5.9959 -0.4042 0.1796 C 0 0 0 0 0 0 4.8743 0.5352 -0.3003 C 0 0 0 0 0 0 7.2738 -2.3715 -0.3569 O 0 0 0 0 0 0 -4.7344 -2.9507 0.3180 F 0 0 0 0 0 0 -0.2400 -2.5244 0.7807 H 0 0 0 0 0 0 -2.3417 -3.8248 0.9657 H 0 0 0 0 0 0 -4.5634 -0.4769 -0.5625 H 0 0 0 0 0 0 -2.4613 0.8321 -0.7603 H 0 0 0 0 0 0 1.4136 -1.6318 -0.4825 H 0 0 0 0 0 0 3.0533 3.9968 -0.2395 H 0 0 0 0 0 0 2.7402 6.4550 0.0402 H 0 0 0 0 0 0 -1.3159 6.0300 0.6676 H 0 0 0 0 0 0 -1.1938 3.5521 0.4182 H 0 0 0 0 0 0 3.0094 -1.8278 -1.8999 H 0 0 0 0 0 0 4.2196 -0.8048 -2.6107 H 0 0 0 0 0 0 5.1978 -2.9887 -1.9704 H 0 0 0 0 0 0 4.6609 -2.7812 -0.3184 H 0 0 0 0 0 0 6.6970 -1.0090 -1.7684 H 0 0 0 0 0 0 6.8941 0.1736 0.4003 H 0 0 0 0 0 0 5.6952 -0.8745 1.1170 H 0 0 0 0 0 0 5.2154 1.1327 -1.1463 H 0 0 0 0 0 0 4.6444 1.2387 0.5014 H 0 0 0 0 0 0 7.5254 -2.9801 -1.0354 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01498604 > -163.19 > 7.7713e-05 > 1 > ZINC01498604-1038 $$$$ ZINC01498675 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.7890 7.8567 0.9776 C 0 0 0 0 0 0 -3.6936 7.6133 -0.0717 C 0 0 0 0 0 0 -3.3746 6.6656 -1.0621 C 0 0 0 0 0 0 -2.1572 5.9583 -1.0062 C 0 0 0 0 0 0 -1.2406 6.1880 0.0498 C 0 0 0 0 0 0 -1.5722 7.1485 1.0323 C 0 0 0 0 0 0 0.0455 5.4737 0.1484 C 0 0 0 0 0 0 1.2615 6.1541 0.2840 C 0 0 0 0 0 0 2.4140 5.3721 0.3901 C 0 0 0 0 0 0 2.3441 4.0419 0.3776 N 0 0 0 0 0 0 1.1479 3.4682 0.2656 C 0 0 0 0 0 0 -0.0008 4.1361 0.1654 N 0 0 0 0 0 0 1.0858 1.9806 0.2361 C 0 0 0 0 0 0 -0.1480 1.3215 0.0256 C 0 0 0 0 0 0 -0.1841 -0.0798 -0.0013 C 0 0 0 0 0 0 1.0138 -0.7863 0.1847 C 0 0 0 0 0 0 2.1956 -0.0569 0.3881 C 0 0 0 0 0 0 2.2360 1.2838 0.4153 N 0 0 0 0 0 0 3.6400 5.9354 0.5210 N 0 0 0 0 0 0 3.8713 7.1037 1.3765 C 0 0 0 0 0 0 4.9389 8.0500 0.7996 C 0 0 0 0 0 0 6.2437 7.2924 0.5269 C 0 0 0 0 0 0 5.9531 6.1182 -0.4126 C 0 0 0 0 0 0 4.8619 5.2000 0.1677 C 0 0 0 0 0 0 7.1910 8.1553 -0.0709 O 0 0 0 0 0 0 -1.8763 5.0721 -1.9922 F 0 0 0 0 0 0 -3.0282 8.5837 1.7411 H 0 0 0 0 0 0 -4.6289 8.1524 -0.1197 H 0 0 0 0 0 0 -4.0610 6.4774 -1.8745 H 0 0 0 0 0 0 -0.8821 7.3333 1.8427 H 0 0 0 0 0 0 1.2969 7.2308 0.2599 H 0 0 0 0 0 0 -1.0525 1.8944 -0.1186 H 0 0 0 0 0 0 -1.1148 -0.6037 -0.1628 H 0 0 0 0 0 0 1.0309 -1.8658 0.1707 H 0 0 0 0 0 0 3.1359 -0.5677 0.5341 H 0 0 0 0 0 0 2.9533 7.6615 1.5546 H 0 0 0 0 0 0 4.1924 6.7421 2.3541 H 0 0 0 0 0 0 5.1133 8.8732 1.4930 H 0 0 0 0 0 0 4.5663 8.4942 -0.1250 H 0 0 0 0 0 0 6.6559 6.9140 1.4638 H 0 0 0 0 0 0 6.8625 5.5437 -0.5921 H 0 0 0 0 0 0 5.6290 6.4925 -1.3848 H 0 0 0 0 0 0 5.2288 4.6876 1.0576 H 0 0 0 0 0 0 4.6388 4.4212 -0.5636 H 0 0 0 0 0 0 7.4333 8.8272 0.5483 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01498675 > -114.759 > 7.69484e-05 > 1 > ZINC01498675-1039 $$$$ ZINC01498703 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.1952 0.3812 0.8288 C 0 0 0 0 0 0 2.3836 1.3507 -0.1727 C 0 0 0 0 0 0 1.3489 1.6183 -1.0884 C 0 0 0 0 0 0 0.1259 0.9232 -1.0052 C 0 0 0 0 0 0 -0.0801 -0.0503 0.0037 C 0 0 0 0 0 0 0.9717 -0.3128 0.9109 C 0 0 0 0 0 0 -1.3412 -0.8038 0.1285 C 0 0 0 0 0 0 -1.3673 -2.2035 0.1807 C 0 0 0 0 0 0 -2.6200 -2.8055 0.3226 C 0 0 0 0 0 0 -3.7333 -2.0655 0.4189 N 0 0 0 0 0 0 -3.6228 -0.7418 0.3779 C 0 0 0 0 0 0 -2.4715 -0.0889 0.2542 N 0 0 0 0 0 0 -4.8597 0.0652 0.4827 C 0 0 0 0 0 0 -4.8330 1.4721 0.3571 C 0 0 0 0 0 0 -6.0334 2.2025 0.4630 C 0 0 0 0 0 0 -7.2274 1.5001 0.6911 C 0 0 0 0 0 0 -7.2777 0.1613 0.8138 N 0 0 0 0 0 0 -6.1202 -0.5328 0.7088 C 0 0 0 0 0 0 -2.7556 -4.1529 0.3815 N 0 0 0 0 0 0 -1.8130 -5.0012 1.1181 C 0 0 0 0 0 0 -1.5583 -6.3434 0.4097 C 0 0 0 0 0 0 -2.8795 -7.0763 0.1481 C 0 0 0 0 0 0 -3.8054 -6.1657 -0.6646 C 0 0 0 0 0 0 -4.0218 -4.8169 0.0457 C 0 0 0 0 0 0 -2.6397 -8.2700 -0.5706 O 0 0 0 0 0 0 -0.8360 1.1925 -1.9210 F 0 0 0 0 0 0 2.9863 0.1711 1.5349 H 0 0 0 0 0 0 3.3192 1.8872 -0.2413 H 0 0 0 0 0 0 1.4881 2.3567 -1.8641 H 0 0 0 0 0 0 0.8276 -1.0524 1.6849 H 0 0 0 0 0 0 -0.4614 -2.7762 0.0700 H 0 0 0 0 0 0 -3.9056 1.9966 0.1788 H 0 0 0 0 0 0 -6.0373 3.2782 0.3693 H 0 0 0 0 0 0 -8.1662 2.0270 0.7775 H 0 0 0 0 0 0 -6.2220 -1.6027 0.8157 H 0 0 0 0 0 0 -0.8633 -4.4964 1.2888 H 0 0 0 0 0 0 -2.2323 -5.1840 2.1082 H 0 0 0 0 0 0 -0.8940 -6.9591 1.0166 H 0 0 0 0 0 0 -1.0404 -6.1615 -0.5335 H 0 0 0 0 0 0 -3.3583 -7.3279 1.0961 H 0 0 0 0 0 0 -4.7658 -6.6550 -0.8305 H 0 0 0 0 0 0 -3.3765 -5.9879 -1.6519 H 0 0 0 0 0 0 -4.5948 -4.9579 0.9627 H 0 0 0 0 0 0 -4.6268 -4.1788 -0.6004 H 0 0 0 0 0 0 -2.1408 -8.8638 -0.0301 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01498703 > -88.3131 > 8.10165e-05 > 1 > ZINC01498703-1040 $$$$ ZINC01498729 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.7569 3.6765 0.9674 C 0 0 0 0 0 0 -3.6404 3.4888 -0.1111 C 0 0 0 0 0 0 -3.3156 2.5716 -1.1280 C 0 0 0 0 0 0 -2.1133 1.8392 -1.0694 C 0 0 0 0 0 0 -1.2188 2.0126 0.0154 C 0 0 0 0 0 0 -1.5552 2.9430 1.0247 C 0 0 0 0 0 0 0.0498 1.2691 0.1167 C 0 0 0 0 0 0 1.2805 1.9195 0.2706 C 0 0 0 0 0 0 2.4140 1.1100 0.3772 C 0 0 0 0 0 0 2.3151 -0.2218 0.3485 N 0 0 0 0 0 0 1.1056 -0.7585 0.2174 C 0 0 0 0 0 0 -0.0260 -0.0683 0.1189 N 0 0 0 0 0 0 1.0130 -2.2330 0.1896 C 0 0 0 0 0 0 2.1607 -3.0395 0.3443 C 0 0 0 0 0 0 2.0185 -4.4323 0.3110 C 0 0 0 0 0 0 0.8346 -5.0479 0.1389 N 0 0 0 0 0 0 -0.2617 -4.2819 -0.0109 C 0 0 0 0 0 0 -0.2266 -2.8823 0.0079 C 0 0 0 0 0 0 3.6516 1.6421 0.5261 N 0 0 0 0 0 0 3.9041 2.8124 1.3731 C 0 0 0 0 0 0 4.9576 3.7556 0.7659 C 0 0 0 0 0 0 6.2555 2.9956 0.4669 C 0 0 0 0 0 0 5.9432 1.8133 -0.4561 C 0 0 0 0 0 0 4.8639 0.9008 0.1549 C 0 0 0 0 0 0 7.1875 3.8524 -0.1622 O 0 0 0 0 0 0 -1.8237 0.9843 -2.0801 F 0 0 0 0 0 0 -3.0012 4.3797 1.7513 H 0 0 0 0 0 0 -4.5642 4.0474 -0.1610 H 0 0 0 0 0 0 -3.9858 2.4264 -1.9625 H 0 0 0 0 0 0 -0.8814 3.0845 1.8571 H 0 0 0 0 0 0 1.3388 2.9955 0.2597 H 0 0 0 0 0 0 3.1336 -2.5926 0.4854 H 0 0 0 0 0 0 2.8802 -5.0731 0.4269 H 0 0 0 0 0 0 -1.1969 -4.8041 -0.1496 H 0 0 0 0 0 0 -1.1345 -2.3108 -0.1191 H 0 0 0 0 0 0 2.9913 3.3708 1.5747 H 0 0 0 0 0 0 4.2506 2.4538 2.3432 H 0 0 0 0 0 0 5.1487 4.5826 1.4503 H 0 0 0 0 0 0 4.5633 4.1949 -0.1520 H 0 0 0 0 0 0 6.6913 2.6256 1.3965 H 0 0 0 0 0 0 6.8484 1.2372 -0.6510 H 0 0 0 0 0 0 5.5984 2.1804 -1.4240 H 0 0 0 0 0 0 5.2497 0.3978 1.0421 H 0 0 0 0 0 0 4.6262 0.1164 -0.5653 H 0 0 0 0 0 0 7.4411 4.5343 0.4417 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01498729 > -146.184 > 3.91413e-05 > 1 > ZINC01498729-1041 $$$$ ZINC01499136 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.2775 1.5231 -1.0767 C 0 0 0 0 0 0 -3.6417 1.9473 -2.2740 O 0 0 0 0 0 0 -3.2935 0.9901 -3.2050 C 0 0 0 0 0 0 -3.3937 -0.4042 -2.9675 C 0 0 0 0 0 0 -3.0128 -1.3295 -3.9576 C 0 0 0 0 0 0 -2.5270 -0.8768 -5.1967 C 0 0 0 0 0 0 -2.4216 0.5038 -5.4440 C 0 0 0 0 0 0 -2.8025 1.4369 -4.4565 C 0 0 0 0 0 0 -2.6650 2.9225 -4.7466 C 0 0 0 0 0 0 -1.6329 3.5234 -3.9266 N 0 0 0 0 0 0 -1.2257 4.7919 -3.9661 C 0 0 0 0 0 0 -1.6310 5.6172 -4.7847 O 0 0 0 0 0 0 -0.2240 5.1389 -2.8966 C 0 0 0 0 0 0 0.3199 6.4332 -2.8136 C 0 0 0 0 0 0 1.2366 6.7172 -1.7904 C 0 0 0 0 0 0 1.5688 5.6895 -0.8897 C 0 0 0 0 0 0 2.4750 5.9117 0.1556 C 0 0 0 0 0 0 2.8192 4.9649 1.0390 N 0 0 0 0 0 0 2.2638 3.7490 0.9050 C 0 0 0 0 0 0 1.3475 3.4057 -0.1052 C 0 0 0 0 0 0 0.9875 4.4123 -1.0312 C 0 0 0 0 0 0 0.1099 4.1628 -2.0243 N 0 0 0 0 0 0 0.8169 2.0314 -0.1587 C 0 0 0 0 0 0 1.6799 0.9072 0.0474 C 0 0 0 0 0 0 1.0352 -0.2980 -0.0329 C 0 0 0 0 0 0 -0.6572 -0.1027 -0.3724 S 0 0 0 0 0 0 -0.4775 1.6281 -0.3921 C 0 0 0 0 0 0 -4.5456 2.3974 -0.4838 H 0 0 0 0 0 0 -5.1955 0.9722 -1.2857 H 0 0 0 0 0 0 -3.6160 0.9053 -0.4686 H 0 0 0 0 0 0 -3.7521 -0.7933 -2.0272 H 0 0 0 0 0 0 -3.0898 -2.3892 -3.7628 H 0 0 0 0 0 0 -2.2311 -1.5873 -5.9552 H 0 0 0 0 0 0 -2.0406 0.8444 -6.3958 H 0 0 0 0 0 0 -3.6182 3.4150 -4.5475 H 0 0 0 0 0 0 -2.4387 3.0891 -5.8009 H 0 0 0 0 0 0 -1.2091 2.9826 -3.1820 H 0 0 0 0 0 0 0.0234 7.1881 -3.5320 H 0 0 0 0 0 0 1.6704 7.7030 -1.7001 H 0 0 0 0 0 0 2.9388 6.8780 0.2919 H 0 0 0 0 0 0 2.5645 3.0201 1.6434 H 0 0 0 0 0 0 2.7390 1.0098 0.2367 H 0 0 0 0 0 0 1.4513 -1.2887 0.0769 H 0 0 0 0 0 0 -1.3421 2.2446 -0.5979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 27 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 M END > ZINC01499136 > -97.0463 > 9.55472e-05 > 1 > ZINC01499136-1042 $$$$ ZINC01499137 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.9494 -3.1217 -3.4169 C 0 0 0 0 0 0 -3.6253 -2.5213 -3.5638 N 0 0 0 0 0 0 -2.5174 -3.4650 -3.4323 C 0 0 0 0 0 0 -3.4385 -1.1928 -3.7855 C 0 0 0 0 0 0 -4.5189 -0.3552 -4.1530 C 0 0 0 0 0 0 -4.3269 1.0224 -4.3752 C 0 0 0 0 0 0 -3.0498 1.5986 -4.2302 C 0 0 0 0 0 0 -1.9625 0.7711 -3.8754 C 0 0 0 0 0 0 -2.1574 -0.6057 -3.6561 C 0 0 0 0 0 0 -2.8646 3.0894 -4.4693 C 0 0 0 0 0 0 -1.8258 3.6609 -3.6346 N 0 0 0 0 0 0 -1.4512 4.9400 -3.6018 C 0 0 0 0 0 0 -1.9679 5.8228 -4.2860 O 0 0 0 0 0 0 -0.3227 5.2138 -2.6435 C 0 0 0 0 0 0 0.1862 6.5157 -2.4885 C 0 0 0 0 0 0 1.2460 6.7267 -1.5942 C 0 0 0 0 0 0 1.7539 5.6194 -0.8923 C 0 0 0 0 0 0 2.8178 5.7616 0.0092 C 0 0 0 0 0 0 3.3378 4.7347 0.6957 N 0 0 0 0 0 0 2.8037 3.5166 0.5052 C 0 0 0 0 0 0 1.7360 3.2548 -0.3705 C 0 0 0 0 0 0 1.1942 4.3408 -1.0933 C 0 0 0 0 0 0 0.1717 4.1605 -1.9551 N 0 0 0 0 0 0 1.2424 1.8771 -0.5023 C 0 0 0 0 0 0 2.1474 0.8055 -0.7840 C 0 0 0 0 0 0 1.5342 -0.4161 -0.8636 C 0 0 0 0 0 0 -0.1782 -0.2971 -0.5914 S 0 0 0 0 0 0 -0.0497 1.4252 -0.3753 C 0 0 0 0 0 0 -5.4408 -3.2020 -4.3873 H 0 0 0 0 0 0 -4.9039 -4.1199 -2.9801 H 0 0 0 0 0 0 -5.5773 -2.5168 -2.7612 H 0 0 0 0 0 0 -1.7777 -3.3037 -4.2177 H 0 0 0 0 0 0 -2.0261 -3.3426 -2.4661 H 0 0 0 0 0 0 -2.8458 -4.5017 -3.5134 H 0 0 0 0 0 0 -5.5129 -0.7552 -4.2784 H 0 0 0 0 0 0 -5.1715 1.6347 -4.6554 H 0 0 0 0 0 0 -0.9667 1.1758 -3.7654 H 0 0 0 0 0 0 -1.3000 -1.1963 -3.3729 H 0 0 0 0 0 0 -3.8023 3.6149 -4.2798 H 0 0 0 0 0 0 -2.6153 3.2502 -5.5195 H 0 0 0 0 0 0 -1.2966 3.0715 -3.0032 H 0 0 0 0 0 0 -0.2403 7.3317 -3.0597 H 0 0 0 0 0 0 1.6598 7.7156 -1.4559 H 0 0 0 0 0 0 3.2701 6.7268 0.1857 H 0 0 0 0 0 0 3.2472 2.7168 1.0805 H 0 0 0 0 0 0 3.2081 0.9602 -0.9231 H 0 0 0 0 0 0 1.9821 -1.3786 -1.0632 H 0 0 0 0 0 0 -0.9431 1.9976 -0.1675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 28 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 M END > ZINC01499137 > -101.429 > 9.05196e-05 > 1 > ZINC01499137-1043 $$$$ ZINC01499614 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.5797 0.7909 0.1681 C 0 0 0 0 0 0 -2.0775 1.0918 1.4637 O 0 0 0 0 0 0 -1.2859 0.7938 2.5511 C 0 0 0 0 0 0 0.0007 0.2088 2.4651 C 0 0 0 0 0 0 0.7402 -0.0609 3.6329 C 0 0 0 0 0 0 0.2103 0.2519 4.9046 C 0 0 0 0 0 0 -1.0748 0.8267 4.9959 C 0 0 0 0 0 0 -1.8089 1.0948 3.8236 C 0 0 0 0 0 0 -1.6428 1.1300 6.2126 O 0 0 0 0 0 0 -1.0327 0.8824 7.4098 C 0 0 0 0 0 0 -1.5893 1.1544 8.4728 O 0 0 0 0 0 0 0.3313 0.2803 7.3468 C 0 0 0 0 0 0 0.9230 -0.0038 6.1663 C 0 0 0 0 0 0 2.3302 -0.5883 6.1098 C 0 0 0 0 0 0 3.0555 -0.5537 7.4689 C 0 0 0 0 0 0 2.1616 -0.8983 8.5815 N 0 0 0 0 0 0 0.9894 -0.0119 8.6932 C 0 0 0 0 0 0 2.1577 -2.1376 9.1633 C 0 0 0 0 0 0 2.5961 -3.5643 8.4282 S 0 0 0 0 0 0 1.8758 -2.1504 10.4924 N 0 0 0 0 0 0 1.8693 -1.0900 11.4387 C 0 0 0 0 0 0 2.8662 -0.0862 11.4505 C 0 0 0 0 0 0 2.8370 0.9286 12.4263 C 0 0 0 0 0 0 1.8231 0.9388 13.4032 C 0 0 0 0 0 0 0.8422 -0.0714 13.4086 C 0 0 0 0 0 0 0.8700 -1.0877 12.4339 C 0 0 0 0 0 0 -1.3963 -0.2779 0.0497 H 0 0 0 0 0 0 -0.6625 1.3418 -0.0445 H 0 0 0 0 0 0 -2.3190 1.0824 -0.5778 H 0 0 0 0 0 0 0.4437 -0.0455 1.5143 H 0 0 0 0 0 0 1.7144 -0.5147 3.5331 H 0 0 0 0 0 0 -2.7917 1.5361 3.9007 H 0 0 0 0 0 0 2.2644 -1.6132 5.7418 H 0 0 0 0 0 0 2.9330 -0.0270 5.3955 H 0 0 0 0 0 0 3.9463 -1.1837 7.4476 H 0 0 0 0 0 0 3.4188 0.4583 7.6517 H 0 0 0 0 0 0 1.2889 0.9308 9.1520 H 0 0 0 0 0 0 0.2345 -0.4514 9.3477 H 0 0 0 0 0 0 1.7204 -3.0723 10.8697 H 0 0 0 0 0 0 3.6585 -0.0865 10.7158 H 0 0 0 0 0 0 3.5953 1.6982 12.4271 H 0 0 0 0 0 0 1.8003 1.7187 14.1512 H 0 0 0 0 0 0 0.0667 -0.0664 14.1608 H 0 0 0 0 0 0 0.1097 -1.8555 12.4494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01499614 > 41.9455 > 0.000116342 > 1 > ZINC01499614-1044 $$$$ ZINC01502085 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.2234 -0.3486 -1.6815 C 0 0 0 0 0 0 0.0478 -0.0079 -0.1947 C 0 0 0 0 0 0 1.0774 -0.7230 0.6916 C 0 0 0 0 0 0 0.0977 1.4303 0.0141 N 0 0 0 0 0 0 1.1428 2.3022 -0.2235 C 0 0 0 0 0 0 0.7009 3.5434 0.1303 C 0 0 0 0 0 0 -0.6343 3.3446 0.5768 C 0 0 0 0 0 0 -0.9904 2.0692 0.5048 N 0 0 0 0 0 0 1.4498 4.8097 0.0611 C 0 0 0 0 0 0 0.8907 6.0463 0.4390 C 0 0 0 0 0 0 1.6748 7.2114 0.3447 C 0 0 0 0 0 0 3.0026 7.1084 -0.1107 C 0 0 0 0 0 0 3.4631 5.8318 -0.4874 C 0 0 0 0 0 0 2.7180 4.7117 -0.3941 N 0 0 0 0 0 0 3.8546 8.3348 -0.2446 C 0 0 0 0 0 0 3.3496 9.4248 -0.5012 O 0 0 0 0 0 0 5.1619 8.1858 -0.0021 N 0 0 0 0 0 0 6.1202 9.2785 -0.0542 C 0 0 0 0 0 0 7.5490 8.7682 0.0045 C 0 0 0 0 0 0 8.4530 9.2960 0.9509 C 0 0 0 0 0 0 9.7779 8.8195 1.0070 C 0 0 0 0 0 0 10.2058 7.8164 0.1166 C 0 0 0 0 0 0 9.3085 7.2900 -0.8320 C 0 0 0 0 0 0 7.9832 7.7647 -0.8892 C 0 0 0 0 0 0 11.8273 7.2340 0.1867 Cl 0 0 0 0 0 0 -0.5308 0.1573 -2.2857 H 0 0 0 0 0 0 1.2036 -0.0470 -2.0511 H 0 0 0 0 0 0 0.1172 -1.4198 -1.8530 H 0 0 0 0 0 0 -0.9435 -0.3521 0.1076 H 0 0 0 0 0 0 0.9191 -0.4782 1.7427 H 0 0 0 0 0 0 0.9965 -1.8054 0.5906 H 0 0 0 0 0 0 2.0978 -0.4392 0.4334 H 0 0 0 0 0 0 2.0957 1.9813 -0.6161 H 0 0 0 0 0 0 -1.3454 4.0693 0.9452 H 0 0 0 0 0 0 -0.1267 6.1148 0.7934 H 0 0 0 0 0 0 1.2604 8.1698 0.6240 H 0 0 0 0 0 0 4.4638 5.6934 -0.8705 H 0 0 0 0 0 0 5.5165 7.2842 0.2731 H 0 0 0 0 0 0 5.9898 9.8462 -0.9779 H 0 0 0 0 0 0 5.9234 9.9665 0.7698 H 0 0 0 0 0 0 8.1369 10.0665 1.6396 H 0 0 0 0 0 0 10.4692 9.2229 1.7325 H 0 0 0 0 0 0 9.6410 6.5238 -1.5171 H 0 0 0 0 0 0 7.3047 7.3610 -1.6272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC01502085 > -30.7158 > 0.000102082 > 1 > ZINC01502085-1045 $$$$ ZINC01502403 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -10.6519 -3.4752 0.2745 C 0 0 0 0 0 0 -11.6041 -4.2791 0.9313 C 0 0 0 0 0 0 -12.9766 -4.0645 0.7151 C 0 0 0 0 0 0 -13.3928 -3.0454 -0.1592 C 0 0 0 0 0 0 -12.4376 -2.2440 -0.8147 C 0 0 0 0 0 0 -11.0527 -2.4452 -0.6088 C 0 0 0 0 0 0 -10.0538 -1.6031 -1.2962 C 0 0 0 0 0 0 -10.2866 -0.6683 -2.3420 C 0 0 0 0 0 0 -9.1649 -0.0866 -2.7330 N 0 0 0 0 0 0 -8.1870 -0.6174 -1.9559 N 0 0 0 0 0 0 -8.7067 -1.5507 -1.0756 C 0 0 0 0 0 0 -6.8355 -0.2100 -2.1111 C 0 0 0 0 0 0 -6.4038 0.4032 -3.3089 C 0 0 0 0 0 0 -5.0616 0.8017 -3.4652 C 0 0 0 0 0 0 -4.1299 0.6083 -2.4233 C 0 0 0 0 0 0 -4.5575 -0.0146 -1.2277 C 0 0 0 0 0 0 -5.8997 -0.4161 -1.0721 C 0 0 0 0 0 0 -2.7004 1.0282 -2.6143 C 0 0 0 0 0 0 -2.1759 1.0237 -3.7257 O 0 0 0 0 0 0 -2.0758 1.4563 -1.5142 N 0 0 0 0 0 0 -0.7016 1.9240 -1.4503 C 0 0 0 0 0 0 -0.0777 1.4318 -0.1407 C 0 0 1 0 0 0 -0.0143 0.3414 -0.1385 H 0 0 0 0 0 0 1.2910 2.0311 0.1795 C 0 0 0 0 0 0 1.3211 2.0841 1.7024 C 0 0 0 0 0 0 -0.0881 1.6649 2.1269 C 0 0 0 0 0 0 -0.8759 1.8415 0.9593 O 0 0 0 0 0 0 -14.1437 -5.0470 1.5189 Cl 0 0 0 0 0 0 -9.6052 -3.6660 0.4559 H 0 0 0 0 0 0 -11.2829 -5.0628 1.6015 H 0 0 0 0 0 0 -14.4468 -2.8784 -0.3262 H 0 0 0 0 0 0 -12.7865 -1.4664 -1.4775 H 0 0 0 0 0 0 -11.2126 -0.3976 -2.8281 H 0 0 0 0 0 0 -8.0846 -2.0925 -0.3808 H 0 0 0 0 0 0 -7.1014 0.5650 -4.1182 H 0 0 0 0 0 0 -4.7449 1.2615 -4.3913 H 0 0 0 0 0 0 -3.8594 -0.1964 -0.4234 H 0 0 0 0 0 0 -6.1996 -0.8759 -0.1432 H 0 0 0 0 0 0 -2.5866 1.4719 -0.6445 H 0 0 0 0 0 0 -0.7062 3.0136 -1.4924 H 0 0 0 0 0 0 -0.1148 1.5704 -2.3005 H 0 0 0 0 0 0 2.1056 1.4403 -0.2407 H 0 0 0 0 0 0 1.3713 3.0425 -0.2212 H 0 0 0 0 0 0 2.0748 1.4191 2.1255 H 0 0 0 0 0 0 1.5418 3.0972 2.0406 H 0 0 0 0 0 0 -0.1063 0.6132 2.4175 H 0 0 0 0 0 0 -0.4702 2.2547 2.9607 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01502403 > 22_R_27_21_24_23 > 9.61101 > 6.9854e-05 > 1 > 22_R_27_21_24_23 > 22_R_27_21_24_23 > ZINC01502403-1046 $$$$ ZINC01502404 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -6.2869 5.9264 -7.9266 C 0 0 0 0 0 0 -7.3394 6.7034 -8.4491 C 0 0 0 0 0 0 -7.8407 6.4367 -9.7352 C 0 0 0 0 0 0 -7.2865 5.3925 -10.4960 C 0 0 0 0 0 0 -6.2337 4.6181 -9.9703 C 0 0 0 0 0 0 -5.7171 4.8717 -8.6781 C 0 0 0 0 0 0 -4.6145 4.0578 -8.1292 C 0 0 0 0 0 0 -3.8205 3.1023 -8.8209 C 0 0 0 0 0 0 -2.9143 2.5567 -8.0267 N 0 0 0 0 0 0 -3.0985 3.1321 -6.8114 N 0 0 0 0 0 0 -4.1277 4.0569 -6.8528 C 0 0 0 0 0 0 -2.2821 2.7719 -5.7067 C 0 0 0 0 0 0 -1.0250 2.1599 -5.9128 C 0 0 0 0 0 0 -0.2123 1.8083 -4.8171 C 0 0 0 0 0 0 -0.6462 2.0480 -3.4960 C 0 0 0 0 0 0 -1.8993 2.6699 -3.2879 C 0 0 0 0 0 0 -2.7114 3.0245 -4.3840 C 0 0 0 0 0 0 0.2406 1.6777 -2.3415 C 0 0 0 0 0 0 1.4650 1.6875 -2.4472 O 0 0 0 0 0 0 -0.3933 1.2862 -1.2332 N 0 0 0 0 0 0 0.2457 0.8693 0.0034 C 0 0 0 0 0 0 -0.5765 1.3999 1.1820 C 0 0 2 0 0 0 -0.5547 2.4918 1.1970 H 0 0 0 0 0 0 -0.1609 0.8544 2.5475 C 0 0 0 0 0 0 -1.4620 0.8215 3.3408 C 0 0 0 0 0 0 -2.5403 1.1946 2.3212 C 0 0 0 0 0 0 -1.9256 0.9752 1.0606 O 0 0 0 0 0 0 -9.1295 7.3863 -10.3761 Cl 0 0 0 0 0 0 -5.9191 6.1571 -6.9386 H 0 0 0 0 0 0 -7.7631 7.5064 -7.8642 H 0 0 0 0 0 0 -7.6706 5.1855 -11.4840 H 0 0 0 0 0 0 -5.8303 3.8203 -10.5756 H 0 0 0 0 0 0 -3.8637 2.7924 -9.8548 H 0 0 0 0 0 0 -4.4197 4.6293 -5.9867 H 0 0 0 0 0 0 -0.6748 1.9630 -6.9161 H 0 0 0 0 0 0 0.7508 1.3487 -4.9917 H 0 0 0 0 0 0 -2.2451 2.8867 -2.2875 H 0 0 0 0 0 0 -3.6686 3.4847 -4.1936 H 0 0 0 0 0 0 -1.4018 1.2628 -1.2368 H 0 0 0 0 0 0 0.2878 -0.2203 0.0191 H 0 0 0 0 0 0 1.2729 1.2332 0.0697 H 0 0 0 0 0 0 0.2333 -0.1583 2.4535 H 0 0 0 0 0 0 0.6073 1.4689 3.0178 H 0 0 0 0 0 0 -1.6359 -0.1788 3.7393 H 0 0 0 0 0 0 -1.4538 1.5185 4.1795 H 0 0 0 0 0 0 -3.4488 0.6019 2.4323 H 0 0 0 0 0 0 -2.8085 2.2486 2.4122 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01502404 > 22_S_27_21_24_23 > 9.61101 > 8.44794e-05 > 1 > 22_S_27_21_24_23 > 22_S_27_21_24_23 > ZINC01502404-1047 $$$$ ZINC01503491 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.0604 1.4513 -0.0776 C 0 0 0 0 0 0 -0.5769 1.6889 1.1987 N 0 0 0 0 0 0 -0.0202 2.1723 2.3654 C 0 0 0 0 0 0 -1.0292 2.2147 3.2829 C 0 0 0 0 0 0 -2.1774 1.7382 2.5918 C 0 0 0 0 0 0 -1.8960 1.4220 1.3345 N 0 0 0 0 0 0 -0.9414 2.6596 4.6843 C 0 0 0 0 0 0 -2.0541 2.6790 5.5481 C 0 0 0 0 0 0 -1.8853 3.1169 6.8750 C 0 0 0 0 0 0 -0.6054 3.5100 7.3091 C 0 0 0 0 0 0 0.4391 3.4781 6.3648 C 0 0 0 0 0 0 0.2840 3.0545 5.0939 N 0 0 0 0 0 0 -0.3993 4.0038 8.7096 C 0 0 0 0 0 0 -1.3010 4.5829 9.3099 O 0 0 0 0 0 0 0.7774 3.7181 9.2788 N 0 0 0 0 0 0 1.1252 4.0926 10.6403 C 0 0 0 0 0 0 2.6014 3.8712 10.9180 C 0 0 0 0 0 0 3.0078 3.1225 12.0430 C 0 0 0 0 0 0 4.3780 2.9148 12.2981 C 0 0 0 0 0 0 5.3473 3.4559 11.4324 C 0 0 0 0 0 0 4.9466 4.2070 10.3111 C 0 0 0 0 0 0 3.5771 4.4154 10.0540 C 0 0 0 0 0 0 7.0236 3.2003 11.7455 Cl 0 0 0 0 0 0 -0.0329 0.3981 -0.3439 H 0 0 0 0 0 0 1.1172 1.7134 -0.0260 H 0 0 0 0 0 0 -0.4199 2.0576 -0.8460 H 0 0 0 0 0 0 1.0213 2.4429 2.4551 H 0 0 0 0 0 0 -3.1876 1.6123 2.9525 H 0 0 0 0 0 0 -3.0309 2.3695 5.2084 H 0 0 0 0 0 0 -2.7292 3.1448 7.5500 H 0 0 0 0 0 0 1.4375 3.7939 6.6306 H 0 0 0 0 0 0 1.4585 3.1796 8.7684 H 0 0 0 0 0 0 0.8922 5.1460 10.8093 H 0 0 0 0 0 0 0.5125 3.5179 11.3371 H 0 0 0 0 0 0 2.2735 2.7022 12.7153 H 0 0 0 0 0 0 4.6885 2.3405 13.1588 H 0 0 0 0 0 0 5.6928 4.6251 9.6513 H 0 0 0 0 0 0 3.2798 5.0013 9.1960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC01503491 > -33.5196 > 8.59058e-05 > 1 > ZINC01503491-1048 $$$$ ZINC01503545 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 4.6873 -4.9568 -0.0436 C 0 0 0 0 0 0 5.2738 -6.2354 -0.1291 C 0 0 0 0 0 0 6.6733 -6.3685 -0.1903 C 0 0 0 0 0 0 7.4881 -5.2220 -0.1647 C 0 0 0 0 0 0 6.9034 -3.9430 -0.0788 C 0 0 0 0 0 0 5.4969 -3.7968 -0.0193 C 0 0 0 0 0 0 4.9077 -2.5059 0.0651 N 0 0 0 0 0 0 3.5852 -2.1481 -0.1376 C 0 0 0 0 0 0 3.5019 -0.8001 0.0533 C 0 0 0 0 0 0 4.8248 -0.3911 0.3675 C 0 0 0 0 0 0 5.6624 -1.4177 0.3711 N 0 0 0 0 0 0 2.2980 0.0414 -0.0510 C 0 0 0 0 0 0 2.3268 1.4380 0.1303 C 0 0 0 0 0 0 1.1298 2.1695 0.0149 C 0 0 0 0 0 0 -0.0671 1.4834 -0.2631 C 0 0 0 0 0 0 0.0100 0.0903 -0.4525 C 0 0 0 0 0 0 1.1530 -0.6164 -0.3364 N 0 0 0 0 0 0 -1.3542 2.2378 -0.4147 C 0 0 0 0 0 0 -1.3546 3.3824 -0.8620 O 0 0 0 0 0 0 -2.4610 1.6201 0.0235 N 0 0 0 0 0 0 -3.7754 2.1760 -0.0036 C 0 0 0 0 0 0 -4.7205 1.8126 1.1224 C 0 0 0 0 0 0 -4.9358 1.2347 -0.2496 C 0 0 0 0 0 0 7.3873 -7.9345 -0.2951 Cl 0 0 0 0 0 0 3.6123 -4.8851 0.0117 H 0 0 0 0 0 0 4.6508 -7.1176 -0.1454 H 0 0 0 0 0 0 8.5624 -5.3230 -0.2104 H 0 0 0 0 0 0 7.5430 -3.0723 -0.0611 H 0 0 0 0 0 0 2.8121 -2.8527 -0.4016 H 0 0 0 0 0 0 5.2002 0.5973 0.5885 H 0 0 0 0 0 0 3.2487 1.9552 0.3494 H 0 0 0 0 0 0 1.1330 3.2427 0.1440 H 0 0 0 0 0 0 -0.8704 -0.4866 -0.6962 H 0 0 0 0 0 0 -2.3616 0.7052 0.4317 H 0 0 0 0 0 0 -3.8810 3.1819 -0.4107 H 0 0 0 0 0 0 -4.3608 1.1423 1.9009 H 0 0 0 0 0 0 -5.4157 2.5801 1.4585 H 0 0 0 0 0 0 -5.7748 1.6166 -0.8288 H 0 0 0 0 0 0 -4.7205 0.1771 -0.3902 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC01503545 > -10.1301 > 0.000120463 > 1 > ZINC01503545-1049 $$$$ ZINC01504136 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.1284 3.5070 -0.2489 C 0 0 0 0 0 0 6.0825 2.1064 -0.3759 C 0 0 0 0 0 0 4.8527 1.4276 -0.2622 C 0 0 0 0 0 0 3.6507 2.1376 -0.0199 C 0 0 0 0 0 0 3.7149 3.5475 0.1049 C 0 0 0 0 0 0 4.9440 4.2277 -0.0085 C 0 0 0 0 0 0 2.3561 1.4228 0.1001 C 0 0 0 0 0 0 2.3687 0.0943 -0.0063 N 0 0 0 0 0 0 1.2077 -0.5717 0.0910 C 0 0 0 0 0 0 0.0120 0.1235 0.3212 C 0 0 0 0 0 0 0.0930 1.5169 0.4256 C 0 0 0 0 0 0 1.2643 2.1505 0.3099 N 0 0 0 0 0 0 -1.0082 2.2728 0.6549 N 0 0 0 0 0 0 -2.0466 1.8691 1.6085 C 0 0 0 0 0 0 -3.4584 2.2492 1.1283 C 0 0 0 0 0 0 -3.5392 3.7493 0.8202 C 0 0 0 0 0 0 -2.4647 4.1088 -0.2112 C 0 0 0 0 0 0 -1.0651 3.6901 0.2750 C 0 0 0 0 0 0 -4.8152 4.0721 0.3043 O 0 0 0 0 0 0 1.2896 -2.0429 -0.0552 C 0 0 0 0 0 0 2.4765 -2.7486 0.2460 C 0 0 0 0 0 0 2.5191 -4.1472 0.1030 C 0 0 0 0 0 0 1.3620 -4.8081 -0.3430 C 0 0 0 0 0 0 0.2164 -4.1621 -0.6368 N 0 0 0 0 0 0 0.1940 -2.8186 -0.4964 C 0 0 0 0 0 0 4.1051 -5.1179 0.5072 Br 0 0 0 0 0 0 7.0710 4.0281 -0.3363 H 0 0 0 0 0 0 6.9903 1.5504 -0.5612 H 0 0 0 0 0 0 4.8358 0.3523 -0.3636 H 0 0 0 0 0 0 2.8148 4.1158 0.2896 H 0 0 0 0 0 0 4.9758 5.3033 0.0890 H 0 0 0 0 0 0 -0.9356 -0.3840 0.3935 H 0 0 0 0 0 0 -2.0099 0.8012 1.8187 H 0 0 0 0 0 0 -1.8381 2.3635 2.5582 H 0 0 0 0 0 0 -4.1911 1.9758 1.8881 H 0 0 0 0 0 0 -3.7044 1.6718 0.2356 H 0 0 0 0 0 0 -3.3740 4.3248 1.7326 H 0 0 0 0 0 0 -2.4808 5.1800 -0.4153 H 0 0 0 0 0 0 -2.6803 3.6124 -1.1586 H 0 0 0 0 0 0 -0.7647 4.2928 1.1327 H 0 0 0 0 0 0 -0.3449 3.9007 -0.5172 H 0 0 0 0 0 0 -5.4674 3.9280 0.9735 H 0 0 0 0 0 0 3.3551 -2.2235 0.5910 H 0 0 0 0 0 0 1.3543 -5.8812 -0.4647 H 0 0 0 0 0 0 -0.7433 -2.3484 -0.7539 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 M END > ZINC01504136 > -95.3436 > 0.000123987 > 1 > ZINC01504136-1050 $$$$ ZINC01508388 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.0795 1.1167 2.6303 C 0 0 0 0 0 0 -0.6631 1.6292 1.3888 C 0 0 0 0 0 0 -0.0960 1.0512 0.0752 C 0 0 0 0 0 0 -0.8045 1.5598 -1.2017 C 0 0 0 0 0 0 -1.7915 2.2784 -1.0342 O 0 0 0 0 0 0 -0.3502 1.2301 -2.4455 N 0 0 0 0 0 0 -0.8998 1.6899 -3.6817 C 0 0 0 0 0 0 -2.0111 2.5277 -3.9388 C 0 0 0 0 0 0 -2.3582 2.8053 -5.2793 C 0 0 0 0 0 0 -1.6142 2.2548 -6.3476 C 0 0 0 0 0 0 -0.5067 1.4223 -6.0865 C 0 0 0 0 0 0 -0.1702 1.1646 -4.7451 C 0 0 0 0 0 0 0.9656 0.3261 -4.2416 C 0 0 1 0 0 0 0.6842 0.3946 -2.7301 C 0 0 0 0 0 0 1.3228 -0.3156 -1.9490 O 0 0 0 0 0 0 1.0247 -1.0279 -4.8148 N 0 0 1 0 0 0 2.1909 -1.3487 -5.4450 N 0 0 0 0 0 0 3.0503 -0.3953 -5.5111 C 0 0 0 0 0 0 2.5289 1.0888 -4.6983 S 0 0 0 0 0 0 4.3459 -0.5875 -6.2035 C 0 0 0 0 0 0 5.2663 0.4829 -6.2596 C 0 0 0 0 0 0 6.4996 0.3042 -6.9178 C 0 0 0 0 0 0 6.8107 -0.9336 -7.5153 C 0 0 0 0 0 0 5.8902 -1.9989 -7.4581 C 0 0 0 0 0 0 4.6542 -1.8310 -6.8025 C 0 0 0 0 0 0 0.0141 0.0311 2.7108 H 0 0 0 0 0 0 1.1353 1.3878 2.6009 H 0 0 0 0 0 0 -0.3458 1.5418 3.5400 H 0 0 0 0 0 0 -0.6117 2.7190 1.3639 H 0 0 0 0 0 0 -1.7213 1.3766 1.4754 H 0 0 0 0 0 0 -0.1735 -0.0360 0.1073 H 0 0 0 0 0 0 0.9632 1.3031 0.0141 H 0 0 0 0 0 0 -2.6093 2.9596 -3.1503 H 0 0 0 0 0 0 -3.2058 3.4415 -5.4891 H 0 0 0 0 0 0 -1.8954 2.4717 -7.3681 H 0 0 0 0 0 0 0.0714 0.9918 -6.8921 H 0 0 0 0 0 0 0.6222 -1.7631 -4.2415 H 0 0 0 0 0 0 5.0474 1.4394 -5.8090 H 0 0 0 0 0 0 7.2086 1.1182 -6.9648 H 0 0 0 0 0 0 7.7576 -1.0665 -8.0192 H 0 0 0 0 0 0 6.1309 -2.9468 -7.9174 H 0 0 0 0 0 0 3.9568 -2.6559 -6.7664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01508388 > 13_R_19_16_14_12 > 57.3885 > 7.67326e-05 > 1 > 13_R_19_16_14_12 > 16_S_17_13_37 > 13_R_19_16_14_12 > 16_S_17_13_37 > ZINC01508388-1051 $$$$ ZINC01508391 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -9.4310 -0.5235 -5.2459 C 0 0 0 0 0 0 -9.5698 -0.5487 -3.7176 C 0 0 0 0 0 0 -8.2070 -0.5003 -2.9953 C 0 0 0 0 0 0 -8.3047 -0.5029 -1.4520 C 0 0 0 0 0 0 -9.4310 -0.6431 -0.9722 O 0 0 0 0 0 0 -7.1968 -0.3514 -0.6698 N 0 0 0 0 0 0 -7.1878 -0.2869 0.7576 C 0 0 0 0 0 0 -8.2480 -0.3905 1.6894 C 0 0 0 0 0 0 -7.9515 -0.3179 3.0682 C 0 0 0 0 0 0 -6.6207 -0.1491 3.5136 C 0 0 0 0 0 0 -5.5682 -0.0444 2.5815 C 0 0 0 0 0 0 -5.8836 -0.1094 1.2122 C 0 0 0 0 0 0 -4.9326 -0.0081 0.0581 C 0 0 2 0 0 0 -5.9114 -0.2573 -1.1031 C 0 0 0 0 0 0 -5.4839 -0.4139 -2.2498 O 0 0 0 0 0 0 -3.7866 -0.9284 0.1299 N 0 0 2 0 0 0 -2.5570 -0.3398 0.0890 N 0 0 0 0 0 0 -2.5726 0.9451 0.0646 C 0 0 0 0 0 0 -4.2027 1.6350 0.0186 S 0 0 0 0 0 0 -1.3099 1.7200 0.0605 C 0 0 0 0 0 0 -0.0646 1.0500 0.0824 C 0 0 0 0 0 0 1.1281 1.8002 0.0788 C 0 0 0 0 0 0 1.0778 3.2083 0.0538 C 0 0 0 0 0 0 -0.1650 3.8723 0.0327 C 0 0 0 0 0 0 -1.3640 3.1316 0.0361 C 0 0 0 0 0 0 -8.9314 0.3850 -5.5838 H 0 0 0 0 0 0 -8.8546 -1.3767 -5.6052 H 0 0 0 0 0 0 -10.4098 -0.5604 -5.7252 H 0 0 0 0 0 0 -10.1110 -1.4493 -3.4224 H 0 0 0 0 0 0 -10.1855 0.2941 -3.3989 H 0 0 0 0 0 0 -7.6778 0.3986 -3.3130 H 0 0 0 0 0 0 -7.6127 -1.3592 -3.3084 H 0 0 0 0 0 0 -9.2759 -0.5290 1.3887 H 0 0 0 0 0 0 -8.7515 -0.3980 3.7900 H 0 0 0 0 0 0 -6.4088 -0.1010 4.5721 H 0 0 0 0 0 0 -4.5448 0.0829 2.9058 H 0 0 0 0 0 0 -3.8787 -1.7841 -0.4092 H 0 0 0 0 0 0 -0.0120 -0.0294 0.1023 H 0 0 0 0 0 0 2.0823 1.2936 0.0954 H 0 0 0 0 0 0 1.9949 3.7800 0.0512 H 0 0 0 0 0 0 -0.1984 4.9521 0.0141 H 0 0 0 0 0 0 -2.3055 3.6599 0.0204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01508391 > 13_S_19_16_14_12 > 57.3885 > 0.000141914 > 1 > 13_S_19_16_14_12 > 16_R_17_13_37 > 13_S_19_16_14_12 > 16_R_17_13_37 > ZINC01508391-1052 $$$$ ZINC01509218 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.6772 1.7548 1.5966 C 0 0 0 0 0 0 -0.1485 1.4694 0.1883 C 0 0 0 0 0 0 0.0370 0.0730 0.0366 O 0 0 0 0 0 0 0.4946 -0.4133 -1.1331 C 0 0 0 0 0 0 0.7745 0.2958 -2.0989 O 0 0 0 0 0 0 0.6307 -1.8736 -1.1444 C 0 0 0 0 0 0 1.1811 -2.7095 -2.0999 C 0 0 0 0 0 0 1.0652 -4.0652 -1.7531 N 0 0 0 0 0 0 0.4754 -4.2542 -0.5759 C 0 0 0 0 0 0 -0.0150 -2.7686 0.2184 S 0 0 0 0 0 0 0.3090 -5.5755 -0.1167 N 0 0 0 0 0 0 -0.2667 -5.9888 1.0203 C 0 0 0 0 0 0 -0.6703 -5.2463 1.9135 O 0 0 0 0 0 0 -0.3077 -7.4806 1.1917 C 0 0 0 0 0 0 -0.5246 -8.3395 0.0877 C 0 0 0 0 0 0 -0.5710 -9.7357 0.2696 C 0 0 0 0 0 0 -0.4103 -10.2884 1.5560 C 0 0 0 0 0 0 -0.2136 -9.4374 2.6619 C 0 0 0 0 0 0 -0.1678 -8.0415 2.4799 C 0 0 0 0 0 0 -0.4653 -11.7892 1.7523 C 0 0 0 0 0 0 1.8436 -2.3932 -3.3701 C 0 0 0 0 0 0 1.4424 -3.0462 -4.5558 C 0 0 0 0 0 0 2.0772 -2.7590 -5.7805 C 0 0 0 0 0 0 3.1228 -1.8173 -5.8270 C 0 0 0 0 0 0 3.5341 -1.1665 -4.6481 C 0 0 0 0 0 0 2.8986 -1.4566 -3.4246 C 0 0 0 0 0 0 -1.6299 1.2526 1.7662 H 0 0 0 0 0 0 0.0246 1.4090 2.3559 H 0 0 0 0 0 0 -0.8310 2.8237 1.7443 H 0 0 0 0 0 0 0.7976 1.9886 0.0281 H 0 0 0 0 0 0 -0.8543 1.8329 -0.5601 H 0 0 0 0 0 0 0.6627 -6.2956 -0.7227 H 0 0 0 0 0 0 -0.6713 -7.9393 -0.9050 H 0 0 0 0 0 0 -0.7382 -10.3804 -0.5816 H 0 0 0 0 0 0 -0.1019 -9.8489 3.6549 H 0 0 0 0 0 0 -0.0236 -7.3951 3.3349 H 0 0 0 0 0 0 -1.4894 -12.1044 1.9536 H 0 0 0 0 0 0 -0.1125 -12.3125 0.8632 H 0 0 0 0 0 0 0.1597 -12.0951 2.5918 H 0 0 0 0 0 0 0.6422 -3.7712 -4.5223 H 0 0 0 0 0 0 1.7613 -3.2616 -6.6831 H 0 0 0 0 0 0 3.6095 -1.5946 -6.7656 H 0 0 0 0 0 0 4.3360 -0.4433 -4.6808 H 0 0 0 0 0 0 3.2197 -0.9538 -2.5243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01509218 > -11.1342 > 0.000117051 > 1 > ZINC01509218-1053 $$$$ ZINC01509452 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.1786 9.5606 1.0944 C 0 0 0 0 0 0 1.0756 9.3477 0.0443 C 0 0 0 0 0 0 1.3814 10.1261 -1.2461 C 0 0 0 0 0 0 0.9052 7.8529 -0.2590 C 0 0 0 0 0 0 1.8477 7.2217 -0.7316 O 0 0 0 0 0 0 -0.2926 7.3239 0.0258 N 0 0 0 0 0 0 -0.7180 5.9926 -0.1584 C 0 0 0 0 0 0 -1.9470 5.6649 0.2367 N 0 0 0 0 0 0 -2.2568 4.3150 0.0041 C 0 0 0 0 0 0 -1.2064 3.6399 -0.5816 C 0 0 0 0 0 0 0.1815 4.6602 -0.8688 S 0 0 0 0 0 0 -1.1217 2.2570 -1.0344 C 0 0 0 0 0 0 -1.9070 1.8402 -1.8853 O 0 0 0 0 0 0 -0.0814 1.3802 -0.4170 C 0 0 0 0 0 0 0.5481 1.7099 0.8087 C 0 0 0 0 0 0 1.5176 0.8542 1.3678 C 0 0 0 0 0 0 1.8641 -0.3424 0.7131 C 0 0 0 0 0 0 1.2383 -0.6853 -0.4998 C 0 0 0 0 0 0 0.2692 0.1703 -1.0595 C 0 0 0 0 0 0 -3.5806 3.8206 0.4043 C 0 0 0 0 0 0 -4.7285 4.6110 0.1757 C 0 0 0 0 0 0 -6.0046 4.1473 0.5513 C 0 0 0 0 0 0 -6.1434 2.8868 1.1624 C 0 0 0 0 0 0 -5.0051 2.0932 1.3991 C 0 0 0 0 0 0 -3.7298 2.5589 1.0230 C 0 0 0 0 0 0 3.1489 9.2251 0.7244 H 0 0 0 0 0 0 2.2718 10.6136 1.3603 H 0 0 0 0 0 0 1.9672 9.0069 2.0100 H 0 0 0 0 0 0 0.1412 9.7324 0.4554 H 0 0 0 0 0 0 2.3275 9.8078 -1.6869 H 0 0 0 0 0 0 0.6031 9.9742 -1.9950 H 0 0 0 0 0 0 1.4492 11.1969 -1.0540 H 0 0 0 0 0 0 -0.9811 7.9400 0.4234 H 0 0 0 0 0 0 0.2946 2.6185 1.3358 H 0 0 0 0 0 0 1.9957 1.1157 2.3010 H 0 0 0 0 0 0 2.6081 -0.9983 1.1420 H 0 0 0 0 0 0 1.5007 -1.6054 -1.0023 H 0 0 0 0 0 0 -0.2062 -0.1055 -1.9911 H 0 0 0 0 0 0 -4.6286 5.5784 -0.2951 H 0 0 0 0 0 0 -6.8764 4.7587 0.3687 H 0 0 0 0 0 0 -7.1218 2.5293 1.4496 H 0 0 0 0 0 0 -5.1095 1.1261 1.8697 H 0 0 0 0 0 0 -2.8666 1.9410 1.2202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01509452 > -1.49026 > 8.18963e-05 > 1 > ZINC01509452-1054 $$$$ ZINC01509721 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.9509 1.1786 2.0816 C 0 0 0 0 0 0 -0.6457 1.9186 1.8752 C 0 0 0 0 0 0 0.5718 1.3445 2.2833 C 0 0 0 0 0 0 1.7781 2.0411 2.0890 C 0 0 0 0 0 0 1.7934 3.3116 1.4743 C 0 0 0 0 0 0 0.5629 3.8905 1.0633 C 0 0 0 0 0 0 -0.6459 3.1907 1.2741 C 0 0 0 0 0 0 0.5108 5.2372 0.3634 C 0 0 2 0 0 0 -0.4886 5.3265 -0.0580 H 0 0 0 0 0 0 1.4838 5.2451 -0.7410 N 0 0 0 0 0 0 2.8249 5.7417 -0.4127 C 0 0 0 0 0 0 3.5673 4.9769 0.6934 C 0 0 0 0 0 0 4.7132 5.3318 0.9463 O 0 0 0 0 0 0 3.0688 3.9391 1.3911 N 0 0 0 0 0 0 1.2941 4.5800 -1.9123 C 0 0 0 0 0 0 2.1943 4.3693 -2.7256 O 0 0 0 0 0 0 -0.0731 4.0367 -2.2239 C 0 0 0 0 0 0 -0.2676 2.6379 -2.2027 C 0 0 0 0 0 0 -1.5319 2.0859 -2.4838 C 0 0 0 0 0 0 -2.6100 2.9310 -2.8054 C 0 0 0 0 0 0 -2.4193 4.3251 -2.8528 C 0 0 0 0 0 0 -1.1566 4.8837 -2.5708 C 0 0 0 0 0 0 -0.9807 6.6024 -2.6570 Cl 0 0 0 0 0 0 0.5462 6.4643 1.2851 C 0 0 0 0 0 0 0.3497 7.7478 0.7264 C 0 0 0 0 0 0 0.3720 8.8966 1.5399 C 0 0 0 0 0 0 0.5854 8.7738 2.9252 C 0 0 0 0 0 0 0.7728 7.5009 3.4949 C 0 0 0 0 0 0 0.7500 6.3517 2.6812 C 0 0 0 0 0 0 -2.6024 1.3002 1.2156 H 0 0 0 0 0 0 -1.7816 0.1114 2.2272 H 0 0 0 0 0 0 -2.4689 1.5665 2.9591 H 0 0 0 0 0 0 0.5875 0.3713 2.7528 H 0 0 0 0 0 0 2.6991 1.5839 2.4213 H 0 0 0 0 0 0 -1.5840 3.6267 0.9608 H 0 0 0 0 0 0 2.7621 6.7846 -0.1062 H 0 0 0 0 0 0 3.4869 5.7710 -1.2793 H 0 0 0 0 0 0 3.7746 3.5403 1.9900 H 0 0 0 0 0 0 0.5595 1.9854 -1.9583 H 0 0 0 0 0 0 -1.6716 1.0143 -2.4565 H 0 0 0 0 0 0 -3.5804 2.5102 -3.0263 H 0 0 0 0 0 0 -3.2446 4.9720 -3.1129 H 0 0 0 0 0 0 0.1862 7.8586 -0.3359 H 0 0 0 0 0 0 0.2263 9.8729 1.1004 H 0 0 0 0 0 0 0.6045 9.6549 3.5503 H 0 0 0 0 0 0 0.9351 7.4049 4.5588 H 0 0 0 0 0 0 0.8956 5.3886 3.1479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01509721 > 8_R_10_6_24_9 > 9.77004 > 9.70256e-05 > 1 > 8_R_10_6_24_9 > 8_R_10_6_24_9 > ZINC01509721-1055 $$$$ ZINC01509727 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.1416 7.3256 -3.9675 C 0 0 0 0 0 0 0.8826 6.7764 -3.3295 C 0 0 0 0 0 0 -0.3455 6.8354 -4.0121 C 0 0 0 0 0 0 -1.5087 6.3242 -3.4096 C 0 0 0 0 0 0 -1.4707 5.7588 -2.1166 C 0 0 0 0 0 0 -0.2313 5.7013 -1.4262 C 0 0 0 0 0 0 0.9339 6.2101 -2.0422 C 0 0 0 0 0 0 -0.1131 5.1233 -0.0255 C 0 0 1 0 0 0 0.8555 5.4510 0.3593 H 0 0 0 0 0 0 -1.1455 5.6933 0.8498 N 0 0 0 0 0 0 -2.4324 4.9842 0.8843 C 0 0 0 0 0 0 -3.1669 4.8281 -0.4540 C 0 0 0 0 0 0 -4.2865 4.3302 -0.4167 O 0 0 0 0 0 0 -2.7013 5.2197 -1.6522 N 0 0 0 0 0 0 -0.9386 6.8992 1.4410 C 0 0 0 0 0 0 0.0320 7.6135 1.1867 O 0 0 0 0 0 0 -1.9236 7.3944 2.4640 C 0 0 0 0 0 0 -2.6087 8.6041 2.2142 C 0 0 0 0 0 0 -3.5328 9.1111 3.1480 C 0 0 0 0 0 0 -3.7678 8.4174 4.3492 C 0 0 0 0 0 0 -3.0700 7.2250 4.6193 C 0 0 0 0 0 0 -2.1427 6.7125 3.6899 C 0 0 0 0 0 0 -1.2921 5.2615 4.0995 Cl 0 0 0 0 0 0 0.0251 3.5973 0.0543 C 0 0 0 0 0 0 0.2996 3.0002 1.3057 C 0 0 0 0 0 0 0.4291 1.6031 1.4214 C 0 0 0 0 0 0 0.2917 0.7872 0.2833 C 0 0 0 0 0 0 0.0280 1.3709 -0.9698 C 0 0 0 0 0 0 -0.1020 2.7684 -1.0856 C 0 0 0 0 0 0 2.3398 8.3329 -3.6004 H 0 0 0 0 0 0 3.0006 6.6978 -3.7286 H 0 0 0 0 0 0 2.0478 7.3677 -5.0530 H 0 0 0 0 0 0 -0.4011 7.2682 -5.0006 H 0 0 0 0 0 0 -2.4377 6.3706 -3.9594 H 0 0 0 0 0 0 1.8786 6.1740 -1.5182 H 0 0 0 0 0 0 -2.2842 3.9880 1.2994 H 0 0 0 0 0 0 -3.1593 5.4422 1.5514 H 0 0 0 0 0 0 -3.3980 5.0887 -2.3686 H 0 0 0 0 0 0 -2.4238 9.1452 1.2964 H 0 0 0 0 0 0 -4.0572 10.0341 2.9439 H 0 0 0 0 0 0 -4.4747 8.8049 5.0688 H 0 0 0 0 0 0 -3.2402 6.7020 5.5492 H 0 0 0 0 0 0 0.4077 3.6155 2.1878 H 0 0 0 0 0 0 0.6340 1.1575 2.3843 H 0 0 0 0 0 0 0.3904 -0.2852 0.3708 H 0 0 0 0 0 0 -0.0750 0.7459 -1.8451 H 0 0 0 0 0 0 -0.3031 3.1887 -2.0600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01509727 > 8_S_10_6_24_9 > 10.9904 > 0.000145913 > 1 > 8_S_10_6_24_9 > 8_S_10_6_24_9 > ZINC01509727-1056 $$$$ ZINC01510420 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 4.0921 4.1024 -1.5062 C 0 0 0 0 0 0 3.6739 4.0774 -0.0286 C 0 0 0 0 0 0 2.2288 4.2222 0.1235 N 0 0 0 0 0 0 1.2949 3.1677 -0.0776 C 0 0 0 0 0 0 1.4464 1.8139 -0.4330 C 0 0 0 0 0 0 0.2901 1.0026 -0.5532 C 0 0 0 0 0 0 -1.0204 1.5270 -0.3317 C 0 0 0 0 0 0 -1.1776 2.8884 0.0373 C 0 0 0 0 0 0 0.0057 3.6233 0.1373 C 0 0 0 0 0 0 0.1241 4.9544 0.4723 C 0 0 0 0 0 0 -1.0506 5.6779 0.7488 C 0 0 0 0 0 0 -2.2936 4.9999 0.6669 C 0 0 0 0 0 0 -2.3581 3.6238 0.3153 C 0 0 0 0 0 0 1.5600 5.3515 0.4655 C 0 0 0 0 0 0 2.0040 6.4703 0.7212 O 0 0 0 0 0 0 -2.1964 0.7337 -0.4230 N 0 0 0 0 0 0 -2.3975 -0.4215 -1.0787 C 0 0 0 0 0 0 -1.5544 -1.0084 -1.7527 O 0 0 0 0 0 0 -3.7955 -0.9513 -0.9560 C 0 0 0 0 0 0 -4.8821 -0.1184 -1.3140 C 0 0 0 0 0 0 -6.2064 -0.5902 -1.2313 C 0 0 0 0 0 0 -6.4565 -1.9026 -0.7914 C 0 0 0 0 0 0 -5.3821 -2.7391 -0.4350 C 0 0 0 0 0 0 -4.0537 -2.2749 -0.5143 C 0 0 0 0 0 0 -2.6628 -3.4582 0.0391 Br 0 0 0 0 0 0 5.1720 3.9904 -1.6058 H 0 0 0 0 0 0 3.6221 3.2948 -2.0684 H 0 0 0 0 0 0 3.8130 5.0453 -1.9783 H 0 0 0 0 0 0 4.1837 4.8760 0.5136 H 0 0 0 0 0 0 3.9885 3.1428 0.4365 H 0 0 0 0 0 0 2.4259 1.3939 -0.6091 H 0 0 0 0 0 0 0.4360 -0.0360 -0.8111 H 0 0 0 0 0 0 -0.9968 6.7243 1.0148 H 0 0 0 0 0 0 -3.2059 5.5410 0.8739 H 0 0 0 0 0 0 -3.3241 3.1464 0.2587 H 0 0 0 0 0 0 -3.0101 1.1051 0.0374 H 0 0 0 0 0 0 -4.7021 0.8840 -1.6765 H 0 0 0 0 0 0 -7.0300 0.0506 -1.5143 H 0 0 0 0 0 0 -7.4707 -2.2703 -0.7292 H 0 0 0 0 0 0 -5.5736 -3.7459 -0.0935 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC01510420 > 72.641 > 7.70353e-05 > 1 > ZINC01510420-1057 $$$$ ZINC01510484 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.1360 5.6931 4.4003 C 0 0 0 0 0 0 -3.2650 4.5323 3.4358 C 0 0 0 0 0 0 -3.9763 3.3772 3.8044 C 0 0 0 0 0 0 -4.0889 2.3049 2.9022 C 0 0 0 0 0 0 -3.5076 2.3673 1.6169 C 0 0 0 0 0 0 -2.7941 3.5392 1.2410 C 0 0 0 0 0 0 -2.6784 4.6072 2.1591 C 0 0 0 0 0 0 -2.1539 3.7044 -0.1281 C 0 0 2 0 0 0 -1.9748 4.7750 -0.2447 H 0 0 0 0 0 0 -3.0926 3.2738 -1.1728 N 0 0 0 0 0 0 -3.0312 1.8572 -1.5477 C 0 0 0 0 0 0 -3.4351 0.8667 -0.4504 C 0 0 0 0 0 0 -3.6047 -0.2995 -0.7860 O 0 0 0 0 0 0 -3.6513 1.1846 0.8374 N 0 0 0 0 0 0 -3.9765 4.1577 -1.7049 C 0 0 0 0 0 0 -3.8774 5.3759 -1.5605 O 0 0 0 0 0 0 -5.1438 3.6401 -2.5021 C 0 0 0 0 0 0 -5.3737 4.1340 -3.8052 C 0 0 0 0 0 0 -6.4779 3.6809 -4.5549 C 0 0 0 0 0 0 -7.3694 2.7435 -4.0008 C 0 0 0 0 0 0 -7.1626 2.2660 -2.6933 C 0 0 0 0 0 0 -6.0602 2.7196 -1.9415 C 0 0 0 0 0 0 -8.4292 2.3087 -4.7210 F 0 0 0 0 0 0 -0.7336 3.1417 -0.2618 C 0 0 0 0 0 0 0.0304 3.4846 -1.4000 C 0 0 0 0 0 0 1.3345 2.9804 -1.5663 C 0 0 0 0 0 0 1.8889 2.1286 -0.5931 C 0 0 0 0 0 0 1.1388 1.7842 0.5468 C 0 0 0 0 0 0 -0.1654 2.2887 0.7138 C 0 0 0 0 0 0 -3.8922 6.4479 4.1834 H 0 0 0 0 0 0 -3.2648 5.3645 5.4320 H 0 0 0 0 0 0 -2.1530 6.1578 4.3165 H 0 0 0 0 0 0 -4.4337 3.3052 4.7808 H 0 0 0 0 0 0 -4.6302 1.4239 3.2160 H 0 0 0 0 0 0 -2.1372 5.5003 1.8799 H 0 0 0 0 0 0 -3.6178 1.6304 -2.4373 H 0 0 0 0 0 0 -2.0184 1.6000 -1.8542 H 0 0 0 0 0 0 -3.9760 0.3817 1.3536 H 0 0 0 0 0 0 -4.7005 4.8650 -4.2311 H 0 0 0 0 0 0 -6.6484 4.0544 -5.5538 H 0 0 0 0 0 0 -7.8572 1.5563 -2.2684 H 0 0 0 0 0 0 -5.9258 2.3615 -0.9310 H 0 0 0 0 0 0 -0.3853 4.1385 -2.1535 H 0 0 0 0 0 0 1.9104 3.2475 -2.4408 H 0 0 0 0 0 0 2.8895 1.7407 -0.7197 H 0 0 0 0 0 0 1.5640 1.1314 1.2955 H 0 0 0 0 0 0 -0.7186 2.0078 1.5979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01510484 > 8_R_10_6_24_9 > 10.7259 > 0.00012548 > 1 > 8_R_10_6_24_9 > 8_R_10_6_24_9 > ZINC01510484-1058 $$$$ ZINC01510487 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.9262 -1.5594 0.3477 C 0 0 0 0 0 0 5.1178 -0.2816 0.4374 C 0 0 0 0 0 0 5.4348 0.6960 1.3961 C 0 0 0 0 0 0 4.6840 1.8827 1.4619 C 0 0 0 0 0 0 3.5995 2.1128 0.5873 C 0 0 0 0 0 0 3.2678 1.1160 -0.3716 C 0 0 0 0 0 0 4.0441 -0.0632 -0.4445 C 0 0 0 0 0 0 2.0942 1.2447 -1.3297 C 0 0 1 0 0 0 1.8450 0.2270 -1.6324 H 0 0 0 0 0 0 0.9144 1.8224 -0.6680 N 0 0 0 0 0 0 0.8415 3.2872 -0.6583 C 0 0 0 0 0 0 1.9014 3.9833 0.1987 C 0 0 0 0 0 0 1.7441 5.1774 0.4266 O 0 0 0 0 0 0 2.9801 3.3854 0.7320 N 0 0 0 0 0 0 -0.0878 1.0925 -0.1111 C 0 0 0 0 0 0 -1.1482 1.5836 0.2729 O 0 0 0 0 0 0 0.0873 -0.3933 0.0447 C 0 0 0 0 0 0 1.0819 -0.9232 0.8978 C 0 0 0 0 0 0 1.2280 -2.3174 1.0402 C 0 0 0 0 0 0 0.3680 -3.1905 0.3485 C 0 0 0 0 0 0 -0.6444 -2.6694 -0.4789 C 0 0 0 0 0 0 -0.7898 -1.2748 -0.6242 C 0 0 0 0 0 0 0.5110 -4.5292 0.4835 F 0 0 0 0 0 0 2.4342 1.8805 -2.6823 C 0 0 0 0 0 0 1.5072 1.7674 -3.7429 C 0 0 0 0 0 0 1.7784 2.3488 -4.9963 C 0 0 0 0 0 0 2.9811 3.0499 -5.2014 C 0 0 0 0 0 0 3.9114 3.1686 -4.1522 C 0 0 0 0 0 0 3.6409 2.5873 -2.8984 C 0 0 0 0 0 0 6.6677 -1.4806 -0.4477 H 0 0 0 0 0 0 6.4476 -1.7631 1.2835 H 0 0 0 0 0 0 5.2798 -2.4108 0.1318 H 0 0 0 0 0 0 6.2602 0.5470 2.0776 H 0 0 0 0 0 0 4.9603 2.6251 2.1971 H 0 0 0 0 0 0 3.8061 -0.8190 -1.1799 H 0 0 0 0 0 0 0.9176 3.6811 -1.6706 H 0 0 0 0 0 0 -0.1243 3.6564 -0.3108 H 0 0 0 0 0 0 3.4794 4.0276 1.3274 H 0 0 0 0 0 0 1.7361 -0.2633 1.4502 H 0 0 0 0 0 0 1.9948 -2.7206 1.6852 H 0 0 0 0 0 0 -1.3113 -3.3435 -0.9960 H 0 0 0 0 0 0 -1.5776 -0.8798 -1.2506 H 0 0 0 0 0 0 0.5778 1.2355 -3.5975 H 0 0 0 0 0 0 1.0627 2.2591 -5.8009 H 0 0 0 0 0 0 3.1896 3.4980 -6.1624 H 0 0 0 0 0 0 4.8343 3.7087 -4.3080 H 0 0 0 0 0 0 4.3706 2.6979 -2.1095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01510487 > 8_S_10_6_24_9 > 10.0666 > 0.000139346 > 1 > 8_S_10_6_24_9 > 8_S_10_6_24_9 > ZINC01510487-1059 $$$$ ZINC01513325 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.5024 0.2081 2.1739 C 0 0 0 0 0 0 -0.5542 1.2914 2.2538 C 0 0 0 0 0 0 -1.0961 1.9135 1.1079 C 0 0 0 0 0 0 -2.0374 2.8759 1.2359 N 0 0 0 0 0 0 -2.4436 3.2250 2.4651 N 0 0 0 0 0 0 -1.9029 2.6076 3.5291 C 0 0 0 0 0 0 -0.9702 1.6507 3.4857 N 0 0 0 0 0 0 -2.2778 2.9247 4.7973 N 0 0 0 0 0 0 -3.1758 3.7886 5.2979 C 0 0 0 0 0 0 -3.8854 4.5517 4.6432 O 0 0 0 0 0 0 -3.2945 3.7911 6.8278 C 0 0 1 0 0 0 -3.6418 4.7851 7.1149 H 0 0 0 0 0 0 -4.3254 2.7567 7.2786 C 0 0 0 0 0 0 -3.9923 1.3872 7.4077 C 0 0 0 0 0 0 -4.9594 0.4560 7.8327 C 0 0 0 0 0 0 -6.2671 0.8832 8.1302 C 0 0 0 0 0 0 -6.6079 2.2426 8.0014 C 0 0 0 0 0 0 -5.6413 3.1747 7.5776 C 0 0 0 0 0 0 -1.6978 3.5285 7.6792 S 0 0 0 0 0 0 -1.8156 4.4040 9.2048 C 0 0 0 0 0 0 -0.7986 5.3111 9.5603 C 0 0 0 0 0 0 -0.8798 6.0199 10.7751 C 0 0 0 0 0 0 -1.9760 5.8178 11.6369 C 0 0 0 0 0 0 -2.9890 4.9040 11.2851 C 0 0 0 0 0 0 -2.9088 4.1952 10.0704 C 0 0 0 0 0 0 -0.6710 1.5544 -0.3010 C 0 0 0 0 0 0 1.3955 0.5868 1.6772 H 0 0 0 0 0 0 0.7889 -0.1400 3.1668 H 0 0 0 0 0 0 0.1265 -0.6460 1.6109 H 0 0 0 0 0 0 -1.7704 2.4126 5.4977 H 0 0 0 0 0 0 -2.9937 1.0394 7.1868 H 0 0 0 0 0 0 -4.6979 -0.5878 7.9302 H 0 0 0 0 0 0 -7.0096 0.1680 8.4538 H 0 0 0 0 0 0 -7.6130 2.5710 8.2238 H 0 0 0 0 0 0 -5.9178 4.2148 7.4752 H 0 0 0 0 0 0 0.0424 5.4666 8.9003 H 0 0 0 0 0 0 -0.1008 6.7180 11.0454 H 0 0 0 0 0 0 -2.0379 6.3608 12.5693 H 0 0 0 0 0 0 -3.8269 4.7432 11.9479 H 0 0 0 0 0 0 -3.6842 3.4880 9.8155 H 0 0 0 0 0 0 0.3950 1.7373 -0.4338 H 0 0 0 0 0 0 -1.2107 2.1503 -1.0383 H 0 0 0 0 0 0 -0.8745 0.5029 -0.5022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01513325 > 11_R_19_9_13_12 > -8.85152 > 0.000136911 > 1 > 11_R_19_9_13_12 > 11_R_19_9_13_12 > ZINC01513325-1060 $$$$ ZINC01513329 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.8557 3.0438 1.3058 C 0 0 0 0 0 0 -0.3918 2.4265 1.9050 C 0 0 0 0 0 0 -1.1111 1.3914 1.2685 C 0 0 0 0 0 0 -2.2187 0.8754 1.8477 N 0 0 0 0 0 0 -2.6180 1.3636 3.0310 N 0 0 0 0 0 0 -1.9053 2.3492 3.6024 C 0 0 0 0 0 0 -0.8026 2.9099 3.0955 N 0 0 0 0 0 0 -2.2654 2.8790 4.8020 N 0 0 0 0 0 0 -3.2898 2.6418 5.6375 C 0 0 0 0 0 0 -4.1734 1.8009 5.4748 O 0 0 0 0 0 0 -3.3215 3.5208 6.8948 C 0 0 2 0 0 0 -3.8450 2.9507 7.6642 H 0 0 0 0 0 0 -4.0970 4.8086 6.6187 C 0 0 0 0 0 0 -3.4890 5.9167 5.9820 C 0 0 0 0 0 0 -4.2242 7.0945 5.7467 C 0 0 0 0 0 0 -5.5724 7.1755 6.1427 C 0 0 0 0 0 0 -6.1858 6.0771 6.7736 C 0 0 0 0 0 0 -5.4512 4.8994 7.0103 C 0 0 0 0 0 0 -1.6599 3.8948 7.5601 S 0 0 0 0 0 0 -1.8668 4.0698 9.3021 C 0 0 0 0 0 0 -1.0356 3.3385 10.1727 C 0 0 0 0 0 0 -1.1903 3.4659 11.5672 C 0 0 0 0 0 0 -2.1732 4.3287 12.0911 C 0 0 0 0 0 0 -2.9990 5.0666 11.2201 C 0 0 0 0 0 0 -2.8452 4.9394 9.8256 C 0 0 0 0 0 0 -0.7014 0.8069 -0.0675 C 0 0 0 0 0 0 0.6292 3.4902 0.3377 H 0 0 0 0 0 0 1.2616 3.8231 1.9517 H 0 0 0 0 0 0 1.6247 2.2840 1.1676 H 0 0 0 0 0 0 -1.6272 3.5832 5.1290 H 0 0 0 0 0 0 -2.4548 5.8758 5.6727 H 0 0 0 0 0 0 -3.7534 7.9372 5.2611 H 0 0 0 0 0 0 -6.1369 8.0784 5.9596 H 0 0 0 0 0 0 -7.2225 6.1357 7.0728 H 0 0 0 0 0 0 -5.9363 4.0600 7.4888 H 0 0 0 0 0 0 -0.2814 2.6769 9.7719 H 0 0 0 0 0 0 -0.5543 2.9021 12.2342 H 0 0 0 0 0 0 -2.2914 4.4272 13.1609 H 0 0 0 0 0 0 -3.7489 5.7334 11.6204 H 0 0 0 0 0 0 -3.4749 5.5185 9.1664 H 0 0 0 0 0 0 -0.6988 1.5803 -0.8352 H 0 0 0 0 0 0 -1.3907 0.0218 -0.3810 H 0 0 0 0 0 0 0.2965 0.3739 -0.0021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01513329 > 11_S_19_9_13_12 > -8.85152 > 4.77017e-05 > 1 > 11_S_19_9_13_12 > 11_S_19_9_13_12 > ZINC01513329-1061 $$$$ ZINC01514520 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 4.2607 3.7274 -1.1988 C 0 0 0 0 0 0 3.5979 4.2767 0.0733 C 0 0 0 0 0 0 2.1477 4.3667 -0.0722 N 0 0 0 0 0 0 1.2628 3.2589 0.0474 C 0 0 0 0 0 0 1.4750 1.8922 0.3105 C 0 0 0 0 0 0 0.3572 1.0219 0.3629 C 0 0 0 0 0 0 -0.9749 1.4991 0.1645 C 0 0 0 0 0 0 -1.1930 2.8741 -0.1113 C 0 0 0 0 0 0 -0.0448 3.6681 -0.1487 C 0 0 0 0 0 0 0.0135 5.0231 -0.3909 C 0 0 0 0 0 0 -1.1919 5.7089 -0.6294 C 0 0 0 0 0 0 -2.4023 4.9702 -0.6065 C 0 0 0 0 0 0 -2.4047 3.5716 -0.3504 C 0 0 0 0 0 0 1.4292 5.4846 -0.3434 C 0 0 0 0 0 0 1.8224 6.6374 -0.5187 O 0 0 0 0 0 0 -2.1139 0.6489 0.1893 N 0 0 0 0 0 0 -2.2650 -0.5624 0.7492 C 0 0 0 0 0 0 -1.3956 -1.1702 1.3692 O 0 0 0 0 0 0 -3.6405 -1.1372 0.5785 C 0 0 0 0 0 0 -4.7597 -0.3781 0.9952 C 0 0 0 0 0 0 -6.0644 -0.8917 0.8670 C 0 0 0 0 0 0 -6.2626 -2.1729 0.3220 C 0 0 0 0 0 0 -5.1560 -2.9369 -0.0931 C 0 0 0 0 0 0 -3.8462 -2.4306 0.0312 C 0 0 0 0 0 0 -2.2776 -3.6361 -0.6684 I 0 0 0 0 0 0 4.0641 4.3736 -2.0552 H 0 0 0 0 0 0 5.3420 3.6625 -1.0757 H 0 0 0 0 0 0 3.8944 2.7294 -1.4413 H 0 0 0 0 0 0 4.0066 5.2614 0.3077 H 0 0 0 0 0 0 3.8308 3.6381 0.9257 H 0 0 0 0 0 0 2.4721 1.5066 0.4656 H 0 0 0 0 0 0 0.5504 -0.0239 0.5501 H 0 0 0 0 0 0 -1.1852 6.7723 -0.8232 H 0 0 0 0 0 0 -3.3375 5.4813 -0.7854 H 0 0 0 0 0 0 -3.3477 3.0472 -0.3367 H 0 0 0 0 0 0 -2.9451 1.0181 -0.2406 H 0 0 0 0 0 0 -4.6202 0.5984 1.4374 H 0 0 0 0 0 0 -6.9128 -0.3076 1.1951 H 0 0 0 0 0 0 -7.2618 -2.5726 0.2246 H 0 0 0 0 0 0 -5.3098 -3.9199 -0.5140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC01514520 > 71.2841 > 4.77941e-05 > 1 > ZINC01514520-1062 $$$$ ZINC01516335 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -3.5438 3.8340 -0.5686 C 0 0 0 0 0 0 -2.2031 4.1457 -0.9193 O 0 0 0 0 0 0 -1.2227 3.2244 -0.6233 C 0 0 0 0 0 0 -1.4630 1.9758 0.0002 C 0 0 0 0 0 0 -0.3989 1.0927 0.2665 C 0 0 0 0 0 0 0.9280 1.4436 -0.0788 C 0 0 0 0 0 0 1.1653 2.6832 -0.7117 C 0 0 0 0 0 0 0.0981 3.5620 -0.9755 C 0 0 0 0 0 0 2.7702 3.1394 -1.1690 Cl 0 0 0 0 0 0 2.0507 0.6016 0.1439 N 0 0 0 0 0 0 2.1768 -0.4620 0.9497 C 0 0 0 0 0 0 1.3022 -0.9058 1.6882 O 0 0 0 0 0 0 3.5381 -1.0864 0.9182 C 0 0 0 0 0 0 4.6868 -0.3050 1.1987 C 0 0 0 0 0 0 5.9741 -0.8904 1.2251 C 0 0 0 0 0 0 6.1403 -2.2694 0.9772 C 0 0 0 0 0 0 5.0005 -3.0425 0.6943 C 0 0 0 0 0 0 3.7228 -2.4643 0.6554 C 0 0 0 0 0 0 2.7359 -3.5166 0.2844 C 0 0 0 0 0 0 1.5330 -3.3979 0.0558 O 0 0 0 0 0 0 3.5351 -4.7535 0.1590 C 0 0 0 0 0 0 4.8816 -4.4658 0.3982 C 0 0 0 0 0 0 5.8558 -5.4787 0.3310 C 0 0 0 0 0 0 5.4391 -6.7917 0.0148 C 0 0 0 0 0 0 4.0740 -7.0778 -0.2291 C 0 0 0 0 0 0 3.1035 -6.0534 -0.1598 C 0 0 0 0 0 0 -3.8939 2.9401 -1.0866 H 0 0 0 0 0 0 -3.6527 3.6948 0.5078 H 0 0 0 0 0 0 -4.1932 4.6591 -0.8610 H 0 0 0 0 0 0 -2.4572 1.6657 0.2837 H 0 0 0 0 0 0 -0.6297 0.1451 0.7301 H 0 0 0 0 0 0 0.2940 4.5089 -1.4559 H 0 0 0 0 0 0 2.8918 0.8719 -0.3428 H 0 0 0 0 0 0 4.5836 0.7483 1.4208 H 0 0 0 0 0 0 6.8370 -0.2797 1.4494 H 0 0 0 0 0 0 7.1216 -2.7206 1.0039 H 0 0 0 0 0 0 6.8970 -5.2593 0.5169 H 0 0 0 0 0 0 6.1699 -7.5856 -0.0416 H 0 0 0 0 0 0 3.7714 -8.0869 -0.4703 H 0 0 0 0 0 0 2.0578 -6.2552 -0.3448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC01516335 > 25.8627 > 5.95534e-05 > 1 > ZINC01516335-1063 $$$$ ZINC01518429 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -6.1580 2.9656 0.9685 C 0 0 0 0 0 0 -5.0418 2.1578 1.2570 C 0 0 0 0 0 0 -3.7458 2.6023 0.9293 C 0 0 0 0 0 0 -3.5534 3.8568 0.3078 C 0 0 0 0 0 0 -4.6795 4.6616 0.0270 C 0 0 0 0 0 0 -5.9764 4.2191 0.3542 C 0 0 0 0 0 0 -2.2076 4.3291 -0.0422 C 0 0 0 0 0 0 -1.1443 3.6344 -0.5801 C 0 0 0 0 0 0 0.2688 4.6325 -0.8181 S 0 0 0 0 0 0 -0.6390 5.9832 -0.1542 C 0 0 0 0 0 0 -1.8875 5.6761 0.1933 N 0 0 0 0 0 0 -0.2022 7.3100 0.0383 N 0 0 0 0 0 0 1.0130 7.8215 -0.2016 C 0 0 0 0 0 0 1.9625 7.1700 -0.6324 O 0 0 0 0 0 0 1.1230 9.2787 0.1108 C 0 0 0 0 0 0 2.0363 10.1134 -0.7644 C 0 0 0 0 0 0 2.4487 9.7800 0.6475 C 0 0 0 0 0 0 -1.0618 2.2470 -1.0192 C 0 0 0 0 0 0 -1.8182 1.8350 -1.8980 O 0 0 0 0 0 0 -0.0600 1.3602 -0.3540 C 0 0 0 0 0 0 0.5240 1.6901 0.8939 C 0 0 0 0 0 0 1.4577 0.8250 1.4976 C 0 0 0 0 0 0 1.8132 -0.3812 0.8658 C 0 0 0 0 0 0 1.2321 -0.7243 -0.3691 C 0 0 0 0 0 0 0.2988 0.1408 -0.9735 C 0 0 0 0 0 0 -7.1523 2.6243 1.2185 H 0 0 0 0 0 0 -5.1791 1.1962 1.7301 H 0 0 0 0 0 0 -2.9002 1.9738 1.1659 H 0 0 0 0 0 0 -4.5467 5.6236 -0.4466 H 0 0 0 0 0 0 -6.8311 4.8413 0.1318 H 0 0 0 0 0 0 -0.8981 7.9376 0.4041 H 0 0 0 0 0 0 0.2273 9.7695 0.4877 H 0 0 0 0 0 0 2.5735 9.6167 -1.5715 H 0 0 0 0 0 0 1.7211 11.1319 -0.9806 H 0 0 0 0 0 0 2.4144 10.5715 1.3931 H 0 0 0 0 0 0 3.2588 9.0629 0.7742 H 0 0 0 0 0 0 0.2626 2.6061 1.4040 H 0 0 0 0 0 0 1.9014 1.0867 2.4477 H 0 0 0 0 0 0 2.5297 -1.0444 1.3290 H 0 0 0 0 0 0 1.5012 -1.6517 -0.8542 H 0 0 0 0 0 0 -0.1425 -0.1352 -1.9217 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01518429 > 2.49209 > 9.4635e-05 > 1 > ZINC01518429-1064 $$$$ ZINC01549947 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.6661 5.6263 -1.0913 C 0 0 0 0 0 0 -3.1694 4.3231 -0.4957 C 0 0 0 0 0 0 -3.9888 3.5147 -1.2033 C 0 0 0 0 0 0 -4.6011 2.2285 -0.8174 C 0 0 0 0 0 0 -5.0599 1.2920 -1.7986 C 0 0 0 0 0 0 -5.5570 0.2320 -1.0894 C 0 0 0 0 0 0 -5.3647 0.5496 0.2359 N 0 0 0 0 0 0 -5.6030 -0.0465 1.0174 H 0 0 0 0 0 0 -4.7739 1.7494 0.4106 N 0 0 0 0 0 0 -6.1568 -1.0383 -1.4893 C 0 0 0 0 0 0 -7.2504 -1.5743 -0.7721 C 0 0 0 0 0 0 -7.8270 -2.8020 -1.1546 C 0 0 0 0 0 0 -7.3141 -3.5081 -2.2579 C 0 0 0 0 0 0 -6.2248 -2.9858 -2.9780 C 0 0 0 0 0 0 -5.6495 -1.7583 -2.5939 C 0 0 0 0 0 0 -7.8679 -4.6863 -2.6248 F 0 0 0 0 0 0 -5.0190 1.4339 -3.2668 C 0 0 0 0 0 0 -6.1819 1.2846 -4.0471 C 0 0 0 0 0 0 -6.0955 1.4128 -5.4441 C 0 0 0 0 0 0 -4.9424 1.6696 -6.0877 N 0 0 0 0 0 0 -3.8266 1.8111 -5.3494 C 0 0 0 0 0 0 -3.8155 1.7008 -3.9483 C 0 0 0 0 0 0 -2.6447 4.0436 0.9061 C 0 0 0 0 0 0 -1.3151 3.3126 0.8951 C 0 0 0 0 0 0 -1.2649 1.9070 0.8655 C 0 0 0 0 0 0 -0.0085 1.2790 0.8507 C 0 0 0 0 0 0 1.1439 2.0825 0.8684 C 0 0 0 0 0 0 1.1046 3.4278 0.8985 N 0 0 0 0 0 0 -0.1017 4.0253 0.9133 C 0 0 0 0 0 0 -1.5784 5.6133 -1.1645 H 0 0 0 0 0 0 -3.0658 5.7991 -2.0909 H 0 0 0 0 0 0 -2.9572 6.4692 -0.4640 H 0 0 0 0 0 0 -4.2633 3.8509 -2.1917 H 0 0 0 0 0 0 -7.6646 -1.0381 0.0692 H 0 0 0 0 0 0 -8.6662 -3.2052 -0.6070 H 0 0 0 0 0 0 -5.8325 -3.5294 -3.8249 H 0 0 0 0 0 0 -4.8110 -1.3700 -3.1541 H 0 0 0 0 0 0 -7.1356 1.0757 -3.5852 H 0 0 0 0 0 0 -6.9759 1.3032 -6.0600 H 0 0 0 0 0 0 -2.9143 2.0146 -5.8906 H 0 0 0 0 0 0 -2.8866 1.8162 -3.4083 H 0 0 0 0 0 0 -3.3610 3.4778 1.4976 H 0 0 0 0 0 0 -2.5345 4.9873 1.4418 H 0 0 0 0 0 0 -2.1695 1.3176 0.8533 H 0 0 0 0 0 0 0.0727 0.2029 0.8276 H 0 0 0 0 0 0 2.1253 1.6317 0.8580 H 0 0 0 0 0 0 -0.0972 5.1052 0.9361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 M END > ZINC01549947 > -42.188 > 9.46778e-05 > 1 > ZINC01549947-1065 $$$$ ZINC01561287 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.2742 -1.7586 1.2620 C 0 0 0 0 0 0 -2.2111 -2.6407 0.6303 C 0 0 0 0 0 0 -2.4458 -4.0268 0.5076 C 0 0 0 0 0 0 -1.4753 -4.8648 -0.0729 C 0 0 0 0 0 0 -0.2662 -4.3192 -0.5414 C 0 0 0 0 0 0 -0.0260 -2.9374 -0.4244 C 0 0 0 0 0 0 -0.9859 -2.0925 0.1785 C 0 0 0 0 0 0 -0.7940 -0.6872 0.2587 N 0 0 0 0 0 0 0.2719 0.0212 0.7173 C 0 0 0 0 0 0 1.7065 -0.5480 1.3313 S 0 0 0 0 0 0 0.0459 1.3550 0.6668 N 0 0 0 0 0 0 -1.0931 1.9607 0.2206 N 0 0 0 0 0 0 -1.1907 3.2491 0.2357 C 0 0 0 0 0 0 -0.1266 4.1266 0.7198 C 0 0 0 0 0 0 -0.2602 5.4741 0.7307 C 0 0 0 0 0 0 -1.4931 6.1596 0.2532 C 0 0 0 0 0 0 -1.5999 7.3858 0.2734 O 0 0 0 0 0 0 -2.5900 5.2833 -0.2501 C 0 0 0 0 0 0 -2.4458 3.8695 -0.2610 C 0 0 0 0 0 0 -3.5156 3.0776 -0.7518 C 0 0 0 0 0 0 -4.7015 3.6745 -1.2196 C 0 0 0 0 0 0 -4.8375 5.0731 -1.2045 C 0 0 0 0 0 0 -3.7861 5.8733 -0.7220 C 0 0 0 0 0 0 0.8477 6.3854 1.2354 C 0 0 0 0 0 0 -3.6687 -1.0538 0.5302 H 0 0 0 0 0 0 -4.1063 -2.3497 1.6450 H 0 0 0 0 0 0 -2.8532 -1.1962 2.0962 H 0 0 0 0 0 0 -3.3720 -4.4573 0.8595 H 0 0 0 0 0 0 -1.6593 -5.9258 -0.1618 H 0 0 0 0 0 0 0.4786 -4.9581 -0.9929 H 0 0 0 0 0 0 0.9014 -2.5313 -0.8013 H 0 0 0 0 0 0 -1.6033 -0.1226 0.0547 H 0 0 0 0 0 0 0.7794 1.9675 0.9953 H 0 0 0 0 0 0 0.7995 3.7113 1.0836 H 0 0 0 0 0 0 -3.4406 2.0001 -0.7780 H 0 0 0 0 0 0 -5.5079 3.0584 -1.5915 H 0 0 0 0 0 0 -5.7471 5.5341 -1.5635 H 0 0 0 0 0 0 -3.9011 6.9491 -0.7159 H 0 0 0 0 0 0 1.7179 5.8193 1.5678 H 0 0 0 0 0 0 1.1692 7.0663 0.4460 H 0 0 0 0 0 0 0.4940 6.9851 2.0752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01561287 > 15.4621 > 4.60161e-05 > 1 > ZINC01561287-1066 $$$$ ZINC01581698 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.5178 -3.2490 -1.4504 C 0 0 0 0 0 0 0.3849 -2.4433 -0.8523 C 0 0 0 0 0 0 1.3848 -2.9495 0.1397 C 0 0 0 0 0 0 1.0957 -4.1192 0.8873 C 0 0 0 0 0 0 2.0141 -4.6382 1.8134 C 0 0 0 0 0 0 3.2355 -3.9770 1.9910 C 0 0 0 0 0 0 3.4987 -2.8153 1.2434 C 0 0 0 0 0 0 2.6013 -2.3117 0.3442 N 0 3 0 0 0 0 2.9256 -1.2329 -0.2857 O 0 5 0 0 0 0 0.4219 -1.0770 -1.0841 N 0 0 0 0 0 0 -0.3832 -0.4340 -2.0329 N 0 0 0 0 0 0 -0.9990 0.7695 -1.9350 C 0 0 0 0 0 0 -1.5800 1.4963 -3.3140 S 0 0 0 0 0 0 -0.9318 1.3246 -0.6882 N 0 0 0 0 0 0 -1.5532 0.6490 0.4599 C 0 0 0 0 0 0 -2.9238 1.2692 0.7794 C 0 0 0 0 0 0 -2.8310 2.7162 0.9733 N 0 0 0 0 0 0 -2.1737 3.4149 -0.1324 C 0 0 0 0 0 0 -0.8162 2.7750 -0.4820 C 0 0 0 0 0 0 -3.3969 3.3615 2.0210 C 0 0 0 0 0 0 -4.0141 4.6215 1.8447 C 0 0 0 0 0 0 -4.6038 5.2928 2.9337 C 0 0 0 0 0 0 -4.5812 4.7134 4.2159 C 0 0 0 0 0 0 -3.9673 3.4614 4.4051 C 0 0 0 0 0 0 -3.3800 2.7906 3.3144 C 0 0 0 0 0 0 -0.5457 -4.3130 -1.2721 H 0 0 0 0 0 0 -1.2543 -2.8678 -2.1422 H 0 0 0 0 0 0 0.1487 -4.6217 0.7665 H 0 0 0 0 0 0 1.7812 -5.5294 2.3809 H 0 0 0 0 0 0 3.9667 -4.3475 2.6956 H 0 0 0 0 0 0 4.4087 -2.2384 1.3188 H 0 0 0 0 0 0 1.3063 -0.6218 -0.8290 H 0 0 0 0 0 0 -0.3518 -0.8574 -2.9484 H 0 0 0 0 0 0 -1.6817 -0.4191 0.2820 H 0 0 0 0 0 0 -0.8904 0.7425 1.3205 H 0 0 0 0 0 0 -3.6082 1.0841 -0.0500 H 0 0 0 0 0 0 -3.3662 0.7708 1.6414 H 0 0 0 0 0 0 -2.0074 4.4640 0.1144 H 0 0 0 0 0 0 -2.8327 3.3982 -1.0018 H 0 0 0 0 0 0 -0.1209 2.9397 0.3416 H 0 0 0 0 0 0 -0.3722 3.2709 -1.3463 H 0 0 0 0 0 0 -4.0573 5.0780 0.8674 H 0 0 0 0 0 0 -5.0760 6.2522 2.7816 H 0 0 0 0 0 0 -5.0323 5.2286 5.0518 H 0 0 0 0 0 0 -3.9413 3.0150 5.3881 H 0 0 0 0 0 0 -2.8964 1.8415 3.4873 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M CHG 2 8 1 9 -1 M END > ZINC01581698 > 42.1534 > 0.000103265 > 1 > ZINC01581698-1067 $$$$ ZINC01613762 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -7.4335 7.7119 -3.1654 C 0 0 0 0 0 0 -6.4058 6.9699 -2.3347 C 0 0 0 0 0 0 -5.1684 6.6032 -2.8997 C 0 0 0 0 0 0 -4.2198 5.9038 -2.1300 C 0 0 0 0 0 0 -4.4999 5.5745 -0.7840 C 0 0 0 0 0 0 -5.7494 5.9173 -0.2319 C 0 0 0 0 0 0 -6.6963 6.6190 -1.0014 C 0 0 0 0 0 0 -3.6042 4.9319 -0.0080 N 0 0 0 0 0 0 -2.2107 4.9379 -0.1332 C 0 0 0 0 0 0 -1.3946 6.0221 -0.2650 C 0 0 0 0 0 0 0.0812 5.9978 -0.3713 C 0 0 0 0 0 0 0.7535 7.0242 -0.4456 O 0 0 0 0 0 0 0.6874 4.6410 -0.3758 C 0 0 0 0 0 0 2.0872 4.5010 -0.5190 C 0 0 0 0 0 0 2.6781 3.2239 -0.5231 C 0 0 0 0 0 0 1.8762 2.0774 -0.3833 C 0 0 0 0 0 0 0.4821 2.2058 -0.2391 C 0 0 0 0 0 0 -0.1251 3.4827 -0.2340 C 0 0 0 0 0 0 -1.6062 3.5845 -0.0787 C 0 0 0 0 0 0 -2.3241 2.6030 0.0960 O 0 0 0 0 0 0 -1.9513 7.3264 -0.1929 N 0 3 0 0 0 0 -1.8843 8.1454 -1.2788 C 0 0 0 0 0 0 -2.4550 9.4348 -1.2343 C 0 0 0 0 0 0 -3.0940 9.8624 -0.0515 C 0 0 0 0 0 0 -3.1485 8.9941 1.0591 C 0 0 0 0 0 0 -2.5601 7.7156 0.9603 C 0 0 0 0 0 0 -3.7237 11.2396 0.0221 C 0 0 0 0 0 0 -8.1020 7.0046 -3.6577 H 0 0 0 0 0 0 -8.0369 8.3732 -2.5424 H 0 0 0 0 0 0 -6.9552 8.3204 -3.9337 H 0 0 0 0 0 0 -4.9544 6.8420 -3.9324 H 0 0 0 0 0 0 -3.2965 5.6044 -2.6030 H 0 0 0 0 0 0 -5.9936 5.6570 0.7888 H 0 0 0 0 0 0 -7.6515 6.8795 -0.5665 H 0 0 0 0 0 0 -3.9477 4.0201 0.3045 H 0 0 0 0 0 0 2.7228 5.3706 -0.6262 H 0 0 0 0 0 0 3.7493 3.1216 -0.6325 H 0 0 0 0 0 0 2.3318 1.0964 -0.3858 H 0 0 0 0 0 0 -0.1180 1.3111 -0.1320 H 0 0 0 0 0 0 -1.3865 7.7565 -2.1557 H 0 0 0 0 0 0 -2.4046 10.0870 -2.0986 H 0 0 0 0 0 0 -3.6401 9.3024 1.9747 H 0 0 0 0 0 0 -2.5745 6.9991 1.7694 H 0 0 0 0 0 0 -3.1861 11.9533 -0.6039 H 0 0 0 0 0 0 -4.7597 11.2035 -0.3175 H 0 0 0 0 0 0 -3.7146 11.6248 1.0428 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M CHG 1 21 1 M END > ZINC01613762 > 44.0121 > 6.09708e-05 > 1 > ZINC01613762-1068 $$$$ ZINC01633779 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.7494 -0.5992 2.1782 C 0 0 0 0 0 0 -5.4528 0.0023 0.9706 C 0 0 0 0 0 0 -6.5060 0.7428 1.1263 N 0 0 0 0 0 0 -7.1318 1.2450 -0.0246 C 0 0 0 0 0 0 -8.2652 2.0712 0.1166 C 0 0 0 0 0 0 -8.9172 2.5853 -1.0212 C 0 0 0 0 0 0 -8.4409 2.2759 -2.3097 C 0 0 0 0 0 0 -7.3098 1.4509 -2.4616 C 0 0 0 0 0 0 -6.6548 0.9357 -1.3223 C 0 0 0 0 0 0 -5.4431 0.0568 -1.4479 C 0 0 0 0 0 0 -5.0127 -0.2775 -2.5537 O 0 0 0 0 0 0 -4.8676 -0.3125 -0.2772 N 0 0 0 0 0 0 -3.6863 -1.0973 -0.3888 N 0 0 0 0 0 0 -2.3986 -0.6869 -0.3115 C 0 0 0 0 0 0 -1.1778 -1.8076 -0.4006 S 0 0 0 0 0 0 -2.2930 0.6568 -0.1194 N 0 0 0 0 0 0 -1.1206 1.4468 0.0127 C 0 0 0 0 0 0 -1.0560 2.3683 1.0765 C 0 0 0 0 0 0 0.0651 3.2072 1.2152 C 0 0 0 0 0 0 1.1185 3.1438 0.2828 C 0 0 0 0 0 0 1.0562 2.2405 -0.8073 C 0 0 0 0 0 0 -0.0717 1.4047 -0.9341 C 0 0 0 0 0 0 2.0316 2.1239 -1.7735 O 0 0 0 0 0 0 3.2053 2.9117 -1.6415 C 0 0 0 0 0 0 -3.8032 -0.0911 2.3645 H 0 0 0 0 0 0 -5.3682 -0.4910 3.0695 H 0 0 0 0 0 0 -4.5606 -1.6641 2.0406 H 0 0 0 0 0 0 -8.6402 2.3129 1.1011 H 0 0 0 0 0 0 -9.7855 3.2175 -0.9044 H 0 0 0 0 0 0 -8.9428 2.6706 -3.1817 H 0 0 0 0 0 0 -6.9447 1.2142 -3.4517 H 0 0 0 0 0 0 -3.9036 -2.0466 -0.6571 H 0 0 0 0 0 0 -3.1559 1.1602 0.0010 H 0 0 0 0 0 0 -1.8570 2.4311 1.7986 H 0 0 0 0 0 0 0.1181 3.9039 2.0389 H 0 0 0 0 0 0 1.9610 3.8038 0.4217 H 0 0 0 0 0 0 -0.1227 0.7249 -1.7724 H 0 0 0 0 0 0 2.9771 3.9773 -1.6883 H 0 0 0 0 0 0 3.7294 2.6934 -0.7100 H 0 0 0 0 0 0 3.8848 2.6842 -2.4627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01633779 > -5.83286 > 0.000106655 > 1 > ZINC01633779-1069 $$$$ ZINC01651045 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.3806 9.2226 4.3623 C 0 0 0 0 0 0 -0.2491 8.9776 3.1135 O 0 0 0 0 0 0 -0.1018 7.7314 2.5453 C 0 0 0 0 0 0 -0.7191 7.5248 1.2958 C 0 0 0 0 0 0 -0.6217 6.2844 0.6377 C 0 0 0 0 0 0 0.1066 5.2284 1.2254 C 0 0 0 0 0 0 0.7177 5.4207 2.4834 C 0 0 0 0 0 0 0.6188 6.6641 3.1373 C 0 0 0 0 0 0 0.1930 3.9657 0.5664 N 0 0 0 0 0 0 -0.9798 3.1863 0.7127 C 0 0 0 0 0 0 -0.9978 1.9745 0.1311 C 0 0 0 0 0 0 0.0958 1.4222 -0.6318 C 0 0 0 0 0 0 -0.0148 0.2926 -1.1151 O 0 0 0 0 0 0 1.1832 2.2454 -0.7397 N 0 0 0 0 0 0 1.2868 3.5257 -0.1748 C 0 0 0 0 0 0 2.6526 4.5023 -0.3737 S 0 0 0 0 0 0 2.2614 1.6948 -1.5055 C 0 0 0 0 0 0 3.2733 0.9394 -0.8711 C 0 0 0 0 0 0 4.3271 0.3893 -1.6258 C 0 0 0 0 0 0 4.3829 0.5816 -3.0287 C 0 0 0 0 0 0 3.3659 1.3296 -3.6538 C 0 0 0 0 0 0 2.3104 1.8827 -2.9049 C 0 0 0 0 0 0 5.3751 0.0802 -3.8419 O 0 0 0 0 0 0 6.4295 -0.6540 -3.2376 C 0 0 0 0 0 0 -2.2220 1.4052 0.4145 N 0 0 0 0 0 0 -2.5357 0.4929 0.1149 H 0 0 0 0 0 0 -2.8786 2.3111 1.1583 C 0 0 0 0 0 0 -2.1815 3.4289 1.3860 N 0 0 0 0 0 0 0.1817 10.2490 4.6700 H 0 0 0 0 0 0 -0.0080 8.5642 5.1403 H 0 0 0 0 0 0 1.4627 9.1031 4.2934 H 0 0 0 0 0 0 -1.2757 8.3296 0.8391 H 0 0 0 0 0 0 -1.1092 6.1471 -0.3159 H 0 0 0 0 0 0 1.2685 4.6172 2.9492 H 0 0 0 0 0 0 1.1049 6.7722 4.0941 H 0 0 0 0 0 0 3.2484 0.7811 0.1970 H 0 0 0 0 0 0 5.0816 -0.1776 -1.1031 H 0 0 0 0 0 0 3.3993 1.4804 -4.7227 H 0 0 0 0 0 0 1.5442 2.4522 -3.4099 H 0 0 0 0 0 0 7.1356 -0.9678 -4.0062 H 0 0 0 0 0 0 6.9766 -0.0456 -2.5162 H 0 0 0 0 0 0 6.0574 -1.5534 -2.7451 H 0 0 0 0 0 0 -3.8773 2.1533 1.5407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 M END > ZINC01651045 > 46.5633 > 9.09831e-05 > 1 > ZINC01651045-1070 $$$$ ZINC01721140 3D Structure written by MMmdl. 40 44 0 0 1 0 999 V2000 3.1029 -3.9073 -0.1933 C 0 0 0 0 0 0 1.9469 -4.6803 0.0049 C 0 0 0 0 0 0 0.6968 -4.0466 0.1151 C 0 0 0 0 0 0 0.5930 -2.6399 0.0283 C 0 0 0 0 0 0 1.7571 -1.8483 -0.1723 C 0 0 0 0 0 0 3.0079 -2.5057 -0.2808 C 0 0 0 0 0 0 1.6166 -0.3744 -0.2580 C 0 0 0 0 0 0 2.7065 0.5034 -0.4618 C 0 0 0 0 0 0 2.5067 1.8930 -0.5417 C 0 0 0 0 0 0 1.2157 2.4336 -0.4104 C 0 0 0 0 0 0 0.1060 1.5853 -0.1874 C 0 0 0 0 0 0 0.3222 0.1887 -0.1304 C 0 0 0 0 0 0 -0.7960 -0.6534 0.0634 N 0 0 0 0 0 0 -1.6926 -0.1976 0.1310 H 0 0 0 0 0 0 -0.7613 -1.9872 0.1489 C 0 0 0 0 0 0 -1.7843 -2.6468 0.3189 O 0 0 0 0 0 0 -1.2048 2.0738 -0.0655 N 0 0 0 0 0 0 -1.4420 3.0673 0.6929 C 0 0 0 0 0 0 -2.7750 3.6763 0.8850 C 0 0 0 0 0 0 -3.9159 3.1870 0.1888 C 0 0 0 0 0 0 -5.1907 3.7701 0.3743 C 0 0 0 0 0 0 -5.2923 4.8471 1.2672 C 0 0 0 0 0 0 -4.1931 5.3285 1.9458 C 0 0 0 0 0 0 -2.9176 4.7669 1.7788 C 0 0 0 0 0 0 -4.5656 6.3652 2.7379 O 0 0 0 0 0 0 -5.9473 6.5243 2.5375 C 0 0 0 0 0 0 -6.3903 5.5657 1.6111 O 0 0 0 0 0 0 3.9903 3.0480 -0.8291 Br 0 0 0 0 0 0 4.0657 -4.3901 -0.2788 H 0 0 0 0 0 0 2.0164 -5.7567 0.0722 H 0 0 0 0 0 0 -0.1912 -4.6447 0.2671 H 0 0 0 0 0 0 3.9206 -1.9525 -0.4331 H 0 0 0 0 0 0 3.7133 0.1339 -0.5678 H 0 0 0 0 0 0 1.0906 3.5030 -0.4930 H 0 0 0 0 0 0 -0.6320 3.5280 1.2668 H 0 0 0 0 0 0 -3.8159 2.3568 -0.4963 H 0 0 0 0 0 0 -6.0591 3.4020 -0.1520 H 0 0 0 0 0 0 -2.0756 5.1658 2.3251 H 0 0 0 0 0 0 -6.4730 6.3888 3.4835 H 0 0 0 0 0 0 -6.1494 7.5250 2.1534 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC01721140 > 18.5358 > 9.97106e-05 > 1 > ZINC01721140-1071 $$$$ ZINC01737963 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -11.7856 5.8747 -1.4214 C 0 0 0 0 0 0 -11.6831 4.4651 -1.3087 O 0 0 0 0 0 0 -12.5062 3.9395 -0.2767 C 0 0 0 0 0 0 -12.3345 2.4185 -0.2521 C 0 0 0 0 0 0 -10.9154 2.1012 -0.2194 N 0 0 0 0 0 0 -10.3878 1.0110 0.3471 C 0 0 0 0 0 0 -11.0733 0.1407 0.8786 O 0 0 0 0 0 0 -8.9010 0.8511 0.2371 C 0 0 0 0 0 0 -8.3292 -0.4317 0.1484 C 0 0 0 0 0 0 -6.9290 -0.5540 0.0715 C 0 0 0 0 0 0 -6.1364 0.6100 0.1000 C 0 0 0 0 0 0 -6.6817 1.8414 0.2034 N 0 0 0 0 0 0 -8.0244 1.9525 0.2804 C 0 0 0 0 0 0 -4.6663 0.5742 0.0233 C 0 0 0 0 0 0 -3.8288 -0.5653 -0.1029 C 0 0 0 0 0 0 -2.5485 -0.2254 -0.1392 N 0 0 0 0 0 0 -2.5280 1.1302 -0.0424 N 0 0 0 0 0 0 -3.8125 1.6371 0.0628 C 0 0 0 0 0 0 -1.2962 1.8395 -0.0494 C 0 0 0 0 0 0 -0.0716 1.1560 0.1416 C 0 0 0 0 0 0 1.1495 1.8586 0.1371 C 0 0 0 0 0 0 1.1599 3.2515 -0.0600 C 0 0 0 0 0 0 -0.0513 3.9411 -0.2536 C 0 0 0 0 0 0 -1.2738 3.2399 -0.2489 C 0 0 0 0 0 0 2.6537 4.1128 -0.0660 Cl 0 0 0 0 0 0 -12.8061 6.1794 -1.6574 H 0 0 0 0 0 0 -11.4772 6.3689 -0.4990 H 0 0 0 0 0 0 -11.1369 6.2267 -2.2236 H 0 0 0 0 0 0 -13.5530 4.1961 -0.4479 H 0 0 0 0 0 0 -12.2156 4.3650 0.6856 H 0 0 0 0 0 0 -12.7704 1.9733 -1.1472 H 0 0 0 0 0 0 -12.8603 1.9961 0.6065 H 0 0 0 0 0 0 -10.3224 2.7626 -0.6989 H 0 0 0 0 0 0 -8.9538 -1.3137 0.1348 H 0 0 0 0 0 0 -6.4826 -1.5340 -0.0032 H 0 0 0 0 0 0 -8.4024 2.9602 0.3748 H 0 0 0 0 0 0 -4.0999 -1.6089 -0.1671 H 0 0 0 0 0 0 -4.0311 2.6890 0.1610 H 0 0 0 0 0 0 -0.0629 0.0865 0.2952 H 0 0 0 0 0 0 2.0787 1.3281 0.2845 H 0 0 0 0 0 0 -0.0402 5.0100 -0.4084 H 0 0 0 0 0 0 -2.1864 3.7925 -0.4095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01737963 > -33.8741 > 0.000126333 > 1 > ZINC01737963-1072 $$$$ ZINC01737976 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -13.2289 4.3178 -1.4324 C 0 0 0 0 0 0 -12.5101 3.9538 -0.3599 C 0 0 0 0 0 0 -12.2648 2.5195 0.0561 C 0 0 0 0 0 0 -10.8422 2.2199 0.0225 N 0 0 0 0 0 0 -10.3176 1.0716 0.4700 C 0 0 0 0 0 0 -11.0034 0.1631 0.9322 O 0 0 0 0 0 0 -8.8371 0.9022 0.3057 C 0 0 0 0 0 0 -8.2918 -0.3702 0.0522 C 0 0 0 0 0 0 -6.8962 -0.5045 -0.0737 C 0 0 0 0 0 0 -6.0814 0.6350 0.0730 C 0 0 0 0 0 0 -6.6012 1.8539 0.3351 N 0 0 0 0 0 0 -7.9391 1.9757 0.4604 C 0 0 0 0 0 0 -4.6143 0.5849 -0.0442 C 0 0 0 0 0 0 -3.8027 -0.5427 -0.3367 C 0 0 0 0 0 0 -2.5172 -0.2224 -0.3609 N 0 0 0 0 0 0 -2.4673 1.1086 -0.0900 N 0 0 0 0 0 0 -3.7388 1.6192 0.1115 C 0 0 0 0 0 0 -1.2218 1.7916 -0.0356 C 0 0 0 0 0 0 -0.0072 1.0683 0.0318 C 0 0 0 0 0 0 1.2275 1.7445 0.0881 C 0 0 0 0 0 0 1.2614 3.1509 0.0759 C 0 0 0 0 0 0 0.0602 3.8804 0.0064 C 0 0 0 0 0 0 -1.1758 3.2056 -0.0494 C 0 0 0 0 0 0 2.7717 3.9800 0.1443 Cl 0 0 0 0 0 0 -13.6833 3.5828 -2.0814 H 0 0 0 0 0 0 -13.3745 5.3600 -1.6779 H 0 0 0 0 0 0 -12.0742 4.7188 0.2678 H 0 0 0 0 0 0 -12.7985 1.8314 -0.6024 H 0 0 0 0 0 0 -12.6560 2.3689 1.0643 H 0 0 0 0 0 0 -10.2373 2.8950 -0.4161 H 0 0 0 0 0 0 -8.9332 -1.2342 -0.0501 H 0 0 0 0 0 0 -6.4700 -1.4758 -0.2743 H 0 0 0 0 0 0 -8.2962 2.9704 0.6842 H 0 0 0 0 0 0 -4.0958 -1.5644 -0.5283 H 0 0 0 0 0 0 -3.9339 2.6530 0.3503 H 0 0 0 0 0 0 -0.0163 -0.0121 0.0431 H 0 0 0 0 0 0 2.1490 1.1835 0.1402 H 0 0 0 0 0 0 0.0894 4.9601 -0.0064 H 0 0 0 0 0 0 -2.0804 3.7901 -0.1119 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC01737976 > -28.8423 > 5.80666e-05 > 1 > ZINC01737976-1073 $$$$ ZINC01738113 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -11.7855 5.8763 -1.4219 C 0 0 0 0 0 0 -11.6829 4.4667 -1.3095 O 0 0 0 0 0 0 -12.5064 3.9408 -0.2780 C 0 0 0 0 0 0 -12.3349 2.4198 -0.2539 C 0 0 0 0 0 0 -10.9158 2.1023 -0.2210 N 0 0 0 0 0 0 -10.3883 1.0118 0.3451 C 0 0 0 0 0 0 -11.0740 0.1414 0.8762 O 0 0 0 0 0 0 -8.9016 0.8518 0.2352 C 0 0 0 0 0 0 -8.3300 -0.4311 0.1459 C 0 0 0 0 0 0 -6.9298 -0.5535 0.0692 C 0 0 0 0 0 0 -6.1370 0.6103 0.0984 C 0 0 0 0 0 0 -6.6821 1.8418 0.2022 N 0 0 0 0 0 0 -8.0248 1.9531 0.2790 C 0 0 0 0 0 0 -4.6669 0.5744 0.0219 C 0 0 0 0 0 0 -3.8295 -0.5651 -0.1047 C 0 0 0 0 0 0 -2.5492 -0.2252 -0.1407 N 0 0 0 0 0 0 -2.5286 1.1303 -0.0431 N 0 0 0 0 0 0 -3.8131 1.6373 0.0621 C 0 0 0 0 0 0 -1.2966 1.8392 -0.0496 C 0 0 0 0 0 0 -0.0723 1.1552 0.1408 C 0 0 0 0 0 0 1.1491 1.8575 0.1366 C 0 0 0 0 0 0 1.1596 3.2503 -0.0596 C 0 0 0 0 0 0 -0.0511 3.9405 -0.2525 C 0 0 0 0 0 0 -1.2739 3.2398 -0.2482 C 0 0 0 0 0 0 2.8074 4.1999 -0.0657 Br 0 0 0 0 0 0 -12.8060 6.1810 -1.6584 H 0 0 0 0 0 0 -11.4776 6.3703 -0.4993 H 0 0 0 0 0 0 -11.1364 6.2286 -2.2237 H 0 0 0 0 0 0 -13.5531 4.1975 -0.4495 H 0 0 0 0 0 0 -12.2162 4.3660 0.6845 H 0 0 0 0 0 0 -12.7706 1.9749 -1.1491 H 0 0 0 0 0 0 -12.8608 1.9971 0.6046 H 0 0 0 0 0 0 -10.3227 2.7639 -0.7002 H 0 0 0 0 0 0 -8.9547 -1.3130 0.1319 H 0 0 0 0 0 0 -6.4835 -1.5335 -0.0059 H 0 0 0 0 0 0 -8.4027 2.9608 0.3739 H 0 0 0 0 0 0 -4.1007 -1.6086 -0.1695 H 0 0 0 0 0 0 -4.0318 2.6891 0.1607 H 0 0 0 0 0 0 -0.0637 0.0855 0.2937 H 0 0 0 0 0 0 2.0787 1.3277 0.2835 H 0 0 0 0 0 0 -0.0383 5.0095 -0.4065 H 0 0 0 0 0 0 -2.1863 3.7929 -0.4083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01738113 > -34.0727 > 8.69413e-05 > 1 > ZINC01738113-1074 $$$$ ZINC01738119 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -13.2289 4.3185 -1.4374 C 0 0 0 0 0 0 -12.5105 3.9546 -0.3647 C 0 0 0 0 0 0 -12.2654 2.5203 0.0515 C 0 0 0 0 0 0 -10.8427 2.2207 0.0184 N 0 0 0 0 0 0 -10.3182 1.0724 0.4662 C 0 0 0 0 0 0 -11.0042 0.1641 0.9283 O 0 0 0 0 0 0 -8.8377 0.9029 0.3022 C 0 0 0 0 0 0 -8.2925 -0.3695 0.0490 C 0 0 0 0 0 0 -6.8969 -0.5040 -0.0764 C 0 0 0 0 0 0 -6.0820 0.6354 0.0705 C 0 0 0 0 0 0 -6.6017 1.8545 0.3323 N 0 0 0 0 0 0 -7.9397 1.9764 0.4571 C 0 0 0 0 0 0 -4.6149 0.5853 -0.0462 C 0 0 0 0 0 0 -3.8032 -0.5423 -0.3384 C 0 0 0 0 0 0 -2.5176 -0.2221 -0.3620 N 0 0 0 0 0 0 -2.4679 1.1089 -0.0912 N 0 0 0 0 0 0 -3.7394 1.6196 0.1098 C 0 0 0 0 0 0 -1.2223 1.7917 -0.0363 C 0 0 0 0 0 0 -0.0078 1.0680 0.0311 C 0 0 0 0 0 0 1.2270 1.7440 0.0875 C 0 0 0 0 0 0 1.2610 3.1501 0.0755 C 0 0 0 0 0 0 0.0602 3.8801 0.0061 C 0 0 0 0 0 0 -1.1760 3.2057 -0.0499 C 0 0 0 0 0 0 2.9269 4.0644 0.1513 Br 0 0 0 0 0 0 -13.6832 3.5833 -2.0865 H 0 0 0 0 0 0 -13.3745 5.3605 -1.6831 H 0 0 0 0 0 0 -12.0748 4.7196 0.2631 H 0 0 0 0 0 0 -12.7989 1.8321 -0.6070 H 0 0 0 0 0 0 -12.6568 2.3698 1.0596 H 0 0 0 0 0 0 -10.2378 2.8958 -0.4203 H 0 0 0 0 0 0 -8.9339 -1.2335 -0.0533 H 0 0 0 0 0 0 -6.4707 -1.4754 -0.2767 H 0 0 0 0 0 0 -8.2968 2.9711 0.6808 H 0 0 0 0 0 0 -4.0963 -1.5641 -0.5300 H 0 0 0 0 0 0 -3.9347 2.6534 0.3485 H 0 0 0 0 0 0 -0.0171 -0.0125 0.0421 H 0 0 0 0 0 0 2.1489 1.1839 0.1396 H 0 0 0 0 0 0 0.0910 4.9596 -0.0064 H 0 0 0 0 0 0 -2.0805 3.7905 -0.1123 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC01738119 > -29.0376 > 4.36978e-05 > 1 > ZINC01738119-1075 $$$$ ZINC01741106 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.0089 -0.0844 0.2774 C 0 0 0 0 0 0 1.2610 -0.6884 0.2327 C 0 0 0 0 0 0 2.4371 0.0762 0.0768 C 0 0 0 0 0 0 3.7550 -0.5269 0.0116 C 0 0 0 0 0 0 4.8701 0.2030 -0.1648 C 0 0 0 0 0 0 4.7636 1.6676 -0.3494 C 0 0 0 0 0 0 5.7299 2.3688 -0.6656 O 0 0 0 0 0 0 3.5240 2.2335 -0.1749 N 0 0 0 0 0 0 2.2933 1.4754 -0.0281 C 0 0 0 0 0 0 1.0194 2.1101 0.0041 C 0 0 0 0 0 0 -0.1285 1.3105 0.1593 C 0 0 0 0 0 0 1.0018 3.6174 -0.1628 C 0 0 0 0 0 0 2.2235 4.2813 0.4456 C 0 0 0 0 0 0 3.4801 3.7094 -0.2002 C 0 0 0 0 0 0 6.1478 -0.5126 -0.2547 C 0 0 0 0 0 0 7.3949 -0.0060 -0.1404 C 0 0 0 0 0 0 8.5558 -0.8665 -0.2770 C 0 0 0 0 0 0 8.5345 -2.0869 -0.4260 O 0 0 0 0 0 0 9.6956 -0.1728 -0.2195 N 0 0 0 0 0 0 11.0159 -0.7722 -0.3280 C 0 0 0 0 0 0 12.1022 0.2810 -0.4604 C 0 0 0 0 0 0 11.9790 1.3167 -1.4128 C 0 0 0 0 0 0 12.9880 2.2926 -1.5331 C 0 0 0 0 0 0 14.1250 2.2373 -0.7049 C 0 0 0 0 0 0 14.2540 1.2041 0.2427 C 0 0 0 0 0 0 13.2461 0.2269 0.3642 C 0 0 0 0 0 0 15.3593 3.4326 -0.8521 Cl 0 0 0 0 0 0 -0.8929 -0.6942 0.3955 H 0 0 0 0 0 0 1.3312 -1.7632 0.3170 H 0 0 0 0 0 0 3.8113 -1.6006 0.1186 H 0 0 0 0 0 0 -1.1073 1.7675 0.1834 H 0 0 0 0 0 0 0.0985 4.0163 0.3002 H 0 0 0 0 0 0 0.9347 3.8474 -1.2271 H 0 0 0 0 0 0 2.2437 4.1035 1.5219 H 0 0 0 0 0 0 2.1821 5.3617 0.3041 H 0 0 0 0 0 0 4.3401 4.1410 0.3164 H 0 0 0 0 0 0 3.5459 4.0351 -1.2396 H 0 0 0 0 0 0 6.0788 -1.5754 -0.4463 H 0 0 0 0 0 0 7.5482 1.0425 0.0601 H 0 0 0 0 0 0 9.6500 0.8255 -0.0922 H 0 0 0 0 0 0 11.1954 -1.4005 0.5462 H 0 0 0 0 0 0 11.0561 -1.4265 -1.2012 H 0 0 0 0 0 0 11.1145 1.3626 -2.0600 H 0 0 0 0 0 0 12.8934 3.0837 -2.2627 H 0 0 0 0 0 0 15.1284 1.1629 0.8755 H 0 0 0 0 0 0 13.3566 -0.5616 1.0948 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01741106 > 28.8422 > 0.00010296 > 1 > ZINC01741106-1076 $$$$ ZINC01743021 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -8.8126 -6.0882 -1.4551 C 0 0 0 0 0 0 -7.5074 -6.6156 -1.2866 O 0 0 0 0 0 0 -7.4255 -7.5304 -0.2024 C 0 0 0 0 0 0 -5.9907 -8.0584 -0.1239 C 0 0 0 0 0 0 -5.0687 -6.9340 -0.1200 N 0 0 0 0 0 0 -3.9190 -6.8758 0.5573 C 0 0 0 0 0 0 -3.4936 -7.8055 1.2393 O 0 0 0 0 0 0 -3.1267 -5.6123 0.3781 C 0 0 0 0 0 0 -1.7169 -5.6584 0.4176 C 0 0 0 0 0 0 -0.9572 -4.4820 0.2639 C 0 0 0 0 0 0 -1.5954 -3.2343 0.0825 C 0 0 0 0 0 0 -3.0077 -3.1854 0.0563 C 0 0 0 0 0 0 -3.7675 -4.3631 0.2070 C 0 0 0 0 0 0 -0.8298 -2.0476 -0.0661 N 0 0 0 0 0 0 -1.2267 -0.7381 0.1429 C 0 0 0 0 0 0 -0.1475 0.0554 -0.1251 C 0 0 0 0 0 0 0.8865 -0.8499 -0.4898 C 0 0 0 0 0 0 0.4713 -2.1050 -0.4478 N 0 0 0 0 0 0 -0.0641 1.5274 -0.0505 C 0 0 0 0 0 0 -1.1106 2.2873 0.5231 C 0 0 0 0 0 0 -1.0324 3.6920 0.5945 C 0 0 0 0 0 0 0.0970 4.3611 0.0914 C 0 0 0 0 0 0 1.1464 3.6219 -0.4820 C 0 0 0 0 0 0 1.0647 2.2173 -0.5511 C 0 0 0 0 0 0 0.1942 6.0807 0.1771 Cl 0 0 0 0 0 0 -8.8219 -5.3935 -2.2951 H 0 0 0 0 0 0 -9.5343 -6.8786 -1.6659 H 0 0 0 0 0 0 -9.1377 -5.5452 -0.5666 H 0 0 0 0 0 0 -8.1218 -8.3590 -0.3426 H 0 0 0 0 0 0 -7.6925 -7.0298 0.7300 H 0 0 0 0 0 0 -5.7702 -8.6854 -0.9884 H 0 0 0 0 0 0 -5.8699 -8.6823 0.7640 H 0 0 0 0 0 0 -5.3291 -6.1500 -0.6991 H 0 0 0 0 0 0 -1.2137 -6.6042 0.5646 H 0 0 0 0 0 0 0.1215 -4.5411 0.2928 H 0 0 0 0 0 0 -3.5242 -2.2489 -0.0868 H 0 0 0 0 0 0 -4.8457 -4.2964 0.1971 H 0 0 0 0 0 0 -2.2253 -0.4855 0.4627 H 0 0 0 0 0 0 1.9087 -0.6468 -0.7743 H 0 0 0 0 0 0 -1.9873 1.8004 0.9219 H 0 0 0 0 0 0 -1.8385 4.2586 1.0369 H 0 0 0 0 0 0 2.0147 4.1340 -0.8698 H 0 0 0 0 0 0 1.8839 1.6760 -1.0002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC01743021 > -1.09915 > 4.83446e-05 > 1 > ZINC01743021-1077 $$$$ ZINC01743033 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -7.4890 3.2241 0.4871 C 0 0 0 0 0 0 -6.0428 2.7204 0.4311 C 0 0 0 0 0 0 -5.0537 3.8269 0.0387 C 0 0 0 0 0 0 -3.6936 3.3121 -0.0042 N 0 0 0 0 0 0 -2.6278 4.0465 -0.3420 C 0 0 0 0 0 0 -2.6964 5.2418 -0.6192 O 0 0 0 0 0 0 -1.3070 3.3338 -0.2844 C 0 0 0 0 0 0 -1.1976 1.9653 -0.6224 C 0 0 0 0 0 0 0.0527 1.3174 -0.5740 C 0 0 0 0 0 0 1.2176 2.0258 -0.1995 C 0 0 0 0 0 0 1.1080 3.3975 0.1236 C 0 0 0 0 0 0 -0.1426 4.0449 0.0757 C 0 0 0 0 0 0 2.4777 1.3710 -0.1541 N 0 0 0 0 0 0 3.7403 1.9397 -0.1226 C 0 0 0 0 0 0 4.6328 0.9115 -0.0855 C 0 0 0 0 0 0 3.8494 -0.2705 -0.1016 C 0 0 0 0 0 0 2.5551 0.0127 -0.1459 N 0 0 0 0 0 0 6.0788 1.0146 -0.0427 C 0 0 0 0 0 0 6.8012 2.1451 -0.0226 N 0 0 0 0 0 0 8.0998 1.6789 0.0164 C 0 0 0 0 0 0 9.3465 2.3383 0.0523 C 0 0 0 0 0 0 10.5444 1.5875 0.0890 C 0 0 0 0 0 0 10.5084 0.1739 0.0902 C 0 0 0 0 0 0 9.2705 -0.5020 0.0546 C 0 0 0 0 0 0 8.0954 0.2656 0.0185 C 0 0 0 0 0 0 6.7823 -0.1604 -0.0196 O 0 0 0 0 0 0 -7.8111 3.6094 -0.4810 H 0 0 0 0 0 0 -8.1711 2.4209 0.7674 H 0 0 0 0 0 0 -7.6007 4.0243 1.2195 H 0 0 0 0 0 0 -5.9799 1.8980 -0.2830 H 0 0 0 0 0 0 -5.7713 2.3097 1.4047 H 0 0 0 0 0 0 -5.1024 4.6513 0.7530 H 0 0 0 0 0 0 -5.3132 4.2391 -0.9385 H 0 0 0 0 0 0 -3.5297 2.3556 0.2645 H 0 0 0 0 0 0 -2.0649 1.4019 -0.9336 H 0 0 0 0 0 0 0.1160 0.2708 -0.8358 H 0 0 0 0 0 0 1.9741 3.9700 0.4176 H 0 0 0 0 0 0 -0.2121 5.0961 0.3202 H 0 0 0 0 0 0 3.9139 3.0048 -0.1338 H 0 0 0 0 0 0 4.1723 -1.3015 -0.0848 H 0 0 0 0 0 0 9.3699 3.4172 0.0511 H 0 0 0 0 0 0 11.4972 2.0994 0.1163 H 0 0 0 0 0 0 11.4321 -0.3894 0.1184 H 0 0 0 0 0 0 9.2166 -1.5800 0.0547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 M END > ZINC01743033 > 3.36174 > 8.09428e-05 > 1 > ZINC01743033-1078 $$$$ ZINC01756057 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.9430 1.0161 8.7877 C 0 0 0 0 0 0 -1.2496 2.4842 8.4802 C 0 0 0 0 0 0 -1.7328 2.5743 7.1434 O 0 0 0 0 0 0 -2.1004 3.7460 6.5528 C 0 0 0 0 0 0 -2.0408 5.2536 7.2873 S 0 0 0 0 0 0 -2.5665 3.5142 5.1468 C 0 0 0 0 0 0 -3.0876 4.5599 4.3357 C 0 0 0 0 0 0 -3.5142 4.3202 3.0136 C 0 0 0 0 0 0 -3.4282 3.0244 2.4777 C 0 0 0 0 0 0 -2.9210 1.9689 3.2545 C 0 0 0 0 0 0 -2.4963 2.2150 4.5760 C 0 0 0 0 0 0 -3.9229 2.7311 0.7808 S 0 0 0 0 0 0 -4.9594 3.7004 0.3998 O 0 0 0 0 0 0 -4.0841 1.2889 0.5462 O 0 0 0 0 0 0 -2.5351 3.2067 -0.1121 N 0 0 0 0 0 0 -1.2503 2.9610 0.1990 C 0 0 0 0 0 0 -0.8325 1.6288 0.4033 C 0 0 0 0 0 0 0.5033 1.3417 0.7364 C 0 0 0 0 0 0 1.4354 2.3865 0.8677 C 0 0 0 0 0 0 1.0335 3.7222 0.6658 C 0 0 0 0 0 0 -0.3139 4.0201 0.3280 C 0 0 0 0 0 0 -0.6903 5.3736 0.1448 C 0 0 0 0 0 0 0.2568 6.4060 0.2877 C 0 0 0 0 0 0 1.5899 6.1003 0.6162 C 0 0 0 0 0 0 1.9773 4.7610 0.8054 C 0 0 0 0 0 0 -1.8372 0.4003 8.6892 H 0 0 0 0 0 0 -0.1868 0.6230 8.1080 H 0 0 0 0 0 0 -0.5693 0.9021 9.8055 H 0 0 0 0 0 0 -0.3435 3.0805 8.6020 H 0 0 0 0 0 0 -1.9957 2.8575 9.1841 H 0 0 0 0 0 0 -3.1688 5.5691 4.7131 H 0 0 0 0 0 0 -3.9039 5.1244 2.4061 H 0 0 0 0 0 0 -2.8535 0.9781 2.8284 H 0 0 0 0 0 0 -2.1073 1.3817 5.1434 H 0 0 0 0 0 0 -2.6960 4.0718 -0.5987 H 0 0 0 0 0 0 -1.5358 0.8149 0.2943 H 0 0 0 0 0 0 0.8130 0.3176 0.8858 H 0 0 0 0 0 0 2.4601 2.1569 1.1227 H 0 0 0 0 0 0 -1.7055 5.6440 -0.1016 H 0 0 0 0 0 0 -0.0404 7.4353 0.1458 H 0 0 0 0 0 0 2.3158 6.8934 0.7255 H 0 0 0 0 0 0 3.0029 4.5362 1.0606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01756057 > 5.54072 > 0.000107177 > 1 > ZINC01756057-1079 $$$$ ZINC01782233 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.6969 -6.7152 2.3561 C 0 0 0 0 0 0 1.4705 -6.2978 1.0971 C 0 0 0 0 0 0 0.6800 -6.6724 -0.1677 C 0 0 0 0 0 0 1.8222 -4.7931 1.1541 C 0 0 0 0 0 0 2.7218 -4.2723 -0.0038 C 0 0 1 0 0 0 2.1574 -4.3966 -0.9293 H 0 0 0 0 0 0 2.9815 -2.7614 0.1279 C 0 0 0 0 0 0 4.1084 -2.3528 0.4036 O 0 0 0 0 0 0 1.9162 -1.9682 -0.0769 N 0 0 0 0 0 0 1.8252 -0.5505 -0.0276 C 0 0 0 0 0 0 2.9396 0.3140 -0.1603 C 0 0 0 0 0 0 2.7646 1.7110 -0.1194 C 0 0 0 0 0 0 1.4792 2.2580 0.0458 C 0 0 0 0 0 0 0.3659 1.4064 0.1662 C 0 0 0 0 0 0 0.5379 0.0090 0.1254 C 0 0 0 0 0 0 1.2664 3.9685 0.0946 Cl 0 0 0 0 0 0 4.0085 -4.9909 -0.1435 N 0 0 0 0 0 0 4.8421 -5.3722 0.8638 C 0 0 0 0 0 0 4.6673 -5.3125 2.0806 O 0 0 0 0 0 0 6.0595 -5.9238 0.2198 C 0 0 0 0 0 0 7.2175 -6.4784 0.7897 C 0 0 0 0 0 0 8.2220 -6.9225 -0.1045 C 0 0 0 0 0 0 8.0495 -6.8039 -1.5101 C 0 0 0 0 0 0 6.8688 -6.2385 -2.0507 C 0 0 0 0 0 0 5.8938 -5.8097 -1.1350 C 0 0 0 0 0 0 4.5696 -5.1846 -1.3636 C 0 0 0 0 0 0 4.0954 -4.9174 -2.4684 O 0 0 0 0 0 0 1.2728 -6.5052 3.2586 H 0 0 0 0 0 0 -0.2530 -6.1859 2.4377 H 0 0 0 0 0 0 0.4819 -7.7844 2.3521 H 0 0 0 0 0 0 2.3940 -6.8772 1.0940 H 0 0 0 0 0 0 1.2620 -6.5059 -1.0742 H 0 0 0 0 0 0 0.4076 -7.7285 -0.1590 H 0 0 0 0 0 0 -0.2422 -6.0963 -0.2490 H 0 0 0 0 0 0 2.2851 -4.5621 2.1149 H 0 0 0 0 0 0 0.8886 -4.2289 1.1626 H 0 0 0 0 0 0 1.0494 -2.4553 -0.2369 H 0 0 0 0 0 0 3.9393 -0.0685 -0.3020 H 0 0 0 0 0 0 3.6190 2.3642 -0.2176 H 0 0 0 0 0 0 -0.6205 1.8285 0.2898 H 0 0 0 0 0 0 -0.3306 -0.6259 0.2207 H 0 0 0 0 0 0 7.3302 -6.5565 1.8621 H 0 0 0 0 0 0 9.1318 -7.3547 0.2874 H 0 0 0 0 0 0 8.8297 -7.1471 -2.1745 H 0 0 0 0 0 0 6.7193 -6.1367 -3.1166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC01782233 > 5_S_17_7_4_6 > 7.01446 > 7.27759e-05 > 1 > 5_S_17_7_4_6 > 5_S_17_7_4_6 > ZINC01782233-1080 $$$$ ZINC01784865 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 7.4963 10.6238 6.7609 C 0 0 0 0 0 0 7.5659 9.9095 5.4271 C 0 0 0 0 0 0 8.7684 9.3065 5.0088 C 0 0 0 0 0 0 8.8361 8.6393 3.7705 C 0 0 0 0 0 0 7.6972 8.5708 2.9318 C 0 0 0 0 0 0 6.4939 9.1692 3.3629 C 0 0 0 0 0 0 6.4273 9.8361 4.6011 C 0 0 0 0 0 0 7.6707 7.9087 1.6744 N 0 0 0 0 0 0 8.6785 7.4114 0.9337 C 0 0 0 0 0 0 9.8699 7.4690 1.2271 O 0 0 0 0 0 0 8.2610 6.7359 -0.3713 C 0 0 0 0 0 0 7.4439 5.5504 -0.1089 N 0 0 0 0 0 0 6.0863 5.5903 -0.1617 C 0 0 0 0 0 0 5.4584 6.6432 -0.2854 O 0 0 0 0 0 0 5.4134 4.2750 -0.0043 C 0 0 0 0 0 0 4.0180 3.9855 -0.0319 C 0 0 0 0 0 0 3.7514 2.6482 0.1541 C 0 0 0 0 0 0 5.2334 1.7313 0.3740 S 0 0 0 0 0 0 6.1883 3.1745 0.2039 C 0 0 0 0 0 0 7.5680 3.2248 0.2688 N 0 0 0 0 0 0 8.1636 4.3207 0.1186 N 0 0 0 0 0 0 2.4529 1.9741 0.1983 C 0 0 0 0 0 0 1.2860 2.7048 0.5183 C 0 0 0 0 0 0 0.0259 2.0762 0.5582 C 0 0 0 0 0 0 -0.0852 0.7030 0.2734 C 0 0 0 0 0 0 1.0663 -0.0371 -0.0518 C 0 0 0 0 0 0 2.3246 0.5952 -0.0899 C 0 0 0 0 0 0 8.4610 11.0626 7.0177 H 0 0 0 0 0 0 6.7587 11.4263 6.7361 H 0 0 0 0 0 0 7.2168 9.9235 7.5483 H 0 0 0 0 0 0 9.6473 9.3489 5.6357 H 0 0 0 0 0 0 9.7744 8.1836 3.4937 H 0 0 0 0 0 0 5.6081 9.1251 2.7459 H 0 0 0 0 0 0 5.4977 10.2897 4.9132 H 0 0 0 0 0 0 6.7554 7.8129 1.2555 H 0 0 0 0 0 0 9.1572 6.4415 -0.9193 H 0 0 0 0 0 0 7.7472 7.4582 -1.0079 H 0 0 0 0 0 0 3.2809 4.7595 -0.1891 H 0 0 0 0 0 0 1.3509 3.7582 0.7457 H 0 0 0 0 0 0 -0.8551 2.6490 0.8086 H 0 0 0 0 0 0 -1.0509 0.2188 0.3031 H 0 0 0 0 0 0 0.9861 -1.0911 -0.2748 H 0 0 0 0 0 0 3.1912 0.0069 -0.3514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01784865 > 1.79445 > 9.00378e-05 > 1 > ZINC01784865-1081 $$$$ ZINC01784868 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.9127 10.9075 4.1614 C 0 0 0 0 0 0 7.2455 10.1970 3.9963 C 0 0 0 0 0 0 8.3178 10.5869 4.8245 C 0 0 0 0 0 0 9.5714 9.9646 4.7065 C 0 0 0 0 0 0 9.7638 8.9443 3.7604 C 0 0 0 0 0 0 8.6979 8.5303 2.9275 C 0 0 0 0 0 0 7.4317 9.1637 3.0396 C 0 0 0 0 0 0 6.2895 8.7143 2.1308 C 0 0 0 0 0 0 8.8493 7.5191 1.9395 N 0 0 0 0 0 0 9.7594 6.5338 1.8393 C 0 0 0 0 0 0 10.6944 6.3485 2.6143 O 0 0 0 0 0 0 9.5575 5.5836 0.6609 C 0 0 0 0 0 0 8.3448 4.7855 0.8461 N 0 0 0 0 0 0 7.1569 5.1500 0.2951 C 0 0 0 0 0 0 6.9909 6.2344 -0.2665 O 0 0 0 0 0 0 6.0551 4.1700 0.4740 C 0 0 0 0 0 0 4.7118 4.2531 0.0046 C 0 0 0 0 0 0 3.9576 3.1592 0.3631 C 0 0 0 0 0 0 4.9073 2.0135 1.2965 S 0 0 0 0 0 0 6.3106 3.0334 1.1795 C 0 0 0 0 0 0 7.5465 2.7483 1.7285 N 0 0 0 0 0 0 8.5013 3.5506 1.5757 N 0 0 0 0 0 0 2.5478 2.8891 0.0765 C 0 0 0 0 0 0 1.6680 3.9553 -0.2190 C 0 0 0 0 0 0 0.3097 3.7155 -0.5054 C 0 0 0 0 0 0 -0.1886 2.4000 -0.5039 C 0 0 0 0 0 0 0.6754 1.3275 -0.2167 C 0 0 0 0 0 0 2.0329 1.5716 0.0699 C 0 0 0 0 0 0 5.6131 11.3824 3.2269 H 0 0 0 0 0 0 5.1383 10.2021 4.4637 H 0 0 0 0 0 0 5.9663 11.6852 4.9236 H 0 0 0 0 0 0 8.1875 11.3706 5.5568 H 0 0 0 0 0 0 10.3904 10.2714 5.3403 H 0 0 0 0 0 0 10.7441 8.4986 3.6872 H 0 0 0 0 0 0 6.1137 7.6447 2.2491 H 0 0 0 0 0 0 5.3441 9.2129 2.3323 H 0 0 0 0 0 0 6.5404 8.9065 1.0872 H 0 0 0 0 0 0 8.1169 7.4901 1.2434 H 0 0 0 0 0 0 10.4210 4.9209 0.5890 H 0 0 0 0 0 0 9.5374 6.1512 -0.2710 H 0 0 0 0 0 0 4.3632 5.0979 -0.5715 H 0 0 0 0 0 0 2.0294 4.9726 -0.2198 H 0 0 0 0 0 0 -0.3496 4.5426 -0.7253 H 0 0 0 0 0 0 -1.2302 2.2137 -0.7236 H 0 0 0 0 0 0 0.2987 0.3149 -0.2176 H 0 0 0 0 0 0 2.6767 0.7302 0.2777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01784868 > -1.27398 > 9.15179e-05 > 1 > ZINC01784868-1082 $$$$ ZINC01784880 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 5.6627 8.7179 2.1083 C 0 0 0 0 0 0 6.7815 9.1962 3.0201 C 0 0 0 0 0 0 6.4971 10.1683 4.0025 C 0 0 0 0 0 0 7.5101 10.6291 4.8630 C 0 0 0 0 0 0 8.8159 10.1216 4.7424 C 0 0 0 0 0 0 9.1090 9.1522 3.7651 C 0 0 0 0 0 0 8.0941 8.6746 2.9007 C 0 0 0 0 0 0 8.3311 7.7107 1.8837 N 0 0 0 0 0 0 9.3415 6.8356 1.7346 C 0 0 0 0 0 0 10.3108 6.7352 2.4827 O 0 0 0 0 0 0 9.2162 5.9011 0.5331 C 0 0 0 0 0 0 8.0989 4.9737 0.7164 N 0 0 0 0 0 0 6.8658 5.2288 0.2044 C 0 0 0 0 0 0 6.5725 6.3086 -0.3123 O 0 0 0 0 0 0 5.8786 4.1312 0.3691 C 0 0 0 0 0 0 4.5231 4.0866 -0.0695 C 0 0 0 0 0 0 3.8982 2.9064 0.2631 C 0 0 0 0 0 0 4.9862 1.8369 1.1336 S 0 0 0 0 0 0 6.2702 3.0044 1.0264 C 0 0 0 0 0 0 7.5423 2.8339 1.5392 N 0 0 0 0 0 0 8.4028 3.7382 1.3966 N 0 0 0 0 0 0 2.5184 2.4974 -0.0047 C 0 0 0 0 0 0 1.5232 3.4731 -0.2403 C 0 0 0 0 0 0 0.1915 3.0997 -0.5078 C 0 0 0 0 0 0 -0.1637 1.7390 -0.5473 C 0 0 0 0 0 0 0.8163 0.7556 -0.3199 C 0 0 0 0 0 0 2.1468 1.1334 -0.0521 C 0 0 0 0 0 0 5.5164 7.6424 2.2145 H 0 0 0 0 0 0 4.7178 9.2065 2.3468 H 0 0 0 0 0 0 5.8963 8.9360 1.0657 H 0 0 0 0 0 0 5.4982 10.5674 4.1034 H 0 0 0 0 0 0 7.2863 11.3733 5.6138 H 0 0 0 0 0 0 9.5975 10.4763 5.3983 H 0 0 0 0 0 0 10.1253 8.7953 3.6946 H 0 0 0 0 0 0 7.5920 7.6217 1.1995 H 0 0 0 0 0 0 10.1435 5.3365 0.4261 H 0 0 0 0 0 0 9.1161 6.4883 -0.3814 H 0 0 0 0 0 0 4.0729 4.9088 -0.6065 H 0 0 0 0 0 0 1.7742 4.5227 -0.2088 H 0 0 0 0 0 0 -0.5573 3.8587 -0.6817 H 0 0 0 0 0 0 -1.1847 1.4502 -0.7526 H 0 0 0 0 0 0 0.5495 -0.2908 -0.3525 H 0 0 0 0 0 0 2.8813 0.3589 0.1095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01784880 > -0.8704 > 0.00011801 > 1 > ZINC01784880-1083 $$$$ ZINC01791415 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 13.7844 5.0665 0.3767 C 0 0 0 0 0 0 12.3535 4.7842 -0.0924 C 0 0 0 0 0 0 12.1112 5.3446 -1.5034 C 0 0 0 0 0 0 12.2005 3.3684 -0.0927 O 0 0 0 0 0 0 10.9403 2.8069 -0.0833 C 0 0 0 0 0 0 9.7272 3.5347 -0.0154 C 0 0 0 0 0 0 8.4896 2.8615 -0.0088 C 0 0 0 0 0 0 8.4300 1.4512 -0.0680 C 0 0 0 0 0 0 9.6412 0.7287 -0.1325 C 0 0 0 0 0 0 10.8784 1.4014 -0.1401 C 0 0 0 0 0 0 7.1388 0.7458 -0.0547 C 0 0 0 0 0 0 6.9064 -0.5999 0.1223 C 0 0 0 0 0 0 5.2148 -1.0159 0.0618 S 0 0 0 0 0 0 4.8616 0.6851 -0.2062 C 0 0 0 0 0 0 5.9447 1.4598 -0.2417 N 0 0 0 0 0 0 3.6032 1.2871 -0.3873 N 0 0 0 0 0 0 2.3997 0.7023 -0.3963 C 0 0 0 0 0 0 2.1850 -0.4822 -0.1443 O 0 0 0 0 0 0 1.2647 1.6499 -0.6500 C 0 0 0 0 0 0 0.0040 1.4200 -0.0675 C 0 0 0 0 0 0 -1.0404 2.3175 -0.3340 C 0 0 0 0 0 0 -0.8954 3.3950 -1.1277 N 0 0 0 0 0 0 0.3034 3.6083 -1.6994 C 0 0 0 0 0 0 1.4136 2.7720 -1.4951 C 0 0 0 0 0 0 14.5161 4.6104 -0.2906 H 0 0 0 0 0 0 13.9845 6.1374 0.4143 H 0 0 0 0 0 0 13.9508 4.6626 1.3756 H 0 0 0 0 0 0 11.6816 5.2512 0.6281 H 0 0 0 0 0 0 12.2592 6.4243 -1.5268 H 0 0 0 0 0 0 12.7974 4.8981 -2.2233 H 0 0 0 0 0 0 11.0987 5.1454 -1.8525 H 0 0 0 0 0 0 9.7127 4.6119 0.0303 H 0 0 0 0 0 0 7.5793 3.4402 0.0453 H 0 0 0 0 0 0 9.6354 -0.3490 -0.1832 H 0 0 0 0 0 0 11.7960 0.8338 -0.1915 H 0 0 0 0 0 0 7.6312 -1.3801 0.2916 H 0 0 0 0 0 0 3.6064 2.2803 -0.5441 H 0 0 0 0 0 0 -0.1593 0.5626 0.5709 H 0 0 0 0 0 0 -2.0176 2.1676 0.1009 H 0 0 0 0 0 0 0.3803 4.4721 -2.3431 H 0 0 0 0 0 0 2.3400 2.9901 -2.0053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01791415 > -61.3291 > 0.000120468 > 1 > ZINC01791415-1084 $$$$ ZINC01833495 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.9319 1.1271 0.6169 C 0 0 0 0 0 0 -0.9330 0.5993 -0.4204 C 0 0 0 0 0 0 -1.3586 0.9403 -1.7305 O 0 0 0 0 0 0 -0.9842 2.1107 -2.2877 C 0 0 0 0 0 0 -0.2338 2.9332 -1.7618 O 0 0 0 0 0 0 -1.5992 2.3555 -3.6846 C 0 0 1 0 0 0 -1.1213 1.2443 -4.5734 C 0 0 0 0 0 0 -2.1044 0.4028 -4.8760 C 0 0 0 0 0 0 -3.3431 0.9197 -4.3092 C 0 0 0 0 0 0 -4.4485 0.3817 -4.3808 O 0 0 0 0 0 0 -3.0595 2.0996 -3.6893 N 0 0 0 0 0 0 -4.0400 3.0232 -3.1667 C 0 0 0 0 0 0 -3.7414 3.8767 -2.0732 C 0 0 0 0 0 0 -4.6957 4.7851 -1.5763 C 0 0 0 0 0 0 -5.9691 4.8661 -2.1653 C 0 0 0 0 0 0 -6.2832 4.0381 -3.2563 C 0 0 0 0 0 0 -5.3285 3.1303 -3.7529 C 0 0 0 0 0 0 -2.0043 -0.7371 -5.6699 N 0 0 0 0 0 0 -2.5400 -1.9580 -5.4572 C 0 0 0 0 0 0 -3.0295 -2.3696 -4.1953 C 0 0 0 0 0 0 -3.5564 -3.6640 -4.0215 C 0 0 0 0 0 0 -3.5890 -4.5626 -5.1032 C 0 0 0 0 0 0 -3.0909 -4.1668 -6.3581 C 0 0 0 0 0 0 -2.5648 -2.8716 -6.5320 C 0 0 0 0 0 0 -4.2307 -6.1489 -4.8906 Cl 0 0 0 0 0 0 -1.2366 3.7332 -4.2855 C 0 0 0 0 0 0 -1.9885 2.2157 0.5924 H 0 0 0 0 0 0 -2.9324 0.7347 0.4326 H 0 0 0 0 0 0 -1.6366 0.8327 1.6238 H 0 0 0 0 0 0 -0.8779 -0.4873 -0.3535 H 0 0 0 0 0 0 0.0716 0.9751 -0.2191 H 0 0 0 0 0 0 -0.0867 1.1462 -4.8671 H 0 0 0 0 0 0 -2.7827 3.8594 -1.5824 H 0 0 0 0 0 0 -4.4479 5.4221 -0.7397 H 0 0 0 0 0 0 -6.7016 5.5627 -1.7837 H 0 0 0 0 0 0 -7.2584 4.0980 -3.7175 H 0 0 0 0 0 0 -5.6081 2.5238 -4.6020 H 0 0 0 0 0 0 -1.3901 -0.6750 -6.4671 H 0 0 0 0 0 0 -3.0080 -1.7019 -3.3474 H 0 0 0 0 0 0 -3.9362 -3.9668 -3.0572 H 0 0 0 0 0 0 -3.1148 -4.8579 -7.1874 H 0 0 0 0 0 0 -2.1911 -2.5850 -7.5038 H 0 0 0 0 0 0 -0.1579 3.8388 -4.4059 H 0 0 0 0 0 0 -1.6941 3.8711 -5.2655 H 0 0 0 0 0 0 -1.5688 4.5543 -3.6503 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01833495 > 6_R_11_4_7_26 > 35.3483 > 9.94267e-05 > 1 > 6_R_11_4_7_26 > 6_R_11_4_7_26 > ZINC01833495-1085 $$$$ ZINC01833496 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.0329 7.9583 -5.0246 C 0 0 0 0 0 0 -3.2912 8.9686 -3.9044 C 0 0 0 0 0 0 -3.1225 8.3218 -2.6565 O 0 0 0 0 0 0 -3.3413 9.0078 -1.5204 C 0 0 0 0 0 0 -3.6571 10.1968 -1.4686 O 0 0 0 0 0 0 -3.1534 8.1627 -0.2397 C 0 0 2 0 0 0 -1.7296 7.6862 -0.2358 C 0 0 0 0 0 0 -1.6499 6.3717 -0.4156 C 0 0 0 0 0 0 -3.0021 5.8454 -0.5475 C 0 0 0 0 0 0 -3.3000 4.6848 -0.8317 O 0 0 0 0 0 0 -3.8735 6.8695 -0.3272 N 0 0 0 0 0 0 -5.2990 6.7246 -0.1389 C 0 0 0 0 0 0 -6.1971 7.7755 -0.4593 C 0 0 0 0 0 0 -7.5839 7.6357 -0.2592 C 0 0 0 0 0 0 -8.1055 6.4436 0.2717 C 0 0 0 0 0 0 -7.2341 5.3931 0.6059 C 0 0 0 0 0 0 -5.8476 5.5338 0.4061 C 0 0 0 0 0 0 -0.4796 5.6260 -0.5439 N 0 0 0 0 0 0 -0.2071 4.3871 -0.0809 C 0 0 0 0 0 0 0.8945 3.6989 -0.6320 C 0 0 0 0 0 0 1.2400 2.4140 -0.1696 C 0 0 0 0 0 0 0.4917 1.8097 0.8572 C 0 0 0 0 0 0 -0.5988 2.4935 1.4244 C 0 0 0 0 0 0 -0.9435 3.7785 0.9624 C 0 0 0 0 0 0 0.9164 0.2376 1.4242 Cl 0 0 0 0 0 0 -3.4723 8.9351 1.0614 C 0 0 0 0 0 0 -2.0198 7.5600 -4.9678 H 0 0 0 0 0 0 -3.7270 7.1196 -4.9618 H 0 0 0 0 0 0 -3.1568 8.4228 -6.0028 H 0 0 0 0 0 0 -4.3040 9.3668 -3.9826 H 0 0 0 0 0 0 -2.5995 9.8085 -3.9836 H 0 0 0 0 0 0 -0.8964 8.3661 -0.1369 H 0 0 0 0 0 0 -5.8552 8.7117 -0.8683 H 0 0 0 0 0 0 -8.2491 8.4477 -0.5148 H 0 0 0 0 0 0 -9.1697 6.3360 0.4243 H 0 0 0 0 0 0 -7.6274 4.4752 1.0182 H 0 0 0 0 0 0 -5.2152 4.7055 0.6901 H 0 0 0 0 0 0 0.2877 6.0812 -1.0134 H 0 0 0 0 0 0 1.4785 4.1442 -1.4236 H 0 0 0 0 0 0 2.0784 1.8893 -0.6029 H 0 0 0 0 0 0 -1.1717 2.0326 2.2152 H 0 0 0 0 0 0 -1.7778 4.2859 1.4216 H 0 0 0 0 0 0 -2.8216 9.8031 1.1731 H 0 0 0 0 0 0 -4.4984 9.3019 1.0782 H 0 0 0 0 0 0 -3.3350 8.3045 1.9402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01833496 > 6_S_11_4_7_26 > 35.5003 > 7.0594e-05 > 1 > 6_S_11_4_7_26 > 6_S_11_4_7_26 > ZINC01833496-1086 $$$$ ZINC01835312 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.5141 3.9407 0.8727 C 0 0 0 0 0 0 1.2330 3.1757 0.6120 C 0 0 0 0 0 0 1.2811 1.8908 0.0343 C 0 0 0 0 0 0 0.0898 1.1783 -0.2053 C 0 0 0 0 0 0 -1.1608 1.7471 0.1237 C 0 0 0 0 0 0 -1.2026 3.0284 0.7183 C 0 0 0 0 0 0 -0.0112 3.7408 0.9573 C 0 0 0 0 0 0 -2.4131 0.9658 -0.1307 C 0 0 0 0 0 0 -2.4983 -0.3106 0.0640 N 0 0 0 0 0 0 -3.7728 -0.6097 -0.2696 N 0 0 0 0 0 0 -4.1302 -1.5489 -0.1635 H 0 0 0 0 0 0 -4.5166 0.4335 -0.6645 C 0 0 0 0 0 0 -6.1367 0.3849 -1.0514 S 0 0 0 0 0 0 -3.6181 1.4471 -0.6393 N 0 0 0 0 0 0 -3.8446 2.7823 -0.8689 N 0 0 0 0 0 0 -4.2160 3.1789 -2.0387 C 0 0 0 0 0 0 -4.4624 4.5947 -2.3485 C 0 0 0 0 0 0 -4.2730 5.6120 -1.3867 C 0 0 0 0 0 0 -4.5134 6.9599 -1.7177 C 0 0 0 0 0 0 -4.9489 7.3247 -3.0108 C 0 0 0 0 0 0 -5.1379 6.3017 -3.9662 C 0 0 0 0 0 0 -4.8975 4.9522 -3.6413 C 0 0 0 0 0 0 -5.2010 8.7371 -3.3542 C 0 0 0 0 0 0 -6.3302 9.1059 -4.1202 C 0 0 0 0 0 0 -6.5737 10.4538 -4.4492 C 0 0 0 0 0 0 -5.6862 11.4556 -4.0153 C 0 0 0 0 0 0 -4.5574 11.1048 -3.2522 C 0 0 0 0 0 0 -4.3195 9.7554 -2.9252 C 0 0 0 0 0 0 2.3465 5.0160 0.8056 H 0 0 0 0 0 0 2.8917 3.7132 1.8698 H 0 0 0 0 0 0 3.2820 3.6751 0.1455 H 0 0 0 0 0 0 2.2307 1.4447 -0.2251 H 0 0 0 0 0 0 0.1388 0.1923 -0.6457 H 0 0 0 0 0 0 -2.1466 3.4705 1.0020 H 0 0 0 0 0 0 -0.0578 4.7205 1.4112 H 0 0 0 0 0 0 -4.3575 2.4501 -2.8389 H 0 0 0 0 0 0 -3.9455 5.3668 -0.3866 H 0 0 0 0 0 0 -4.3719 7.7198 -0.9631 H 0 0 0 0 0 0 -5.4637 6.5524 -4.9652 H 0 0 0 0 0 0 -5.0516 4.1928 -4.3946 H 0 0 0 0 0 0 -7.0264 8.3498 -4.4526 H 0 0 0 0 0 0 -7.4436 10.7182 -5.0328 H 0 0 0 0 0 0 -5.8712 12.4901 -4.2666 H 0 0 0 0 0 0 -3.8720 11.8702 -2.9184 H 0 0 0 0 0 0 -3.4438 9.5014 -2.3461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01835312 > 59.6295 > 0.000159493 > 1 > ZINC01835312-1087 $$$$ ZINC01860385 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -14.1439 6.4038 1.0480 C 0 0 0 0 0 0 -13.0356 5.5172 1.0908 O 0 0 0 0 0 0 -11.8019 5.9991 0.7109 C 0 0 0 0 0 0 -11.5625 7.3264 0.2801 C 0 0 0 0 0 0 -10.2649 7.7268 -0.0889 C 0 0 0 0 0 0 -9.1960 6.8130 -0.0327 C 0 0 0 0 0 0 -9.4143 5.4837 0.3955 C 0 0 0 0 0 0 -10.7213 5.0960 0.7618 C 0 0 0 0 0 0 -8.3348 4.4825 0.4734 C 0 0 0 0 0 0 -7.0416 4.6688 0.1373 C 0 0 0 0 0 0 -6.0795 3.5752 0.2640 C 0 0 0 0 0 0 -6.4323 2.4113 0.4566 O 0 0 0 0 0 0 -4.7703 3.9417 0.1538 N 0 0 0 0 0 0 -4.2819 5.3323 0.1312 C 0 0 0 0 0 0 -2.7457 5.2662 0.3073 C 0 0 2 0 0 0 -2.2463 5.8157 -0.4919 H 0 0 0 0 0 0 -2.4631 3.7933 0.1527 C 0 0 0 0 0 0 -3.6499 3.0648 0.1116 C 0 0 0 0 0 0 -3.6179 1.6577 0.0006 C 0 0 0 0 0 0 -2.3732 0.9968 -0.0740 C 0 0 0 0 0 0 -1.1604 1.7430 -0.0559 C 0 0 0 0 0 0 -1.2032 3.1626 0.0446 C 0 0 0 0 0 0 -0.0023 3.9081 0.0240 C 0 0 0 0 0 0 1.2398 3.2544 -0.0689 C 0 0 0 0 0 0 1.2909 1.8516 -0.1453 C 0 0 0 0 0 0 0.0994 1.1018 -0.1414 C 0 0 0 0 0 0 -2.3754 -0.3434 -0.1798 N 0 0 0 0 0 0 -2.3005 5.8013 1.6822 C 0 0 0 0 0 0 -2.5864 7.5581 1.7921 Cl 0 0 0 0 0 0 -14.3259 6.7658 0.0353 H 0 0 0 0 0 0 -15.0395 5.8756 1.3747 H 0 0 0 0 0 0 -14.0004 7.2538 1.7165 H 0 0 0 0 0 0 -12.3558 8.0556 0.2237 H 0 0 0 0 0 0 -10.0888 8.7409 -0.4167 H 0 0 0 0 0 0 -8.2154 7.1561 -0.3223 H 0 0 0 0 0 0 -10.9098 4.0843 1.0905 H 0 0 0 0 0 0 -8.6359 3.5099 0.8417 H 0 0 0 0 0 0 -6.7341 5.6286 -0.2382 H 0 0 0 0 0 0 -4.5186 5.7725 -0.8385 H 0 0 0 0 0 0 -4.7516 5.9430 0.9040 H 0 0 0 0 0 0 -4.5275 1.0784 -0.0380 H 0 0 0 0 0 0 -0.0149 4.9860 0.0680 H 0 0 0 0 0 0 2.1544 3.8295 -0.0827 H 0 0 0 0 0 0 2.2445 1.3482 -0.2132 H 0 0 0 0 0 0 0.1681 0.0273 -0.2045 H 0 0 0 0 0 0 -1.5353 -0.8309 -0.4492 H 0 0 0 0 0 0 -3.2418 -0.8360 -0.3415 H 0 0 0 0 0 0 -2.8453 5.3171 2.4938 H 0 0 0 0 0 0 -1.2395 5.6356 1.8639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01860385 > 15_S_28_14_17_16 > 47.6268 > 4.68982e-05 > 1 > 15_S_28_14_17_16 > 15_S_28_14_17_16 > ZINC01860385-1088 $$$$ ZINC01899143 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 6.4167 -5.2153 5.1715 C 0 0 0 0 0 0 6.5436 -6.3565 4.3537 C 0 0 0 0 0 0 5.8668 -6.4225 3.1192 C 0 0 0 0 0 0 5.0631 -5.3469 2.6948 C 0 0 0 0 0 0 4.9410 -4.2062 3.5211 C 0 0 0 0 0 0 5.6147 -4.1339 4.7565 C 0 0 0 0 0 0 4.1897 -3.1964 3.0504 N 0 0 0 0 0 0 4.1800 -2.3867 3.6443 H 0 0 0 0 0 0 3.6928 -3.0676 1.7574 C 0 0 0 0 0 0 3.3766 -1.8919 1.3066 N 0 0 0 0 0 0 3.0331 -1.5683 -0.2910 S 0 0 0 0 0 0 1.6976 -2.0911 -0.6245 O 0 0 0 0 0 0 4.1865 -1.8936 -1.1420 O 0 0 0 0 0 0 2.8990 0.2062 -0.2995 C 0 0 0 0 0 0 3.8460 1.0956 -0.7349 C 0 0 0 0 0 0 3.4321 2.4556 -0.6008 C 0 0 0 0 0 0 2.1761 2.5785 -0.0621 C 0 0 0 0 0 0 1.4742 1.0187 0.2922 S 0 0 0 0 0 0 3.6618 -4.4085 1.0683 C 0 0 0 0 0 0 4.3590 -5.4309 1.4803 N 0 0 0 0 0 0 2.7559 -4.5020 0.0237 N 0 0 0 0 0 0 2.6916 -5.5861 -0.9441 C 0 0 0 0 0 0 3.8851 -5.5378 -1.9213 C 0 0 0 0 0 0 3.7990 -6.6589 -2.9686 C 0 0 0 0 0 0 2.4674 -6.6071 -3.7336 C 0 0 0 0 0 0 1.2743 -6.6498 -2.7663 C 0 0 0 0 0 0 1.3645 -5.5252 -1.7230 C 0 0 0 0 0 0 6.9378 -5.1700 6.1167 H 0 0 0 0 0 0 7.1582 -7.1856 4.6730 H 0 0 0 0 0 0 5.9590 -7.3014 2.4979 H 0 0 0 0 0 0 5.5302 -3.2620 5.3878 H 0 0 0 0 0 0 4.8054 0.8074 -1.1403 H 0 0 0 0 0 0 4.0618 3.2816 -0.9007 H 0 0 0 0 0 0 1.6191 3.4814 0.1469 H 0 0 0 0 0 0 2.1348 -3.7242 -0.1927 H 0 0 0 0 0 0 2.7263 -6.5299 -0.3962 H 0 0 0 0 0 0 3.9161 -4.5697 -2.4241 H 0 0 0 0 0 0 4.8253 -5.6283 -1.3754 H 0 0 0 0 0 0 3.9012 -7.6258 -2.4741 H 0 0 0 0 0 0 4.6335 -6.5795 -3.6660 H 0 0 0 0 0 0 2.4086 -7.4389 -4.4366 H 0 0 0 0 0 0 2.4235 -5.6948 -4.3305 H 0 0 0 0 0 0 1.2472 -7.6159 -2.2602 H 0 0 0 0 0 0 0.3404 -6.5667 -3.3232 H 0 0 0 0 0 0 0.5224 -5.6020 -1.0338 H 0 0 0 0 0 0 1.2683 -4.5606 -2.2245 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01899143 > 7.91648 > 8.4318e-05 > 1 > ZINC01899143-1089 $$$$ ZINC01910871 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.7142 -1.9379 0.8299 C 0 0 0 0 0 0 5.9483 -0.6476 0.6210 C 0 0 0 0 0 0 6.6201 0.5904 0.6795 C 0 0 0 0 0 0 5.9076 1.7889 0.4818 C 0 0 0 0 0 0 4.5199 1.7519 0.2230 C 0 0 0 0 0 0 3.8441 0.5153 0.1626 C 0 0 0 0 0 0 4.5625 -0.6805 0.3609 C 0 0 0 0 0 0 2.4938 0.4394 -0.0863 O 0 0 0 0 0 0 1.7458 1.5809 -0.2818 C 0 0 0 0 0 0 2.3091 2.8177 -0.2646 C 0 0 0 0 0 0 3.7445 2.9897 0.0143 C 0 0 0 0 0 0 4.2489 4.1141 0.0874 O 0 0 0 0 0 0 1.6028 3.9879 -0.4206 O 0 0 0 0 0 0 0.6525 4.2780 0.6089 C 0 0 0 0 0 0 1.0103 5.5977 1.3012 C 0 0 0 0 0 0 0.1941 6.1077 2.0656 O 0 0 0 0 0 0 2.2299 6.1011 1.0380 N 0 0 0 0 0 0 2.8505 7.2847 1.5199 C 0 0 0 0 0 0 4.2463 7.3961 1.3407 C 0 0 0 0 0 0 4.9346 8.5441 1.7788 C 0 0 0 0 0 0 4.2316 9.5951 2.3943 C 0 0 0 0 0 0 2.8393 9.4994 2.5681 C 0 0 0 0 0 0 2.1478 8.3525 2.1310 C 0 0 0 0 0 0 4.8936 10.6980 2.8145 F 0 0 0 0 0 0 0.3709 1.3298 -0.6050 C 0 0 0 0 0 0 -0.3188 0.1985 -0.2735 C 0 0 0 0 0 0 -1.6317 0.3991 -0.7869 C 0 0 0 0 0 0 -1.6272 1.6306 -1.3852 C 0 0 0 0 0 0 -0.4022 2.2190 -1.2829 O 0 0 0 0 0 0 7.1036 -2.3026 -0.1209 H 0 0 0 0 0 0 7.5535 -1.7871 1.5096 H 0 0 0 0 0 0 6.0720 -2.7089 1.2567 H 0 0 0 0 0 0 7.6826 0.6269 0.8751 H 0 0 0 0 0 0 6.4278 2.7357 0.5284 H 0 0 0 0 0 0 4.0414 -1.6257 0.3111 H 0 0 0 0 0 0 -0.3368 4.3806 0.1625 H 0 0 0 0 0 0 0.5853 3.4961 1.3677 H 0 0 0 0 0 0 2.8037 5.5141 0.4423 H 0 0 0 0 0 0 4.8037 6.5991 0.8694 H 0 0 0 0 0 0 6.0029 8.6222 1.6437 H 0 0 0 0 0 0 2.3013 10.3102 3.0359 H 0 0 0 0 0 0 1.0780 8.3210 2.2705 H 0 0 0 0 0 0 0.0683 -0.6551 0.2642 H 0 0 0 0 0 0 -2.4756 -0.2733 -0.7276 H 0 0 0 0 0 0 -2.3735 2.2134 -1.9066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC01910871 > 17.0299 > 8.46502e-05 > 1 > ZINC01910871-1090 $$$$ ZINC01910873 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.4939 -2.1495 1.1747 C 0 0 0 0 0 0 5.8036 -0.8231 0.9315 C 0 0 0 0 0 0 6.5016 0.3847 1.1350 C 0 0 0 0 0 0 5.8598 1.6169 0.9051 C 0 0 0 0 0 0 4.5171 1.6443 0.4689 C 0 0 0 0 0 0 3.8155 0.4383 0.2630 C 0 0 0 0 0 0 4.4630 -0.7917 0.4944 C 0 0 0 0 0 0 2.5073 0.4248 -0.1605 O 0 0 0 0 0 0 1.8298 1.6016 -0.3989 C 0 0 0 0 0 0 2.4259 2.8141 -0.2516 C 0 0 0 0 0 0 3.8166 2.9197 0.2214 C 0 0 0 0 0 0 4.3446 4.0172 0.4146 O 0 0 0 0 0 0 1.7804 4.0131 -0.4446 O 0 0 0 0 0 0 0.7345 4.3018 0.4876 C 0 0 0 0 0 0 1.0362 5.6071 1.2313 C 0 0 0 0 0 0 0.1700 6.0945 1.9549 O 0 0 0 0 0 0 2.2539 6.1395 1.0396 N 0 0 0 0 0 0 2.8107 7.3386 1.5549 C 0 0 0 0 0 0 2.3285 8.0085 2.7058 C 0 0 0 0 0 0 2.9592 9.1851 3.1566 C 0 0 0 0 0 0 4.0763 9.6973 2.4691 C 0 0 0 0 0 0 4.5643 9.0289 1.3299 C 0 0 0 0 0 0 3.9352 7.8539 0.8775 C 0 0 0 0 0 0 4.4090 7.2198 -0.2220 F 0 0 0 0 0 0 0.5005 1.4181 -0.9064 C 0 0 0 0 0 0 -0.2606 0.2986 -0.7247 C 0 0 0 0 0 0 -1.4899 0.5721 -1.3891 C 0 0 0 0 0 0 -1.3707 1.8299 -1.9167 C 0 0 0 0 0 0 -0.1517 2.3669 -1.6292 O 0 0 0 0 0 0 6.9902 -2.4876 0.2647 H 0 0 0 0 0 0 7.2433 -2.0601 1.9618 H 0 0 0 0 0 0 5.7774 -2.9129 1.4794 H 0 0 0 0 0 0 7.5304 0.3726 1.4666 H 0 0 0 0 0 0 6.3990 2.5410 1.0626 H 0 0 0 0 0 0 3.9225 -1.7131 0.3327 H 0 0 0 0 0 0 -0.2040 4.4237 -0.0535 H 0 0 0 0 0 0 0.5829 3.5102 1.2240 H 0 0 0 0 0 0 2.8481 5.6415 0.3850 H 0 0 0 0 0 0 1.4824 7.6339 3.2619 H 0 0 0 0 0 0 2.5843 9.6922 4.0342 H 0 0 0 0 0 0 4.5596 10.5993 2.8159 H 0 0 0 0 0 0 5.4217 9.4131 0.7980 H 0 0 0 0 0 0 0.0282 -0.5935 -0.1878 H 0 0 0 0 0 0 -2.3545 -0.0706 -1.4727 H 0 0 0 0 0 0 -2.0254 2.4645 -2.4973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC01910873 > 17.4123 > 5.78084e-05 > 1 > ZINC01910873-1091 $$$$ ZINC01914642 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.3804 -3.6653 5.9359 C 0 0 0 0 0 0 1.4221 -2.7075 4.8887 O 0 0 0 0 0 0 1.5667 -1.3780 5.2337 C 0 0 0 0 0 0 1.8819 -0.9303 6.5408 C 0 0 0 0 0 0 2.0183 0.4449 6.8105 C 0 0 0 0 0 0 1.8479 1.3865 5.7796 C 0 0 0 0 0 0 1.5356 0.9540 4.4780 C 0 0 0 0 0 0 1.3839 -0.4257 4.2067 C 0 0 0 0 0 0 1.0745 -0.9384 2.9230 N 0 0 0 0 0 0 0.3226 -0.3788 1.9608 C 0 0 0 0 0 0 -0.1059 0.7734 2.0066 O 0 0 0 0 0 0 -0.0113 -1.2673 0.7434 C 0 0 1 0 0 0 0.7421 -2.0560 0.7212 H 0 0 0 0 0 0 -1.3917 -1.9860 0.8864 C 0 0 2 0 0 0 -1.3860 -2.7911 0.1508 H 0 0 0 0 0 0 -2.4502 -1.0992 0.4304 N 0 0 0 0 0 0 -2.3341 -0.2104 -0.5518 C 0 0 0 0 0 0 -3.4728 0.3642 -0.8970 N 0 0 0 0 0 0 -4.3155 -0.2705 -0.0232 C 0 0 0 0 0 0 -3.7607 -1.2000 0.7578 N 0 0 0 0 0 0 -1.0894 -0.0260 -1.1393 N 0 0 0 0 0 0 0.0992 -0.5275 -0.6064 C 0 0 0 0 0 0 1.2687 -0.3815 -1.2520 C 0 0 0 0 0 0 -1.6370 -2.6655 2.2422 C 0 0 0 0 0 0 -1.3425 -4.0392 2.3929 C 0 0 0 0 0 0 -1.5243 -4.6766 3.6358 C 0 0 0 0 0 0 -1.9928 -3.9425 4.7418 C 0 0 0 0 0 0 -2.2835 -2.5729 4.6041 C 0 0 0 0 0 0 -2.1167 -1.9401 3.3586 C 0 0 0 0 0 0 -2.8842 -1.5769 6.1084 Br 0 0 0 0 0 0 0.5933 -3.4351 6.6556 H 0 0 0 0 0 0 1.1640 -4.6473 5.5157 H 0 0 0 0 0 0 2.3379 -3.7318 6.4537 H 0 0 0 0 0 0 2.0263 -1.6220 7.3558 H 0 0 0 0 0 0 2.2561 0.7782 7.8103 H 0 0 0 0 0 0 1.9548 2.4419 5.9843 H 0 0 0 0 0 0 1.4145 1.6919 3.6985 H 0 0 0 0 0 0 1.2647 -1.9242 2.8280 H 0 0 0 0 0 0 -5.3766 -0.0694 0.0094 H 0 0 0 0 0 0 -1.0701 0.5968 -1.9326 H 0 0 0 0 0 0 2.1894 -0.7695 -0.8394 H 0 0 0 0 0 0 1.3349 0.1354 -2.1987 H 0 0 0 0 0 0 -0.9750 -4.6140 1.5547 H 0 0 0 0 0 0 -1.3009 -5.7281 3.7427 H 0 0 0 0 0 0 -2.1272 -4.4243 5.6987 H 0 0 0 0 0 0 -2.3416 -0.8864 3.2681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 46 1 0 0 0 M END > ZINC01914642 > 12_S_10_22_14_13 > 14_S_16_24_12_15 > 23.5369 > 7.3123e-05 > 1 > 12_S_10_22_14_13 > 14_S_16_24_12_15 > 12_S_10_22_14_13 > 14_S_16_24_12_15 > ZINC01914642-1092 $$$$ ZINC01914648 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.9261 2.8029 2.1518 C 0 0 0 0 0 0 2.9427 2.3500 1.2329 O 0 0 0 0 0 0 3.3097 1.3992 0.2996 C 0 0 0 0 0 0 4.6240 0.8842 0.1716 C 0 0 0 0 0 0 4.9192 -0.0828 -0.8076 C 0 0 0 0 0 0 3.9083 -0.5441 -1.6690 C 0 0 0 0 0 0 2.5999 -0.0406 -1.5524 C 0 0 0 0 0 0 2.2965 0.9292 -0.5668 C 0 0 0 0 0 0 1.0117 1.4988 -0.3720 N 0 0 0 0 0 0 -0.1745 1.2158 -0.9352 C 0 0 0 0 0 0 -0.3500 0.3554 -1.7953 O 0 0 0 0 0 0 -1.3830 2.0348 -0.4390 C 0 0 1 0 0 0 -1.8571 2.3616 -1.3666 H 0 0 0 0 0 0 -2.4061 1.0976 0.2817 C 0 0 1 0 0 0 -2.1914 0.0554 0.0366 H 0 0 0 0 0 0 -2.2682 1.2066 1.7219 N 0 0 0 0 0 0 -1.7322 2.2049 2.4139 C 0 0 0 0 0 0 -1.8016 2.0526 3.7237 N 0 0 0 0 0 0 -2.4399 0.8410 3.7729 C 0 0 0 0 0 0 -2.7446 0.2906 2.5960 N 0 0 0 0 0 0 -1.1791 3.2753 1.7305 N 0 0 0 0 0 0 -1.0419 3.3236 0.3462 C 0 0 0 0 0 0 -0.6572 4.4538 -0.2707 C 0 0 0 0 0 0 -3.8469 1.3650 -0.1524 C 0 0 0 0 0 0 -4.4651 2.6074 0.1172 C 0 0 0 0 0 0 -5.7923 2.8448 -0.2900 C 0 0 0 0 0 0 -6.5098 1.8423 -0.9704 C 0 0 0 0 0 0 -5.8999 0.6039 -1.2443 C 0 0 0 0 0 0 -4.5731 0.3666 -0.8381 C 0 0 0 0 0 0 -6.8695 -0.7487 -2.1653 Br 0 0 0 0 0 0 4.7507 3.3008 1.6399 H 0 0 0 0 0 0 3.4766 3.5263 2.8320 H 0 0 0 0 0 0 4.3165 1.9824 2.7554 H 0 0 0 0 0 0 5.4267 1.2148 0.8120 H 0 0 0 0 0 0 5.9235 -0.4707 -0.8989 H 0 0 0 0 0 0 4.1334 -1.2851 -2.4225 H 0 0 0 0 0 0 1.8504 -0.4139 -2.2329 H 0 0 0 0 0 0 0.9961 2.2231 0.3330 H 0 0 0 0 0 0 -2.6892 0.3524 4.7039 H 0 0 0 0 0 0 -0.8914 4.0538 2.3057 H 0 0 0 0 0 0 -0.5614 4.4969 -1.3474 H 0 0 0 0 0 0 -0.4317 5.3577 0.2774 H 0 0 0 0 0 0 -3.9240 3.3843 0.6385 H 0 0 0 0 0 0 -6.2609 3.7953 -0.0801 H 0 0 0 0 0 0 -7.5280 2.0194 -1.2841 H 0 0 0 0 0 0 -4.1190 -0.5891 -1.0568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 46 1 0 0 0 M END > ZINC01914648 > 12_S_10_22_14_13 > 14_R_16_24_12_15 > 17.3296 > 8.49342e-05 > 1 > 12_S_10_22_14_13 > 14_R_16_24_12_15 > 12_S_10_22_14_13 > 14_R_16_24_12_15 > ZINC01914648-1093 $$$$ ZINC01923995 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 8.0155 0.3138 0.7458 C 0 0 0 0 0 0 6.5205 0.3118 0.4815 C 0 0 0 0 0 0 5.8431 1.5403 0.3331 C 0 0 0 0 0 0 4.4539 1.5639 0.0866 C 0 0 0 0 0 0 3.7331 0.3571 -0.0117 C 0 0 0 0 0 0 4.4094 -0.8689 0.1359 C 0 0 0 0 0 0 5.7985 -0.9013 0.3819 C 0 0 0 0 0 0 6.4964 -2.2410 0.5358 C 0 0 0 0 0 0 2.3787 0.3390 -0.2488 O 0 0 0 0 0 0 1.6710 1.5132 -0.3939 C 0 0 0 0 0 0 2.2797 2.7271 -0.3377 C 0 0 0 0 0 0 3.7230 2.8361 -0.0688 C 0 0 0 0 0 0 4.2688 3.9382 0.0394 O 0 0 0 0 0 0 1.6153 3.9272 -0.4426 O 0 0 0 0 0 0 0.6885 4.2139 0.6089 C 0 0 0 0 0 0 1.1020 5.4942 1.3428 C 0 0 0 0 0 0 0.3117 6.0086 2.1312 O 0 0 0 0 0 0 2.3380 5.9594 1.0864 N 0 0 0 0 0 0 3.0075 7.1010 1.6032 C 0 0 0 0 0 0 4.4052 7.1651 1.4150 C 0 0 0 0 0 0 5.1406 8.2699 1.8862 C 0 0 0 0 0 0 4.4835 9.3249 2.5441 C 0 0 0 0 0 0 3.0900 9.2765 2.7274 C 0 0 0 0 0 0 2.3514 8.1729 2.2573 C 0 0 0 0 0 0 5.1907 10.3863 2.9962 F 0 0 0 0 0 0 0.2845 1.3244 -0.7101 C 0 0 0 0 0 0 -0.4423 0.2067 -0.4138 C 0 0 0 0 0 0 -1.7524 0.4739 -0.9035 C 0 0 0 0 0 0 -1.7094 1.7266 -1.4544 C 0 0 0 0 0 0 -0.4628 2.2663 -1.3444 O 0 0 0 0 0 0 8.2364 -0.1744 1.6951 H 0 0 0 0 0 0 8.5447 -0.2138 -0.0480 H 0 0 0 0 0 0 8.4111 1.3287 0.7929 H 0 0 0 0 0 0 6.3875 2.4717 0.4079 H 0 0 0 0 0 0 3.8492 -1.7893 0.0579 H 0 0 0 0 0 0 6.9608 -2.3191 1.5189 H 0 0 0 0 0 0 5.7965 -3.0704 0.4306 H 0 0 0 0 0 0 7.2694 -2.3585 -0.2239 H 0 0 0 0 0 0 -0.3018 4.3676 0.1795 H 0 0 0 0 0 0 0.6021 3.4081 1.3403 H 0 0 0 0 0 0 2.8844 5.3719 0.4657 H 0 0 0 0 0 0 4.9276 6.3643 0.9113 H 0 0 0 0 0 0 6.2100 8.3118 1.7440 H 0 0 0 0 0 0 2.5873 10.0904 3.2279 H 0 0 0 0 0 0 1.2823 8.1773 2.4054 H 0 0 0 0 0 0 -0.0807 -0.6803 0.0863 H 0 0 0 0 0 0 -2.6194 -0.1695 -0.8599 H 0 0 0 0 0 0 -2.4394 2.3555 -1.9443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 M END > ZINC01923995 > 13.7178 > 5.15272e-05 > 1 > ZINC01923995-1094 $$$$ ZINC01924270 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.9792 2.1278 -6.9963 C 0 0 0 0 0 0 -2.2621 2.2553 -5.6683 C 0 0 0 0 0 0 -1.2150 3.1836 -5.5160 C 0 0 0 0 0 0 -0.5467 3.3009 -4.2833 C 0 0 0 0 0 0 -0.9217 2.4939 -3.1824 C 0 0 0 0 0 0 -1.9682 1.5517 -3.3421 C 0 0 0 0 0 0 -2.6327 1.4397 -4.5817 C 0 0 0 0 0 0 -2.3967 0.6560 -2.1914 C 0 0 0 0 0 0 -0.2694 2.5548 -1.9204 N 0 0 0 0 0 0 0.5003 3.5165 -1.3825 C 0 0 0 0 0 0 0.8000 4.5691 -1.9400 O 0 0 0 0 0 0 1.0231 3.2467 0.0279 C 0 0 0 0 0 0 0.0446 2.0250 0.9723 S 0 0 0 0 0 0 0.8982 2.1112 2.5187 C 0 0 0 0 0 0 2.1192 2.6485 2.6416 N 0 0 0 0 0 0 2.5095 2.5380 3.9837 N 0 0 0 0 0 0 1.5019 1.9319 4.6165 C 0 0 0 0 0 0 0.5276 1.6746 3.7366 N 0 0 0 0 0 0 -0.6768 1.0402 4.1026 C 0 0 0 0 0 0 -1.7994 0.7122 3.2858 C 0 0 0 0 0 0 -2.9538 0.0712 3.7739 C 0 0 0 0 0 0 -3.0510 -0.2807 5.1240 C 0 0 0 0 0 0 -1.9813 0.0193 5.9744 C 0 0 0 0 0 0 -0.8294 0.6624 5.4755 C 0 0 0 0 0 0 0.2118 0.9396 6.3917 C 0 0 0 0 0 0 1.3980 1.5817 5.9812 C 0 0 0 0 0 0 -2.9616 3.0723 -7.5409 H 0 0 0 0 0 0 -2.4982 1.3673 -7.6116 H 0 0 0 0 0 0 -4.0218 1.8444 -6.8499 H 0 0 0 0 0 0 -0.9143 3.8101 -6.3431 H 0 0 0 0 0 0 0.2592 4.0153 -4.2100 H 0 0 0 0 0 0 -3.4326 0.7237 -4.7031 H 0 0 0 0 0 0 -2.6954 1.2563 -1.3314 H 0 0 0 0 0 0 -3.2440 0.0289 -2.4696 H 0 0 0 0 0 0 -1.5785 -0.0004 -1.8941 H 0 0 0 0 0 0 -0.4661 1.7945 -1.2882 H 0 0 0 0 0 0 2.0555 2.9051 -0.0528 H 0 0 0 0 0 0 1.0404 4.1900 0.5755 H 0 0 0 0 0 0 -1.8319 0.9410 2.2386 H 0 0 0 0 0 0 -3.7712 -0.1492 3.1021 H 0 0 0 0 0 0 -3.9355 -0.7725 5.5035 H 0 0 0 0 0 0 -2.0503 -0.2473 7.0195 H 0 0 0 0 0 0 0.1077 0.6602 7.4300 H 0 0 0 0 0 0 2.2049 1.8042 6.6638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01924270 > 24.8538 > 0.000128794 > 1 > ZINC01924270-1095 $$$$ ZINC01924271 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 7.9398 8.8844 3.1149 C 0 0 0 0 0 0 7.9897 8.5277 1.6434 C 0 0 0 0 0 0 9.2147 8.5674 0.9492 C 0 0 0 0 0 0 9.2611 8.2377 -0.4197 C 0 0 0 0 0 0 8.0802 7.8681 -1.0955 C 0 0 0 0 0 0 6.8419 7.8349 -0.4096 C 0 0 0 0 0 0 6.8105 8.1622 0.9630 C 0 0 0 0 0 0 5.6079 7.4651 -1.0115 N 0 0 0 0 0 0 5.2837 7.2927 -2.3053 C 0 0 0 0 0 0 6.0552 7.4480 -3.2482 O 0 0 0 0 0 0 3.8358 6.8960 -2.5955 C 0 0 0 0 0 0 2.8847 6.3439 -1.1346 S 0 0 0 0 0 0 1.3665 5.9040 -1.9293 C 0 0 0 0 0 0 1.0775 6.2624 -3.1874 N 0 0 0 0 0 0 -0.1980 5.7706 -3.4980 N 0 0 0 0 0 0 -0.6283 5.1344 -2.4057 C 0 0 0 0 0 0 0.3130 5.2112 -1.4581 N 0 0 0 0 0 0 0.1551 4.6297 -0.1838 C 0 0 0 0 0 0 1.0650 4.6215 0.9148 C 0 0 0 0 0 0 0.7878 4.0013 2.1479 C 0 0 0 0 0 0 -0.4305 3.3456 2.3527 C 0 0 0 0 0 0 -1.3617 3.3185 1.3090 C 0 0 0 0 0 0 -1.0739 3.9424 0.0772 C 0 0 0 0 0 0 -2.0591 3.8731 -0.9353 C 0 0 0 0 0 0 -1.8557 4.4663 -2.1980 C 0 0 0 0 0 0 10.5790 8.2723 -1.1659 C 0 0 0 0 0 0 7.7445 9.9501 3.2364 H 0 0 0 0 0 0 7.1521 8.3292 3.6247 H 0 0 0 0 0 0 8.8856 8.6507 3.6047 H 0 0 0 0 0 0 10.1205 8.8496 1.4667 H 0 0 0 0 0 0 8.1497 7.6086 -2.1407 H 0 0 0 0 0 0 5.8755 8.1391 1.5034 H 0 0 0 0 0 0 4.8331 7.3209 -0.3817 H 0 0 0 0 0 0 3.8438 6.0975 -3.3386 H 0 0 0 0 0 0 3.3366 7.7514 -3.0519 H 0 0 0 0 0 0 2.0279 5.0910 0.8646 H 0 0 0 0 0 0 1.5212 4.0307 2.9412 H 0 0 0 0 0 0 -0.6475 2.8677 3.2976 H 0 0 0 0 0 0 -2.3044 2.8119 1.4592 H 0 0 0 0 0 0 -2.9898 3.3568 -0.7503 H 0 0 0 0 0 0 -2.5934 4.4245 -2.9856 H 0 0 0 0 0 0 10.4275 8.5660 -2.2052 H 0 0 0 0 0 0 11.2676 8.9859 -0.7128 H 0 0 0 0 0 0 11.0447 7.2868 -1.1521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01924271 > 30.1751 > 0.000125685 > 1 > ZINC01924271-1096 $$$$ ZINC01924311 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 4.8871 5.2371 3.9928 C 0 0 0 0 0 0 4.0275 6.0322 2.9960 C 0 0 1 0 0 0 3.8683 7.0237 3.4222 H 0 0 0 0 0 0 4.7430 6.1991 1.6434 C 0 0 0 0 0 0 5.4111 5.2717 1.1910 O 0 0 0 0 0 0 4.5552 7.3737 1.0151 N 0 0 0 0 0 0 5.0064 7.7922 -0.2638 C 0 0 0 0 0 0 4.3043 8.8520 -0.8771 C 0 0 0 0 0 0 4.6944 9.3280 -2.1437 C 0 0 0 0 0 0 5.7959 8.7540 -2.8035 C 0 0 0 0 0 0 6.5108 7.7072 -2.1942 C 0 0 0 0 0 0 6.1232 7.2282 -0.9274 C 0 0 0 0 0 0 6.1691 9.2117 -4.0210 F 0 0 0 0 0 0 2.3923 5.2453 2.8150 S 0 0 0 0 0 0 1.6718 6.3882 1.6808 C 0 0 0 0 0 0 1.6587 7.7071 1.9229 N 0 0 0 0 0 0 1.0982 8.3427 0.8059 N 0 0 0 0 0 0 0.7858 7.3728 -0.0602 C 0 0 0 0 0 0 1.1307 6.1932 0.4667 N 0 0 0 0 0 0 0.9543 4.9743 -0.2157 C 0 0 0 0 0 0 1.2784 3.6549 0.2171 C 0 0 0 0 0 0 1.0540 2.5063 -0.5651 C 0 0 0 0 0 0 0.4833 2.6163 -1.8375 C 0 0 0 0 0 0 0.1415 3.8872 -2.3130 C 0 0 0 0 0 0 0.3717 5.0320 -1.5220 C 0 0 0 0 0 0 0.0043 6.2866 -2.0628 C 0 0 0 0 0 0 0.2039 7.4829 -1.3429 C 0 0 0 0 0 0 4.4227 5.2135 4.9785 H 0 0 0 0 0 0 5.0220 4.2056 3.6642 H 0 0 0 0 0 0 5.8775 5.6803 4.1030 H 0 0 0 0 0 0 3.8918 7.9932 1.4639 H 0 0 0 0 0 0 3.4552 9.3055 -0.3851 H 0 0 0 0 0 0 4.1514 10.1349 -2.6125 H 0 0 0 0 0 0 7.3598 7.2727 -2.7005 H 0 0 0 0 0 0 6.7004 6.4310 -0.4833 H 0 0 0 0 0 0 1.7175 3.4588 1.1766 H 0 0 0 0 0 0 1.3256 1.5337 -0.1798 H 0 0 0 0 0 0 0.3106 1.7368 -2.4413 H 0 0 0 0 0 0 -0.2994 3.9793 -3.2953 H 0 0 0 0 0 0 -0.4355 6.3420 -3.0479 H 0 0 0 0 0 0 -0.0636 8.4506 -1.7406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 27 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC01924311 > 2_S_14_4_1_3 > 22.3515 > 0.000153754 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC01924311-1097 $$$$ ZINC01924312 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.9607 6.3236 -1.9703 C 0 0 0 0 0 0 3.3144 7.1272 -0.7047 C 0 0 2 0 0 0 2.6878 8.0199 -0.6853 H 0 0 0 0 0 0 4.7580 7.6562 -0.7362 C 0 0 0 0 0 0 5.2817 7.9289 -1.8144 O 0 0 0 0 0 0 5.3568 7.8083 0.4583 N 0 0 0 0 0 0 6.6577 8.2799 0.7843 C 0 0 0 0 0 0 6.9165 8.5519 2.1455 C 0 0 0 0 0 0 8.1829 9.0123 2.5555 C 0 0 0 0 0 0 9.2052 9.1999 1.6083 C 0 0 0 0 0 0 8.9613 8.9247 0.2511 C 0 0 0 0 0 0 7.6958 8.4643 -0.1625 C 0 0 0 0 0 0 10.4218 9.6409 2.0035 F 0 0 0 0 0 0 2.9435 6.1469 0.7913 S 0 0 0 0 0 0 1.2173 6.4834 0.8724 C 0 0 0 0 0 0 0.7545 7.6969 1.1929 N 0 0 0 0 0 0 -0.6477 7.6406 1.1645 N 0 0 0 0 0 0 -0.9666 6.3872 0.8276 C 0 0 0 0 0 0 0.1585 5.6864 0.6507 N 0 0 0 0 0 0 0.1596 4.3284 0.2784 C 0 0 0 0 0 0 1.2728 3.4664 0.0516 C 0 0 0 0 0 0 1.1429 2.1157 -0.3231 C 0 0 0 0 0 0 -0.1238 1.5467 -0.4921 C 0 0 0 0 0 0 -1.2531 2.3456 -0.2816 C 0 0 0 0 0 0 -1.1123 3.6982 0.0927 C 0 0 0 0 0 0 -2.2942 4.4507 0.2878 C 0 0 0 0 0 0 -2.2456 5.8107 0.6589 C 0 0 0 0 0 0 3.5734 5.4251 -2.0507 H 0 0 0 0 0 0 1.9148 6.0182 -1.9693 H 0 0 0 0 0 0 3.1218 6.9140 -2.8735 H 0 0 0 0 0 0 4.7671 7.5524 1.2370 H 0 0 0 0 0 0 6.1450 8.4153 2.8893 H 0 0 0 0 0 0 8.3751 9.2231 3.5969 H 0 0 0 0 0 0 9.7491 9.0660 -0.4736 H 0 0 0 0 0 0 7.5536 8.2557 -1.2117 H 0 0 0 0 0 0 2.2868 3.8018 0.1554 H 0 0 0 0 0 0 2.0270 1.5143 -0.4805 H 0 0 0 0 0 0 -0.2281 0.5099 -0.7793 H 0 0 0 0 0 0 -2.2348 1.9123 -0.4103 H 0 0 0 0 0 0 -3.2598 3.9861 0.1510 H 0 0 0 0 0 0 -3.1352 6.4041 0.8101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 27 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC01924312 > 2_R_14_4_1_3 > 28.6376 > 9.56948e-05 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC01924312-1098 $$$$ ZINC01924313 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 3.3964 6.7587 2.9247 C 0 0 0 0 0 0 3.4580 7.5275 1.5909 C 0 0 1 0 0 0 2.8680 8.4391 1.6868 H 0 0 0 0 0 0 4.8865 8.0221 1.3029 C 0 0 0 0 0 0 5.5465 8.5294 2.2073 O 0 0 0 0 0 0 5.3320 7.8604 0.0466 N 0 0 0 0 0 0 6.5873 8.1780 -0.5398 C 0 0 0 0 0 0 7.5426 9.0373 0.0569 C 0 0 0 0 0 0 8.7597 9.3111 -0.5971 C 0 0 0 0 0 0 9.0332 8.7371 -1.8526 C 0 0 0 0 0 0 8.0847 7.8903 -2.4561 C 0 0 0 0 0 0 6.8666 7.6135 -1.8059 C 0 0 0 0 0 0 5.7189 6.5731 -2.5764 Cl 0 0 0 0 0 0 2.7529 6.5214 0.2290 S 0 0 0 0 0 0 1.0287 6.5879 0.6213 C 0 0 0 0 0 0 0.4772 7.5997 1.3047 N 0 0 0 0 0 0 -0.8956 7.3442 1.4285 N 0 0 0 0 0 0 -1.1170 6.1859 0.8023 C 0 0 0 0 0 0 0.0406 5.7274 0.3131 N 0 0 0 0 0 0 0.1348 4.5171 -0.4036 C 0 0 0 0 0 0 1.2878 3.9042 -0.9783 C 0 0 0 0 0 0 1.2510 2.6827 -1.6771 C 0 0 0 0 0 0 0.0433 1.9970 -1.8415 C 0 0 0 0 0 0 -1.1214 2.5496 -1.2980 C 0 0 0 0 0 0 -1.0738 3.7742 -0.5997 C 0 0 0 0 0 0 -2.2889 4.2740 -0.0760 C 0 0 0 0 0 0 -2.3352 5.4899 0.6361 C 0 0 0 0 0 0 3.9799 5.8389 2.8783 H 0 0 0 0 0 0 3.7888 7.3577 3.7477 H 0 0 0 0 0 0 2.3722 6.4943 3.1860 H 0 0 0 0 0 0 4.6871 7.3664 -0.5564 H 0 0 0 0 0 0 7.3638 9.5047 1.0134 H 0 0 0 0 0 0 9.4826 9.9661 -0.1320 H 0 0 0 0 0 0 9.9673 8.9485 -2.3531 H 0 0 0 0 0 0 8.2893 7.4513 -3.4213 H 0 0 0 0 0 0 2.2645 4.3426 -0.9119 H 0 0 0 0 0 0 2.1621 2.2725 -2.0893 H 0 0 0 0 0 0 0.0106 1.0589 -2.3774 H 0 0 0 0 0 0 -2.0583 2.0251 -1.4207 H 0 0 0 0 0 0 -3.2067 3.7222 -0.2176 H 0 0 0 0 0 0 -3.2514 5.8900 1.0445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 27 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC01924313 > 2_S_14_4_1_3 > 27.9154 > 0.000141679 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC01924313-1099 $$$$ ZINC01924426 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 9.8937 -2.5630 -3.7164 C 0 0 0 0 0 0 9.5951 -1.6305 -2.5509 C 0 0 0 0 0 0 9.1172 -2.2133 -1.3554 C 0 0 0 0 0 0 8.8316 -1.3547 -0.2737 C 0 0 0 0 0 0 8.3521 -1.6630 0.9361 N 0 0 0 0 0 0 8.2342 -0.4524 1.6315 N 0 0 0 0 0 0 8.6373 0.5300 0.8131 C 0 0 0 0 0 0 9.0081 -0.0342 -0.3495 N 0 0 0 0 0 0 9.4777 0.6038 -1.5131 C 0 0 0 0 0 0 9.7809 -0.2197 -2.6499 C 0 0 0 0 0 0 10.2568 0.3276 -3.8665 C 0 0 0 0 0 0 10.4526 1.7050 -4.0101 C 0 0 0 0 0 0 10.1717 2.5399 -2.9266 C 0 0 0 0 0 0 9.7007 1.9973 -1.7186 C 0 0 0 0 0 0 8.5474 2.2230 1.3000 S 0 0 0 0 0 0 6.7712 2.2887 1.7078 C 0 0 1 0 0 0 6.5989 1.5932 2.5305 H 0 0 0 0 0 0 6.3964 3.6939 2.2078 C 0 0 0 0 0 0 5.8892 1.8576 0.5222 C 0 0 0 0 0 0 5.5625 2.6880 -0.3235 O 0 0 0 0 0 0 5.5547 0.5553 0.4776 N 0 0 0 0 0 0 4.8403 -0.1586 -0.5203 C 0 0 0 0 0 0 3.9575 0.4498 -1.4450 C 0 0 0 0 0 0 3.2803 -0.3333 -2.4000 C 0 0 0 0 0 0 3.4713 -1.7274 -2.4367 C 0 0 0 0 0 0 4.3381 -2.3399 -1.5123 C 0 0 0 0 0 0 5.0153 -1.5586 -0.5565 C 0 0 0 0 0 0 10.9422 -2.4916 -4.0075 H 0 0 0 0 0 0 9.6948 -3.6037 -3.4584 H 0 0 0 0 0 0 9.2716 -2.3136 -4.5766 H 0 0 0 0 0 0 8.9580 -3.2761 -1.2478 H 0 0 0 0 0 0 10.4804 -0.2962 -4.7179 H 0 0 0 0 0 0 10.8136 2.1162 -4.9420 H 0 0 0 0 0 0 10.3152 3.6073 -3.0167 H 0 0 0 0 0 0 9.5203 2.7264 -0.9530 H 0 0 0 0 0 0 6.9502 3.9484 3.1112 H 0 0 0 0 0 0 6.6183 4.4531 1.4565 H 0 0 0 0 0 0 5.3330 3.7605 2.4402 H 0 0 0 0 0 0 5.9826 -0.0190 1.1925 H 0 0 0 0 0 0 3.7799 1.5148 -1.4375 H 0 0 0 0 0 0 2.6113 0.1399 -3.1038 H 0 0 0 0 0 0 2.9500 -2.3257 -3.1700 H 0 0 0 0 0 0 4.4831 -3.4101 -1.5343 H 0 0 0 0 0 0 5.6769 -2.0462 0.1458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01924426 > 16_S_15_19_18_17 > 31.742 > 8.20455e-05 > 1 > 16_S_15_19_18_17 > 16_S_15_19_18_17 > ZINC01924426-1100 $$$$ ZINC01924427 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.8444 2.0276 0.0112 C 0 0 0 0 0 0 3.4655 2.6444 -0.1773 C 0 0 0 0 0 0 3.4022 4.0325 -0.4357 C 0 0 0 0 0 0 2.1282 4.6122 -0.6106 C 0 0 0 0 0 0 1.8146 5.8883 -0.8541 N 0 0 0 0 0 0 0.4156 5.9398 -0.9392 N 0 0 0 0 0 0 -0.0496 4.7011 -0.7429 C 0 0 0 0 0 0 1.0062 3.8926 -0.5427 N 0 0 0 0 0 0 1.0052 2.5084 -0.2859 C 0 0 0 0 0 0 2.2745 1.8634 -0.0969 C 0 0 0 0 0 0 2.3786 0.4760 0.1681 C 0 0 0 0 0 0 1.2383 -0.3288 0.2581 C 0 0 0 0 0 0 -0.0152 0.2600 0.0806 C 0 0 0 0 0 0 -0.1192 1.6366 -0.1835 C 0 0 0 0 0 0 -1.7764 4.3571 -0.7683 S 0 0 0 0 0 0 -2.2193 5.2085 0.7855 C 0 0 2 0 0 0 -1.6201 6.1176 0.8526 H 0 0 0 0 0 0 -1.8787 4.3205 1.9976 C 0 0 0 0 0 0 -3.6795 5.6900 0.8064 C 0 0 0 0 0 0 -4.2772 5.7809 1.8773 O 0 0 0 0 0 0 -4.2167 5.9868 -0.3899 N 0 0 0 0 0 0 -5.5178 6.4542 -0.7189 C 0 0 0 0 0 0 -5.9144 6.3541 -2.0700 C 0 0 0 0 0 0 -7.1825 6.8094 -2.4802 C 0 0 0 0 0 0 -8.0650 7.3766 -1.5422 C 0 0 0 0 0 0 -7.6751 7.4909 -0.1947 C 0 0 0 0 0 0 -6.4072 7.0361 0.2171 C 0 0 0 0 0 0 5.0271 1.2573 -0.7388 H 0 0 0 0 0 0 5.6338 2.7737 -0.0862 H 0 0 0 0 0 0 4.9346 1.5823 1.0026 H 0 0 0 0 0 0 4.2823 4.6553 -0.5007 H 0 0 0 0 0 0 3.3354 -0.0022 0.3090 H 0 0 0 0 0 0 1.3256 -1.3868 0.4611 H 0 0 0 0 0 0 -0.9085 -0.3450 0.1459 H 0 0 0 0 0 0 -1.1269 1.9830 -0.3038 H 0 0 0 0 0 0 -2.4654 3.4014 1.9896 H 0 0 0 0 0 0 -0.8243 4.0464 2.0086 H 0 0 0 0 0 0 -2.0861 4.8353 2.9370 H 0 0 0 0 0 0 -3.6073 5.7812 -1.1679 H 0 0 0 0 0 0 -5.2510 5.9222 -2.8051 H 0 0 0 0 0 0 -7.4780 6.7239 -3.5157 H 0 0 0 0 0 0 -9.0381 7.7268 -1.8554 H 0 0 0 0 0 0 -8.3472 7.9309 0.5276 H 0 0 0 0 0 0 -6.1383 7.1518 1.2562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01924427 > 16_R_15_19_18_17 > 37.9219 > 0.000105767 > 1 > 16_R_15_19_18_17 > 16_R_15_19_18_17 > ZINC01924427-1101 $$$$ ZINC01924436 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.6555 -8.4079 -3.8161 C 0 0 0 0 0 0 3.3202 -7.7183 -2.6329 C 0 0 0 0 0 0 2.5668 -7.5927 -1.4440 C 0 0 0 0 0 0 3.1736 -6.9484 -0.3460 C 0 0 0 0 0 0 2.6601 -6.6897 0.8614 N 0 0 0 0 0 0 3.6611 -6.0215 1.5784 N 0 0 0 0 0 0 4.7263 -5.8960 0.7738 C 0 0 0 0 0 0 4.4198 -6.4742 -0.4008 N 0 0 0 0 0 0 5.2180 -6.5681 -1.5564 C 0 0 0 0 0 0 4.6507 -7.2096 -2.7094 C 0 0 0 0 0 0 5.3723 -7.3506 -3.9200 C 0 0 0 0 0 0 6.6789 -6.8668 -4.0413 C 0 0 0 0 0 0 7.2679 -6.2396 -2.9415 C 0 0 0 0 0 0 6.5528 -6.1004 -1.7395 C 0 0 0 0 0 0 6.1675 -5.0189 1.2892 S 0 0 0 0 0 0 5.3736 -3.4465 1.7618 C 0 0 1 0 0 0 4.6842 -3.6611 2.5796 H 0 0 0 0 0 0 6.4284 -2.4635 2.2967 C 0 0 0 0 0 0 4.5678 -2.8332 0.6024 C 0 0 0 0 0 0 5.1351 -2.1147 -0.2180 O 0 0 0 0 0 0 3.2644 -3.1619 0.5483 N 0 0 0 0 0 0 2.2947 -2.8372 -0.4362 C 0 0 0 0 0 0 2.4008 -1.7276 -1.3097 C 0 0 0 0 0 0 1.3900 -1.4724 -2.2572 C 0 0 0 0 0 0 0.2655 -2.3137 -2.3356 C 0 0 0 0 0 0 0.1472 -3.4092 -1.4616 C 0 0 0 0 0 0 1.1553 -3.6669 -0.5128 C 0 0 0 0 0 0 -0.7034 -2.0679 -3.2476 F 0 0 0 0 0 0 3.2205 -9.2921 -4.1133 H 0 0 0 0 0 0 1.6426 -8.7316 -3.5746 H 0 0 0 0 0 0 2.5888 -7.7301 -4.6679 H 0 0 0 0 0 0 1.5553 -7.9605 -1.3532 H 0 0 0 0 0 0 4.9397 -7.8312 -4.7835 H 0 0 0 0 0 0 7.2231 -6.9758 -4.9687 H 0 0 0 0 0 0 8.2767 -5.8587 -3.0142 H 0 0 0 0 0 0 7.1006 -5.6081 -0.9598 H 0 0 0 0 0 0 7.1981 -2.2642 1.5497 H 0 0 0 0 0 0 5.9775 -1.5085 2.5688 H 0 0 0 0 0 0 6.9212 -2.8623 3.1831 H 0 0 0 0 0 0 2.9705 -3.8447 1.2358 H 0 0 0 0 0 0 3.2453 -1.0560 -1.2696 H 0 0 0 0 0 0 1.4752 -0.6286 -2.9254 H 0 0 0 0 0 0 -0.7199 -4.0498 -1.5214 H 0 0 0 0 0 0 1.0470 -4.5137 0.1502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01924436 > 16_S_15_19_18_17 > 26.7469 > 0.000144653 > 1 > 16_S_15_19_18_17 > 16_S_15_19_18_17 > ZINC01924436-1102 $$$$ ZINC01924437 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.8403 2.0322 -0.0724 C 0 0 0 0 0 0 3.4514 2.6290 -0.2522 C 0 0 0 0 0 0 3.3698 3.9935 -0.6115 C 0 0 0 0 0 0 2.0865 4.5547 -0.7786 C 0 0 0 0 0 0 1.7557 5.8079 -1.1046 N 0 0 0 0 0 0 0.3542 5.8489 -1.1369 N 0 0 0 0 0 0 -0.0952 4.6272 -0.8291 C 0 0 0 0 0 0 0.9724 3.8389 -0.6122 N 0 0 0 0 0 0 0.9897 2.4776 -0.2536 C 0 0 0 0 0 0 2.2691 1.8526 -0.0668 C 0 0 0 0 0 0 2.3917 0.4892 0.2968 C 0 0 0 0 0 0 1.2606 -0.3102 0.4906 C 0 0 0 0 0 0 -0.0024 0.2596 0.3177 C 0 0 0 0 0 0 -0.1248 1.6123 -0.0441 C 0 0 0 0 0 0 -1.8197 4.2796 -0.7565 S 0 0 0 0 0 0 -2.1957 5.2252 0.7603 C 0 0 2 0 0 0 -1.5670 6.1167 0.7650 H 0 0 0 0 0 0 -1.8497 4.3915 2.0083 C 0 0 0 0 0 0 -3.6382 5.7569 0.7964 C 0 0 0 0 0 0 -4.1708 5.9969 1.8780 O 0 0 0 0 0 0 -4.2258 5.9485 -0.3981 N 0 0 0 0 0 0 -5.5224 6.4338 -0.7207 C 0 0 0 0 0 0 -5.7683 6.7487 -2.0750 C 0 0 0 0 0 0 -7.0297 7.2255 -2.4817 C 0 0 0 0 0 0 -8.0598 7.3868 -1.5382 C 0 0 0 0 0 0 -7.8288 7.0690 -0.1881 C 0 0 0 0 0 0 -6.5684 6.5921 0.2222 C 0 0 0 0 0 0 -9.2717 7.8437 -1.9302 F 0 0 0 0 0 0 4.9983 1.2084 -0.7692 H 0 0 0 0 0 0 5.6208 2.7713 -0.2563 H 0 0 0 0 0 0 4.9717 1.6628 0.9452 H 0 0 0 0 0 0 4.2430 4.6122 -0.7577 H 0 0 0 0 0 0 3.3561 0.0259 0.4358 H 0 0 0 0 0 0 1.3620 -1.3498 0.7683 H 0 0 0 0 0 0 -0.8888 -0.3420 0.4616 H 0 0 0 0 0 0 -1.1383 1.9454 -0.1524 H 0 0 0 0 0 0 -2.4643 3.4925 2.0645 H 0 0 0 0 0 0 -0.8042 4.0843 2.0050 H 0 0 0 0 0 0 -2.0141 4.9608 2.9244 H 0 0 0 0 0 0 -3.6298 5.7152 -1.1791 H 0 0 0 0 0 0 -4.9906 6.6328 -2.8158 H 0 0 0 0 0 0 -7.2120 7.4691 -3.5177 H 0 0 0 0 0 0 -8.6226 7.1902 0.5337 H 0 0 0 0 0 0 -6.4361 6.3507 1.2656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01924437 > 16_R_15_19_18_17 > 33.0763 > 0.000104861 > 1 > 16_R_15_19_18_17 > 16_R_15_19_18_17 > ZINC01924437-1103 $$$$ ZINC01927637 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.2285 1.2188 8.1577 C 0 0 0 0 0 0 -0.0387 1.0067 6.6740 C 0 0 0 0 0 0 -0.2232 -0.3214 6.2290 C 0 0 0 0 0 0 -0.4712 -0.5272 4.8561 C 0 0 0 0 0 0 -0.6749 -1.6778 4.2097 N 0 0 0 0 0 0 -0.8734 -1.3398 2.8649 N 0 0 0 0 0 0 -0.7821 -0.0078 2.7539 C 0 0 0 0 0 0 -0.5346 0.4820 3.9843 N 0 0 0 0 0 0 -0.3589 1.8267 4.3690 C 0 0 0 0 0 0 -0.1030 2.0971 5.7569 C 0 0 0 0 0 0 0.0875 3.4138 6.2433 C 0 0 0 0 0 0 0.0339 4.5156 5.3840 C 0 0 0 0 0 0 -0.2124 4.2968 4.0275 C 0 0 0 0 0 0 -0.4016 2.9904 3.5441 C 0 0 0 0 0 0 -0.9724 0.8345 1.2097 S 0 0 0 0 0 0 -1.2746 -0.5948 0.1093 C 0 0 0 0 0 0 -1.4918 -0.2338 -1.3612 C 0 0 0 0 0 0 -1.7006 -1.1333 -2.1703 O 0 0 0 0 0 0 -1.4374 1.0721 -1.6698 N 0 0 0 0 0 0 -1.5905 1.7485 -2.9114 C 0 0 0 0 0 0 -1.8512 1.1005 -4.1443 C 0 0 0 0 0 0 -1.9884 1.8518 -5.3279 C 0 0 0 0 0 0 -1.8675 3.2535 -5.2951 C 0 0 0 0 0 0 -1.6087 3.9043 -4.0744 C 0 0 0 0 0 0 -1.4707 3.1577 -2.8885 C 0 0 0 0 0 0 -1.1528 3.9883 -1.4042 Cl 0 0 0 0 0 0 -0.5475 1.8422 8.6032 H 0 0 0 0 0 0 0.2419 0.2736 8.7014 H 0 0 0 0 0 0 1.1961 1.6982 8.3098 H 0 0 0 0 0 0 -0.1815 -1.1714 6.8941 H 0 0 0 0 0 0 0.2792 3.6087 7.2869 H 0 0 0 0 0 0 0.1803 5.5173 5.7624 H 0 0 0 0 0 0 -0.2579 5.1345 3.3461 H 0 0 0 0 0 0 -0.5831 2.9426 2.4888 H 0 0 0 0 0 0 -2.1529 -1.1390 0.4585 H 0 0 0 0 0 0 -0.4287 -1.2806 0.1690 H 0 0 0 0 0 0 -1.2552 1.6731 -0.8766 H 0 0 0 0 0 0 -1.9512 0.0284 -4.2140 H 0 0 0 0 0 0 -2.1872 1.3473 -6.2628 H 0 0 0 0 0 0 -1.9732 3.8279 -6.2042 H 0 0 0 0 0 0 -1.5153 4.9799 -4.0451 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC01927637 > 29.539 > 0.000244923 > 1 > ZINC01927637-1104 $$$$ ZINC01928003 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.0489 1.7554 0.0521 C 0 0 0 0 0 0 -0.6750 1.8345 1.3243 O 0 0 0 0 0 0 0.0629 1.4840 2.4394 C 0 0 0 0 0 0 1.3930 0.9966 2.3829 C 0 0 0 0 0 0 2.0741 0.6419 3.5623 C 0 0 0 0 0 0 1.4324 0.7606 4.8075 C 0 0 0 0 0 0 0.1125 1.2421 4.8746 C 0 0 0 0 0 0 -0.5707 1.6233 3.6968 C 0 0 0 0 0 0 -1.8435 2.0740 3.6853 N 0 0 0 0 0 0 -2.6646 2.5148 4.7263 C 0 0 0 0 0 0 -3.9861 2.3585 4.8198 C 0 0 0 0 0 0 -4.4580 3.0078 6.0188 C 0 0 0 0 0 0 -5.6120 3.0630 6.4468 O 0 0 0 0 0 0 -3.3633 3.5519 6.5789 N 0 0 0 0 0 0 -2.2496 3.3293 5.8557 C 0 0 0 0 0 0 -1.1229 3.7570 6.1076 O 0 0 0 0 0 0 -3.3823 4.2915 7.7939 C 0 0 0 0 0 0 -3.6557 5.6765 7.7350 C 0 0 0 0 0 0 -3.6820 6.4474 8.9107 C 0 0 0 0 0 0 -3.4355 5.8409 10.1553 C 0 0 0 0 0 0 -3.1624 4.4602 10.2299 C 0 0 0 0 0 0 -3.1337 3.6716 9.0488 C 0 0 0 0 0 0 -2.8587 2.2868 9.1593 C 0 0 0 0 0 0 -2.6163 1.7012 10.4167 C 0 0 0 0 0 0 -2.6457 2.4908 11.5803 C 0 0 0 0 0 0 -2.9186 3.8679 11.4865 C 0 0 0 0 0 0 -4.9839 1.5157 3.6878 Cl 0 0 0 0 0 0 0.8279 2.4022 -0.0024 H 0 0 0 0 0 0 -0.7493 2.0862 -0.7148 H 0 0 0 0 0 0 0.2407 0.7312 -0.1870 H 0 0 0 0 0 0 1.9145 0.8821 1.4456 H 0 0 0 0 0 0 3.0885 0.2728 3.5111 H 0 0 0 0 0 0 1.9506 0.4825 5.7139 H 0 0 0 0 0 0 -0.3578 1.3079 5.8429 H 0 0 0 0 0 0 -2.2432 2.0362 2.7562 H 0 0 0 0 0 0 -3.8459 6.1564 6.7859 H 0 0 0 0 0 0 -3.8912 7.5057 8.8579 H 0 0 0 0 0 0 -3.4578 6.4416 11.0527 H 0 0 0 0 0 0 -2.8295 1.6528 8.2875 H 0 0 0 0 0 0 -2.4078 0.6437 10.4883 H 0 0 0 0 0 0 -2.4600 2.0413 12.5449 H 0 0 0 0 0 0 -2.9403 4.4677 12.3845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01928003 > 57.0887 > 8.71111e-05 > 1 > ZINC01928003-1105 $$$$ ZINC01928004 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -5.2767 -6.3823 5.8079 C 0 0 0 0 0 0 -5.4065 -5.5294 4.6797 O 0 0 0 0 0 0 -4.2560 -5.0588 4.0846 C 0 0 0 0 0 0 -2.9463 -5.3981 4.5024 C 0 0 0 0 0 0 -1.8301 -4.8730 3.8249 C 0 0 0 0 0 0 -2.0060 -4.0041 2.7323 C 0 0 0 0 0 0 -3.3052 -3.6391 2.3130 C 0 0 0 0 0 0 -4.4162 -4.1862 2.9890 C 0 0 0 0 0 0 -3.5417 -2.8309 1.2555 N 0 0 0 0 0 0 -2.6876 -1.9303 0.6112 C 0 0 0 0 0 0 -2.6936 -1.6157 -0.6851 C 0 0 0 0 0 0 -1.6945 -0.6050 -0.9346 C 0 0 0 0 0 0 -1.3927 -0.0883 -2.0115 O 0 0 0 0 0 0 -1.1534 -0.3398 0.2675 N 0 0 0 0 0 0 -1.6977 -1.0803 1.2521 C 0 0 0 0 0 0 -1.4144 -1.0189 2.4483 O 0 0 0 0 0 0 -0.1155 0.6123 0.4721 C 0 0 0 0 0 0 1.2181 0.2148 0.2264 C 0 0 0 0 0 0 2.2775 1.1198 0.4149 C 0 0 0 0 0 0 2.0138 2.4307 0.8495 C 0 0 0 0 0 0 0.6888 2.8433 1.0957 C 0 0 0 0 0 0 -0.3895 1.9374 0.9089 C 0 0 0 0 0 0 -1.7086 2.3865 1.1614 C 0 0 0 0 0 0 -1.9481 3.7053 1.5926 C 0 0 0 0 0 0 -0.8735 4.5939 1.7762 C 0 0 0 0 0 0 0.4426 4.1631 1.5278 C 0 0 0 0 0 0 -3.7351 -2.3012 -1.8819 Cl 0 0 0 0 0 0 -4.7568 -7.3063 5.5515 H 0 0 0 0 0 0 -4.7514 -5.8858 6.6250 H 0 0 0 0 0 0 -6.2684 -6.6526 6.1705 H 0 0 0 0 0 0 -2.7701 -6.0606 5.3360 H 0 0 0 0 0 0 -0.8326 -5.1376 4.1436 H 0 0 0 0 0 0 -1.1281 -3.6316 2.2275 H 0 0 0 0 0 0 -5.4193 -3.9322 2.6803 H 0 0 0 0 0 0 -4.4344 -2.9840 0.8087 H 0 0 0 0 0 0 1.4369 -0.7884 -0.1097 H 0 0 0 0 0 0 3.2943 0.8086 0.2250 H 0 0 0 0 0 0 2.8341 3.1190 0.9910 H 0 0 0 0 0 0 -2.5552 1.7312 1.0322 H 0 0 0 0 0 0 -2.9589 4.0350 1.7839 H 0 0 0 0 0 0 -1.0577 5.6056 2.1075 H 0 0 0 0 0 0 1.2627 4.8515 1.6703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01928004 > 61.0946 > 9.71747e-05 > 1 > ZINC01928004-1106 $$$$ ZINC01928006 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.4829 -6.7084 5.9319 C 0 0 0 0 0 0 -2.7884 -6.3545 5.4983 O 0 0 0 0 0 0 -2.9074 -5.4607 4.4568 C 0 0 0 0 0 0 -1.8122 -4.9128 3.7489 C 0 0 0 0 0 0 -2.0296 -4.0051 2.6969 C 0 0 0 0 0 0 -3.3404 -3.6153 2.3445 C 0 0 0 0 0 0 -4.4446 -4.1741 3.0265 C 0 0 0 0 0 0 -4.2134 -5.0895 4.0831 C 0 0 0 0 0 0 -5.7030 -3.7857 2.6053 O 0 0 0 0 0 0 -6.8307 -4.2941 3.3035 C 0 0 0 0 0 0 -3.6202 -2.7634 1.3354 N 0 0 0 0 0 0 -2.7994 -1.8785 0.6307 C 0 0 0 0 0 0 -2.9269 -1.5236 -0.6489 C 0 0 0 0 0 0 -1.9198 -0.5429 -0.9735 C 0 0 0 0 0 0 -1.7086 -0.0053 -2.0618 O 0 0 0 0 0 0 -1.2488 -0.3336 0.1729 N 0 0 0 0 0 0 -1.7183 -1.0834 1.1885 C 0 0 0 0 0 0 -1.3136 -1.0656 2.3511 O 0 0 0 0 0 0 -0.1591 0.5739 0.2945 C 0 0 0 0 0 0 1.1235 0.1409 -0.1111 C 0 0 0 0 0 0 2.2312 1.0009 -0.0091 C 0 0 0 0 0 0 2.0670 2.3021 0.4978 C 0 0 0 0 0 0 0.7936 2.7500 0.9031 C 0 0 0 0 0 0 -0.3327 1.8898 0.8047 C 0 0 0 0 0 0 -1.5982 2.3742 1.2161 C 0 0 0 0 0 0 -1.7384 3.6827 1.7168 C 0 0 0 0 0 0 -0.6167 4.5258 1.8121 C 0 0 0 0 0 0 0.6469 4.0597 1.4055 C 0 0 0 0 0 0 -4.1122 -2.1320 -1.7499 Cl 0 0 0 0 0 0 -0.9246 -7.2145 5.1433 H 0 0 0 0 0 0 -0.9233 -5.8345 6.2683 H 0 0 0 0 0 0 -1.5578 -7.3955 6.7747 H 0 0 0 0 0 0 -0.7931 -5.1727 3.9897 H 0 0 0 0 0 0 -1.1708 -3.6214 2.1698 H 0 0 0 0 0 0 -5.0295 -5.5314 4.6323 H 0 0 0 0 0 0 -6.8930 -5.3803 3.2237 H 0 0 0 0 0 0 -6.8106 -4.0087 4.3562 H 0 0 0 0 0 0 -7.7402 -3.8801 2.8683 H 0 0 0 0 0 0 -4.5926 -2.8198 1.0592 H 0 0 0 0 0 0 1.2654 -0.8551 -0.5047 H 0 0 0 0 0 0 3.2084 0.6628 -0.3213 H 0 0 0 0 0 0 2.9237 2.9558 0.5718 H 0 0 0 0 0 0 -2.4787 1.7542 1.1578 H 0 0 0 0 0 0 -2.7091 4.0393 2.0294 H 0 0 0 0 0 0 -0.7247 5.5295 2.1967 H 0 0 0 0 0 0 1.5036 4.7133 1.4807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01928006 > 56.2711 > 6.49201e-05 > 1 > ZINC01928006-1107 $$$$ ZINC01928007 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.8962 -0.5340 6.2353 C 0 0 0 0 0 0 1.7844 0.3477 6.1828 O 0 0 0 0 0 0 1.2161 0.6082 4.9550 C 0 0 0 0 0 0 1.7208 0.1244 3.7251 C 0 0 0 0 0 0 1.0863 0.4586 2.5140 C 0 0 0 0 0 0 -0.0701 1.2759 2.5064 C 0 0 0 0 0 0 -0.5918 1.7415 3.7342 C 0 0 0 0 0 0 0.0647 1.4180 4.9438 C 0 0 0 0 0 0 -1.6845 2.5333 3.6696 N 0 0 0 0 0 0 -2.5456 2.9639 4.6813 C 0 0 0 0 0 0 -3.1352 4.1561 4.7802 C 0 0 0 0 0 0 -3.9831 4.1701 5.9477 C 0 0 0 0 0 0 -4.6756 5.0979 6.3696 O 0 0 0 0 0 0 -3.8665 2.9421 6.4842 N 0 0 0 0 0 0 -3.0480 2.1453 5.7706 C 0 0 0 0 0 0 -2.8050 0.9601 5.9978 O 0 0 0 0 0 0 -4.5489 2.5267 7.6623 C 0 0 0 0 0 0 -5.9074 2.1523 7.5560 C 0 0 0 0 0 0 -6.6217 1.7315 8.6916 C 0 0 0 0 0 0 -5.9852 1.6819 9.9444 C 0 0 0 0 0 0 -4.6320 2.0559 10.0677 C 0 0 0 0 0 0 -3.9004 2.4833 8.9273 C 0 0 0 0 0 0 -2.5443 2.8583 9.0892 C 0 0 0 0 0 0 -1.9297 2.8035 10.3548 C 0 0 0 0 0 0 -2.6619 2.3759 11.4768 C 0 0 0 0 0 0 -4.0110 2.0035 11.3330 C 0 0 0 0 0 0 -2.9234 5.4794 3.6888 Cl 0 0 0 0 0 0 -0.7326 1.6612 1.3564 O 0 0 0 0 0 0 -0.2650 1.1624 0.1117 C 0 0 0 0 0 0 3.1999 -0.6676 7.2735 H 0 0 0 0 0 0 2.6445 -1.5177 5.8366 H 0 0 0 0 0 0 3.7509 -0.1299 5.6914 H 0 0 0 0 0 0 2.6010 -0.4985 3.6823 H 0 0 0 0 0 0 1.5135 0.0763 1.6005 H 0 0 0 0 0 0 -0.2985 1.7872 5.8895 H 0 0 0 0 0 0 -1.8469 2.8794 2.7325 H 0 0 0 0 0 0 -6.4104 2.1853 6.6004 H 0 0 0 0 0 0 -7.6596 1.4462 8.6017 H 0 0 0 0 0 0 -6.5422 1.3571 10.8110 H 0 0 0 0 0 0 -1.9529 3.1909 8.2511 H 0 0 0 0 0 0 -0.8936 3.0893 10.4638 H 0 0 0 0 0 0 -2.1899 2.3335 12.4476 H 0 0 0 0 0 0 -4.5674 1.6774 12.1995 H 0 0 0 0 0 0 -0.9051 1.5342 -0.6883 H 0 0 0 0 0 0 -0.2989 0.0724 0.0801 H 0 0 0 0 0 0 0.7512 1.4997 -0.0969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01928007 > 59.7348 > 7.08769e-05 > 1 > ZINC01928007-1108 $$$$ ZINC01936709 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.2806 1.4641 0.8239 C 0 0 0 0 0 0 -0.1006 0.2440 0.2902 C 0 0 0 0 0 0 -1.2882 -0.6897 -0.0441 C 0 0 1 0 0 0 -2.1008 -0.0385 -0.3725 H 0 0 0 0 0 0 -1.0098 -1.6825 -1.2195 C 0 0 2 0 0 0 -1.5576 -2.6133 -1.0597 H 0 0 0 0 0 0 0.3946 -2.0456 -1.2559 N 0 0 0 0 0 0 1.4196 -1.3807 -0.7361 C 0 0 0 0 0 0 2.5969 -1.9251 -0.9816 N 0 0 0 0 0 0 2.1921 -3.0096 -1.7149 C 0 0 0 0 0 0 0.8769 -3.1280 -1.9084 N 0 0 0 0 0 0 1.1745 -0.2210 -0.0187 N 0 0 0 0 0 0 -1.4690 -1.1263 -2.5667 C 0 0 0 0 0 0 -2.5380 -1.7387 -3.2569 C 0 0 0 0 0 0 -2.9709 -1.2267 -4.4959 C 0 0 0 0 0 0 -2.3391 -0.0976 -5.0518 C 0 0 0 0 0 0 -1.2754 0.5202 -4.3679 C 0 0 0 0 0 0 -0.8429 0.0089 -3.1299 C 0 0 0 0 0 0 -0.5023 1.9059 -5.0432 Cl 0 0 0 0 0 0 -1.9096 -1.4405 1.1511 C 0 0 0 0 0 0 -3.0028 -1.9842 1.0090 O 0 0 0 0 0 0 -1.2011 -1.4432 2.2949 N 0 0 0 0 0 0 -1.4921 -2.0442 3.5498 C 0 0 0 0 0 0 -0.7222 -1.6244 4.6563 C 0 0 0 0 0 0 -0.9369 -2.1817 5.9318 C 0 0 0 0 0 0 -1.9212 -3.1711 6.1120 C 0 0 0 0 0 0 -2.6871 -3.6041 5.0137 C 0 0 0 0 0 0 -2.4738 -3.0478 3.7374 C 0 0 0 0 0 0 0.5484 2.1234 1.0399 H 0 0 0 0 0 0 -1.2721 1.8344 1.0491 H 0 0 0 0 0 0 2.8876 -3.7317 -2.1181 H 0 0 0 0 0 0 1.9959 0.3103 0.2335 H 0 0 0 0 0 0 -3.0320 -2.6052 -2.8391 H 0 0 0 0 0 0 -3.7882 -1.7007 -5.0199 H 0 0 0 0 0 0 -2.6693 0.2965 -6.0016 H 0 0 0 0 0 0 -0.0270 0.4957 -2.6167 H 0 0 0 0 0 0 -0.3527 -0.8989 2.2552 H 0 0 0 0 0 0 0.0383 -0.8664 4.5394 H 0 0 0 0 0 0 -0.3457 -1.8501 6.7730 H 0 0 0 0 0 0 -2.0872 -3.5998 7.0900 H 0 0 0 0 0 0 -3.4403 -4.3671 5.1467 H 0 0 0 0 0 0 -3.0732 -3.4147 2.9180 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 13 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 27 2 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC01936709 > 3_R_20_2_5_4 > 5_S_7_13_3_6 > 23.254 > 0.000182079 > 1 > 3_R_20_2_5_4 > 5_S_7_13_3_6 > 3_R_20_2_5_4 > 5_S_7_13_3_6 > ZINC01936709-1109 $$$$ ZINC01936710 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.4322 3.8606 -2.2004 C 0 0 0 0 0 0 -0.5364 3.0643 -1.5927 C 0 0 0 0 0 0 -0.8732 1.6101 -1.1855 C 0 0 2 0 0 0 -1.9240 1.6154 -0.8892 H 0 0 0 0 0 0 -0.0651 1.0880 0.0470 C 0 0 1 0 0 0 0.1060 0.0137 -0.0467 H 0 0 0 0 0 0 1.2495 1.7008 0.0892 N 0 0 0 0 0 0 1.6366 2.8341 -0.4841 C 0 0 0 0 0 0 2.8841 3.1749 -0.2190 N 0 0 0 0 0 0 3.2357 2.1236 0.5865 C 0 0 0 0 0 0 2.2880 1.2091 0.8031 N 0 0 0 0 0 0 0.7344 3.5321 -1.2706 N 0 0 0 0 0 0 -0.8141 1.3021 1.3618 C 0 0 0 0 0 0 -1.2743 0.1911 2.1021 C 0 0 0 0 0 0 -1.9715 0.3816 3.3113 C 0 0 0 0 0 0 -2.2152 1.6846 3.7870 C 0 0 0 0 0 0 -1.7628 2.7967 3.0526 C 0 0 0 0 0 0 -1.0663 2.6064 1.8444 C 0 0 0 0 0 0 -2.0633 4.3938 3.6295 Cl 0 0 0 0 0 0 -0.8409 0.5693 -2.3229 C 0 0 0 0 0 0 -1.3458 -0.5353 -2.1333 O 0 0 0 0 0 0 -0.2562 0.9517 -3.4729 N 0 0 0 0 0 0 -0.0614 0.2327 -4.6835 C 0 0 0 0 0 0 -0.1804 -1.1743 -4.7958 C 0 0 0 0 0 0 0.0462 -1.8107 -6.0317 C 0 0 0 0 0 0 0.3989 -1.0533 -7.1641 C 0 0 0 0 0 0 0.5288 0.3439 -7.0584 C 0 0 0 0 0 0 0.3027 0.9819 -5.8234 C 0 0 0 0 0 0 -1.2025 4.8825 -2.4679 H 0 0 0 0 0 0 -2.4263 3.5046 -2.4365 H 0 0 0 0 0 0 4.2184 2.0308 1.0262 H 0 0 0 0 0 0 1.0405 4.4483 -1.5659 H 0 0 0 0 0 0 -1.0946 -0.8140 1.7460 H 0 0 0 0 0 0 -2.3196 -0.4724 3.8740 H 0 0 0 0 0 0 -2.7494 1.8329 4.7138 H 0 0 0 0 0 0 -0.7277 3.4701 1.2916 H 0 0 0 0 0 0 0.0536 1.9117 -3.4779 H 0 0 0 0 0 0 -0.4376 -1.7909 -3.9479 H 0 0 0 0 0 0 -0.0498 -2.8841 -6.1073 H 0 0 0 0 0 0 0.5721 -1.5444 -8.1110 H 0 0 0 0 0 0 0.8024 0.9268 -7.9258 H 0 0 0 0 0 0 0.4077 2.0553 -5.7636 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 13 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 27 2 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC01936710 > 3_S_20_2_5_4 > 5_R_7_13_3_6 > 23.2549 > 0.000106066 > 1 > 3_S_20_2_5_4 > 5_R_7_13_3_6 > 3_S_20_2_5_4 > 5_R_7_13_3_6 > ZINC01936710-1110 $$$$ ZINC01936718 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.4162 6.2222 2.6780 C 0 0 0 0 0 0 5.5572 6.9319 1.6261 C 0 0 0 0 0 0 4.4249 6.0531 1.1322 C 0 0 0 0 0 0 3.1746 6.0764 1.7825 C 0 0 0 0 0 0 2.1235 5.2580 1.3262 C 0 0 0 0 0 0 2.3110 4.4082 0.2150 C 0 0 0 0 0 0 3.5680 4.3833 -0.4301 C 0 0 0 0 0 0 4.6190 5.2019 0.0257 C 0 0 0 0 0 0 1.1666 3.5154 -0.2642 C 0 0 2 0 0 0 0.2811 3.8071 0.3039 H 0 0 0 0 0 0 1.4688 1.9981 -0.0404 C 0 0 2 0 0 0 2.1997 1.9431 0.7689 H 0 0 0 0 0 0 2.1208 1.2977 -1.2564 C 0 0 0 0 0 0 2.9329 0.2361 -1.1172 C 0 0 0 0 0 0 1.8556 1.8367 -2.5122 N 0 0 0 0 0 0 1.1801 3.0302 -2.7112 C 0 0 0 0 0 0 0.8512 3.7685 -1.6579 N 0 0 0 0 0 0 0.2029 4.8714 -2.0979 N 0 0 0 0 0 0 0.2072 4.6909 -3.4199 C 0 0 0 0 0 0 0.8088 3.5445 -3.8692 N 0 0 0 0 0 0 0.2346 1.2922 0.5571 C 0 0 0 0 0 0 -0.1635 1.6264 1.6711 O 0 0 0 0 0 0 -0.3309 0.3310 -0.1957 N 0 0 0 0 0 0 -1.4661 -0.4845 0.0627 C 0 0 0 0 0 0 -1.6443 -1.6166 -0.7618 C 0 0 0 0 0 0 -2.7520 -2.4674 -0.5817 C 0 0 0 0 0 0 -3.6979 -2.1898 0.4225 C 0 0 0 0 0 0 -3.5353 -1.0582 1.2431 C 0 0 0 0 0 0 -2.4280 -0.2062 1.0644 C 0 0 0 0 0 0 6.8630 5.3141 2.2723 H 0 0 0 0 0 0 7.2243 6.8675 3.0225 H 0 0 0 0 0 0 5.8197 5.9410 3.5464 H 0 0 0 0 0 0 6.1761 7.2313 0.7793 H 0 0 0 0 0 0 5.1437 7.8518 2.0416 H 0 0 0 0 0 0 3.0168 6.7205 2.6354 H 0 0 0 0 0 0 1.1714 5.2855 1.8369 H 0 0 0 0 0 0 3.7338 3.7347 -1.2776 H 0 0 0 0 0 0 5.5753 5.1723 -0.4759 H 0 0 0 0 0 0 3.1527 -0.1734 -0.1401 H 0 0 0 0 0 0 3.4022 -0.2422 -1.9653 H 0 0 0 0 0 0 2.1949 1.3892 -3.3516 H 0 0 0 0 0 0 -0.2417 5.4123 -4.0876 H 0 0 0 0 0 0 0.1586 0.1430 -1.0574 H 0 0 0 0 0 0 -0.9298 -1.8471 -1.5385 H 0 0 0 0 0 0 -2.8766 -3.3339 -1.2148 H 0 0 0 0 0 0 -4.5485 -2.8415 0.5621 H 0 0 0 0 0 0 -4.2618 -0.8384 2.0119 H 0 0 0 0 0 0 -2.3446 0.6583 1.7055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01936718 > 9_S_17_6_11_10 > 11_R_21_13_9_12 > 22.8584 > 4.97578e-05 > 1 > 9_S_17_6_11_10 > 11_R_21_13_9_12 > 9_S_17_6_11_10 > 11_R_21_13_9_12 > ZINC01936718-1111 $$$$ ZINC01938087 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -8.4817 0.9494 2.7336 C 0 0 0 0 0 0 -8.1614 -0.4623 3.1975 C 0 0 0 0 0 0 -8.8068 -0.9667 4.3468 C 0 0 0 0 0 0 -8.5309 -2.2672 4.8062 C 0 0 0 0 0 0 -7.6111 -3.0728 4.1124 C 0 0 0 0 0 0 -6.9662 -2.5767 2.9641 C 0 0 0 0 0 0 -7.2223 -1.2642 2.5022 C 0 0 0 0 0 0 -6.6474 -0.7651 1.3854 N 0 0 0 0 0 0 -5.5031 -1.1860 0.7017 C 0 0 0 0 0 0 -5.2977 -1.1340 -0.6152 C 0 0 0 0 0 0 -3.9691 -1.6138 -0.9091 C 0 0 0 0 0 0 -3.4384 -1.7511 -2.0135 O 0 0 0 0 0 0 -3.4236 -1.8995 0.2875 N 0 0 0 0 0 0 -4.2709 -1.6615 1.3081 C 0 0 0 0 0 0 -4.0236 -1.8150 2.5051 O 0 0 0 0 0 0 -2.0877 -2.3685 0.4576 C 0 0 0 0 0 0 -1.8894 -3.7669 0.3844 C 0 0 0 0 0 0 -0.6099 -4.3215 0.5497 C 0 0 0 0 0 0 0.4874 -3.4805 0.7909 C 0 0 0 0 0 0 0.3041 -2.0874 0.8647 C 0 0 0 0 0 0 -0.9769 -1.4976 0.7003 C 0 0 0 0 0 0 -1.1070 0.0024 0.7823 C 0 0 0 0 0 0 -2.1431 0.6272 0.5394 O 0 0 0 0 0 0 0.0345 0.6151 1.1523 O 0 0 0 0 0 0 0.0586 2.0259 1.2779 C 0 0 0 0 0 0 -6.4385 -0.5810 -1.7902 Cl 0 0 0 0 0 0 -8.9680 0.9294 1.7582 H 0 0 0 0 0 0 -9.1491 1.4561 3.4310 H 0 0 0 0 0 0 -7.5689 1.5416 2.6589 H 0 0 0 0 0 0 -9.5173 -0.3572 4.8861 H 0 0 0 0 0 0 -9.0256 -2.6471 5.6887 H 0 0 0 0 0 0 -7.3986 -4.0736 4.4587 H 0 0 0 0 0 0 -6.2778 -3.2263 2.4467 H 0 0 0 0 0 0 -7.1858 -0.0398 0.9369 H 0 0 0 0 0 0 -2.7248 -4.4274 0.2008 H 0 0 0 0 0 0 -0.4711 -5.3913 0.4918 H 0 0 0 0 0 0 1.4736 -3.9031 0.9184 H 0 0 0 0 0 0 1.1776 -1.4789 1.0475 H 0 0 0 0 0 0 1.0515 2.3548 1.5838 H 0 0 0 0 0 0 -0.1821 2.5046 0.3278 H 0 0 0 0 0 0 -0.6584 2.3610 2.0285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01938087 > 58.6304 > 5.22879e-05 > 1 > ZINC01938087-1112 $$$$ ZINC01938090 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -9.3887 -3.0005 5.7427 C 0 0 0 0 0 0 -8.6447 -2.4376 4.5495 C 0 0 0 0 0 0 -8.9317 -1.1406 4.0808 C 0 0 0 0 0 0 -8.2369 -0.6195 2.9722 C 0 0 0 0 0 0 -7.2422 -1.3805 2.3232 C 0 0 0 0 0 0 -6.9723 -2.6888 2.7874 C 0 0 0 0 0 0 -7.6652 -3.2112 3.8964 C 0 0 0 0 0 0 -6.6320 -0.8364 1.2481 N 0 0 0 0 0 0 -5.4497 -1.2186 0.6069 C 0 0 0 0 0 0 -5.1901 -1.1423 -0.6994 C 0 0 0 0 0 0 -3.8395 -1.5877 -0.9433 C 0 0 0 0 0 0 -3.2597 -1.6968 -2.0259 O 0 0 0 0 0 0 -3.3386 -1.8794 0.2712 N 0 0 0 0 0 0 -4.2335 -1.6759 1.2581 C 0 0 0 0 0 0 -4.0339 -1.8428 2.4622 O 0 0 0 0 0 0 -2.0010 -2.3220 0.4913 C 0 0 0 0 0 0 -1.7691 -3.7147 0.4084 C 0 0 0 0 0 0 -0.4856 -4.2440 0.6200 C 0 0 0 0 0 0 0.5819 -3.3831 0.9180 C 0 0 0 0 0 0 0.3650 -1.9954 1.0020 C 0 0 0 0 0 0 -0.9206 -1.4309 0.7917 C 0 0 0 0 0 0 -1.0871 0.0646 0.8876 C 0 0 0 0 0 0 -2.1259 0.6701 0.6105 O 0 0 0 0 0 0 0.0246 0.6966 1.3120 O 0 0 0 0 0 0 0.0123 2.1058 1.4566 C 0 0 0 0 0 0 -6.2930 -0.5998 -1.9147 Cl 0 0 0 0 0 0 -10.2756 -3.5418 5.4126 H 0 0 0 0 0 0 -8.7563 -3.6873 6.3061 H 0 0 0 0 0 0 -9.7029 -2.2042 6.4181 H 0 0 0 0 0 0 -9.6841 -0.5386 4.5693 H 0 0 0 0 0 0 -8.4712 0.3786 2.6328 H 0 0 0 0 0 0 -6.2379 -3.3135 2.3037 H 0 0 0 0 0 0 -7.4390 -4.2098 4.2408 H 0 0 0 0 0 0 -7.1679 -0.1192 0.7824 H 0 0 0 0 0 0 -2.5813 -4.3903 0.1813 H 0 0 0 0 0 0 -0.3211 -5.3096 0.5541 H 0 0 0 0 0 0 1.5710 -3.7862 1.0813 H 0 0 0 0 0 0 1.2166 -1.3709 1.2292 H 0 0 0 0 0 0 0.9843 2.4520 1.8072 H 0 0 0 0 0 0 -0.2002 2.5921 0.5036 H 0 0 0 0 0 0 -0.7420 2.4149 2.1814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01938090 > 60.7979 > 0.000130279 > 1 > ZINC01938090-1113 $$$$ ZINC01938139 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.2256 1.2162 7.4166 C 0 0 0 0 0 0 6.6389 1.1720 5.9396 C 0 0 0 0 0 0 6.8866 -0.2486 5.4479 C 0 0 0 0 0 0 8.2100 -0.7395 5.4517 C 0 0 0 0 0 0 8.4914 -2.0418 5.0016 C 0 0 0 0 0 0 7.4456 -2.8656 4.5507 C 0 0 0 0 0 0 6.1226 -2.3866 4.5493 C 0 0 0 0 0 0 5.8284 -1.0727 4.9843 C 0 0 0 0 0 0 4.5644 -0.5969 5.0346 N 0 0 0 0 0 0 3.4063 -1.0524 4.3990 C 0 0 0 0 0 0 2.1654 -1.0187 4.8866 C 0 0 0 0 0 0 1.2509 -1.5328 3.8961 C 0 0 0 0 0 0 0.0328 -1.6940 3.9983 O 0 0 0 0 0 0 2.0139 -1.8189 2.8251 N 0 0 0 0 0 0 3.3176 -1.5505 3.0368 C 0 0 0 0 0 0 4.2291 -1.6977 2.2214 O 0 0 0 0 0 0 1.4960 -2.3176 1.5936 C 0 0 0 0 0 0 1.3623 -3.7210 1.4805 C 0 0 0 0 0 0 0.8703 -4.3039 0.3014 C 0 0 0 0 0 0 0.5064 -3.4865 -0.7798 C 0 0 0 0 0 0 0.6331 -2.0887 -0.6798 C 0 0 0 0 0 0 1.1259 -1.4706 0.4995 C 0 0 0 0 0 0 1.2306 0.0328 0.5479 C 0 0 0 0 0 0 1.5318 0.6793 1.5549 O 0 0 0 0 0 0 0.9594 0.6223 -0.6329 O 0 0 0 0 0 0 1.0256 2.0334 -0.7384 C 0 0 0 0 0 0 1.7173 -0.4502 6.4563 Cl 0 0 0 0 0 0 7.0004 0.7849 8.0514 H 0 0 0 0 0 0 6.0624 2.2431 7.7446 H 0 0 0 0 0 0 5.3051 0.6599 7.5939 H 0 0 0 0 0 0 7.5469 1.7601 5.8003 H 0 0 0 0 0 0 5.8852 1.6553 5.3167 H 0 0 0 0 0 0 9.0197 -0.1152 5.8005 H 0 0 0 0 0 0 9.5077 -2.4091 5.0041 H 0 0 0 0 0 0 7.6552 -3.8682 4.2077 H 0 0 0 0 0 0 5.3424 -3.0519 4.2146 H 0 0 0 0 0 0 4.4342 0.1323 5.7196 H 0 0 0 0 0 0 1.6398 -4.3634 2.3039 H 0 0 0 0 0 0 0.7730 -5.3772 0.2270 H 0 0 0 0 0 0 0.1273 -3.9309 -1.6888 H 0 0 0 0 0 0 0.3368 -1.4992 -1.5350 H 0 0 0 0 0 0 2.0285 2.3934 -0.5048 H 0 0 0 0 0 0 0.7803 2.3422 -1.7543 H 0 0 0 0 0 0 0.3178 2.5074 -0.0571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01938139 > 61.0587 > 7.96563e-05 > 1 > ZINC01938139-1114 $$$$ ZINC01938189 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.5592 8.7096 -1.3546 C 0 0 0 0 0 0 -1.1837 8.1677 -0.9566 C 0 0 0 0 0 0 -1.2284 6.7516 -0.9407 O 0 0 0 0 0 0 -0.1209 6.0530 -0.6165 C 0 0 0 0 0 0 0.9448 6.6016 -0.3232 O 0 0 0 0 0 0 -0.3298 4.5601 -0.6522 C 0 0 0 0 0 0 -1.6372 4.0533 -0.8747 C 0 0 0 0 0 0 -1.8937 2.6704 -0.9112 C 0 0 0 0 0 0 -0.8451 1.7564 -0.7250 C 0 0 0 0 0 0 0.4591 2.2281 -0.5042 C 0 0 0 0 0 0 0.7307 3.6156 -0.4666 C 0 0 0 0 0 0 2.0865 3.9989 -0.2463 N 0 0 0 0 0 0 2.9613 4.2645 -1.2365 C 0 0 0 0 0 0 2.7267 4.2089 -2.4445 O 0 0 0 0 0 0 4.2067 4.6296 -0.5823 C 0 0 0 0 0 0 3.9835 4.5961 0.7325 C 0 0 0 0 0 0 2.6270 4.1680 0.9745 C 0 0 0 0 0 0 2.0724 3.9791 2.0592 O 0 0 0 0 0 0 5.1336 4.9970 1.9590 Cl 0 0 0 0 0 0 5.3836 5.0332 -1.2205 N 0 0 0 0 0 0 5.9461 4.5737 -2.3592 C 0 0 0 0 0 0 5.6261 3.3193 -2.9296 C 0 0 0 0 0 0 6.2705 2.8826 -4.1035 C 0 0 0 0 0 0 7.2500 3.6882 -4.7132 C 0 0 0 0 0 0 7.5867 4.9301 -4.1435 C 0 0 0 0 0 0 6.9409 5.3662 -2.9701 C 0 0 0 0 0 0 -2.8473 8.3565 -2.3450 H 0 0 0 0 0 0 -3.3252 8.3912 -0.6474 H 0 0 0 0 0 0 -2.5552 9.7994 -1.3758 H 0 0 0 0 0 0 -0.9026 8.5406 0.0295 H 0 0 0 0 0 0 -0.4260 8.5063 -1.6649 H 0 0 0 0 0 0 -2.4753 4.7195 -1.0187 H 0 0 0 0 0 0 -2.8987 2.3116 -1.0811 H 0 0 0 0 0 0 -1.0401 0.6942 -0.7517 H 0 0 0 0 0 0 1.2562 1.5122 -0.3638 H 0 0 0 0 0 0 5.9526 5.6910 -0.7085 H 0 0 0 0 0 0 4.8894 2.6720 -2.4798 H 0 0 0 0 0 0 6.0108 1.9270 -4.5350 H 0 0 0 0 0 0 7.7425 3.3531 -5.6150 H 0 0 0 0 0 0 8.3397 5.5502 -4.6076 H 0 0 0 0 0 0 7.2120 6.3241 -2.5510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC01938189 > 63.9962 > 0.000143389 > 1 > ZINC01938189-1115 $$$$ ZINC01938190 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.5954 8.6009 -1.3160 C 0 0 0 0 0 0 -1.2032 8.0904 -0.9349 C 0 0 0 0 0 0 -1.2259 6.6748 -0.8795 O 0 0 0 0 0 0 -0.1008 6.0016 -0.5621 C 0 0 0 0 0 0 0.9627 6.5736 -0.3080 O 0 0 0 0 0 0 -0.2877 4.5054 -0.5531 C 0 0 0 0 0 0 -1.5933 3.9741 -0.7230 C 0 0 0 0 0 0 -1.8295 2.5870 -0.7158 C 0 0 0 0 0 0 -0.7620 1.6937 -0.5376 C 0 0 0 0 0 0 0.5408 2.1899 -0.3685 C 0 0 0 0 0 0 0.7922 3.5817 -0.3752 C 0 0 0 0 0 0 2.1479 3.9905 -0.2066 N 0 0 0 0 0 0 2.9867 4.2479 -1.2296 C 0 0 0 0 0 0 2.7143 4.1631 -2.4280 O 0 0 0 0 0 0 4.2457 4.6466 -0.6231 C 0 0 0 0 0 0 4.0646 4.6390 0.6984 C 0 0 0 0 0 0 2.7237 4.1949 0.9925 C 0 0 0 0 0 0 2.2066 4.0218 2.0983 O 0 0 0 0 0 0 5.2455 5.0876 1.8782 Cl 0 0 0 0 0 0 5.3945 5.0566 -1.3058 N 0 0 0 0 0 0 5.9312 4.5919 -2.4561 C 0 0 0 0 0 0 5.6172 3.3144 -2.9766 C 0 0 0 0 0 0 6.2233 2.8517 -4.1593 C 0 0 0 0 0 0 7.1618 3.6553 -4.8300 C 0 0 0 0 0 0 7.4951 4.9203 -4.3131 C 0 0 0 0 0 0 6.8888 5.3913 -3.1289 C 0 0 0 0 0 0 7.2708 6.7653 -2.6028 C 0 0 0 0 0 0 -2.9003 8.2165 -2.2895 H 0 0 0 0 0 0 -3.3404 8.2909 -0.5830 H 0 0 0 0 0 0 -2.6085 9.6896 -1.3669 H 0 0 0 0 0 0 -0.9057 8.4943 0.0340 H 0 0 0 0 0 0 -0.4668 8.4204 -1.6694 H 0 0 0 0 0 0 -2.4453 4.6241 -0.8588 H 0 0 0 0 0 0 -2.8334 2.2094 -0.8460 H 0 0 0 0 0 0 -0.9413 0.6284 -0.5308 H 0 0 0 0 0 0 1.3528 1.4897 -0.2338 H 0 0 0 0 0 0 5.9679 5.7377 -0.8323 H 0 0 0 0 0 0 4.9130 2.6664 -2.4787 H 0 0 0 0 0 0 5.9667 1.8779 -4.5499 H 0 0 0 0 0 0 7.6267 3.3010 -5.7390 H 0 0 0 0 0 0 8.2195 5.5284 -4.8351 H 0 0 0 0 0 0 7.7721 6.6789 -1.6387 H 0 0 0 0 0 0 7.9455 7.2803 -3.2870 H 0 0 0 0 0 0 6.3829 7.3870 -2.4825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01938190 > 59.6735 > 0.000120762 > 1 > ZINC01938190-1116 $$$$ ZINC01961440 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.5399 1.6194 -1.7516 C 0 0 0 0 0 0 -0.8191 2.4041 -0.6748 C 0 0 0 0 0 0 -1.2315 2.3093 0.6682 C 0 0 0 0 0 0 -0.5578 3.0388 1.6647 C 0 0 0 0 0 0 0.5292 3.8726 1.3290 C 0 0 0 0 0 0 0.9420 3.9816 -0.0219 C 0 0 0 0 0 0 0.2654 3.2364 -1.0171 C 0 0 0 0 0 0 2.0529 4.8179 -0.3083 N 0 0 0 0 0 0 2.4154 5.4028 -1.4611 C 0 0 0 0 0 0 1.8259 5.3071 -2.5338 O 0 0 0 0 0 0 3.6360 6.3088 -1.3608 C 0 0 0 0 0 0 3.2207 7.6224 -0.8495 N 0 0 0 0 0 0 2.7752 8.5761 -1.7958 C 0 0 0 0 0 0 2.4518 9.8079 -1.5205 N 0 0 0 0 0 0 2.5511 10.1160 -0.1815 C 0 0 0 0 0 0 2.9282 9.2928 0.8501 C 0 0 0 0 0 0 3.3070 7.8964 0.4769 C 0 0 0 0 0 0 3.6392 7.0388 1.3000 O 0 0 0 0 0 0 2.8912 9.9277 2.1379 C 0 0 0 0 0 0 2.5153 11.2433 2.0369 C 0 0 0 0 0 0 2.1717 11.7138 0.3953 S 0 0 0 0 0 0 3.2169 9.2408 3.3853 C 0 0 0 0 0 0 2.3521 8.2535 3.9020 C 0 0 0 0 0 0 2.6630 7.5996 5.1103 C 0 0 0 0 0 0 3.8377 7.9368 5.8104 C 0 0 0 0 0 0 4.6991 8.9289 5.3026 C 0 0 0 0 0 0 4.3873 9.5815 4.0935 C 0 0 0 0 0 0 1.2331 4.6529 2.4284 C 0 0 0 0 0 0 -0.8407 1.2820 -2.5173 H 0 0 0 0 0 0 -2.0323 0.7404 -1.3350 H 0 0 0 0 0 0 -2.2955 2.2441 -2.2283 H 0 0 0 0 0 0 -2.0642 1.6767 0.9404 H 0 0 0 0 0 0 -0.8841 2.9538 2.6910 H 0 0 0 0 0 0 0.5709 3.2872 -2.0516 H 0 0 0 0 0 0 2.6006 5.0911 0.4966 H 0 0 0 0 0 0 4.4010 5.8406 -0.7383 H 0 0 0 0 0 0 4.0916 6.4000 -2.3484 H 0 0 0 0 0 0 2.7254 8.1936 -2.8173 H 0 0 0 0 0 0 2.4046 11.9611 2.8361 H 0 0 0 0 0 0 1.4500 7.9959 3.3669 H 0 0 0 0 0 0 2.0003 6.8405 5.4994 H 0 0 0 0 0 0 4.0777 7.4354 6.7370 H 0 0 0 0 0 0 5.5999 9.1888 5.8393 H 0 0 0 0 0 0 5.0502 10.3408 3.7047 H 0 0 0 0 0 0 2.2800 4.3569 2.5016 H 0 0 0 0 0 0 1.1899 5.7231 2.2246 H 0 0 0 0 0 0 0.7693 4.4811 3.3999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01961440 > -17.2337 > 0.000108523 > 1 > ZINC01961440-1117 $$$$ ZINC01961446 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.4683 1.5705 0.2458 C 0 0 0 0 0 0 1.0309 2.0369 0.1018 C 0 0 0 0 0 0 0.5097 2.2850 -1.1845 C 0 0 0 0 0 0 -0.8196 2.7164 -1.3476 C 0 0 0 0 0 0 -1.6516 2.9002 -0.2191 C 0 0 0 0 0 0 -1.1242 2.6612 1.0672 C 0 0 0 0 0 0 0.2078 2.2282 1.2362 C 0 0 0 0 0 0 0.7368 1.9734 2.6365 C 0 0 0 0 0 0 -2.9978 3.3475 -0.2943 N 0 0 0 0 0 0 -3.8363 3.3608 -1.3433 C 0 0 0 0 0 0 -3.5819 2.9427 -2.4695 O 0 0 0 0 0 0 -5.2327 3.8992 -1.0562 C 0 0 0 0 0 0 -6.1177 2.7947 -0.6601 N 0 0 0 0 0 0 -6.6823 2.0116 -1.6962 C 0 0 0 0 0 0 -7.5458 1.0518 -1.5233 N 0 0 0 0 0 0 -7.8685 0.8350 -0.2021 C 0 0 0 0 0 0 -7.3860 1.4869 0.9058 C 0 0 0 0 0 0 -6.4013 2.5832 0.6501 C 0 0 0 0 0 0 -5.8650 3.2372 1.5480 O 0 0 0 0 0 0 -7.9293 0.9970 2.1432 C 0 0 0 0 0 0 -8.8359 -0.0101 1.9275 C 0 0 0 0 0 0 -9.0215 -0.3916 0.2389 S 0 0 0 0 0 0 -7.5619 1.5184 3.4584 C 0 0 0 0 0 0 -6.2579 1.3360 3.9651 C 0 0 0 0 0 0 -5.9177 1.8236 5.2421 C 0 0 0 0 0 0 -6.8832 2.4899 6.0216 C 0 0 0 0 0 0 -8.1888 2.6665 5.5236 C 0 0 0 0 0 0 -8.5273 2.1787 4.2460 C 0 0 0 0 0 0 3.0434 2.2824 0.8382 H 0 0 0 0 0 0 2.5067 0.5978 0.7364 H 0 0 0 0 0 0 2.9548 1.4739 -0.7251 H 0 0 0 0 0 0 1.1272 2.1476 -2.0601 H 0 0 0 0 0 0 -1.1753 2.9055 -2.3491 H 0 0 0 0 0 0 -1.7484 2.8046 1.9374 H 0 0 0 0 0 0 1.5902 2.6188 2.8454 H 0 0 0 0 0 0 -0.0231 2.1693 3.3933 H 0 0 0 0 0 0 1.0524 0.9352 2.7417 H 0 0 0 0 0 0 -3.4074 3.6381 0.5822 H 0 0 0 0 0 0 -5.1853 4.6945 -0.3099 H 0 0 0 0 0 0 -5.6113 4.3844 -1.9576 H 0 0 0 0 0 0 -6.3332 2.2837 -2.6944 H 0 0 0 0 0 0 -9.3979 -0.5607 2.6672 H 0 0 0 0 0 0 -5.5156 0.8255 3.3692 H 0 0 0 0 0 0 -4.9160 1.6868 5.6222 H 0 0 0 0 0 0 -6.6224 2.8653 7.0006 H 0 0 0 0 0 0 -8.9306 3.1767 6.1206 H 0 0 0 0 0 0 -9.5294 2.3157 3.8662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01961446 > -15.3232 > 8.00121e-05 > 1 > ZINC01961446-1118 $$$$ ZINC01971188 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.9218 -0.4267 -0.2697 C 0 0 0 0 0 0 -2.2051 1.0541 -0.0783 C 0 0 0 0 0 0 -3.5359 1.5144 -0.1709 C 0 0 0 0 0 0 -3.8318 2.8785 0.0035 C 0 0 0 0 0 0 -2.7955 3.7914 0.2675 C 0 0 0 0 0 0 -1.4653 3.3413 0.3607 C 0 0 0 0 0 0 -1.1576 1.9685 0.1986 C 0 0 0 0 0 0 0.1701 1.4617 0.2591 N 0 0 0 0 0 0 1.2652 1.9754 0.8472 C 0 0 0 0 0 0 1.3079 3.0700 1.4044 O 0 0 0 0 0 0 2.4917 1.1499 0.7400 C 0 0 0 0 0 0 3.8244 1.4845 0.6049 C 0 0 0 0 0 0 4.6623 0.3172 0.6027 C 0 0 0 0 0 0 3.9796 -0.8632 0.7313 C 0 0 0 0 0 0 2.2718 -0.5837 0.8735 S 0 0 0 0 0 0 4.4919 -2.1397 0.7640 N 0 0 0 0 0 0 5.7920 -2.1775 0.6866 C 0 0 0 0 0 0 6.6425 -1.0507 0.5710 N 0 0 0 0 0 0 6.1489 0.2165 0.4860 C 0 0 0 0 0 0 6.8588 1.2069 0.3065 O 0 0 0 0 0 0 8.0938 -1.3177 0.5921 C 0 0 0 0 0 0 8.8808 -0.5576 1.6547 C 0 0 0 0 0 0 10.0505 0.1489 1.3010 C 0 0 0 0 0 0 10.7802 0.8481 2.2826 C 0 0 0 0 0 0 10.3477 0.8419 3.6216 C 0 0 0 0 0 0 9.1848 0.1355 3.9804 C 0 0 0 0 0 0 8.4530 -0.5646 3.0011 C 0 0 0 0 0 0 11.0511 1.5115 4.5641 F 0 0 0 0 0 0 4.3403 2.8944 0.4781 C 0 0 0 0 0 0 -1.4170 -0.8353 0.6064 H 0 0 0 0 0 0 -2.8426 -0.9921 -0.4154 H 0 0 0 0 0 0 -1.2909 -0.5848 -1.1446 H 0 0 0 0 0 0 -4.3405 0.8233 -0.3760 H 0 0 0 0 0 0 -4.8526 3.2253 -0.0676 H 0 0 0 0 0 0 -3.0171 4.8407 0.3969 H 0 0 0 0 0 0 -0.6940 4.0725 0.5500 H 0 0 0 0 0 0 0.2970 0.5418 -0.1276 H 0 0 0 0 0 0 6.3183 -3.1327 0.7128 H 0 0 0 0 0 0 8.3296 -2.3755 0.7186 H 0 0 0 0 0 0 8.4838 -1.0510 -0.3918 H 0 0 0 0 0 0 10.3901 0.1696 0.2756 H 0 0 0 0 0 0 11.6714 1.3946 2.0123 H 0 0 0 0 0 0 8.8575 0.1356 5.0095 H 0 0 0 0 0 0 7.5618 -1.1009 3.2919 H 0 0 0 0 0 0 4.8589 3.2041 1.3855 H 0 0 0 0 0 0 5.0428 2.9885 -0.3500 H 0 0 0 0 0 0 3.5478 3.6187 0.2934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01971188 > 14.6678 > 0.000110983 > 1 > ZINC01971188-1119 $$$$ ZINC01971189 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.8914 -0.2840 0.9916 C 0 0 0 0 0 0 -2.2558 1.0817 0.4334 C 0 0 0 0 0 0 -3.6174 1.4356 0.3228 C 0 0 0 0 0 0 -3.9876 2.6932 -0.1874 C 0 0 0 0 0 0 -2.9959 3.6030 -0.5946 C 0 0 0 0 0 0 -1.6356 3.2580 -0.4888 C 0 0 0 0 0 0 -1.2514 1.9994 0.0345 C 0 0 0 0 0 0 0.1062 1.5892 0.1421 N 0 0 0 0 0 0 1.2293 2.3263 0.2084 C 0 0 0 0 0 0 1.2640 3.5511 0.1110 O 0 0 0 0 0 0 2.4884 1.5565 0.3528 C 0 0 0 0 0 0 3.7659 1.7718 -0.1248 C 0 0 0 0 0 0 4.6773 0.7602 0.3346 C 0 0 0 0 0 0 4.1013 -0.1916 1.1345 C 0 0 0 0 0 0 2.4111 0.1295 1.3676 S 0 0 0 0 0 0 4.7015 -1.2799 1.7261 N 0 0 0 0 0 0 5.9796 -1.3583 1.4842 C 0 0 0 0 0 0 6.7218 -0.4560 0.6853 N 0 0 0 0 0 0 6.1406 0.6083 0.0670 C 0 0 0 0 0 0 6.7561 1.3794 -0.6715 O 0 0 0 0 0 0 8.1625 -0.7365 0.5530 C 0 0 0 0 0 0 8.9670 -0.6350 1.8482 C 0 0 0 0 0 0 9.9058 -1.6442 2.1565 C 0 0 0 0 0 0 10.6659 -1.5749 3.3403 C 0 0 0 0 0 0 10.4969 -0.4919 4.2234 C 0 0 0 0 0 0 9.5693 0.5222 3.9188 C 0 0 0 0 0 0 8.8087 0.4555 2.7364 C 0 0 0 0 0 0 7.9231 1.4418 2.4660 F 0 0 0 0 0 0 4.1604 2.9225 -1.0138 C 0 0 0 0 0 0 -1.2438 -0.1799 1.8629 H 0 0 0 0 0 0 -2.7786 -0.8363 1.3022 H 0 0 0 0 0 0 -1.3742 -0.8788 0.2384 H 0 0 0 0 0 0 -4.3886 0.7443 0.6299 H 0 0 0 0 0 0 -5.0316 2.9593 -0.2690 H 0 0 0 0 0 0 -3.2753 4.5677 -0.9920 H 0 0 0 0 0 0 -0.9019 3.9754 -0.8243 H 0 0 0 0 0 0 0.2485 0.6015 0.2692 H 0 0 0 0 0 0 6.5824 -2.1659 1.9034 H 0 0 0 0 0 0 8.2786 -1.7334 0.1254 H 0 0 0 0 0 0 8.6417 -0.0684 -0.1646 H 0 0 0 0 0 0 10.0519 -2.4786 1.4856 H 0 0 0 0 0 0 11.3823 -2.3513 3.5699 H 0 0 0 0 0 0 11.0802 -0.4354 5.1311 H 0 0 0 0 0 0 9.4379 1.3583 4.5899 H 0 0 0 0 0 0 4.7560 3.6527 -0.4657 H 0 0 0 0 0 0 4.7542 2.5847 -1.8629 H 0 0 0 0 0 0 3.3016 3.4486 -1.4287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01971189 > 19.9839 > 3.28743e-05 > 1 > ZINC01971189-1120 $$$$ ZINC01971243 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.9015 -0.4648 -0.2507 C 0 0 0 0 0 0 -2.2042 1.0111 -0.0515 C 0 0 0 0 0 0 -3.5422 1.4527 -0.1301 C 0 0 0 0 0 0 -3.8559 2.8118 0.0519 C 0 0 0 0 0 0 -2.8304 3.7385 0.3094 C 0 0 0 0 0 0 -1.4931 3.3072 0.3886 C 0 0 0 0 0 0 -1.1673 1.9395 0.2188 C 0 0 0 0 0 0 0.1679 1.4516 0.2652 N 0 0 0 0 0 0 1.2612 1.9787 0.8449 C 0 0 0 0 0 0 1.2936 3.0721 1.4053 O 0 0 0 0 0 0 2.4979 1.1705 0.7232 C 0 0 0 0 0 0 3.8246 1.5236 0.5764 C 0 0 0 0 0 0 4.6780 0.3678 0.5611 C 0 0 0 0 0 0 4.0127 -0.8223 0.6923 C 0 0 0 0 0 0 2.3028 -0.5663 0.8528 S 0 0 0 0 0 0 4.5425 -2.0921 0.7158 N 0 0 0 0 0 0 5.8422 -2.1118 0.6239 C 0 0 0 0 0 0 6.6746 -0.9733 0.4974 N 0 0 0 0 0 0 6.1647 0.2879 0.4283 C 0 0 0 0 0 0 6.8601 1.2882 0.2467 O 0 0 0 0 0 0 8.1293 -1.2147 0.5038 C 0 0 0 0 0 0 8.8911 -0.5223 1.6284 C 0 0 0 0 0 0 10.0668 0.2043 1.3439 C 0 0 0 0 0 0 10.7771 0.8386 2.3816 C 0 0 0 0 0 0 10.3182 0.7466 3.7094 C 0 0 0 0 0 0 9.1483 0.0192 3.9996 C 0 0 0 0 0 0 8.4373 -0.6154 2.9629 C 0 0 0 0 0 0 4.3208 2.9406 0.4499 C 0 0 0 0 0 0 -1.3827 -0.8690 0.6193 H 0 0 0 0 0 0 -2.8154 -1.0429 -0.3898 H 0 0 0 0 0 0 -1.2765 -0.6108 -1.1319 H 0 0 0 0 0 0 -4.3387 0.7508 -0.3301 H 0 0 0 0 0 0 -4.8822 3.1442 -0.0086 H 0 0 0 0 0 0 -3.0657 4.7841 0.4445 H 0 0 0 0 0 0 -0.7305 4.0486 0.5733 H 0 0 0 0 0 0 0.3046 0.5349 -0.1257 H 0 0 0 0 0 0 6.3832 -3.0589 0.6464 H 0 0 0 0 0 0 8.3849 -2.2744 0.5462 H 0 0 0 0 0 0 8.5202 -0.8637 -0.4529 H 0 0 0 0 0 0 10.4256 0.2891 0.3284 H 0 0 0 0 0 0 11.6723 1.4004 2.1576 H 0 0 0 0 0 0 10.8617 1.2366 4.5043 H 0 0 0 0 0 0 8.7951 -0.0494 5.0184 H 0 0 0 0 0 0 7.5412 -1.1695 3.2010 H 0 0 0 0 0 0 4.8482 3.2518 1.3518 H 0 0 0 0 0 0 5.0107 3.0474 -0.3870 H 0 0 0 0 0 0 3.5169 3.6558 0.2801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01971243 > 16.4437 > 0.000138392 > 1 > ZINC01971243-1121 $$$$ ZINC01978995 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -10.2531 9.0724 2.6460 C 0 0 0 0 0 0 -9.5941 7.7827 2.1934 C 0 0 0 0 0 0 -8.2804 7.8073 1.6824 C 0 0 0 0 0 0 -7.6603 6.6164 1.2599 C 0 0 0 0 0 0 -8.3387 5.3829 1.3481 C 0 0 0 0 0 0 -9.6620 5.3630 1.8521 C 0 0 0 0 0 0 -10.2856 6.5533 2.2749 C 0 0 0 0 0 0 -11.9011 6.4872 2.8853 Cl 0 0 0 0 0 0 -7.6457 4.2298 0.8876 N 0 0 0 0 0 0 -7.9068 2.9271 1.0979 C 0 0 0 0 0 0 -8.8325 2.5034 1.7860 O 0 0 0 0 0 0 -6.9452 1.9243 0.4511 C 0 0 0 0 0 0 -6.0967 2.5902 -0.4891 O 0 0 0 0 0 0 -4.7492 2.5348 -0.2173 C 0 0 0 0 0 0 -4.1352 3.8218 0.1491 C 0 0 0 0 0 0 -4.8039 4.8586 0.1896 O 0 0 0 0 0 0 -2.6981 3.7861 0.4827 C 0 0 0 0 0 0 -1.9961 4.9603 0.8347 C 0 0 0 0 0 0 -0.6250 4.8932 1.1503 C 0 0 0 0 0 0 0.0440 3.6546 1.1147 C 0 0 0 0 0 0 -0.6574 2.4843 0.7642 C 0 0 0 0 0 0 -2.0291 2.5444 0.4476 C 0 0 0 0 0 0 -2.6797 1.3806 0.1114 O 0 0 0 0 0 0 -4.0226 1.3863 -0.2011 C 0 0 0 0 0 0 -4.5337 0.1077 -0.6036 C 0 0 0 0 0 0 -3.9961 -1.0979 -0.2530 C 0 0 0 0 0 0 -4.8335 -2.0717 -0.8677 C 0 0 0 0 0 0 -5.8045 -1.3768 -1.5378 C 0 0 0 0 0 0 -5.6362 -0.0330 -1.3865 O 0 0 0 0 0 0 -10.5292 9.0066 3.6988 H 0 0 0 0 0 0 -9.5887 9.9277 2.5231 H 0 0 0 0 0 0 -11.1569 9.2592 2.0654 H 0 0 0 0 0 0 -7.7397 8.7397 1.6103 H 0 0 0 0 0 0 -6.6525 6.6594 0.8709 H 0 0 0 0 0 0 -10.2274 4.4463 1.9188 H 0 0 0 0 0 0 -6.7975 4.4064 0.3604 H 0 0 0 0 0 0 -7.5345 1.1707 -0.0717 H 0 0 0 0 0 0 -6.3951 1.4123 1.2429 H 0 0 0 0 0 0 -2.5075 5.9128 0.8629 H 0 0 0 0 0 0 -0.0873 5.7915 1.4194 H 0 0 0 0 0 0 1.0959 3.6015 1.3562 H 0 0 0 0 0 0 -0.1416 1.5354 0.7374 H 0 0 0 0 0 0 -3.1214 -1.2567 0.3612 H 0 0 0 0 0 0 -4.7386 -3.1473 -0.8266 H 0 0 0 0 0 0 -6.6510 -1.6673 -2.1440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 24 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC01978995 > 22.524 > 7.089e-05 > 1 > ZINC01978995-1122 $$$$ ZINC01980377 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 8.2412 -2.4990 -7.0199 C 0 0 0 0 0 0 8.5938 -1.5517 -5.8920 C 0 0 0 0 0 0 7.6708 -0.5698 -5.4776 C 0 0 0 0 0 0 7.9978 0.3076 -4.4256 C 0 0 0 0 0 0 9.2448 0.2047 -3.7752 C 0 0 0 0 0 0 10.1686 -0.7735 -4.1952 C 0 0 0 0 0 0 9.8439 -1.6518 -5.2475 C 0 0 0 0 0 0 9.5977 1.1242 -2.6956 C 0 0 0 0 0 0 10.5748 2.0843 -2.7733 C 0 0 0 0 0 0 10.7143 3.0140 -1.3077 S 0 0 0 0 0 0 9.4438 2.0904 -0.5585 C 0 0 0 0 0 0 8.9617 1.1268 -1.4068 C 0 0 0 0 0 0 7.8796 0.2507 -0.8626 C 0 0 0 0 0 0 7.2991 -0.5992 -1.5451 O 0 0 0 0 0 0 7.5778 0.4552 0.4509 N 0 0 0 0 0 0 8.1041 1.5692 1.1601 C 0 0 0 0 0 0 9.0351 2.3697 0.7246 N 0 0 0 0 0 0 6.5308 -0.3910 1.0823 C 0 0 1 0 0 0 6.5217 -1.3827 0.6246 H 0 0 0 0 0 0 6.7501 -0.6423 2.5998 C 0 0 0 0 0 0 5.1676 0.2738 0.8356 C 0 0 0 0 0 0 4.7325 1.0901 1.6449 O 0 0 0 0 0 0 4.5709 -0.0564 -0.3215 N 0 0 0 0 0 0 3.3327 0.3852 -0.8571 C 0 0 0 0 0 0 2.2934 0.9428 -0.0739 C 0 0 0 0 0 0 1.0855 1.3416 -0.6786 C 0 0 0 0 0 0 0.9014 1.1817 -2.0649 C 0 0 0 0 0 0 1.9267 0.6181 -2.8473 C 0 0 0 0 0 0 3.1352 0.2185 -2.2446 C 0 0 0 0 0 0 9.1353 -2.8131 -7.5592 H 0 0 0 0 0 0 7.7483 -3.3871 -6.6239 H 0 0 0 0 0 0 7.5691 -2.0216 -7.7336 H 0 0 0 0 0 0 6.7091 -0.4849 -5.9622 H 0 0 0 0 0 0 7.2878 1.0586 -4.1117 H 0 0 0 0 0 0 11.1277 -0.8536 -3.7047 H 0 0 0 0 0 0 10.5580 -2.4018 -5.5551 H 0 0 0 0 0 0 11.2131 2.3084 -3.6151 H 0 0 0 0 0 0 7.6579 1.7349 2.1395 H 0 0 0 0 0 0 7.7540 -1.0183 2.7985 H 0 0 0 0 0 0 6.5854 0.2355 3.2254 H 0 0 0 0 0 0 6.0508 -1.3996 2.9565 H 0 0 0 0 0 0 5.1316 -0.6356 -0.9339 H 0 0 0 0 0 0 2.3986 1.0687 0.9934 H 0 0 0 0 0 0 0.2989 1.7696 -0.0744 H 0 0 0 0 0 0 -0.0261 1.4890 -2.5265 H 0 0 0 0 0 0 1.7866 0.4921 -3.9111 H 0 0 0 0 0 0 3.9124 -0.2114 -2.8604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01980377 > 18_S_15_21_20_19 > -0.118903 > 0.000125095 > 1 > 18_S_15_21_20_19 > 18_S_15_21_20_19 > ZINC01980377-1123 $$$$ ZINC01980451 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.9592 11.4860 -2.4910 C 0 0 0 0 0 0 -0.1012 10.3005 -2.8814 C 0 0 0 0 0 0 -0.4167 9.0107 -2.4101 C 0 0 0 0 0 0 0.3845 7.9104 -2.7705 C 0 0 0 0 0 0 1.5139 8.0866 -3.5974 C 0 0 0 0 0 0 1.8225 9.3824 -4.0757 C 0 0 0 0 0 0 1.0204 10.4821 -3.7148 C 0 0 0 0 0 0 2.2613 6.9264 -3.9300 N 0 0 0 0 0 0 3.5214 6.8239 -4.3834 C 0 0 0 0 0 0 4.2929 7.7678 -4.5410 O 0 0 0 0 0 0 4.0152 5.3897 -4.6282 C 0 0 1 0 0 0 3.1708 4.7880 -4.9714 H 0 0 0 0 0 0 5.0438 5.3534 -5.7919 C 0 0 0 0 0 0 4.5425 4.8553 -3.3453 N 0 0 0 0 0 0 5.8657 5.1821 -2.9410 C 0 0 0 0 0 0 6.4455 4.7682 -1.8502 N 0 0 0 0 0 0 5.6281 4.0056 -1.0489 C 0 0 0 0 0 0 4.3117 3.6798 -1.2530 C 0 0 0 0 0 0 3.6843 4.2234 -2.4960 C 0 0 0 0 0 0 2.4793 4.1115 -2.7417 O 0 0 0 0 0 0 3.7490 2.8727 -0.2049 C 0 0 0 0 0 0 4.6703 2.6199 0.7802 C 0 0 0 0 0 0 6.2213 3.3358 0.4435 S 0 0 0 0 0 0 2.3667 2.3964 -0.1948 C 0 0 0 0 0 0 1.4871 2.8217 0.8221 C 0 0 0 0 0 0 0.1578 2.3560 0.8528 C 0 0 0 0 0 0 -0.2960 1.4568 -0.1316 C 0 0 0 0 0 0 0.5808 1.0224 -1.1445 C 0 0 0 0 0 0 1.9099 1.4885 -1.1734 C 0 0 0 0 0 0 -1.9910 11.1802 -2.3155 H 0 0 0 0 0 0 -0.5757 11.9428 -1.5785 H 0 0 0 0 0 0 -0.9619 12.2404 -3.2783 H 0 0 0 0 0 0 -1.2733 8.8587 -1.7694 H 0 0 0 0 0 0 0.1264 6.9293 -2.3979 H 0 0 0 0 0 0 2.6673 9.5560 -4.7254 H 0 0 0 0 0 0 1.2729 11.4656 -4.0839 H 0 0 0 0 0 0 1.8132 6.0429 -3.7219 H 0 0 0 0 0 0 4.5506 5.6008 -6.7328 H 0 0 0 0 0 0 5.8624 6.0660 -5.6862 H 0 0 0 0 0 0 5.4733 4.3583 -5.9100 H 0 0 0 0 0 0 6.3969 5.8436 -3.6240 H 0 0 0 0 0 0 4.5290 2.0451 1.6834 H 0 0 0 0 0 0 1.8322 3.5127 1.5776 H 0 0 0 0 0 0 -0.5131 2.6895 1.6309 H 0 0 0 0 0 0 -1.3157 1.1002 -0.1098 H 0 0 0 0 0 0 0.2349 0.3327 -1.9004 H 0 0 0 0 0 0 2.5793 1.1533 -1.9519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01980451 > 11_R_14_9_13_12 > -0.232379 > 8.85593e-05 > 1 > 11_R_14_9_13_12 > 11_R_14_9_13_12 > ZINC01980451-1124 $$$$ ZINC01980523 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.5045 1.6994 -2.4751 C 0 0 0 0 0 0 -1.6558 1.2161 -1.6063 C 0 0 0 0 0 0 -2.8809 0.8751 -2.2176 C 0 0 0 0 0 0 -3.9617 0.4176 -1.4414 C 0 0 0 0 0 0 -3.8240 0.3016 -0.0466 C 0 0 0 0 0 0 -2.6061 0.6400 0.5721 C 0 0 0 0 0 0 -1.5103 1.0909 -0.2019 C 0 0 0 0 0 0 -0.2703 1.4674 0.3776 N 0 0 0 0 0 0 0.2970 1.0574 1.5239 C 0 0 0 0 0 0 -0.1928 0.2363 2.2963 O 0 0 0 0 0 0 1.6994 1.6267 1.7988 C 0 0 1 0 0 0 1.7175 2.6664 1.4648 H 0 0 0 0 0 0 1.9832 1.6829 3.3256 C 0 0 0 0 0 0 2.6838 0.8231 1.0238 N 0 0 0 0 0 0 3.2038 -0.3789 1.5777 C 0 0 0 0 0 0 4.0520 -1.1761 0.9920 N 0 0 0 0 0 0 4.3625 -0.8007 -0.2941 C 0 0 0 0 0 0 3.8846 0.2748 -0.9963 C 0 0 0 0 0 0 2.9265 1.1633 -0.2740 C 0 0 0 0 0 0 2.3760 2.1270 -0.8154 O 0 0 0 0 0 0 4.3708 0.3455 -2.3460 C 0 0 0 0 0 0 5.2315 -0.6863 -2.6227 C 0 0 0 0 0 0 5.4573 -1.7480 -1.2604 S 0 0 0 0 0 0 3.9659 1.3807 -3.2939 C 0 0 0 0 0 0 3.1346 1.0455 -4.3824 C 0 0 0 0 0 0 2.7365 2.0353 -5.3022 C 0 0 0 0 0 0 3.1736 3.3643 -5.1392 C 0 0 0 0 0 0 4.0103 3.7017 -4.0575 C 0 0 0 0 0 0 4.4078 2.7110 -3.1383 C 0 0 0 0 0 0 0.3432 1.0176 -2.3996 H 0 0 0 0 0 0 -0.7915 1.7550 -3.5253 H 0 0 0 0 0 0 -0.1769 2.6931 -2.1685 H 0 0 0 0 0 0 -2.9992 0.9609 -3.2880 H 0 0 0 0 0 0 -4.8969 0.1572 -1.9158 H 0 0 0 0 0 0 -4.6530 -0.0453 0.5528 H 0 0 0 0 0 0 -2.5332 0.5525 1.6461 H 0 0 0 0 0 0 0.3244 2.0398 -0.2089 H 0 0 0 0 0 0 1.3322 2.4200 3.7976 H 0 0 0 0 0 0 1.7981 0.7435 3.8478 H 0 0 0 0 0 0 3.0095 1.9897 3.5283 H 0 0 0 0 0 0 2.8304 -0.6206 2.5714 H 0 0 0 0 0 0 5.7465 -0.8856 -3.5508 H 0 0 0 0 0 0 2.7964 0.0270 -4.5072 H 0 0 0 0 0 0 2.0959 1.7748 -6.1322 H 0 0 0 0 0 0 2.8682 4.1245 -5.8436 H 0 0 0 0 0 0 4.3460 4.7206 -3.9306 H 0 0 0 0 0 0 5.0458 2.9731 -2.3070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01980523 > 11_R_14_9_13_12 > -3.44221 > 0.000105641 > 1 > 11_R_14_9_13_12 > 11_R_14_9_13_12 > ZINC01980523-1125 $$$$ ZINC01986879 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.4078 -0.3185 0.3466 C 0 0 0 0 0 0 2.3569 1.0983 0.4120 O 0 0 0 0 0 0 1.1242 1.7166 0.3745 C 0 0 0 0 0 0 -0.1030 1.0130 0.2945 C 0 0 0 0 0 0 -1.3267 1.7060 0.2613 C 0 0 0 0 0 0 -1.3438 3.1157 0.3044 C 0 0 0 0 0 0 -0.1246 3.8196 0.3847 C 0 0 0 0 0 0 1.1132 3.1299 0.4194 C 0 0 0 0 0 0 2.3371 3.7625 0.4984 O 0 0 0 0 0 0 2.3687 5.1815 0.5052 C 0 0 0 0 0 0 -2.6090 3.8765 0.2883 C 0 0 0 0 0 0 -3.7921 3.3533 0.6734 C 0 0 0 0 0 0 -5.0457 4.1115 0.5682 C 0 0 0 0 0 0 -6.1066 3.4155 0.7382 N 0 0 0 0 0 0 -7.3472 3.8268 0.3993 C 0 0 0 0 0 0 -8.3173 3.5157 1.2678 N 0 0 0 0 0 0 -8.2349 3.0278 2.1434 H 0 0 0 0 0 0 -9.4178 3.9920 0.6755 C 0 0 0 0 0 0 -9.1855 4.5661 -0.5024 N 0 0 0 0 0 0 -7.8218 4.4354 -0.6960 N 0 0 0 0 0 0 -4.8891 5.5708 0.2836 C 0 0 0 0 0 0 -5.8967 6.5474 0.4861 C 0 0 0 0 0 0 -5.6517 7.9074 0.2239 C 0 0 0 0 0 0 -4.3863 8.3212 -0.2247 C 0 0 0 0 0 0 -3.3615 7.3729 -0.3873 C 0 0 0 0 0 0 -3.6020 6.0102 -0.1215 C 0 0 0 0 0 0 -2.5406 5.1421 -0.2498 O 0 0 0 0 0 0 -6.8980 9.0723 0.4742 Cl 0 0 0 0 0 0 1.9758 -0.6908 -0.5832 H 0 0 0 0 0 0 3.4483 -0.6414 0.3781 H 0 0 0 0 0 0 1.8957 -0.7755 1.1943 H 0 0 0 0 0 0 -0.1328 -0.0645 0.2544 H 0 0 0 0 0 0 -2.2422 1.1388 0.1868 H 0 0 0 0 0 0 -0.1593 4.8968 0.4237 H 0 0 0 0 0 0 1.8541 5.5874 1.3770 H 0 0 0 0 0 0 3.4049 5.5166 0.5495 H 0 0 0 0 0 0 1.9276 5.5950 -0.4028 H 0 0 0 0 0 0 -3.8789 2.3506 1.0636 H 0 0 0 0 0 0 -10.4061 3.9169 1.1058 H 0 0 0 0 0 0 -6.8740 6.2825 0.8557 H 0 0 0 0 0 0 -4.1996 9.3661 -0.4254 H 0 0 0 0 0 0 -2.3808 7.6913 -0.7088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC01986879 > 4.20858 > 7.53752e-05 > 1 > ZINC01986879-1126 $$$$ ZINC01986982 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.6197 6.4256 -4.5048 C 0 0 0 0 0 0 -2.6744 7.6291 -3.5742 C 0 0 0 0 0 0 -3.1012 8.8646 -4.1088 C 0 0 0 0 0 0 -3.1678 10.0130 -3.2999 C 0 0 0 0 0 0 -2.8129 9.9355 -1.9426 C 0 0 0 0 0 0 -2.3875 8.7096 -1.3984 C 0 0 0 0 0 0 -2.3040 7.5464 -2.2018 C 0 0 0 0 0 0 -1.8475 6.2569 -1.5702 C 0 0 0 0 0 0 -2.4291 5.1970 -1.7926 O 0 0 0 0 0 0 -0.7390 6.3926 -0.8253 N 0 0 0 0 0 0 -0.0495 5.4157 -0.0592 C 0 0 0 0 0 0 1.2259 5.6832 0.5237 C 0 0 0 0 0 0 1.5121 4.4991 1.1501 C 0 0 0 0 0 0 0.4531 3.6224 0.9730 N 0 0 0 0 0 0 -0.5002 4.1983 0.2078 N 0 0 0 0 0 0 0.2701 2.2988 1.4440 C 0 0 0 0 0 0 0.6479 1.9381 2.7568 C 0 0 0 0 0 0 0.4633 0.6178 3.2123 C 0 0 0 0 0 0 -0.1087 -0.3480 2.3622 C 0 0 0 0 0 0 -0.5021 0.0083 1.0580 C 0 0 0 0 0 0 -0.3165 1.3280 0.6018 C 0 0 0 0 0 0 3.0348 4.2144 2.0074 S 0 0 0 0 0 0 3.7696 2.7585 1.2134 C 0 0 0 0 0 0 2.0006 6.8678 0.4514 C 0 0 0 0 0 0 2.6248 7.8395 0.3867 N 0 0 0 0 0 0 -3.3954 5.7064 -4.2390 H 0 0 0 0 0 0 -2.7763 6.7146 -5.5442 H 0 0 0 0 0 0 -1.6523 5.9267 -4.4438 H 0 0 0 0 0 0 -3.3843 8.9389 -5.1492 H 0 0 0 0 0 0 -3.4988 10.9517 -3.7204 H 0 0 0 0 0 0 -2.8756 10.8147 -1.3174 H 0 0 0 0 0 0 -2.1422 8.6675 -0.3467 H 0 0 0 0 0 0 -0.3486 7.3210 -0.8374 H 0 0 0 0 0 0 1.0754 2.6714 3.4247 H 0 0 0 0 0 0 0.7550 0.3477 4.2170 H 0 0 0 0 0 0 -0.2548 -1.3598 2.7131 H 0 0 0 0 0 0 -0.9522 -0.7277 0.4074 H 0 0 0 0 0 0 -0.6289 1.5988 -0.3973 H 0 0 0 0 0 0 3.1356 1.8809 1.3371 H 0 0 0 0 0 0 3.9080 2.9370 0.1469 H 0 0 0 0 0 0 4.7424 2.5417 1.6550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 3 0 0 0 M END > ZINC01986982 > 26.9695 > 5.35216e-05 > 1 > ZINC01986982-1127 $$$$ ZINC02005456 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.1690 -3.7712 -5.5936 C 0 0 0 0 0 0 -0.6653 -3.2969 -4.3534 O 0 0 0 0 0 0 -1.8117 -4.0162 -3.9152 C 0 0 0 0 0 0 -2.3031 -3.4668 -2.5909 C 0 0 0 0 0 0 -3.3700 -3.9619 -1.9231 C 0 0 0 0 0 0 -3.7633 -3.3571 -0.6567 C 0 0 0 0 0 0 -4.7195 -3.7262 0.0276 O 0 0 0 0 0 0 -2.9735 -2.2466 -0.1754 N 0 0 0 0 0 0 -1.8857 -1.7825 -0.8933 C 0 0 0 0 0 0 -1.5656 -2.3963 -2.1038 N 0 0 0 0 0 0 -0.8005 -2.0873 -2.6952 H 0 0 0 0 0 0 -1.3580 -0.7452 -0.1790 C 0 0 0 0 0 0 -2.1992 -0.6332 0.9667 C 0 0 0 0 0 0 -3.1681 -1.5392 0.9686 N 0 0 0 0 0 0 -0.1867 0.0913 -0.4986 C 0 0 0 0 0 0 -0.1444 1.4463 -0.1013 C 0 0 0 0 0 0 0.9673 2.2578 -0.4008 C 0 0 0 0 0 0 2.0666 1.7209 -1.1055 C 0 0 0 0 0 0 2.0358 0.3707 -1.4998 C 0 0 0 0 0 0 0.9219 -0.4358 -1.1985 C 0 0 0 0 0 0 3.5000 2.6817 -1.5184 S 0 0 0 0 0 0 3.1581 4.2776 -0.8521 C 0 0 0 0 0 0 2.5016 5.2418 -1.6416 C 0 0 0 0 0 0 2.2211 6.5143 -1.1058 C 0 0 0 0 0 0 2.6003 6.8215 0.2163 C 0 0 0 0 0 0 3.2623 5.8572 1.0024 C 0 0 0 0 0 0 3.5433 4.5844 0.4675 C 0 0 0 0 0 0 0.1306 -4.8179 -5.5254 H 0 0 0 0 0 0 -0.9158 -3.6714 -6.3826 H 0 0 0 0 0 0 0.7061 -3.1902 -5.8849 H 0 0 0 0 0 0 -1.5709 -5.0739 -3.7945 H 0 0 0 0 0 0 -2.6130 -3.9377 -4.6522 H 0 0 0 0 0 0 -3.9371 -4.7943 -2.3110 H 0 0 0 0 0 0 -2.1337 0.0628 1.7904 H 0 0 0 0 0 0 -0.9758 1.8821 0.4333 H 0 0 0 0 0 0 0.9497 3.2874 -0.0797 H 0 0 0 0 0 0 2.8752 -0.0502 -2.0338 H 0 0 0 0 0 0 0.9364 -1.4725 -1.5005 H 0 0 0 0 0 0 2.2127 5.0037 -2.6549 H 0 0 0 0 0 0 1.7169 7.2545 -1.7101 H 0 0 0 0 0 0 2.3865 7.7984 0.6265 H 0 0 0 0 0 0 3.5566 6.0933 2.0148 H 0 0 0 0 0 0 4.0511 3.8433 1.0675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02005456 > 18.5669 > 6.34704e-05 > 1 > ZINC02005456-1128 $$$$ ZINC02057665 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.7226 3.5336 -1.9563 C 0 0 0 0 0 0 3.4706 3.7362 -0.4581 C 0 0 0 0 0 0 2.0774 4.0470 -0.1926 N 0 0 0 0 0 0 1.0610 3.1243 0.0741 C 0 0 0 0 0 0 1.1097 1.7164 0.1490 C 0 0 0 0 0 0 -0.0549 0.9827 0.4404 C 0 0 0 0 0 0 -1.2715 1.6547 0.6573 C 0 0 0 0 0 0 -1.3233 3.0597 0.5802 C 0 0 0 0 0 0 -0.1657 3.8173 0.2874 C 0 0 0 0 0 0 0.1181 5.2163 0.1326 C 0 0 0 0 0 0 1.5058 5.3226 -0.1677 C 0 0 0 0 0 0 2.0943 6.5850 -0.3829 C 0 0 0 0 0 0 1.3137 7.7519 -0.3057 C 0 0 0 0 0 0 -0.0643 7.6667 -0.0183 C 0 0 0 0 0 0 -0.6464 6.4029 0.2093 C 0 0 0 0 0 0 -0.8380 8.7644 0.0508 N 0 0 0 0 0 0 -0.7140 10.2391 -0.8312 S 0 0 0 0 0 0 -2.0389 10.8608 -0.7009 O 0 0 0 0 0 0 0.5032 10.9059 -0.3466 O 0 0 0 0 0 0 -0.4828 9.6956 -2.5238 C 0 0 0 0 0 0 0.7924 9.7658 -3.1197 C 0 0 0 0 0 0 0.9671 9.3176 -4.4452 C 0 0 0 0 0 0 -0.1296 8.8040 -5.1660 C 0 0 0 0 0 0 -1.4033 8.7381 -4.5664 C 0 0 0 0 0 0 -1.5825 9.1850 -3.2410 C 0 0 0 0 0 0 0.0407 8.3738 -6.4369 F 0 0 0 0 0 0 3.4705 4.4315 -2.5213 H 0 0 0 0 0 0 4.7697 3.3000 -2.1482 H 0 0 0 0 0 0 3.1193 2.7137 -2.3473 H 0 0 0 0 0 0 4.0931 4.5430 -0.0709 H 0 0 0 0 0 0 3.7465 2.8417 0.1006 H 0 0 0 0 0 0 2.0395 1.1938 -0.0178 H 0 0 0 0 0 0 -0.0147 -0.0954 0.4977 H 0 0 0 0 0 0 -2.1666 1.0931 0.8817 H 0 0 0 0 0 0 -2.2611 3.5685 0.7458 H 0 0 0 0 0 0 3.1477 6.6649 -0.6043 H 0 0 0 0 0 0 1.7902 8.7094 -0.4558 H 0 0 0 0 0 0 -1.6987 6.3192 0.4357 H 0 0 0 0 0 0 -1.7430 8.6488 0.4758 H 0 0 0 0 0 0 1.6262 10.1612 -2.5581 H 0 0 0 0 0 0 1.9396 9.3657 -4.9127 H 0 0 0 0 0 0 -2.2386 8.3443 -5.1265 H 0 0 0 0 0 0 -2.5532 9.1405 -2.7690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02057665 > -5.56552 > 9.81871e-05 > 1 > ZINC02057665-1129 $$$$ ZINC02059597 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -8.0548 3.1212 0.1731 C 0 0 0 0 0 0 -7.1761 4.2386 -0.1646 N 0 0 0 0 0 0 -7.8772 5.4487 -0.5874 C 0 0 0 0 0 0 -5.8214 4.1609 -0.0869 C 0 0 0 0 0 0 -5.1917 3.1007 0.6078 C 0 0 0 0 0 0 -3.7882 3.0195 0.6862 C 0 0 0 0 0 0 -2.9792 3.9909 0.0630 C 0 0 0 0 0 0 -3.5958 5.0571 -0.6181 C 0 0 0 0 0 0 -4.9996 5.1392 -0.6959 C 0 0 0 0 0 0 -1.5146 3.9320 0.1453 C 0 0 0 0 0 0 -0.6984 2.8856 -0.1150 C 0 0 0 0 0 0 -0.9636 1.5743 -0.6705 C 0 0 0 0 0 0 -2.0691 1.1313 -1.2928 C 0 0 0 0 0 0 0.1991 0.8705 -0.5473 N 0 0 0 0 0 0 0.4703 0.1121 -1.1594 H 0 0 0 0 0 0 1.2060 1.7022 -0.0829 N 0 0 0 0 0 0 0.7283 2.9381 0.1842 C 0 0 0 0 0 0 1.3710 3.8999 0.6067 O 0 0 0 0 0 0 2.5448 1.2350 -0.0298 C 0 0 0 0 0 0 2.8455 0.0106 -0.4793 N 0 0 0 0 0 0 4.2083 -0.3005 -0.3627 C 0 0 0 0 0 0 4.9264 0.7363 0.1889 C 0 0 0 0 0 0 3.9376 2.1182 0.5795 S 0 0 0 0 0 0 4.7057 -1.6087 -0.8131 C 0 0 0 0 0 0 6.0868 -1.8099 -1.0374 C 0 0 0 0 0 0 6.5705 -3.0634 -1.4619 C 0 0 0 0 0 0 5.6771 -4.1317 -1.6648 C 0 0 0 0 0 0 4.3001 -3.9446 -1.4428 C 0 0 0 0 0 0 3.8184 -2.6903 -1.0191 C 0 0 0 0 0 0 -8.1339 3.0122 1.2554 H 0 0 0 0 0 0 -9.0609 3.2557 -0.2260 H 0 0 0 0 0 0 -7.6711 2.1876 -0.2405 H 0 0 0 0 0 0 -7.8171 5.5656 -1.6702 H 0 0 0 0 0 0 -8.9316 5.4306 -0.3091 H 0 0 0 0 0 0 -7.4406 6.3326 -0.1203 H 0 0 0 0 0 0 -5.7721 2.3384 1.1034 H 0 0 0 0 0 0 -3.3317 2.2049 1.2293 H 0 0 0 0 0 0 -2.9918 5.8161 -1.0932 H 0 0 0 0 0 0 -5.4295 5.9645 -1.2415 H 0 0 0 0 0 0 -1.0623 4.8178 0.5709 H 0 0 0 0 0 0 -2.1181 0.1324 -1.7007 H 0 0 0 0 0 0 -2.9404 1.7530 -1.4307 H 0 0 0 0 0 0 5.9835 0.7703 0.3990 H 0 0 0 0 0 0 6.7866 -1.0009 -0.8935 H 0 0 0 0 0 0 7.6279 -3.2047 -1.6333 H 0 0 0 0 0 0 6.0473 -5.0935 -1.9901 H 0 0 0 0 0 0 3.6116 -4.7631 -1.5959 H 0 0 0 0 0 0 2.7596 -2.5628 -0.8477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02059597 > 33.5733 > 3.31829e-05 > 1 > ZINC02059597-1130 $$$$ ZINC02062109 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -7.0143 -4.3667 2.5901 C 0 0 0 0 0 0 -7.2415 -3.2155 1.6034 C 0 0 0 0 0 0 -6.0096 -2.3119 1.4578 C 0 0 0 0 0 0 -6.3165 -0.9617 0.2811 S 0 0 0 0 0 0 -4.7568 -0.0967 0.2621 C 0 0 0 0 0 0 -4.6792 0.9099 -0.6067 N 0 0 0 0 0 0 -3.5020 1.5660 -0.5997 C 0 0 0 0 0 0 -2.4453 1.1753 0.2559 C 0 0 0 0 0 0 -2.6255 0.1357 1.1101 N 0 0 0 0 0 0 -3.8045 -0.5070 1.1156 N 0 0 0 0 0 0 -1.1383 1.8593 0.2468 C 0 0 0 0 0 0 0.0683 1.1312 0.3618 C 0 0 0 0 0 0 1.3148 1.7839 0.3034 C 0 0 0 0 0 0 1.3691 3.1785 0.1265 C 0 0 0 0 0 0 0.1771 3.9180 0.0198 C 0 0 0 0 0 0 -1.0700 3.2656 0.0844 C 0 0 0 0 0 0 -2.1953 4.0014 0.0354 N 0 0 0 0 0 0 -3.1216 3.8649 -1.0870 C 0 0 2 0 0 0 -4.0867 4.2292 -0.7286 H 0 0 0 0 0 0 -3.3579 2.5578 -1.5380 O 0 0 0 0 0 0 -2.6860 4.7094 -2.2846 C 0 0 0 0 0 0 -2.1141 5.9878 -2.0841 C 0 0 0 0 0 0 -1.7275 6.7868 -3.1778 C 0 0 0 0 0 0 -1.9177 6.3209 -4.4915 C 0 0 0 0 0 0 -2.4987 5.0579 -4.7076 C 0 0 0 0 0 0 -2.8840 4.2606 -3.6121 C 0 0 0 0 0 0 -6.7790 -3.9921 3.5868 H 0 0 0 0 0 0 -7.9053 -4.9898 2.6719 H 0 0 0 0 0 0 -6.1912 -5.0057 2.2688 H 0 0 0 0 0 0 -8.0936 -2.6198 1.9335 H 0 0 0 0 0 0 -7.5113 -3.6237 0.6284 H 0 0 0 0 0 0 -5.1542 -2.8936 1.1116 H 0 0 0 0 0 0 -5.7404 -1.8845 2.4246 H 0 0 0 0 0 0 0.0382 0.0578 0.4840 H 0 0 0 0 0 0 2.2285 1.2128 0.3869 H 0 0 0 0 0 0 2.3233 3.6825 0.0750 H 0 0 0 0 0 0 0.2231 4.9897 -0.1107 H 0 0 0 0 0 0 -2.6653 4.0306 0.9295 H 0 0 0 0 0 0 -1.9658 6.3617 -1.0818 H 0 0 0 0 0 0 -1.2865 7.7582 -3.0077 H 0 0 0 0 0 0 -1.6223 6.9322 -5.3318 H 0 0 0 0 0 0 -2.6517 4.6989 -5.7150 H 0 0 0 0 0 0 -3.3343 3.2978 -3.8054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02062109 > 18_R_20_17_21_19 > 30.1502 > 0.000109118 > 1 > 18_R_20_17_21_19 > 18_R_20_17_21_19 > ZINC02062109-1131 $$$$ ZINC02062110 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -9.5044 5.4037 -2.3996 C 0 0 0 0 0 0 -8.5684 6.1712 -1.4588 C 0 0 0 0 0 0 -7.2049 5.4862 -1.2956 C 0 0 0 0 0 0 -6.1250 6.4235 -0.1743 S 0 0 0 0 0 0 -4.6496 5.4227 -0.1239 C 0 0 0 0 0 0 -3.7065 5.8478 0.7151 N 0 0 0 0 0 0 -2.5902 5.0929 0.7316 C 0 0 0 0 0 0 -2.4720 3.9339 -0.0710 C 0 0 0 0 0 0 -3.4906 3.5862 -0.8983 N 0 0 0 0 0 0 -4.5958 4.3481 -0.9278 N 0 0 0 0 0 0 -1.2720 3.0766 -0.0344 C 0 0 0 0 0 0 -1.3791 1.6675 -0.0812 C 0 0 0 0 0 0 -0.2338 0.8524 0.0034 C 0 0 0 0 0 0 1.0373 1.4398 0.1383 C 0 0 0 0 0 0 1.1610 2.8407 0.1769 C 0 0 0 0 0 0 0.0157 3.6562 0.0861 C 0 0 0 0 0 0 0.1655 4.9931 0.0698 N 0 0 0 0 0 0 -0.3614 5.8113 1.1603 C 0 0 1 0 0 0 -0.4756 6.8187 0.7546 H 0 0 0 0 0 0 -1.6295 5.4553 1.6430 O 0 0 0 0 0 0 0.6020 5.8600 2.3463 C 0 0 0 0 0 0 0.1268 5.8987 3.6787 C 0 0 0 0 0 0 1.0243 5.9661 4.7625 C 0 0 0 0 0 0 2.4111 6.0052 4.5289 C 0 0 0 0 0 0 2.8982 5.9818 3.2093 C 0 0 0 0 0 0 1.9987 5.9149 2.1275 C 0 0 0 0 0 0 -9.0751 5.3149 -3.3981 H 0 0 0 0 0 0 -9.7001 4.3974 -2.0278 H 0 0 0 0 0 0 -10.4633 5.9140 -2.4952 H 0 0 0 0 0 0 -9.0435 6.2747 -0.4823 H 0 0 0 0 0 0 -8.4247 7.1834 -1.8391 H 0 0 0 0 0 0 -6.7128 5.3924 -2.2646 H 0 0 0 0 0 0 -7.3344 4.4781 -0.8994 H 0 0 0 0 0 0 -2.3520 1.2055 -0.1706 H 0 0 0 0 0 0 -0.3325 -0.2235 -0.0277 H 0 0 0 0 0 0 1.9179 0.8181 0.2098 H 0 0 0 0 0 0 2.1397 3.2880 0.2753 H 0 0 0 0 0 0 -0.0303 5.3828 -0.8418 H 0 0 0 0 0 0 -0.9334 5.8768 3.8851 H 0 0 0 0 0 0 0.6459 5.9896 5.7741 H 0 0 0 0 0 0 3.0991 6.0569 5.3602 H 0 0 0 0 0 0 3.9622 6.0168 3.0256 H 0 0 0 0 0 0 2.3883 5.9025 1.1203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02062110 > 18_S_20_17_21_19 > 30.1505 > 7.24828e-05 > 1 > 18_S_20_17_21_19 > 18_S_20_17_21_19 > ZINC02062110-1132 $$$$ ZINC02073583 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.2849 2.6710 -1.9287 C 0 0 0 0 0 0 -0.6916 1.6226 -1.1966 C 0 0 0 0 0 0 0.0565 1.0687 -0.0029 C 0 0 0 0 0 0 -0.8703 1.3138 1.5391 S 0 0 0 0 0 0 0.2304 0.6362 2.7675 C 0 0 0 0 0 0 -0.1655 0.7913 4.0297 N 0 0 0 0 0 0 0.6659 0.2585 4.9464 C 0 0 0 0 0 0 1.8675 -0.3837 4.5683 C 0 0 0 0 0 0 2.1813 -0.4936 3.2521 N 0 0 0 0 0 0 1.3441 0.0209 2.3369 N 0 0 0 0 0 0 2.8089 -0.9316 5.5636 C 0 0 0 0 0 0 4.2062 -0.7951 5.3943 C 0 0 0 0 0 0 5.1039 -1.2798 6.3648 C 0 0 0 0 0 0 4.6126 -1.9099 7.5224 C 0 0 0 0 0 0 3.2257 -2.0610 7.7018 C 0 0 0 0 0 0 2.3271 -1.5779 6.7300 C 0 0 0 0 0 0 1.0095 -1.7829 6.9109 N 0 0 0 0 0 0 0.0757 -0.6658 7.0481 C 0 0 2 0 0 0 -0.8989 -1.0386 6.7247 H 0 0 0 0 0 0 0.3320 0.4641 6.2614 O 0 0 0 0 0 0 0.0035 -0.1892 8.4859 C 0 0 0 0 0 0 1.0716 0.5433 9.0500 C 0 0 0 0 0 0 1.0128 0.9789 10.3883 C 0 0 0 0 0 0 -0.1170 0.6822 11.1744 C 0 0 0 0 0 0 -1.1842 -0.0509 10.6200 C 0 0 0 0 0 0 -1.1251 -0.4869 9.2822 C 0 0 0 0 0 0 -2.1591 -1.1953 8.7676 F 0 0 0 0 0 0 0.6320 3.1953 -1.7007 H 0 0 0 0 0 0 -0.8671 3.0217 -2.7684 H 0 0 0 0 0 0 -1.6173 1.1255 -1.4505 H 0 0 0 0 0 0 0.2362 0.0041 -0.1573 H 0 0 0 0 0 0 1.0296 1.5537 0.0862 H 0 0 0 0 0 0 4.5947 -0.3039 4.5134 H 0 0 0 0 0 0 6.1690 -1.1641 6.2217 H 0 0 0 0 0 0 5.2976 -2.2815 8.2708 H 0 0 0 0 0 0 2.8519 -2.5516 8.5895 H 0 0 0 0 0 0 0.6576 -2.5131 6.3065 H 0 0 0 0 0 0 1.9390 0.7705 8.4476 H 0 0 0 0 0 0 1.8343 1.5405 10.8098 H 0 0 0 0 0 0 -0.1657 1.0154 12.2008 H 0 0 0 0 0 0 -2.0525 -0.2828 11.2184 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC02073583 > 18_R_20_17_21_19 > 34.3393 > 9.94991e-05 > 1 > 18_R_20_17_21_19 > 18_R_20_17_21_19 > ZINC02073583-1133 $$$$ ZINC02086821 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.6279 -5.2699 -0.1599 C 0 0 0 0 0 0 4.1020 -3.8211 0.0028 C 0 0 0 0 0 0 2.9582 -2.8074 -0.1365 C 0 0 0 0 0 0 3.5577 -1.1036 0.0631 S 0 0 0 0 0 0 2.0656 -0.1424 -0.1038 C 0 0 0 0 0 0 2.2153 1.1671 0.0905 N 0 0 0 0 0 0 1.0855 1.8992 -0.0434 C 0 0 0 0 0 0 -0.1360 1.2639 -0.3730 C 0 0 0 0 0 0 -0.1963 -0.0788 -0.5364 N 0 0 0 0 0 0 0.9336 -0.7929 -0.4145 N 0 0 0 0 0 0 -1.3309 1.9343 -0.4215 O 0 0 0 0 0 0 -1.4885 2.9296 -1.3940 C 0 0 2 0 0 0 -1.6948 2.4046 -2.3293 H 0 0 0 0 0 0 -0.3391 3.7883 -1.6466 N 0 0 0 0 0 0 0.4106 4.2486 -0.6283 C 0 0 0 0 0 0 1.1735 3.3573 0.1683 C 0 0 0 0 0 0 1.9952 3.8941 1.1858 C 0 0 0 0 0 0 2.0457 5.2822 1.4193 C 0 0 0 0 0 0 1.2700 6.1539 0.6335 C 0 0 0 0 0 0 0.4560 5.6368 -0.3909 C 0 0 0 0 0 0 -2.6875 3.7658 -0.9927 C 0 0 0 0 0 0 -2.9117 4.1130 0.3580 C 0 0 0 0 0 0 -4.0134 4.9145 0.7158 C 0 0 0 0 0 0 -4.8950 5.3825 -0.2771 C 0 0 0 0 0 0 -4.6704 5.0526 -1.6273 C 0 0 0 0 0 0 -3.5676 4.2511 -1.9831 C 0 0 0 0 0 0 2.8836 -5.5290 0.5938 H 0 0 0 0 0 0 3.1815 -5.4317 -1.1416 H 0 0 0 0 0 0 4.4610 -5.9656 -0.0559 H 0 0 0 0 0 0 4.8712 -3.6073 -0.7404 H 0 0 0 0 0 0 4.5760 -3.7039 0.9782 H 0 0 0 0 0 0 2.1895 -3.0009 0.6130 H 0 0 0 0 0 0 2.4869 -2.9044 -1.1155 H 0 0 0 0 0 0 0.2213 3.4785 -2.4280 H 0 0 0 0 0 0 2.5865 3.2290 1.7988 H 0 0 0 0 0 0 2.6754 5.6759 2.2045 H 0 0 0 0 0 0 1.3009 7.2190 0.8121 H 0 0 0 0 0 0 -0.1355 6.3095 -0.9959 H 0 0 0 0 0 0 -2.2325 3.7639 1.1220 H 0 0 0 0 0 0 -4.1792 5.1713 1.7519 H 0 0 0 0 0 0 -5.7399 5.9976 -0.0035 H 0 0 0 0 0 0 -5.3422 5.4170 -2.3909 H 0 0 0 0 0 0 -3.3961 4.0107 -3.0219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02086821 > 12_S_11_14_21_13 > 27.3001 > 0.000146303 > 1 > 12_S_11_14_21_13 > 12_S_11_14_21_13 > ZINC02086821-1134 $$$$ ZINC02086822 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.6124 1.5944 -1.3287 C 0 0 0 0 0 0 0.0712 1.1837 -0.0194 C 0 0 0 0 0 0 -0.7500 1.5657 1.2195 C 0 0 0 0 0 0 0.0915 1.0643 2.7501 S 0 0 0 0 0 0 -1.0245 1.6392 4.0159 C 0 0 0 0 0 0 -0.5939 1.4694 5.2651 N 0 0 0 0 0 0 -1.4429 1.8980 6.2273 C 0 0 0 0 0 0 -2.6871 2.4716 5.8706 C 0 0 0 0 0 0 -3.0345 2.6191 4.5704 N 0 0 0 0 0 0 -2.1900 2.1777 3.6250 N 0 0 0 0 0 0 -3.5434 3.0169 6.7920 O 0 0 0 0 0 0 -4.1138 2.1649 7.7459 C 0 0 1 0 0 0 -4.9260 1.6436 7.2345 H 0 0 0 0 0 0 -3.2494 1.1349 8.3064 N 0 0 0 0 0 0 -1.9746 1.4133 8.6355 C 0 0 0 0 0 0 -1.0272 1.7515 7.6360 C 0 0 0 0 0 0 0.3143 1.9731 8.0230 C 0 0 0 0 0 0 0.7038 1.8784 9.3732 C 0 0 0 0 0 0 -0.2497 1.5597 10.3573 C 0 0 0 0 0 0 -1.5866 1.3246 9.9872 C 0 0 0 0 0 0 -4.6725 3.0374 8.8525 C 0 0 0 0 0 0 -5.8897 2.6876 9.4747 C 0 0 0 0 0 0 -6.4069 3.4735 10.5235 C 0 0 0 0 0 0 -5.7038 4.6111 10.9641 C 0 0 0 0 0 0 -4.4812 4.9587 10.3586 C 0 0 0 0 0 0 -3.9662 4.1719 9.3101 C 0 0 0 0 0 0 -0.7659 2.6732 -1.3726 H 0 0 0 0 0 0 -0.0063 1.3105 -2.1894 H 0 0 0 0 0 0 -1.5850 1.1128 -1.4346 H 0 0 0 0 0 0 0.2436 0.1066 -0.0246 H 0 0 0 0 0 0 1.0547 1.6520 0.0366 H 0 0 0 0 0 0 -0.9151 2.6437 1.2447 H 0 0 0 0 0 0 -1.7306 1.0892 1.1824 H 0 0 0 0 0 0 -3.3404 0.2447 7.8375 H 0 0 0 0 0 0 1.0497 2.2272 7.2730 H 0 0 0 0 0 0 1.7326 2.0557 9.6530 H 0 0 0 0 0 0 0.0427 1.4913 11.3951 H 0 0 0 0 0 0 -2.3161 1.0757 10.7450 H 0 0 0 0 0 0 -6.4296 1.8109 9.1490 H 0 0 0 0 0 0 -7.3415 3.2017 10.9920 H 0 0 0 0 0 0 -6.0993 5.2138 11.7687 H 0 0 0 0 0 0 -3.9361 5.8271 10.6989 H 0 0 0 0 0 0 -3.0231 4.4369 8.8547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02086822 > 12_R_11_14_21_13 > 27.2997 > 0.00015322 > 1 > 12_R_11_14_21_13 > 12_R_11_14_21_13 > ZINC02086822-1135 $$$$ ZINC02086824 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.2087 1.0638 0.2639 C 0 0 0 0 0 0 -4.1406 -0.0342 0.2008 C 0 0 0 0 0 0 -2.7203 0.5319 0.0686 C 0 0 0 0 0 0 -1.4834 -0.7975 -0.0022 S 0 0 0 0 0 0 0.0513 0.1026 -0.1186 C 0 0 0 0 0 0 1.1485 -0.6527 -0.1016 N 0 0 0 0 0 0 2.3137 0.0289 -0.1976 C 0 0 0 0 0 0 2.3031 1.4393 -0.3106 C 0 0 0 0 0 0 1.1362 2.1264 -0.3028 N 0 0 0 0 0 0 -0.0141 1.4393 -0.2206 N 0 0 0 0 0 0 3.4499 2.1916 -0.3108 O 0 0 0 0 0 0 4.3383 2.0364 -1.3787 C 0 0 2 0 0 0 3.9068 2.5850 -2.2189 H 0 0 0 0 0 0 4.5682 0.6761 -1.8461 N 0 0 0 0 0 0 4.6747 -0.3465 -0.9764 C 0 0 0 0 0 0 3.5735 -0.7389 -0.1729 C 0 0 0 0 0 0 3.7192 -1.8630 0.6722 C 0 0 0 0 0 0 4.9340 -2.5731 0.7311 C 0 0 0 0 0 0 6.0233 -2.1647 -0.0595 C 0 0 0 0 0 0 5.8914 -1.0547 -0.9139 C 0 0 0 0 0 0 5.6488 2.7002 -1.0185 C 0 0 0 0 0 0 6.1312 3.8054 -1.6093 C 0 0 0 0 0 0 7.3531 4.4842 -1.3243 C 0 0 0 0 0 0 7.9323 5.6072 -1.8475 C 0 0 0 0 0 0 9.1592 5.7922 -1.1510 C 0 0 0 0 0 0 9.2391 4.7673 -0.2520 C 0 0 0 0 0 0 8.1466 3.9618 -0.3455 O 0 0 0 0 0 0 -6.2054 0.6317 0.3577 H 0 0 0 0 0 0 -5.0501 1.7203 1.1201 H 0 0 0 0 0 0 -5.1971 1.6784 -0.6367 H 0 0 0 0 0 0 -4.3501 -0.6937 -0.6424 H 0 0 0 0 0 0 -4.2047 -0.6520 1.0975 H 0 0 0 0 0 0 -2.4926 1.1806 0.9155 H 0 0 0 0 0 0 -2.6397 1.1386 -0.8344 H 0 0 0 0 0 0 3.9886 0.4308 -2.6381 H 0 0 0 0 0 0 2.8885 -2.1767 1.2881 H 0 0 0 0 0 0 5.0295 -3.4277 1.3860 H 0 0 0 0 0 0 6.9582 -2.7044 -0.0159 H 0 0 0 0 0 0 6.7277 -0.7503 -1.5271 H 0 0 0 0 0 0 6.2154 2.2353 -0.2243 H 0 0 0 0 0 0 5.5414 4.2504 -2.3964 H 0 0 0 0 0 0 7.5221 6.2216 -2.6354 H 0 0 0 0 0 0 9.8900 6.5757 -1.2888 H 0 0 0 0 0 0 9.9649 4.4742 0.4929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC02086824 > 12_S_11_14_21_13 > 19.6244 > 0.00011345 > 1 > 12_S_11_14_21_13 > 12_S_11_14_21_13 > ZINC02086824-1136 $$$$ ZINC02087059 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.1089 4.0817 -0.3887 C 0 0 0 0 0 0 3.6071 2.4735 -1.0712 S 0 0 0 0 0 0 2.2555 1.4164 -0.5885 C 0 0 0 0 0 0 2.4141 0.1265 -0.8778 N 0 0 0 0 0 0 1.3776 -0.6584 -0.5226 C 0 0 0 0 0 0 0.2371 -0.1258 0.1238 C 0 0 0 0 0 0 0.1698 1.2075 0.3705 N 0 0 0 0 0 0 1.1958 1.9918 0.0029 N 0 0 0 0 0 0 -0.8911 -0.9755 0.5508 C 0 0 0 0 0 0 -1.5403 -0.7583 1.7881 C 0 0 0 0 0 0 -2.5849 -1.6011 2.2145 C 0 0 0 0 0 0 -2.9937 -2.6766 1.4052 C 0 0 0 0 0 0 -2.3645 -2.8999 0.1670 C 0 0 0 0 0 0 -1.3230 -2.0536 -0.2616 C 0 0 0 0 0 0 -0.7689 -2.2643 -1.4694 N 0 0 0 0 0 0 0.6334 -2.6473 -1.5875 C 0 0 1 0 0 0 0.9423 -2.3827 -2.6009 H 0 0 0 0 0 0 1.5394 -2.0051 -0.7342 O 0 0 0 0 0 0 0.7910 -4.1367 -1.3630 C 0 0 0 0 0 0 0.8346 -5.0164 -2.4631 C 0 0 0 0 0 0 0.9542 -6.4033 -2.2552 C 0 0 0 0 0 0 1.0210 -6.9206 -0.9471 C 0 0 0 0 0 0 0.9646 -6.0503 0.1700 C 0 0 0 0 0 0 0.8481 -4.6648 -0.0552 C 0 0 0 0 0 0 1.0131 -6.4647 1.4833 O 0 0 0 0 0 0 1.1341 -7.8535 1.7473 C 0 0 0 0 0 0 1.1885 -8.0933 3.2401 C 0 0 0 0 0 0 0.3151 -8.8478 3.9256 C 0 0 0 0 0 0 2.9750 4.0137 0.6912 H 0 0 0 0 0 0 3.8739 4.8294 -0.5949 H 0 0 0 0 0 0 2.1722 4.4151 -0.8360 H 0 0 0 0 0 0 -1.2251 0.0566 2.4241 H 0 0 0 0 0 0 -3.0664 -1.4263 3.1662 H 0 0 0 0 0 0 -3.7894 -3.3304 1.7316 H 0 0 0 0 0 0 -2.6818 -3.7261 -0.4534 H 0 0 0 0 0 0 -1.0433 -1.5583 -2.1379 H 0 0 0 0 0 0 0.7747 -4.6292 -3.4696 H 0 0 0 0 0 0 0.9916 -7.0735 -3.1014 H 0 0 0 0 0 0 1.1109 -7.9891 -0.8288 H 0 0 0 0 0 0 0.7968 -3.9956 0.7911 H 0 0 0 0 0 0 0.2890 -8.3963 1.3205 H 0 0 0 0 0 0 2.0516 -8.2450 1.3055 H 0 0 0 0 0 0 1.9986 -7.6075 3.7647 H 0 0 0 0 0 0 -0.5078 -9.3449 3.4326 H 0 0 0 0 0 0 0.4114 -8.9765 4.9939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02087059 > 16_S_18_15_19_17 > 25.7181 > 0.000114471 > 1 > 16_S_18_15_19_17 > 16_S_18_15_19_17 > ZINC02087059-1137 $$$$ ZINC02099721 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.1819 -2.9328 8.0479 C 0 0 0 0 0 0 1.5935 -1.7791 7.2651 C 0 0 0 0 0 0 1.8449 -1.5272 5.9736 C 0 0 0 0 0 0 1.2174 -0.3974 5.3347 C 0 0 0 0 0 0 0.3792 0.4182 6.0271 C 0 0 0 0 0 0 0.1353 0.1249 7.4828 C 0 0 0 0 0 0 -0.5668 0.8468 8.1923 O 0 0 0 0 0 0 0.7586 -0.9821 8.0111 O 0 0 0 0 0 0 -0.2854 1.5494 5.3697 C 0 0 0 0 0 0 -1.0585 1.3021 4.2939 C 0 0 0 0 0 0 -1.7648 2.3203 3.4423 C 0 0 1 0 0 0 -2.4361 2.8822 4.0929 H 0 0 0 0 0 0 -0.5421 3.4626 2.7861 S 0 0 0 0 0 0 -0.2432 4.5365 4.1448 C 0 0 0 0 0 0 -0.1843 5.9137 3.8494 C 0 0 0 0 0 0 0.0232 6.8615 4.8661 C 0 0 0 0 0 0 0.1759 6.4295 6.1934 C 0 0 0 0 0 0 0.1277 5.0555 6.4934 C 0 0 0 0 0 0 -0.0790 4.0834 5.4879 C 0 0 0 0 0 0 -0.0505 2.8030 5.9394 N 0 0 0 0 0 0 -2.5734 1.7269 2.2888 C 0 0 0 0 0 0 -3.9202 2.1258 2.1406 C 0 0 0 0 0 0 -4.7097 1.6169 1.0944 C 0 0 0 0 0 0 -4.1545 0.7040 0.1822 C 0 0 0 0 0 0 -2.8120 0.3038 0.3146 C 0 0 0 0 0 0 -2.0032 0.8097 1.3644 C 0 0 0 0 0 0 -0.6810 0.4494 1.5339 O 0 0 0 0 0 0 -0.0775 -0.4089 0.5781 C 0 0 0 0 0 0 1.5053 -0.1745 4.0411 O 0 0 0 0 0 0 1.8022 -2.9425 9.0701 H 0 0 0 0 0 0 1.9233 -3.8821 7.5783 H 0 0 0 0 0 0 3.2683 -2.8501 8.0871 H 0 0 0 0 0 0 2.5084 -2.1691 5.4113 H 0 0 0 0 0 0 -1.1875 0.2774 3.9725 H 0 0 0 0 0 0 -0.3073 6.2448 2.8285 H 0 0 0 0 0 0 0.0626 7.9145 4.6267 H 0 0 0 0 0 0 0.3354 7.1502 6.9825 H 0 0 0 0 0 0 0.2571 4.7538 7.5228 H 0 0 0 0 0 0 0.1985 2.7462 6.9183 H 0 0 0 0 0 0 -4.3559 2.8310 2.8331 H 0 0 0 0 0 0 -5.7391 1.9288 0.9912 H 0 0 0 0 0 0 -4.7576 0.3116 -0.6235 H 0 0 0 0 0 0 -2.4255 -0.3962 -0.4094 H 0 0 0 0 0 0 -0.5586 -1.3875 0.5613 H 0 0 0 0 0 0 0.9682 -0.5615 0.8452 H 0 0 0 0 0 0 -0.1022 0.0270 -0.4216 H 0 0 0 0 0 0 1.0351 0.6052 3.7695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02099721 > 11_R_13_21_10_12 > 63.6312 > 0.000168053 > 1 > 11_R_13_21_10_12 > 11_R_13_21_10_12 > ZINC02099721-1138 $$$$ ZINC02099722 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.1532 4.9787 -8.2363 C 0 0 0 0 0 0 4.0611 4.9749 -6.7258 C 0 0 0 0 0 0 4.2174 6.0557 -5.9499 C 0 0 0 0 0 0 4.1049 5.9229 -4.5193 C 0 0 0 0 0 0 3.8394 4.7211 -3.9458 C 0 0 0 0 0 0 3.6710 3.5206 -4.8437 C 0 0 0 0 0 0 3.4341 2.3928 -4.4122 O 0 0 0 0 0 0 3.7939 3.7345 -6.1981 O 0 0 0 0 0 0 3.7559 4.5932 -2.4848 C 0 0 0 0 0 0 2.6428 4.0550 -1.9459 C 0 0 0 0 0 0 2.3507 3.8593 -0.4831 C 0 0 2 0 0 0 2.4071 4.8356 -0.0031 H 0 0 0 0 0 0 3.6392 2.8277 0.2238 S 0 0 0 0 0 0 4.9361 3.9855 0.4697 C 0 0 0 0 0 0 5.5838 3.9428 1.7209 C 0 0 0 0 0 0 6.6308 4.8307 2.0214 C 0 0 0 0 0 0 7.0397 5.7684 1.0596 C 0 0 0 0 0 0 6.4025 5.8104 -0.1943 C 0 0 0 0 0 0 5.3415 4.9332 -0.5171 C 0 0 0 0 0 0 4.8701 5.0751 -1.7838 N 0 0 0 0 0 0 0.9884 3.2197 -0.2231 C 0 0 0 0 0 0 0.7150 1.9437 -0.7666 C 0 0 0 0 0 0 -0.5277 1.3227 -0.5520 C 0 0 0 0 0 0 -1.5099 1.9761 0.2110 C 0 0 0 0 0 0 -1.2486 3.2466 0.7577 C 0 0 0 0 0 0 0.0016 3.8846 0.5490 C 0 0 0 0 0 0 0.3055 5.1314 1.0573 O 0 0 0 0 0 0 -0.6488 5.7783 1.8861 C 0 0 0 0 0 0 4.2271 7.0318 -3.7721 O 0 0 0 0 0 0 5.1305 5.3398 -8.5574 H 0 0 0 0 0 0 4.0119 3.9740 -8.6361 H 0 0 0 0 0 0 3.3869 5.6268 -8.6621 H 0 0 0 0 0 0 4.4251 7.0196 -6.3931 H 0 0 0 0 0 0 1.8503 3.7290 -2.6057 H 0 0 0 0 0 0 5.2682 3.2195 2.4587 H 0 0 0 0 0 0 7.1172 4.7889 2.9855 H 0 0 0 0 0 0 7.8459 6.4532 1.2808 H 0 0 0 0 0 0 6.7454 6.5389 -0.9146 H 0 0 0 0 0 0 5.5675 5.4931 -2.3852 H 0 0 0 0 0 0 1.4711 1.4361 -1.3494 H 0 0 0 0 0 0 -0.7231 0.3460 -0.9708 H 0 0 0 0 0 0 -2.4657 1.5019 0.3790 H 0 0 0 0 0 0 -2.0317 3.7115 1.3356 H 0 0 0 0 0 0 -0.8788 5.1823 2.7704 H 0 0 0 0 0 0 -0.2410 6.7294 2.2278 H 0 0 0 0 0 0 -1.5697 5.9919 1.3419 H 0 0 0 0 0 0 3.9978 6.7889 -2.8826 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02099722 > 11_S_13_21_10_12 > 64.9308 > 9.79838e-05 > 1 > 11_S_13_21_10_12 > 11_S_13_21_10_12 > ZINC02099722-1139 $$$$ ZINC02099931 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.6848 0.7008 0.6784 C 0 0 0 0 0 0 -1.3596 1.3797 0.4080 C 0 0 0 0 0 0 -0.2869 0.7749 -0.1192 C 0 0 0 0 0 0 0.9212 1.5319 -0.3299 C 0 0 0 0 0 0 0.9885 2.8493 -0.0068 C 0 0 0 0 0 0 -0.2343 3.5032 0.5883 C 0 0 0 0 0 0 -0.2635 4.6891 0.9161 O 0 0 0 0 0 0 -1.3460 2.7090 0.7560 O 0 0 0 0 0 0 2.2350 3.6040 -0.1977 C 0 0 0 0 0 0 2.1963 4.7460 -0.9143 C 0 0 0 0 0 0 3.3542 5.6494 -1.2387 C 0 0 2 0 0 0 4.0930 5.0682 -1.7920 H 0 0 0 0 0 0 4.1032 6.2032 0.2929 S 0 0 0 0 0 0 5.0880 4.8205 0.7415 C 0 0 0 0 0 0 6.4072 5.0997 1.1523 C 0 0 0 0 0 0 7.2804 4.0641 1.5260 C 0 0 0 0 0 0 6.8298 2.7346 1.4949 C 0 0 0 0 0 0 5.5112 2.4502 1.0941 C 0 0 0 0 0 0 4.6167 3.4741 0.7057 C 0 0 0 0 0 0 3.3703 3.0319 0.3933 N 0 0 0 0 0 0 2.9601 6.8636 -2.0682 C 0 0 0 0 0 0 1.9565 7.7470 -1.6159 C 0 0 0 0 0 0 1.5917 8.8693 -2.3847 C 0 0 0 0 0 0 2.2302 9.1280 -3.6230 C 0 0 0 0 0 0 3.2344 8.2446 -4.0654 C 0 0 0 0 0 0 3.6007 7.1225 -3.2973 C 0 0 0 0 0 0 1.9373 10.1987 -4.4392 O 0 0 0 0 0 0 0.9422 11.1149 -4.0074 C 0 0 0 0 0 0 1.9649 0.9058 -0.8968 O 0 0 0 0 0 0 -2.5499 -0.1410 1.3579 H 0 0 0 0 0 0 -3.3916 1.3963 1.1322 H 0 0 0 0 0 0 -3.1187 0.3305 -0.2507 H 0 0 0 0 0 0 -0.3275 -0.2722 -0.3853 H 0 0 0 0 0 0 1.2491 5.0712 -1.3230 H 0 0 0 0 0 0 6.7513 6.1235 1.1779 H 0 0 0 0 0 0 8.2901 4.2918 1.8372 H 0 0 0 0 0 0 7.4933 1.9321 1.7840 H 0 0 0 0 0 0 5.1935 1.4177 1.0886 H 0 0 0 0 0 0 3.1795 2.1448 0.8407 H 0 0 0 0 0 0 1.4673 7.5654 -0.6689 H 0 0 0 0 0 0 0.8202 9.5169 -1.9983 H 0 0 0 0 0 0 3.7300 8.4346 -5.0060 H 0 0 0 0 0 0 4.3768 6.4639 -3.6582 H 0 0 0 0 0 0 0.8318 11.9032 -4.7518 H 0 0 0 0 0 0 -0.0274 10.6275 -3.8973 H 0 0 0 0 0 0 1.2188 11.5885 -3.0644 H 0 0 0 0 0 0 2.6174 1.5717 -1.0791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02099931 > 11_S_13_21_10_12 > 61.7575 > 0.000179774 > 1 > 11_S_13_21_10_12 > 11_S_13_21_10_12 > ZINC02099931-1140 $$$$ ZINC02114322 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 5.3329 7.5947 0.8088 C 0 0 0 0 0 0 6.2332 6.5137 0.7590 C 0 0 0 0 0 0 5.7659 5.2241 0.4441 C 0 0 0 0 0 0 4.3979 5.0189 0.1802 C 0 0 0 0 0 0 3.4720 6.1012 0.2246 C 0 0 0 0 0 0 3.9648 7.3873 0.5435 C 0 0 0 0 0 0 2.1793 5.5515 -0.0905 C 0 0 0 0 0 0 0.8699 6.0518 -0.2107 C 0 0 0 0 0 0 -0.1867 5.1766 -0.5277 C 0 0 0 0 0 0 0.0156 3.8585 -0.7578 N 0 0 0 0 0 0 1.2627 3.3522 -0.6743 C 0 0 0 0 0 0 2.3632 4.1636 -0.3252 C 0 0 0 0 0 0 3.7105 3.8556 -0.1494 N 0 0 0 0 0 0 4.1227 2.9435 -0.2817 H 0 0 0 0 0 0 1.3686 1.8979 -0.8991 C 0 0 0 0 0 0 0.6504 1.0247 -0.0504 C 0 0 0 0 0 0 0.7216 -0.3725 -0.2106 C 0 0 0 0 0 0 1.5166 -0.9189 -1.2336 C 0 0 0 0 0 0 2.2311 -0.0642 -2.0929 C 0 0 0 0 0 0 2.1593 1.3345 -1.9331 C 0 0 0 0 0 0 3.0468 2.3245 -3.0379 Cl 0 0 0 0 0 0 -1.5795 5.7294 -0.7048 C 0 0 0 0 0 0 -1.7402 6.7093 -1.4355 O 0 0 0 0 0 0 -2.6060 5.1447 -0.0368 N 0 0 0 0 0 0 -2.4823 4.2038 1.0879 C 0 0 0 0 0 0 -3.1471 4.7972 2.3418 C 0 0 0 0 0 0 -4.4969 5.1424 2.0601 O 0 0 0 0 0 0 -4.6065 6.1098 1.0238 C 0 0 0 0 0 0 -4.0023 5.5391 -0.2678 C 0 0 0 0 0 0 5.6911 8.5853 1.0489 H 0 0 0 0 0 0 7.2824 6.6742 0.9608 H 0 0 0 0 0 0 6.4588 4.3966 0.4046 H 0 0 0 0 0 0 3.2780 8.2197 0.5803 H 0 0 0 0 0 0 0.6763 7.1053 -0.0686 H 0 0 0 0 0 0 0.0345 1.4424 0.7331 H 0 0 0 0 0 0 0.1637 -1.0226 0.4487 H 0 0 0 0 0 0 1.5728 -1.9901 -1.3644 H 0 0 0 0 0 0 2.8343 -0.4813 -2.8863 H 0 0 0 0 0 0 -2.9662 3.2657 0.8140 H 0 0 0 0 0 0 -1.4538 3.9524 1.3417 H 0 0 0 0 0 0 -2.6019 5.6756 2.6915 H 0 0 0 0 0 0 -3.1318 4.0708 3.1547 H 0 0 0 0 0 0 -4.1073 7.0360 1.3139 H 0 0 0 0 0 0 -5.6596 6.3487 0.8735 H 0 0 0 0 0 0 -4.1125 6.2657 -1.0747 H 0 0 0 0 0 0 -4.5652 4.6594 -0.5815 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02114322 > 25.7178 > 8.99452e-05 > 1 > ZINC02114322-1141 $$$$ ZINC02118904 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -3.5777 -1.4176 8.2930 C 0 0 0 0 0 0 -4.1249 -0.4432 9.1490 C 0 0 0 0 0 0 -4.0703 0.9168 8.7913 C 0 0 0 0 0 0 -3.4695 1.2986 7.5761 C 0 0 0 0 0 0 -2.9110 0.3265 6.6967 C 0 0 0 0 0 0 -2.9760 -1.0331 7.0784 C 0 0 0 0 0 0 -2.3858 1.0462 5.5659 C 0 0 0 0 0 0 -1.7161 0.7083 4.3758 C 0 0 0 0 0 0 -1.3455 1.7210 3.4701 C 0 0 0 0 0 0 -1.5881 3.0292 3.7157 N 0 0 0 0 0 0 -2.2360 3.3849 4.8421 C 0 0 0 0 0 0 -2.6466 2.4237 5.7907 C 0 0 0 0 0 0 -3.2942 2.5602 7.0174 N 0 0 0 0 0 0 -3.5692 3.4354 7.4395 H 0 0 0 0 0 0 -2.4872 4.8293 4.9999 C 0 0 0 0 0 0 -1.4611 5.7718 4.7614 C 0 0 0 0 0 0 -1.6951 7.1525 4.9174 C 0 0 0 0 0 0 -2.9665 7.6078 5.3137 C 0 0 0 0 0 0 -3.9993 6.6815 5.5473 C 0 0 0 0 0 0 -3.7596 5.3038 5.3893 C 0 0 0 0 0 0 -5.5604 7.2316 6.0301 Cl 0 0 0 0 0 0 -0.5710 1.3574 2.2276 C 0 0 0 0 0 0 0.4367 0.6565 2.3423 O 0 0 0 0 0 0 -1.0204 1.7948 1.0242 N 0 0 0 0 0 0 -0.2526 1.5838 -0.2105 C 0 0 0 0 0 0 -1.0548 0.7046 -1.1815 C 0 0 0 0 0 0 -2.3108 1.3182 -1.4412 O 0 0 0 0 0 0 -3.0949 1.4746 -0.2657 C 0 0 0 0 0 0 -2.3514 2.3591 0.7499 C 0 0 0 0 0 0 -3.6176 -2.4618 8.5678 H 0 0 0 0 0 0 -4.5849 -0.7392 10.0807 H 0 0 0 0 0 0 -4.4890 1.6623 9.4511 H 0 0 0 0 0 0 -2.5557 -1.7838 6.4258 H 0 0 0 0 0 0 -1.4718 -0.3229 4.1642 H 0 0 0 0 0 0 -0.4845 5.4237 4.4541 H 0 0 0 0 0 0 -0.8999 7.8601 4.7315 H 0 0 0 0 0 0 -3.1522 8.6652 5.4344 H 0 0 0 0 0 0 -4.5657 4.6045 5.5554 H 0 0 0 0 0 0 0.7256 1.1336 -0.0333 H 0 0 0 0 0 0 -0.0549 2.5537 -0.6681 H 0 0 0 0 0 0 -0.5150 0.5928 -2.1222 H 0 0 0 0 0 0 -1.1985 -0.2979 -0.7748 H 0 0 0 0 0 0 -4.0472 1.9317 -0.5357 H 0 0 0 0 0 0 -3.3229 0.4976 0.1641 H 0 0 0 0 0 0 -2.2289 3.3667 0.3508 H 0 0 0 0 0 0 -2.9802 2.4581 1.6332 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02118904 > 13.226 > 6.64248e-05 > 1 > ZINC02118904-1142 $$$$ ZINC02119981 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -3.5799 -1.4194 8.2907 C 0 0 0 0 0 0 -4.1269 -0.4454 9.1472 C 0 0 0 0 0 0 -4.0717 0.9148 8.7905 C 0 0 0 0 0 0 -3.4705 1.2973 7.5757 C 0 0 0 0 0 0 -2.9121 0.3256 6.6958 C 0 0 0 0 0 0 -2.9777 -1.0343 7.0765 C 0 0 0 0 0 0 -2.3865 1.0459 5.5657 C 0 0 0 0 0 0 -1.7167 0.7085 4.3755 C 0 0 0 0 0 0 -1.3456 1.7214 3.4703 C 0 0 0 0 0 0 -1.5878 3.0296 3.7166 N 0 0 0 0 0 0 -2.2355 3.3849 4.8433 C 0 0 0 0 0 0 -2.6467 2.4235 5.7913 C 0 0 0 0 0 0 -3.2945 2.5592 7.0181 N 0 0 0 0 0 0 -3.5696 3.4337 7.4415 H 0 0 0 0 0 0 -2.4857 4.8294 5.0013 C 0 0 0 0 0 0 -1.4597 5.7717 4.7608 C 0 0 0 0 0 0 -1.6932 7.1526 4.9164 C 0 0 0 0 0 0 -2.9640 7.6082 5.3144 C 0 0 0 0 0 0 -3.9962 6.6819 5.5499 C 0 0 0 0 0 0 -3.7573 5.3044 5.3923 C 0 0 0 0 0 0 -5.7168 7.2884 6.0862 Br 0 0 0 0 0 0 -0.5711 1.3582 2.2277 C 0 0 0 0 0 0 0.4372 0.6582 2.3424 O 0 0 0 0 0 0 -1.0211 1.7951 1.0244 N 0 0 0 0 0 0 -0.2536 1.5843 -0.2105 C 0 0 0 0 0 0 -1.0558 0.7047 -1.1811 C 0 0 0 0 0 0 -2.3122 1.3178 -1.4404 O 0 0 0 0 0 0 -3.0959 1.4738 -0.2646 C 0 0 0 0 0 0 -2.3525 2.3588 0.7505 C 0 0 0 0 0 0 -3.6203 -2.4638 8.5647 H 0 0 0 0 0 0 -4.5874 -0.7419 10.0785 H 0 0 0 0 0 0 -4.4905 1.6600 9.4507 H 0 0 0 0 0 0 -2.5575 -1.7847 6.4235 H 0 0 0 0 0 0 -1.4728 -0.3227 4.1634 H 0 0 0 0 0 0 -0.4836 5.4233 4.4521 H 0 0 0 0 0 0 -0.8982 7.8600 4.7290 H 0 0 0 0 0 0 -3.1506 8.6653 5.4354 H 0 0 0 0 0 0 -4.5640 4.6063 5.5603 H 0 0 0 0 0 0 0.7247 1.1343 -0.0336 H 0 0 0 0 0 0 -0.0564 2.5542 -0.6683 H 0 0 0 0 0 0 -0.5164 0.5931 -2.1220 H 0 0 0 0 0 0 -1.1990 -0.2979 -0.7743 H 0 0 0 0 0 0 -4.0486 1.9304 -0.5344 H 0 0 0 0 0 0 -3.3233 0.4968 0.1653 H 0 0 0 0 0 0 -2.2306 3.3664 0.3513 H 0 0 0 0 0 0 -2.9810 2.4577 1.6341 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02119981 > 12.744 > 0.000102919 > 1 > ZINC02119981-1143 $$$$ ZINC02119987 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -3.5753 -1.4150 8.2969 C 0 0 0 0 0 0 -4.1213 -0.4395 9.1524 C 0 0 0 0 0 0 -4.0677 0.9200 8.7926 C 0 0 0 0 0 0 -3.4693 1.3003 7.5757 C 0 0 0 0 0 0 -2.9115 0.3270 6.6970 C 0 0 0 0 0 0 -2.9755 -1.0321 7.0808 C 0 0 0 0 0 0 -2.3874 1.0452 5.5647 C 0 0 0 0 0 0 -1.7177 0.7067 4.3747 C 0 0 0 0 0 0 -1.3478 1.7188 3.4679 C 0 0 0 0 0 0 -1.5924 3.0270 3.7118 N 0 0 0 0 0 0 -2.2412 3.3830 4.8376 C 0 0 0 0 0 0 -2.6495 2.4227 5.7876 C 0 0 0 0 0 0 -3.2951 2.5611 7.0148 N 0 0 0 0 0 0 -3.5657 3.4381 7.4357 H 0 0 0 0 0 0 -2.4968 4.8286 4.9945 C 0 0 0 0 0 0 -3.7727 5.3058 5.3734 C 0 0 0 0 0 0 -4.0128 6.6863 5.5265 C 0 0 0 0 0 0 -2.9767 7.6101 5.2996 C 0 0 0 0 0 0 -1.7034 7.1522 4.9167 C 0 0 0 0 0 0 -1.4685 5.7710 4.7640 C 0 0 0 0 0 0 -3.2060 8.9353 5.4475 F 0 0 0 0 0 0 -0.5714 1.3546 2.2267 C 0 0 0 0 0 0 0.4354 0.6526 2.3432 O 0 0 0 0 0 0 -1.0182 1.7920 1.0224 N 0 0 0 0 0 0 -0.2483 1.5805 -0.2108 C 0 0 0 0 0 0 -1.0480 0.6993 -1.1819 C 0 0 0 0 0 0 -2.3044 1.3111 -1.4443 O 0 0 0 0 0 0 -3.0903 1.4688 -0.2702 C 0 0 0 0 0 0 -2.3490 2.3555 0.7450 C 0 0 0 0 0 0 -3.6142 -2.4587 8.5733 H 0 0 0 0 0 0 -4.5794 -0.7344 10.0854 H 0 0 0 0 0 0 -4.4852 1.6663 9.4523 H 0 0 0 0 0 0 -2.5555 -1.7835 6.4289 H 0 0 0 0 0 0 -1.4718 -0.3244 4.1645 H 0 0 0 0 0 0 -4.5800 4.6057 5.5325 H 0 0 0 0 0 0 -4.9917 7.0424 5.8117 H 0 0 0 0 0 0 -0.9095 7.8624 4.7384 H 0 0 0 0 0 0 -0.4895 5.4236 4.4654 H 0 0 0 0 0 0 0.7302 1.1316 -0.0315 H 0 0 0 0 0 0 -0.0508 2.5501 -0.6693 H 0 0 0 0 0 0 -0.5068 0.5868 -2.1216 H 0 0 0 0 0 0 -1.1913 -0.3029 -0.7741 H 0 0 0 0 0 0 -4.0426 1.9248 -0.5425 H 0 0 0 0 0 0 -3.3182 0.4924 0.1607 H 0 0 0 0 0 0 -2.2262 3.3624 0.3445 H 0 0 0 0 0 0 -2.9792 2.4557 1.6272 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02119987 > 18.6965 > 5.51049e-05 > 1 > ZINC02119987-1144 $$$$ ZINC02128517 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -2.0748 2.4327 3.6390 C 0 0 0 0 0 0 -2.2334 1.1190 3.1565 C 0 0 0 0 0 0 -1.5650 0.7126 1.9852 C 0 0 0 0 0 0 -0.7342 1.6192 1.2943 C 0 0 0 0 0 0 -0.5798 2.9352 1.7775 C 0 0 0 0 0 0 -1.2486 3.3408 2.9487 C 0 0 0 0 0 0 -0.0187 1.1861 0.0312 C 0 0 0 0 0 0 -0.8579 1.4735 -1.2269 C 0 0 0 0 0 0 -0.1522 1.0536 -2.4600 N 0 0 0 0 0 0 0.7226 1.9226 -3.0388 C 0 0 0 0 0 0 0.8438 3.0710 -2.6004 O 0 0 0 0 0 0 1.6076 1.4983 -4.2559 C 0 0 1 0 0 0 1.5291 2.5889 -5.3688 C 0 0 0 0 0 0 2.5008 3.7558 -5.1965 C 0 0 0 0 0 0 2.2625 4.9458 -5.9162 C 0 0 0 0 0 0 3.1164 6.0537 -5.7654 C 0 0 0 0 0 0 4.2135 5.9772 -4.8889 C 0 0 0 0 0 0 4.4598 4.7924 -4.1697 C 0 0 0 0 0 0 3.6146 3.6699 -4.3215 C 0 0 0 0 0 0 3.8467 2.5234 -3.6418 N 0 0 0 0 0 0 3.1140 1.2873 -3.8958 C 0 0 1 0 0 0 3.6001 0.8572 -4.7744 H 0 0 0 0 0 0 3.4407 0.3620 -2.7081 C 0 0 0 0 0 0 4.8430 0.8063 -2.3120 C 0 0 0 0 0 0 4.8354 2.3099 -2.5917 C 0 0 0 0 0 0 1.0448 0.1647 -4.8077 C 0 0 0 0 0 0 1.4446 -0.2793 -5.8833 O 0 0 0 0 0 0 0.1562 -0.5422 -4.1100 N 0 0 0 0 0 0 -0.4091 -0.1875 -2.9524 C 0 0 0 0 0 0 -1.1512 -0.9926 -2.3949 O 0 0 0 0 0 0 -2.5883 2.7445 4.5369 H 0 0 0 0 0 0 -2.8694 0.4230 3.6838 H 0 0 0 0 0 0 -1.6948 -0.2954 1.6176 H 0 0 0 0 0 0 0.0490 3.6379 1.2488 H 0 0 0 0 0 0 -1.1287 4.3496 3.3161 H 0 0 0 0 0 0 0.2100 0.1216 0.1014 H 0 0 0 0 0 0 0.9401 1.7045 -0.0230 H 0 0 0 0 0 0 -1.8284 0.9821 -1.1334 H 0 0 0 0 0 0 -1.1118 2.5348 -1.2616 H 0 0 0 0 0 0 1.7413 2.1649 -6.3506 H 0 0 0 0 0 0 0.5166 2.9902 -5.4300 H 0 0 0 0 0 0 1.4164 5.0161 -6.5837 H 0 0 0 0 0 0 2.9262 6.9634 -6.3166 H 0 0 0 0 0 0 4.8678 6.8274 -4.7657 H 0 0 0 0 0 0 5.3079 4.7613 -3.5038 H 0 0 0 0 0 0 2.7726 0.5333 -1.8639 H 0 0 0 0 0 0 3.3936 -0.6964 -2.9671 H 0 0 0 0 0 0 5.5779 0.3195 -2.9548 H 0 0 0 0 0 0 5.0934 0.5702 -1.2773 H 0 0 0 0 0 0 5.8269 2.6554 -2.8873 H 0 0 0 0 0 0 4.5316 2.8677 -1.7042 H 0 0 0 0 0 0 -0.1111 -1.4382 -4.4855 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 M END > ZINC02128517 > 12_S_10_26_21_13 > 21_S_20_12_23_22 > 9.56347 > 7.89159e-05 > 1 > 12_S_10_26_21_13 > 21_S_20_12_23_22 > 12_S_10_26_21_13 > 21_S_20_12_23_22 > ZINC02128517-1145 $$$$ ZINC02138375 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.0367 -0.1081 -0.1054 C 0 0 0 0 0 0 -0.0311 1.4085 -0.0357 C 0 0 0 0 0 0 1.1965 2.0901 0.0873 C 0 0 0 0 0 0 1.2301 3.4952 0.1516 C 0 0 0 0 0 0 0.0330 4.2433 0.0905 C 0 0 0 0 0 0 -1.1970 3.5555 -0.0294 C 0 0 0 0 0 0 -1.2363 2.1466 -0.0953 C 0 0 0 0 0 0 -2.5752 1.4437 -0.2349 C 0 0 0 0 0 0 0.0397 5.6657 0.1800 N 0 0 0 0 0 0 0.9676 6.5478 -0.2337 C 0 0 0 0 0 0 2.0366 6.2810 -0.7839 O 0 0 0 0 0 0 0.4544 7.8670 0.0830 C 0 0 0 0 0 0 1.0952 9.0223 -0.1984 C 0 0 0 0 0 0 0.6965 10.3874 -0.0532 C 0 0 0 0 0 0 1.4079 11.5326 0.1707 C 0 0 0 0 0 0 0.4557 12.5877 0.2427 C 0 0 0 0 0 0 -0.7727 12.0190 0.0470 C 0 0 0 0 0 0 -0.6318 10.6751 -0.1210 O 0 0 0 0 0 0 -2.1193 12.5811 0.0125 C 0 0 0 0 0 0 -2.4127 13.7507 0.7512 C 0 0 0 0 0 0 -3.7080 14.3032 0.7411 C 0 0 0 0 0 0 -4.7271 13.6910 -0.0110 C 0 0 0 0 0 0 -4.4453 12.5290 -0.7527 C 0 0 0 0 0 0 -3.1507 11.9760 -0.7439 C 0 0 0 0 0 0 -2.9079 10.8721 -1.4896 F 0 0 0 0 0 0 -0.8169 7.6705 0.7544 C 0 0 0 0 0 0 -1.5614 8.4824 1.2950 O 0 0 0 0 0 0 -1.0248 6.3604 0.7446 N 0 0 0 0 0 0 -0.6165 -0.5269 0.7172 H 0 0 0 0 0 0 -0.4729 -0.4456 -1.0458 H 0 0 0 0 0 0 0.9733 -0.5138 -0.0421 H 0 0 0 0 0 0 2.1251 1.5395 0.1333 H 0 0 0 0 0 0 2.1867 3.9872 0.2525 H 0 0 0 0 0 0 -2.1231 4.1074 -0.0913 H 0 0 0 0 0 0 -2.7460 0.7756 0.6095 H 0 0 0 0 0 0 -3.4006 2.1551 -0.2699 H 0 0 0 0 0 0 -2.6034 0.8562 -1.1529 H 0 0 0 0 0 0 2.0491 8.9151 -0.6958 H 0 0 0 0 0 0 2.4806 11.6015 0.2756 H 0 0 0 0 0 0 0.6398 13.6377 0.4087 H 0 0 0 0 0 0 -1.6446 14.2284 1.3422 H 0 0 0 0 0 0 -3.9210 15.1948 1.3136 H 0 0 0 0 0 0 -5.7219 14.1106 -0.0206 H 0 0 0 0 0 0 -5.2209 12.0561 -1.3362 H 0 0 0 0 0 0 -1.7388 5.8100 1.1928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC02138375 > 3.82977 > 6.29187e-05 > 1 > ZINC02138375-1146 $$$$ ZINC02138460 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.9317 -9.0694 7.3082 C 0 0 0 0 0 0 4.6384 -7.7799 7.7390 C 0 0 0 0 0 0 4.4597 -6.6685 6.7230 C 0 0 0 0 0 0 3.3600 -5.7927 6.8159 C 0 0 0 0 0 0 3.1927 -4.7624 5.8706 C 0 0 0 0 0 0 4.1256 -4.5916 4.8206 C 0 0 0 0 0 0 5.2236 -5.4791 4.7311 C 0 0 0 0 0 0 5.3893 -6.5093 5.6764 C 0 0 0 0 0 0 3.9254 -3.5575 3.8602 N 0 0 0 0 0 0 4.8297 -2.8502 3.1593 C 0 0 0 0 0 0 6.0536 -2.9740 3.2139 O 0 0 0 0 0 0 4.0829 -1.9107 2.3424 C 0 0 0 0 0 0 4.6601 -1.0229 1.5011 C 0 0 0 0 0 0 4.1439 0.0088 0.6531 C 0 0 0 0 0 0 4.7160 0.7048 -0.3740 C 0 0 0 0 0 0 3.7209 1.5970 -0.8610 C 0 0 0 0 0 0 2.6002 1.3886 -0.1042 C 0 0 0 0 0 0 2.8567 0.4158 0.8183 O 0 0 0 0 0 0 1.2607 1.9772 -0.0967 C 0 0 0 0 0 0 0.2294 1.3862 0.6715 C 0 0 0 0 0 0 -1.0652 1.9393 0.6922 C 0 0 0 0 0 0 -1.3473 3.0963 -0.0559 C 0 0 0 0 0 0 -0.3309 3.6955 -0.8218 C 0 0 0 0 0 0 0.9637 3.1423 -0.8428 C 0 0 0 0 0 0 1.9184 3.7495 -1.5860 F 0 0 0 0 0 0 2.6770 -2.1527 2.6145 C 0 0 0 0 0 0 1.6714 -1.6498 2.1244 O 0 0 0 0 0 0 2.6511 -3.1114 3.5310 N 0 0 0 0 0 0 2.8597 -8.9097 7.1890 H 0 0 0 0 0 0 4.3228 -9.4330 6.3575 H 0 0 0 0 0 0 4.0712 -9.8568 8.0491 H 0 0 0 0 0 0 5.7031 -7.9693 7.8826 H 0 0 0 0 0 0 4.2553 -7.4502 8.7057 H 0 0 0 0 0 0 2.6418 -5.9077 7.6150 H 0 0 0 0 0 0 2.3482 -4.0980 5.9766 H 0 0 0 0 0 0 5.9486 -5.3851 3.9354 H 0 0 0 0 0 0 6.2338 -7.1782 5.5920 H 0 0 0 0 0 0 5.7408 -1.0575 1.4818 H 0 0 0 0 0 0 5.7276 0.5870 -0.7337 H 0 0 0 0 0 0 3.8120 2.3048 -1.6705 H 0 0 0 0 0 0 0.4228 0.4942 1.2517 H 0 0 0 0 0 0 -1.8408 1.4728 1.2828 H 0 0 0 0 0 0 -2.3390 3.5232 -0.0423 H 0 0 0 0 0 0 -0.5394 4.5851 -1.3971 H 0 0 0 0 0 0 1.8764 -3.6193 3.9253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC02138460 > 0.902465 > 0.000100231 > 1 > ZINC02138460-1147 $$$$ ZINC02139080 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -11.0115 6.1454 -1.1174 C 0 0 0 0 0 0 -9.6573 6.3377 -0.4699 C 0 0 0 0 0 0 -9.4558 6.4848 0.8462 C 0 0 0 0 0 0 -8.1140 6.6602 1.3423 C 0 0 0 0 0 0 -7.0506 6.6744 0.4977 C 0 0 0 0 0 0 -7.3082 6.5097 -0.9799 C 0 0 0 0 0 0 -6.4074 6.5154 -1.8183 O 0 0 0 0 0 0 -8.6184 6.3474 -1.3693 O 0 0 0 0 0 0 -5.6897 6.8844 1.0113 C 0 0 0 0 0 0 -4.7337 5.9866 0.6965 C 0 0 0 0 0 0 -3.2947 6.0092 1.1334 C 0 0 2 0 0 0 -3.2713 5.9857 2.2237 H 0 0 0 0 0 0 -2.5475 7.5436 0.5859 S 0 0 0 0 0 0 -3.1103 8.6806 1.7999 C 0 0 0 0 0 0 -2.1422 9.5562 2.3321 C 0 0 0 0 0 0 -2.4863 10.5001 3.3146 C 0 0 0 0 0 0 -3.8134 10.5749 3.7671 C 0 0 0 0 0 0 -4.7861 9.7094 3.2333 C 0 0 0 0 0 0 -4.4629 8.7461 2.2500 C 0 0 0 0 0 0 -5.5274 8.0252 1.8098 N 0 0 0 0 0 0 -2.4799 4.8410 0.5976 C 0 0 0 0 0 0 -2.4171 4.5910 -0.8008 C 0 0 0 0 0 0 -1.6639 3.5095 -1.3118 C 0 0 0 0 0 0 -0.9811 2.6974 -0.3935 C 0 0 0 0 0 0 -1.0339 2.9376 0.9638 C 0 0 0 0 0 0 -1.7742 4.0044 1.4969 C 0 0 0 0 0 0 -0.2883 2.0120 1.6188 O 0 0 0 0 0 0 0.2451 1.1759 0.6240 C 0 0 0 0 0 0 -0.2007 1.6136 -0.6338 O 0 0 0 0 0 0 -7.9429 6.7649 2.6699 O 0 0 0 0 0 0 -11.6660 6.9868 -0.8888 H 0 0 0 0 0 0 -10.9164 6.0714 -2.2013 H 0 0 0 0 0 0 -11.4810 5.2316 -0.7526 H 0 0 0 0 0 0 -10.2925 6.4710 1.5306 H 0 0 0 0 0 0 -4.9982 5.1427 0.0739 H 0 0 0 0 0 0 -1.1221 9.4988 1.9811 H 0 0 0 0 0 0 -1.7340 11.1643 3.7157 H 0 0 0 0 0 0 -4.0878 11.3001 4.5199 H 0 0 0 0 0 0 -5.7995 9.7981 3.5973 H 0 0 0 0 0 0 -6.3913 8.5300 1.9593 H 0 0 0 0 0 0 -2.9464 5.2396 -1.4853 H 0 0 0 0 0 0 -1.6108 3.3151 -2.3726 H 0 0 0 0 0 0 -1.7963 4.1736 2.5629 H 0 0 0 0 0 0 -0.0847 0.1501 0.7921 H 0 0 0 0 0 0 1.3345 1.2156 0.6589 H 0 0 0 0 0 0 -7.0065 6.7423 2.8279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC02139080 > 11_S_13_21_10_12 > 70.734 > 0.000102417 > 1 > 11_S_13_21_10_12 > 11_S_13_21_10_12 > ZINC02139080-1148 $$$$ ZINC02146444 3D Structure written by MMmdl. 50 55 0 0 1 0 999 V2000 -3.7257 1.4219 0.8573 C 0 0 0 0 0 0 -2.6167 2.0407 0.4242 C 0 0 0 0 0 0 -1.2754 1.9993 1.1353 C 0 0 0 0 0 0 -0.0829 1.5371 0.2480 C 0 0 1 0 0 0 -0.1372 2.0190 -0.7277 H 0 0 0 0 0 0 1.2595 1.9032 0.8661 C 0 0 0 0 0 0 1.4936 2.9803 1.4116 O 0 0 0 0 0 0 2.2311 0.7728 0.6814 C 0 0 1 0 0 0 2.8488 0.9911 -0.1898 H 0 0 0 0 0 0 3.1606 0.4625 1.8732 C 0 0 0 0 0 0 3.7616 -0.9003 1.7817 C 0 0 0 0 0 0 4.9723 -1.4433 2.3835 C 0 0 0 0 0 0 5.9664 -0.9442 3.2576 C 0 0 0 0 0 0 7.0526 -1.7483 3.6617 C 0 0 0 0 0 0 7.1688 -3.0735 3.1969 C 0 0 0 0 0 0 6.1967 -3.5988 2.3255 C 0 0 0 0 0 0 5.1187 -2.7867 1.9326 C 0 0 0 0 0 0 4.0278 -2.9847 1.1126 N 0 0 0 0 0 0 3.8336 -3.8304 0.5940 H 0 0 0 0 0 0 3.2100 -1.8721 1.0214 C 0 0 0 0 0 0 1.9199 -1.7171 0.2313 C 0 0 1 0 0 0 1.2169 -2.3856 0.7320 H 0 0 0 0 0 0 1.3618 -0.3501 0.3401 N 0 0 0 0 0 0 0.0846 0.0263 0.0370 C 0 0 0 0 0 0 -1.1526 -0.9861 -0.4603 S 0 0 0 0 0 0 2.0915 -2.2074 -1.2037 C 0 0 0 0 0 0 2.8764 -1.4642 -2.1265 C 0 0 0 0 0 0 3.0476 -1.9090 -3.4572 C 0 0 0 0 0 0 2.4209 -3.1071 -3.8317 C 0 0 0 0 0 0 1.6646 -3.8373 -2.9393 C 0 0 0 0 0 0 1.4796 -3.4182 -1.6129 C 0 0 0 0 0 0 1.1812 -4.9462 -3.5537 O 0 0 0 0 0 0 1.6490 -4.8864 -4.8767 C 0 0 0 0 0 0 2.4358 -3.7335 -5.0352 O 0 0 0 0 0 0 -4.6525 1.4919 0.3062 H 0 0 0 0 0 0 -3.7276 0.8337 1.7636 H 0 0 0 0 0 0 -2.6618 2.6197 -0.4879 H 0 0 0 0 0 0 -1.3531 1.3586 2.0154 H 0 0 0 0 0 0 -1.0924 3.0056 1.5151 H 0 0 0 0 0 0 3.9596 1.2032 1.9195 H 0 0 0 0 0 0 2.6190 0.5271 2.8179 H 0 0 0 0 0 0 5.8894 0.0702 3.6196 H 0 0 0 0 0 0 7.7995 -1.3453 4.3305 H 0 0 0 0 0 0 8.0026 -3.6855 3.5083 H 0 0 0 0 0 0 6.2803 -4.6131 1.9649 H 0 0 0 0 0 0 3.3643 -0.5548 -1.8109 H 0 0 0 0 0 0 3.6442 -1.3520 -4.1642 H 0 0 0 0 0 0 0.8748 -4.0034 -0.9361 H 0 0 0 0 0 0 0.8010 -4.8466 -5.5616 H 0 0 0 0 0 0 2.2475 -5.7716 -5.0944 H 0 0 0 0 0 0 1 2 2 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 48 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 M END > ZINC02146444 > 4_S_24_6_3_5 > 8_R_23_6_10_9 > 21_S_23_20_26_22 > 21.0303 > 8.13815e-05 > 1 > 4_S_24_6_3_5 > 8_R_23_6_10_9 > 21_S_23_20_26_22 > 4_S_24_6_3_5 > 8_R_23_6_10_9 > 21_S_23_20_26_22 > ZINC02146444-1149 $$$$ ZINC02168987 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.7448 -6.0086 -7.5540 C 0 0 0 0 0 0 -2.9538 -5.6672 -6.7069 C 0 0 0 0 0 0 -4.1472 -6.4022 -6.8511 C 0 0 0 0 0 0 -5.2658 -6.0899 -6.0569 C 0 0 0 0 0 0 -5.1964 -5.0443 -5.1167 C 0 0 0 0 0 0 -4.0031 -4.3014 -4.9576 C 0 0 0 0 0 0 -2.8847 -4.6210 -5.7639 C 0 0 0 0 0 0 -3.9168 -3.2235 -4.0290 N 0 0 0 0 0 0 -4.5366 -3.0572 -2.8464 C 0 0 0 0 0 0 -5.3375 -3.8341 -2.3251 O 0 0 0 0 0 0 -4.0656 -1.7963 -2.3060 C 0 0 0 0 0 0 -4.4465 -1.2876 -1.1141 C 0 0 0 0 0 0 -4.0116 -0.1317 -0.3940 C 0 0 0 0 0 0 -4.6490 0.6927 0.4900 C 0 0 0 0 0 0 -3.7039 1.6904 0.8597 C 0 0 0 0 0 0 -2.5491 1.4030 0.1857 C 0 0 0 0 0 0 -2.7361 0.2998 -0.5902 O 0 0 0 0 0 0 -1.2445 2.0570 0.1521 C 0 0 0 0 0 0 -1.1480 3.4472 0.3923 C 0 0 0 0 0 0 0.0992 4.1001 0.3534 C 0 0 0 0 0 0 1.2672 3.3677 0.0740 C 0 0 0 0 0 0 1.1832 1.9832 -0.1630 C 0 0 0 0 0 0 -0.0629 1.3292 -0.1239 C 0 0 0 0 0 0 -0.1041 -0.0083 -0.3309 F 0 0 0 0 0 0 -3.1651 -1.2294 -3.2927 C 0 0 0 0 0 0 -2.6107 -0.1353 -3.3236 O 0 0 0 0 0 0 -3.0867 -2.1319 -4.2618 N 0 0 0 0 0 0 -1.1048 -6.7172 -7.0275 H 0 0 0 0 0 0 -2.0451 -6.4570 -8.5016 H 0 0 0 0 0 0 -1.1592 -5.1162 -7.7767 H 0 0 0 0 0 0 -4.2099 -7.2093 -7.5674 H 0 0 0 0 0 0 -6.1809 -6.6536 -6.1675 H 0 0 0 0 0 0 -6.0717 -4.8206 -4.5239 H 0 0 0 0 0 0 -1.9568 -4.0795 -5.6530 H 0 0 0 0 0 0 -5.1472 -1.8909 -0.5540 H 0 0 0 0 0 0 -5.6710 0.5934 0.8249 H 0 0 0 0 0 0 -3.8421 2.5156 1.5409 H 0 0 0 0 0 0 -2.0360 4.0270 0.5989 H 0 0 0 0 0 0 0.1594 5.1639 0.5342 H 0 0 0 0 0 0 2.2253 3.8645 0.0420 H 0 0 0 0 0 0 2.0758 1.4134 -0.3734 H 0 0 0 0 0 0 -2.6468 -2.0808 -5.1659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 42 1 0 0 0 M END > ZINC02168987 > 6.99094 > 8.73484e-05 > 1 > ZINC02168987-1150 $$$$ ZINC02172280 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.2362 8.4651 2.8902 C 0 0 0 0 0 0 3.5732 7.8443 1.5244 C 0 0 0 0 0 0 2.4683 6.8953 1.0315 C 0 0 0 0 0 0 3.1283 5.6495 0.9563 O 0 0 0 0 0 0 4.4268 5.8136 1.3405 C 0 0 0 0 0 0 4.7211 6.9956 1.6734 N 0 0 0 0 0 0 5.3885 4.6948 1.3595 C 0 0 0 0 0 0 5.0925 3.3573 1.2929 C 0 0 0 0 0 0 6.2159 2.6032 1.3502 O 0 0 0 0 0 0 7.3079 3.4598 1.4678 N 0 0 0 0 0 0 6.8194 4.6939 1.4548 C 0 0 0 0 0 0 7.7752 5.8086 1.5212 C 0 0 0 0 0 0 7.6777 6.9021 0.6328 C 0 0 0 0 0 0 8.6012 7.9642 0.6979 C 0 0 0 0 0 0 9.6380 7.9378 1.6500 C 0 0 0 0 0 0 9.7502 6.8485 2.5349 C 0 0 0 0 0 0 8.8233 5.7892 2.4685 C 0 0 0 0 0 0 3.8124 2.5933 1.1736 C 0 0 0 0 0 0 3.5139 2.1004 -0.2544 C 0 0 1 0 0 0 4.3992 1.5905 -0.6393 H 0 0 0 0 0 0 2.3501 1.1215 -0.2654 C 0 0 0 0 0 0 1.0427 1.5568 0.0483 C 0 0 0 0 0 0 -0.0298 0.6436 0.0440 C 0 0 0 0 0 0 0.1976 -0.7088 -0.2744 C 0 0 0 0 0 0 1.4977 -1.1479 -0.5892 C 0 0 0 0 0 0 2.5707 -0.2354 -0.5847 C 0 0 0 0 0 0 3.2536 3.1974 -1.1086 O 0 0 0 0 0 0 3.9005 8.9355 0.4914 C 0 0 0 0 0 0 4.0601 9.0776 3.2586 H 0 0 0 0 0 0 2.3532 9.1014 2.8285 H 0 0 0 0 0 0 3.0399 7.6977 3.6400 H 0 0 0 0 0 0 1.6281 6.8308 1.7241 H 0 0 0 0 0 0 2.0809 7.1727 0.0502 H 0 0 0 0 0 0 6.8830 6.9285 -0.0983 H 0 0 0 0 0 0 8.5113 8.7984 0.0176 H 0 0 0 0 0 0 10.3471 8.7515 1.7005 H 0 0 0 0 0 0 10.5467 6.8233 3.2643 H 0 0 0 0 0 0 8.9137 4.9522 3.1460 H 0 0 0 0 0 0 2.9809 3.1770 1.5660 H 0 0 0 0 0 0 3.8858 1.7236 1.8277 H 0 0 0 0 0 0 0.8543 2.5909 0.2960 H 0 0 0 0 0 0 -1.0284 0.9798 0.2838 H 0 0 0 0 0 0 -0.6252 -1.4093 -0.2796 H 0 0 0 0 0 0 1.6722 -2.1853 -0.8365 H 0 0 0 0 0 0 3.5639 -0.5832 -0.8310 H 0 0 0 0 0 0 2.4559 3.6184 -0.8296 H 0 0 0 0 0 0 4.1743 8.5036 -0.4721 H 0 0 0 0 0 0 3.0475 9.5945 0.3281 H 0 0 0 0 0 0 4.7371 9.5526 0.8217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02172280 > 19_S_27_21_18_20 > 15.9007 > 0.000102332 > 1 > 19_S_27_21_18_20 > 19_S_27_21_18_20 > ZINC02172280-1151 $$$$ ZINC02172757 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.6992 3.5313 -1.9919 C 0 0 0 0 0 0 3.4726 3.7500 -0.4919 C 0 0 0 0 0 0 2.0800 4.0427 -0.2037 N 0 0 0 0 0 0 1.0842 3.1089 0.0993 C 0 0 0 0 0 0 1.1574 1.7035 0.1984 C 0 0 0 0 0 0 0.0107 0.9566 0.5253 C 0 0 0 0 0 0 -1.2124 1.6129 0.7535 C 0 0 0 0 0 0 -1.2888 3.0152 0.6523 C 0 0 0 0 0 0 -0.1495 3.7859 0.3237 C 0 0 0 0 0 0 0.1083 5.1861 0.1381 C 0 0 0 0 0 0 1.4882 5.3092 -0.1898 C 0 0 0 0 0 0 2.0520 6.5766 -0.4381 C 0 0 0 0 0 0 1.2544 7.7321 -0.3674 C 0 0 0 0 0 0 -0.1175 7.6307 -0.0548 C 0 0 0 0 0 0 -0.6741 6.3616 0.2064 C 0 0 0 0 0 0 -0.9118 8.7150 0.0056 N 0 0 0 0 0 0 -0.7717 10.2283 -0.8080 S 0 0 0 0 0 0 -2.1109 10.8239 -0.7095 O 0 0 0 0 0 0 0.4095 10.8900 -0.2376 O 0 0 0 0 0 0 -0.4622 9.7774 -2.5084 C 0 0 0 0 0 0 -1.4995 9.2641 -3.3026 C 0 0 0 0 0 0 -1.2097 8.9128 -4.6355 C 0 0 0 0 0 0 0.1006 9.0936 -5.1161 C 0 0 0 0 0 0 1.0936 9.5941 -4.3535 N 0 0 0 0 0 0 0.8139 9.9339 -3.0754 C 0 0 0 0 0 0 0.4552 8.6586 -6.7454 Cl 0 0 0 0 0 0 4.7460 3.3114 -2.2008 H 0 0 0 0 0 0 3.1014 2.6972 -2.3607 H 0 0 0 0 0 0 3.4228 4.4178 -2.5636 H 0 0 0 0 0 0 4.0896 4.5717 -0.1277 H 0 0 0 0 0 0 3.7736 2.8676 0.0731 H 0 0 0 0 0 0 2.0922 1.1930 0.0229 H 0 0 0 0 0 0 0.0698 -0.1194 0.6009 H 0 0 0 0 0 0 -2.0937 1.0409 1.0051 H 0 0 0 0 0 0 -2.2316 3.5115 0.8266 H 0 0 0 0 0 0 3.0996 6.6690 -0.6815 H 0 0 0 0 0 0 1.7164 8.6920 -0.5432 H 0 0 0 0 0 0 -1.7208 6.2639 0.4523 H 0 0 0 0 0 0 -1.7978 8.6008 0.4704 H 0 0 0 0 0 0 -2.4923 9.1388 -2.8961 H 0 0 0 0 0 0 -1.9756 8.5106 -5.2819 H 0 0 0 0 0 0 1.6355 10.3291 -2.4966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 M END > ZINC02172757 > -35.213 > 6.16148e-05 > 1 > ZINC02172757-1152 $$$$ ZINC02184321 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 8.5270 -10.0243 0.6528 C 0 0 0 0 0 0 7.2958 -9.3441 0.6866 C 0 0 0 0 0 0 7.2664 -7.9363 0.6438 C 0 0 0 0 0 0 8.4658 -7.1898 0.5665 C 0 0 0 0 0 0 9.6961 -7.8861 0.5337 C 0 0 0 0 0 0 9.7275 -9.2942 0.5761 C 0 0 0 0 0 0 8.4391 -5.7186 0.5257 C 0 0 0 0 0 0 9.4985 -4.8429 0.5928 C 0 0 0 0 0 0 9.0040 -3.1740 0.5042 S 0 0 0 0 0 0 7.3409 -3.7132 0.3767 C 0 0 0 0 0 0 7.2181 -5.0406 0.4027 N 0 0 0 0 0 0 6.0135 -2.5673 0.2309 S 0 0 0 0 0 0 4.6189 -3.7478 0.1733 C 0 0 0 0 0 0 3.2357 -3.1073 0.0498 C 0 0 0 0 0 0 2.2428 -3.8290 0.0936 O 0 0 0 0 0 0 3.2041 -1.7706 -0.0938 N 0 0 0 0 0 0 2.0994 -0.8849 -0.2277 C 0 0 0 0 0 0 0.7798 -1.3062 -0.5216 C 0 0 0 0 0 0 -0.2573 -0.3618 -0.6446 C 0 0 0 0 0 0 0.0050 1.0103 -0.4810 C 0 0 0 0 0 0 1.3297 1.4437 -0.2182 C 0 0 0 0 0 0 2.3612 0.4948 -0.0846 C 0 0 0 0 0 0 1.6320 2.7799 -0.0814 O 0 0 0 0 0 0 0.6278 3.6627 -0.5699 C 0 0 0 0 0 0 -0.7501 3.2002 -0.0711 C 0 0 0 0 0 0 -1.0333 1.9065 -0.5919 O 0 0 0 0 0 0 8.5498 -11.1042 0.6851 H 0 0 0 0 0 0 6.3715 -9.9006 0.7454 H 0 0 0 0 0 0 6.3115 -7.4316 0.6723 H 0 0 0 0 0 0 10.6290 -7.3479 0.4712 H 0 0 0 0 0 0 10.6739 -9.8149 0.5488 H 0 0 0 0 0 0 10.5462 -5.0764 0.6932 H 0 0 0 0 0 0 4.6305 -4.3587 1.0766 H 0 0 0 0 0 0 4.7556 -4.4240 -0.6712 H 0 0 0 0 0 0 4.1198 -1.3449 -0.0583 H 0 0 0 0 0 0 0.5339 -2.3480 -0.6600 H 0 0 0 0 0 0 -1.2623 -0.6930 -0.8594 H 0 0 0 0 0 0 3.3609 0.8440 0.1266 H 0 0 0 0 0 0 0.8416 4.6712 -0.2157 H 0 0 0 0 0 0 0.6565 3.6897 -1.6601 H 0 0 0 0 0 0 -0.7803 3.1759 1.0193 H 0 0 0 0 0 0 -1.5259 3.8913 -0.4009 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC02184321 > -0.479761 > 6.04365e-05 > 1 > ZINC02184321-1153 $$$$ ZINC02197016 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.1198 8.1236 -2.5909 C 0 0 0 0 0 0 -0.2108 7.3616 -1.2991 C 0 0 0 0 0 0 0.7129 6.2287 -1.0593 C 0 0 0 0 0 0 1.5022 5.8710 -1.9379 O 0 0 0 0 0 0 0.6210 5.5721 0.2716 C 0 0 0 0 0 0 -0.3115 6.0307 1.1527 C 0 0 0 0 0 0 -1.2394 7.0488 0.7872 N 0 0 0 0 0 0 -1.0975 7.6963 -0.4202 N 0 0 0 0 0 0 -2.4428 7.3379 1.4965 C 0 0 0 0 0 0 -3.2882 6.3002 1.9509 C 0 0 0 0 0 0 -4.4831 6.6015 2.6337 C 0 0 0 0 0 0 -4.8476 7.9432 2.8577 C 0 0 0 0 0 0 -4.0192 8.9828 2.3928 C 0 0 0 0 0 0 -2.8249 8.6804 1.7095 C 0 0 0 0 0 0 -0.3487 5.4425 2.4269 N 0 0 0 0 0 0 -0.2568 6.0819 3.6059 C 0 0 0 0 0 0 -0.2415 7.3053 3.7254 O 0 0 0 0 0 0 -0.1969 5.2269 4.8103 C 0 0 0 0 0 0 -0.4710 5.5305 6.1188 C 0 0 0 0 0 0 -0.2684 4.4313 7.0060 C 0 0 0 0 0 0 0.1709 3.3025 6.3635 C 0 0 0 0 0 0 0.3531 3.5707 4.6502 S 0 0 0 0 0 0 1.5985 4.5199 0.6374 C 0 0 0 0 0 0 1.5936 3.2866 -0.0464 C 0 0 0 0 0 0 2.5060 2.2791 0.3175 C 0 0 0 0 0 0 3.4245 2.4973 1.3630 C 0 0 0 0 0 0 3.4461 3.7359 2.0512 C 0 0 0 0 0 0 2.5346 4.7405 1.6721 C 0 0 0 0 0 0 4.3039 4.0346 3.0864 O 0 0 0 0 0 0 5.2469 3.0496 3.4814 C 0 0 0 0 0 0 -0.3019 7.4646 -3.4397 H 0 0 0 0 0 0 -0.8499 8.9324 -2.6293 H 0 0 0 0 0 0 0.8720 8.5598 -2.7099 H 0 0 0 0 0 0 -3.0253 5.2695 1.7707 H 0 0 0 0 0 0 -5.1216 5.8032 2.9821 H 0 0 0 0 0 0 -5.7633 8.1759 3.3821 H 0 0 0 0 0 0 -4.2954 10.0133 2.5601 H 0 0 0 0 0 0 -2.1881 9.4788 1.3580 H 0 0 0 0 0 0 -0.2118 4.4447 2.4607 H 0 0 0 0 0 0 -0.8060 6.5015 6.4553 H 0 0 0 0 0 0 -0.4449 4.5113 8.0694 H 0 0 0 0 0 0 0.4084 2.3377 6.7895 H 0 0 0 0 0 0 0.8953 3.1124 -0.8532 H 0 0 0 0 0 0 2.5036 1.3359 -0.2092 H 0 0 0 0 0 0 4.1067 1.6997 1.6139 H 0 0 0 0 0 0 2.5524 5.6885 2.1918 H 0 0 0 0 0 0 5.8526 3.4397 4.2992 H 0 0 0 0 0 0 4.7524 2.1457 3.8396 H 0 0 0 0 0 0 5.9224 2.7939 2.6639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02197016 > 51.2328 > 5.42072e-05 > 1 > ZINC02197016-1154 $$$$ ZINC02197229 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.2676 -2.1179 -0.1588 C 0 0 0 0 0 0 -4.0708 -0.6182 -0.0821 C 0 0 0 0 0 0 -5.0236 0.1874 0.5740 C 0 0 0 0 0 0 -4.8415 1.5821 0.6450 C 0 0 0 0 0 0 -3.7012 2.1842 0.0718 C 0 0 0 0 0 0 -2.7595 1.3750 -0.6026 C 0 0 0 0 0 0 -2.9404 -0.0199 -0.6750 C 0 0 0 0 0 0 -3.5376 3.5994 0.1420 N 0 0 0 0 0 0 -2.3101 4.2550 0.4462 C 0 0 0 0 0 0 -2.1340 5.5820 0.1960 C 0 0 0 0 0 0 -3.2882 6.3577 -0.3299 C 0 0 0 0 0 0 -3.2239 7.5573 -0.6110 O 0 0 0 0 0 0 -4.5556 5.6118 -0.5085 C 0 0 0 0 0 0 -4.6179 4.3405 -0.2825 N 0 0 0 0 0 0 -5.7827 6.3466 -0.9688 C 0 0 0 0 0 0 -0.8738 6.2850 0.5285 C 0 0 0 0 0 0 -0.4649 6.4171 1.8747 C 0 0 0 0 0 0 0.7399 7.0777 2.1845 C 0 0 0 0 0 0 1.5339 7.6168 1.1542 C 0 0 0 0 0 0 1.1220 7.4988 -0.1872 C 0 0 0 0 0 0 -0.0809 6.8362 -0.5015 C 0 0 0 0 0 0 3.0104 8.4214 1.5350 Cl 0 0 0 0 0 0 -1.2341 3.5405 0.9933 N 0 0 0 0 0 0 -1.2395 2.8518 2.1443 C 0 0 0 0 0 0 -2.2230 2.7099 2.8690 O 0 0 0 0 0 0 0.0697 2.2885 2.5228 C 0 0 0 0 0 0 0.4335 1.5265 3.5990 C 0 0 0 0 0 0 1.8273 1.2716 3.4663 C 0 0 0 0 0 0 2.2165 1.8983 2.3167 C 0 0 0 0 0 0 1.1586 2.5227 1.7284 O 0 0 0 0 0 0 -4.8494 -2.3762 -1.0438 H 0 0 0 0 0 0 -3.3094 -2.6354 -0.2133 H 0 0 0 0 0 0 -4.7976 -2.4855 0.7205 H 0 0 0 0 0 0 -5.8976 -0.2570 1.0272 H 0 0 0 0 0 0 -5.5715 2.1950 1.1529 H 0 0 0 0 0 0 -1.8985 1.8227 -1.0740 H 0 0 0 0 0 0 -2.2105 -0.6262 -1.1913 H 0 0 0 0 0 0 -6.0401 7.1409 -0.2680 H 0 0 0 0 0 0 -5.6154 6.8005 -1.9455 H 0 0 0 0 0 0 -6.6407 5.6788 -1.0502 H 0 0 0 0 0 0 -1.0730 6.0128 2.6723 H 0 0 0 0 0 0 1.0548 7.1760 3.2132 H 0 0 0 0 0 0 1.7287 7.9221 -0.9743 H 0 0 0 0 0 0 -0.3948 6.7588 -1.5328 H 0 0 0 0 0 0 -0.3209 3.6975 0.5948 H 0 0 0 0 0 0 -0.2354 1.1989 4.3824 H 0 0 0 0 0 0 2.4639 0.7027 4.1290 H 0 0 0 0 0 0 3.1605 1.9955 1.7988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 M END > ZINC02197229 > 42.891 > 7.7431e-05 > 1 > ZINC02197229-1155 $$$$ ZINC02198913 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 -2.0094 5.6443 0.3279 C 0 0 0 0 0 0 -2.1831 4.4505 -0.4269 C 0 0 0 0 0 0 -1.3339 3.5172 0.1041 C 0 0 0 0 0 0 -0.6686 4.0580 1.1705 O 0 0 0 0 0 0 -1.0810 5.3503 1.2848 C 0 0 0 0 0 0 -1.1412 2.0923 -0.2639 C 0 0 0 0 0 0 -2.1184 1.4546 -0.6568 O 0 0 0 0 0 0 0.0889 1.5323 -0.1611 N 0 0 0 0 0 0 1.3556 2.2384 0.0593 C 0 0 0 0 0 0 1.9401 1.8253 1.4188 C 0 0 0 0 0 0 2.0930 0.3727 1.5234 N 0 0 0 0 0 0 0.9072 -0.3988 1.1358 C 0 0 0 0 0 0 0.2871 0.0788 -0.1924 C 0 0 0 0 0 0 3.0078 -0.1605 2.3659 C 0 0 0 0 0 0 4.3660 0.1703 2.2921 C 0 0 0 0 0 0 5.2332 -0.4238 3.2400 C 0 0 0 0 0 0 6.5502 0.0793 2.9479 C 0 0 0 0 0 0 7.8315 -0.1067 3.5122 C 0 0 0 0 0 0 8.9586 0.5430 2.9765 C 0 0 0 0 0 0 8.8229 1.3913 1.8617 C 0 0 0 0 0 0 7.5573 1.5921 1.2794 C 0 0 0 0 0 0 6.4299 0.9430 1.8186 C 0 0 0 0 0 0 5.0967 0.9764 1.4256 N 0 0 0 0 0 0 4.7085 1.4712 0.6358 H 0 0 0 0 0 0 10.6716 0.2748 3.7585 Br 0 0 0 0 0 0 4.8038 -1.2691 4.1759 N 0 0 0 0 0 0 3.4953 -1.5151 4.1263 C 0 0 0 0 0 0 2.5846 -1.0255 3.2923 N 0 0 0 0 0 0 -2.5110 6.5924 0.1963 H 0 0 0 0 0 0 -2.8515 4.2798 -1.2588 H 0 0 0 0 0 0 -0.6310 5.9115 2.0918 H 0 0 0 0 0 0 2.0481 1.9575 -0.7352 H 0 0 0 0 0 0 1.2739 3.3216 -0.0171 H 0 0 0 0 0 0 1.2776 2.1566 2.2204 H 0 0 0 0 0 0 2.8872 2.3368 1.5855 H 0 0 0 0 0 0 0.1716 -0.3234 1.9384 H 0 0 0 0 0 0 1.1660 -1.4562 1.0569 H 0 0 0 0 0 0 -0.6374 -0.4725 -0.3737 H 0 0 0 0 0 0 0.9476 -0.1693 -1.0240 H 0 0 0 0 0 0 7.9368 -0.7592 4.3662 H 0 0 0 0 0 0 9.6932 1.8854 1.4555 H 0 0 0 0 0 0 7.4578 2.2423 0.4227 H 0 0 0 0 0 0 3.1230 -2.2048 4.8688 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 28 2 0 0 0 14 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 M END > ZINC02198913 > -62.9127 > 0.000109384 > 1 > ZINC02198913-1156 $$$$ ZINC02200899 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.7249 10.2187 2.1042 C 0 0 0 0 0 0 -2.0171 9.0504 2.9046 N 0 0 0 0 0 0 -1.7249 7.7151 2.6194 C 0 0 0 0 0 0 -2.2433 7.0709 3.7455 C 0 0 0 0 0 0 -2.1254 5.6719 3.8094 C 0 0 0 0 0 0 -1.4943 5.0157 2.7304 C 0 0 0 0 0 0 -1.3550 3.6131 2.7521 C 0 0 0 0 0 0 -0.7305 2.9326 1.6909 C 0 0 0 0 0 0 -0.2416 3.6830 0.5956 C 0 0 0 0 0 0 -0.3804 5.0839 0.5740 C 0 0 0 0 0 0 -1.0033 5.7789 1.6291 C 0 0 0 0 0 0 -1.1099 7.1277 1.5567 N 0 0 0 0 0 0 -0.6395 1.5631 1.7982 O 0 0 0 0 0 0 -0.0131 0.8486 0.7425 C 0 0 0 0 0 0 -2.7996 8.0176 4.6262 C 0 0 0 0 0 0 -2.6677 9.2288 4.1074 N 0 0 0 0 0 0 -3.4236 7.6739 5.8507 N 0 0 0 0 0 0 -3.8394 8.4878 6.8348 C 0 0 0 0 0 0 -3.6067 9.6915 6.9132 O 0 0 0 0 0 0 -4.5343 7.7813 7.9626 C 0 0 0 0 0 0 -4.3475 8.2257 9.2906 C 0 0 0 0 0 0 -5.0017 7.5806 10.3589 C 0 0 0 0 0 0 -5.8567 6.4911 10.1047 C 0 0 0 0 0 0 -6.0638 6.0544 8.7828 C 0 0 0 0 0 0 -5.4108 6.6986 7.7150 C 0 0 0 0 0 0 -7.1183 4.7277 8.4663 Cl 0 0 0 0 0 0 -2.6551 10.7087 1.8175 H 0 0 0 0 0 0 -1.1129 10.9137 2.6790 H 0 0 0 0 0 0 -1.1830 9.9272 1.2040 H 0 0 0 0 0 0 -2.5041 5.1202 4.6565 H 0 0 0 0 0 0 -1.7283 3.0409 3.5889 H 0 0 0 0 0 0 0.2452 3.2108 -0.2434 H 0 0 0 0 0 0 -0.0011 5.6410 -0.2701 H 0 0 0 0 0 0 -0.0196 -0.2162 0.9752 H 0 0 0 0 0 0 1.0273 1.1520 0.6178 H 0 0 0 0 0 0 -0.5449 0.9827 -0.2005 H 0 0 0 0 0 0 -3.5930 6.6980 6.0141 H 0 0 0 0 0 0 -3.6982 9.0684 9.4890 H 0 0 0 0 0 0 -4.8507 7.9253 11.3718 H 0 0 0 0 0 0 -6.3614 5.9957 10.9213 H 0 0 0 0 0 0 -5.6066 6.3612 6.7079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC02200899 > -9.5241 > 8.19921e-05 > 1 > ZINC02200899-1157 $$$$ ZINC02201238 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.6188 3.7523 2.7646 C 0 0 0 0 0 0 -3.5511 3.5294 1.2452 C 0 0 0 0 0 0 -2.3248 4.0805 0.6424 N 0 0 0 0 0 0 -1.1665 3.3476 0.6650 C 0 0 0 0 0 0 -1.0638 2.1119 1.3612 C 0 0 0 0 0 0 0.1304 1.3671 1.3675 C 0 0 0 0 0 0 1.2573 1.8368 0.6754 C 0 0 0 0 0 0 1.1824 3.0547 -0.0202 C 0 0 0 0 0 0 -0.0153 3.8073 -0.0287 C 0 0 0 0 0 0 -0.0532 5.0890 -0.7742 C 0 0 0 0 0 0 0.9221 5.4954 -1.4137 O 0 0 0 0 0 0 -1.3219 5.8503 -0.7131 C 0 0 0 0 0 0 -2.3672 5.3360 -0.0055 C 0 0 0 0 0 0 -3.5536 6.0872 0.0329 N 0 0 0 0 0 0 -3.8696 6.9809 0.9864 C 0 0 0 0 0 0 -3.1895 7.1877 1.9905 O 0 0 0 0 0 0 -5.1194 7.7621 0.7102 C 0 0 0 0 0 0 -6.3044 7.0879 0.3316 C 0 0 0 0 0 0 -7.4888 7.8092 0.0833 C 0 0 0 0 0 0 -7.4982 9.2105 0.2145 C 0 0 0 0 0 0 -6.3236 9.8876 0.5944 C 0 0 0 0 0 0 -5.1369 9.1711 0.8438 C 0 0 0 0 0 0 -4.0191 9.8583 1.1815 F 0 0 0 0 0 0 -1.4026 7.1232 -1.3777 C 0 0 0 0 0 0 -1.2841 8.3144 -0.7087 C 0 0 0 0 0 0 -1.3908 9.4315 -1.5886 C 0 0 0 0 0 0 -1.5631 9.0639 -2.9006 C 0 0 0 0 0 0 -1.5934 7.3295 -3.0943 S 0 0 0 0 0 0 -4.5272 3.3160 3.1794 H 0 0 0 0 0 0 -2.7714 3.3081 3.2852 H 0 0 0 0 0 0 -3.6244 4.8130 3.0111 H 0 0 0 0 0 0 -4.4437 3.9508 0.7851 H 0 0 0 0 0 0 -3.6339 2.4670 1.0163 H 0 0 0 0 0 0 -1.8891 1.6988 1.9173 H 0 0 0 0 0 0 0.1807 0.4332 1.9081 H 0 0 0 0 0 0 2.1767 1.2685 0.6789 H 0 0 0 0 0 0 2.0537 3.4142 -0.5503 H 0 0 0 0 0 0 -4.1018 6.1187 -0.8119 H 0 0 0 0 0 0 -6.3145 6.0108 0.2456 H 0 0 0 0 0 0 -8.3922 7.2880 -0.2012 H 0 0 0 0 0 0 -8.4050 9.7672 0.0269 H 0 0 0 0 0 0 -6.3252 10.9630 0.6947 H 0 0 0 0 0 0 -1.1431 8.4220 0.3586 H 0 0 0 0 0 0 -1.3330 10.4496 -1.2301 H 0 0 0 0 0 0 -1.6596 9.7034 -3.7661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC02201238 > 45.349 > 0.000113845 > 1 > ZINC02201238-1158 $$$$ ZINC02201351 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.8178 0.3388 2.9285 C 0 0 0 0 0 0 -0.5587 0.6356 2.3498 C 0 0 0 0 0 0 -1.5584 0.4146 3.0278 O 0 0 0 0 0 0 -0.5777 1.1569 1.1115 N 0 0 0 0 0 0 -1.7070 1.5133 0.3269 C 0 0 0 0 0 0 -1.5442 2.5318 -0.6364 C 0 0 0 0 0 0 -2.6222 2.9169 -1.4566 C 0 0 0 0 0 0 -3.8700 2.2784 -1.3265 C 0 0 0 0 0 0 -4.0403 1.2475 -0.3788 C 0 0 0 0 0 0 -2.9585 0.8622 0.4388 C 0 0 0 0 0 0 -5.3247 0.5718 -0.2442 C 0 0 0 0 0 0 -5.4519 -0.7509 -0.3903 N 0 0 0 0 0 0 -6.7885 -1.0248 -0.2170 N 0 0 0 0 0 0 -7.3638 0.1530 0.0284 C 0 0 0 0 0 0 -6.4969 1.1837 0.0320 N 0 0 0 0 0 0 -6.7659 2.5913 0.2776 C 0 0 0 0 0 0 -9.0877 0.3855 0.3269 S 0 0 0 0 0 0 -9.6803 -1.2938 -0.0415 C 0 0 0 0 0 0 -11.1860 -1.3584 0.1419 C 0 0 0 0 0 0 -11.7357 -1.3209 1.4416 C 0 0 0 0 0 0 -13.1311 -1.3811 1.6249 C 0 0 0 0 0 0 -13.9836 -1.4791 0.5082 C 0 0 0 0 0 0 -13.4388 -1.5157 -0.7903 C 0 0 0 0 0 0 -12.0442 -1.4553 -0.9755 C 0 0 0 0 0 0 -11.5375 -1.4921 -2.2309 F 0 0 0 0 0 0 1.3957 1.2568 3.0339 H 0 0 0 0 0 0 0.7229 -0.1174 3.9145 H 0 0 0 0 0 0 1.3633 -0.3530 2.2869 H 0 0 0 0 0 0 0.3218 1.3735 0.7141 H 0 0 0 0 0 0 -0.5940 3.0334 -0.7492 H 0 0 0 0 0 0 -2.4907 3.7008 -2.1885 H 0 0 0 0 0 0 -4.6942 2.5694 -1.9619 H 0 0 0 0 0 0 -3.1080 0.0574 1.1451 H 0 0 0 0 0 0 -7.1470 3.0546 -0.6324 H 0 0 0 0 0 0 -7.5075 2.6977 1.0697 H 0 0 0 0 0 0 -5.8577 3.1053 0.5920 H 0 0 0 0 0 0 -9.3999 -1.5681 -1.0592 H 0 0 0 0 0 0 -9.2040 -2.0105 0.6285 H 0 0 0 0 0 0 -11.0843 -1.2407 2.3002 H 0 0 0 0 0 0 -13.5468 -1.3502 2.6221 H 0 0 0 0 0 0 -15.0541 -1.5248 0.6462 H 0 0 0 0 0 0 -14.0877 -1.5898 -1.6502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 33 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 M END > ZINC02201351 > 0.572438 > 6.65303e-05 > 1 > ZINC02201351-1159 $$$$ ZINC02201803 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.1492 -3.0445 0.3707 C 0 0 0 0 0 0 -0.1338 -2.5439 -0.9125 C 0 0 0 0 0 0 -0.1565 -1.1550 -1.1334 C 0 0 0 0 0 0 0.0948 -0.2586 -0.0766 C 0 0 0 0 0 0 0.3522 -0.7522 1.2320 C 0 0 0 0 0 0 0.3947 -2.1543 1.4340 C 0 0 0 0 0 0 0.6129 0.1820 2.3859 C 0 0 0 0 0 0 1.1415 1.2800 2.2009 O 0 0 0 0 0 0 0.1578 -0.2339 3.5782 N 0 0 0 0 0 0 0.2811 0.4718 4.7267 N 0 0 0 0 0 0 -0.2155 -0.0429 5.7918 C 0 0 0 0 0 0 -0.1531 0.6132 7.1075 C 0 0 0 0 0 0 -0.1062 -0.2234 8.2434 C 0 0 0 0 0 0 -0.0360 0.3460 9.5292 C 0 0 0 0 0 0 0.0250 -0.4783 10.6707 C 0 0 0 0 0 0 0.1042 0.0937 11.9528 C 0 0 0 0 0 0 0.0966 1.5048 12.0921 C 0 0 0 0 0 0 0.0461 2.3186 10.9442 C 0 0 0 0 0 0 -0.0223 1.7582 9.6513 C 0 0 0 0 0 0 -0.0804 2.5572 8.5653 N 0 0 0 0 0 0 -0.1456 2.0201 7.3264 C 0 0 0 0 0 0 -0.2874 3.1681 6.0397 Cl 0 0 0 0 0 0 0.1466 2.1006 13.3320 O 0 0 0 0 0 0 -0.1592 1.2311 14.4164 C 0 0 0 0 0 0 0.6051 -0.0908 14.2446 C 0 0 0 0 0 0 0.1790 -0.7351 13.0486 O 0 0 0 0 0 0 0.0820 1.0780 -0.3609 O 0 0 0 0 0 0 0.1837 -4.1120 0.5360 H 0 0 0 0 0 0 -0.3216 -3.2221 -1.7322 H 0 0 0 0 0 0 -0.3595 -0.7712 -2.1230 H 0 0 0 0 0 0 0.6299 -2.5646 2.4048 H 0 0 0 0 0 0 -0.3291 -1.1136 3.6366 H 0 0 0 0 0 0 -0.6885 -1.0256 5.7484 H 0 0 0 0 0 0 -0.1108 -1.2983 8.1349 H 0 0 0 0 0 0 0.0218 -1.5537 10.5741 H 0 0 0 0 0 0 0.0511 3.3925 11.0610 H 0 0 0 0 0 0 0.1258 1.7170 15.3497 H 0 0 0 0 0 0 -1.2351 1.0551 14.4586 H 0 0 0 0 0 0 1.6812 0.0855 14.2077 H 0 0 0 0 0 0 0.4148 -0.7527 15.0896 H 0 0 0 0 0 0 0.4484 1.5897 0.3559 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC02201803 > 31.4147 > 7.06616e-05 > 1 > ZINC02201803-1160 $$$$ ZINC02203870 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -2.2468 2.4388 -3.4611 C 0 0 0 0 0 0 -1.3323 3.3249 -2.8594 C 0 0 0 0 0 0 -0.5871 2.9139 -1.7368 C 0 0 0 0 0 0 -0.7519 1.6139 -1.2142 C 0 0 0 0 0 0 -1.6736 0.7310 -1.8154 C 0 0 0 0 0 0 -2.4185 1.1425 -2.9380 C 0 0 0 0 0 0 0.0486 1.1724 -0.0043 C 0 0 0 0 0 0 -0.8497 1.5938 1.5118 S 0 0 0 0 0 0 0.1696 1.0343 2.8313 C 0 0 0 0 0 0 1.3569 0.4114 2.5846 N 0 0 0 0 0 0 1.7099 0.2089 3.8448 C 0 0 0 0 0 0 0.8284 0.6421 4.7490 N 0 0 0 0 0 0 -0.2053 1.2245 4.0894 N 0 0 0 0 0 0 0.9573 0.6391 6.1978 C 0 0 2 0 0 0 1.2151 1.6659 6.4612 H 0 0 0 0 0 0 2.1088 -0.3133 6.6678 C 0 0 2 0 0 0 1.6671 -1.2772 6.9176 H 0 0 0 0 0 0 2.7879 0.1708 7.9692 C 0 0 0 0 0 0 2.2740 1.0152 8.6986 O 0 0 0 0 0 0 4.1313 -0.4573 8.3653 C 0 0 0 0 0 0 4.6443 -1.5567 7.4085 C 0 0 0 0 0 0 4.3194 -1.2633 5.9597 C 0 0 0 0 0 0 3.1737 -0.6588 5.6058 C 0 0 0 0 0 0 2.8791 -0.3900 4.2754 N 0 0 0 0 0 0 -0.3824 0.2757 6.8425 C 0 0 0 0 0 0 -0.9468 -1.0070 6.6490 C 0 0 0 0 0 0 -2.1801 -1.3406 7.2417 C 0 0 0 0 0 0 -2.8605 -0.3933 8.0299 C 0 0 0 0 0 0 -2.3081 0.8880 8.2192 C 0 0 0 0 0 0 -1.0763 1.2249 7.6269 C 0 0 0 0 0 0 -0.5713 2.4672 7.8151 F 0 0 0 0 0 0 -2.8203 2.7553 -4.3202 H 0 0 0 0 0 0 -1.2054 4.3218 -3.2559 H 0 0 0 0 0 0 0.1066 3.6009 -1.2741 H 0 0 0 0 0 0 -1.8157 -0.2618 -1.4136 H 0 0 0 0 0 0 -3.1249 0.4649 -3.3951 H 0 0 0 0 0 0 0.2240 0.0967 -0.0368 H 0 0 0 0 0 0 1.0242 1.6593 0.0033 H 0 0 0 0 0 0 4.0597 -0.8417 9.3828 H 0 0 0 0 0 0 4.8561 0.3564 8.3948 H 0 0 0 0 0 0 4.2202 -2.5260 7.6733 H 0 0 0 0 0 0 5.7257 -1.6477 7.5140 H 0 0 0 0 0 0 5.0509 -1.5648 5.2220 H 0 0 0 0 0 0 3.5290 -0.6521 3.5487 H 0 0 0 0 0 0 -0.4391 -1.7375 6.0367 H 0 0 0 0 0 0 -2.6069 -2.3215 7.0881 H 0 0 0 0 0 0 -3.8077 -0.6449 8.4842 H 0 0 0 0 0 0 -2.8279 1.6216 8.8171 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 M END > ZINC02203870 > 14_R_12_25_16_15 > 16_S_18_23_14_17 > 14.5296 > 9.19785e-05 > 1 > 14_R_12_25_16_15 > 16_S_18_23_14_17 > 14_R_12_25_16_15 > 16_S_18_23_14_17 > ZINC02203870-1161 $$$$ ZINC02203872 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -4.7145 -0.4370 -9.5341 C 0 0 0 0 0 0 -4.6362 -1.4362 -8.5446 C 0 0 0 0 0 0 -4.5526 -1.0770 -7.1851 C 0 0 0 0 0 0 -4.5503 0.2831 -6.8105 C 0 0 0 0 0 0 -4.6223 1.2816 -7.8046 C 0 0 0 0 0 0 -4.7059 0.9219 -9.1639 C 0 0 0 0 0 0 -4.4579 0.6706 -5.3472 C 0 0 0 0 0 0 -2.7203 0.8726 -4.8754 S 0 0 0 0 0 0 -2.7452 1.3145 -3.1732 C 0 0 0 0 0 0 -3.9222 1.4205 -2.4935 N 0 0 0 0 0 0 -3.4127 1.7610 -1.3196 C 0 0 0 0 0 0 -2.0800 1.8336 -1.2882 N 0 0 0 0 0 0 -1.6104 1.5616 -2.5325 N 0 0 0 0 0 0 -1.2322 2.2537 -0.1835 C 0 0 1 0 0 0 -0.9403 3.2770 -0.4239 H 0 0 0 0 0 0 -2.0163 2.2512 1.1727 C 0 0 1 0 0 0 -1.8278 1.2998 1.6684 H 0 0 0 0 0 0 -1.5070 3.3290 2.1567 C 0 0 0 0 0 0 -0.4249 3.8906 2.0069 O 0 0 0 0 0 0 -2.3785 3.6732 3.3726 C 0 0 0 0 0 0 -3.6825 2.8532 3.4931 C 0 0 0 0 0 0 -4.3073 2.5550 2.1473 C 0 0 0 0 0 0 -3.5543 2.3122 1.0622 C 0 0 0 0 0 0 -4.1308 2.0399 -0.1716 N 0 0 0 0 0 0 0.0197 1.3753 -0.1201 C 0 0 0 0 0 0 -0.0869 -0.0051 0.1704 C 0 0 0 0 0 0 1.0653 -0.8131 0.2277 C 0 0 0 0 0 0 2.3327 -0.2480 -0.0083 C 0 0 0 0 0 0 2.4446 1.1236 -0.3064 C 0 0 0 0 0 0 1.2947 1.9335 -0.3658 C 0 0 0 0 0 0 1.4276 3.2474 -0.6650 F 0 0 0 0 0 0 -4.7756 -0.7126 -10.5769 H 0 0 0 0 0 0 -4.6359 -2.4785 -8.8287 H 0 0 0 0 0 0 -4.4844 -1.8479 -6.4312 H 0 0 0 0 0 0 -4.6074 2.3257 -7.5271 H 0 0 0 0 0 0 -4.7588 1.6888 -9.9229 H 0 0 0 0 0 0 -4.9188 -0.0947 -4.7219 H 0 0 0 0 0 0 -4.9949 1.6024 -5.1670 H 0 0 0 0 0 0 -2.6289 4.7305 3.2838 H 0 0 0 0 0 0 -1.7816 3.5741 4.2793 H 0 0 0 0 0 0 -4.4003 3.4083 4.0978 H 0 0 0 0 0 0 -3.4982 1.9109 4.0105 H 0 0 0 0 0 0 -5.3879 2.5438 2.0996 H 0 0 0 0 0 0 -5.1354 2.0173 -0.2685 H 0 0 0 0 0 0 -1.0553 -0.4514 0.3415 H 0 0 0 0 0 0 0.9768 -1.8674 0.4478 H 0 0 0 0 0 0 3.2184 -0.8651 0.0326 H 0 0 0 0 0 0 3.4131 1.5621 -0.4950 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 M END > ZINC02203872 > 14_S_12_25_16_15 > 16_R_18_23_14_17 > 14.5296 > 9.58909e-05 > 1 > 14_S_12_25_16_15 > 16_R_18_23_14_17 > 14_S_12_25_16_15 > 16_R_18_23_14_17 > ZINC02203872-1162 $$$$ ZINC02204697 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.1422 4.5019 1.4351 C 0 0 0 0 0 0 -0.1462 3.7544 0.0929 C 0 0 0 0 0 0 1.0919 2.9856 -0.1250 N 0 0 0 0 0 0 2.2742 3.6527 -0.2840 C 0 0 0 0 0 0 2.3253 5.0036 -0.7177 C 0 0 0 0 0 0 3.5511 5.6847 -0.8413 C 0 0 0 0 0 0 4.7554 5.0303 -0.5342 C 0 0 0 0 0 0 4.7284 3.6898 -0.1119 C 0 0 0 0 0 0 3.4996 3.0010 0.0095 C 0 0 0 0 0 0 3.4976 1.5775 0.4266 C 0 0 0 0 0 0 4.5245 1.0142 0.8175 O 0 0 0 0 0 0 2.2003 0.8639 0.3200 C 0 0 0 0 0 0 1.0842 1.5789 0.0021 C 0 0 0 0 0 0 -0.1082 0.8458 -0.1438 N 0 0 0 0 0 0 -0.9198 0.8287 -1.2175 C 0 0 0 0 0 0 -0.8271 1.6122 -2.1616 O 0 0 0 0 0 0 -1.9975 -0.1850 -1.2111 C 0 0 0 0 0 0 -3.1301 -0.2679 -1.9796 C 0 0 0 0 0 0 -3.9239 -1.4185 -1.6917 C 0 0 0 0 0 0 -3.3811 -2.2077 -0.7109 C 0 0 0 0 0 0 -1.8752 -1.5542 -0.1234 S 0 0 0 0 0 0 2.1668 -0.6101 0.4645 C 0 0 0 0 0 0 2.3541 -1.2005 1.7327 C 0 0 0 0 0 0 2.3037 -2.6012 1.8720 C 0 0 0 0 0 0 2.0704 -3.4147 0.7458 C 0 0 0 0 0 0 1.8943 -2.8287 -0.5229 C 0 0 0 0 0 0 1.9470 -1.4288 -0.6654 C 0 0 0 0 0 0 -0.0207 3.8065 2.2658 H 0 0 0 0 0 0 0.6604 5.2364 1.4956 H 0 0 0 0 0 0 -1.0832 5.0319 1.5820 H 0 0 0 0 0 0 -0.3199 4.4369 -0.7383 H 0 0 0 0 0 0 -1.0272 3.1179 0.0958 H 0 0 0 0 0 0 1.4303 5.5483 -0.9713 H 0 0 0 0 0 0 3.5650 6.7122 -1.1742 H 0 0 0 0 0 0 5.6979 5.5507 -0.6289 H 0 0 0 0 0 0 5.6578 3.1852 0.1134 H 0 0 0 0 0 0 -0.2300 0.0739 0.4947 H 0 0 0 0 0 0 -3.4032 0.4583 -2.7320 H 0 0 0 0 0 0 -4.8492 -1.6231 -2.2117 H 0 0 0 0 0 0 -3.7659 -3.1323 -0.3033 H 0 0 0 0 0 0 2.5403 -0.5812 2.5987 H 0 0 0 0 0 0 2.4499 -3.0519 2.8430 H 0 0 0 0 0 0 2.0351 -4.4893 0.8537 H 0 0 0 0 0 0 1.7223 -3.4525 -1.3882 H 0 0 0 0 0 0 1.8118 -0.9823 -1.6410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02204697 > 49.1777 > 0.000100211 > 1 > ZINC02204697-1163 $$$$ ZINC02206663 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 5.7620 -1.1035 0.9399 C 0 0 0 0 0 0 4.5515 -0.3258 0.5070 C 0 0 0 0 0 0 4.6571 1.1415 0.3321 C 0 0 0 0 0 0 5.7098 1.7274 0.5992 O 0 0 0 0 0 0 3.4418 1.8347 -0.1699 C 0 0 0 0 0 0 2.3253 1.0908 -0.4029 C 0 0 0 0 0 0 2.2837 -0.3005 -0.0983 N 0 0 0 0 0 0 3.4344 -0.9433 0.3020 N 0 0 0 0 0 0 1.0870 -1.0700 0.0031 C 0 0 0 0 0 0 -0.0410 -0.5754 0.6966 C 0 0 0 0 0 0 -1.2099 -1.3545 0.8038 C 0 0 0 0 0 0 -1.2559 -2.6389 0.2281 C 0 0 0 0 0 0 -0.1299 -3.1455 -0.4491 C 0 0 0 0 0 0 1.0386 -2.3659 -0.5552 C 0 0 0 0 0 0 1.2022 1.7493 -0.9271 N 0 0 0 0 0 0 0.5502 1.4358 -2.0597 C 0 0 0 0 0 0 0.8055 0.4499 -2.7484 O 0 0 0 0 0 0 -0.5456 2.3447 -2.4583 C 0 0 0 0 0 0 -1.5913 2.1358 -3.3199 C 0 0 0 0 0 0 -2.4375 3.2757 -3.4652 C 0 0 0 0 0 0 -2.0197 4.3474 -2.7189 C 0 0 0 0 0 0 -0.5692 3.9784 -1.8245 S 0 0 0 0 0 0 3.5027 3.2781 -0.4956 C 0 0 0 0 0 0 3.4119 3.7104 -1.8377 C 0 0 0 0 0 0 3.4470 5.0851 -2.1405 C 0 0 0 0 0 0 3.5832 6.0311 -1.1060 C 0 0 0 0 0 0 3.6893 5.6026 0.2316 C 0 0 0 0 0 0 3.6513 4.2282 0.5376 C 0 0 0 0 0 0 6.5741 -0.9796 0.2234 H 0 0 0 0 0 0 6.1145 -0.7568 1.9114 H 0 0 0 0 0 0 5.5442 -2.1686 1.0209 H 0 0 0 0 0 0 -0.0100 0.4011 1.1544 H 0 0 0 0 0 0 -2.0694 -0.9680 1.3313 H 0 0 0 0 0 0 -2.1520 -3.2373 0.3090 H 0 0 0 0 0 0 -0.1594 -4.1310 -0.8899 H 0 0 0 0 0 0 1.8997 -2.7540 -1.0790 H 0 0 0 0 0 0 0.9959 2.6558 -0.5379 H 0 0 0 0 0 0 -1.7661 1.2058 -3.8423 H 0 0 0 0 0 0 -3.3072 3.2677 -4.1071 H 0 0 0 0 0 0 -2.4671 5.3290 -2.6455 H 0 0 0 0 0 0 3.3116 2.9885 -2.6367 H 0 0 0 0 0 0 3.3748 5.4130 -3.1676 H 0 0 0 0 0 0 3.6164 7.0857 -1.3397 H 0 0 0 0 0 0 3.8064 6.3283 1.0235 H 0 0 0 0 0 0 3.7414 3.9058 1.5654 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02206663 > 50.5852 > 7.49485e-05 > 1 > ZINC02206663-1164 $$$$ ZINC02208624 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.9204 -2.1158 3.0684 C 0 0 0 0 0 0 -1.4938 -0.9012 2.4700 O 0 0 0 0 0 0 -0.5521 -0.1371 3.1285 C 0 0 0 0 0 0 0.0223 -0.5062 4.3688 C 0 0 0 0 0 0 0.9467 0.3400 5.0043 C 0 0 0 0 0 0 1.3098 1.5615 4.4122 C 0 0 0 0 0 0 0.7686 1.9463 3.1628 C 0 0 0 0 0 0 -0.1623 1.0863 2.5295 C 0 0 0 0 0 0 -0.7185 1.4812 1.3383 O 0 0 0 0 0 0 -0.2752 0.7374 0.2129 C 0 0 0 0 0 0 -0.7117 1.3998 -1.0770 C 0 0 0 0 0 0 -1.9297 1.0326 -1.6865 C 0 0 0 0 0 0 -2.3369 1.6546 -2.8836 C 0 0 0 0 0 0 -1.5277 2.6474 -3.4708 C 0 0 0 0 0 0 -0.3150 3.0201 -2.8606 C 0 0 0 0 0 0 0.0921 2.3984 -1.6654 C 0 0 0 0 0 0 0.4591 3.9767 -3.4240 F 0 0 0 0 0 0 1.1231 3.2768 2.4803 C 0 0 1 0 0 0 0.2065 3.8024 2.2085 H 0 0 0 0 0 0 1.9025 4.2211 3.2632 N 0 0 0 0 0 0 3.2256 4.0861 3.4168 C 0 0 0 0 0 0 3.8759 4.7680 4.2055 O 0 0 0 0 0 0 3.8634 3.0859 2.5000 C 0 0 0 0 0 0 5.2039 2.6782 2.6612 C 0 0 0 0 0 0 5.7815 1.7881 1.7333 C 0 0 0 0 0 0 5.0254 1.3190 0.6398 C 0 0 0 0 0 0 3.6877 1.7304 0.4749 C 0 0 0 0 0 0 3.1019 2.6024 1.4129 C 0 0 0 0 0 0 1.7917 3.0061 1.2734 O 0 0 0 0 0 0 -2.3836 -1.9408 4.0404 H 0 0 0 0 0 0 -2.6664 -2.5877 2.4291 H 0 0 0 0 0 0 -1.0927 -2.8172 3.1811 H 0 0 0 0 0 0 -0.2377 -1.4297 4.8620 H 0 0 0 0 0 0 1.3737 0.0546 5.9550 H 0 0 0 0 0 0 2.0116 2.1904 4.9377 H 0 0 0 0 0 0 -0.6691 -0.2785 0.2361 H 0 0 0 0 0 0 0.8123 0.6499 0.2200 H 0 0 0 0 0 0 -2.5543 0.2768 -1.2313 H 0 0 0 0 0 0 -3.2702 1.3731 -3.3493 H 0 0 0 0 0 0 -1.8346 3.1290 -4.3874 H 0 0 0 0 0 0 1.0203 2.6955 -1.2005 H 0 0 0 0 0 0 1.4536 5.0531 3.6080 H 0 0 0 0 0 0 5.7888 3.0587 3.4870 H 0 0 0 0 0 0 6.8089 1.4757 1.8539 H 0 0 0 0 0 0 5.4730 0.6447 -0.0757 H 0 0 0 0 0 0 3.1108 1.3709 -0.3641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC02208624 > 18_S_29_20_7_19 > 1.27479 > 9.29081e-05 > 1 > 18_S_29_20_7_19 > 18_S_29_20_7_19 > ZINC02208624-1165 $$$$ ZINC02209360 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.6169 1.4332 -0.7915 C 0 0 0 0 0 0 -1.2208 1.8955 -0.4275 C 0 0 0 0 0 0 -0.2036 0.9503 -0.1892 C 0 0 0 0 0 0 1.0905 1.3829 0.1543 C 0 0 0 0 0 0 1.3746 2.7579 0.2587 C 0 0 0 0 0 0 0.3623 3.7170 0.0128 C 0 0 0 0 0 0 -0.9360 3.2724 -0.3203 C 0 0 0 0 0 0 0.5602 5.1216 0.1170 N 0 0 0 0 0 0 1.7055 5.8255 0.1106 C 0 0 0 0 0 0 2.8266 5.3377 -0.0128 O 0 0 0 0 0 0 1.5471 7.3374 0.2502 C 0 0 0 0 0 0 2.8921 8.0822 0.2504 C 0 0 0 0 0 0 2.7052 9.5491 0.3893 C 0 0 0 0 0 0 2.6212 10.2378 1.5248 N 0 0 0 0 0 0 2.4000 11.4893 1.0345 C 0 0 0 0 0 0 2.2520 11.5980 -0.2791 N 0 0 0 0 0 0 2.4649 10.2850 -0.7243 O 0 0 0 0 0 0 2.1980 12.6339 1.9447 C 0 0 0 0 0 0 1.3064 12.4851 3.0326 C 0 0 0 0 0 0 1.0601 13.5433 3.9287 C 0 0 0 0 0 0 1.7121 14.7757 3.7496 C 0 0 0 0 0 0 2.6115 14.9390 2.6803 C 0 0 0 0 0 0 2.8601 13.8796 1.7836 C 0 0 0 0 0 0 4.0138 14.1463 0.5229 Cl 0 0 0 0 0 0 -3.2298 1.3436 0.1058 H 0 0 0 0 0 0 -3.0974 2.1405 -1.4681 H 0 0 0 0 0 0 -2.5900 0.4621 -1.2867 H 0 0 0 0 0 0 -0.4099 -0.1078 -0.2654 H 0 0 0 0 0 0 1.8701 0.6590 0.3415 H 0 0 0 0 0 0 2.3760 3.0501 0.5368 H 0 0 0 0 0 0 -1.7244 3.9879 -0.5028 H 0 0 0 0 0 0 -0.2833 5.6696 0.1594 H 0 0 0 0 0 0 0.9279 7.7034 -0.5695 H 0 0 0 0 0 0 1.0145 7.5510 1.1777 H 0 0 0 0 0 0 3.5238 7.7341 1.0685 H 0 0 0 0 0 0 3.4386 7.8888 -0.6737 H 0 0 0 0 0 0 0.8045 11.5386 3.1739 H 0 0 0 0 0 0 0.3727 13.4077 4.7517 H 0 0 0 0 0 0 1.5291 15.5922 4.4335 H 0 0 0 0 0 0 3.1227 15.8814 2.5470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 M END > ZINC02209360 > -1.54316 > 8.21321e-05 > 1 > ZINC02209360-1166 $$$$ ZINC02209399 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.5818 3.7899 -0.2568 C 0 0 0 0 0 0 -1.2459 3.0770 -0.2139 C 0 0 0 0 0 0 -1.1861 1.6766 -0.3489 C 0 0 0 0 0 0 0.0583 1.0226 -0.3093 C 0 0 0 0 0 0 1.2411 1.7679 -0.1366 C 0 0 0 0 0 0 1.2071 3.1761 -0.0017 C 0 0 0 0 0 0 -0.0556 3.8149 -0.0437 C 0 0 0 0 0 0 2.4558 3.9538 0.1784 C 0 0 0 0 0 0 3.6771 3.3495 0.1947 N 0 0 0 0 0 0 4.4648 4.4027 0.3921 C 0 0 0 0 0 0 3.8068 5.5870 0.4439 O 0 0 0 0 0 0 2.4458 5.2750 0.3124 N 0 0 0 0 0 0 5.9494 4.4056 0.4326 C 0 0 0 0 0 0 6.5521 4.5607 -0.9731 C 0 0 0 0 0 0 8.0781 4.5389 -0.9678 C 0 0 0 0 0 0 8.6871 4.6216 0.0958 O 0 0 0 0 0 0 8.6630 4.4452 -2.1746 N 0 0 0 0 0 0 10.0478 4.3957 -2.4997 C 0 0 0 0 0 0 10.4104 4.7051 -3.8290 C 0 0 0 0 0 0 11.7592 4.6611 -4.2321 C 0 0 0 0 0 0 12.7587 4.2979 -3.3101 C 0 0 0 0 0 0 12.4084 3.9746 -1.9863 C 0 0 0 0 0 0 11.0600 4.0191 -1.5816 C 0 0 0 0 0 0 13.6336 3.5159 -0.8623 Cl 0 0 0 0 0 0 -2.8124 4.0957 -1.2775 H 0 0 0 0 0 0 -3.3830 3.1406 0.0972 H 0 0 0 0 0 0 -2.5681 4.6796 0.3737 H 0 0 0 0 0 0 -2.0904 1.0999 -0.4824 H 0 0 0 0 0 0 0.1075 -0.0519 -0.4107 H 0 0 0 0 0 0 2.1897 1.2512 -0.1069 H 0 0 0 0 0 0 -0.1087 4.8897 0.0568 H 0 0 0 0 0 0 6.2760 5.2181 1.0833 H 0 0 0 0 0 0 6.2862 3.4771 0.8950 H 0 0 0 0 0 0 6.1874 3.7547 -1.6112 H 0 0 0 0 0 0 6.2160 5.4992 -1.4152 H 0 0 0 0 0 0 8.0337 4.4586 -2.9612 H 0 0 0 0 0 0 9.6588 4.9871 -4.5524 H 0 0 0 0 0 0 12.0287 4.9059 -5.2493 H 0 0 0 0 0 0 13.7944 4.2623 -3.6158 H 0 0 0 0 0 0 10.8285 3.7516 -0.5618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 M END > ZINC02209399 > -8.76855 > 0.000126431 > 1 > ZINC02209399-1167 $$$$ ZINC02209564 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 8.3944 -4.3119 -0.3719 C 0 0 0 0 0 0 8.3265 -2.8086 -0.0974 C 0 0 0 0 0 0 7.2811 -2.2575 -0.8853 O 0 0 0 0 0 0 7.0468 -0.9026 -0.8056 C 0 0 0 0 0 0 6.0209 -0.3867 -1.6218 C 0 0 0 0 0 0 5.7081 0.9862 -1.6072 C 0 0 0 0 0 0 6.4195 1.8675 -0.7655 C 0 0 0 0 0 0 7.4534 1.3601 0.0477 C 0 0 0 0 0 0 7.7661 -0.0137 0.0317 C 0 0 0 0 0 0 6.0922 3.2906 -0.7268 C 0 0 0 0 0 0 7.0257 4.2477 -0.7856 N 0 0 0 0 0 0 6.3461 5.4478 -0.7363 N 0 0 0 0 0 0 5.0598 5.1146 -0.6400 C 0 0 0 0 0 0 4.8422 3.7893 -0.6193 N 0 0 0 0 0 0 3.6259 3.1217 -0.4986 N 0 0 0 0 0 0 2.4243 3.8079 -0.3958 C 0 0 0 0 0 0 2.3408 5.1546 -0.3709 C 0 0 0 0 0 0 3.7255 6.2522 -0.5288 S 0 0 0 0 0 0 1.2241 2.9815 -0.1924 C 0 0 0 0 0 0 0.4975 3.1394 1.0069 C 0 0 0 0 0 0 -0.6431 2.3534 1.2560 C 0 0 0 0 0 0 -1.0627 1.4052 0.3051 C 0 0 0 0 0 0 -0.3458 1.2472 -0.8962 C 0 0 0 0 0 0 0.7973 2.0330 -1.1576 C 0 0 0 0 0 0 1.5224 1.8528 -2.4813 C 0 0 0 0 0 0 7.4533 -4.7981 -0.1144 H 0 0 0 0 0 0 8.5950 -4.5068 -1.4255 H 0 0 0 0 0 0 9.1858 -4.7807 0.2129 H 0 0 0 0 0 0 9.2811 -2.3458 -0.3529 H 0 0 0 0 0 0 8.1351 -2.6379 0.9631 H 0 0 0 0 0 0 5.4750 -1.0559 -2.2712 H 0 0 0 0 0 0 4.9316 1.3624 -2.2570 H 0 0 0 0 0 0 8.0098 2.0309 0.6874 H 0 0 0 0 0 0 8.5642 -0.3588 0.6709 H 0 0 0 0 0 0 3.6559 2.1156 -0.4101 H 0 0 0 0 0 0 1.3825 5.6398 -0.2525 H 0 0 0 0 0 0 0.8202 3.8597 1.7451 H 0 0 0 0 0 0 -1.1938 2.4766 2.1773 H 0 0 0 0 0 0 -1.9383 0.8011 0.4950 H 0 0 0 0 0 0 -0.6851 0.5210 -1.6208 H 0 0 0 0 0 0 2.4012 1.2223 -2.3513 H 0 0 0 0 0 0 0.8752 1.3814 -3.2214 H 0 0 0 0 0 0 1.8386 2.8133 -2.8896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02209564 > 27.348 > 3.41771e-05 > 1 > ZINC02209564-1168 $$$$ ZINC02209755 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.5477 5.4644 4.8092 C 0 0 0 0 0 0 -0.8272 5.0564 3.5292 C 0 0 0 0 0 0 -1.4319 5.1458 2.3338 C 0 0 0 0 0 0 -0.7499 4.6969 1.1468 C 0 0 0 0 0 0 0.4888 4.1625 1.2264 C 0 0 0 0 0 0 1.1913 4.1081 2.5234 C 0 0 0 0 0 0 2.3521 3.7039 2.6205 O 0 0 0 0 0 0 0.4996 4.5493 3.6232 N 0 0 0 0 0 0 1.1458 4.4294 4.9484 C 0 0 0 0 0 0 1.0473 3.0486 5.5234 C 0 0 0 0 0 0 1.4868 1.8154 5.1240 C 0 0 0 0 0 0 1.0509 0.8913 6.1132 C 0 0 0 0 0 0 0.3764 1.6277 7.0445 C 0 0 0 0 0 0 0.3648 2.9435 6.6987 O 0 0 0 0 0 0 1.2027 3.6225 -0.0129 C 0 0 2 0 0 0 2.1681 4.1271 -0.0405 H 0 0 0 0 0 0 0.4640 4.0317 -1.2922 C 0 0 0 0 0 0 -0.7833 4.5773 -1.2382 C 0 0 0 0 0 0 -1.4183 4.8171 -0.0457 O 0 0 0 0 0 0 -1.5766 4.9839 -2.2945 N 0 0 0 0 0 0 1.2303 3.7857 -2.5590 C 0 0 0 0 0 0 2.4496 3.6139 -2.5920 O 0 0 0 0 0 0 0.4696 3.7679 -3.6759 O 0 0 0 0 0 0 1.0870 3.5193 -4.9278 C 0 0 0 0 0 0 1.3897 2.1012 0.0743 C 0 0 0 0 0 0 0.2396 1.2795 0.1234 C 0 0 0 0 0 0 0.3573 -0.1199 0.2139 C 0 0 0 0 0 0 1.6308 -0.7149 0.2562 C 0 0 0 0 0 0 2.7821 0.0928 0.2072 C 0 0 0 0 0 0 2.6727 1.4944 0.1168 C 0 0 0 0 0 0 4.1332 2.4176 0.0635 Cl 0 0 0 0 0 0 -2.6080 5.6356 4.6199 H 0 0 0 0 0 0 -1.4878 4.6856 5.5707 H 0 0 0 0 0 0 -1.1342 6.3904 5.2100 H 0 0 0 0 0 0 -2.4421 5.5221 2.2539 H 0 0 0 0 0 0 2.2017 4.6929 4.8671 H 0 0 0 0 0 0 0.7769 5.1610 5.6637 H 0 0 0 0 0 0 2.0555 1.6055 4.2283 H 0 0 0 0 0 0 1.2122 -0.1766 6.1397 H 0 0 0 0 0 0 -0.1317 1.3882 7.9676 H 0 0 0 0 0 0 -1.3148 4.7493 -3.2442 H 0 0 0 0 0 0 -2.5351 5.2671 -2.1514 H 0 0 0 0 0 0 0.3405 3.5323 -5.7216 H 0 0 0 0 0 0 1.8353 4.2814 -5.1498 H 0 0 0 0 0 0 1.5738 2.5431 -4.9331 H 0 0 0 0 0 0 -0.7444 1.7256 0.0931 H 0 0 0 0 0 0 -0.5297 -0.7361 0.2521 H 0 0 0 0 0 0 1.7267 -1.7886 0.3265 H 0 0 0 0 0 0 3.7611 -0.3619 0.2402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 M END > ZINC02209755 > 15_R_25_17_5_16 > 47.6669 > 9.42153e-05 > 1 > 15_R_25_17_5_16 > 15_R_25_17_5_16 > ZINC02209755-1169 $$$$ ZINC02209757 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.2050 2.4692 -0.1860 C 0 0 0 0 0 0 0.0814 1.6515 -0.1559 C 0 0 0 0 0 0 1.2821 2.2496 -0.1006 C 0 0 0 0 0 0 2.4833 1.4547 -0.1132 C 0 0 0 0 0 0 2.4157 0.1065 -0.1782 C 0 0 0 0 0 0 1.1058 -0.5662 -0.2857 C 0 0 0 0 0 0 1.0080 -1.7893 -0.4059 O 0 0 0 0 0 0 -0.0084 0.2326 -0.2255 N 0 0 0 0 0 0 -1.3372 -0.4119 -0.3074 C 0 0 0 0 0 0 -1.7568 -0.7239 -1.7122 C 0 0 0 0 0 0 -1.2644 -1.5373 -2.6965 C 0 0 0 0 0 0 -2.1204 -1.3756 -3.8206 C 0 0 0 0 0 0 -3.0740 -0.4751 -3.4405 C 0 0 0 0 0 0 -2.8660 -0.0691 -2.1587 O 0 0 0 0 0 0 3.6802 -0.7530 -0.1640 C 0 0 1 0 0 0 3.6067 -1.3981 -1.0391 H 0 0 0 0 0 0 4.9308 0.1102 -0.3664 C 0 0 0 0 0 0 4.8647 1.4689 -0.2878 C 0 0 0 0 0 0 3.6802 2.1246 -0.0651 O 0 0 0 0 0 0 5.8964 2.3774 -0.4309 N 0 0 0 0 0 0 6.1828 -0.6660 -0.6548 C 0 0 0 0 0 0 6.1822 -1.8371 -1.0367 O 0 0 0 0 0 0 7.3263 0.0280 -0.4621 O 0 0 0 0 0 0 8.5702 -0.6157 -0.6830 C 0 0 0 0 0 0 3.7725 -1.5900 1.1194 C 0 0 0 0 0 0 3.8815 -0.9186 2.3595 C 0 0 0 0 0 0 3.9662 -1.6406 3.5646 C 0 0 0 0 0 0 3.9424 -3.0466 3.5424 C 0 0 0 0 0 0 3.8345 -3.7251 2.3142 C 0 0 0 0 0 0 3.7495 -3.0096 1.1036 C 0 0 0 0 0 0 3.6197 -3.9150 -0.3635 Cl 0 0 0 0 0 0 -1.7413 2.3852 0.7597 H 0 0 0 0 0 0 -0.9889 3.5262 -0.3458 H 0 0 0 0 0 0 -1.8622 2.1589 -0.9991 H 0 0 0 0 0 0 1.3601 3.3270 -0.0614 H 0 0 0 0 0 0 -1.3279 -1.3426 0.2625 H 0 0 0 0 0 0 -2.1099 0.1650 0.1963 H 0 0 0 0 0 0 -0.3943 -2.1741 -2.6145 H 0 0 0 0 0 0 -2.0479 -1.8587 -4.7841 H 0 0 0 0 0 0 -3.9302 -0.0352 -3.9315 H 0 0 0 0 0 0 5.7601 3.3620 -0.2539 H 0 0 0 0 0 0 6.8557 2.0560 -0.4760 H 0 0 0 0 0 0 8.6812 -1.4803 -0.0271 H 0 0 0 0 0 0 8.6554 -0.9515 -1.7174 H 0 0 0 0 0 0 9.3890 0.0740 -0.4794 H 0 0 0 0 0 0 3.9014 0.1615 2.3887 H 0 0 0 0 0 0 4.0493 -1.1155 4.5054 H 0 0 0 0 0 0 4.0066 -3.6057 4.4644 H 0 0 0 0 0 0 3.8157 -4.8047 2.2948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 M END > ZINC02209757 > 15_S_25_17_5_16 > 47.9938 > 7.50786e-05 > 1 > 15_S_25_17_5_16 > 15_S_25_17_5_16 > ZINC02209757-1170 $$$$ ZINC02211311 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 3.3977 -0.8933 -0.0203 C 0 0 0 0 0 0 2.2193 0.0596 -0.1254 C 0 0 0 0 0 0 0.9196 -0.4699 -0.2697 C 0 0 0 0 0 0 -0.1909 0.3853 -0.3706 C 0 0 0 0 0 0 -0.0058 1.7774 -0.3270 C 0 0 0 0 0 0 1.2901 2.3142 -0.1823 C 0 0 0 0 0 0 2.4326 1.4599 -0.0788 C 0 0 0 0 0 0 3.6953 1.9407 0.0602 N 0 0 0 0 0 0 3.8030 3.2959 0.0943 C 0 0 0 0 0 0 2.7597 4.2190 0.0051 C 0 0 0 0 0 0 1.4563 3.7160 -0.1405 C 0 0 0 0 0 0 3.2700 5.5286 0.0777 C 0 0 0 0 0 0 4.5855 5.4794 0.2208 N 0 0 0 0 0 0 4.9089 4.1386 0.2236 N 0 0 0 0 0 0 6.3005 3.7698 0.3584 C 0 0 0 0 0 0 2.4574 6.6881 0.0427 N 0 0 0 0 0 0 2.8354 7.9669 -0.1136 C 0 0 0 0 0 0 3.9605 8.3460 -0.4292 O 0 0 0 0 0 0 1.7081 8.9555 -0.0086 C 0 0 0 0 0 0 0.6789 8.7937 0.9501 C 0 0 0 0 0 0 -0.3627 9.7391 1.0415 C 0 0 0 0 0 0 -0.3805 10.8566 0.1855 C 0 0 0 0 0 0 0.6485 11.0339 -0.7581 C 0 0 0 0 0 0 1.6912 10.0903 -0.8500 C 0 0 0 0 0 0 -1.6580 12.0091 0.2990 Cl 0 0 0 0 0 0 4.1018 -0.7080 -0.8319 H 0 0 0 0 0 0 3.9206 -0.7387 0.9238 H 0 0 0 0 0 0 3.0842 -1.9356 -0.0709 H 0 0 0 0 0 0 0.7695 -1.5391 -0.3044 H 0 0 0 0 0 0 -1.1834 -0.0284 -0.4817 H 0 0 0 0 0 0 -0.8647 2.4280 -0.4059 H 0 0 0 0 0 0 0.6109 4.3824 -0.2197 H 0 0 0 0 0 0 6.8798 4.2226 -0.4461 H 0 0 0 0 0 0 6.6810 4.1186 1.3181 H 0 0 0 0 0 0 6.4048 2.6857 0.3059 H 0 0 0 0 0 0 1.4693 6.5541 0.1580 H 0 0 0 0 0 0 0.6876 7.9588 1.6357 H 0 0 0 0 0 0 -1.1464 9.6160 1.7749 H 0 0 0 0 0 0 0.6406 11.8970 -1.4077 H 0 0 0 0 0 0 2.4848 10.2375 -1.5702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC02211311 > -1.6125 > 9.2266e-05 > 1 > ZINC02211311-1171 $$$$ ZINC02211340 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.2464 6.3639 6.1779 C 0 0 0 0 0 0 -3.3478 5.4140 4.9752 C 0 0 0 0 0 0 -3.8443 6.1646 3.7264 C 0 0 0 0 0 0 -2.0127 4.6722 4.7451 C 0 0 0 0 0 0 -2.0642 3.7450 3.6246 N 0 0 0 0 0 0 -1.5447 3.9431 2.3386 C 0 0 0 0 0 0 -1.7817 2.8598 1.5218 C 0 0 0 0 0 0 -2.4552 1.9342 2.3672 C 0 0 0 0 0 0 -2.6371 2.4781 3.6620 C 0 0 0 0 0 0 -3.2448 1.8464 4.7058 N 0 0 0 0 0 0 -3.6863 0.6003 4.4052 C 0 0 0 0 0 0 -4.3390 -0.1545 5.4019 C 0 0 0 0 0 0 -4.8133 -1.4530 5.1414 C 0 0 0 0 0 0 -4.6376 -2.0165 3.8666 C 0 0 0 0 0 0 -3.9884 -1.2781 2.8605 C 0 0 0 0 0 0 -3.5064 0.0249 3.1035 C 0 0 0 0 0 0 -2.8855 0.6930 2.0968 N 0 0 0 0 0 0 -1.3389 2.5440 -0.1609 S 0 0 0 0 0 0 -0.6456 3.7348 -0.6854 O 0 0 0 0 0 0 -2.5145 2.0121 -0.8701 O 0 0 0 0 0 0 -0.1263 1.2351 -0.0151 C 0 0 0 0 0 0 1.2241 1.5612 0.2218 C 0 0 0 0 0 0 2.1753 0.5304 0.3656 C 0 0 0 0 0 0 1.7731 -0.8179 0.2768 C 0 0 0 0 0 0 0.4208 -1.1394 0.0429 C 0 0 0 0 0 0 -0.5328 -0.1115 -0.1030 C 0 0 0 0 0 0 2.9374 -2.0762 0.4583 Cl 0 0 0 0 0 0 -0.8794 5.1121 1.9619 N 0 0 0 0 0 0 -2.5129 7.1519 6.0036 H 0 0 0 0 0 0 -4.2045 6.8423 6.3839 H 0 0 0 0 0 0 -2.9508 5.8272 7.0802 H 0 0 0 0 0 0 -4.1010 4.6628 5.2205 H 0 0 0 0 0 0 -4.0294 5.4847 2.8942 H 0 0 0 0 0 0 -4.7818 6.6843 3.9266 H 0 0 0 0 0 0 -3.1185 6.9064 3.3923 H 0 0 0 0 0 0 -1.7437 4.1039 5.6366 H 0 0 0 0 0 0 -1.2022 5.3826 4.5838 H 0 0 0 0 0 0 -4.4774 0.2740 6.3836 H 0 0 0 0 0 0 -5.3117 -2.0134 5.9195 H 0 0 0 0 0 0 -5.0006 -3.0127 3.6576 H 0 0 0 0 0 0 -3.8589 -1.7154 1.8814 H 0 0 0 0 0 0 1.5218 2.5982 0.2861 H 0 0 0 0 0 0 3.2133 0.7714 0.5432 H 0 0 0 0 0 0 0.1159 -2.1736 -0.0236 H 0 0 0 0 0 0 -1.5738 -0.3452 -0.2780 H 0 0 0 0 0 0 -0.5884 5.2262 0.9918 H 0 0 0 0 0 0 -0.7749 5.9483 2.5177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02211340 > 93.5627 > 5.34892e-05 > 1 > ZINC02211340-1172 $$$$ ZINC02213915 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 7.5576 3.0286 -2.3391 C 0 0 0 0 0 0 7.8875 3.3461 -1.0083 C 0 0 0 0 0 0 6.9087 3.8776 -0.1468 C 0 0 0 0 0 0 5.5902 4.0940 -0.6068 C 0 0 0 0 0 0 5.2688 3.7758 -1.9480 C 0 0 0 0 0 0 6.2487 3.2452 -2.8086 C 0 0 0 0 0 0 4.5363 4.6487 0.3603 C 0 0 0 0 0 0 3.4758 5.5206 -0.3278 C 0 0 0 0 0 0 2.2166 5.0144 -0.7379 C 0 0 0 0 0 0 1.2851 5.8520 -1.3814 C 0 0 0 0 0 0 1.6001 7.2010 -1.6278 C 0 0 0 0 0 0 2.8493 7.7123 -1.2310 C 0 0 0 0 0 0 3.7808 6.8759 -0.5865 C 0 0 0 0 0 0 3.9330 3.5381 1.2483 C 0 0 0 0 0 0 3.5387 3.8289 2.3769 O 0 0 0 0 0 0 3.8902 2.3104 0.7008 N 0 0 0 0 0 0 3.4131 1.1140 1.1393 C 0 0 0 0 0 0 3.6460 0.1160 0.2810 N 0 0 0 0 0 0 3.1850 -1.0945 0.6565 C 0 0 0 0 0 0 2.4947 -1.2515 1.8779 C 0 0 0 0 0 0 2.2941 -0.1898 2.6903 N 0 0 0 0 0 0 2.7588 1.0095 2.3090 N 0 0 0 0 0 0 1.9754 -2.5978 2.3513 C 0 0 0 0 0 0 1.9331 -3.6522 1.2311 C 0 0 0 0 0 0 3.2086 -3.6255 0.3739 C 0 0 0 0 0 0 3.4192 -2.2556 -0.2940 C 0 0 0 0 0 0 8.3097 2.6232 -3.0008 H 0 0 0 0 0 0 8.8932 3.1828 -0.6479 H 0 0 0 0 0 0 7.1757 4.1140 0.8740 H 0 0 0 0 0 0 4.2717 3.9400 -2.3322 H 0 0 0 0 0 0 5.9967 3.0081 -3.8324 H 0 0 0 0 0 0 5.0647 5.3087 1.0506 H 0 0 0 0 0 0 1.9433 3.9838 -0.5650 H 0 0 0 0 0 0 0.3252 5.4589 -1.6841 H 0 0 0 0 0 0 0.8839 7.8432 -2.1199 H 0 0 0 0 0 0 3.0940 8.7475 -1.4207 H 0 0 0 0 0 0 4.7387 7.2808 -0.2925 H 0 0 0 0 0 0 4.3177 2.2520 -0.2080 H 0 0 0 0 0 0 2.6323 -2.9378 3.1526 H 0 0 0 0 0 0 0.9849 -2.4736 2.7910 H 0 0 0 0 0 0 1.0744 -3.4552 0.5874 H 0 0 0 0 0 0 1.7739 -4.6432 1.6581 H 0 0 0 0 0 0 3.1819 -4.4097 -0.3833 H 0 0 0 0 0 0 4.0642 -3.8455 1.0141 H 0 0 0 0 0 0 2.7255 -2.1432 -1.1277 H 0 0 0 0 0 0 4.4248 -2.1916 -0.7115 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 26 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC02213915 > 15.9362 > 7.39188e-05 > 1 > ZINC02213915-1173 $$$$ ZINC02221048 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 0.6091 -4.2021 6.4270 C 0 0 0 0 0 0 0.7501 -5.3108 4.9989 S 0 0 0 0 0 0 1.2318 -4.3129 3.6255 C 0 0 0 0 0 0 0.7607 -4.6419 2.3411 C 0 0 0 0 0 0 1.1258 -3.8559 1.2314 C 0 0 0 0 0 0 1.9722 -2.7390 1.3972 C 0 0 0 0 0 0 2.4474 -2.4155 2.6888 C 0 0 0 0 0 0 2.0808 -3.2013 3.7984 C 0 0 0 0 0 0 2.3290 -1.8849 0.1858 C 0 0 1 0 0 0 2.1929 -2.4560 -0.7338 H 0 0 0 0 0 0 1.5045 -0.6454 0.1879 C 0 0 0 0 0 0 0.2198 -0.1891 0.1786 C 0 0 0 0 0 0 0.3337 1.1912 0.1929 N 0 0 0 0 0 0 -0.4471 1.8364 0.2029 H 0 0 0 0 0 0 1.6223 1.6267 0.2160 N 0 0 0 0 0 0 2.3062 0.4905 0.2148 C 0 0 0 0 0 0 3.7270 0.0420 0.2297 C 0 0 0 0 0 0 4.7041 0.7904 0.2245 O 0 0 0 0 0 0 3.7013 -1.3182 0.2015 N 0 0 0 0 0 0 4.8465 -2.2360 0.2526 C 0 0 0 0 0 0 6.0081 -1.7533 1.0611 C 0 0 0 0 0 0 7.3056 -1.4413 0.7638 C 0 0 0 0 0 0 7.9102 -1.0401 1.9873 C 0 0 0 0 0 0 6.9371 -1.1416 2.9404 C 0 0 0 0 0 0 5.7721 -1.5809 2.3922 O 0 0 0 0 0 0 -1.0714 -0.8611 0.1622 C 0 0 0 0 0 0 -1.8242 -0.8758 -1.0308 C 0 0 0 0 0 0 -3.0822 -1.5075 -1.0790 C 0 0 0 0 0 0 -3.5996 -2.1283 0.0733 C 0 0 0 0 0 0 -2.8577 -2.1166 1.2694 C 0 0 0 0 0 0 -1.5981 -1.4894 1.3172 C 0 0 0 0 0 0 -0.9103 -1.4972 2.4964 O 0 0 0 0 0 0 1.5875 -3.8291 6.7284 H 0 0 0 0 0 0 -0.0333 -3.3543 6.1873 H 0 0 0 0 0 0 0.1741 -4.7360 7.2717 H 0 0 0 0 0 0 0.1075 -5.4924 2.2109 H 0 0 0 0 0 0 0.7406 -4.1110 0.2548 H 0 0 0 0 0 0 3.0959 -1.5642 2.8414 H 0 0 0 0 0 0 2.4606 -2.9462 4.7756 H 0 0 0 0 0 0 4.5326 -3.2074 0.6346 H 0 0 0 0 0 0 5.1739 -2.4094 -0.7724 H 0 0 0 0 0 0 7.7610 -1.4848 -0.2147 H 0 0 0 0 0 0 8.9268 -0.7124 2.1491 H 0 0 0 0 0 0 6.9042 -0.9485 4.0030 H 0 0 0 0 0 0 -1.4313 -0.3993 -1.9175 H 0 0 0 0 0 0 -3.6506 -1.5144 -1.9982 H 0 0 0 0 0 0 -4.5650 -2.6128 0.0429 H 0 0 0 0 0 0 -3.2539 -2.5920 2.1553 H 0 0 0 0 0 0 0.0072 -1.2839 2.3921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 M END > ZINC02221048 > 9_S_19_11_6_10 > 35.5849 > 0.000122967 > 1 > 9_S_19_11_6_10 > 9_S_19_11_6_10 > ZINC02221048-1174 $$$$ ZINC02221048 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 0.5065 -4.2166 6.4197 C 0 0 0 0 0 0 0.9744 -5.3700 5.1015 S 0 0 0 0 0 0 1.3817 -4.3692 3.7087 C 0 0 0 0 0 0 0.9008 -4.7282 2.4363 C 0 0 0 0 0 0 1.2087 -3.9329 1.3158 C 0 0 0 0 0 0 2.0070 -2.7780 1.4597 C 0 0 0 0 0 0 2.4946 -2.4268 2.7398 C 0 0 0 0 0 0 2.1836 -3.2210 3.8602 C 0 0 0 0 0 0 2.3109 -1.9221 0.2361 C 0 0 1 0 0 0 2.1497 -2.4953 -0.6782 H 0 0 0 0 0 0 1.4908 -0.6754 0.2540 C 0 0 0 0 0 0 0.1715 -0.1355 0.2399 C 0 0 0 0 0 0 0.2256 1.2099 0.2198 N 0 0 0 0 0 0 1.9011 2.4914 0.2197 H 0 0 0 0 0 0 1.5483 1.5424 0.2344 N 0 0 0 0 0 0 2.2785 0.3914 0.2508 C 0 0 0 0 0 0 3.6769 0.0199 0.2348 C 0 0 0 0 0 0 4.6152 0.8139 0.2048 O 0 0 0 0 0 0 3.6857 -1.3411 0.2124 N 0 0 0 0 0 0 4.8473 -2.2379 0.2492 C 0 0 0 0 0 0 6.0338 -1.7027 0.9850 C 0 0 0 0 0 0 7.3217 -1.4164 0.6263 C 0 0 0 0 0 0 7.9654 -0.9351 1.7999 C 0 0 0 0 0 0 7.0232 -0.9682 2.7882 C 0 0 0 0 0 0 5.8403 -1.4385 2.3081 O 0 0 0 0 0 0 -1.1218 -0.8201 0.2115 C 0 0 0 0 0 0 -1.9163 -0.6903 -0.9477 C 0 0 0 0 0 0 -3.1668 -1.3314 -1.0393 C 0 0 0 0 0 0 -3.6359 -2.1067 0.0371 C 0 0 0 0 0 0 -2.8569 -2.2329 1.2025 C 0 0 0 0 0 0 -1.6054 -1.5935 1.2979 C 0 0 0 0 0 0 -0.9034 -1.7365 2.4610 O 0 0 0 0 0 0 1.3622 -3.6231 6.7400 H 0 0 0 0 0 0 -0.2766 -3.5425 6.0712 H 0 0 0 0 0 0 0.1299 -4.7667 7.2819 H 0 0 0 0 0 0 0.2820 -5.6065 2.3239 H 0 0 0 0 0 0 0.8144 -4.2101 0.3489 H 0 0 0 0 0 0 3.1108 -1.5492 2.8745 H 0 0 0 0 0 0 2.5678 -2.9485 4.8315 H 0 0 0 0 0 0 4.5665 -3.1962 0.6862 H 0 0 0 0 0 0 5.1320 -2.4508 -0.7811 H 0 0 0 0 0 0 7.7471 -1.5314 -0.3600 H 0 0 0 0 0 0 8.9879 -0.6034 1.9076 H 0 0 0 0 0 0 7.0252 -0.7056 3.8364 H 0 0 0 0 0 0 -1.5596 -0.0868 -1.7699 H 0 0 0 0 0 0 -3.7667 -1.2233 -1.9315 H 0 0 0 0 0 0 -4.5961 -2.5976 -0.0252 H 0 0 0 0 0 0 -3.2225 -2.8196 2.0327 H 0 0 0 0 0 0 -0.0258 -1.3860 2.4233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 26 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 M END > ZINC02221048 > 9_S_19_11_6_10 > 32.0501 > 6.38646e-05 > 1 > 9_S_19_11_6_10 > 9_S_19_11_6_10 > ZINC02221048-1175 $$$$ ZINC02221048 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 0.5065 -4.2166 6.4197 C 0 0 0 0 0 0 0.9744 -5.3700 5.1015 S 0 0 0 0 0 0 1.3817 -4.3692 3.7087 C 0 0 0 0 0 0 0.9008 -4.7282 2.4363 C 0 0 0 0 0 0 1.2087 -3.9329 1.3158 C 0 0 0 0 0 0 2.0070 -2.7780 1.4597 C 0 0 0 0 0 0 2.4946 -2.4268 2.7398 C 0 0 0 0 0 0 2.1836 -3.2210 3.8602 C 0 0 0 0 0 0 2.3109 -1.9221 0.2361 C 0 0 1 0 0 0 2.1497 -2.4953 -0.6782 H 0 0 0 0 0 0 1.4908 -0.6754 0.2540 C 0 0 0 0 0 0 0.1715 -0.1355 0.2399 C 0 0 0 0 0 0 0.2256 1.2099 0.2198 N 0 0 0 0 0 0 1.9011 2.4914 0.2197 H 0 0 0 0 0 0 1.5483 1.5424 0.2344 N 0 0 0 0 0 0 2.2785 0.3914 0.2508 C 0 0 0 0 0 0 3.6769 0.0199 0.2348 C 0 0 0 0 0 0 4.6152 0.8139 0.2048 O 0 0 0 0 0 0 3.6857 -1.3411 0.2124 N 0 0 0 0 0 0 4.8473 -2.2379 0.2492 C 0 0 0 0 0 0 6.0338 -1.7027 0.9850 C 0 0 0 0 0 0 7.3217 -1.4164 0.6263 C 0 0 0 0 0 0 7.9654 -0.9351 1.7999 C 0 0 0 0 0 0 7.0232 -0.9682 2.7882 C 0 0 0 0 0 0 5.8403 -1.4385 2.3081 O 0 0 0 0 0 0 -1.1218 -0.8201 0.2115 C 0 0 0 0 0 0 -1.9163 -0.6903 -0.9477 C 0 0 0 0 0 0 -3.1668 -1.3314 -1.0393 C 0 0 0 0 0 0 -3.6359 -2.1067 0.0371 C 0 0 0 0 0 0 -2.8569 -2.2329 1.2025 C 0 0 0 0 0 0 -1.6054 -1.5935 1.2979 C 0 0 0 0 0 0 -0.9034 -1.7365 2.4610 O 0 0 0 0 0 0 1.3622 -3.6231 6.7400 H 0 0 0 0 0 0 -0.2766 -3.5425 6.0712 H 0 0 0 0 0 0 0.1299 -4.7667 7.2819 H 0 0 0 0 0 0 0.2820 -5.6065 2.3239 H 0 0 0 0 0 0 0.8144 -4.2101 0.3489 H 0 0 0 0 0 0 3.1108 -1.5492 2.8745 H 0 0 0 0 0 0 2.5678 -2.9485 4.8315 H 0 0 0 0 0 0 4.5665 -3.1962 0.6862 H 0 0 0 0 0 0 5.1320 -2.4508 -0.7811 H 0 0 0 0 0 0 7.7471 -1.5314 -0.3600 H 0 0 0 0 0 0 8.9879 -0.6034 1.9076 H 0 0 0 0 0 0 7.0252 -0.7056 3.8364 H 0 0 0 0 0 0 -1.5596 -0.0868 -1.7699 H 0 0 0 0 0 0 -3.7667 -1.2233 -1.9315 H 0 0 0 0 0 0 -4.5961 -2.5976 -0.0252 H 0 0 0 0 0 0 -3.2225 -2.8196 2.0327 H 0 0 0 0 0 0 -0.0258 -1.3860 2.4233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 26 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 M END > ZINC02221048 > 9_S_19_11_6_10 > 32.0501 > 6.38646e-05 > 1 > 9_S_19_11_6_10 > 9_S_19_11_6_10 > ZINC02221048-1176 $$$$ ZINC02221378 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.2221 1.5302 -0.8431 C 0 0 0 0 0 0 0.2345 0.0328 -0.5562 C 0 0 0 0 0 0 1.3599 -0.6890 -0.6838 C 0 0 0 0 0 0 1.3356 -2.1083 -0.4384 C 0 0 0 0 0 0 0.1861 -2.7229 -0.0814 C 0 0 0 0 0 0 -1.0743 -1.9589 -0.0066 C 0 0 0 0 0 0 -2.1572 -2.5086 0.2155 O 0 0 0 0 0 0 -0.9853 -0.6018 -0.1868 N 0 0 0 0 0 0 -2.2187 0.2043 -0.0645 C 0 0 0 0 0 0 -3.0432 0.2207 -1.3165 C 0 0 0 0 0 0 -3.6381 -0.7455 -2.0818 C 0 0 0 0 0 0 -4.2713 -0.0724 -3.1629 C 0 0 0 0 0 0 -4.0172 1.2565 -2.9789 C 0 0 0 0 0 0 -3.2706 1.4507 -1.8584 O 0 0 0 0 0 0 0.1497 -4.2173 0.2279 C 0 0 1 0 0 0 -0.6733 -4.6265 -0.3609 H 0 0 0 0 0 0 1.4377 -4.9033 -0.2431 C 0 0 0 0 0 0 2.5268 -4.1697 -0.5970 C 0 0 0 0 0 0 2.5139 -2.7970 -0.5904 O 0 0 0 0 0 0 3.7547 -4.6518 -1.0082 N 0 0 0 0 0 0 1.4397 -6.4037 -0.2863 C 0 0 0 0 0 0 2.4482 -7.0958 -0.4599 O 0 0 0 0 0 0 0.2162 -6.9393 -0.1089 O 0 0 0 0 0 0 0.0681 -8.3478 -0.0790 C 0 0 0 0 0 0 -0.1183 -4.4655 1.7129 C 0 0 0 0 0 0 -1.3457 -5.0233 2.1309 C 0 0 0 0 0 0 -1.5941 -5.2491 3.4987 C 0 0 0 0 0 0 -0.6165 -4.9172 4.4566 C 0 0 0 0 0 0 0.6083 -4.3574 4.0467 C 0 0 0 0 0 0 0.8563 -4.1313 2.6796 C 0 0 0 0 0 0 1.8045 -3.9459 5.2187 Cl 0 0 0 0 0 0 1.1475 1.8387 -1.3307 H 0 0 0 0 0 0 -0.5914 1.8080 -1.5141 H 0 0 0 0 0 0 0.1342 2.1019 0.0814 H 0 0 0 0 0 0 2.2874 -0.2179 -0.9779 H 0 0 0 0 0 0 -2.8345 -0.1876 0.7469 H 0 0 0 0 0 0 -2.0125 1.2209 0.2645 H 0 0 0 0 0 0 -3.6224 -1.8081 -1.8842 H 0 0 0 0 0 0 -4.8420 -0.5055 -3.9715 H 0 0 0 0 0 0 -4.2791 2.1539 -3.5209 H 0 0 0 0 0 0 4.5541 -4.0470 -1.1254 H 0 0 0 0 0 0 3.9443 -5.6485 -0.9647 H 0 0 0 0 0 0 0.6528 -8.7817 0.7332 H 0 0 0 0 0 0 -0.9785 -8.6079 0.0779 H 0 0 0 0 0 0 0.3940 -8.7932 -1.0198 H 0 0 0 0 0 0 -2.1046 -5.2721 1.4020 H 0 0 0 0 0 0 -2.5366 -5.6732 3.8128 H 0 0 0 0 0 0 -0.8050 -5.0882 5.5062 H 0 0 0 0 0 0 1.7997 -3.7001 2.3765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 49 1 0 0 0 M END > ZINC02221378 > 15_S_17_5_25_16 > 44.9028 > 9.9072e-05 > 1 > 15_S_17_5_25_16 > 15_S_17_5_25_16 > ZINC02221378-1177 $$$$ ZINC02223012 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -5.7602 -2.1053 2.7876 C 0 0 0 0 0 0 -4.9210 -2.4413 1.6927 O 0 0 0 0 0 0 -3.7114 -1.7921 1.5778 C 0 0 0 0 0 0 -2.8933 -2.1561 0.4905 C 0 0 0 0 0 0 -1.6397 -1.5466 0.2923 C 0 0 0 0 0 0 -1.1845 -0.5543 1.1845 C 0 0 0 0 0 0 -1.9965 -0.1856 2.2779 C 0 0 0 0 0 0 -3.2500 -0.7971 2.4748 C 0 0 0 0 0 0 0.1706 0.1033 0.9748 C 0 0 2 0 0 0 0.5410 -0.2227 0.0014 H 0 0 0 0 0 0 1.1917 -0.3461 2.0452 C 0 0 0 0 0 0 2.4929 0.4689 2.0521 C 0 0 0 0 0 0 3.4267 0.1260 2.7755 O 0 0 0 0 0 0 2.5835 1.7027 1.1228 C 0 0 2 0 0 0 2.7768 1.3016 0.1277 H 0 0 0 0 0 0 3.7790 2.6452 1.4823 C 0 0 2 0 0 0 4.0153 2.5576 2.5440 H 0 0 0 0 0 0 3.4407 4.0474 1.2901 N 0 0 0 0 0 0 2.2461 4.5833 1.0669 C 0 0 0 0 0 0 2.2452 5.9025 1.0052 N 0 0 0 0 0 0 3.5732 6.1383 1.2386 C 0 0 0 0 0 0 4.3302 5.0590 1.4397 N 0 0 0 0 0 0 1.1456 3.7587 0.9353 N 0 0 0 0 0 0 1.1991 2.3718 0.9927 C 0 0 0 0 0 0 0.0928 1.6164 0.8928 C 0 0 0 0 0 0 5.0240 2.2680 0.6767 C 0 0 0 0 0 0 5.1156 2.5716 -0.7014 C 0 0 0 0 0 0 6.2619 2.2066 -1.4346 C 0 0 0 0 0 0 7.3202 1.5315 -0.7991 C 0 0 0 0 0 0 7.2324 1.2195 0.5701 C 0 0 0 0 0 0 6.0879 1.5852 1.3057 C 0 0 0 0 0 0 8.4196 1.1792 -1.5056 F 0 0 0 0 0 0 -6.6692 -2.7049 2.7411 H 0 0 0 0 0 0 -5.2747 -2.3165 3.7414 H 0 0 0 0 0 0 -6.0558 -1.0558 2.7558 H 0 0 0 0 0 0 -3.2345 -2.9150 -0.1984 H 0 0 0 0 0 0 -1.0339 -1.8490 -0.5495 H 0 0 0 0 0 0 -1.6601 0.5686 2.9745 H 0 0 0 0 0 0 -3.8387 -0.4855 3.3236 H 0 0 0 0 0 0 0.7526 -0.2405 3.0370 H 0 0 0 0 0 0 1.4293 -1.4027 1.9223 H 0 0 0 0 0 0 3.9906 7.1344 1.2753 H 0 0 0 0 0 0 0.2645 4.2340 0.8045 H 0 0 0 0 0 0 -0.8863 2.0575 0.7623 H 0 0 0 0 0 0 4.3110 3.0923 -1.1997 H 0 0 0 0 0 0 6.3349 2.4437 -2.4855 H 0 0 0 0 0 0 8.0448 0.6974 1.0532 H 0 0 0 0 0 0 6.0274 1.3326 2.3551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 25 44 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC02223012 > 9_R_6_25_11_10 > 14_R_12_24_16_15 > 16_S_18_26_14_17 > 22.5099 > 8.75526e-05 > 1 > 9_R_6_25_11_10 > 14_R_12_24_16_15 > 16_S_18_26_14_17 > 9_R_6_25_11_10 > 14_R_12_24_16_15 > 16_S_18_26_14_17 > ZINC02223012-1178 $$$$ ZINC02224495 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.4598 3.5981 0.1079 C 0 0 0 0 0 0 0.8452 2.1355 0.0280 C 0 0 0 0 0 0 2.1568 1.7678 -0.3316 C 0 0 0 0 0 0 2.5181 0.4089 -0.4084 C 0 0 0 0 0 0 1.5691 -0.6017 -0.1195 C 0 0 0 0 0 0 0.2538 -0.2247 0.2272 C 0 0 0 0 0 0 -0.1066 1.1344 0.3038 C 0 0 0 0 0 0 1.8473 -1.9948 -0.1919 N 0 0 0 0 0 0 3.0320 -2.6303 -0.1987 C 0 0 0 0 0 0 4.1253 -2.0753 -0.1186 O 0 0 0 0 0 0 2.9606 -4.1521 -0.2944 C 0 0 0 0 0 0 4.3400 -4.8025 -0.4890 C 0 0 0 0 0 0 4.2378 -6.2801 -0.5991 C 0 0 0 0 0 0 4.0217 -6.9829 -1.7080 N 0 0 0 0 0 0 3.9467 -8.2410 -1.1922 C 0 0 0 0 0 0 4.0629 -8.3519 0.1253 N 0 0 0 0 0 0 4.2458 -7.0231 0.5353 O 0 0 0 0 0 0 3.7268 -9.4230 -2.0595 C 0 0 0 0 0 0 3.6102 -9.2834 -3.4636 C 0 0 0 0 0 0 3.4009 -10.4028 -4.2943 C 0 0 0 0 0 0 3.3043 -11.6879 -3.7317 C 0 0 0 0 0 0 3.4180 -11.8493 -2.3394 C 0 0 0 0 0 0 3.6274 -10.7261 -1.5139 C 0 0 0 0 0 0 3.0475 -13.0595 -4.7445 Cl 0 0 0 0 0 0 0.1079 3.9480 -0.8627 H 0 0 0 0 0 0 -0.3345 3.7533 0.8387 H 0 0 0 0 0 0 1.3127 4.2091 0.4050 H 0 0 0 0 0 0 2.8947 2.5251 -0.5536 H 0 0 0 0 0 0 3.5296 0.1692 -0.6992 H 0 0 0 0 0 0 -0.4934 -0.9736 0.4444 H 0 0 0 0 0 0 -1.1170 1.4043 0.5751 H 0 0 0 0 0 0 1.0369 -2.5922 -0.1985 H 0 0 0 0 0 0 2.4972 -4.5393 0.6136 H 0 0 0 0 0 0 2.3128 -4.4242 -1.1287 H 0 0 0 0 0 0 4.8213 -4.4195 -1.3896 H 0 0 0 0 0 0 4.9992 -4.5627 0.3465 H 0 0 0 0 0 0 3.6832 -8.3026 -3.9112 H 0 0 0 0 0 0 3.3148 -10.2759 -5.3636 H 0 0 0 0 0 0 3.3449 -12.8355 -1.9046 H 0 0 0 0 0 0 3.7130 -10.8687 -0.4460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02224495 > -13.1735 > 8.0746e-05 > 1 > ZINC02224495-1179 $$$$ ZINC02224692 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.0260 3.9774 -0.3759 C 0 0 0 0 0 0 1.2044 3.2081 -0.1513 N 0 0 0 0 0 0 2.4063 3.8519 -0.2105 C 0 0 0 0 0 0 2.5011 5.2667 -0.1466 C 0 0 0 0 0 0 3.7462 5.9174 -0.2369 C 0 0 0 0 0 0 4.9243 5.1675 -0.3902 C 0 0 0 0 0 0 4.8530 3.7643 -0.4412 C 0 0 0 0 0 0 3.6054 3.1060 -0.3467 C 0 0 0 0 0 0 3.5563 1.6226 -0.3677 C 0 0 0 0 0 0 4.5636 0.9407 -0.5768 O 0 0 0 0 0 0 2.2332 1.0044 -0.1024 C 0 0 0 0 0 0 1.1437 1.8110 0.0277 C 0 0 0 0 0 0 -0.0847 1.1797 0.2949 N 0 0 0 0 0 0 -0.8872 1.3965 1.3516 C 0 0 0 0 0 0 -0.6986 2.2626 2.2041 O 0 0 0 0 0 0 -2.0583 0.4603 1.4301 C 0 0 0 0 0 0 -1.8320 -0.9354 1.3599 C 0 0 0 0 0 0 -2.9042 -1.8433 1.4489 C 0 0 0 0 0 0 -4.2163 -1.3641 1.6122 C 0 0 0 0 0 0 -4.4526 0.0216 1.6832 C 0 0 0 0 0 0 -3.3852 0.9379 1.5930 C 0 0 0 0 0 0 -3.7634 2.6263 1.6372 Cl 0 0 0 0 0 0 2.1342 -0.4576 0.0936 C 0 0 0 0 0 0 2.0309 -0.9851 1.3974 C 0 0 0 0 0 0 1.9123 -2.3749 1.5906 C 0 0 0 0 0 0 1.9008 -3.2543 0.4790 C 0 0 0 0 0 0 2.0197 -2.7151 -0.8179 C 0 0 0 0 0 0 2.1416 -1.3264 -1.0157 C 0 0 0 0 0 0 1.7778 -4.6226 0.5748 O 0 0 0 0 0 0 1.7237 -5.2014 1.8706 C 0 0 0 0 0 0 -0.3407 4.4663 0.5473 H 0 0 0 0 0 0 0.1123 4.7391 -1.1436 H 0 0 0 0 0 0 -0.8505 3.3560 -0.7238 H 0 0 0 0 0 0 1.6259 5.8835 -0.0128 H 0 0 0 0 0 0 3.7958 6.9953 -0.1843 H 0 0 0 0 0 0 5.8814 5.6651 -0.4586 H 0 0 0 0 0 0 5.7633 3.1901 -0.5457 H 0 0 0 0 0 0 -0.2916 0.3553 -0.2474 H 0 0 0 0 0 0 -0.8284 -1.3218 1.2526 H 0 0 0 0 0 0 -2.7189 -2.9073 1.3983 H 0 0 0 0 0 0 -5.0422 -2.0573 1.6832 H 0 0 0 0 0 0 -5.4615 0.3891 1.8029 H 0 0 0 0 0 0 2.0354 -0.3223 2.2518 H 0 0 0 0 0 0 1.8310 -2.7403 2.6028 H 0 0 0 0 0 0 2.0229 -3.3790 -1.6702 H 0 0 0 0 0 0 2.2395 -0.9331 -2.0175 H 0 0 0 0 0 0 1.6571 -6.2853 1.7777 H 0 0 0 0 0 0 2.6220 -4.9749 2.4467 H 0 0 0 0 0 0 0.8451 -4.8635 2.4216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02224692 > 53.8957 > 5.9394e-05 > 1 > ZINC02224692-1180 $$$$ ZINC02227622 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -3.4454 2.8218 -0.1224 C 0 0 0 0 0 0 -2.3922 1.8767 -0.7190 C 0 0 2 0 0 0 -2.8920 1.2384 -1.4495 H 0 0 0 0 0 0 -1.7873 0.9641 0.3704 C 0 0 0 0 0 0 -0.4796 0.3460 -0.1075 C 0 0 0 0 0 0 -0.3364 -0.8711 -0.2069 O 0 0 0 0 0 0 0.6158 1.3498 -0.5189 C 0 0 2 0 0 0 1.3059 0.7649 -1.1279 H 0 0 0 0 0 0 1.4223 1.9814 0.6506 C 0 0 2 0 0 0 0.8613 2.8575 0.9799 H 0 0 0 0 0 0 2.6956 2.5005 0.0959 N 0 0 0 0 0 0 2.6362 3.7875 -0.5358 C 0 0 0 0 0 0 3.4925 4.8144 -0.0604 C 0 0 0 0 0 0 3.5298 6.0749 -0.6808 C 0 0 0 0 0 0 2.7083 6.3293 -1.7901 C 0 0 0 0 0 0 1.8383 5.3297 -2.2594 C 0 0 0 0 0 0 1.7710 4.0670 -1.6312 C 0 0 0 0 0 0 0.8808 3.1961 -2.1486 N 0 0 0 0 0 0 -0.0057 2.4276 -1.4116 C 0 0 0 0 0 0 -1.3342 2.6544 -1.4939 C 0 0 0 0 0 0 3.9082 1.8947 0.2492 C 0 0 0 0 0 0 4.2926 1.3508 1.2836 O 0 0 0 0 0 0 4.9079 2.0609 -0.8708 C 0 0 0 0 0 0 4.5172 1.9205 -2.2243 C 0 0 0 0 0 0 5.4642 2.0600 -3.2585 C 0 0 0 0 0 0 6.8115 2.3239 -2.9503 C 0 0 0 0 0 0 7.2143 2.4408 -1.6073 C 0 0 0 0 0 0 6.2682 2.3028 -0.5718 C 0 0 0 0 0 0 7.7194 2.4597 -3.9447 F 0 0 0 0 0 0 1.5243 1.1022 1.8739 C 0 0 0 0 0 0 1.2544 1.3121 3.1986 C 0 0 0 0 0 0 1.5401 0.0891 3.8666 C 0 0 0 0 0 0 1.9646 -0.7777 2.9005 C 0 0 0 0 0 0 1.9598 -0.1760 1.6818 O 0 0 0 0 0 0 -3.9284 3.4179 -0.8974 H 0 0 0 0 0 0 -4.2273 2.2622 0.3925 H 0 0 0 0 0 0 -3.0008 3.5098 0.5978 H 0 0 0 0 0 0 -1.5692 1.5370 1.2715 H 0 0 0 0 0 0 -2.4857 0.1760 0.6525 H 0 0 0 0 0 0 4.1448 4.6367 0.7835 H 0 0 0 0 0 0 4.1969 6.8413 -0.3117 H 0 0 0 0 0 0 2.7403 7.2932 -2.2775 H 0 0 0 0 0 0 1.2071 5.5560 -3.1063 H 0 0 0 0 0 0 0.4448 3.5953 -2.9674 H 0 0 0 0 0 0 -1.7104 3.4283 -2.1488 H 0 0 0 0 0 0 3.4875 1.7076 -2.4757 H 0 0 0 0 0 0 5.1620 1.9604 -4.2904 H 0 0 0 0 0 0 8.2515 2.6315 -1.3747 H 0 0 0 0 0 0 6.5871 2.3827 0.4582 H 0 0 0 0 0 0 0.8977 2.2334 3.6348 H 0 0 0 0 0 0 1.4513 -0.1302 4.9205 H 0 0 0 0 0 0 2.2945 -1.8066 2.9017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 30 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 33 2 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 33 52 1 0 0 0 M END > ZINC02227622 > 2_R_20_4_1_3 > 7_R_5_19_9_8 > 9_S_11_30_7_10 > 60.1781 > 8.78527e-05 > 1 > 2_R_20_4_1_3 > 7_R_5_19_9_8 > 9_S_11_30_7_10 > 2_R_20_4_1_3 > 7_R_5_19_9_8 > 9_S_11_30_7_10 > ZINC02227622-1181 $$$$ ZINC02234319 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.9605 -1.9526 -0.5232 C 0 0 0 0 0 0 -0.8071 -0.6894 0.1057 O 0 0 0 0 0 0 0.3640 0.0104 -0.0982 C 0 0 0 0 0 0 1.4056 -0.4381 -0.9478 C 0 0 0 0 0 0 2.5764 0.3243 -1.1073 C 0 0 0 0 0 0 2.7313 1.5398 -0.4104 C 0 0 0 0 0 0 1.6901 1.9998 0.4221 C 0 0 0 0 0 0 0.5046 1.2405 0.5859 C 0 0 0 0 0 0 -0.5447 1.6309 1.3922 O 0 0 0 0 0 0 -0.4555 2.8753 2.0694 C 0 0 0 0 0 0 3.9742 2.3579 -0.5627 C 0 0 0 0 0 0 3.9622 3.6496 -0.6096 N 0 0 0 0 0 0 5.2594 3.9766 -0.7614 N 0 0 0 0 0 0 5.5497 4.9421 -0.8213 H 0 0 0 0 0 0 6.1072 2.9393 -0.7817 C 0 0 0 0 0 0 7.7641 3.0455 -0.8969 S 0 0 0 0 0 0 5.2806 1.8767 -0.6578 N 0 0 0 0 0 0 5.6852 0.5238 -0.4537 C 0 0 0 0 0 0 5.2991 -0.1652 0.7193 C 0 0 0 0 0 0 5.6461 -1.5177 0.8955 C 0 0 0 0 0 0 6.3786 -2.1977 -0.0992 C 0 0 0 0 0 0 6.7807 -1.5108 -1.2604 C 0 0 0 0 0 0 6.4325 -0.1586 -1.4408 C 0 0 0 0 0 0 6.7123 -3.5183 0.0516 O 0 0 0 0 0 0 5.6825 -4.4145 0.1790 C 0 0 0 0 0 0 5.5946 -5.2052 1.3417 C 0 0 0 0 0 0 4.5442 -6.1322 1.4908 C 0 0 0 0 0 0 3.5803 -6.2745 0.4733 C 0 0 0 0 0 0 3.6691 -5.4916 -0.6944 C 0 0 0 0 0 0 4.7198 -4.5649 -0.8426 C 0 0 0 0 0 0 -0.1832 -2.6514 -0.2109 H 0 0 0 0 0 0 -1.9214 -2.3805 -0.2379 H 0 0 0 0 0 0 -0.9512 -1.8604 -1.6100 H 0 0 0 0 0 0 1.3309 -1.3670 -1.4913 H 0 0 0 0 0 0 3.3557 -0.0341 -1.7644 H 0 0 0 0 0 0 1.8249 2.9398 0.9350 H 0 0 0 0 0 0 0.3801 2.8888 2.7703 H 0 0 0 0 0 0 -0.3557 3.7051 1.3685 H 0 0 0 0 0 0 -1.3681 3.0373 2.6428 H 0 0 0 0 0 0 4.7303 0.3352 1.4895 H 0 0 0 0 0 0 5.3433 -2.0386 1.7920 H 0 0 0 0 0 0 7.3529 -2.0266 -2.0174 H 0 0 0 0 0 0 6.7401 0.3509 -2.3429 H 0 0 0 0 0 0 6.3355 -5.0967 2.1202 H 0 0 0 0 0 0 4.4799 -6.7349 2.3851 H 0 0 0 0 0 0 2.7757 -6.9868 0.5873 H 0 0 0 0 0 0 2.9338 -5.6036 -1.4777 H 0 0 0 0 0 0 4.7890 -3.9672 -1.7396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02234319 > 48.6845 > 8.57705e-05 > 1 > ZINC02234319-1182 $$$$ ZINC02238633 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.6684 1.5603 -1.0461 C 0 0 0 0 0 0 -1.2923 1.9692 -0.5617 C 0 0 0 0 0 0 -0.3497 0.9863 -0.2011 C 0 0 0 0 0 0 0.9253 1.3695 0.2541 C 0 0 0 0 0 0 1.2648 2.7327 0.3486 C 0 0 0 0 0 0 0.3284 3.7291 -0.0194 C 0 0 0 0 0 0 -0.9523 3.3342 -0.4645 C 0 0 0 0 0 0 0.5833 5.1259 0.0653 N 0 0 0 0 0 0 1.7561 5.7765 0.1578 C 0 0 0 0 0 0 2.8591 5.2351 0.1644 O 0 0 0 0 0 0 1.6588 7.2978 0.2379 C 0 0 0 0 0 0 3.0118 7.9671 0.5291 C 0 0 0 0 0 0 2.8833 9.4440 0.6211 C 0 0 0 0 0 0 2.5774 10.1505 1.7062 N 0 0 0 0 0 0 2.5247 11.4044 1.1775 C 0 0 0 0 0 0 2.7358 11.5089 -0.1286 N 0 0 0 0 0 0 2.9652 10.1801 -0.5148 O 0 0 0 0 0 0 2.2268 12.5886 2.0180 C 0 0 0 0 0 0 2.0091 12.4560 3.4108 C 0 0 0 0 0 0 1.7252 13.5775 4.2160 C 0 0 0 0 0 0 1.6540 14.8579 3.6389 C 0 0 0 0 0 0 1.8677 15.0123 2.2576 C 0 0 0 0 0 0 2.1513 13.8870 1.4575 C 0 0 0 0 0 0 1.3061 16.2321 4.6205 Cl 0 0 0 0 0 0 -3.3674 1.5275 -0.2101 H 0 0 0 0 0 0 -3.0473 2.2671 -1.7848 H 0 0 0 0 0 0 -2.6420 0.5737 -1.5099 H 0 0 0 0 0 0 -0.5991 -0.0632 -0.2683 H 0 0 0 0 0 0 1.6473 0.6168 0.5351 H 0 0 0 0 0 0 2.2482 2.9868 0.7143 H 0 0 0 0 0 0 -1.6841 4.0790 -0.7412 H 0 0 0 0 0 0 -0.2327 5.7128 0.0063 H 0 0 0 0 0 0 1.2587 7.6738 -0.7043 H 0 0 0 0 0 0 0.9480 7.5661 1.0205 H 0 0 0 0 0 0 3.4302 7.5958 1.4654 H 0 0 0 0 0 0 3.7338 7.7310 -0.2539 H 0 0 0 0 0 0 2.0614 11.4789 3.8694 H 0 0 0 0 0 0 1.5624 13.4560 5.2770 H 0 0 0 0 0 0 1.8143 15.9949 1.8117 H 0 0 0 0 0 0 2.3133 14.0243 0.3979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02238633 > -11.5754 > 9.93982e-05 > 1 > ZINC02238633-1183 $$$$ ZINC02239711 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.5093 0.7030 -0.8754 C 0 0 0 0 0 0 -1.2109 1.4582 0.4338 C 0 0 0 0 0 0 0.2744 1.4056 0.8325 C 0 0 0 0 0 0 -2.1066 1.0718 1.5506 N 0 0 0 0 0 0 -2.9636 1.9725 2.1876 C 0 0 0 0 0 0 -3.6982 1.3484 3.0533 N 0 0 0 0 0 0 -3.2672 0.0726 2.9857 N 0 0 0 0 0 0 -3.6624 -0.6427 3.5791 H 0 0 0 0 0 0 -2.2833 -0.1486 2.1037 C 0 0 0 0 0 0 -1.5493 -1.6187 1.8408 S 0 0 0 0 0 0 -3.0639 3.4537 1.9325 C 0 0 0 0 0 0 -1.9400 4.1554 2.0070 N 0 0 0 0 0 0 -2.0115 5.4750 1.7904 C 0 0 0 0 0 0 -3.2448 6.0833 1.5199 C 0 0 0 0 0 0 -4.3802 5.2620 1.4780 C 0 0 0 0 0 0 -4.2710 3.9420 1.6784 N 0 0 0 0 0 0 -5.7409 5.7825 1.2150 C 0 0 0 0 0 0 -6.0942 7.1086 1.5599 C 0 0 0 0 0 0 -7.3854 7.6102 1.3005 C 0 0 0 0 0 0 -8.3493 6.7889 0.6880 C 0 0 0 0 0 0 -8.0190 5.4669 0.3394 C 0 0 0 0 0 0 -6.7262 4.9720 0.6023 C 0 0 0 0 0 0 -0.7350 6.2233 1.8463 C 0 0 0 0 0 0 -0.5588 7.4226 1.1161 C 0 0 0 0 0 0 0.6528 8.1401 1.1734 C 0 0 0 0 0 0 1.7139 7.6670 1.9666 C 0 0 0 0 0 0 1.5601 6.4757 2.6982 C 0 0 0 0 0 0 0.3461 5.7636 2.6360 C 0 0 0 0 0 0 -1.2163 -0.3453 -0.8294 H 0 0 0 0 0 0 -0.9631 1.1467 -1.7083 H 0 0 0 0 0 0 -2.5703 0.7435 -1.1239 H 0 0 0 0 0 0 -1.4066 2.4996 0.1853 H 0 0 0 0 0 0 0.4601 1.9966 1.7302 H 0 0 0 0 0 0 0.6147 0.3883 1.0254 H 0 0 0 0 0 0 0.9035 1.8127 0.0406 H 0 0 0 0 0 0 -3.3188 7.1455 1.3507 H 0 0 0 0 0 0 -5.3728 7.7504 2.0426 H 0 0 0 0 0 0 -7.6373 8.6245 1.5752 H 0 0 0 0 0 0 -9.3408 7.1703 0.4893 H 0 0 0 0 0 0 -8.7559 4.8297 -0.1281 H 0 0 0 0 0 0 -6.4843 3.9542 0.3311 H 0 0 0 0 0 0 -1.3555 7.7957 0.4906 H 0 0 0 0 0 0 0.7694 9.0519 0.6053 H 0 0 0 0 0 0 2.6448 8.2143 2.0111 H 0 0 0 0 0 0 2.3726 6.1052 3.3069 H 0 0 0 0 0 0 0.2409 4.8491 3.2022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02239711 > -46.9522 > 0.000101739 > 1 > ZINC02239711-1184 $$$$ ZINC02239805 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -5.2453 -5.2320 0.7943 C 0 0 0 0 0 0 -4.8547 -4.6711 2.0248 C 0 0 0 0 0 0 -4.4599 -3.3205 2.0896 C 0 0 0 0 0 0 -4.4614 -2.5169 0.9280 C 0 0 0 0 0 0 -4.8404 -3.0929 -0.3084 C 0 0 0 0 0 0 -5.2349 -4.4440 -0.3722 C 0 0 0 0 0 0 -4.0234 -1.0845 1.0170 C 0 0 0 0 0 0 -3.1780 -0.7224 1.8353 O 0 0 0 0 0 0 -4.6181 -0.2383 0.1677 N 0 0 0 0 0 0 -4.7491 1.1590 0.4345 N 0 0 0 0 0 0 -6.0480 1.5544 0.5094 C 0 0 0 0 0 0 -6.9958 0.7613 0.4666 O 0 0 0 0 0 0 -6.2391 3.0200 0.5908 C 0 0 0 0 0 0 -7.4372 3.7779 0.7103 C 0 0 0 0 0 0 -7.2107 5.1053 0.7337 C 0 0 0 0 0 0 -5.5246 5.5147 0.6154 S 0 0 0 0 0 0 -5.1161 3.8076 0.5266 C 0 0 0 0 0 0 -3.8103 3.3865 0.4195 N 0 0 0 0 0 0 -3.6630 2.0907 0.4110 C 0 0 0 0 0 0 -2.4151 1.4855 0.3790 N 0 0 0 0 0 0 -1.1531 1.9459 0.2857 C 0 0 0 0 0 0 -0.1433 1.3305 1.0562 C 0 0 0 0 0 0 1.1902 1.7746 0.9651 C 0 0 0 0 0 0 1.5239 2.8343 0.1002 C 0 0 0 0 0 0 0.5219 3.4492 -0.6744 C 0 0 0 0 0 0 -0.8114 3.0053 -0.5848 C 0 0 0 0 0 0 -8.4193 5.9395 0.8601 C 0 0 0 0 0 0 -9.5357 4.8749 1.0414 C 0 0 0 0 0 0 -8.8897 3.4752 0.8157 C 0 0 0 0 0 0 -5.5468 -6.2686 0.7447 H 0 0 0 0 0 0 -4.8555 -5.2770 2.9197 H 0 0 0 0 0 0 -4.1564 -2.8984 3.0380 H 0 0 0 0 0 0 -4.8244 -2.5135 -1.2202 H 0 0 0 0 0 0 -5.5256 -4.8795 -1.3176 H 0 0 0 0 0 0 -5.4315 -0.5407 -0.3512 H 0 0 0 0 0 0 -2.4271 0.5722 0.8269 H 0 0 0 0 0 0 -0.3801 0.5177 1.7288 H 0 0 0 0 0 0 1.9575 1.3031 1.5617 H 0 0 0 0 0 0 2.5464 3.1771 0.0326 H 0 0 0 0 0 0 0.7732 4.2648 -1.3367 H 0 0 0 0 0 0 -1.5702 3.4898 -1.1832 H 0 0 0 0 0 0 -8.3516 6.6153 1.7133 H 0 0 0 0 0 0 -8.5709 6.5311 -0.0432 H 0 0 0 0 0 0 -9.9159 4.9300 2.0621 H 0 0 0 0 0 0 -10.3815 5.0492 0.3757 H 0 0 0 0 0 0 -9.2558 3.0160 -0.1031 H 0 0 0 0 0 0 -9.1027 2.7934 1.6397 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02239805 > -6.30933 > 0.000118858 > 1 > ZINC02239805-1185 $$$$ ZINC02239818 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -3.8161 -1.5648 4.2235 C 0 0 0 0 0 0 -4.7772 -1.3146 3.2226 C 0 0 0 0 0 0 -4.3672 -1.1006 1.8913 C 0 0 0 0 0 0 -2.9963 -1.1401 1.5685 C 0 0 0 0 0 0 -2.0322 -1.3855 2.5665 C 0 0 0 0 0 0 -2.4448 -1.6007 3.8970 C 0 0 0 0 0 0 -2.4668 -0.8270 -0.1123 S 0 0 0 0 0 0 -3.5968 -1.0953 -1.0176 O 0 0 0 0 0 0 -1.1865 -1.5301 -0.3155 O 0 0 0 0 0 0 -2.1436 0.9122 -0.1010 C 0 0 0 0 0 0 -3.1368 1.9161 0.0584 C 0 0 0 0 0 0 -2.5522 3.2067 0.0684 C 0 0 0 0 0 0 -3.2427 4.3758 0.2051 N 0 0 0 0 0 0 -4.5814 4.2136 0.3369 C 0 0 0 0 0 0 -5.3995 5.3534 0.4807 C 0 0 0 0 0 0 -6.7942 5.2375 0.6232 C 0 0 0 0 0 0 -7.3914 3.9658 0.6233 C 0 0 0 0 0 0 -6.5899 2.8185 0.4814 C 0 0 0 0 0 0 -5.1903 2.9161 0.3375 C 0 0 0 0 0 0 -4.4628 1.7777 0.2051 N 0 0 0 0 0 0 -1.1767 3.0035 -0.0695 N 0 0 0 0 0 0 -0.9627 1.6181 -0.1528 C 0 0 0 0 0 0 0.3059 1.0434 -0.2743 N 0 0 0 0 0 0 -0.1464 4.0421 -0.1068 C 0 0 0 0 0 0 -0.0735 4.8312 1.2173 C 0 0 0 0 0 0 1.0348 5.8967 1.1722 C 0 0 0 0 0 0 0.8523 6.8400 -0.0285 C 0 0 0 0 0 0 0.7861 6.0561 -1.3497 C 0 0 0 0 0 0 -0.3231 4.9913 -1.3108 C 0 0 0 0 0 0 -4.1319 -1.7311 5.2439 H 0 0 0 0 0 0 -5.8277 -1.2869 3.4739 H 0 0 0 0 0 0 -5.0928 -0.9031 1.1144 H 0 0 0 0 0 0 -0.9843 -1.4120 2.3032 H 0 0 0 0 0 0 -1.7103 -1.7949 4.6655 H 0 0 0 0 0 0 -4.9451 6.3331 0.4806 H 0 0 0 0 0 0 -7.4028 6.1239 0.7307 H 0 0 0 0 0 0 -8.4622 3.8675 0.7302 H 0 0 0 0 0 0 -7.0540 1.8430 0.4792 H 0 0 0 0 0 0 0.3770 0.0337 -0.3986 H 0 0 0 0 0 0 1.1875 1.5255 -0.3700 H 0 0 0 0 0 0 0.8169 3.5500 -0.2344 H 0 0 0 0 0 0 -1.0274 5.3190 1.4199 H 0 0 0 0 0 0 0.1049 4.1479 2.0485 H 0 0 0 0 0 0 2.0095 5.4107 1.1118 H 0 0 0 0 0 0 1.0347 6.4712 2.0993 H 0 0 0 0 0 0 1.6702 7.5609 -0.0637 H 0 0 0 0 0 0 -0.0629 7.4207 0.0983 H 0 0 0 0 0 0 1.7477 5.5780 -1.5414 H 0 0 0 0 0 0 0.6127 6.7414 -2.1802 H 0 0 0 0 0 0 -0.3191 4.4195 -2.2395 H 0 0 0 0 0 0 -1.2916 5.4899 -1.2620 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 22 2 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02239818 > 113.096 > 0.000125857 > 1 > ZINC02239818-1186 $$$$ ZINC02245861 3D Structure written by MMmdl. 48 53 0 0 1 0 999 V2000 -0.7514 1.9343 2.0708 C 0 0 0 0 0 0 0.5819 1.4931 1.9974 C 0 0 0 0 0 0 1.5317 2.2315 1.2652 C 0 0 0 0 0 0 1.1605 3.4227 0.5927 C 0 0 0 0 0 0 -0.1885 3.8616 0.6791 C 0 0 0 0 0 0 -1.1350 3.1175 1.4138 C 0 0 0 0 0 0 -0.5931 5.0451 0.0312 C 0 0 0 0 0 0 0.3361 5.7953 -0.7095 C 0 0 0 0 0 0 1.6717 5.3662 -0.8054 C 0 0 0 0 0 0 2.1012 4.1860 -0.1515 C 0 0 0 0 0 0 3.4389 3.7135 -0.2748 N 0 0 0 0 0 0 4.5679 4.4210 -0.4376 C 0 0 0 0 0 0 4.6156 5.6500 -0.4972 O 0 0 0 0 0 0 5.8547 3.5964 -0.5328 C 0 0 0 0 0 0 7.0342 4.4664 -0.5173 N 0 0 0 0 0 0 7.7112 4.7724 0.5950 C 0 0 0 0 0 0 7.4310 4.4007 1.7345 O 0 0 0 0 0 0 8.9338 5.6330 0.2814 C 0 0 1 0 0 0 8.7666 6.6222 0.7091 H 0 0 0 0 0 0 10.3074 5.0590 0.7650 C 0 0 2 0 0 0 10.3926 5.0213 1.8519 H 0 0 0 0 0 0 11.3519 5.9871 0.1469 C 0 0 0 0 0 0 11.3270 6.0492 -1.1979 C 0 0 0 0 0 0 10.2587 5.1802 -1.8598 C 0 0 2 0 0 0 10.3036 5.2429 -2.9481 H 0 0 0 0 0 0 8.9048 5.7047 -1.2751 C 0 0 1 0 0 0 8.7233 6.7287 -1.6037 H 0 0 0 0 0 0 7.6701 4.8743 -1.6216 C 0 0 0 0 0 0 7.3504 4.6073 -2.7798 O 0 0 0 0 0 0 10.4589 3.7275 -1.3794 C 0 0 2 0 0 0 9.8462 2.9882 -1.8935 H 0 0 0 0 0 0 10.4872 3.6570 0.1457 C 0 0 1 0 0 0 9.8925 2.8725 0.6116 H 0 0 0 0 0 0 11.6831 3.1892 -0.6625 C 0 0 0 0 0 0 -1.4793 1.3685 2.6341 H 0 0 0 0 0 0 0.8781 0.5882 2.5082 H 0 0 0 0 0 0 2.5466 1.8674 1.2443 H 0 0 0 0 0 0 -2.1602 3.4521 1.4781 H 0 0 0 0 0 0 -1.6174 5.3824 0.0969 H 0 0 0 0 0 0 0.0252 6.7002 -1.2107 H 0 0 0 0 0 0 2.3568 5.9553 -1.3974 H 0 0 0 0 0 0 3.5572 2.7220 -0.1531 H 0 0 0 0 0 0 5.8930 2.8873 0.2958 H 0 0 0 0 0 0 5.8255 3.0017 -1.4473 H 0 0 0 0 0 0 12.0467 6.5363 0.7664 H 0 0 0 0 0 0 11.9993 6.6543 -1.7895 H 0 0 0 0 0 0 11.8503 2.1152 -0.7153 H 0 0 0 0 0 0 12.5967 3.7794 -0.6522 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 30 34 1 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 47 1 0 0 0 34 48 1 0 0 0 M END > ZINC02245861 > 18_S_16_26_20_19 > 20_R_18_32_22_21 > 24_S_26_30_23_25 > 26_R_28_18_24_27 > 30_S_24_32_34_31 > 32_R_20_30_34_33 > 25.8837 > 0.000147577 > 1 > 18_S_16_26_20_19 > 20_R_18_32_22_21 > 24_S_26_30_23_25 > 26_R_28_18_24_27 > 30_S_24_32_34_31 > 32_R_20_30_34_33 > 18_S_16_26_20_19 > 20_R_18_32_22_21 > 24_S_26_30_23_25 > 26_R_28_18_24_27 > 30_S_24_32_34_31 > 32_R_20_30_34_33 > ZINC02245861-1187 $$$$ ZINC02250223 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.3936 1.1157 -0.1024 C 0 0 0 0 0 0 -0.8559 1.6238 1.1393 O 0 0 0 0 0 0 -0.2778 1.1514 2.2999 C 0 0 0 0 0 0 0.7271 0.1524 2.3239 C 0 0 0 0 0 0 1.2716 -0.2849 3.5445 C 0 0 0 0 0 0 0.8197 0.2638 4.7607 C 0 0 0 0 0 0 -0.1764 1.2607 4.7422 C 0 0 0 0 0 0 -0.7287 1.7126 3.5173 C 0 0 0 0 0 0 -1.7048 2.6844 3.4352 O 0 0 0 0 0 0 -2.0632 3.3826 4.6176 C 0 0 0 0 0 0 1.4065 -0.2155 6.0844 C 0 0 1 0 0 0 0.8989 0.2865 6.9093 H 0 0 0 0 0 0 1.2906 -1.7086 6.2980 C 0 0 0 0 0 0 2.4698 -2.2436 6.6204 C 0 0 0 0 0 0 3.4100 -1.2436 6.6271 N 0 0 0 0 0 0 2.8560 -0.0194 6.2469 N 0 0 0 0 0 0 3.5790 1.0839 5.9379 C 0 0 0 0 0 0 3.0371 2.1622 5.7007 O 0 0 0 0 0 0 5.0681 1.0193 5.9321 C 0 0 0 0 0 0 5.9760 2.0422 5.9989 C 0 0 0 0 0 0 7.2713 1.4576 5.9271 C 0 0 0 0 0 0 7.0687 0.1131 5.8085 C 0 0 0 0 0 0 5.7372 -0.1709 5.8043 O 0 0 0 0 0 0 2.7776 -3.6268 6.8196 C 0 0 0 0 0 0 3.9531 -4.0495 7.3854 C 0 0 0 0 0 0 4.0171 -5.4713 7.4903 C 0 0 0 0 0 0 2.8912 -6.0944 7.0120 C 0 0 0 0 0 0 1.7137 -4.9490 6.4239 S 0 0 0 0 0 0 -0.5726 0.0430 -0.1854 H 0 0 0 0 0 0 0.6682 1.3197 -0.2463 H 0 0 0 0 0 0 -0.9351 1.6033 -0.9128 H 0 0 0 0 0 0 1.0997 -0.2958 1.4166 H 0 0 0 0 0 0 2.0392 -1.0455 3.5480 H 0 0 0 0 0 0 -0.5006 1.6741 5.6839 H 0 0 0 0 0 0 -2.5355 2.7196 5.3433 H 0 0 0 0 0 0 -1.1979 3.8650 5.0747 H 0 0 0 0 0 0 -2.7819 4.1632 4.3689 H 0 0 0 0 0 0 0.3587 -2.2413 6.1786 H 0 0 0 0 0 0 4.3778 -1.4150 6.3764 H 0 0 0 0 0 0 5.7215 3.0891 6.0857 H 0 0 0 0 0 0 8.2282 1.9593 5.9509 H 0 0 0 0 0 0 7.7278 -0.7385 5.7148 H 0 0 0 0 0 0 4.7521 -3.4082 7.7275 H 0 0 0 0 0 0 4.8731 -5.9792 7.9112 H 0 0 0 0 0 0 2.6754 -7.1526 6.9737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC02250223 > 11_R_16_6_13_12 > 43.5129 > 0.000130438 > 1 > 11_R_16_6_13_12 > 11_R_16_6_13_12 > ZINC02250223-1188 $$$$ ZINC02255919 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.6101 -0.2391 0.0133 C 0 0 0 0 0 0 0.7378 1.1383 -0.3068 O 0 0 0 0 0 0 1.7101 1.8691 0.3404 C 0 0 0 0 0 0 2.6060 1.3331 1.2988 C 0 0 0 0 0 0 3.5736 2.1561 1.9069 C 0 0 0 0 0 0 3.6580 3.5199 1.5695 C 0 0 0 0 0 0 2.7668 4.0671 0.6231 C 0 0 0 0 0 0 1.8037 3.2362 0.0113 C 0 0 0 0 0 0 2.8491 5.4891 0.2512 C 0 0 0 0 0 0 3.8700 6.3326 0.4259 C 0 0 0 0 0 0 3.4956 7.7383 0.0161 C 0 0 1 0 0 0 4.0251 7.9773 -0.9065 H 0 0 0 0 0 0 2.0637 7.5666 -0.2941 N 0 0 0 0 0 0 1.7748 6.2057 -0.2158 N 0 0 0 0 0 0 1.0466 8.4552 -0.2558 C 0 0 0 0 0 0 -0.1295 8.0915 -0.1870 O 0 0 0 0 0 0 1.3875 9.9109 -0.4102 C 0 0 0 0 0 0 2.0966 10.3363 -1.5579 C 0 0 0 0 0 0 2.4267 11.6934 -1.7362 C 0 0 0 0 0 0 2.0440 12.6400 -0.7686 C 0 0 0 0 0 0 1.3302 12.2274 0.3724 C 0 0 0 0 0 0 0.9960 10.8707 0.5582 C 0 0 0 0 0 0 0.1443 10.4348 2.0003 Cl 0 0 0 0 0 0 3.8306 8.7621 1.0604 C 0 0 0 0 0 0 4.6781 9.8354 1.0898 C 0 0 0 0 0 0 4.5315 10.4282 2.3748 C 0 0 0 0 0 0 3.6107 9.6681 3.0377 C 0 0 0 0 0 0 3.1790 8.6453 2.2522 O 0 0 0 0 0 0 0.3670 -0.3827 1.0670 H 0 0 0 0 0 0 -0.2008 -0.6707 -0.5733 H 0 0 0 0 0 0 1.5202 -0.7902 -0.2272 H 0 0 0 0 0 0 2.5728 0.2929 1.5840 H 0 0 0 0 0 0 4.2525 1.7396 2.6366 H 0 0 0 0 0 0 4.4007 4.1391 2.0503 H 0 0 0 0 0 0 1.1277 3.6406 -0.7274 H 0 0 0 0 0 0 4.8432 6.0878 0.8234 H 0 0 0 0 0 0 0.8236 5.9684 0.0474 H 0 0 0 0 0 0 2.3833 9.6162 -2.3111 H 0 0 0 0 0 0 2.9677 12.0089 -2.6172 H 0 0 0 0 0 0 2.2935 13.6827 -0.9012 H 0 0 0 0 0 0 1.0372 12.9539 1.1158 H 0 0 0 0 0 0 5.3150 10.1617 0.2807 H 0 0 0 0 0 0 5.0319 11.3027 2.7648 H 0 0 0 0 0 0 3.1644 9.7120 4.0213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 M END > ZINC02255919 > 11_R_13_24_10_12 > 33.6209 > 7.88957e-05 > 1 > 11_R_13_24_10_12 > 11_R_13_24_10_12 > ZINC02255919-1189 $$$$ ZINC02256387 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.0300 -1.8129 1.2307 C 0 0 0 0 0 0 -2.7582 -0.7582 2.0560 C 0 0 0 0 0 0 -3.1057 -0.9955 3.3315 C 0 0 0 0 0 0 -3.7738 0.0255 4.0973 C 0 0 0 0 0 0 -4.0734 1.2174 3.5365 C 0 0 0 0 0 0 -3.6583 1.5171 2.1528 C 0 0 0 0 0 0 -3.8631 2.6183 1.6350 O 0 0 0 0 0 0 -3.0441 0.5035 1.4592 N 0 0 0 0 0 0 -2.5993 0.7871 0.0753 C 0 0 0 0 0 0 -1.3819 1.7024 -0.0266 C 0 0 0 0 0 0 -0.2949 1.5675 0.8664 C 0 0 0 0 0 0 0.8255 2.4133 0.7548 C 0 0 0 0 0 0 0.8691 3.3967 -0.2515 C 0 0 0 0 0 0 -0.2083 3.5326 -1.1473 C 0 0 0 0 0 0 -1.3289 2.6867 -1.0366 C 0 0 0 0 0 0 -4.8219 2.2915 4.3196 C 0 0 2 0 0 0 -4.2563 3.2169 4.1916 H 0 0 0 0 0 0 -4.8343 1.9687 5.8154 C 0 0 0 0 0 0 -4.4922 0.7282 6.2633 C 0 0 0 0 0 0 -4.0816 -0.2618 5.4046 O 0 0 0 0 0 0 -4.4724 0.2742 7.5685 N 0 0 0 0 0 0 -5.2418 3.1173 6.6910 C 0 0 0 0 0 0 -5.2566 4.2893 6.3082 O 0 0 0 0 0 0 -5.5922 2.7634 7.9471 O 0 0 0 0 0 0 -6.0190 3.7664 8.8539 C 0 0 0 0 0 0 -6.2367 2.4894 3.7748 C 0 0 0 0 0 0 -7.1870 1.4470 3.8568 C 0 0 0 0 0 0 -8.4888 1.6333 3.3523 C 0 0 0 0 0 0 -8.8479 2.8598 2.7630 C 0 0 0 0 0 0 -7.9051 3.9008 2.6776 C 0 0 0 0 0 0 -6.6028 3.7168 3.1820 C 0 0 0 0 0 0 -10.0995 3.0366 2.2786 F 0 0 0 0 0 0 -1.1065 -1.4218 0.8020 H 0 0 0 0 0 0 -1.7529 -2.6676 1.8489 H 0 0 0 0 0 0 -2.6678 -2.1866 0.4288 H 0 0 0 0 0 0 -2.8853 -1.9462 3.7962 H 0 0 0 0 0 0 -3.4289 1.2606 -0.4538 H 0 0 0 0 0 0 -2.4080 -0.1028 -0.5185 H 0 0 0 0 0 0 -0.3110 0.8163 1.6425 H 0 0 0 0 0 0 1.6522 2.3081 1.4424 H 0 0 0 0 0 0 1.7275 4.0473 -0.3357 H 0 0 0 0 0 0 -0.1775 4.2886 -1.9185 H 0 0 0 0 0 0 -2.1518 2.8047 -1.7269 H 0 0 0 0 0 0 -4.8740 0.8385 8.3074 H 0 0 0 0 0 0 -4.3199 -0.7006 7.7825 H 0 0 0 0 0 0 -6.9041 4.2798 8.4757 H 0 0 0 0 0 0 -6.2694 3.3185 9.8153 H 0 0 0 0 0 0 -5.2319 4.5042 9.0154 H 0 0 0 0 0 0 -6.9201 0.5019 4.3077 H 0 0 0 0 0 0 -9.2161 0.8379 3.4150 H 0 0 0 0 0 0 -8.1827 4.8401 2.2233 H 0 0 0 0 0 0 -5.8838 4.5205 3.1090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02256387 > 16_R_18_5_26_17 > 54.6341 > 8.61776e-05 > 1 > 16_R_18_5_26_17 > 16_R_18_5_26_17 > ZINC02256387-1190 $$$$ ZINC02263584 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.0285 7.4510 -0.5859 C 0 0 0 0 0 0 1.1959 6.7271 -1.1674 C 0 0 0 0 0 0 2.0436 6.1510 -0.1307 N 0 0 0 0 0 0 2.1197 4.8743 0.3171 C 0 0 0 0 0 0 3.0641 4.7152 1.2513 N 0 0 0 0 0 0 3.6257 5.9525 1.4479 N 0 0 0 0 0 0 2.9915 6.7661 0.6062 C 0 0 0 0 0 0 3.3454 8.4870 0.4333 S 0 0 0 0 0 0 4.4275 8.7077 1.8902 C 0 0 0 0 0 0 4.8916 10.1455 2.1213 C 0 0 0 0 0 0 5.3376 10.4618 3.2213 O 0 0 0 0 0 0 4.7738 10.9835 1.0779 N 0 0 0 0 0 0 5.0793 12.3704 0.9822 C 0 0 0 0 0 0 6.0740 12.9715 1.7911 C 0 0 0 0 0 0 6.3824 14.3366 1.6541 C 0 0 0 0 0 0 5.7095 15.1190 0.7004 C 0 0 0 0 0 0 4.7250 14.5370 -0.1220 C 0 0 0 0 0 0 4.4031 13.1593 0.0116 C 0 0 0 0 0 0 3.4027 12.6106 -0.8300 C 0 0 0 0 0 0 2.7455 13.4125 -1.7830 C 0 0 0 0 0 0 3.0756 14.7737 -1.9086 C 0 0 0 0 0 0 4.0629 15.3347 -1.0784 C 0 0 0 0 0 0 1.3196 3.7484 -0.1678 C 0 0 0 0 0 0 0.0079 3.7059 -0.5727 C 0 0 0 0 0 0 -0.4106 2.4068 -0.9884 C 0 0 0 0 0 0 0.5869 1.4722 -0.8943 C 0 0 0 0 0 0 2.0636 2.1711 -0.2863 S 0 0 0 0 0 0 0.2694 8.2947 0.0376 H 0 0 0 0 0 0 -0.6626 7.8411 -1.3825 H 0 0 0 0 0 0 -0.6373 6.7878 0.0284 H 0 0 0 0 0 0 1.7937 7.4212 -1.7590 H 0 0 0 0 0 0 0.8890 5.9428 -1.8586 H 0 0 0 0 0 0 3.8979 8.3711 2.7825 H 0 0 0 0 0 0 5.3111 8.0770 1.7865 H 0 0 0 0 0 0 4.3162 10.5748 0.2775 H 0 0 0 0 0 0 6.6228 12.3967 2.5223 H 0 0 0 0 0 0 7.1412 14.7813 2.2814 H 0 0 0 0 0 0 5.9554 16.1664 0.6024 H 0 0 0 0 0 0 3.1139 11.5737 -0.7581 H 0 0 0 0 0 0 1.9838 12.9827 -2.4173 H 0 0 0 0 0 0 2.5705 15.3890 -2.6391 H 0 0 0 0 0 0 4.3092 16.3818 -1.1790 H 0 0 0 0 0 0 -0.6655 4.5488 -0.5795 H 0 0 0 0 0 0 -1.4154 2.2063 -1.3330 H 0 0 0 0 0 0 0.5499 0.4189 -1.1352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC02263584 > 9.77346 > 8.26349e-05 > 1 > ZINC02263584-1191 $$$$ ZINC02265465 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.8010 -4.6877 -3.2376 C 0 0 0 0 0 0 -4.0935 -3.6068 -2.3642 O 0 0 0 0 0 0 -3.0630 -2.7721 -1.9942 C 0 0 0 0 0 0 -3.3707 -1.7532 -1.0705 C 0 0 0 0 0 0 -2.3800 -0.8557 -0.6286 C 0 0 0 0 0 0 -1.0598 -0.9755 -1.1060 C 0 0 0 0 0 0 -0.7442 -1.9788 -2.0447 C 0 0 0 0 0 0 -1.7371 -2.8757 -2.4843 C 0 0 0 0 0 0 -0.0589 -0.0960 -0.6369 N 0 0 0 0 0 0 -0.1400 1.2817 -0.7467 C 0 0 0 0 0 0 1.0076 1.8235 -0.2443 C 0 0 0 0 0 0 1.8280 0.7500 0.1959 C 0 0 0 0 0 0 1.1587 -0.4205 -0.0334 C 0 0 0 0 0 0 1.5631 -1.7624 0.2741 C 0 0 0 0 0 0 0.8763 -2.7839 0.8240 C 0 0 0 0 0 0 1.3780 -4.1197 1.0220 C 0 0 0 0 0 0 2.4898 -4.5651 0.7345 O 0 0 0 0 0 0 0.3520 -4.7845 1.5930 N 0 0 0 0 0 0 -0.7203 -3.9796 1.7690 C 0 0 0 0 0 0 -1.8086 -4.2767 2.2539 O 0 0 0 0 0 0 -0.4022 -2.7715 1.3178 N 0 0 0 0 0 0 0.3909 -6.1674 1.9583 C 0 0 0 0 0 0 -0.0570 -6.5886 3.2343 C 0 0 0 0 0 0 -0.0206 -7.9501 3.5928 C 0 0 0 0 0 0 0.4641 -8.9071 2.6816 C 0 0 0 0 0 0 0.9124 -8.5020 1.4110 C 0 0 0 0 0 0 0.8766 -7.1411 1.0512 C 0 0 0 0 0 0 1.5028 -9.6743 0.2920 Cl 0 0 0 0 0 0 -4.7070 -5.2701 -3.4047 H 0 0 0 0 0 0 -3.4542 -4.3324 -4.2089 H 0 0 0 0 0 0 -3.0539 -5.3568 -2.8084 H 0 0 0 0 0 0 -4.3798 -1.6657 -0.6945 H 0 0 0 0 0 0 -2.6328 -0.0857 0.0857 H 0 0 0 0 0 0 0.2643 -2.0655 -2.4221 H 0 0 0 0 0 0 -1.4560 -3.6339 -3.1988 H 0 0 0 0 0 0 -1.0066 1.7513 -1.1908 H 0 0 0 0 0 0 1.2360 2.8791 -0.2019 H 0 0 0 0 0 0 2.8058 0.8292 0.6496 H 0 0 0 0 0 0 2.5740 -1.9861 -0.0406 H 0 0 0 0 0 0 -1.0049 -1.9650 1.3017 H 0 0 0 0 0 0 -0.4358 -5.8705 3.9484 H 0 0 0 0 0 0 -0.3672 -8.2601 4.5679 H 0 0 0 0 0 0 0.4920 -9.9520 2.9543 H 0 0 0 0 0 0 1.2278 -6.8540 0.0708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 M END > ZINC02265465 > 32.9293 > 4.60825e-05 > 1 > ZINC02265465-1192 $$$$ ZINC02279829 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -11.9223 2.0050 1.6300 C 0 0 0 0 0 0 -10.9855 0.9566 1.4324 O 0 0 0 0 0 0 -9.6445 1.2719 1.4466 C 0 0 0 0 0 0 -8.7381 0.2096 1.2595 C 0 0 0 0 0 0 -7.3487 0.4370 1.2589 C 0 0 0 0 0 0 -6.8460 1.7396 1.4468 C 0 0 0 0 0 0 -7.7432 2.8104 1.6335 C 0 0 0 0 0 0 -9.1330 2.5803 1.6344 C 0 0 0 0 0 0 -5.3504 1.9836 1.4379 C 0 0 0 0 0 0 -4.8044 2.1180 0.0051 C 0 0 0 0 0 0 -3.3567 2.3688 -0.0048 N 0 0 0 0 0 0 -2.9277 3.7246 -0.1160 C 0 0 0 0 0 0 -1.6759 4.1049 -0.1376 N 0 0 0 0 0 0 -0.7195 3.0827 -0.0415 C 0 0 0 0 0 0 0.7109 3.1483 -0.0350 C 0 0 0 0 0 0 1.6769 4.1750 -0.1164 C 0 0 0 0 0 0 3.0533 3.8778 -0.0783 C 0 0 0 0 0 0 3.4924 2.5446 0.0422 C 0 0 0 0 0 0 2.5549 1.4965 0.1259 C 0 0 0 0 0 0 1.1821 1.7970 0.0876 C 0 0 0 0 0 0 0.0515 0.9930 0.1486 N 0 0 0 0 0 0 -0.0042 -0.0117 0.2363 H 0 0 0 0 0 0 -1.0771 1.7818 0.0691 C 0 0 0 0 0 0 -2.4695 1.3406 0.0972 C 0 0 0 0 0 0 -2.7621 0.1494 0.2096 O 0 0 0 0 0 0 4.3265 5.2854 -0.1903 Br 0 0 0 0 0 0 -11.8470 2.7597 0.8461 H 0 0 0 0 0 0 -12.9320 1.5958 1.5971 H 0 0 0 0 0 0 -11.7906 2.4790 2.6036 H 0 0 0 0 0 0 -9.1164 -0.7918 1.1151 H 0 0 0 0 0 0 -6.6723 -0.3931 1.1120 H 0 0 0 0 0 0 -7.3723 3.8146 1.7778 H 0 0 0 0 0 0 -9.7870 3.4258 1.7815 H 0 0 0 0 0 0 -4.8604 1.1570 1.9558 H 0 0 0 0 0 0 -5.1297 2.8807 2.0180 H 0 0 0 0 0 0 -5.3430 2.9071 -0.5226 H 0 0 0 0 0 0 -5.0210 1.2056 -0.5547 H 0 0 0 0 0 0 -3.7431 4.4470 -0.1801 H 0 0 0 0 0 0 1.3496 5.1987 -0.2089 H 0 0 0 0 0 0 4.5518 2.3328 0.0700 H 0 0 0 0 0 0 2.8914 0.4752 0.2183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC02279829 > 1.41158 > 0.000122178 > 1 > ZINC02279829-1193 $$$$ ZINC02280221 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 1.5287 2.5405 -0.2317 C 0 0 0 0 0 0 0.9004 1.8646 0.7422 C 0 0 0 0 0 0 -0.5708 1.5025 0.7154 C 0 0 0 0 0 0 -0.7524 0.0956 0.6997 O 0 0 0 0 0 0 -0.8365 -0.5678 -0.4761 C 0 0 0 0 0 0 -0.7925 -0.0097 -1.5740 O 0 0 0 0 0 0 -0.9962 -2.0445 -0.3115 C 0 0 0 0 0 0 -1.1408 -2.9910 -1.3743 C 0 0 0 0 0 0 -1.2656 -4.3127 -0.8791 C 0 0 0 0 0 0 -1.4188 -5.4332 -1.6433 N 0 0 0 0 0 0 -1.4444 -5.1859 -2.9748 C 0 0 0 0 0 0 -1.5985 -6.2654 -3.8696 C 0 0 0 0 0 0 -1.6308 -6.0617 -5.2612 C 0 0 0 0 0 0 -1.5077 -4.7610 -5.7779 C 0 0 0 0 0 0 -1.3536 -3.6732 -4.8993 C 0 0 0 0 0 0 -1.3193 -3.8591 -3.5016 C 0 0 0 0 0 0 -1.1688 -2.7752 -2.6981 N 0 0 0 0 0 0 -1.2044 -4.1957 0.5053 N 0 0 0 0 0 0 -1.0370 -2.8385 0.8189 C 0 0 0 0 0 0 -0.9143 -2.3935 2.1386 N 0 0 0 0 0 0 -1.2960 -5.2737 1.4173 C 0 0 0 0 0 0 -0.4037 -6.3732 1.3058 C 0 0 0 0 0 0 -0.4791 -7.4591 2.2079 C 0 0 0 0 0 0 -1.4621 -7.4100 3.2087 C 0 0 0 0 0 0 -2.3331 -6.3457 3.3186 C 0 0 0 0 0 0 -2.2809 -5.2558 2.4356 C 0 0 0 0 0 0 -3.1744 -6.5527 4.3632 O 0 0 0 0 0 0 -2.8102 -7.7947 4.9093 C 0 0 0 0 0 0 -1.7299 -8.3185 4.1799 O 0 0 0 0 0 0 1.0003 2.8693 -1.1157 H 0 0 0 0 0 0 2.5818 2.7711 -0.1621 H 0 0 0 0 0 0 1.4562 1.5415 1.6106 H 0 0 0 0 0 0 -1.0658 1.9797 -0.1322 H 0 0 0 0 0 0 -1.0400 1.9017 1.6146 H 0 0 0 0 0 0 -1.6940 -7.2667 -3.4765 H 0 0 0 0 0 0 -1.7500 -6.9030 -5.9287 H 0 0 0 0 0 0 -1.5314 -4.5945 -6.8452 H 0 0 0 0 0 0 -1.2595 -2.6742 -5.2992 H 0 0 0 0 0 0 -0.7772 -1.4156 2.3615 H 0 0 0 0 0 0 -0.8998 -3.0062 2.9428 H 0 0 0 0 0 0 0.3380 -6.3836 0.5200 H 0 0 0 0 0 0 0.1932 -8.3004 2.1303 H 0 0 0 0 0 0 -2.9726 -4.4319 2.5309 H 0 0 0 0 0 0 -3.6561 -8.4811 4.8528 H 0 0 0 0 0 0 -2.5199 -7.6659 5.9527 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 19 2 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02280221 > 86.6695 > 8.87435e-05 > 1 > ZINC02280221-1194 $$$$ ZINC02283525 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -6.9852 -1.9208 0.9454 C 0 0 0 0 0 0 -6.4829 -0.6090 1.1487 O 0 0 0 0 0 0 -7.3822 0.4167 1.3486 C 0 0 0 0 0 0 -8.7880 0.2361 1.3794 C 0 0 0 0 0 0 -9.6463 1.3335 1.5833 C 0 0 0 0 0 0 -9.1135 2.6230 1.7584 C 0 0 0 0 0 0 -7.7203 2.8140 1.7302 C 0 0 0 0 0 0 -6.8555 1.7175 1.5280 C 0 0 0 0 0 0 -5.3543 1.9462 1.4969 C 0 0 0 0 0 0 -4.8129 2.0104 0.0570 C 0 0 0 0 0 0 -3.3704 2.2875 0.0298 N 0 0 0 0 0 0 -2.9729 3.6526 -0.0825 C 0 0 0 0 0 0 -1.7306 4.0620 -0.1155 N 0 0 0 0 0 0 -0.7504 3.0617 -0.0304 C 0 0 0 0 0 0 0.6782 3.1596 -0.0364 C 0 0 0 0 0 0 1.6200 4.2080 -0.1238 C 0 0 0 0 0 0 3.0031 3.9419 -0.0987 C 0 0 0 0 0 0 3.4732 2.6186 0.0146 C 0 0 0 0 0 0 2.5603 1.5495 0.1039 C 0 0 0 0 0 0 1.1808 1.8190 0.0786 C 0 0 0 0 0 0 0.0692 0.9897 0.1475 N 0 0 0 0 0 0 0.0350 -0.0160 0.2338 H 0 0 0 0 0 0 -1.0776 1.7529 0.0802 C 0 0 0 0 0 0 -2.4591 1.2789 0.1190 C 0 0 0 0 0 0 -2.7182 0.0797 0.2250 O 0 0 0 0 0 0 4.2433 5.3780 -0.2186 Br 0 0 0 0 0 0 -6.1498 -2.6045 0.7949 H 0 0 0 0 0 0 -7.5463 -2.2716 1.8125 H 0 0 0 0 0 0 -7.6173 -1.9727 0.0580 H 0 0 0 0 0 0 -9.2353 -0.7369 1.2488 H 0 0 0 0 0 0 -10.7159 1.1840 1.6054 H 0 0 0 0 0 0 -9.7730 3.4646 1.9151 H 0 0 0 0 0 0 -7.3191 3.8076 1.8659 H 0 0 0 0 0 0 -4.8637 1.1436 2.0505 H 0 0 0 0 0 0 -5.1220 2.8665 2.0337 H 0 0 0 0 0 0 -5.3631 2.7621 -0.5117 H 0 0 0 0 0 0 -5.0182 1.0660 -0.4518 H 0 0 0 0 0 0 -3.8056 4.3559 -0.1367 H 0 0 0 0 0 0 1.2687 5.2242 -0.2108 H 0 0 0 0 0 0 4.5373 2.4307 0.0325 H 0 0 0 0 0 0 2.9202 0.5357 0.1909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC02283525 > 1.25152 > 0.000110091 > 1 > ZINC02283525-1195 $$$$ ZINC02284824 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.0598 3.5568 -1.0451 C 0 0 0 0 0 0 1.0146 2.1104 -0.6408 C 0 0 0 0 0 0 2.0814 1.2127 -0.3488 C 0 0 0 0 0 0 1.4586 0.0328 -0.0687 C 0 0 0 0 0 0 0.0909 0.2162 -0.1684 N 0 0 0 0 0 0 -0.1669 1.5098 -0.5034 N 0 0 0 0 0 0 -0.9784 -0.6894 0.0421 C 0 0 0 0 0 0 -0.9174 -2.0139 -0.4461 C 0 0 0 0 0 0 -1.9907 -2.9011 -0.2312 C 0 0 0 0 0 0 -3.1349 -2.4684 0.4663 C 0 0 0 0 0 0 -3.2084 -1.1458 0.9439 C 0 0 0 0 0 0 -2.1352 -0.2588 0.7291 C 0 0 0 0 0 0 2.1721 -1.4706 0.3983 Cl 0 0 0 0 0 0 3.5502 1.5149 -0.4085 C 0 0 0 0 0 0 3.9522 2.4345 -1.1177 O 0 0 0 0 0 0 4.3285 0.7836 0.4096 N 0 0 0 0 0 0 5.7386 0.8112 0.5939 C 0 0 0 0 0 0 6.2542 0.0903 1.6914 C 0 0 0 0 0 0 7.6399 0.0530 1.9413 C 0 0 0 0 0 0 8.5427 0.7339 1.0911 C 0 0 0 0 0 0 8.0256 1.4475 -0.0127 C 0 0 0 0 0 0 6.6401 1.4860 -0.2638 C 0 0 0 0 0 0 10.0167 0.7168 1.3249 C 0 0 0 0 0 0 10.8281 1.2949 0.6001 O 0 0 0 0 0 0 10.3698 0.0039 2.4101 O 0 0 0 0 0 0 11.7403 -0.0984 2.7543 C 0 0 0 0 0 0 1.6596 4.1399 -0.3465 H 0 0 0 0 0 0 1.5039 3.6691 -2.0343 H 0 0 0 0 0 0 0.0635 3.9986 -1.0766 H 0 0 0 0 0 0 -0.0542 -2.3550 -0.9979 H 0 0 0 0 0 0 -1.9381 -3.9126 -0.6071 H 0 0 0 0 0 0 -3.9592 -3.1482 0.6285 H 0 0 0 0 0 0 -4.0888 -0.8085 1.4714 H 0 0 0 0 0 0 -2.1978 0.7576 1.0911 H 0 0 0 0 0 0 3.8367 0.1113 0.9763 H 0 0 0 0 0 0 5.5909 -0.4409 2.3586 H 0 0 0 0 0 0 7.9989 -0.5057 2.7936 H 0 0 0 0 0 0 8.6949 1.9725 -0.6803 H 0 0 0 0 0 0 6.3004 2.0371 -1.1276 H 0 0 0 0 0 0 11.8542 -0.7055 3.6521 H 0 0 0 0 0 0 12.3087 -0.5677 1.9502 H 0 0 0 0 0 0 12.1656 0.8865 2.9519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02284824 > 21.6065 > 5.15539e-05 > 1 > ZINC02284824-1196 $$$$ ZINC02284905 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 6.6310 0.0854 -0.2490 C 0 0 0 0 0 0 5.1955 0.5608 -0.1629 C 0 0 0 0 0 0 4.9024 1.9381 -0.1988 C 0 0 0 0 0 0 3.5675 2.3795 -0.1156 C 0 0 0 0 0 0 2.5049 1.4541 0.0062 C 0 0 0 0 0 0 2.8113 0.0745 0.0434 C 0 0 0 0 0 0 4.1456 -0.3702 -0.0396 C 0 0 0 0 0 0 1.1083 1.9129 0.0922 C 0 0 0 0 0 0 -0.0369 1.1559 0.1756 C 0 0 0 0 0 0 -1.4831 2.1231 0.2599 S 0 0 0 0 0 0 -0.4859 3.5714 0.1777 C 0 0 0 0 0 0 0.8162 3.2841 0.0959 N 0 0 0 0 0 0 -1.0246 4.9350 0.1984 C 0 0 0 0 0 0 -2.3423 5.2129 0.3002 C 0 0 0 0 0 0 -2.9197 6.4807 0.3309 N 0 0 0 0 0 0 -4.2269 6.8083 0.2360 C 0 0 0 0 0 0 -5.2446 5.8545 -0.0533 C 0 0 0 0 0 0 -6.6005 6.2437 -0.1474 C 0 0 0 0 0 0 -6.9099 7.5970 0.0498 C 0 0 0 0 0 0 -5.9318 8.5278 0.3244 C 0 0 0 0 0 0 -4.5785 8.1675 0.4226 C 0 0 0 0 0 0 -6.4977 9.7535 0.4664 O 0 0 0 0 0 0 -7.8760 9.5651 0.2704 C 0 0 0 0 0 0 -8.1211 8.2066 0.0097 O 0 0 0 0 0 0 -0.0446 5.9706 0.0998 C 0 0 0 0 0 0 0.6777 6.8753 0.0301 N 0 0 0 0 0 0 7.0664 0.0220 0.7485 H 0 0 0 0 0 0 6.6889 -0.8994 -0.7134 H 0 0 0 0 0 0 7.2332 0.7728 -0.8439 H 0 0 0 0 0 0 5.6973 2.6643 -0.2897 H 0 0 0 0 0 0 3.3649 3.4405 -0.1460 H 0 0 0 0 0 0 2.0261 -0.6589 0.1378 H 0 0 0 0 0 0 4.3583 -1.4290 -0.0073 H 0 0 0 0 0 0 -0.1201 0.0811 0.1921 H 0 0 0 0 0 0 -3.0519 4.4055 0.3804 H 0 0 0 0 0 0 -2.2950 7.2759 0.3989 H 0 0 0 0 0 0 -5.0116 4.8150 -0.2191 H 0 0 0 0 0 0 -7.3758 5.5253 -0.3676 H 0 0 0 0 0 0 -3.8373 8.9220 0.6398 H 0 0 0 0 0 0 -8.4184 9.8698 1.1664 H 0 0 0 0 0 0 -8.2111 10.1666 -0.5755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 25 26 3 0 0 0 M END > ZINC02284905 > 46.5254 > 0.000114904 > 1 > ZINC02284905-1197 $$$$ ZINC02308300 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 9.2564 -8.9323 -0.2947 C 0 0 0 0 0 0 9.4019 -7.5349 -0.3729 C 0 0 0 0 0 0 8.2694 -6.7018 -0.2845 C 0 0 0 0 0 0 6.9770 -7.2526 -0.1168 C 0 0 0 0 0 0 6.8454 -8.6586 -0.0398 C 0 0 0 0 0 0 7.9769 -9.4937 -0.1280 C 0 0 0 0 0 0 5.7911 -6.3843 -0.0248 C 0 0 0 0 0 0 4.4719 -6.7494 0.1089 C 0 0 0 0 0 0 3.3949 -5.3821 0.1794 S 0 0 0 0 0 0 4.7854 -4.3141 0.0218 C 0 0 0 0 0 0 5.9337 -4.9906 -0.0711 N 0 0 0 0 0 0 4.6917 -2.8510 -0.0031 C 0 0 0 0 0 0 3.5260 -2.1782 0.1086 C 0 0 0 0 0 0 3.3662 -0.7940 0.0980 N 0 0 0 0 0 0 2.2194 -0.0840 0.0209 C 0 0 0 0 0 0 0.9541 -0.6799 -0.1949 C 0 0 0 0 0 0 -0.2057 0.1158 -0.2639 C 0 0 0 0 0 0 -0.1209 1.5121 -0.1200 C 0 0 0 0 0 0 1.1461 2.1210 0.0677 C 0 0 0 0 0 0 2.3008 1.3191 0.1468 C 0 0 0 0 0 0 1.2730 3.4870 0.1839 O 0 0 0 0 0 0 0.1361 4.2229 -0.2547 C 0 0 0 0 0 0 -1.1395 3.5872 0.3199 C 0 0 0 0 0 0 -1.2744 2.2598 -0.1764 O 0 0 0 0 0 0 5.9391 -2.1711 -0.1580 C 0 0 0 0 0 0 6.9028 -1.5364 -0.2752 N 0 0 0 0 0 0 10.1250 -9.5714 -0.3624 H 0 0 0 0 0 0 10.3820 -7.0985 -0.5008 H 0 0 0 0 0 0 8.4013 -5.6310 -0.3469 H 0 0 0 0 0 0 5.8751 -9.1122 0.0887 H 0 0 0 0 0 0 7.8631 -10.5664 -0.0674 H 0 0 0 0 0 0 4.0632 -7.7452 0.1704 H 0 0 0 0 0 0 2.6054 -2.7253 0.2314 H 0 0 0 0 0 0 4.2061 -0.2271 0.1187 H 0 0 0 0 0 0 0.8421 -1.7451 -0.3180 H 0 0 0 0 0 0 -1.1683 -0.3470 -0.4226 H 0 0 0 0 0 0 3.2544 1.8014 0.3019 H 0 0 0 0 0 0 0.2319 5.2550 0.0826 H 0 0 0 0 0 0 0.1038 4.2403 -1.3450 H 0 0 0 0 0 0 -1.1091 3.5740 1.4104 H 0 0 0 0 0 0 -2.0169 4.1643 0.0278 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 25 26 3 0 0 0 M END > ZINC02308300 > 43.5399 > 0.000121753 > 1 > ZINC02308300-1198 $$$$ ZINC02308790 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.7021 -8.1110 -2.7748 C 0 0 0 0 0 0 -4.9136 -7.3884 -2.1740 C 0 0 0 0 0 0 -5.2345 -7.8714 -0.7658 C 0 0 0 0 0 0 -6.0288 -9.0290 -0.6222 C 0 0 0 0 0 0 -6.3578 -9.5212 0.6543 C 0 0 0 0 0 0 -5.8930 -8.8583 1.8040 C 0 0 0 0 0 0 -5.0983 -7.7046 1.6762 C 0 0 0 0 0 0 -4.7619 -7.2023 0.3973 C 0 0 0 0 0 0 -3.9478 -6.0300 0.3137 N 0 0 0 0 0 0 -2.5915 -6.1804 0.3172 C 0 0 0 0 0 0 -2.0780 -7.3023 0.4053 O 0 0 0 0 0 0 -1.7668 -4.9644 0.1928 C 0 0 0 0 0 0 -0.4181 -5.0827 0.0841 C 0 0 0 0 0 0 0.6303 -4.1397 -0.1621 C 0 0 0 0 0 0 1.9223 -4.0709 0.2788 C 0 0 0 0 0 0 2.4841 -2.8999 -0.3031 C 0 0 0 0 0 0 1.4980 -2.3306 -1.0596 C 0 0 0 0 0 0 0.3689 -3.0894 -0.9873 O 0 0 0 0 0 0 1.4492 -1.1337 -1.8960 C 0 0 0 0 0 0 0.2104 -0.6212 -2.3470 C 0 0 0 0 0 0 0.1612 0.5315 -3.1555 C 0 0 0 0 0 0 1.3501 1.1855 -3.5241 C 0 0 0 0 0 0 2.5881 0.6859 -3.0818 C 0 0 0 0 0 0 2.6377 -0.4664 -2.2722 C 0 0 0 0 0 0 1.3037 2.2930 -4.3020 F 0 0 0 0 0 0 -2.4773 -3.6761 0.2241 C 0 0 0 0 0 0 -1.9497 -2.5675 0.2656 O 0 0 0 0 0 0 -3.8117 -3.7305 0.2307 N 0 0 0 0 0 0 -4.5773 -4.8256 0.2646 C 0 0 0 0 0 0 -5.7993 -4.6941 0.2522 O 0 0 0 0 0 0 -2.8053 -7.9510 -2.1766 H 0 0 0 0 0 0 -3.8742 -9.1864 -2.8287 H 0 0 0 0 0 0 -3.4971 -7.7562 -3.7849 H 0 0 0 0 0 0 -5.7864 -7.5575 -2.8059 H 0 0 0 0 0 0 -4.7531 -6.3116 -2.1894 H 0 0 0 0 0 0 -6.3902 -9.5481 -1.4980 H 0 0 0 0 0 0 -6.9670 -10.4083 0.7508 H 0 0 0 0 0 0 -6.1447 -9.2354 2.7845 H 0 0 0 0 0 0 -4.7459 -7.2072 2.5678 H 0 0 0 0 0 0 -0.0270 -6.0905 0.0968 H 0 0 0 0 0 0 2.4045 -4.7737 0.9427 H 0 0 0 0 0 0 3.4841 -2.5132 -0.1817 H 0 0 0 0 0 0 -0.7156 -1.1047 -2.0668 H 0 0 0 0 0 0 -0.7884 0.9189 -3.4932 H 0 0 0 0 0 0 3.4986 1.1912 -3.3674 H 0 0 0 0 0 0 3.6003 -0.8333 -1.9470 H 0 0 0 0 0 0 -4.2974 -2.8478 0.2262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 M END > ZINC02308790 > -10.6463 > 7.1583e-05 > 1 > ZINC02308790-1199 $$$$ ZINC02321913 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.2926 -2.5436 1.0702 C 0 0 0 0 0 0 1.1036 -1.7832 0.9137 O 0 0 0 0 0 0 1.2084 -0.4941 0.4376 C 0 0 0 0 0 0 0.0074 0.2269 0.3039 C 0 0 0 0 0 0 0.0109 1.5561 -0.1652 C 0 0 0 0 0 0 1.2316 2.1616 -0.5268 C 0 0 0 0 0 0 2.4471 1.4641 -0.4027 C 0 0 0 0 0 0 2.4301 0.1326 0.0840 C 0 0 0 0 0 0 3.5871 2.1428 -0.7752 O 0 0 0 0 0 0 4.8405 1.4951 -0.6157 C 0 0 0 0 0 0 -1.2804 2.2955 -0.2888 C 0 0 0 0 0 0 -2.3766 1.7396 -0.6901 N 0 0 0 0 0 0 -3.2812 2.7378 -0.6391 N 0 0 0 0 0 0 -4.2437 2.5824 -0.9021 H 0 0 0 0 0 0 -2.8065 3.9099 -0.1963 C 0 0 0 0 0 0 -3.6837 5.3085 0.0085 S 0 0 0 0 0 0 -1.5062 3.6325 0.0334 N 0 0 0 0 0 0 -0.5607 4.5243 0.6207 C 0 0 0 0 0 0 -0.0572 5.5794 -0.1732 C 0 0 0 0 0 0 0.9226 6.4513 0.3327 C 0 0 0 0 0 0 1.4117 6.2760 1.6389 C 0 0 0 0 0 0 0.9129 5.2362 2.4490 C 0 0 0 0 0 0 -0.0838 4.3545 1.9509 C 0 0 0 0 0 0 -0.5796 3.3384 2.8041 C 0 0 0 0 0 0 -0.0799 3.1887 4.1117 C 0 0 0 0 0 0 0.9174 4.0576 4.5891 C 0 0 0 0 0 0 1.4102 5.0816 3.7598 C 0 0 0 0 0 0 2.0393 -3.5313 1.4554 H 0 0 0 0 0 0 2.8048 -2.6835 0.1173 H 0 0 0 0 0 0 2.9735 -2.0769 1.7833 H 0 0 0 0 0 0 -0.9249 -0.2489 0.5736 H 0 0 0 0 0 0 1.2488 3.1730 -0.9049 H 0 0 0 0 0 0 3.3552 -0.4101 0.1820 H 0 0 0 0 0 0 5.0238 1.2319 0.4269 H 0 0 0 0 0 0 4.9074 0.5988 -1.2338 H 0 0 0 0 0 0 5.6363 2.1708 -0.9291 H 0 0 0 0 0 0 -0.4200 5.7200 -1.1813 H 0 0 0 0 0 0 1.3009 7.2539 -0.2835 H 0 0 0 0 0 0 2.1667 6.9491 2.0184 H 0 0 0 0 0 0 -1.3552 2.6647 2.4748 H 0 0 0 0 0 0 -0.4670 2.4081 4.7505 H 0 0 0 0 0 0 1.2992 3.9440 5.5933 H 0 0 0 0 0 0 2.1699 5.7506 4.1369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02321913 > 42.7674 > 7.78434e-05 > 1 > ZINC02321913-1200 $$$$ ZINC02325224 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.8194 1.8829 -1.6645 C 0 0 0 0 0 0 0.1311 1.2581 -0.7385 N 0 0 0 0 0 0 0.2195 -0.1019 -0.7039 C 0 0 0 0 0 0 -0.8117 -0.9299 -1.2179 C 0 0 0 0 0 0 -0.6938 -2.3327 -1.2005 C 0 0 0 0 0 0 0.4576 -2.9367 -0.6674 C 0 0 0 0 0 0 1.4854 -2.1329 -0.1433 C 0 0 0 0 0 0 1.3696 -0.7238 -0.1550 C 0 0 0 0 0 0 2.4524 0.1085 0.4273 C 0 0 0 0 0 0 3.5185 -0.3866 0.8067 O 0 0 0 0 0 0 2.1798 1.5624 0.5343 C 0 0 0 0 0 0 1.0252 2.0558 0.0039 C 0 0 0 0 0 0 0.7868 3.4308 0.1868 N 0 0 0 0 0 0 -0.3079 4.0043 0.7210 C 0 0 0 0 0 0 -1.3746 3.4225 0.9157 O 0 0 0 0 0 0 -0.1932 5.4408 1.0562 C 0 0 0 0 0 0 -1.1741 6.3681 1.2965 C 0 0 0 0 0 0 -0.6615 7.6599 1.6208 C 0 0 0 0 0 0 0.7088 7.7006 1.6355 C 0 0 0 0 0 0 1.3994 6.1452 1.2562 S 0 0 0 0 0 0 3.1232 2.4212 1.2873 C 0 0 0 0 0 0 4.3528 2.7780 0.6940 C 0 0 0 0 0 0 5.2559 3.6060 1.3851 C 0 0 0 0 0 0 4.9331 4.0725 2.6725 C 0 0 0 0 0 0 3.7117 3.7089 3.2721 C 0 0 0 0 0 0 2.7927 2.8767 2.5860 C 0 0 0 0 0 0 1.5824 2.4831 3.1143 O 0 0 0 0 0 0 1.0857 3.1779 4.2476 C 0 0 0 0 0 0 -1.8173 1.9052 -1.2248 H 0 0 0 0 0 0 -0.5404 2.9053 -1.9169 H 0 0 0 0 0 0 -0.8681 1.3410 -2.6094 H 0 0 0 0 0 0 -1.7190 -0.5075 -1.6215 H 0 0 0 0 0 0 -1.4917 -2.9452 -1.5940 H 0 0 0 0 0 0 0.5498 -4.0135 -0.6515 H 0 0 0 0 0 0 2.3648 -2.6008 0.2771 H 0 0 0 0 0 0 1.6081 4.0157 0.1928 H 0 0 0 0 0 0 -2.2321 6.1525 1.2499 H 0 0 0 0 0 0 -1.3096 8.4987 1.8326 H 0 0 0 0 0 0 1.3533 8.5415 1.8507 H 0 0 0 0 0 0 4.6054 2.4129 -0.2912 H 0 0 0 0 0 0 6.1985 3.8759 0.9307 H 0 0 0 0 0 0 5.6288 4.7029 3.2073 H 0 0 0 0 0 0 3.5045 4.0741 4.2661 H 0 0 0 0 0 0 0.0642 2.8531 4.4455 H 0 0 0 0 0 0 1.6791 2.9637 5.1370 H 0 0 0 0 0 0 1.0606 4.2553 4.0773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02325224 > 45.5673 > 3.76638e-05 > 1 > ZINC02325224-1201 $$$$ ZINC02326332 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.0184 -3.3285 8.4110 C 0 0 0 0 0 0 -2.6849 -3.7561 7.2325 O 0 0 0 0 0 0 -2.3449 -3.1581 6.0391 C 0 0 0 0 0 0 -3.0277 -3.5960 4.8886 C 0 0 0 0 0 0 -2.7479 -3.0433 3.6244 C 0 0 0 0 0 0 -1.7730 -2.0270 3.4906 C 0 0 0 0 0 0 -1.0799 -1.5931 4.6397 C 0 0 0 0 0 0 -1.3622 -2.1477 5.9031 C 0 0 0 0 0 0 -1.4157 -1.4266 2.2528 N 0 0 0 0 0 0 -2.0560 -1.4376 1.0694 C 0 0 0 0 0 0 -3.1331 -1.9941 0.8675 O 0 0 0 0 0 0 -1.3746 -0.6853 -0.0915 C 0 0 2 0 0 0 -2.1746 -0.0472 -0.4721 H 0 0 0 0 0 0 -1.0133 -1.6811 -1.2414 C 0 0 2 0 0 0 -1.5584 -2.6178 -1.1091 H 0 0 0 0 0 0 0.3952 -2.0265 -1.1902 N 0 0 0 0 0 0 1.3784 -1.3453 -0.6139 C 0 0 0 0 0 0 2.5750 -1.8762 -0.7835 N 0 0 0 0 0 0 2.2290 -2.9702 -1.5327 C 0 0 0 0 0 0 0.9295 -3.1066 -1.8046 N 0 0 0 0 0 0 1.0758 -0.1845 0.0794 N 0 0 0 0 0 0 -0.2214 0.2661 0.3070 C 0 0 0 0 0 0 -0.4488 1.4873 0.8194 C 0 0 0 0 0 0 -1.3969 -1.1384 -2.6175 C 0 0 0 0 0 0 -2.4151 -1.7676 -3.3668 C 0 0 0 0 0 0 -2.7784 -1.2682 -4.6329 C 0 0 0 0 0 0 -2.1274 -0.1348 -5.1572 C 0 0 0 0 0 0 -1.1142 0.4998 -4.4145 C 0 0 0 0 0 0 -0.7512 0.0010 -3.1495 C 0 0 0 0 0 0 -0.3179 1.8907 -5.0511 Cl 0 0 0 0 0 0 -0.9449 -3.5122 8.3507 H 0 0 0 0 0 0 -2.1947 -2.2700 8.6070 H 0 0 0 0 0 0 -2.4009 -3.8893 9.2637 H 0 0 0 0 0 0 -3.7763 -4.3695 4.9768 H 0 0 0 0 0 0 -3.2924 -3.4240 2.7739 H 0 0 0 0 0 0 -0.3251 -0.8243 4.5657 H 0 0 0 0 0 0 -0.8094 -1.7806 6.7537 H 0 0 0 0 0 0 -0.5730 -0.8721 2.2593 H 0 0 0 0 0 0 2.9565 -3.6858 -1.8880 H 0 0 0 0 0 0 1.8738 0.3596 0.3755 H 0 0 0 0 0 0 0.3572 2.1590 1.0800 H 0 0 0 0 0 0 -1.4567 1.8464 0.9810 H 0 0 0 0 0 0 -2.9233 -2.6375 -2.9739 H 0 0 0 0 0 0 -3.5571 -1.7549 -5.2020 H 0 0 0 0 0 0 -2.4044 0.2497 -6.1278 H 0 0 0 0 0 0 0.0266 0.5005 -2.5913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 46 1 0 0 0 M END > ZINC02326332 > 12_R_10_22_14_13 > 14_S_16_24_12_15 > 21.6744 > 9.49715e-05 > 1 > 12_R_10_22_14_13 > 14_S_16_24_12_15 > 12_R_10_22_14_13 > 14_S_16_24_12_15 > ZINC02326332-1202 $$$$ ZINC02326335 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.4434 -2.7080 -8.5231 C 0 0 0 0 0 0 1.3993 -1.2989 -8.3522 O 0 0 0 0 0 0 1.0458 -0.8063 -7.1155 C 0 0 0 0 0 0 0.9985 0.5937 -6.9767 C 0 0 0 0 0 0 0.6467 1.1865 -5.7494 C 0 0 0 0 0 0 0.3276 0.3864 -4.6332 C 0 0 0 0 0 0 0.3836 -1.0215 -4.7636 C 0 0 0 0 0 0 0.7359 -1.6117 -5.9929 C 0 0 0 0 0 0 -0.0031 1.0606 -3.4264 N 0 0 0 0 0 0 -0.5843 0.5947 -2.3059 C 0 0 0 0 0 0 -0.9574 -0.5658 -2.1478 O 0 0 0 0 0 0 -0.7920 1.6087 -1.1626 C 0 0 1 0 0 0 -1.8478 1.4836 -0.9141 H 0 0 0 0 0 0 0.0183 1.1712 0.1010 C 0 0 1 0 0 0 0.3212 0.1264 0.0070 H 0 0 0 0 0 0 1.2467 1.9363 0.2067 N 0 0 0 0 0 0 1.5192 3.1153 -0.3397 C 0 0 0 0 0 0 2.7040 3.5995 -0.0165 N 0 0 0 0 0 0 3.1442 2.5872 0.7954 C 0 0 0 0 0 0 2.3049 1.5629 0.9619 N 0 0 0 0 0 0 0.5746 3.7105 -1.1603 N 0 0 0 0 0 0 -0.6155 3.0980 -1.5426 C 0 0 0 0 0 0 -1.5734 3.7893 -2.1833 C 0 0 0 0 0 0 -0.8075 1.2771 1.3824 C 0 0 0 0 0 0 -1.1610 0.1097 2.0941 C 0 0 0 0 0 0 -1.9280 0.2000 3.2723 C 0 0 0 0 0 0 -2.3486 1.4580 3.7453 C 0 0 0 0 0 0 -2.0031 2.6255 3.0393 C 0 0 0 0 0 0 -1.2369 2.5355 1.8621 C 0 0 0 0 0 0 -2.5201 4.1674 3.6130 Cl 0 0 0 0 0 0 0.4680 -3.1623 -8.3437 H 0 0 0 0 0 0 1.7294 -2.9371 -9.5496 H 0 0 0 0 0 0 2.1829 -3.1664 -7.8651 H 0 0 0 0 0 0 1.2360 1.2183 -7.8252 H 0 0 0 0 0 0 0.6207 2.2639 -5.6798 H 0 0 0 0 0 0 0.1673 -1.6758 -3.9331 H 0 0 0 0 0 0 0.7625 -2.6890 -6.0445 H 0 0 0 0 0 0 0.1869 2.0513 -3.4103 H 0 0 0 0 0 0 4.1110 2.6069 1.2777 H 0 0 0 0 0 0 0.7808 4.6607 -1.4343 H 0 0 0 0 0 0 -1.4568 4.8349 -2.4320 H 0 0 0 0 0 0 -2.5063 3.3201 -2.4665 H 0 0 0 0 0 0 -0.8453 -0.8619 1.7398 H 0 0 0 0 0 0 -2.1939 -0.6966 3.8133 H 0 0 0 0 0 0 -2.9366 1.5294 4.6485 H 0 0 0 0 0 0 -0.9820 3.4404 1.3308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 46 1 0 0 0 M END > ZINC02326335 > 12_S_10_22_14_13 > 14_R_16_24_12_15 > 21.2853 > 9.39974e-05 > 1 > 12_S_10_22_14_13 > 14_R_16_24_12_15 > 12_S_10_22_14_13 > 14_R_16_24_12_15 > ZINC02326335-1203 $$$$ ZINC02327554 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 1.7573 -0.7733 7.1230 C 0 0 0 0 0 0 1.6670 0.6304 7.0892 C 0 0 0 0 0 0 1.1638 1.2768 5.9434 C 0 0 0 0 0 0 0.7462 0.5321 4.8188 C 0 0 0 0 0 0 0.8398 -0.8787 4.8641 C 0 0 0 0 0 0 1.3433 -1.5270 6.0091 C 0 0 0 0 0 0 0.2201 1.2552 3.6477 C 0 0 0 0 0 0 -0.2856 0.7060 2.5278 C 0 0 0 0 0 0 -0.8136 1.5024 1.3412 C 0 0 1 0 0 0 -0.7219 2.5651 1.5688 H 0 0 0 0 0 0 -0.0413 1.2155 0.0188 C 0 0 2 0 0 0 -0.0182 0.1335 -0.1162 H 0 0 0 0 0 0 1.4467 1.6319 0.0652 C 0 0 0 0 0 0 2.2349 1.1134 0.8530 O 0 0 0 0 0 0 1.9230 2.7238 -0.8920 C 0 0 0 0 0 0 1.3383 2.5948 -2.3136 C 0 0 2 0 0 0 1.4444 3.5770 -2.7753 H 0 0 0 0 0 0 -0.1547 2.3310 -2.2713 C 0 0 0 0 0 0 -0.7798 1.7577 -1.2265 C 0 0 0 0 0 0 -2.1642 1.6087 -1.2038 N 0 0 0 0 0 0 -2.8800 1.3341 -0.0489 C 0 0 0 0 0 0 -2.2282 1.2536 1.1093 N 0 0 0 0 0 0 -3.1395 1.0631 2.0919 N 0 0 0 0 0 0 -4.2831 0.9911 1.4078 C 0 0 0 0 0 0 -4.1865 1.1706 0.0533 N 0 0 0 0 0 0 2.0621 1.6033 -3.1770 C 0 0 0 0 0 0 3.0059 1.8808 -4.1338 C 0 0 0 0 0 0 3.5186 0.7162 -4.7767 C 0 0 0 0 0 0 2.9618 -0.4406 -4.3003 C 0 0 0 0 0 0 1.7958 -0.1219 -3.0480 S 0 0 0 0 0 0 2.1439 -1.2710 8.0006 H 0 0 0 0 0 0 1.9839 1.2129 7.9420 H 0 0 0 0 0 0 1.1001 2.3551 5.9332 H 0 0 0 0 0 0 0.5344 -1.4840 4.0251 H 0 0 0 0 0 0 1.4126 -2.6047 6.0305 H 0 0 0 0 0 0 0.2551 2.3328 3.7099 H 0 0 0 0 0 0 -0.3434 -0.3653 2.4192 H 0 0 0 0 0 0 1.6082 3.6723 -0.4580 H 0 0 0 0 0 0 3.0126 2.7402 -0.9233 H 0 0 0 0 0 0 -0.7167 2.6692 -3.1306 H 0 0 0 0 0 0 -2.7179 1.7916 -2.0271 H 0 0 0 0 0 0 -5.2271 0.8240 1.9062 H 0 0 0 0 0 0 3.3468 2.8728 -4.3930 H 0 0 0 0 0 0 4.2692 0.7687 -5.5525 H 0 0 0 0 0 0 3.1651 -1.4588 -4.5999 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 M END > ZINC02327554 > 9_S_22_11_8_10 > 11_S_13_19_9_12 > 16_R_26_18_15_17 > 21.2239 > 8.54759e-05 > 1 > 9_S_22_11_8_10 > 11_S_13_19_9_12 > 16_R_26_18_15_17 > 9_S_22_11_8_10 > 11_S_13_19_9_12 > 16_R_26_18_15_17 > ZINC02327554-1204 $$$$ ZINC02329763 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.5928 3.4994 3.7700 C 0 0 0 0 0 0 3.1659 2.6938 2.6814 O 0 0 0 0 0 0 4.1148 2.2696 1.7709 C 0 0 0 0 0 0 5.5010 2.5402 1.8908 C 0 0 0 0 0 0 6.4063 2.0700 0.9209 C 0 0 0 0 0 0 5.9391 1.3241 -0.1756 C 0 0 0 0 0 0 4.5657 1.0485 -0.3056 C 0 0 0 0 0 0 3.6503 1.5230 0.6642 C 0 0 0 0 0 0 2.2507 1.2947 0.6231 N 0 0 0 0 0 0 1.4727 0.7462 -0.3245 C 0 0 0 0 0 0 1.8863 0.2966 -1.3917 O 0 0 0 0 0 0 -0.0399 0.7047 -0.0273 C 0 0 2 0 0 0 -0.3163 -0.3200 -0.2832 H 0 0 0 0 0 0 -0.8120 1.6353 -1.0180 C 0 0 2 0 0 0 -0.1686 1.8732 -1.8673 H 0 0 0 0 0 0 -1.1072 2.9054 -0.3812 N 0 0 0 0 0 0 -1.1859 3.1646 0.9192 C 0 0 0 0 0 0 -1.5369 4.4061 1.2025 N 0 0 0 0 0 0 -1.6704 4.8940 -0.0709 C 0 0 0 0 0 0 -1.4216 4.0331 -1.0595 N 0 0 0 0 0 0 -0.9057 2.1539 1.8242 N 0 0 0 0 0 0 -0.4341 0.8972 1.4562 C 0 0 0 0 0 0 -0.3528 -0.1011 2.3520 C 0 0 0 0 0 0 -2.0469 0.9872 -1.5805 C 0 0 0 0 0 0 -2.2374 0.5403 -2.8636 C 0 0 0 0 0 0 -3.5242 -0.0362 -3.0737 C 0 0 0 0 0 0 -4.3009 -0.0245 -1.9454 C 0 0 0 0 0 0 -3.4644 0.6973 -0.5994 S 0 0 0 0 0 0 2.7285 3.7737 4.3747 H 0 0 0 0 0 0 4.2886 2.9614 4.4151 H 0 0 0 0 0 0 4.0590 4.4232 3.4243 H 0 0 0 0 0 0 5.8977 3.1063 2.7189 H 0 0 0 0 0 0 7.4615 2.2805 1.0192 H 0 0 0 0 0 0 6.6327 0.9603 -0.9200 H 0 0 0 0 0 0 4.2422 0.4690 -1.1564 H 0 0 0 0 0 0 1.7615 1.6377 1.4386 H 0 0 0 0 0 0 -1.9589 5.9152 -0.2744 H 0 0 0 0 0 0 -1.1095 2.3674 2.7893 H 0 0 0 0 0 0 0.0029 -1.0811 2.0638 H 0 0 0 0 0 0 -0.6408 0.0318 3.3851 H 0 0 0 0 0 0 -1.5015 0.6075 -3.6523 H 0 0 0 0 0 0 -3.8279 -0.4328 -4.0320 H 0 0 0 0 0 0 -5.3093 -0.3917 -1.8197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 M END > ZINC02329763 > 12_R_10_22_14_13 > 14_S_16_24_12_15 > 13.0643 > 0.000108555 > 1 > 12_R_10_22_14_13 > 14_S_16_24_12_15 > 12_R_10_22_14_13 > 14_S_16_24_12_15 > ZINC02329763-1205 $$$$ ZINC02329765 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.5296 1.8593 0.4912 C 0 0 0 0 0 0 -0.1804 1.1670 0.3390 C 0 0 0 0 0 0 0.0152 -0.1517 0.0430 C 0 0 0 0 0 0 1.4298 -0.7247 -0.1412 C 0 0 1 0 0 0 1.4919 -1.0905 -1.1671 H 0 0 0 0 0 0 2.4244 0.3308 -0.0156 N 0 0 0 0 0 0 2.2106 1.6098 0.2799 C 0 0 0 0 0 0 3.3063 2.3463 0.3221 N 0 0 0 0 0 0 4.2304 1.3828 0.0111 C 0 0 0 0 0 0 3.7518 0.1575 -0.2159 N 0 0 0 0 0 0 0.9052 2.0268 0.4912 N 0 0 0 0 0 0 1.7067 -1.8614 0.8039 C 0 0 0 0 0 0 1.9830 -3.1661 0.4827 C 0 0 0 0 0 0 2.1818 -3.9953 1.6251 C 0 0 0 0 0 0 2.0554 -3.3113 2.8054 C 0 0 0 0 0 0 1.6909 -1.6300 2.5362 S 0 0 0 0 0 0 -1.0995 -1.0702 -0.1771 C 0 0 0 0 0 0 -1.2669 -1.7021 -1.2188 O 0 0 0 0 0 0 -1.8836 -1.1689 0.9092 N 0 0 0 0 0 0 -3.0715 -1.9101 1.1353 C 0 0 0 0 0 0 -3.5876 -2.8828 0.2457 C 0 0 0 0 0 0 -4.7723 -3.5721 0.5626 C 0 0 0 0 0 0 -5.4453 -3.2981 1.7663 C 0 0 0 0 0 0 -4.9335 -2.3358 2.6569 C 0 0 0 0 0 0 -3.7407 -1.6346 2.3493 C 0 0 0 0 0 0 -3.1758 -0.6779 3.1709 O 0 0 0 0 0 0 -3.8188 -0.3864 4.4029 C 0 0 0 0 0 0 -2.0389 1.5282 1.3970 H 0 0 0 0 0 0 -1.4273 2.9436 0.5512 H 0 0 0 0 0 0 -2.1734 1.6413 -0.3625 H 0 0 0 0 0 0 5.2877 1.5943 -0.0591 H 0 0 0 0 0 0 0.7741 3.0069 0.6913 H 0 0 0 0 0 0 2.0449 -3.5502 -0.5255 H 0 0 0 0 0 0 2.4070 -5.0487 1.5393 H 0 0 0 0 0 0 2.1564 -3.6874 3.8133 H 0 0 0 0 0 0 -1.6156 -0.5887 1.6901 H 0 0 0 0 0 0 -3.0930 -3.1232 -0.6827 H 0 0 0 0 0 0 -5.1617 -4.3130 -0.1208 H 0 0 0 0 0 0 -6.3549 -3.8287 2.0080 H 0 0 0 0 0 0 -5.4769 -2.1549 3.5710 H 0 0 0 0 0 0 -3.2507 0.3781 4.9329 H 0 0 0 0 0 0 -4.8258 0.0023 4.2450 H 0 0 0 0 0 0 -3.8663 -1.2661 5.0461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02329765 > 4_R_6_12_3_5 > 20.7222 > 8.83359e-05 > 1 > 4_R_6_12_3_5 > 4_R_6_12_3_5 > ZINC02329765-1206 $$$$ ZINC02331296 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.7721 1.4700 1.4689 C 0 0 0 0 0 0 1.6519 2.0515 0.6313 C 0 0 0 0 0 0 0.9732 1.2436 -0.3038 C 0 0 0 0 0 0 -0.0728 1.7841 -1.0760 C 0 0 0 0 0 0 -0.4391 3.1352 -0.9200 C 0 0 0 0 0 0 0.2428 3.9546 0.0061 C 0 0 0 0 0 0 1.2845 3.4047 0.7832 C 0 0 0 0 0 0 -0.1203 5.3601 0.1723 C 0 0 0 0 0 0 -0.3271 5.9003 1.3781 N 0 0 0 0 0 0 -0.6594 7.2154 1.1562 N 0 0 0 0 0 0 -0.6182 7.3735 -0.1658 C 0 0 0 0 0 0 -0.2735 6.2541 -0.8313 N 0 0 0 0 0 0 -0.1036 6.0710 -2.2643 C 0 0 0 0 0 0 -0.9683 8.8877 -1.0026 S 0 0 0 0 0 0 -1.4900 9.8975 0.4297 C 0 0 0 0 0 0 -1.9115 11.3269 0.0875 C 0 0 0 0 0 0 -2.4542 12.0096 0.9520 O 0 0 0 0 0 0 -1.6583 11.7442 -1.1656 N 0 0 0 0 0 0 -1.9240 12.9954 -1.7850 C 0 0 0 0 0 0 -1.8497 13.0444 -3.1941 C 0 0 0 0 0 0 -2.0861 14.2511 -3.8811 C 0 0 0 0 0 0 -2.3923 15.4219 -3.1648 C 0 0 0 0 0 0 -2.4589 15.3867 -1.7606 C 0 0 0 0 0 0 -2.2231 14.1816 -1.0702 C 0 0 0 0 0 0 -2.6181 16.5804 -3.8263 F 0 0 0 0 0 0 3.7278 1.5947 0.9593 H 0 0 0 0 0 0 2.8317 1.9669 2.4378 H 0 0 0 0 0 0 2.6137 0.4060 1.6477 H 0 0 0 0 0 0 1.2475 0.2054 -0.4278 H 0 0 0 0 0 0 -0.5973 1.1595 -1.7846 H 0 0 0 0 0 0 -1.2506 3.5395 -1.5070 H 0 0 0 0 0 0 1.7981 4.0307 1.4998 H 0 0 0 0 0 0 -1.0679 5.8502 -2.7220 H 0 0 0 0 0 0 0.3070 6.9748 -2.7145 H 0 0 0 0 0 0 0.5879 5.2524 -2.4640 H 0 0 0 0 0 0 -2.3262 9.4057 0.9284 H 0 0 0 0 0 0 -0.6745 9.9493 1.1520 H 0 0 0 0 0 0 -1.2626 11.0251 -1.7539 H 0 0 0 0 0 0 -1.6164 12.1564 -3.7630 H 0 0 0 0 0 0 -2.0336 14.2840 -4.9591 H 0 0 0 0 0 0 -2.6893 16.2881 -1.2125 H 0 0 0 0 0 0 -2.2717 14.1972 0.0081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02331296 > -4.67686 > 0.000102023 > 1 > ZINC02331296-1207 $$$$ ZINC02334868 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 4.2754 2.7400 -4.4614 C 0 0 0 0 0 0 3.8722 1.6846 -3.4130 C 0 0 0 0 0 0 2.3339 1.6483 -3.2196 C 0 0 0 0 0 0 1.7860 2.8354 -2.4272 C 0 0 0 0 0 0 0.7559 3.4125 -2.7708 O 0 0 0 0 0 0 2.5559 3.2660 -1.1691 C 0 0 1 0 0 0 2.7230 4.3352 -1.3016 H 0 0 0 0 0 0 1.7380 3.0990 0.1394 C 0 0 2 0 0 0 0.9494 3.8526 0.1421 H 0 0 0 0 0 0 2.6149 3.3883 1.2574 N 0 0 0 0 0 0 3.9442 3.2436 1.2983 C 0 0 0 0 0 0 4.4863 3.5045 2.4782 N 0 0 0 0 0 0 3.3338 3.8216 3.1370 C 0 0 0 0 0 0 2.1806 3.7792 2.4796 N 0 0 0 0 0 0 3.3631 4.2908 4.8319 S 0 0 0 0 0 0 5.1013 4.1823 5.3319 C 0 0 0 0 0 0 5.2391 4.5642 6.7930 C 0 0 0 0 0 0 5.4794 5.9062 7.1555 C 0 0 0 0 0 0 5.6051 6.2608 8.5130 C 0 0 0 0 0 0 5.4878 5.2755 9.5125 C 0 0 0 0 0 0 5.2416 3.9358 9.1544 C 0 0 0 0 0 0 5.1159 3.5808 7.7971 C 0 0 0 0 0 0 4.6130 2.8502 0.1459 N 0 0 0 0 0 0 3.9743 2.6654 -1.0787 C 0 0 0 0 0 0 4.5631 2.0064 -2.0945 C 0 0 0 0 0 0 1.0991 1.7478 0.2878 C 0 0 0 0 0 0 -0.1996 1.3225 0.3368 C 0 0 0 0 0 0 -0.1549 -0.0924 0.4762 C 0 0 0 0 0 0 1.1689 -0.4273 0.5019 C 0 0 0 0 0 0 1.9464 0.6826 0.3856 O 0 0 0 0 0 0 4.3304 0.2968 -3.8974 C 0 0 0 0 0 0 5.3536 2.7468 -4.6265 H 0 0 0 0 0 0 3.7993 2.5464 -5.4235 H 0 0 0 0 0 0 3.9897 3.7469 -4.1543 H 0 0 0 0 0 0 1.8252 1.5971 -4.1824 H 0 0 0 0 0 0 2.0499 0.7502 -2.6702 H 0 0 0 0 0 0 5.4642 3.1669 5.1694 H 0 0 0 0 0 0 5.7022 4.8444 4.7077 H 0 0 0 0 0 0 5.5623 6.6678 6.3936 H 0 0 0 0 0 0 5.7874 7.2896 8.7876 H 0 0 0 0 0 0 5.5814 5.5481 10.5537 H 0 0 0 0 0 0 5.1449 3.1808 9.9210 H 0 0 0 0 0 0 4.9187 2.5529 7.5285 H 0 0 0 0 0 0 5.5860 2.6074 0.2587 H 0 0 0 0 0 0 5.5636 1.6140 -1.9729 H 0 0 0 0 0 0 -1.0739 1.9550 0.2774 H 0 0 0 0 0 0 -0.9865 -0.7782 0.5499 H 0 0 0 0 0 0 1.7058 -1.3607 0.5933 H 0 0 0 0 0 0 4.0915 -0.4790 -3.1685 H 0 0 0 0 0 0 3.8452 0.0236 -4.8355 H 0 0 0 0 0 0 5.4075 0.2648 -4.0674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 25 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 26 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 25 45 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02334868 > 6_S_4_24_8_7 > 8_S_10_26_6_9 > 13.0788 > 0.000103472 > 1 > 6_S_4_24_8_7 > 8_S_10_26_6_9 > 6_S_4_24_8_7 > 8_S_10_26_6_9 > ZINC02334868-1208 $$$$ ZINC02337125 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.8213 3.8334 0.0537 C 0 0 0 0 0 0 -2.3459 4.1067 0.0404 C 0 0 0 0 0 0 -1.7408 5.3379 0.0545 C 0 0 0 0 0 0 -0.3323 5.1860 0.0345 N 0 0 0 0 0 0 -0.0459 3.8108 0.0070 C 0 0 0 0 0 0 -1.3034 3.1345 0.0106 C 0 0 0 0 0 0 -1.3048 1.7197 -0.0142 C 0 0 0 0 0 0 -0.1066 0.9843 -0.0418 C 0 0 0 0 0 0 1.1255 1.6564 -0.0451 C 0 0 0 0 0 0 1.1586 3.0620 -0.0209 C 0 0 0 0 0 0 0.5897 6.3193 0.0430 C 0 0 0 0 0 0 0.1494 7.4691 0.0685 O 0 0 0 0 0 0 2.0990 6.0852 0.0205 C 0 0 0 0 0 0 3.1195 7.5957 0.0344 S 0 0 0 0 0 0 4.6999 6.8364 0.0020 C 0 0 0 0 0 0 5.8171 7.5652 0.0009 N 0 0 0 0 0 0 5.8883 8.5668 0.0178 H 0 0 0 0 0 0 6.8052 6.6566 -0.0268 C 0 0 0 0 0 0 6.3170 5.4083 -0.0423 N 0 0 0 0 0 0 4.9406 5.5258 -0.0235 N 0 0 0 0 0 0 8.2342 6.9812 -0.0385 C 0 0 0 0 0 0 8.6720 8.3266 -0.0318 C 0 0 0 0 0 0 10.0479 8.6306 -0.0427 C 0 0 0 0 0 0 10.9995 7.5937 -0.0603 C 0 0 0 0 0 0 10.5747 6.2520 -0.0670 C 0 0 0 0 0 0 9.1992 5.9481 -0.0561 C 0 0 0 0 0 0 -2.4848 6.6472 0.0866 C 0 0 0 0 0 0 -4.2900 4.2446 0.9480 H 0 0 0 0 0 0 -4.3116 4.2756 -0.8138 H 0 0 0 0 0 0 -4.0359 2.7653 0.0376 H 0 0 0 0 0 0 -2.2476 1.1947 -0.0118 H 0 0 0 0 0 0 -0.1333 -0.0967 -0.0604 H 0 0 0 0 0 0 2.0484 1.0925 -0.0663 H 0 0 0 0 0 0 2.1333 3.5177 -0.0249 H 0 0 0 0 0 0 2.3662 5.4929 0.8953 H 0 0 0 0 0 0 2.3445 5.5240 -0.8807 H 0 0 0 0 0 0 7.9623 9.1392 -0.0187 H 0 0 0 0 0 0 10.3752 9.6606 -0.0377 H 0 0 0 0 0 0 12.0549 7.8264 -0.0687 H 0 0 0 0 0 0 11.3028 5.4535 -0.0805 H 0 0 0 0 0 0 8.8855 4.9135 -0.0614 H 0 0 0 0 0 0 -2.2344 7.2216 0.9789 H 0 0 0 0 0 0 -2.2562 7.2526 -0.7910 H 0 0 0 0 0 0 -3.5642 6.5023 0.0973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02337125 > -2.62259 > 0.000103645 > 1 > ZINC02337125-1209 $$$$ ZINC02338328 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.1219 -4.0522 -2.7099 C 0 0 0 0 0 0 1.2468 -3.5850 -1.2725 C 0 0 0 0 0 0 1.6488 -4.4877 -0.2647 C 0 0 0 0 0 0 1.7627 -4.0377 1.0685 C 0 0 0 0 0 0 1.4763 -2.6868 1.3626 C 0 0 0 0 0 0 1.1168 -1.8389 0.3655 N 0 3 0 0 0 0 0.9762 -2.2440 -0.9221 C 0 0 0 0 0 0 0.7894 -0.4685 0.6878 C 0 0 0 0 0 0 1.6879 0.3795 1.4101 C 0 0 0 0 0 0 1.3247 1.6186 1.8025 N 0 0 0 0 0 0 0.0963 2.0693 1.4500 C 0 0 0 0 0 0 -0.3156 3.3623 1.8247 C 0 0 0 0 0 0 -1.5850 3.8497 1.4597 C 0 0 0 0 0 0 -2.4569 3.0391 0.7113 C 0 0 0 0 0 0 -2.0574 1.7433 0.3320 C 0 0 0 0 0 0 -0.7911 1.2438 0.6915 C 0 0 0 0 0 0 -0.4345 -0.0102 0.3238 N 0 0 0 0 0 0 2.9457 0.0722 1.7580 N 0 0 0 0 0 0 4.1445 -0.6509 0.7611 S 0 0 0 0 0 0 4.4123 -1.9399 1.4083 O 0 0 0 0 0 0 3.5693 -0.5890 -0.5900 O 0 0 0 0 0 0 5.5477 0.4511 0.9127 C 0 0 0 0 0 0 5.6446 1.5740 0.0673 C 0 0 0 0 0 0 6.7397 2.4521 0.2015 C 0 0 0 0 0 0 7.7269 2.2056 1.1773 C 0 0 0 0 0 0 7.6227 1.0811 2.0211 C 0 0 0 0 0 0 6.5295 0.1998 1.8914 C 0 0 0 0 0 0 9.0613 3.2825 1.3406 Cl 0 0 0 0 0 0 2.2071 -4.9854 2.1657 C 0 0 0 0 0 0 0.6607 -5.0399 -2.7571 H 0 0 0 0 0 0 0.5104 -3.3701 -3.3021 H 0 0 0 0 0 0 2.1066 -4.1166 -3.1750 H 0 0 0 0 0 0 1.8723 -5.5177 -0.5147 H 0 0 0 0 0 0 1.5427 -2.2713 2.3578 H 0 0 0 0 0 0 0.6713 -1.4897 -1.6340 H 0 0 0 0 0 0 0.3499 3.9914 2.3982 H 0 0 0 0 0 0 -1.8906 4.8466 1.7531 H 0 0 0 0 0 0 -3.4337 3.4133 0.4299 H 0 0 0 0 0 0 -2.7374 1.1289 -0.2402 H 0 0 0 0 0 0 3.3478 0.7723 2.3674 H 0 0 0 0 0 0 4.8877 1.7567 -0.6819 H 0 0 0 0 0 0 6.8290 3.3153 -0.4432 H 0 0 0 0 0 0 8.3856 0.8973 2.7648 H 0 0 0 0 0 0 6.4479 -0.6665 2.5327 H 0 0 0 0 0 0 1.6525 -4.8081 3.0880 H 0 0 0 0 0 0 2.0509 -6.0261 1.8777 H 0 0 0 0 0 0 3.2694 -4.8490 2.3741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M CHG 1 6 1 M END > ZINC02338328 > 44.5443 > 0.000109922 > 1 > ZINC02338328-1210 $$$$ ZINC02347531 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -12.2242 0.6325 2.5958 C 0 0 0 0 0 0 -11.5493 -0.2323 1.7046 C 0 0 0 0 0 0 -10.2015 0.0046 1.3560 C 0 0 0 0 0 0 -9.5347 1.1230 1.9029 C 0 0 0 0 0 0 -10.2138 1.9597 2.7864 C 0 0 0 0 0 0 -11.5548 1.7435 3.1499 C 0 0 0 0 0 0 -9.3241 3.0576 3.2619 C 0 0 0 0 0 0 -8.0111 2.7024 2.5440 C 0 0 0 0 0 0 -8.2506 1.5125 1.7072 N 0 0 0 0 0 0 -7.2813 1.0964 0.7869 C 0 0 0 0 0 0 -7.5755 0.3786 -0.2522 N 0 0 0 0 0 0 -6.6076 0.0510 -1.1987 C 0 0 0 0 0 0 -6.8029 -0.7130 -2.1388 O 0 0 0 0 0 0 -5.2226 0.7034 -1.0804 C 0 0 0 0 0 0 -4.8579 0.9128 0.3946 C 0 0 2 0 0 0 -4.6520 -0.0523 0.8611 H 0 0 0 0 0 0 -5.9902 1.4984 1.0768 N 0 0 0 0 0 0 -3.6299 1.8034 0.5605 C 0 0 0 0 0 0 -3.7532 2.8615 1.1795 O 0 0 0 0 0 0 -2.4799 1.3404 0.0425 N 0 0 0 0 0 0 -1.1918 1.9420 0.0241 C 0 0 0 0 0 0 -0.2555 1.4297 -0.9005 C 0 0 0 0 0 0 1.0465 1.9623 -0.9700 C 0 0 0 0 0 0 1.4278 3.0079 -0.1097 C 0 0 0 0 0 0 0.5066 3.5179 0.8230 C 0 0 0 0 0 0 -0.7963 2.9876 0.8948 C 0 0 0 0 0 0 3.0223 3.6582 -0.1947 Cl 0 0 0 0 0 0 -13.2556 0.4398 2.8537 H 0 0 0 0 0 0 -12.0655 -1.0825 1.2831 H 0 0 0 0 0 0 -9.7007 -0.6674 0.6737 H 0 0 0 0 0 0 -12.0612 2.4074 3.8351 H 0 0 0 0 0 0 -9.2222 3.0370 4.3472 H 0 0 0 0 0 0 -9.7134 4.0272 2.9501 H 0 0 0 0 0 0 -7.2332 2.4864 3.2770 H 0 0 0 0 0 0 -7.6755 3.5390 1.9291 H 0 0 0 0 0 0 -5.2517 1.6511 -1.6201 H 0 0 0 0 0 0 -4.4895 0.0711 -1.5819 H 0 0 0 0 0 0 -5.7182 2.2114 1.7433 H 0 0 0 0 0 0 -2.5549 0.4680 -0.4566 H 0 0 0 0 0 0 -0.5251 0.6276 -1.5721 H 0 0 0 0 0 0 1.7562 1.5699 -1.6836 H 0 0 0 0 0 0 0.8013 4.3170 1.4872 H 0 0 0 0 0 0 -1.4684 3.3979 1.6329 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02347531 > 15_S_17_18_14_16 > -48.2167 > 0.000113773 > 1 > 15_S_17_18_14_16 > 15_S_17_18_14_16 > ZINC02347531-1211 $$$$ ZINC02347533 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 13.7561 0.0603 -0.1068 C 0 0 0 0 0 0 12.9755 -0.6243 -1.0657 C 0 0 0 0 0 0 11.5690 -0.6687 -0.9479 C 0 0 0 0 0 0 10.9489 -0.0261 0.1461 C 0 0 0 0 0 0 11.7340 0.6507 1.0773 C 0 0 0 0 0 0 13.1356 0.7104 0.9803 C 0 0 0 0 0 0 10.8825 1.2740 2.1309 C 0 0 0 0 0 0 9.4779 0.8810 1.6429 C 0 0 0 0 0 0 9.6255 0.0590 0.4281 N 0 0 0 0 0 0 8.5158 -0.6095 -0.1014 C 0 0 0 0 0 0 8.6324 -1.6735 -0.8331 N 0 0 0 0 0 0 7.5208 -2.2588 -1.4346 C 0 0 0 0 0 0 7.5562 -3.3222 -2.0456 O 0 0 0 0 0 0 6.1786 -1.5163 -1.3633 C 0 0 0 0 0 0 6.0592 -0.7557 -0.0371 C 0 0 1 0 0 0 5.9159 -1.4644 0.7805 H 0 0 0 0 0 0 7.2930 -0.0434 0.2090 N 0 0 0 0 0 0 4.8892 0.2227 -0.0501 C 0 0 0 0 0 0 5.1309 1.4272 0.0440 O 0 0 0 0 0 0 3.6591 -0.3148 -0.0975 N 0 0 0 0 0 0 2.3965 0.3371 -0.1347 C 0 0 0 0 0 0 2.2218 1.6894 -0.5195 C 0 0 0 0 0 0 0.9341 2.2594 -0.5484 C 0 0 0 0 0 0 -0.1893 1.4867 -0.2026 C 0 0 0 0 0 0 -0.0253 0.1397 0.1686 C 0 0 0 0 0 0 1.2610 -0.4333 0.1983 C 0 0 0 0 0 0 -1.7646 2.1866 -0.2385 Cl 0 0 0 0 0 0 14.8315 0.0860 -0.2088 H 0 0 0 0 0 0 13.4551 -1.1205 -1.8968 H 0 0 0 0 0 0 10.9871 -1.1965 -1.6899 H 0 0 0 0 0 0 13.7237 1.2395 1.7157 H 0 0 0 0 0 0 11.1115 0.8494 3.1087 H 0 0 0 0 0 0 11.0242 2.3547 2.1598 H 0 0 0 0 0 0 8.8987 1.7765 1.4160 H 0 0 0 0 0 0 8.9474 0.3228 2.4159 H 0 0 0 0 0 0 5.3674 -2.2356 -1.4784 H 0 0 0 0 0 0 6.1271 -0.8375 -2.2159 H 0 0 0 0 0 0 7.1391 0.9237 0.4745 H 0 0 0 0 0 0 3.6261 -1.3218 -0.0734 H 0 0 0 0 0 0 3.0577 2.3102 -0.8052 H 0 0 0 0 0 0 0.8073 3.2917 -0.8398 H 0 0 0 0 0 0 -0.8898 -0.4528 0.4299 H 0 0 0 0 0 0 1.3622 -1.4695 0.4865 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02347533 > 15_R_17_18_14_16 > -48.3734 > 5.6936e-05 > 1 > 15_R_17_18_14_16 > 15_R_17_18_14_16 > ZINC02347533-1212 $$$$ ZINC02348536 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.7866 6.4210 -0.9505 C 0 0 0 0 0 0 -4.5698 5.6573 -0.5101 C 0 0 0 0 0 0 -3.2868 6.3764 -0.3352 C 0 0 0 0 0 0 -3.2026 7.5768 -0.6074 O 0 0 0 0 0 0 -2.1451 5.5727 0.1756 C 0 0 0 0 0 0 -2.3443 4.2467 0.4148 C 0 0 0 0 0 0 -3.5861 3.6175 0.1075 N 0 0 0 0 0 0 -4.6550 4.3847 -0.2983 N 0 0 0 0 0 0 -3.7770 2.2089 0.0038 C 0 0 0 0 0 0 -2.8503 1.3981 -0.6902 C 0 0 0 0 0 0 -3.0614 0.0092 -0.7954 C 0 0 0 0 0 0 -4.2042 -0.5755 -0.2185 C 0 0 0 0 0 0 -5.1402 0.2278 0.4584 C 0 0 0 0 0 0 -4.9304 1.6168 0.5637 C 0 0 0 0 0 0 -4.4051 -1.9096 -0.3212 F 0 0 0 0 0 0 -1.2724 3.5138 0.9485 N 0 0 0 0 0 0 -1.2878 2.7519 2.0528 C 0 0 0 0 0 0 -2.2886 2.5163 2.7277 O 0 0 0 0 0 0 0.0304 2.2171 2.4411 C 0 0 0 0 0 0 0.3910 1.4077 3.4833 C 0 0 0 0 0 0 1.7968 1.2111 3.3801 C 0 0 0 0 0 0 2.1954 1.9165 2.2804 C 0 0 0 0 0 0 1.1323 2.5352 1.6956 O 0 0 0 0 0 0 -0.8671 6.2449 0.5036 C 0 0 0 0 0 0 -0.4447 6.3574 1.8473 C 0 0 0 0 0 0 0.7797 6.9825 2.1522 C 0 0 0 0 0 0 1.5805 7.5055 1.1184 C 0 0 0 0 0 0 1.1553 7.4078 -0.2209 C 0 0 0 0 0 0 -0.0675 6.7804 -0.5291 C 0 0 0 0 0 0 -5.6196 6.8823 -1.9239 H 0 0 0 0 0 0 -6.6586 5.7715 -1.0307 H 0 0 0 0 0 0 -6.0213 7.2128 -0.2389 H 0 0 0 0 0 0 -1.9789 1.8387 -1.1493 H 0 0 0 0 0 0 -2.3518 -0.6114 -1.3213 H 0 0 0 0 0 0 -6.0174 -0.2230 0.8973 H 0 0 0 0 0 0 -5.6477 2.2311 1.0877 H 0 0 0 0 0 0 -0.3491 3.7391 0.6082 H 0 0 0 0 0 0 -0.2873 1.0113 4.2257 H 0 0 0 0 0 0 2.4347 0.6279 4.0290 H 0 0 0 0 0 0 3.1495 2.0774 1.7981 H 0 0 0 0 0 0 -1.0580 5.9646 2.6466 H 0 0 0 0 0 0 1.1016 7.0663 3.1803 H 0 0 0 0 0 0 2.5171 7.9906 1.3536 H 0 0 0 0 0 0 1.7645 7.8201 -1.0123 H 0 0 0 0 0 0 -0.3917 6.7172 -1.5583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC02348536 > 40.72 > 4.69381e-05 > 1 > ZINC02348536-1213 $$$$ ZINC02348559 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 5.6186 -0.9885 1.5178 C 0 0 0 0 0 0 4.7676 0.0050 0.7047 C 0 0 0 0 0 0 4.7677 1.3746 1.4494 C 0 0 0 0 0 0 3.5773 2.3034 1.1566 C 0 0 0 0 0 0 3.5162 3.4171 1.6718 O 0 0 0 0 0 0 2.4785 1.7887 0.2046 C 0 0 2 0 0 0 2.9029 1.8833 -0.7952 H 0 0 0 0 0 0 1.1815 2.6399 0.2374 C 0 0 1 0 0 0 1.1602 3.2546 1.1390 H 0 0 0 0 0 0 -0.1187 0.4848 0.3813 C 0 0 0 0 0 0 1.0118 -0.2530 0.4258 N 0 0 0 0 0 0 2.2922 0.2879 0.4228 C 0 0 0 0 0 0 3.3469 -0.5316 0.5860 C 0 0 0 0 0 0 -1.3129 -0.1564 0.4040 N 0 0 0 0 0 0 -2.5699 0.4410 0.3452 C 0 0 0 0 0 0 -2.8788 1.7406 0.2664 N 0 0 0 0 0 0 -4.2638 1.7100 0.2345 C 0 0 0 0 0 0 -5.2352 2.7284 0.1536 C 0 0 0 0 0 0 -6.6084 2.3928 0.1398 C 0 0 0 0 0 0 -7.0229 1.0429 0.2065 C 0 0 0 0 0 0 -6.0662 0.0100 0.2877 C 0 0 0 0 0 0 -4.7087 0.3657 0.2998 C 0 0 0 0 0 0 -3.5958 -0.4549 0.3721 O 0 0 0 0 0 0 1.1200 3.5870 -0.9508 C 0 0 0 0 0 0 1.6221 4.9003 -0.8246 C 0 0 0 0 0 0 1.5806 5.7845 -1.9209 C 0 0 0 0 0 0 1.0401 5.3597 -3.1502 C 0 0 0 0 0 0 0.5447 4.0499 -3.2838 C 0 0 0 0 0 0 0.5865 3.1655 -2.1903 C 0 0 0 0 0 0 0.0290 3.6325 -4.4621 F 0 0 0 0 0 0 5.3824 0.1400 -0.7032 C 0 0 0 0 0 0 5.6789 -1.9636 1.0316 H 0 0 0 0 0 0 6.6417 -0.6280 1.6387 H 0 0 0 0 0 0 5.2131 -1.1472 2.5182 H 0 0 0 0 0 0 4.7538 1.2022 2.5262 H 0 0 0 0 0 0 5.6931 1.9165 1.2499 H 0 0 0 0 0 0 0.8605 -1.2494 0.5024 H 0 0 0 0 0 0 3.2188 -1.5984 0.7174 H 0 0 0 0 0 0 -1.4124 -1.1600 0.4541 H 0 0 0 0 0 0 -4.9311 3.7638 0.1010 H 0 0 0 0 0 0 -7.3532 3.1767 0.0769 H 0 0 0 0 0 0 -8.0798 0.8044 0.1944 H 0 0 0 0 0 0 -6.3725 -1.0250 0.3386 H 0 0 0 0 0 0 2.0460 5.2393 0.1120 H 0 0 0 0 0 0 1.9650 6.7902 -1.8212 H 0 0 0 0 0 0 1.0067 6.0348 -3.9934 H 0 0 0 0 0 0 0.2059 2.1647 -2.3246 H 0 0 0 0 0 0 4.8382 0.8423 -1.3342 H 0 0 0 0 0 0 6.4140 0.4928 -0.6509 H 0 0 0 0 0 0 5.4003 -0.8179 -1.2255 H 0 0 0 0 0 0 -0.0395 1.8262 0.3190 N 0 3 0 0 0 0 -0.9126 2.3543 0.2886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 51 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 51 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02348559 > 6_R_4_12_8_7 > 8_S_51_24_6_9 > 47.359 > 0.000135054 > 1 > 6_R_4_12_8_7 > 8_S_51_24_6_9 > 6_R_4_12_8_7 > 8_S_51_24_6_9 > ZINC02348559-1214 $$$$ ZINC02349139 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 1.4767 4.2711 3.0742 C 0 0 0 0 0 0 0.2064 3.6845 2.4336 C 0 0 0 0 0 0 -0.0413 4.0321 0.9374 C 0 0 1 0 0 0 1.1347 3.5425 0.0388 C 0 0 0 0 0 0 1.1862 2.0379 -0.0791 C 0 0 0 0 0 0 2.4193 1.3546 -0.0649 C 0 0 0 0 0 0 2.4398 -0.0520 -0.0510 C 0 0 0 0 0 0 1.2290 -0.7677 -0.0153 C 0 0 0 0 0 0 0.0023 -0.0761 -0.0320 C 0 0 0 0 0 0 -0.0308 1.3334 -0.1339 C 0 0 0 0 0 0 -1.2979 2.0970 -0.1074 C 0 0 0 0 0 0 -1.3617 3.3239 0.4951 C 0 0 0 0 0 0 -2.6774 3.9830 0.7318 C 0 0 0 0 0 0 -2.8028 5.0391 1.3542 O 0 0 0 0 0 0 -3.7836 3.3439 0.2584 N 0 0 0 0 0 0 -3.6718 2.1979 -0.5691 C 0 0 0 0 0 0 -2.4689 1.6489 -0.7620 N 0 0 0 0 0 0 -2.7703 0.7578 -1.7455 C 0 0 0 0 0 0 -4.0784 0.6808 -2.0131 N 0 0 0 0 0 0 -4.6804 1.6401 -1.2377 N 0 0 0 0 0 0 -1.5718 -0.1667 -2.7493 S 0 0 0 0 0 0 -5.1268 3.7942 0.6693 C 0 0 0 0 0 0 -5.4578 3.4106 2.1036 C 0 0 0 0 0 0 -5.8248 2.0817 2.4029 C 0 0 0 0 0 0 -6.1196 1.7106 3.7291 C 0 0 0 0 0 0 -6.0453 2.6661 4.7611 C 0 0 0 0 0 0 -5.6761 3.9928 4.4661 C 0 0 0 0 0 0 -5.3832 4.3649 3.1399 C 0 0 0 0 0 0 -0.0598 5.5738 0.7485 C 0 0 0 0 0 0 1.4971 5.3592 3.0190 H 0 0 0 0 0 0 1.5229 4.0044 4.1303 H 0 0 0 0 0 0 2.3847 3.8868 2.6111 H 0 0 0 0 0 0 -0.6494 4.0227 3.0206 H 0 0 0 0 0 0 0.2311 2.6010 2.5597 H 0 0 0 0 0 0 2.0944 3.9241 0.3869 H 0 0 0 0 0 0 1.0144 3.9327 -0.9732 H 0 0 0 0 0 0 3.3500 1.9033 -0.0366 H 0 0 0 0 0 0 3.3826 -0.5800 -0.0311 H 0 0 0 0 0 0 1.2414 -1.8471 0.0384 H 0 0 0 0 0 0 -0.9162 -0.6419 0.0346 H 0 0 0 0 0 0 -0.4964 0.1672 -2.0278 H 0 0 0 0 0 0 -5.2017 4.8774 0.5574 H 0 0 0 0 0 0 -5.9126 3.4056 0.0220 H 0 0 0 0 0 0 -5.8858 1.3441 1.6146 H 0 0 0 0 0 0 -6.4041 0.6930 3.9542 H 0 0 0 0 0 0 -6.2710 2.3817 5.7786 H 0 0 0 0 0 0 -5.6146 4.7260 5.2572 H 0 0 0 0 0 0 -5.0884 5.3821 2.9223 H 0 0 0 0 0 0 -0.4833 5.8579 -0.2155 H 0 0 0 0 0 0 -0.6234 6.0867 1.5278 H 0 0 0 0 0 0 0.9445 5.9966 0.7889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02349139 > 3_S_12_4_2_29 > 31.8987 > 0.000122805 > 1 > 3_S_12_4_2_29 > 3_S_12_4_2_29 > ZINC02349139-1215 $$$$ ZINC02349141 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -2.9703 0.4526 3.2036 C 0 0 0 0 0 0 -3.1248 1.8077 2.4910 C 0 0 0 0 0 0 -3.5531 1.7617 0.9959 C 0 0 2 0 0 0 -2.5288 0.9610 0.1375 C 0 0 0 0 0 0 -1.2148 1.6863 -0.0205 C 0 0 0 0 0 0 0.0067 0.9844 0.0379 C 0 0 0 0 0 0 1.2224 1.6914 0.0068 C 0 0 0 0 0 0 1.2106 3.0970 -0.0496 C 0 0 0 0 0 0 -0.0148 3.7887 -0.1098 C 0 0 0 0 0 0 -1.2407 3.0868 -0.1615 C 0 0 0 0 0 0 -2.5496 3.7802 -0.1646 C 0 0 0 0 0 0 -3.6291 3.2330 0.4754 C 0 0 0 0 0 0 -4.8697 4.0318 0.6860 C 0 0 0 0 0 0 -5.8393 3.6217 1.3267 O 0 0 0 0 0 0 -4.8917 5.2901 0.1648 N 0 0 0 0 0 0 -3.8592 5.7476 -0.6920 C 0 0 0 0 0 0 -2.7733 4.9889 -0.8670 N 0 0 0 0 0 0 -2.1755 5.6681 -1.8836 C 0 0 0 0 0 0 -2.7823 6.8192 -2.1908 N 0 0 0 0 0 0 -3.9056 6.8731 -1.4053 N 0 0 0 0 0 0 -0.7822 5.0855 -2.8855 S 0 0 0 0 0 0 -5.9642 6.2276 0.5488 C 0 0 0 0 0 0 -5.8015 6.7533 1.9669 C 0 0 0 0 0 0 -6.5904 6.2426 3.0191 C 0 0 0 0 0 0 -6.4187 6.7264 4.3306 C 0 0 0 0 0 0 -5.4589 7.7226 4.5947 C 0 0 0 0 0 0 -4.6689 8.2336 3.5468 C 0 0 0 0 0 0 -4.8387 7.7489 2.2355 C 0 0 0 0 0 0 -4.8829 0.9720 0.8500 C 0 0 0 0 0 0 -3.8916 -0.1289 3.1800 H 0 0 0 0 0 0 -2.1730 -0.1500 2.7702 H 0 0 0 0 0 0 -2.7164 0.6060 4.2527 H 0 0 0 0 0 0 -2.1837 2.3515 2.5863 H 0 0 0 0 0 0 -3.8548 2.3964 3.0494 H 0 0 0 0 0 0 -2.9258 0.8107 -0.8679 H 0 0 0 0 0 0 -2.3599 -0.0384 0.5378 H 0 0 0 0 0 0 0.0165 -0.0920 0.1321 H 0 0 0 0 0 0 2.1611 1.1585 0.0581 H 0 0 0 0 0 0 2.1411 3.6461 -0.0371 H 0 0 0 0 0 0 -0.0034 4.8685 -0.1195 H 0 0 0 0 0 0 -0.7957 6.1342 -3.7132 H 0 0 0 0 0 0 -6.0333 7.0814 -0.1248 H 0 0 0 0 0 0 -6.9334 5.7346 0.4539 H 0 0 0 0 0 0 -7.3199 5.4686 2.8256 H 0 0 0 0 0 0 -7.0223 6.3298 5.1340 H 0 0 0 0 0 0 -5.3284 8.0936 5.6009 H 0 0 0 0 0 0 -3.9330 8.9985 3.7485 H 0 0 0 0 0 0 -4.2305 8.1466 1.4349 H 0 0 0 0 0 0 -4.7253 -0.1028 0.9442 H 0 0 0 0 0 0 -5.6114 1.2279 1.6192 H 0 0 0 0 0 0 -5.3471 1.1390 -0.1226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02349141 > 3_R_12_4_2_29 > 31.2036 > 8.59767e-05 > 1 > 3_R_12_4_2_29 > 3_R_12_4_2_29 > ZINC02349141-1216 $$$$ ZINC02351896 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.0507 7.9350 2.1053 C 0 0 0 0 0 0 -2.5798 7.3788 0.8395 N 0 0 0 0 0 0 -2.2045 8.2125 -0.1650 C 0 0 0 0 0 0 -2.2342 9.4412 -0.0785 O 0 0 0 0 0 0 -1.7499 7.5276 -1.4237 C 0 0 0 0 0 0 -1.3628 8.2819 -2.5539 C 0 0 0 0 0 0 -0.9532 7.6324 -3.7336 C 0 0 0 0 0 0 -0.9349 6.2267 -3.7893 C 0 0 0 0 0 0 -1.3208 5.4696 -2.6662 C 0 0 0 0 0 0 -1.7214 6.1116 -1.4701 C 0 0 0 0 0 0 -2.1342 5.3536 -0.2614 C 0 0 0 0 0 0 -2.5431 5.9962 0.7875 N 0 0 0 0 0 0 -2.1359 3.8835 -0.1565 C 0 0 0 0 0 0 -3.3173 3.2190 0.2260 C 0 0 0 0 0 0 -3.3097 1.8161 0.3459 C 0 0 0 0 0 0 -2.1293 1.0758 0.0773 C 0 0 0 0 0 0 -0.9552 1.7589 -0.3181 C 0 0 0 0 0 0 -0.9495 3.1706 -0.4118 C 0 0 0 0 0 0 0.1849 0.9531 -0.5698 N 0 0 0 0 0 0 1.2787 1.2211 -1.3020 C 0 0 0 0 0 0 1.4963 2.3019 -1.8473 O 0 0 0 0 0 0 2.2824 0.1382 -1.4102 C 0 0 0 0 0 0 3.5783 0.1857 -1.8564 C 0 0 0 0 0 0 4.2330 -1.0820 -1.8261 C 0 0 0 0 0 0 3.4244 -2.0876 -1.3632 C 0 0 0 0 0 0 1.8350 -1.4955 -0.9581 S 0 0 0 0 0 0 -2.0457 -0.2992 0.1774 O 0 0 0 0 0 0 -3.2126 -1.0187 0.5488 C 0 0 0 0 0 0 -3.9270 8.5644 1.9433 H 0 0 0 0 0 0 -3.3257 7.1573 2.8189 H 0 0 0 0 0 0 -2.2741 8.5490 2.5636 H 0 0 0 0 0 0 -1.3824 9.3624 -2.5146 H 0 0 0 0 0 0 -0.6563 8.2132 -4.5953 H 0 0 0 0 0 0 -0.6229 5.7258 -4.6944 H 0 0 0 0 0 0 -1.3007 4.3924 -2.7414 H 0 0 0 0 0 0 -4.2194 3.7773 0.4330 H 0 0 0 0 0 0 -4.2255 1.3324 0.6475 H 0 0 0 0 0 0 -0.0526 3.7131 -0.6722 H 0 0 0 0 0 0 0.1009 0.0039 -0.2381 H 0 0 0 0 0 0 4.0654 1.0876 -2.1993 H 0 0 0 0 0 0 5.2586 -1.2069 -2.1439 H 0 0 0 0 0 0 3.6601 -3.1355 -1.2400 H 0 0 0 0 0 0 -3.5572 -0.7337 1.5438 H 0 0 0 0 0 0 -4.0190 -0.8702 -0.1707 H 0 0 0 0 0 0 -2.9855 -2.0845 0.5725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02351896 > 40.4443 > 6.20361e-05 > 1 > ZINC02351896-1217 $$$$ ZINC02352828 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 3.7688 4.7922 4.1856 C 0 0 0 0 0 0 4.9721 4.1406 3.8454 C 0 0 0 0 0 0 5.2091 3.7513 2.5115 C 0 0 0 0 0 0 4.2409 4.0213 1.5239 C 0 0 0 0 0 0 3.0361 4.6697 1.8604 C 0 0 0 0 0 0 2.8009 5.0566 3.1950 C 0 0 0 0 0 0 4.5268 3.4899 -0.1611 S 0 0 0 0 0 0 5.9851 3.4602 -0.3788 O 0 0 0 0 0 0 3.6728 4.2889 -1.0560 O 0 0 0 0 0 0 3.9386 1.8216 -0.1485 C 0 0 0 0 0 0 2.5781 1.4471 0.0233 C 0 0 0 0 0 0 2.4408 0.0372 0.0275 C 0 0 0 0 0 0 1.2609 -0.6338 0.1698 N 0 0 0 0 0 0 0.1827 0.1736 0.3149 C 0 0 0 0 0 0 -1.0935 -0.4074 0.4659 C 0 0 0 0 0 0 -2.2435 0.3876 0.6225 C 0 0 0 0 0 0 -2.1271 1.7877 0.6297 C 0 0 0 0 0 0 -0.8615 2.3835 0.4807 C 0 0 0 0 0 0 0.3019 1.6020 0.3226 C 0 0 0 0 0 0 1.4989 2.2273 0.1835 N 0 0 0 0 0 0 3.7326 -0.4724 -0.1224 N 0 0 0 0 0 0 4.6087 0.6205 -0.2144 C 0 0 0 0 0 0 5.9925 0.4835 -0.3571 N 0 0 0 0 0 0 4.1027 -1.8866 -0.1756 C 0 0 0 0 0 0 3.5209 -2.6239 -1.3917 C 0 0 0 0 0 0 3.4040 -4.0751 -0.9304 C 0 0 0 0 0 0 2.9802 -3.9601 0.5343 C 0 0 0 0 0 0 3.6696 -2.6953 1.0651 C 0 0 0 0 0 0 3.5882 5.0916 5.2085 H 0 0 0 0 0 0 5.7134 3.9411 4.6060 H 0 0 0 0 0 0 6.1280 3.2526 2.2379 H 0 0 0 0 0 0 2.3009 4.8619 1.0913 H 0 0 0 0 0 0 1.8789 5.5557 3.4567 H 0 0 0 0 0 0 -1.1879 -1.4833 0.4604 H 0 0 0 0 0 0 -3.2121 -0.0780 0.7354 H 0 0 0 0 0 0 -3.0054 2.4061 0.7474 H 0 0 0 0 0 0 -0.7776 3.4604 0.4839 H 0 0 0 0 0 0 6.5570 1.3231 -0.4850 H 0 0 0 0 0 0 6.5134 -0.3740 -0.4670 H 0 0 0 0 0 0 5.1877 -1.9617 -0.2419 H 0 0 0 0 0 0 2.5279 -2.2474 -1.6403 H 0 0 0 0 0 0 4.1424 -2.5146 -2.2811 H 0 0 0 0 0 0 4.3753 -4.5672 -0.9997 H 0 0 0 0 0 0 2.6953 -4.6496 -1.5283 H 0 0 0 0 0 0 3.2290 -4.8496 1.1143 H 0 0 0 0 0 0 1.8982 -3.8268 0.5864 H 0 0 0 0 0 0 4.5463 -2.9581 1.6582 H 0 0 0 0 0 0 2.9999 -2.1415 1.7240 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 22 2 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02352828 > 124.768 > 9.37934e-05 > 1 > ZINC02352828-1218 $$$$ ZINC02356688 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.9356 1.1314 0.6184 C 0 0 0 0 0 0 -0.9349 0.6035 -0.4171 C 0 0 0 0 0 0 -1.3591 0.9430 -1.7281 O 0 0 0 0 0 0 -0.9851 2.1133 -2.2859 C 0 0 0 0 0 0 -0.2358 2.9367 -1.7598 O 0 0 0 0 0 0 -1.5987 2.3565 -3.6836 C 0 0 1 0 0 0 -1.1189 1.2450 -4.5710 C 0 0 0 0 0 0 -2.1010 0.4025 -4.8741 C 0 0 0 0 0 0 -3.3408 0.9189 -4.3090 C 0 0 0 0 0 0 -4.4455 0.3797 -4.3814 O 0 0 0 0 0 0 -3.0588 2.0995 -3.6897 N 0 0 0 0 0 0 -4.0407 3.0226 -3.1687 C 0 0 0 0 0 0 -3.7438 3.8772 -2.0757 C 0 0 0 0 0 0 -4.6994 4.7851 -1.5803 C 0 0 0 0 0 0 -5.9724 4.8644 -2.1704 C 0 0 0 0 0 0 -6.2847 4.0352 -3.2611 C 0 0 0 0 0 0 -5.3287 3.1280 -3.7561 C 0 0 0 0 0 0 -1.9992 -0.7379 -5.6672 N 0 0 0 0 0 0 -2.5379 -1.9577 -5.4563 C 0 0 0 0 0 0 -3.0286 -2.3696 -4.1949 C 0 0 0 0 0 0 -3.5592 -3.6627 -4.0230 C 0 0 0 0 0 0 -3.5941 -4.5594 -5.1059 C 0 0 0 0 0 0 -3.0946 -4.1637 -6.3601 C 0 0 0 0 0 0 -2.5648 -2.8699 -6.5324 C 0 0 0 0 0 0 -4.3062 -6.3075 -4.8737 Br 0 0 0 0 0 0 -1.2366 3.7340 -4.2852 C 0 0 0 0 0 0 -1.9931 2.2199 0.5929 H 0 0 0 0 0 0 -2.9355 0.7379 0.4331 H 0 0 0 0 0 0 -1.6413 0.8381 1.6259 H 0 0 0 0 0 0 -0.8790 -0.4830 -0.3493 H 0 0 0 0 0 0 0.0691 0.9803 -0.2149 H 0 0 0 0 0 0 -0.0839 1.1477 -4.8636 H 0 0 0 0 0 0 -2.7855 3.8612 -1.5840 H 0 0 0 0 0 0 -4.4529 5.4230 -0.7440 H 0 0 0 0 0 0 -6.7059 5.5606 -1.7901 H 0 0 0 0 0 0 -7.2596 4.0939 -3.7231 H 0 0 0 0 0 0 -5.6070 2.5205 -4.6050 H 0 0 0 0 0 0 -1.3836 -0.6758 -6.4633 H 0 0 0 0 0 0 -3.0053 -1.7030 -3.3461 H 0 0 0 0 0 0 -3.9402 -3.9669 -3.0596 H 0 0 0 0 0 0 -3.1208 -4.8546 -7.1894 H 0 0 0 0 0 0 -2.1901 -2.5830 -7.5037 H 0 0 0 0 0 0 -0.1578 3.8404 -4.4045 H 0 0 0 0 0 0 -1.6931 3.8709 -5.2657 H 0 0 0 0 0 0 -1.5701 4.5553 -3.6509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02356688 > 6_R_11_4_7_26 > 34.9971 > 9.10703e-05 > 1 > 6_R_11_4_7_26 > 6_R_11_4_7_26 > ZINC02356688-1219 $$$$ ZINC02356690 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.0306 8.1129 -5.0235 C 0 0 0 0 0 0 -3.2897 9.1236 -3.9037 C 0 0 0 0 0 0 -3.1221 8.4772 -2.6554 O 0 0 0 0 0 0 -3.3420 9.1635 -1.5198 C 0 0 0 0 0 0 -3.6577 10.3526 -1.4686 O 0 0 0 0 0 0 -3.1553 8.3188 -0.2387 C 0 0 2 0 0 0 -1.7316 7.8423 -0.2332 C 0 0 0 0 0 0 -1.6516 6.5278 -0.4125 C 0 0 0 0 0 0 -3.0037 6.0015 -0.5456 C 0 0 0 0 0 0 -3.3011 4.8406 -0.8294 O 0 0 0 0 0 0 -3.8753 7.0255 -0.3265 N 0 0 0 0 0 0 -5.3011 6.8807 -0.1397 C 0 0 0 0 0 0 -6.1988 7.9315 -0.4612 C 0 0 0 0 0 0 -7.5858 7.7917 -0.2626 C 0 0 0 0 0 0 -8.1080 6.5998 0.2678 C 0 0 0 0 0 0 -7.2370 5.5493 0.6032 C 0 0 0 0 0 0 -5.8503 5.6900 0.4049 C 0 0 0 0 0 0 -0.4811 5.7821 -0.5397 N 0 0 0 0 0 0 -0.2107 4.5416 -0.0802 C 0 0 0 0 0 0 0.8886 3.8522 -0.6344 C 0 0 0 0 0 0 1.2311 2.5651 -0.1757 C 0 0 0 0 0 0 0.4824 1.9603 0.8502 C 0 0 0 0 0 0 -0.6055 2.6452 1.4208 C 0 0 0 0 0 0 -0.9474 3.9322 0.9626 C 0 0 0 0 0 0 0.9475 0.2238 1.4707 Br 0 0 0 0 0 0 -3.4756 9.0915 1.0619 C 0 0 0 0 0 0 -2.0175 7.7146 -4.9657 H 0 0 0 0 0 0 -3.7248 7.2743 -4.9609 H 0 0 0 0 0 0 -3.1536 8.5772 -6.0019 H 0 0 0 0 0 0 -4.3025 9.5218 -3.9829 H 0 0 0 0 0 0 -2.5979 9.9635 -3.9826 H 0 0 0 0 0 0 -0.8985 8.5224 -0.1338 H 0 0 0 0 0 0 -5.8565 8.8677 -0.8701 H 0 0 0 0 0 0 -8.2507 8.6037 -0.5191 H 0 0 0 0 0 0 -9.1724 6.4922 0.4193 H 0 0 0 0 0 0 -7.6307 4.6315 1.0153 H 0 0 0 0 0 0 -5.2182 4.8617 0.6897 H 0 0 0 0 0 0 0.2867 6.2379 -1.0080 H 0 0 0 0 0 0 1.4728 4.2980 -1.4256 H 0 0 0 0 0 0 2.0675 2.0384 -0.6105 H 0 0 0 0 0 0 -1.1777 2.1827 2.2110 H 0 0 0 0 0 0 -1.7798 4.4407 1.4241 H 0 0 0 0 0 0 -2.8250 9.9597 1.1740 H 0 0 0 0 0 0 -4.5017 9.4584 1.0776 H 0 0 0 0 0 0 -3.3392 8.4612 1.9410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02356690 > 6_S_11_4_7_26 > 35.1542 > 4.44047e-05 > 1 > 6_S_11_4_7_26 > 6_S_11_4_7_26 > ZINC02356690-1220 $$$$ ZINC02357978 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 7.5641 2.7575 0.9069 C 0 0 0 0 0 0 7.7474 2.0876 -0.3788 N 0 0 0 0 0 0 7.3456 0.6840 -0.4315 C 0 0 0 0 0 0 6.5492 0.3099 -1.7052 C 0 0 1 0 0 0 7.2941 0.8523 -2.9632 C 0 0 0 0 0 0 8.1304 2.1234 -2.7633 C 0 0 0 0 0 0 8.2903 2.6888 -1.4668 C 0 0 0 0 0 0 9.0299 3.8836 -1.3189 C 0 0 0 0 0 0 9.6161 4.5107 -2.4290 C 0 0 0 0 0 0 9.4771 3.9508 -3.7102 C 0 0 0 0 0 0 8.7364 2.7531 -3.8878 C 0 0 0 0 0 0 8.6258 2.2190 -5.1966 C 0 0 0 0 0 0 9.2312 2.8617 -6.2935 C 0 0 0 0 0 0 9.9584 4.0494 -6.1026 C 0 0 0 0 0 0 10.0812 4.5924 -4.8114 C 0 0 0 0 0 0 6.4720 -1.2355 -1.7673 C 0 0 0 0 0 0 7.4907 -1.8983 -1.9575 O 0 0 0 0 0 0 5.3171 -1.8723 -1.5780 N 0 0 0 0 0 0 4.1199 -1.3107 -1.3881 C 0 0 0 0 0 0 3.1605 -2.0445 -1.1624 O 0 0 0 0 0 0 4.0195 0.0426 -1.4694 N 0 0 0 0 0 0 5.0901 0.8636 -1.6550 C 0 0 0 0 0 0 4.9291 2.0806 -1.7905 O 0 0 0 0 0 0 2.6728 0.6488 -1.3475 C 0 0 0 0 0 0 2.3618 1.0574 0.1035 C 0 0 0 0 0 0 0.9873 1.6822 0.2281 C 0 0 0 0 0 0 -0.1339 0.8775 0.5193 C 0 0 0 0 0 0 -1.4118 1.4597 0.6292 C 0 0 0 0 0 0 -1.5726 2.8470 0.4464 C 0 0 0 0 0 0 -0.4550 3.6520 0.1519 C 0 0 0 0 0 0 0.8231 3.0706 0.0419 C 0 0 0 0 0 0 7.1681 3.7636 0.7604 H 0 0 0 0 0 0 6.8627 2.2314 1.5548 H 0 0 0 0 0 0 8.5151 2.8358 1.4353 H 0 0 0 0 0 0 6.7605 0.4188 0.4501 H 0 0 0 0 0 0 8.2565 0.0850 -0.3736 H 0 0 0 0 0 0 7.9756 0.1031 -3.3671 H 0 0 0 0 0 0 6.5670 1.0507 -3.7516 H 0 0 0 0 0 0 9.1721 4.3345 -0.3493 H 0 0 0 0 0 0 10.1788 5.4213 -2.2877 H 0 0 0 0 0 0 8.0826 1.3080 -5.3911 H 0 0 0 0 0 0 9.1373 2.4411 -7.2842 H 0 0 0 0 0 0 10.4226 4.5430 -6.9441 H 0 0 0 0 0 0 10.6424 5.5046 -4.6704 H 0 0 0 0 0 0 5.3477 -2.8795 -1.5682 H 0 0 0 0 0 0 1.8954 -0.0290 -1.7059 H 0 0 0 0 0 0 2.5731 1.5183 -2.0004 H 0 0 0 0 0 0 3.1041 1.7700 0.4667 H 0 0 0 0 0 0 2.4174 0.1905 0.7636 H 0 0 0 0 0 0 -0.0183 -0.1883 0.6559 H 0 0 0 0 0 0 -2.2690 0.8412 0.8521 H 0 0 0 0 0 0 -2.5529 3.2931 0.5299 H 0 0 0 0 0 0 -0.5777 4.7157 0.0082 H 0 0 0 0 0 0 1.6764 3.6926 -0.1895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 22 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02357978 > 4_S_22_16_3_5 > -0.0445214 > 8.72393e-05 > 1 > 4_S_22_16_3_5 > 4_S_22_16_3_5 > ZINC02357978-1221 $$$$ ZINC02358421 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -5.8172 12.6038 4.3756 C 0 0 0 0 0 0 -4.7555 11.1363 4.4312 S 0 0 0 0 0 0 -4.2787 10.8331 2.7646 C 0 0 0 0 0 0 -4.7060 11.6462 1.7576 N 0 0 0 0 0 0 -4.0911 11.0247 0.7635 C 0 0 0 0 0 0 -3.3903 9.9475 1.1260 N 0 0 0 0 0 0 -3.4773 9.8174 2.4742 N 0 0 0 0 0 0 -2.5536 9.0994 0.2913 C 0 0 2 0 0 0 -1.5295 9.3654 0.5583 H 0 0 0 0 0 0 -2.7909 9.3679 -1.2305 C 0 0 2 0 0 0 -3.4807 8.6045 -1.5912 H 0 0 0 0 0 0 -1.5091 9.1949 -2.0767 C 0 0 0 0 0 0 -0.4952 8.6596 -1.6311 O 0 0 0 0 0 0 -1.5305 9.6945 -3.5280 C 0 0 0 0 0 0 -2.8607 10.3437 -3.9757 C 0 0 0 0 0 0 -3.5406 11.1136 -2.8630 C 0 0 0 0 0 0 -3.4876 10.6965 -1.5876 C 0 0 0 0 0 0 -4.1097 11.4028 -0.5664 N 0 0 0 0 0 0 -2.7710 7.6208 0.6125 C 0 0 0 0 0 0 -4.0701 7.0642 0.6456 C 0 0 0 0 0 0 -4.2474 5.6914 0.9063 C 0 0 0 0 0 0 -3.1282 4.8647 1.1221 C 0 0 0 0 0 0 -1.8297 5.4104 1.0807 C 0 0 0 0 0 0 -1.6560 6.7865 0.8389 C 0 0 0 0 0 0 -0.7350 4.6114 1.2752 O 0 0 0 0 0 0 -0.3299 3.8522 0.2086 C 0 0 0 0 0 0 0.1299 4.4565 -0.9819 C 0 0 0 0 0 0 0.5492 3.6586 -2.0644 C 0 0 0 0 0 0 0.5154 2.2542 -1.9594 C 0 0 0 0 0 0 0.0643 1.6485 -0.7702 C 0 0 0 0 0 0 -0.3551 2.4472 0.3121 C 0 0 0 0 0 0 -6.1600 12.8613 5.3772 H 0 0 0 0 0 0 -5.2682 13.4514 3.9652 H 0 0 0 0 0 0 -6.6868 12.4167 3.7456 H 0 0 0 0 0 0 -1.2660 8.8724 -4.1930 H 0 0 0 0 0 0 -0.7296 10.4290 -3.6137 H 0 0 0 0 0 0 -3.5513 9.5862 -4.3482 H 0 0 0 0 0 0 -2.6657 11.0248 -4.8046 H 0 0 0 0 0 0 -4.0739 12.0124 -3.1421 H 0 0 0 0 0 0 -4.6194 12.2498 -0.7709 H 0 0 0 0 0 0 -4.9351 7.6886 0.4752 H 0 0 0 0 0 0 -5.2416 5.2705 0.9374 H 0 0 0 0 0 0 -3.2610 3.8104 1.3147 H 0 0 0 0 0 0 -0.6555 7.1934 0.8048 H 0 0 0 0 0 0 0.1599 5.5337 -1.0652 H 0 0 0 0 0 0 0.8983 4.1264 -2.9733 H 0 0 0 0 0 0 0.8384 1.6423 -2.7893 H 0 0 0 0 0 0 0.0415 0.5719 -0.6862 H 0 0 0 0 0 0 -0.6982 1.9847 1.2257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 19 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC02358421 > 8_R_6_19_10_9 > 10_S_12_17_8_11 > 16.349 > 6.26277e-05 > 1 > 8_R_6_19_10_9 > 10_S_12_17_8_11 > 8_R_6_19_10_9 > 10_S_12_17_8_11 > ZINC02358421-1222 $$$$ ZINC02358907 3D Structure written by MMmdl. 49 54 0 0 1 0 999 V2000 0.5294 1.4528 1.1098 C 0 0 0 0 0 0 1.7271 2.1795 0.9715 C 0 0 0 0 0 0 2.9132 1.5251 0.5663 C 0 0 0 0 0 0 2.8872 0.1351 0.3266 C 0 0 0 0 0 0 1.6877 -0.6042 0.4590 C 0 0 0 0 0 0 0.5075 0.0697 0.8516 C 0 0 0 0 0 0 1.6741 -2.0121 0.2067 N 0 0 0 0 0 0 1.1810 -2.9292 1.0579 C 0 0 0 0 0 0 0.6447 -2.7115 2.1454 O 0 0 0 0 0 0 1.3449 -4.3494 0.5166 C 0 0 2 0 0 0 0.3515 -4.7719 0.3633 H 0 0 0 0 0 0 2.2107 -5.2964 1.4132 C 0 0 2 0 0 0 1.7720 -5.4697 2.3971 H 0 0 0 0 0 0 3.6091 -4.6858 1.5195 C 0 0 0 0 0 0 4.2247 -4.4801 0.3423 C 0 0 0 0 0 0 3.4132 -4.8950 -0.8859 C 0 0 2 0 0 0 3.9716 -4.7351 -1.8095 H 0 0 0 0 0 0 2.0585 -4.1118 -0.8478 C 0 0 2 0 0 0 1.4179 -4.4172 -1.6756 H 0 0 0 0 0 0 2.1976 -2.5904 -0.8892 C 0 0 0 0 0 0 2.7135 -2.0158 -1.8490 O 0 0 0 0 0 0 3.0206 -6.3748 -0.7239 C 0 0 2 0 0 0 2.5439 -6.8130 -1.5994 H 0 0 0 0 0 0 2.3199 -6.6086 0.6154 C 0 0 1 0 0 0 1.4023 -7.1939 0.5828 H 0 0 0 0 0 0 3.6035 -7.3477 0.2846 C 0 0 0 0 0 0 4.2045 2.2769 0.4277 C 0 0 0 0 0 0 5.2729 1.7452 0.7243 O 0 0 0 0 0 0 4.0757 3.5004 -0.1124 N 0 0 0 0 0 0 5.0690 4.4836 -0.3685 C 0 0 0 0 0 0 4.7373 5.5214 -1.2667 C 0 0 0 0 0 0 5.6661 6.5403 -1.5552 C 0 0 0 0 0 0 6.9319 6.5352 -0.9423 C 0 0 0 0 0 0 7.2682 5.5123 -0.0378 C 0 0 0 0 0 0 6.3421 4.4915 0.2532 C 0 0 0 0 0 0 7.8221 7.5157 -1.2196 F 0 0 0 0 0 0 -0.3746 1.9536 1.4252 H 0 0 0 0 0 0 1.7285 3.2361 1.1972 H 0 0 0 0 0 0 3.8039 -0.3599 0.0342 H 0 0 0 0 0 0 -0.4206 -0.4714 0.9709 H 0 0 0 0 0 0 4.0433 -4.4488 2.4810 H 0 0 0 0 0 0 5.2150 -4.0577 0.2409 H 0 0 0 0 0 0 4.5192 -7.0844 0.8095 H 0 0 0 0 0 0 3.5148 -8.4073 0.0531 H 0 0 0 0 0 0 3.1408 3.7157 -0.4172 H 0 0 0 0 0 0 3.7714 5.5437 -1.7498 H 0 0 0 0 0 0 5.4122 7.3294 -2.2473 H 0 0 0 0 0 0 8.2391 5.5134 0.4349 H 0 0 0 0 0 0 6.6308 3.7289 0.9612 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 40 1 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 46 1 0 0 0 32 33 1 0 0 0 32 47 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 48 1 0 0 0 35 49 1 0 0 0 M END > ZINC02358907 > 10_R_8_18_12_11 > 12_R_10_24_14_13 > 16_S_18_22_15_17 > 18_S_20_10_16_19 > 22_S_16_24_26_23 > 24_R_12_22_26_25 > 82.7137 > 6.44538e-05 > 1 > 10_R_8_18_12_11 > 12_R_10_24_14_13 > 16_S_18_22_15_17 > 18_S_20_10_16_19 > 22_S_16_24_26_23 > 24_R_12_22_26_25 > 10_R_8_18_12_11 > 12_R_10_24_14_13 > 16_S_18_22_15_17 > 18_S_20_10_16_19 > 22_S_16_24_26_23 > 24_R_12_22_26_25 > ZINC02358907-1223 $$$$ ZINC02359878 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.9745 2.9478 0.1832 C 0 0 0 0 0 0 1.4696 1.5486 0.1703 C 0 0 0 0 0 0 0.1440 1.2356 0.3120 N 0 0 0 0 0 0 0.2292 -0.0812 0.2388 C 0 0 0 0 0 0 1.4659 -0.5368 0.0686 N 0 0 0 0 0 0 2.3067 0.5223 0.0151 N 0 0 0 0 0 0 1.9032 -1.9188 0.0080 C 0 0 2 0 0 0 2.6658 -1.9533 -0.7725 H 0 0 0 0 0 0 0.7076 -2.8429 -0.3928 C 0 0 1 0 0 0 0.8858 -3.8064 0.0890 H 0 0 0 0 0 0 -0.6677 -2.3559 0.1215 C 0 0 0 0 0 0 -1.6698 -3.2078 0.3969 C 0 0 0 0 0 0 -0.8171 -0.9859 0.3157 N 0 0 0 0 0 0 0.7749 -3.1837 -1.8951 C 0 0 0 0 0 0 1.7065 -3.8682 -2.3132 O 0 0 0 0 0 0 -0.2193 -2.7034 -2.6641 N 0 0 0 0 0 0 -0.4355 -2.8316 -4.0627 C 0 0 0 0 0 0 0.5650 -3.2310 -4.9829 C 0 0 0 0 0 0 0.2717 -3.3175 -6.3580 C 0 0 0 0 0 0 -1.0153 -3.0012 -6.8278 C 0 0 0 0 0 0 -2.0112 -2.5939 -5.9222 C 0 0 0 0 0 0 -1.7214 -2.5062 -4.5466 C 0 0 0 0 0 0 -1.2951 -3.0841 -8.1491 F 0 0 0 0 0 0 2.5709 -2.3544 1.2830 C 0 0 0 0 0 0 3.8075 -2.9336 1.4156 C 0 0 0 0 0 0 4.1452 -3.2368 2.7670 C 0 0 0 0 0 0 3.1592 -2.8866 3.6511 C 0 0 0 0 0 0 1.7933 -2.1751 2.8385 S 0 0 0 0 0 0 2.6984 3.0774 0.9876 H 0 0 0 0 0 0 2.4605 3.1800 -0.7641 H 0 0 0 0 0 0 1.1557 3.6508 0.3360 H 0 0 0 0 0 0 -1.5488 -4.2742 0.2605 H 0 0 0 0 0 0 -2.6244 -2.8670 0.7722 H 0 0 0 0 0 0 -1.7032 -0.5930 0.5972 H 0 0 0 0 0 0 -0.9335 -2.2118 -2.1474 H 0 0 0 0 0 0 1.5678 -3.4701 -4.6627 H 0 0 0 0 0 0 1.0361 -3.6248 -7.0560 H 0 0 0 0 0 0 -2.9969 -2.3489 -6.2884 H 0 0 0 0 0 0 -2.5003 -2.1910 -3.8679 H 0 0 0 0 0 0 4.4759 -3.1483 0.5938 H 0 0 0 0 0 0 5.0865 -3.6943 3.0366 H 0 0 0 0 0 0 3.1491 -2.9993 4.7257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 24 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 M END > ZINC02359878 > 7_R_5_24_9_8 > 9_S_14_11_7_10 > 7.58369 > 8.0596e-05 > 1 > 7_R_5_24_9_8 > 9_S_14_11_7_10 > 7_R_5_24_9_8 > 9_S_14_11_7_10 > ZINC02359878-1224 $$$$ ZINC02359880 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.0308 6.3521 -4.4698 C 0 0 0 0 0 0 1.8448 6.1117 -3.0135 C 0 0 0 0 0 0 1.2034 6.9981 -2.1900 N 0 0 0 0 0 0 1.3003 6.3355 -1.0507 C 0 0 0 0 0 0 1.9318 5.1706 -1.1519 N 0 0 0 0 0 0 2.3074 4.9999 -2.4408 N 0 0 0 0 0 0 2.1523 4.1859 -0.1095 C 0 0 1 0 0 0 3.1660 3.8119 -0.2660 H 0 0 0 0 0 0 2.0601 4.8631 1.2966 C 0 0 2 0 0 0 1.6813 4.1026 1.9824 H 0 0 0 0 0 0 1.0577 6.0393 1.3672 C 0 0 0 0 0 0 0.4159 6.3638 2.5023 C 0 0 0 0 0 0 0.8246 6.7383 0.1865 N 0 0 0 0 0 0 3.4718 5.1568 1.8428 C 0 0 0 0 0 0 4.2142 4.2172 2.1209 O 0 0 0 0 0 0 3.8006 6.4533 1.9888 N 0 0 0 0 0 0 5.0083 7.0426 2.4511 C 0 0 0 0 0 0 4.9612 8.4075 2.8091 C 0 0 0 0 0 0 6.1197 9.0682 3.2624 C 0 0 0 0 0 0 7.3379 8.3717 3.3550 C 0 0 0 0 0 0 7.3984 7.0149 2.9906 C 0 0 0 0 0 0 6.2418 6.3510 2.5368 C 0 0 0 0 0 0 8.4500 9.0080 3.7898 F 0 0 0 0 0 0 1.2309 3.0054 -0.2462 C 0 0 0 0 0 0 1.5826 1.6801 -0.2935 C 0 0 0 0 0 0 0.4642 0.8050 -0.4185 C 0 0 0 0 0 0 -0.7302 1.4743 -0.4630 C 0 0 0 0 0 0 -0.5034 3.1973 -0.3525 S 0 0 0 0 0 0 3.0928 6.3853 -4.7119 H 0 0 0 0 0 0 1.5670 5.5502 -5.0440 H 0 0 0 0 0 0 1.5767 7.2981 -4.7645 H 0 0 0 0 0 0 -0.2968 7.1753 2.5455 H 0 0 0 0 0 0 0.5855 5.8108 3.4166 H 0 0 0 0 0 0 0.2250 7.5502 0.1712 H 0 0 0 0 0 0 3.0503 7.0917 1.7694 H 0 0 0 0 0 0 4.0358 8.9608 2.7451 H 0 0 0 0 0 0 6.0793 10.1108 3.5402 H 0 0 0 0 0 0 8.3362 6.4838 3.0573 H 0 0 0 0 0 0 6.3312 5.3129 2.2545 H 0 0 0 0 0 0 2.5977 1.3124 -0.2428 H 0 0 0 0 0 0 0.5761 -0.2686 -0.4706 H 0 0 0 0 0 0 -1.7263 1.0660 -0.5553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 24 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 M END > ZINC02359880 > 7_S_5_24_9_8 > 9_R_14_11_7_10 > 7.58284 > 0.000129099 > 1 > 7_S_5_24_9_8 > 9_R_14_11_7_10 > 7_S_5_24_9_8 > 9_R_14_11_7_10 > ZINC02359880-1225 $$$$ ZINC02359928 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 -2.1301 5.7304 0.1810 C 0 0 0 0 0 0 -2.3878 4.3718 0.5171 C 0 0 0 0 0 0 -1.3695 3.6301 -0.0185 C 0 0 0 0 0 0 -0.5127 4.4516 -0.6990 O 0 0 0 0 0 0 -0.9819 5.7218 -0.5579 C 0 0 0 0 0 0 -1.1607 2.1611 -0.0126 C 0 0 0 0 0 0 -2.1524 1.4329 -0.0652 O 0 0 0 0 0 0 0.0996 1.6629 0.0387 N 0 0 0 0 0 0 1.2942 2.3948 0.4889 C 0 0 0 0 0 0 1.8926 1.7430 1.7499 C 0 0 0 0 0 0 2.1067 0.3054 1.5943 N 0 0 0 0 0 0 0.9394 -0.4164 1.0887 C 0 0 0 0 0 0 0.3700 0.2356 -0.1810 C 0 0 0 0 0 0 3.0483 -0.3327 2.3268 C 0 0 0 0 0 0 4.3922 0.0574 2.3057 C 0 0 0 0 0 0 5.2912 -0.6584 3.1320 C 0 0 0 0 0 0 6.5855 -0.0619 2.9255 C 0 0 0 0 0 0 7.8792 -0.2935 3.4426 C 0 0 0 0 0 0 8.9757 0.4823 3.0226 C 0 0 0 0 0 0 8.7954 1.5054 2.0728 C 0 0 0 0 0 0 7.5166 1.7552 1.5407 C 0 0 0 0 0 0 6.4202 0.9795 1.9642 C 0 0 0 0 0 0 5.0823 1.0296 1.5894 N 0 0 0 0 0 0 4.6673 1.6382 0.8991 H 0 0 0 0 0 0 10.5447 0.1794 3.6711 Cl 0 0 0 0 0 0 4.9031 -1.6689 3.9089 N 0 0 0 0 0 0 3.6039 -1.9516 3.8236 C 0 0 0 0 0 0 2.6664 -1.3594 3.0919 N 0 0 0 0 0 0 -2.7178 6.6008 0.4357 H 0 0 0 0 0 0 -3.2191 3.9707 1.0793 H 0 0 0 0 0 0 -0.3965 6.4894 -1.0443 H 0 0 0 0 0 0 2.0252 2.3939 -0.3203 H 0 0 0 0 0 0 1.1038 3.4399 0.7254 H 0 0 0 0 0 0 1.2112 1.8864 2.5903 H 0 0 0 0 0 0 2.8144 2.2529 2.0283 H 0 0 0 0 0 0 0.1793 -0.4501 1.8709 H 0 0 0 0 0 0 1.2087 -1.4524 0.8755 H 0 0 0 0 0 0 -0.5116 -0.3182 -0.5091 H 0 0 0 0 0 0 1.0896 0.1441 -0.9953 H 0 0 0 0 0 0 8.0173 -1.0801 4.1695 H 0 0 0 0 0 0 9.6414 2.0964 1.7536 H 0 0 0 0 0 0 7.3832 2.5399 0.8106 H 0 0 0 0 0 0 3.2652 -2.7728 4.4372 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 28 2 0 0 0 14 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 M END > ZINC02359928 > -62.1371 > 7.68248e-05 > 1 > ZINC02359928-1226 $$$$ ZINC02360087 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -0.1327 1.0024 -0.0559 C 0 0 0 0 0 0 -1.3333 1.7376 -0.0162 C 0 0 0 0 0 0 -1.2971 3.1456 0.0112 C 0 0 0 0 0 0 -0.0595 3.8228 0.0020 C 0 0 0 0 0 0 1.1411 3.0835 -0.0444 C 0 0 0 0 0 0 1.1043 1.6755 -0.0717 C 0 0 0 0 0 0 -0.0205 5.3386 0.0290 C 0 0 0 0 0 0 -0.0541 5.9827 -1.6641 S 0 0 0 0 0 0 -0.0192 7.7336 -1.4991 C 0 0 0 0 0 0 0.0781 8.3199 -0.2723 N 0 0 0 0 0 0 0.0835 9.5790 -0.6835 C 0 0 0 0 0 0 -0.0151 9.7355 -2.0055 N 0 0 0 0 0 0 -0.0477 8.5045 -2.5780 N 0 0 0 0 0 0 0.0284 10.9707 -2.7702 C 0 0 2 0 0 0 1.0029 10.9627 -3.2604 H 0 0 0 0 0 0 -0.0867 12.2255 -1.8459 C 0 0 2 0 0 0 -1.1261 12.5537 -1.8763 H 0 0 0 0 0 0 0.7380 13.4231 -2.3653 C 0 0 0 0 0 0 1.2150 13.4473 -3.4987 O 0 0 0 0 0 0 0.9419 14.6204 -1.4264 C 0 0 0 0 0 0 0.2952 14.4729 -0.0294 C 0 0 0 0 0 0 0.3243 13.0483 0.4837 C 0 0 0 0 0 0 0.1852 12.0010 -0.3454 C 0 0 0 0 0 0 0.2099 10.6945 0.1233 N 0 0 0 0 0 0 -1.0338 10.9899 -3.8292 C 0 0 0 0 0 0 -1.0026 11.1262 -5.1894 C 0 0 0 0 0 0 -2.3538 11.0713 -5.6305 C 0 0 0 0 0 0 -3.1113 10.9100 -4.5054 C 0 0 0 0 0 0 -2.3226 10.8654 -3.3976 O 0 0 0 0 0 0 -0.1608 -0.0773 -0.0798 H 0 0 0 0 0 0 -2.2826 1.2219 -0.0110 H 0 0 0 0 0 0 -2.2214 3.7046 0.0331 H 0 0 0 0 0 0 2.0928 3.5946 -0.0651 H 0 0 0 0 0 0 2.0254 1.1121 -0.1091 H 0 0 0 0 0 0 -0.8732 5.7304 0.5844 H 0 0 0 0 0 0 0.8815 5.6864 0.5334 H 0 0 0 0 0 0 0.5836 15.5250 -1.9177 H 0 0 0 0 0 0 2.0189 14.7406 -1.3089 H 0 0 0 0 0 0 -0.7402 14.8152 -0.0480 H 0 0 0 0 0 0 0.8236 15.1112 0.6792 H 0 0 0 0 0 0 0.4564 12.9123 1.5486 H 0 0 0 0 0 0 0.3260 10.5103 1.1088 H 0 0 0 0 0 0 -0.1126 11.2501 -5.7897 H 0 0 0 0 0 0 -2.7243 11.1399 -6.6429 H 0 0 0 0 0 0 -4.1718 10.8140 -4.3217 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC02360087 > 14_R_12_25_16_15 > 16_S_18_23_14_17 > 7.92862 > 9.29313e-05 > 1 > 14_R_12_25_16_15 > 16_S_18_23_14_17 > 14_R_12_25_16_15 > 16_S_18_23_14_17 > ZINC02360087-1227 $$$$ ZINC02360088 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -2.1576 2.4138 3.5471 C 0 0 0 0 0 0 -2.4622 1.1782 2.9437 C 0 0 0 0 0 0 -1.7579 0.7610 1.7974 C 0 0 0 0 0 0 -0.7443 1.5770 1.2523 C 0 0 0 0 0 0 -0.4462 2.8171 1.8554 C 0 0 0 0 0 0 -1.1508 3.2339 3.0018 C 0 0 0 0 0 0 0.0123 1.1290 0.0168 C 0 0 0 0 0 0 -0.8469 1.7055 -1.4705 S 0 0 0 0 0 0 0.1118 1.1162 -2.8224 C 0 0 0 0 0 0 1.2731 0.4339 -2.6130 N 0 0 0 0 0 0 1.5932 0.2450 -3.8843 C 0 0 0 0 0 0 0.7178 0.7423 -4.7608 N 0 0 0 0 0 0 -0.2694 1.3665 -4.0678 N 0 0 0 0 0 0 0.8091 0.7599 -6.2111 C 0 0 1 0 0 0 1.0249 1.7984 -6.4658 H 0 0 0 0 0 0 1.9618 -0.1603 -6.7275 C 0 0 1 0 0 0 1.5086 -1.1042 -7.0319 H 0 0 0 0 0 0 2.6429 0.3968 -7.9964 C 0 0 0 0 0 0 2.1578 1.3201 -8.6482 O 0 0 0 0 0 0 3.9586 -0.2494 -8.4521 C 0 0 0 0 0 0 4.4677 -1.3997 -7.5524 C 0 0 0 0 0 0 4.1579 -1.1797 -6.0864 C 0 0 0 0 0 0 3.0239 -0.5783 -5.6916 C 0 0 0 0 0 0 2.7373 -0.3773 -4.3483 N 0 0 0 0 0 0 -0.4983 0.3802 -6.8410 C 0 0 0 0 0 0 -1.3358 1.0089 -7.7202 C 0 0 0 0 0 0 -2.4239 0.1206 -7.9447 C 0 0 0 0 0 0 -2.1679 -0.9878 -7.1888 C 0 0 0 0 0 0 -0.9941 -0.8490 -6.5148 O 0 0 0 0 0 0 -2.6999 2.7350 4.4246 H 0 0 0 0 0 0 -3.2391 0.5519 3.3576 H 0 0 0 0 0 0 -2.0015 -0.1841 1.3338 H 0 0 0 0 0 0 0.3194 3.4541 1.4366 H 0 0 0 0 0 0 -0.9215 4.1849 3.4602 H 0 0 0 0 0 0 0.0907 0.0416 -0.0067 H 0 0 0 0 0 0 1.0277 1.5264 0.0282 H 0 0 0 0 0 0 3.8514 -0.5910 -9.4816 H 0 0 0 0 0 0 4.7039 0.5459 -8.4682 H 0 0 0 0 0 0 4.0315 -2.3503 -7.8617 H 0 0 0 0 0 0 5.5471 -1.4968 -7.6715 H 0 0 0 0 0 0 4.8882 -1.5338 -5.3714 H 0 0 0 0 0 0 3.3820 -0.6920 -3.6384 H 0 0 0 0 0 0 -1.1799 1.9892 -8.1472 H 0 0 0 0 0 0 -3.2854 0.2741 -8.5782 H 0 0 0 0 0 0 -2.6886 -1.9198 -7.0225 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC02360088 > 14_S_12_25_16_15 > 16_R_18_23_14_17 > 7.92862 > 6.54234e-05 > 1 > 14_S_12_25_16_15 > 16_R_18_23_14_17 > 14_S_12_25_16_15 > 16_R_18_23_14_17 > ZINC02360088-1228 $$$$ ZINC02364001 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.6277 3.9103 2.8163 C 0 0 0 0 0 0 -3.5847 3.6081 1.3104 C 0 0 0 0 0 0 -2.3616 4.1201 0.6688 N 0 0 0 0 0 0 -1.2060 3.3853 0.7118 C 0 0 0 0 0 0 -1.1080 2.1675 1.4391 C 0 0 0 0 0 0 0.0838 1.4193 1.4643 C 0 0 0 0 0 0 1.2127 1.8683 0.7617 C 0 0 0 0 0 0 1.1429 3.0702 0.0380 C 0 0 0 0 0 0 -0.0521 3.8267 0.0109 C 0 0 0 0 0 0 -0.0839 5.0947 -0.7587 C 0 0 0 0 0 0 0.8924 5.4811 -1.4095 O 0 0 0 0 0 0 -1.3448 5.8702 -0.7031 C 0 0 0 0 0 0 -2.3999 5.3591 -0.0083 C 0 0 0 0 0 0 -3.5808 6.1175 0.0326 N 0 0 0 0 0 0 -3.8274 7.1106 0.9054 C 0 0 0 0 0 0 -3.0914 7.3787 1.8548 O 0 0 0 0 0 0 -5.0813 7.8691 0.7092 C 0 0 0 0 0 0 -5.7697 8.6711 1.5825 C 0 0 0 0 0 0 -6.9377 9.2565 1.0086 C 0 0 0 0 0 0 -7.1208 8.9023 -0.3032 C 0 0 0 0 0 0 -5.8524 7.8450 -0.8638 S 0 0 0 0 0 0 -1.4486 7.1008 -1.4418 C 0 0 0 0 0 0 -0.8013 8.2457 -1.0563 C 0 0 0 0 0 0 -1.0654 9.3308 -1.9439 C 0 0 0 0 0 0 -1.8958 8.9844 -2.9816 C 0 0 0 0 0 0 -2.3750 7.3085 -2.9016 S 0 0 0 0 0 0 -2.7804 3.4770 3.3463 H 0 0 0 0 0 0 -3.6095 4.9839 3.0023 H 0 0 0 0 0 0 -4.5383 3.5145 3.2652 H 0 0 0 0 0 0 -4.4796 4.0153 0.8417 H 0 0 0 0 0 0 -3.6815 2.5369 1.1355 H 0 0 0 0 0 0 -1.9351 1.7727 2.0058 H 0 0 0 0 0 0 0.1306 0.4987 2.0276 H 0 0 0 0 0 0 2.1300 1.2971 0.7794 H 0 0 0 0 0 0 2.0161 3.4149 -0.4986 H 0 0 0 0 0 0 -4.2236 6.0088 -0.7354 H 0 0 0 0 0 0 -5.4661 8.8500 2.6042 H 0 0 0 0 0 0 -7.5883 9.9111 1.5713 H 0 0 0 0 0 0 -7.9126 9.2027 -0.9752 H 0 0 0 0 0 0 -0.1698 8.3416 -0.1844 H 0 0 0 0 0 0 -0.6404 10.3124 -1.7907 H 0 0 0 0 0 0 -2.2487 9.6072 -3.7907 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC02364001 > 40.092 > 9.80091e-05 > 1 > ZINC02364001-1229 $$$$ ZINC02364979 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.0477 3.8977 -0.5826 C 0 0 0 0 0 0 1.1811 3.1716 -0.2422 N 0 0 0 0 0 0 2.3704 3.8382 -0.2768 C 0 0 0 0 0 0 2.4331 5.2557 -0.2578 C 0 0 0 0 0 0 3.6673 5.9299 -0.3226 C 0 0 0 0 0 0 4.8654 5.2005 -0.4056 C 0 0 0 0 0 0 4.8245 3.7950 -0.4127 C 0 0 0 0 0 0 3.5876 3.1136 -0.3437 C 0 0 0 0 0 0 3.5668 1.6295 -0.3203 C 0 0 0 0 0 0 4.5948 0.9641 -0.4765 O 0 0 0 0 0 0 2.2473 0.9915 -0.0786 C 0 0 0 0 0 0 1.1400 1.7826 -0.0048 C 0 0 0 0 0 0 -0.0825 1.1354 0.2554 N 0 0 0 0 0 0 -0.9471 1.3991 1.2524 C 0 0 0 0 0 0 -0.8716 2.3810 1.9897 O 0 0 0 0 0 0 -2.0593 0.4388 1.4246 C 0 0 0 0 0 0 -3.2443 0.5773 2.1004 C 0 0 0 0 0 0 -4.0570 -0.5952 2.0592 C 0 0 0 0 0 0 -3.4760 -1.6214 1.3599 C 0 0 0 0 0 0 -1.9100 -1.1688 0.7414 S 0 0 0 0 0 0 2.1746 -0.4673 0.1669 C 0 0 0 0 0 0 1.8871 -0.9544 1.4597 C 0 0 0 0 0 0 1.7852 -2.3399 1.6889 C 0 0 0 0 0 0 1.9791 -3.2583 0.6269 C 0 0 0 0 0 0 2.2821 -2.7608 -0.6564 C 0 0 0 0 0 0 2.3836 -1.3760 -0.8901 C 0 0 0 0 0 0 1.8906 -4.6263 0.7593 O 0 0 0 0 0 0 1.6205 -5.1581 2.0480 C 0 0 0 0 0 0 -0.4238 4.4345 0.2893 H 0 0 0 0 0 0 0.1221 4.6147 -1.3862 H 0 0 0 0 0 0 -0.8373 3.2356 -0.9361 H 0 0 0 0 0 0 1.5393 5.8552 -0.1788 H 0 0 0 0 0 0 3.6930 7.0096 -0.3047 H 0 0 0 0 0 0 5.8142 5.7158 -0.4544 H 0 0 0 0 0 0 5.7492 3.2370 -0.4641 H 0 0 0 0 0 0 -0.2061 0.2373 -0.1879 H 0 0 0 0 0 0 -3.5426 1.4784 2.6172 H 0 0 0 0 0 0 -5.0231 -0.6422 2.5418 H 0 0 0 0 0 0 -3.8644 -2.6135 1.1757 H 0 0 0 0 0 0 1.7332 -0.2631 2.2766 H 0 0 0 0 0 0 1.5559 -2.6713 2.6899 H 0 0 0 0 0 0 2.4410 -3.4532 -1.4701 H 0 0 0 0 0 0 2.6208 -1.0156 -1.8808 H 0 0 0 0 0 0 0.6504 -4.8264 2.4205 H 0 0 0 0 0 0 1.5965 -6.2462 1.9902 H 0 0 0 0 0 0 2.3967 -4.8833 2.7635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02364979 > 48.5154 > 9.1047e-05 > 1 > ZINC02364979-1230 $$$$ ZINC02366129 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 7.6692 4.2519 0.9000 C 0 0 0 0 0 0 7.8917 2.7814 0.6003 C 0 0 0 0 0 0 7.0110 1.8330 0.2539 C 0 0 0 0 0 0 7.7355 0.6171 -0.0520 C 0 0 0 0 0 0 7.2637 -0.4413 -0.4700 O 0 0 0 0 0 0 9.0368 0.9075 0.1791 N 0 0 0 0 0 0 9.1538 2.2442 0.5874 N 0 0 0 0 0 0 10.0734 2.4193 1.7089 C 0 0 0 0 0 0 10.1639 0.1042 -0.1643 C 0 0 0 0 0 0 11.2956 0.6937 -0.7733 C 0 0 0 0 0 0 12.4202 -0.0897 -1.0983 C 0 0 0 0 0 0 12.4241 -1.4688 -0.8149 C 0 0 0 0 0 0 11.3023 -2.0638 -0.2070 C 0 0 0 0 0 0 10.1774 -1.2811 0.1184 C 0 0 0 0 0 0 5.6268 1.9247 0.0891 N 0 0 0 0 0 0 4.6798 2.2555 1.0066 C 0 0 0 0 0 0 4.9935 2.5136 2.6347 S 0 0 0 0 0 0 3.4836 2.2926 0.3546 N 0 0 0 0 0 0 2.2244 2.5429 0.7791 C 0 0 0 0 0 0 1.8721 2.7550 1.9375 O 0 0 0 0 0 0 1.1810 2.4905 -0.2719 C 0 0 0 0 0 0 -0.1795 2.3642 -0.1506 C 0 0 0 0 0 0 -0.8618 2.3722 -1.4040 C 0 0 0 0 0 0 -0.0133 2.5153 -2.4713 C 0 0 0 0 0 0 1.6465 2.6508 -1.9550 S 0 0 0 0 0 0 6.9099 4.6641 0.2355 H 0 0 0 0 0 0 7.3338 4.3871 1.9281 H 0 0 0 0 0 0 8.5860 4.8253 0.7625 H 0 0 0 0 0 0 11.1015 2.5021 1.3571 H 0 0 0 0 0 0 9.8431 3.3257 2.2696 H 0 0 0 0 0 0 10.0148 1.5800 2.4037 H 0 0 0 0 0 0 11.3013 1.7495 -1.0023 H 0 0 0 0 0 0 13.2793 0.3674 -1.5676 H 0 0 0 0 0 0 13.2860 -2.0708 -1.0655 H 0 0 0 0 0 0 11.3021 -3.1223 0.0100 H 0 0 0 0 0 0 9.3239 -1.7513 0.5862 H 0 0 0 0 0 0 5.3160 1.4888 -0.7638 H 0 0 0 0 0 0 3.5157 2.1247 -0.6343 H 0 0 0 0 0 0 -0.6949 2.2681 0.7950 H 0 0 0 0 0 0 -1.9366 2.2778 -1.4740 H 0 0 0 0 0 0 -0.2614 2.5573 -3.5233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC02366129 > 42.4166 > 0.000107658 > 1 > ZINC02366129-1231 $$$$ ZINC02371326 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.1239 -7.7269 1.6301 C 0 0 0 0 0 0 1.0332 -7.7916 0.3929 C 0 0 0 0 0 0 1.8622 -6.6088 0.2451 N 0 0 0 0 0 0 3.2454 -6.5506 0.0521 C 0 0 0 0 0 0 3.4553 -5.1732 -0.0522 C 0 0 0 0 0 0 4.7722 -4.7260 -0.2540 C 0 0 0 0 0 0 5.7930 -5.6983 -0.3356 C 0 0 0 0 0 0 7.1294 -5.2929 -0.5375 C 0 0 0 0 0 0 8.1536 -6.2536 -0.6209 C 0 0 0 0 0 0 7.8407 -7.6196 -0.5028 C 0 0 0 0 0 0 6.5066 -8.0232 -0.3020 C 0 0 0 0 0 0 5.4597 -7.0827 -0.2144 C 0 0 0 0 0 0 4.1932 -7.5249 -0.0209 N 0 0 0 0 0 0 2.2299 -4.4914 0.0634 C 0 0 0 0 0 0 1.2555 -5.3681 0.2440 N 0 0 0 0 0 0 2.1122 -3.0805 0.0234 N 0 0 0 0 0 0 0.9985 -2.3394 -0.0906 C 0 0 0 0 0 0 -0.1216 -2.7685 -0.3562 O 0 0 0 0 0 0 1.2378 -0.8580 -0.0049 C 0 0 0 0 0 0 0.4912 0.0204 -0.8215 C 0 0 0 0 0 0 0.6936 1.4130 -0.7467 C 0 0 0 0 0 0 1.6367 1.9400 0.1552 C 0 0 0 0 0 0 2.3721 1.0745 0.9869 C 0 0 0 0 0 0 2.1717 -0.3188 0.9126 C 0 0 0 0 0 0 1.8871 3.6435 0.2476 Cl 0 0 0 0 0 0 -0.4572 -8.6429 1.7334 H 0 0 0 0 0 0 0.7094 -7.5959 2.5402 H 0 0 0 0 0 0 -0.5789 -6.8955 1.5618 H 0 0 0 0 0 0 0.4365 -7.9035 -0.5126 H 0 0 0 0 0 0 1.6845 -8.6645 0.4536 H 0 0 0 0 0 0 4.9927 -3.6735 -0.3469 H 0 0 0 0 0 0 7.3775 -4.2454 -0.6301 H 0 0 0 0 0 0 9.1780 -5.9448 -0.7759 H 0 0 0 0 0 0 8.6225 -8.3623 -0.5663 H 0 0 0 0 0 0 6.2777 -9.0752 -0.2132 H 0 0 0 0 0 0 2.9615 -2.5511 0.1008 H 0 0 0 0 0 0 -0.2426 -0.3780 -1.5093 H 0 0 0 0 0 0 0.1215 2.0779 -1.3773 H 0 0 0 0 0 0 3.0833 1.4852 1.6889 H 0 0 0 0 0 0 2.7265 -0.9622 1.5799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 15 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC02371326 > 7.15105 > 7.86243e-05 > 1 > ZINC02371326-1232 $$$$ ZINC02372927 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.0132 3.2017 -1.4132 C 0 0 0 0 0 0 -2.1235 4.1296 -0.6029 C 0 0 0 0 0 0 -2.4192 5.5093 -0.5776 C 0 0 0 0 0 0 -1.6165 6.3972 0.1611 C 0 0 0 0 0 0 -0.5144 5.9078 0.8838 C 0 0 0 0 0 0 -0.2125 4.5334 0.8651 C 0 0 0 0 0 0 -1.0062 3.6317 0.1144 C 0 0 0 0 0 0 -0.7600 2.2301 0.0806 N 0 0 0 0 0 0 0.3718 1.5539 0.3420 C 0 0 0 0 0 0 1.4397 2.0722 0.6600 O 0 0 0 0 0 0 0.2759 0.0369 0.2028 C 0 0 0 0 0 0 1.6196 -0.6715 0.4400 C 0 0 0 0 0 0 1.4952 -2.1442 0.2929 C 0 0 0 0 0 0 1.6143 -2.8455 -0.8317 N 0 0 0 0 0 0 1.3496 -4.0981 -0.3662 C 0 0 0 0 0 0 0.9927 -4.1985 0.9072 N 0 0 0 0 0 0 1.0960 -2.8759 1.3628 O 0 0 0 0 0 0 1.3290 -5.2567 -1.2810 C 0 0 0 0 0 0 0.6220 -5.1442 -2.5009 C 0 0 0 0 0 0 0.5531 -6.2176 -3.4100 C 0 0 0 0 0 0 1.2004 -7.4289 -3.1103 C 0 0 0 0 0 0 1.9184 -7.5558 -1.9072 C 0 0 0 0 0 0 1.9895 -6.4811 -0.9971 C 0 0 0 0 0 0 2.9301 -6.7022 0.4374 Cl 0 0 0 0 0 0 -3.5112 2.4838 -0.7612 H 0 0 0 0 0 0 -3.7846 3.7575 -1.9471 H 0 0 0 0 0 0 -2.4252 2.6583 -2.1535 H 0 0 0 0 0 0 -3.2653 5.8976 -1.1259 H 0 0 0 0 0 0 -1.8475 7.4526 0.1761 H 0 0 0 0 0 0 0.1014 6.5852 1.4573 H 0 0 0 0 0 0 0.6325 4.1931 1.4446 H 0 0 0 0 0 0 -1.5354 1.6732 -0.2372 H 0 0 0 0 0 0 -0.4633 -0.3343 0.9135 H 0 0 0 0 0 0 -0.0879 -0.2035 -0.7968 H 0 0 0 0 0 0 2.3716 -0.3148 -0.2650 H 0 0 0 0 0 0 1.9974 -0.4540 1.4400 H 0 0 0 0 0 0 0.1244 -4.2140 -2.7349 H 0 0 0 0 0 0 0.0049 -6.1099 -4.3354 H 0 0 0 0 0 0 1.1530 -8.2568 -3.8031 H 0 0 0 0 0 0 2.4265 -8.4817 -1.6796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 M END > ZINC02372927 > -4.84209 > 6.31658e-05 > 1 > ZINC02372927-1233 $$$$ ZINC02388169 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 1.6493 1.3192 0.6587 C 0 0 0 0 0 0 0.4076 0.6875 0.8684 C 0 0 0 0 0 0 0.2889 -0.6968 0.6183 C 0 0 0 0 0 0 1.3611 -1.4169 0.1800 N 0 3 0 0 0 0 2.5684 -0.8251 -0.0266 C 0 0 0 0 0 0 2.7439 0.5559 0.2072 C 0 0 0 0 0 0 1.2206 -2.8059 -0.0812 C 0 0 0 0 0 0 1.5201 -3.4257 -1.2271 C 0 0 0 0 0 0 1.0156 -4.7712 -1.0759 C 0 0 0 0 0 0 1.0597 -5.6409 -1.9386 O 0 0 0 0 0 0 0.4706 -4.8580 0.1632 N 0 0 0 0 0 0 0.5474 -3.6859 0.8301 C 0 0 0 0 0 0 0.1405 -3.4265 1.9608 O 0 0 0 0 0 0 -0.1124 -6.0499 0.7005 C 0 0 0 0 0 0 -1.3823 -6.0074 1.3476 C 0 0 0 0 0 0 -1.9658 -7.1767 1.8856 C 0 0 0 0 0 0 -1.2574 -8.3804 1.7627 C 0 0 0 0 0 0 -0.0303 -8.4351 1.1392 C 0 0 0 0 0 0 0.5735 -7.2911 0.5955 C 0 0 0 0 0 0 0.4335 -9.7097 1.1584 O 0 0 0 0 0 0 -0.5526 -10.4678 1.8130 C 0 0 0 0 0 0 -1.6054 -9.6185 2.1930 O 0 0 0 0 0 0 2.0659 -2.9932 -2.4352 N 0 0 0 0 0 0 3.3746 -2.7859 -2.6840 C 0 0 0 0 0 0 4.3949 -3.3319 -1.8687 C 0 0 0 0 0 0 5.7485 -3.0849 -2.1698 C 0 0 0 0 0 0 6.0929 -2.3016 -3.2869 C 0 0 0 0 0 0 5.0823 -1.7723 -4.1102 C 0 0 0 0 0 0 3.7279 -2.0190 -3.8131 C 0 0 0 0 0 0 7.7490 -1.9926 -3.6447 Cl 0 0 0 0 0 0 1.7621 2.3810 0.8468 H 0 0 0 0 0 0 -0.4420 1.2634 1.2190 H 0 0 0 0 0 0 -0.6454 -1.2233 0.7551 H 0 0 0 0 0 0 3.3784 -1.4582 -0.3480 H 0 0 0 0 0 0 3.7068 1.0293 0.0492 H 0 0 0 0 0 0 -1.9290 -5.0805 1.4430 H 0 0 0 0 0 0 -2.9270 -7.1523 2.3780 H 0 0 0 0 0 0 1.5347 -7.3827 0.1109 H 0 0 0 0 0 0 -0.1258 -10.9417 2.6981 H 0 0 0 0 0 0 -0.9295 -11.2392 1.1399 H 0 0 0 0 0 0 1.6734 -3.5179 -3.2184 H 0 0 0 0 0 0 4.1694 -3.9623 -1.0216 H 0 0 0 0 0 0 6.5311 -3.5052 -1.5537 H 0 0 0 0 0 0 5.3510 -1.1802 -4.9739 H 0 0 0 0 0 0 2.9684 -1.6053 -4.4620 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M CHG 1 4 1 M END > ZINC02388169 > 92.7986 > 5.15868e-05 > 1 > ZINC02388169-1234 $$$$ ZINC02388183 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.5390 9.5855 -3.2236 C 0 0 0 0 0 0 0.3965 8.4107 -3.0193 C 0 0 0 0 0 0 0.3279 7.2951 -3.8775 C 0 0 0 0 0 0 1.2029 6.2075 -3.6956 C 0 0 0 0 0 0 2.1419 6.2196 -2.6458 C 0 0 0 0 0 0 2.2222 7.3475 -1.7958 C 0 0 0 0 0 0 1.3477 8.4349 -1.9800 C 0 0 0 0 0 0 2.9550 5.1569 -2.4930 N 0 0 0 0 0 0 3.5184 4.7511 -1.2862 C 0 0 0 0 0 0 3.0268 4.1468 -0.1991 C 0 0 0 0 0 0 4.0542 3.8705 0.7604 C 0 0 0 0 0 0 3.9566 3.2932 1.8412 O 0 0 0 0 0 0 5.1644 4.3681 0.1864 N 0 0 0 0 0 0 4.9351 4.8844 -1.0393 C 0 0 0 0 0 0 5.7612 5.3478 -1.8171 O 0 0 0 0 0 0 6.3960 4.5167 0.8725 C 0 0 0 0 0 0 7.4744 3.5996 0.6906 C 0 0 0 0 0 0 8.5633 3.9364 1.4508 C 0 0 0 0 0 0 8.2803 5.3832 2.3897 S 0 0 0 0 0 0 6.6582 5.5480 1.7498 C 0 0 0 0 0 0 5.8247 6.6830 2.1787 C 0 0 0 0 0 0 4.6708 6.8408 1.7614 O 0 0 0 0 0 0 6.4327 7.5043 3.0471 O 0 0 0 0 0 0 5.7453 8.6426 3.5352 C 0 0 0 0 0 0 1.6947 3.7082 -0.0105 N 0 3 0 0 0 0 1.4558 2.3975 0.2766 C 0 0 0 0 0 0 0.1346 1.9322 0.4540 C 0 0 0 0 0 0 -0.9354 2.8410 0.3306 C 0 0 0 0 0 0 -0.6630 4.1924 0.0387 C 0 0 0 0 0 0 0.6773 4.6026 -0.1273 C 0 0 0 0 0 0 -1.4639 9.4370 -2.6658 H 0 0 0 0 0 0 -0.0806 10.5156 -2.8852 H 0 0 0 0 0 0 -0.7911 9.7049 -4.2781 H 0 0 0 0 0 0 -0.3907 7.2741 -4.6852 H 0 0 0 0 0 0 1.1382 5.3642 -4.3690 H 0 0 0 0 0 0 2.9592 7.4099 -1.0074 H 0 0 0 0 0 0 1.4194 9.2965 -1.3304 H 0 0 0 0 0 0 3.6685 5.1929 -3.2218 H 0 0 0 0 0 0 7.4254 2.7474 0.0276 H 0 0 0 0 0 0 9.5190 3.4332 1.5180 H 0 0 0 0 0 0 4.8401 8.3513 4.0695 H 0 0 0 0 0 0 6.3846 9.1945 4.2243 H 0 0 0 0 0 0 5.4691 9.3103 2.7181 H 0 0 0 0 0 0 2.3128 1.7429 0.3538 H 0 0 0 0 0 0 -0.0606 0.8907 0.6841 H 0 0 0 0 0 0 -1.9573 2.5050 0.4646 H 0 0 0 0 0 0 -1.4751 4.9053 -0.0507 H 0 0 0 0 0 0 0.9452 5.6279 -0.3227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M CHG 1 25 1 M END > ZINC02388183 > 66.6949 > 8.86774e-05 > 1 > ZINC02388183-1235 $$$$ ZINC02395338 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -2.5887 -2.0496 -0.0471 C 0 0 0 0 0 0 -1.0900 -1.8144 -0.0384 C 0 0 0 0 0 0 -0.1562 -2.8691 -0.0518 C 0 0 0 0 0 0 -0.5271 -4.2329 -0.0744 C 0 0 0 0 0 0 0.4690 -5.2278 -0.0867 C 0 0 0 0 0 0 1.8278 -4.8620 -0.0765 C 0 0 0 0 0 0 2.1853 -3.5007 -0.0539 C 0 0 0 0 0 0 1.2061 -2.4898 -0.0414 C 0 0 0 0 0 0 1.5638 -1.1987 -0.0199 N 0 0 0 0 0 0 0.6051 -0.2827 -0.0088 C 0 0 0 0 0 0 -0.7007 -0.5276 -0.0169 N 0 0 0 0 0 0 0.9116 1.0613 0.0134 N 0 0 0 0 0 0 2.0153 1.8846 0.0298 C 0 0 0 0 0 0 3.2417 1.3809 0.0241 N 0 0 0 0 0 0 4.2760 2.2397 0.0423 C 0 0 0 0 0 0 4.0783 3.6279 0.0692 C 0 0 0 0 0 0 2.7401 4.0529 0.0665 C 0 0 0 0 0 0 1.7159 3.1798 0.0498 N 0 0 0 0 0 0 2.3705 5.5248 0.0844 C 0 0 0 0 0 0 3.5141 6.4102 -0.4462 C 0 0 2 0 0 0 3.6180 6.1809 -1.5085 H 0 0 0 0 0 0 4.8664 6.0631 0.2082 C 0 0 0 0 0 0 5.2147 4.5779 0.0857 C 0 0 0 0 0 0 6.3928 4.2366 0.0289 O 0 0 0 0 0 0 3.1869 7.8933 -0.3295 C 0 0 0 0 0 0 3.0739 8.5065 0.9385 C 0 0 0 0 0 0 2.7695 9.8784 1.0389 C 0 0 0 0 0 0 2.5762 10.6454 -0.1247 C 0 0 0 0 0 0 2.6872 10.0403 -1.3901 C 0 0 0 0 0 0 2.9915 8.6686 -1.4937 C 0 0 0 0 0 0 2.2836 11.9629 -0.0268 F 0 0 0 0 0 0 -2.8811 -2.5969 -0.9429 H 0 0 0 0 0 0 -2.8870 -2.6247 0.8293 H 0 0 0 0 0 0 -3.1383 -1.1077 -0.0342 H 0 0 0 0 0 0 -1.5652 -4.5295 -0.0825 H 0 0 0 0 0 0 0.1924 -6.2738 -0.1040 H 0 0 0 0 0 0 2.5952 -5.6225 -0.0858 H 0 0 0 0 0 0 3.2228 -3.2036 -0.0458 H 0 0 0 0 0 0 0.0722 1.6073 0.0200 H 0 0 0 0 0 0 5.2651 1.8049 0.0373 H 0 0 0 0 0 0 1.4675 5.6836 -0.5069 H 0 0 0 0 0 0 2.1226 5.7897 1.1125 H 0 0 0 0 0 0 4.8609 6.3207 1.2669 H 0 0 0 0 0 0 5.6644 6.6459 -0.2530 H 0 0 0 0 0 0 3.2188 7.9327 1.8423 H 0 0 0 0 0 0 2.6831 10.3483 2.0075 H 0 0 0 0 0 0 2.5379 10.6340 -2.2799 H 0 0 0 0 0 0 3.0729 8.2207 -2.4737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 25 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02395338 > 20_R_25_22_19_21 > -165.345 > 0.000105979 > 1 > 20_R_25_22_19_21 > 20_R_25_22_19_21 > ZINC02395338-1236 $$$$ ZINC02397691 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 -0.7091 -6.6025 -1.8067 C 0 0 0 0 0 0 -1.7129 -6.6274 -0.8010 O 0 0 0 0 0 0 -1.6490 -7.5908 0.1852 C 0 0 0 0 0 0 -0.5975 -8.5413 0.2592 C 0 0 0 0 0 0 -0.5745 -9.5151 1.2746 C 0 0 0 0 0 0 -1.6017 -9.5576 2.2316 C 0 0 0 0 0 0 -2.6483 -8.6209 2.1715 C 0 0 0 0 0 0 -2.6826 -7.6338 1.1607 C 0 0 0 0 0 0 -3.8009 -6.6811 1.1767 C 0 0 0 0 0 0 -5.0636 -7.0730 1.4016 N 0 0 0 0 0 0 -5.8317 -5.9274 1.4054 N 0 0 0 0 0 0 -4.9711 -4.9346 1.1903 C 0 0 0 0 0 0 -3.7000 -5.3389 1.0420 N 0 0 0 0 0 0 -2.5757 -4.5542 0.8145 N 0 0 0 0 0 0 -2.6598 -3.1800 0.6353 C 0 0 0 0 0 0 -3.8249 -2.5009 0.7118 C 0 0 0 0 0 0 -5.3942 -3.2320 1.0996 S 0 0 0 0 0 0 -1.4098 -2.5135 0.2276 C 0 0 0 0 0 0 -1.4150 -1.5307 -0.7862 C 0 0 0 0 0 0 -0.2139 -0.9060 -1.1745 C 0 0 0 0 0 0 1.0002 -1.2552 -0.5492 C 0 0 0 0 0 0 2.2053 -0.6333 -0.9359 C 0 0 0 0 0 0 3.4151 -0.9838 -0.3051 C 0 0 0 0 0 0 3.4239 -1.9556 0.7143 C 0 0 0 0 0 0 2.2231 -2.5802 1.1044 C 0 0 0 0 0 0 1.0093 -2.2346 0.4747 C 0 0 0 0 0 0 -0.1949 -2.8579 0.8604 C 0 0 0 0 0 0 -0.6886 -7.5335 -2.3748 H 0 0 0 0 0 0 -0.9243 -5.7950 -2.5068 H 0 0 0 0 0 0 0.2777 -6.4130 -1.3821 H 0 0 0 0 0 0 0.2094 -8.5519 -0.4572 H 0 0 0 0 0 0 0.2308 -10.2345 1.3157 H 0 0 0 0 0 0 -1.5901 -10.3077 3.0097 H 0 0 0 0 0 0 -3.4379 -8.6582 2.9093 H 0 0 0 0 0 0 -1.7429 -5.0592 0.5380 H 0 0 0 0 0 0 -3.8549 -1.4353 0.5377 H 0 0 0 0 0 0 -2.3356 -1.2607 -1.2828 H 0 0 0 0 0 0 -0.2301 -0.1597 -1.9552 H 0 0 0 0 0 0 2.2075 0.1151 -1.7150 H 0 0 0 0 0 0 4.3366 -0.5044 -0.6023 H 0 0 0 0 0 0 4.3524 -2.2211 1.1988 H 0 0 0 0 0 0 2.2395 -3.3227 1.8888 H 0 0 0 0 0 0 -0.1872 -3.5933 1.6514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 M END > ZINC02397691 > 36.6255 > 8.8805e-05 > 1 > ZINC02397691-1237 $$$$ ZINC02400123 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.7119 16.3646 -0.5111 C 0 0 0 0 0 0 -2.5675 15.0689 0.2603 C 0 0 0 0 0 0 -2.3636 15.0913 1.6530 C 0 0 0 0 0 0 -2.2278 13.8848 2.3626 C 0 0 0 0 0 0 -2.2997 12.6469 1.6901 C 0 0 0 0 0 0 -2.5166 12.6145 0.2898 C 0 0 0 0 0 0 -2.6418 13.8354 -0.4171 C 0 0 0 0 0 0 -2.5650 11.3414 -0.3428 N 0 0 0 0 0 0 -3.0132 10.9827 -1.5584 C 0 0 0 0 0 0 -3.4822 11.7555 -2.3899 O 0 0 0 0 0 0 -2.9264 9.4967 -1.9020 C 0 0 0 0 0 0 -2.4305 8.4163 -0.5183 S 0 0 0 0 0 0 -2.4318 6.7835 -1.1820 C 0 0 0 0 0 0 -2.1316 5.6630 -0.4135 C 0 0 0 0 0 0 -2.1576 4.3944 -1.0368 C 0 0 0 0 0 0 -1.8067 3.4441 0.0086 C 0 0 0 0 0 0 -1.6414 2.0442 0.1133 C 0 0 0 0 0 0 -1.2809 1.4486 1.3422 C 0 0 0 0 0 0 -1.0786 2.2423 2.4917 C 0 0 0 0 0 0 -1.2356 3.6403 2.4198 C 0 0 0 0 0 0 -1.5943 4.2151 1.1896 C 0 0 0 0 0 0 -1.7939 5.5543 0.9201 O 0 0 0 0 0 0 -2.4607 4.2564 -2.3313 N 0 0 0 0 0 0 -2.7294 5.4047 -2.9613 C 0 0 0 0 0 0 -2.7348 6.6471 -2.4793 N 0 0 0 0 0 0 -2.1486 11.3628 2.4893 C 0 0 0 0 0 0 -2.2445 17.1940 0.0202 H 0 0 0 0 0 0 -2.2405 16.2846 -1.4911 H 0 0 0 0 0 0 -3.7667 16.5990 -0.6561 H 0 0 0 0 0 0 -2.3086 16.0319 2.1821 H 0 0 0 0 0 0 -2.0682 13.9179 3.4305 H 0 0 0 0 0 0 -2.7896 13.8491 -1.4861 H 0 0 0 0 0 0 -2.2681 10.5608 0.2230 H 0 0 0 0 0 0 -2.2179 9.3724 -2.7212 H 0 0 0 0 0 0 -3.8984 9.1700 -2.2727 H 0 0 0 0 0 0 -1.7954 1.4332 -0.7642 H 0 0 0 0 0 0 -1.1593 0.3762 1.4021 H 0 0 0 0 0 0 -0.8030 1.7779 3.4276 H 0 0 0 0 0 0 -1.0843 4.2609 3.2907 H 0 0 0 0 0 0 -2.9761 5.3130 -4.0082 H 0 0 0 0 0 0 -1.2724 10.8062 2.1559 H 0 0 0 0 0 0 -2.0287 11.5680 3.5533 H 0 0 0 0 0 0 -3.0304 10.7325 2.3699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 25 2 0 0 0 13 14 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02400123 > -85.3579 > 7.11156e-05 > 1 > ZINC02400123-1238 $$$$ ZINC02401156 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.8481 -11.1941 1.2343 C 0 0 0 0 0 0 3.0885 -10.5503 0.1655 N 0 0 0 0 0 0 2.4223 -11.3114 -0.7415 C 0 0 0 0 0 0 2.4054 -12.5429 -0.7195 O 0 0 0 0 0 0 1.6940 -10.5390 -1.8067 C 0 0 0 0 0 0 0.9923 -11.2096 -2.8331 C 0 0 0 0 0 0 0.3315 -10.4754 -3.8364 C 0 0 0 0 0 0 0.3744 -9.0688 -3.8204 C 0 0 0 0 0 0 1.0713 -8.3949 -2.7984 C 0 0 0 0 0 0 1.7275 -9.1235 -1.7787 C 0 0 0 0 0 0 2.4702 -8.4526 -0.6850 C 0 0 0 0 0 0 3.1044 -9.1658 0.1912 N 0 0 0 0 0 0 2.5547 -6.9932 -0.5175 C 0 0 0 0 0 0 3.8139 -6.3638 -0.5707 C 0 0 0 0 0 0 3.8880 -4.9666 -0.4030 C 0 0 0 0 0 0 2.7168 -4.2028 -0.1900 C 0 0 0 0 0 0 1.4624 -4.8591 -0.1170 C 0 0 0 0 0 0 1.3768 -6.2562 -0.2838 C 0 0 0 0 0 0 2.8266 -2.7166 0.0043 C 0 0 0 0 0 0 3.8248 -2.2298 0.5306 O 0 0 0 0 0 0 1.8109 -2.0095 -0.5198 N 0 0 0 0 0 0 1.5838 -0.6067 -0.5004 C 0 0 0 0 0 0 0.6459 -0.0895 -1.4209 C 0 0 0 0 0 0 0.3568 1.2888 -1.4479 C 0 0 0 0 0 0 0.9968 2.1616 -0.5498 C 0 0 0 0 0 0 1.9241 1.6554 0.3784 C 0 0 0 0 0 0 2.2160 0.2777 0.4084 C 0 0 0 0 0 0 0.7167 3.4850 -0.5766 F 0 0 0 0 0 0 4.6159 -11.8473 0.8171 H 0 0 0 0 0 0 4.3434 -10.4686 1.8809 H 0 0 0 0 0 0 3.1898 -11.8017 1.8569 H 0 0 0 0 0 0 0.9663 -12.2906 -2.8519 H 0 0 0 0 0 0 -0.2018 -10.9934 -4.6209 H 0 0 0 0 0 0 -0.1255 -8.5062 -4.5957 H 0 0 0 0 0 0 1.0994 -7.3155 -2.8117 H 0 0 0 0 0 0 4.7134 -6.9417 -0.7313 H 0 0 0 0 0 0 4.8514 -4.4758 -0.4340 H 0 0 0 0 0 0 0.5592 -4.3027 0.0881 H 0 0 0 0 0 0 0.4199 -6.7553 -0.2188 H 0 0 0 0 0 0 1.1438 -2.5625 -1.0312 H 0 0 0 0 0 0 0.1433 -0.7410 -2.1206 H 0 0 0 0 0 0 -0.3562 1.6829 -2.1566 H 0 0 0 0 0 0 2.4103 2.3273 1.0700 H 0 0 0 0 0 0 2.9245 -0.0756 1.1429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02401156 > 44.0896 > 6.83069e-05 > 1 > ZINC02401156-1239 $$$$ ZINC02402475 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -7.1374 7.3867 -0.2896 C 0 0 0 0 0 0 -6.8844 5.8941 -0.3416 C 0 0 0 0 0 0 -5.9547 5.3648 -1.2598 C 0 0 0 0 0 0 -5.7210 3.9766 -1.3070 C 0 0 0 0 0 0 -6.4114 3.1075 -0.4334 C 0 0 0 0 0 0 -7.3460 3.6406 0.4790 C 0 0 0 0 0 0 -7.5801 5.0287 0.5273 C 0 0 0 0 0 0 -6.1601 1.6691 -0.4607 C 0 0 0 0 0 0 -7.1441 0.7618 -0.4758 N 0 0 0 0 0 0 -6.5261 -0.4718 -0.5101 N 0 0 0 0 0 0 -5.2209 -0.2057 -0.5010 C 0 0 0 0 0 0 -4.9333 1.1052 -0.4610 N 0 0 0 0 0 0 -3.6792 1.7091 -0.4127 N 0 0 0 0 0 0 -2.5066 0.9641 -0.4114 C 0 0 0 0 0 0 -2.4952 -0.3866 -0.4299 C 0 0 0 0 0 0 -3.9424 -1.4094 -0.5175 S 0 0 0 0 0 0 -1.2564 1.7330 -0.2780 C 0 0 0 0 0 0 -1.0690 2.9071 -1.0375 C 0 0 0 0 0 0 0.1253 3.6431 -0.9175 C 0 0 0 0 0 0 1.1494 3.2229 -0.0462 C 0 0 0 0 0 0 0.9601 2.0396 0.7102 C 0 0 0 0 0 0 -0.2331 1.3001 0.5916 C 0 0 0 0 0 0 2.2812 4.0060 0.0070 O 0 0 0 0 0 0 3.3359 3.6016 0.8676 C 0 0 0 0 0 0 -6.9745 7.8449 -1.2656 H 0 0 0 0 0 0 -8.1643 7.5970 0.0114 H 0 0 0 0 0 0 -6.4658 7.8581 0.4282 H 0 0 0 0 0 0 -5.4238 6.0204 -1.9354 H 0 0 0 0 0 0 -5.0213 3.5786 -2.0278 H 0 0 0 0 0 0 -7.8844 2.9796 1.1439 H 0 0 0 0 0 0 -8.2979 5.4235 1.2323 H 0 0 0 0 0 0 -3.6605 2.7113 -0.2847 H 0 0 0 0 0 0 -1.5619 -0.9299 -0.4016 H 0 0 0 0 0 0 -1.8294 3.2431 -1.7267 H 0 0 0 0 0 0 0.2639 4.5395 -1.5040 H 0 0 0 0 0 0 1.7149 1.6770 1.3906 H 0 0 0 0 0 0 -0.3610 0.4054 1.1835 H 0 0 0 0 0 0 3.0134 3.5773 1.9094 H 0 0 0 0 0 0 3.7270 2.6228 0.5864 H 0 0 0 0 0 0 4.1550 4.3169 0.7933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC02402475 > 27.0263 > 8.81147e-05 > 1 > ZINC02402475-1240 $$$$ ZINC02402547 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.2422 0.8001 -0.6959 C 0 0 0 0 0 0 -1.1730 1.6833 -0.0857 C 0 0 0 0 0 0 -1.5343 2.8626 0.5961 C 0 0 0 0 0 0 -0.5382 3.6780 1.1649 C 0 0 0 0 0 0 0.8187 3.3188 1.0538 C 0 0 0 0 0 0 1.1934 2.1425 0.3667 C 0 0 0 0 0 0 0.1872 1.3253 -0.1933 C 0 0 0 0 0 0 2.4793 1.7515 0.2578 N 0 0 0 0 0 0 3.6808 2.3893 0.0858 C 0 0 0 0 0 0 3.7221 3.7117 0.1065 N 0 0 0 0 0 0 4.9225 4.2917 -0.0781 C 0 0 0 0 0 0 6.0842 3.5325 -0.2860 C 0 0 0 0 0 0 5.9114 2.1382 -0.2819 C 0 0 0 0 0 0 4.7040 1.5716 -0.1004 N 0 0 0 0 0 0 7.0782 1.1892 -0.4855 C 0 0 0 0 0 0 8.4242 1.8506 -0.1334 C 0 0 2 0 0 0 8.4141 2.0224 0.9447 H 0 0 0 0 0 0 8.5795 3.2355 -0.7932 C 0 0 0 0 0 0 7.4071 4.1692 -0.4835 C 0 0 0 0 0 0 7.5965 5.3812 -0.4325 O 0 0 0 0 0 0 9.6042 0.9370 -0.4383 C 0 0 0 0 0 0 9.9274 0.6018 -1.7725 C 0 0 0 0 0 0 11.0192 -0.2452 -2.0470 C 0 0 0 0 0 0 11.7940 -0.7622 -0.9924 C 0 0 0 0 0 0 11.4769 -0.4323 0.3381 C 0 0 0 0 0 0 10.3857 0.4145 0.6157 C 0 0 0 0 0 0 12.8421 -1.5759 -1.2576 F 0 0 0 0 0 0 -2.5368 0.0234 0.0102 H 0 0 0 0 0 0 -3.1274 1.3812 -0.9563 H 0 0 0 0 0 0 -1.8778 0.3197 -1.6044 H 0 0 0 0 0 0 -2.5731 3.1464 0.6874 H 0 0 0 0 0 0 -0.8120 4.5814 1.6895 H 0 0 0 0 0 0 1.5677 3.9544 1.5029 H 0 0 0 0 0 0 0.4542 0.4188 -0.7167 H 0 0 0 0 0 0 2.5960 0.7637 0.1169 H 0 0 0 0 0 0 4.9445 5.3717 -0.0586 H 0 0 0 0 0 0 6.9314 0.2924 0.1183 H 0 0 0 0 0 0 7.0660 0.8707 -1.5281 H 0 0 0 0 0 0 8.6571 3.1414 -1.8760 H 0 0 0 0 0 0 9.5004 3.7099 -0.4523 H 0 0 0 0 0 0 9.3434 0.9894 -2.5945 H 0 0 0 0 0 0 11.2675 -0.5019 -3.0662 H 0 0 0 0 0 0 12.0752 -0.8319 1.1435 H 0 0 0 0 0 0 10.1569 0.6572 1.6436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02402547 > 16_R_21_18_15_17 > -101.609 > 0.000119289 > 1 > 16_R_21_18_15_17 > 16_R_21_18_15_17 > ZINC02402547-1241 $$$$ ZINC02402548 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.5554 0.3056 -1.2943 C 0 0 0 0 0 0 -0.6916 1.3889 -0.6821 C 0 0 0 0 0 0 0.4880 1.0496 0.0105 C 0 0 0 0 0 0 1.2848 2.0618 0.5773 C 0 0 0 0 0 0 0.9040 3.4123 0.4574 C 0 0 0 0 0 0 -0.2810 3.7638 -0.2237 C 0 0 0 0 0 0 -1.0710 2.7423 -0.7986 C 0 0 0 0 0 0 -0.6006 5.0693 -0.3337 N 0 0 0 0 0 0 -1.7665 5.7910 -0.3277 C 0 0 0 0 0 0 -2.9251 5.1524 -0.3011 N 0 0 0 0 0 0 -4.0410 5.9048 -0.2846 C 0 0 0 0 0 0 -3.9853 7.3069 -0.2933 C 0 0 0 0 0 0 -2.6971 7.8666 -0.3266 C 0 0 0 0 0 0 -1.5893 7.1021 -0.3384 N 0 0 0 0 0 0 -2.4803 9.3687 -0.3478 C 0 0 0 0 0 0 -3.7156 10.1195 -0.8804 C 0 0 1 0 0 0 -3.8092 9.8556 -1.9356 H 0 0 0 0 0 0 -5.0167 9.6519 -0.1979 C 0 0 0 0 0 0 -5.2126 8.1363 -0.2814 C 0 0 0 0 0 0 -6.3496 7.6743 -0.3130 O 0 0 0 0 0 0 -3.5406 11.6305 -0.8022 C 0 0 0 0 0 0 -3.4763 12.2825 0.4499 C 0 0 0 0 0 0 -3.3128 13.6803 0.5146 C 0 0 0 0 0 0 -3.2123 14.4348 -0.6687 C 0 0 0 0 0 0 -3.2753 13.7912 -1.9183 C 0 0 0 0 0 0 -3.4388 12.3934 -1.9863 C 0 0 0 0 0 0 -3.0549 15.7772 -0.6050 F 0 0 0 0 0 0 -2.3526 0.0274 -0.6046 H 0 0 0 0 0 0 -2.0106 0.6528 -2.2224 H 0 0 0 0 0 0 -0.9684 -0.5850 -1.5201 H 0 0 0 0 0 0 0.7857 0.0154 0.1093 H 0 0 0 0 0 0 2.1897 1.8023 1.1067 H 0 0 0 0 0 0 1.5285 4.1733 0.9018 H 0 0 0 0 0 0 -1.9751 2.9934 -1.3341 H 0 0 0 0 0 0 0.1839 5.6914 -0.2529 H 0 0 0 0 0 0 -4.9811 5.3728 -0.2636 H 0 0 0 0 0 0 -1.6062 9.6046 -0.9567 H 0 0 0 0 0 0 -2.2473 9.6825 0.6699 H 0 0 0 0 0 0 -5.8761 10.1389 -0.6599 H 0 0 0 0 0 0 -5.0243 9.9342 0.8545 H 0 0 0 0 0 0 -3.5514 11.7191 1.3685 H 0 0 0 0 0 0 -3.2638 14.1799 1.4709 H 0 0 0 0 0 0 -3.1977 14.3754 -2.8234 H 0 0 0 0 0 0 -3.4851 11.9162 -2.9547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02402548 > 16_S_21_18_15_17 > -101.591 > 9.87144e-05 > 1 > 16_S_21_18_15_17 > 16_S_21_18_15_17 > ZINC02402548-1242 $$$$ ZINC02403521 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.7051 9.9630 -0.8053 C 0 0 0 0 0 0 4.9675 8.4795 -1.1443 C 0 0 0 0 0 0 6.0573 7.9648 -0.1835 C 0 0 0 0 0 0 5.4905 8.4161 -2.5930 C 0 0 0 0 0 0 3.7095 7.6017 -1.0122 C 0 0 0 0 0 0 2.4574 8.1262 -0.6064 C 0 0 0 0 0 0 1.3281 7.2918 -0.4953 C 0 0 0 0 0 0 1.4242 5.9158 -0.7897 C 0 0 0 0 0 0 2.6666 5.3826 -1.1839 C 0 0 0 0 0 0 3.7946 6.2178 -1.2954 C 0 0 0 0 0 0 0.2529 5.0484 -0.6983 C 0 0 0 0 0 0 0.2764 3.8617 -0.0797 N 0 0 0 0 0 0 -0.9998 3.3479 -0.1903 N 0 0 0 0 0 0 -1.6832 4.2625 -0.8767 C 0 0 0 0 0 0 -0.9556 5.3351 -1.2272 N 0 0 0 0 0 0 -1.3600 6.4438 -1.9668 N 0 0 0 0 0 0 -2.6571 6.5706 -2.4474 C 0 0 0 0 0 0 -3.6057 5.6277 -2.2578 C 0 0 0 0 0 0 -3.3742 4.1317 -1.3321 S 0 0 0 0 0 0 -2.9205 7.7569 -3.2814 C 0 0 0 0 0 0 -3.6583 7.6440 -4.4804 C 0 0 0 0 0 0 -3.9075 8.7850 -5.2681 C 0 0 0 0 0 0 -3.4260 10.0436 -4.8592 C 0 0 0 0 0 0 -2.6964 10.1623 -3.6606 C 0 0 0 0 0 0 -2.4447 9.0224 -2.8721 C 0 0 0 0 0 0 4.3633 10.0875 0.2230 H 0 0 0 0 0 0 5.6124 10.5591 -0.9105 H 0 0 0 0 0 0 3.9587 10.4027 -1.4678 H 0 0 0 0 0 0 6.3571 6.9418 -0.4104 H 0 0 0 0 0 0 6.9569 8.5791 -0.2340 H 0 0 0 0 0 0 5.7083 7.9793 0.8497 H 0 0 0 0 0 0 4.7326 8.7562 -3.2996 H 0 0 0 0 0 0 6.3701 9.0465 -2.7274 H 0 0 0 0 0 0 5.7765 7.4054 -2.8840 H 0 0 0 0 0 0 2.3352 9.1707 -0.3653 H 0 0 0 0 0 0 0.3881 7.7107 -0.1661 H 0 0 0 0 0 0 2.7533 4.3271 -1.4019 H 0 0 0 0 0 0 4.7336 5.7800 -1.6001 H 0 0 0 0 0 0 -0.6428 7.1080 -2.2226 H 0 0 0 0 0 0 -4.5960 5.7525 -2.6711 H 0 0 0 0 0 0 -4.0260 6.6826 -4.8089 H 0 0 0 0 0 0 -4.4683 8.6937 -6.1871 H 0 0 0 0 0 0 -3.6200 10.9183 -5.4634 H 0 0 0 0 0 0 -2.3348 11.1298 -3.3434 H 0 0 0 0 0 0 -1.8994 9.1294 -1.9459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC02403521 > 24.4006 > 3.45006e-05 > 1 > ZINC02403521-1243 $$$$ ZINC02404098 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 3.3863 -0.8854 -0.0529 C 0 0 0 0 0 0 2.2230 0.0769 -0.2215 C 0 0 0 0 0 0 0.9351 -0.4411 -0.4728 C 0 0 0 0 0 0 -0.1612 0.4231 -0.6349 C 0 0 0 0 0 0 0.0266 1.8127 -0.5457 C 0 0 0 0 0 0 1.3108 2.3379 -0.2940 C 0 0 0 0 0 0 2.4388 1.4744 -0.1270 C 0 0 0 0 0 0 3.6900 1.9440 0.1152 N 0 0 0 0 0 0 3.8012 3.2974 0.1877 C 0 0 0 0 0 0 2.7713 4.2286 0.0445 C 0 0 0 0 0 0 1.4799 3.7374 -0.2079 C 0 0 0 0 0 0 3.2809 5.5330 0.1836 C 0 0 0 0 0 0 4.5817 5.4725 0.4229 N 0 0 0 0 0 0 4.8985 4.1303 0.4164 N 0 0 0 0 0 0 6.2752 3.7503 0.6423 C 0 0 0 0 0 0 2.4779 6.6979 0.1209 N 0 0 0 0 0 0 2.8702 7.9727 -0.0387 C 0 0 0 0 0 0 4.0219 8.3484 -0.2396 O 0 0 0 0 0 0 1.7397 8.9570 0.0288 C 0 0 0 0 0 0 0.9246 8.9889 1.1849 C 0 0 0 0 0 0 -0.1319 9.9135 1.2936 C 0 0 0 0 0 0 -0.3825 10.8175 0.2456 C 0 0 0 0 0 0 0.4230 10.7934 -0.9084 C 0 0 0 0 0 0 1.4821 9.8710 -1.0258 C 0 0 0 0 0 0 2.4822 9.8668 -2.6504 Br 0 0 0 0 0 0 4.1486 -0.6859 -0.8064 H 0 0 0 0 0 0 3.8396 -0.7556 0.9302 H 0 0 0 0 0 0 3.0727 -1.9243 -0.1505 H 0 0 0 0 0 0 0.7831 -1.5083 -0.5433 H 0 0 0 0 0 0 -1.1446 0.0183 -0.8283 H 0 0 0 0 0 0 -0.8210 2.4703 -0.6726 H 0 0 0 0 0 0 0.6458 4.4108 -0.3338 H 0 0 0 0 0 0 6.9140 4.2265 -0.1014 H 0 0 0 0 0 0 6.5837 4.0657 1.6388 H 0 0 0 0 0 0 6.3804 2.6680 0.5617 H 0 0 0 0 0 0 1.4845 6.5677 0.1884 H 0 0 0 0 0 0 1.1239 8.3168 2.0079 H 0 0 0 0 0 0 -0.7429 9.9377 2.1853 H 0 0 0 0 0 0 -1.1892 11.5321 0.3261 H 0 0 0 0 0 0 0.2285 11.4844 -1.7158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC02404098 > 5.64313 > 0.000140973 > 1 > ZINC02404098-1244 $$$$ ZINC02404888 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.8857 -8.8487 -3.7441 C 0 0 0 0 0 0 1.1221 -7.5850 -2.9433 C 0 0 0 0 0 0 1.3996 -7.6602 -1.5649 C 0 0 0 0 0 0 1.6167 -6.4825 -0.8229 C 0 0 0 0 0 0 1.5607 -5.2077 -1.4355 C 0 0 0 0 0 0 1.2789 -5.1527 -2.8212 C 0 0 0 0 0 0 1.0606 -6.3258 -3.5703 C 0 0 0 0 0 0 1.7892 -3.9690 -0.6548 C 0 0 0 0 0 0 1.7181 -2.7371 -1.2330 N 0 0 0 0 0 0 2.0000 -1.9638 -0.1885 C 0 0 0 0 0 0 2.1873 -2.6417 0.9707 O 0 0 0 0 0 0 2.0573 -3.9998 0.6455 N 0 0 0 0 0 0 2.0085 -0.4789 -0.1595 C 0 0 0 0 0 0 0.6129 0.0889 0.1454 C 0 0 0 0 0 0 0.5844 1.6150 0.1565 C 0 0 0 0 0 0 1.6387 2.2452 0.1405 O 0 0 0 0 0 0 -0.6380 2.1697 0.1799 N 0 0 0 0 0 0 -1.0281 3.5390 0.1862 C 0 0 0 0 0 0 -0.1316 4.6229 0.3606 C 0 0 0 0 0 0 -0.6082 5.9484 0.3607 C 0 0 0 0 0 0 -1.9809 6.2076 0.1918 C 0 0 0 0 0 0 -2.8788 5.1369 0.0254 C 0 0 0 0 0 0 -2.4068 3.8102 0.0246 C 0 0 0 0 0 0 -3.5366 2.5159 -0.1763 Cl 0 0 0 0 0 0 -0.1733 -9.1075 -3.7343 H 0 0 0 0 0 0 1.1982 -8.7176 -4.7805 H 0 0 0 0 0 0 1.4480 -9.6849 -3.3274 H 0 0 0 0 0 0 1.4475 -8.6191 -1.0689 H 0 0 0 0 0 0 1.8294 -6.5600 0.2338 H 0 0 0 0 0 0 1.2295 -4.1944 -3.3179 H 0 0 0 0 0 0 0.8462 -6.2514 -4.6268 H 0 0 0 0 0 0 2.3692 -0.1148 -1.1222 H 0 0 0 0 0 0 2.7292 -0.1520 0.5913 H 0 0 0 0 0 0 0.2715 -0.2747 1.1152 H 0 0 0 0 0 0 -0.0943 -0.2747 -0.6013 H 0 0 0 0 0 0 -1.4146 1.5253 0.1517 H 0 0 0 0 0 0 0.9272 4.4697 0.5013 H 0 0 0 0 0 0 0.0847 6.7674 0.4927 H 0 0 0 0 0 0 -2.3446 7.2252 0.1923 H 0 0 0 0 0 0 -3.9336 5.3315 -0.1013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 M END > ZINC02404888 > -16.1846 > 0.000136315 > 1 > ZINC02404888-1245 $$$$ ZINC02405475 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 12.3133 -3.3174 3.0368 C 0 0 0 0 0 0 11.1256 -3.4627 3.9608 C 0 0 0 0 0 0 11.3855 -4.0240 5.1463 N 0 0 0 0 0 0 10.3244 -4.1403 5.9536 C 0 0 0 0 0 0 10.1504 -4.6764 7.2957 C 0 0 0 0 0 0 10.9711 -5.2739 8.2793 C 0 0 0 0 0 0 10.4318 -5.6870 9.5176 C 0 0 0 0 0 0 9.0595 -5.5102 9.7966 C 0 0 0 0 0 0 8.2155 -4.9180 8.8369 C 0 0 0 0 0 0 8.7691 -4.5134 7.6113 C 0 0 0 0 0 0 8.1109 -3.9191 6.5532 O 0 0 0 0 0 0 9.0420 -3.6949 5.5593 C 0 0 0 0 0 0 8.8999 -3.1246 4.2983 C 0 0 0 0 0 0 9.9639 -3.0092 3.4897 N 0 0 0 0 0 0 7.3557 -2.5316 3.6903 S 0 0 0 0 0 0 7.7211 -1.8748 2.0293 C 0 0 0 0 0 0 6.5205 -1.2882 1.2891 C 0 0 0 0 0 0 6.7039 -0.7438 0.2036 O 0 0 0 0 0 0 5.3246 -1.4043 1.8934 N 0 0 0 0 0 0 4.0374 -0.9664 1.4763 C 0 0 0 0 0 0 3.7300 -0.5744 0.1407 C 0 0 0 0 0 0 2.4249 -0.1622 -0.2125 C 0 0 0 0 0 0 1.4437 -0.1573 0.7894 C 0 0 0 0 0 0 1.7299 -0.5429 2.0811 C 0 0 0 0 0 0 3.0168 -0.9568 2.4592 C 0 0 0 0 0 0 0.6101 -0.4495 2.8426 O 0 0 0 0 0 0 -0.4002 0.0142 1.9833 C 0 0 0 0 0 0 0.1356 0.1908 0.6971 O 0 0 0 0 0 0 12.9238 -2.4699 3.3469 H 0 0 0 0 0 0 12.9306 -4.2153 3.0651 H 0 0 0 0 0 0 11.9962 -3.1555 2.0064 H 0 0 0 0 0 0 12.0218 -5.4105 8.0689 H 0 0 0 0 0 0 11.0757 -6.1418 10.2570 H 0 0 0 0 0 0 8.6554 -5.8292 10.7467 H 0 0 0 0 0 0 7.1633 -4.7759 9.0354 H 0 0 0 0 0 0 8.1471 -2.6720 1.4197 H 0 0 0 0 0 0 8.4852 -1.1019 2.1169 H 0 0 0 0 0 0 5.3773 -1.8351 2.8056 H 0 0 0 0 0 0 4.4786 -0.5875 -0.6367 H 0 0 0 0 0 0 2.1881 0.1374 -1.2224 H 0 0 0 0 0 0 3.2074 -1.2528 3.4799 H 0 0 0 0 0 0 -0.7864 0.9653 2.3520 H 0 0 0 0 0 0 -1.2113 -0.7139 1.9448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02405475 > -70.5485 > 0.000103942 > 1 > ZINC02405475-1246 $$$$ ZINC02406514 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.9534 -9.2419 2.7041 C 0 0 0 0 0 0 3.4406 -8.5355 1.4593 C 0 0 0 0 0 0 4.1614 -9.2848 0.6185 N 0 0 0 0 0 0 4.5800 -8.6455 -0.4802 C 0 0 0 0 0 0 5.3700 -9.0591 -1.6307 C 0 0 0 0 0 0 6.0050 -10.2428 -2.0707 C 0 0 0 0 0 0 6.7116 -10.2728 -3.2933 C 0 0 0 0 0 0 6.7969 -9.1181 -4.1006 C 0 0 0 0 0 0 6.1748 -7.9230 -3.6897 C 0 0 0 0 0 0 5.4766 -7.9118 -2.4711 C 0 0 0 0 0 0 4.8066 -6.8470 -1.9023 O 0 0 0 0 0 0 4.2689 -7.2856 -0.7092 C 0 0 0 0 0 0 3.5080 -6.6132 0.2419 C 0 0 0 0 0 0 3.0894 -7.2548 1.3430 N 0 0 0 0 0 0 3.0540 -4.9188 0.0729 S 0 0 0 0 0 0 2.0620 -4.5439 1.5563 C 0 0 0 0 0 0 1.5394 -3.1109 1.6382 C 0 0 0 0 0 0 0.7902 -2.8077 2.5628 O 0 0 0 0 0 0 1.9389 -2.2684 0.6690 N 0 0 0 0 0 0 1.6347 -0.8956 0.4604 C 0 0 0 0 0 0 1.0372 -0.0599 1.4330 C 0 0 0 0 0 0 0.7835 1.2947 1.1453 C 0 0 0 0 0 0 1.1203 1.8464 -0.1054 C 0 0 0 0 0 0 1.7259 1.0115 -1.0755 C 0 0 0 0 0 0 1.9813 -0.3438 -0.7904 C 0 0 0 0 0 0 0.8348 3.1802 -0.2970 O 0 0 0 0 0 0 1.1546 3.7606 -1.5527 C 0 0 0 0 0 0 2.0909 -9.8633 2.4653 H 0 0 0 0 0 0 3.7367 -9.8813 3.1111 H 0 0 0 0 0 0 2.6620 -8.5289 3.4756 H 0 0 0 0 0 0 5.9416 -11.1282 -1.4552 H 0 0 0 0 0 0 7.1905 -11.1876 -3.6125 H 0 0 0 0 0 0 7.3396 -9.1502 -5.0344 H 0 0 0 0 0 0 6.2310 -7.0311 -4.2962 H 0 0 0 0 0 0 2.6634 -4.7436 2.4435 H 0 0 0 0 0 0 1.2114 -5.2251 1.5920 H 0 0 0 0 0 0 2.5162 -2.7103 -0.0319 H 0 0 0 0 0 0 0.7680 -0.4282 2.4110 H 0 0 0 0 0 0 0.3248 1.9208 1.8964 H 0 0 0 0 0 0 2.0052 1.3866 -2.0477 H 0 0 0 0 0 0 2.4442 -0.9577 -1.5490 H 0 0 0 0 0 0 0.6152 3.2733 -2.3661 H 0 0 0 0 0 0 0.8638 4.8110 -1.5477 H 0 0 0 0 0 0 2.2264 3.7165 -1.7507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02406514 > -83.3816 > 0.000130527 > 1 > ZINC02406514-1247 $$$$ ZINC02407696 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -4.2786 5.6703 5.7972 C 0 0 0 0 0 0 -3.3417 5.5671 4.8420 C 0 0 0 0 0 0 -2.1822 4.5918 4.8783 C 0 0 0 0 0 0 -2.2074 3.6785 3.7498 N 0 0 0 0 0 0 -1.7148 3.9277 2.4633 C 0 0 0 0 0 0 -1.9190 2.8555 1.6234 C 0 0 0 0 0 0 -2.5477 1.8854 2.4535 C 0 0 0 0 0 0 -2.7354 2.3910 3.7634 C 0 0 0 0 0 0 -3.3089 1.7115 4.7968 N 0 0 0 0 0 0 -3.7076 0.4578 4.4696 C 0 0 0 0 0 0 -4.3218 -0.3447 5.4535 C 0 0 0 0 0 0 -4.7505 -1.6532 5.1657 C 0 0 0 0 0 0 -4.5671 -2.1788 3.8759 C 0 0 0 0 0 0 -3.9560 -1.3927 2.8823 C 0 0 0 0 0 0 -3.5199 -0.0789 3.1527 C 0 0 0 0 0 0 -2.9345 0.6358 2.1569 N 0 0 0 0 0 0 -1.4829 2.5969 -0.0709 S 0 0 0 0 0 0 -0.8312 3.8218 -0.5698 O 0 0 0 0 0 0 -2.6483 2.0477 -0.7836 O 0 0 0 0 0 0 -0.2292 1.3228 0.0292 C 0 0 0 0 0 0 1.1127 1.6842 0.2639 C 0 0 0 0 0 0 2.0965 0.6799 0.3714 C 0 0 0 0 0 0 1.7354 -0.6773 0.2485 C 0 0 0 0 0 0 0.3916 -1.0342 0.0168 C 0 0 0 0 0 0 -0.5945 -0.0329 -0.0929 C 0 0 0 0 0 0 2.9397 -1.9032 0.3856 Cl 0 0 0 0 0 0 -1.0984 5.1313 2.1120 N 0 0 0 0 0 0 -5.0832 6.3865 5.7124 H 0 0 0 0 0 0 -4.2592 5.0405 6.6752 H 0 0 0 0 0 0 -3.3956 6.2101 3.9746 H 0 0 0 0 0 0 -2.2007 4.0134 5.8031 H 0 0 0 0 0 0 -1.2410 5.1416 4.8701 H 0 0 0 0 0 0 -4.4658 0.0547 6.4466 H 0 0 0 0 0 0 -5.2200 -2.2503 5.9344 H 0 0 0 0 0 0 -4.8953 -3.1824 3.6458 H 0 0 0 0 0 0 -3.8204 -1.8010 1.8915 H 0 0 0 0 0 0 1.3788 2.7277 0.3543 H 0 0 0 0 0 0 3.1281 0.9482 0.5471 H 0 0 0 0 0 0 0.1182 -2.0752 -0.0759 H 0 0 0 0 0 0 -1.6293 -0.2940 -0.2658 H 0 0 0 0 0 0 -0.8150 5.2789 1.1441 H 0 0 0 0 0 0 -0.9784 5.9440 2.6986 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC02407696 > 92.8332 > 0.000111682 > 1 > ZINC02407696-1248 $$$$ ZINC02407922 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.1259 -1.6632 -2.9907 C 0 0 0 0 0 0 3.3923 -1.6923 -2.1505 C 0 0 0 0 0 0 4.5876 -1.2373 -2.7457 C 0 0 0 0 0 0 5.8012 -1.2680 -2.0354 C 0 0 0 0 0 0 5.8310 -1.7599 -0.7193 C 0 0 0 0 0 0 4.6453 -2.2112 -0.1125 C 0 0 0 0 0 0 3.4151 -2.1690 -0.8098 C 0 0 0 0 0 0 2.2452 -2.6550 -0.1438 N 0 0 0 0 0 0 2.2497 -4.0830 0.2378 C 0 0 0 0 0 0 2.5642 -5.0038 -0.9394 C 0 0 0 0 0 0 3.7862 -5.5704 -1.0672 C 0 0 0 0 0 0 4.1615 -6.4029 -2.2069 C 0 0 0 0 0 0 5.2562 -6.9410 -2.3328 O 0 0 0 0 0 0 3.2153 -6.5605 -3.1477 N 0 0 0 0 0 0 3.4677 -7.1258 -3.9418 H 0 0 0 0 0 0 1.9038 -6.0337 -3.0846 C 0 0 0 0 0 0 1.5288 -5.2522 -1.9689 C 0 0 0 0 0 0 0.2008 -4.7747 -1.8855 C 0 0 0 0 0 0 -0.7204 -5.0460 -2.9161 C 0 0 0 0 0 0 -0.3279 -5.8062 -4.0342 C 0 0 0 0 0 0 0.9851 -6.3061 -4.1180 C 0 0 0 0 0 0 1.1976 -1.8613 0.2204 C 0 0 0 0 0 0 0.1455 -2.3169 0.6730 O 0 0 0 0 0 0 1.2787 -0.3676 0.0162 C 0 0 0 0 0 0 0.1986 0.3047 -0.5996 C 0 0 0 0 0 0 0.2333 1.7015 -0.7824 C 0 0 0 0 0 0 1.3416 2.4432 -0.3331 C 0 0 0 0 0 0 2.4088 1.7889 0.3096 C 0 0 0 0 0 0 2.3729 0.3924 0.4942 C 0 0 0 0 0 0 1.3866 4.1520 -0.5599 Cl 0 0 0 0 0 0 1.6602 -0.6794 -2.9353 H 0 0 0 0 0 0 2.3569 -1.8673 -4.0364 H 0 0 0 0 0 0 1.3997 -2.4080 -2.6731 H 0 0 0 0 0 0 4.5808 -0.8668 -3.7609 H 0 0 0 0 0 0 6.7107 -0.9211 -2.5043 H 0 0 0 0 0 0 6.7642 -1.7916 -0.1757 H 0 0 0 0 0 0 4.6872 -2.5820 0.9012 H 0 0 0 0 0 0 3.0114 -4.2116 1.0066 H 0 0 0 0 0 0 1.3275 -4.4240 0.7103 H 0 0 0 0 0 0 4.5448 -5.3780 -0.3239 H 0 0 0 0 0 0 -0.1332 -4.1979 -1.0377 H 0 0 0 0 0 0 -1.7320 -4.6723 -2.8446 H 0 0 0 0 0 0 -1.0374 -6.0146 -4.8220 H 0 0 0 0 0 0 1.2750 -6.9012 -4.9718 H 0 0 0 0 0 0 -0.6613 -0.2569 -0.9372 H 0 0 0 0 0 0 -0.5919 2.2064 -1.2628 H 0 0 0 0 0 0 3.2538 2.3606 0.6644 H 0 0 0 0 0 0 3.1944 -0.0906 1.0025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02407922 > 40.1174 > 9.52803e-05 > 1 > ZINC02407922-1249 $$$$ ZINC02408212 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.2553 1.1983 -2.6552 C 0 0 0 0 0 0 -0.5243 1.6645 -1.4164 C 0 0 0 0 0 0 -2.0372 1.4651 -1.6171 C 0 0 0 0 0 0 0.0090 0.9774 -0.1400 C 0 0 0 0 0 0 -0.6602 1.4260 1.0676 N 0 0 0 0 0 0 -0.4428 2.6112 1.7729 C 0 0 0 0 0 0 -1.3643 2.4883 2.8152 C 0 0 0 0 0 0 -1.4337 3.5325 3.7528 C 0 0 0 0 0 0 -0.5681 4.6344 3.5767 C 0 0 0 0 0 0 -0.6048 5.7053 4.4946 C 0 0 0 0 0 0 0.2531 6.8076 4.3281 C 0 0 0 0 0 0 1.1476 6.8384 3.2434 C 0 0 0 0 0 0 1.1837 5.7690 2.3279 C 0 0 0 0 0 0 0.3357 4.6513 2.4697 C 0 0 0 0 0 0 0.4115 3.6497 1.5600 N 0 0 0 0 0 0 -2.0655 1.2743 2.6960 C 0 0 0 0 0 0 -1.6340 0.6231 1.6274 N 0 0 0 0 0 0 -3.0770 0.8689 3.6026 N 0 0 0 0 0 0 -3.7844 -0.2741 3.6241 C 0 0 0 0 0 0 -3.6003 -1.2293 2.8735 O 0 0 0 0 0 0 -4.8039 -0.3858 4.6922 C 0 0 0 0 0 0 -5.4496 -1.4955 5.1737 C 0 0 0 0 0 0 -6.3899 -1.1985 6.2052 C 0 0 0 0 0 0 -6.4585 0.1400 6.4939 C 0 0 0 0 0 0 -5.3696 1.0662 5.4956 S 0 0 0 0 0 0 0.1232 0.1295 -2.8278 H 0 0 0 0 0 0 -0.0767 1.7235 -3.5512 H 0 0 0 0 0 0 1.3233 1.3878 -2.5425 H 0 0 0 0 0 0 -0.3491 2.7363 -1.3077 H 0 0 0 0 0 0 -2.2907 0.4062 -1.6794 H 0 0 0 0 0 0 -2.6106 1.8902 -0.7929 H 0 0 0 0 0 0 -2.3827 1.9464 -2.5322 H 0 0 0 0 0 0 -0.0947 -0.1060 -0.2165 H 0 0 0 0 0 0 1.0740 1.1811 -0.0216 H 0 0 0 0 0 0 -2.1266 3.4905 4.5793 H 0 0 0 0 0 0 -1.2893 5.6884 5.3303 H 0 0 0 0 0 0 0.2263 7.6289 5.0305 H 0 0 0 0 0 0 1.8091 7.6818 3.1097 H 0 0 0 0 0 0 1.8747 5.8028 1.4982 H 0 0 0 0 0 0 -3.3237 1.5244 4.3223 H 0 0 0 0 0 0 -5.2724 -2.4994 4.8139 H 0 0 0 0 0 0 -6.9762 -1.9686 6.6868 H 0 0 0 0 0 0 -7.0852 0.6365 7.2218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 17 1 0 0 0 5 6 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 M END > ZINC02408212 > 14.0927 > 7.79316e-05 > 1 > ZINC02408212-1250 $$$$ ZINC02410780 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -7.3488 -0.7363 -3.3494 C 0 0 0 0 0 0 -7.3308 -0.6989 -1.8351 C 0 0 0 0 0 0 -8.5392 -0.7558 -1.1134 C 0 0 0 0 0 0 -8.5228 -0.7203 0.2949 C 0 0 0 0 0 0 -7.2955 -0.6266 0.9825 C 0 0 0 0 0 0 -6.0760 -0.5570 0.2664 C 0 0 0 0 0 0 -6.1062 -0.6004 -1.1440 C 0 0 0 0 0 0 -4.7972 -0.4728 0.8816 N 0 0 0 0 0 0 -4.4583 -0.1856 2.1510 C 0 0 0 0 0 0 -5.2567 0.0731 3.0478 O 0 0 0 0 0 0 -2.9652 -0.1784 2.4746 C 0 0 0 0 0 0 -1.8640 -0.4213 1.0414 S 0 0 0 0 0 0 -0.2293 -0.3574 1.6974 C 0 0 0 0 0 0 0.9036 -0.4839 0.8993 C 0 0 0 0 0 0 2.1726 -0.4203 1.5190 C 0 0 0 0 0 0 3.1369 -0.5820 0.4405 C 0 0 0 0 0 0 4.5443 -0.6214 0.3161 C 0 0 0 0 0 0 5.1540 -0.8022 -0.9451 C 0 0 0 0 0 0 4.3668 -0.9472 -2.1078 C 0 0 0 0 0 0 2.9616 -0.9124 -2.0167 C 0 0 0 0 0 0 2.3730 -0.7318 -0.7545 C 0 0 0 0 0 0 1.0250 -0.6707 -0.4626 O 0 0 0 0 0 0 2.2997 -0.2437 2.8379 N 0 0 0 0 0 0 1.1404 -0.1361 3.4950 C 0 0 0 0 0 0 -0.1035 -0.1810 3.0191 N 0 0 0 0 0 0 -9.8210 -0.7904 1.0724 C 0 0 0 0 0 0 -7.4004 0.2765 -3.7495 H 0 0 0 0 0 0 -6.4500 -1.2153 -3.7386 H 0 0 0 0 0 0 -8.2112 -1.2945 -3.7152 H 0 0 0 0 0 0 -9.4803 -0.8290 -1.6398 H 0 0 0 0 0 0 -7.3125 -0.6157 2.0616 H 0 0 0 0 0 0 -5.1851 -0.5534 -1.7064 H 0 0 0 0 0 0 -4.0026 -0.6087 0.2741 H 0 0 0 0 0 0 -2.7678 -0.9594 3.2092 H 0 0 0 0 0 0 -2.7195 0.7715 2.9503 H 0 0 0 0 0 0 5.1503 -0.5107 1.2036 H 0 0 0 0 0 0 6.2319 -0.8296 -1.0198 H 0 0 0 0 0 0 4.8419 -1.0851 -3.0685 H 0 0 0 0 0 0 2.3458 -1.0219 -2.8973 H 0 0 0 0 0 0 1.2231 0.0069 4.5618 H 0 0 0 0 0 0 -9.7504 -0.2153 1.9963 H 0 0 0 0 0 0 -10.6493 -0.3876 0.4891 H 0 0 0 0 0 0 -10.0503 -1.8249 1.3285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 25 2 0 0 0 13 14 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02410780 > -81.6495 > 3.98118e-05 > 1 > ZINC02410780-1251 $$$$ ZINC02410947 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 0.4004 -2.7457 -0.4130 C 0 0 0 0 0 0 -0.8677 -2.1415 -0.3858 C 0 0 0 0 0 0 -0.9721 -0.7427 -0.2778 C 0 0 0 0 0 0 0.1759 0.0725 -0.1955 C 0 0 0 0 0 0 1.4692 -0.5437 -0.2233 C 0 0 0 0 0 0 1.5557 -1.9471 -0.3322 C 0 0 0 0 0 0 2.6142 0.1808 -0.1492 N 0 0 0 0 0 0 2.4901 1.5114 -0.0392 C 0 0 0 0 0 0 3.5041 2.5034 0.0551 C 0 0 0 0 0 0 2.8042 3.6892 0.1107 C 0 0 0 0 0 0 1.4157 3.4793 0.0783 N 0 0 0 0 0 0 1.2026 2.1023 -0.0195 C 0 0 0 0 0 0 0.0257 1.4153 -0.0949 N 0 0 0 0 0 0 0.3815 4.5139 0.1287 C 0 0 0 0 0 0 -0.5205 4.3720 1.3728 C 0 0 0 0 0 0 -1.5799 5.4858 1.4243 C 0 0 0 0 0 0 -2.4144 5.5209 0.1332 C 0 0 0 0 0 0 -1.5181 5.6689 -1.1075 C 0 0 0 0 0 0 -0.4583 4.5557 -1.1653 C 0 0 0 0 0 0 3.3806 4.9616 0.1918 N 0 0 0 0 0 0 5.2430 2.1723 0.0222 S 0 0 0 0 0 0 5.9603 3.4436 0.2333 O 0 0 0 0 0 0 5.5411 1.0083 0.8727 O 0 0 0 0 0 0 5.5893 1.7008 -1.6607 C 0 0 0 0 0 0 5.9937 2.5336 -2.6709 C 0 0 0 0 0 0 6.1570 1.8555 -3.9164 C 0 0 0 0 0 0 5.8666 0.5172 -3.8348 C 0 0 0 0 0 0 5.3877 0.0610 -2.2187 S 0 0 0 0 0 0 0.4904 -3.8195 -0.4943 H 0 0 0 0 0 0 -1.7601 -2.7478 -0.4465 H 0 0 0 0 0 0 -1.9491 -0.2829 -0.2569 H 0 0 0 0 0 0 2.5292 -2.4152 -0.3514 H 0 0 0 0 0 0 0.8798 5.4789 0.2116 H 0 0 0 0 0 0 -1.0233 3.4045 1.3686 H 0 0 0 0 0 0 0.0870 4.3979 2.2783 H 0 0 0 0 0 0 -1.0922 6.4503 1.5725 H 0 0 0 0 0 0 -2.2330 5.3364 2.2850 H 0 0 0 0 0 0 -3.1311 6.3422 0.1752 H 0 0 0 0 0 0 -3.0021 4.6050 0.0528 H 0 0 0 0 0 0 -1.0274 6.6430 -1.0914 H 0 0 0 0 0 0 -2.1282 5.6470 -2.0113 H 0 0 0 0 0 0 0.1925 4.7097 -2.0268 H 0 0 0 0 0 0 -0.9567 3.5990 -1.3241 H 0 0 0 0 0 0 4.3923 5.0485 0.2785 H 0 0 0 0 0 0 2.8935 5.8417 0.2782 H 0 0 0 0 0 0 6.1782 3.5910 -2.5460 H 0 0 0 0 0 0 6.4781 2.3667 -4.8131 H 0 0 0 0 0 0 5.9071 -0.2301 -4.6148 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 M END > ZINC02410947 > 117.702 > 8.17906e-05 > 1 > ZINC02410947-1252 $$$$ ZINC02411280 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.1066 7.1998 -3.1852 C 0 0 0 0 0 0 -5.3798 5.7157 -3.4514 C 0 0 0 0 0 0 -4.4696 4.8169 -2.6375 C 0 0 0 0 0 0 -4.8580 4.3919 -1.3517 C 0 0 0 0 0 0 -4.0123 3.5592 -0.5945 C 0 0 0 0 0 0 -2.7621 3.1413 -1.1116 C 0 0 0 0 0 0 -2.3799 3.5747 -2.4040 C 0 0 0 0 0 0 -3.2274 4.4063 -3.1600 C 0 0 0 0 0 0 -1.8985 2.2979 -0.3415 N 0 0 0 0 0 0 -1.2986 1.1903 -0.8081 C 0 0 0 0 0 0 -1.4042 0.7115 -1.9363 O 0 0 0 0 0 0 -0.4322 0.5363 0.2562 C 0 0 0 0 0 0 -0.6478 1.4269 1.4852 C 0 0 2 0 0 0 -1.1703 0.8678 2.2625 H 0 0 0 0 0 0 -1.5765 2.5110 0.9442 C 0 0 0 0 0 0 -1.9534 3.4500 1.6521 O 0 0 0 0 0 0 0.9262 2.0606 2.1565 S 0 0 0 0 0 0 0.4077 2.4809 3.7874 C 0 0 0 0 0 0 -0.6464 3.2589 4.0368 N 0 0 0 0 0 0 -1.2665 3.6721 3.3482 H 0 0 0 0 0 0 -0.7054 3.3308 5.3735 C 0 0 0 0 0 0 0.2839 2.6254 5.9385 N 0 0 0 0 0 0 1.0133 2.0727 4.8997 N 0 0 0 0 0 0 -1.7231 4.0767 6.1169 C 0 0 0 0 0 0 -2.7574 4.7609 5.4356 C 0 0 0 0 0 0 -3.7341 5.4772 6.1556 C 0 0 0 0 0 0 -3.6865 5.5165 7.5619 C 0 0 0 0 0 0 -2.6615 4.8390 8.2486 C 0 0 0 0 0 0 -1.6848 4.1229 7.5290 C 0 0 0 0 0 0 -5.2626 7.4454 -2.1344 H 0 0 0 0 0 0 -4.0792 7.4614 -3.4398 H 0 0 0 0 0 0 -5.7688 7.8311 -3.7778 H 0 0 0 0 0 0 -5.2474 5.4969 -4.5118 H 0 0 0 0 0 0 -6.4194 5.4806 -3.2195 H 0 0 0 0 0 0 -5.8067 4.7046 -0.9404 H 0 0 0 0 0 0 -4.3359 3.2474 0.3880 H 0 0 0 0 0 0 -1.4341 3.2714 -2.8304 H 0 0 0 0 0 0 -2.9188 4.7273 -4.1444 H 0 0 0 0 0 0 -0.7603 -0.4887 0.4299 H 0 0 0 0 0 0 0.6052 0.5174 -0.0788 H 0 0 0 0 0 0 -2.8146 4.7450 4.3573 H 0 0 0 0 0 0 -4.5207 5.9979 5.6284 H 0 0 0 0 0 0 -4.4354 6.0663 8.1142 H 0 0 0 0 0 0 -2.6221 4.8678 9.3281 H 0 0 0 0 0 0 -0.9015 3.6067 8.0666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC02411280 > 13_R_17_15_12_14 > 3.79691 > 0.00014846 > 1 > 13_R_17_15_12_14 > 13_R_17_15_12_14 > ZINC02411280-1253 $$$$ ZINC02411281 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.3640 5.7031 7.8102 C 0 0 0 0 0 0 -4.6654 5.0916 7.2808 C 0 0 0 0 0 0 -4.5795 4.7685 5.8020 C 0 0 0 0 0 0 -4.1178 3.5069 5.3776 C 0 0 0 0 0 0 -4.0361 3.2067 4.0047 C 0 0 0 0 0 0 -4.4123 4.1667 3.0342 C 0 0 0 0 0 0 -4.8738 5.4320 3.4700 C 0 0 0 0 0 0 -4.9559 5.7298 4.8434 C 0 0 0 0 0 0 -4.3252 3.8639 1.6375 N 0 0 0 0 0 0 -5.3044 4.0858 0.7451 C 0 0 0 0 0 0 -6.4072 4.5843 0.9653 O 0 0 0 0 0 0 -4.8990 3.6347 -0.6490 C 0 0 0 0 0 0 -3.4622 3.1361 -0.4563 C 0 0 1 0 0 0 -2.7695 3.7831 -0.9962 H 0 0 0 0 0 0 -3.2497 3.3234 1.0434 C 0 0 0 0 0 0 -2.1862 3.0101 1.5872 O 0 0 0 0 0 0 -3.2479 1.4167 -1.0284 S 0 0 0 0 0 0 -1.4984 1.3870 -1.2417 C 0 0 0 0 0 0 -0.6434 1.7924 -0.3016 N 0 0 0 0 0 0 -0.8826 2.1651 0.6115 H 0 0 0 0 0 0 0.5679 1.6146 -0.8460 C 0 0 0 0 0 0 0.4711 1.1095 -2.0833 N 0 0 0 0 0 0 -0.8810 0.9579 -2.3395 N 0 0 0 0 0 0 1.8300 1.9365 -0.1768 C 0 0 0 0 0 0 1.8345 2.5274 1.1089 C 0 0 0 0 0 0 3.0517 2.8344 1.7489 C 0 0 0 0 0 0 4.2748 2.5538 1.1109 C 0 0 0 0 0 0 4.2805 1.9659 -0.1680 C 0 0 0 0 0 0 3.0637 1.6590 -0.8082 C 0 0 0 0 0 0 -3.1254 6.6303 7.2884 H 0 0 0 0 0 0 -3.4432 5.9291 8.8737 H 0 0 0 0 0 0 -2.5256 5.0192 7.6754 H 0 0 0 0 0 0 -5.4961 5.7776 7.4518 H 0 0 0 0 0 0 -4.9025 4.1824 7.8349 H 0 0 0 0 0 0 -3.8233 2.7640 6.1046 H 0 0 0 0 0 0 -3.6803 2.2308 3.7072 H 0 0 0 0 0 0 -5.1732 6.1862 2.7560 H 0 0 0 0 0 0 -5.3107 6.7007 5.1576 H 0 0 0 0 0 0 -4.9529 4.4717 -1.3453 H 0 0 0 0 0 0 -5.5779 2.8531 -0.9913 H 0 0 0 0 0 0 0.9090 2.7529 1.6178 H 0 0 0 0 0 0 3.0473 3.2858 2.7308 H 0 0 0 0 0 0 5.2084 2.7891 1.6019 H 0 0 0 0 0 0 5.2178 1.7491 -0.6600 H 0 0 0 0 0 0 3.0797 1.2070 -1.7902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC02411281 > 13_S_17_15_12_14 > 3.7602 > 0.00012433 > 1 > 13_S_17_15_12_14 > 13_S_17_15_12_14 > ZINC02411281-1254 $$$$ ZINC02413496 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 4.5300 0.8793 4.0674 C 0 0 0 0 0 0 5.0631 -0.1525 3.0530 C 0 0 0 0 0 0 3.9502 -1.1544 2.6340 C 0 0 0 0 0 0 2.9760 -0.6650 1.5514 C 0 0 0 0 0 0 1.9788 -1.3319 1.2792 O 0 0 0 0 0 0 3.2907 0.6675 0.8385 C 0 0 2 0 0 0 2.9338 1.4453 1.5128 H 0 0 0 0 0 0 2.5082 0.8343 -0.5053 C 0 0 2 0 0 0 2.2778 -0.1460 -0.9255 H 0 0 0 0 0 0 3.3093 1.5000 -1.5207 N 0 0 0 0 0 0 4.6031 1.7967 -1.4860 C 0 0 0 0 0 0 5.0632 2.3520 -2.5928 N 0 0 0 0 0 0 3.9146 2.3505 -3.3375 C 0 0 0 0 0 0 2.8385 1.8276 -2.7490 N 0 0 0 0 0 0 5.3384 1.5013 -0.3548 N 0 0 0 0 0 0 4.8148 0.8959 0.7809 C 0 0 0 0 0 0 5.5963 0.5747 1.8272 C 0 0 0 0 0 0 1.1960 1.5851 -0.2762 C 0 0 0 0 0 0 1.1947 2.9692 0.0112 C 0 0 0 0 0 0 -0.0193 3.6473 0.2329 C 0 0 0 0 0 0 -1.2387 2.9468 0.1699 C 0 0 0 0 0 0 -1.2470 1.5659 -0.1170 C 0 0 0 0 0 0 -0.0305 0.8889 -0.3294 C 0 0 0 0 0 0 -2.4250 0.8675 -0.1786 O 0 0 0 0 0 0 -3.3336 1.2385 -1.1368 C 0 0 0 0 0 0 -2.9729 1.3097 -2.5003 C 0 0 0 0 0 0 -3.9263 1.6865 -3.4665 C 0 0 0 0 0 0 -5.2454 1.9878 -3.0746 C 0 0 0 0 0 0 -5.6105 1.9099 -1.7163 C 0 0 0 0 0 0 -4.6560 1.5336 -0.7507 C 0 0 0 0 0 0 6.2082 -0.9452 3.7105 C 0 0 0 0 0 0 4.1588 0.3924 4.9702 H 0 0 0 0 0 0 5.3110 1.5771 4.3724 H 0 0 0 0 0 0 3.7101 1.4714 3.6608 H 0 0 0 0 0 0 3.3751 -1.4709 3.5044 H 0 0 0 0 0 0 4.4098 -2.0577 2.2325 H 0 0 0 0 0 0 3.8747 2.7325 -4.3475 H 0 0 0 0 0 0 6.3229 1.7148 -0.4132 H 0 0 0 0 0 0 6.6600 0.7698 1.7977 H 0 0 0 0 0 0 2.1255 3.5160 0.0575 H 0 0 0 0 0 0 -0.0166 4.7057 0.4485 H 0 0 0 0 0 0 -2.1705 3.4667 0.3375 H 0 0 0 0 0 0 -0.0457 -0.1724 -0.5327 H 0 0 0 0 0 0 -1.9621 1.0775 -2.8036 H 0 0 0 0 0 0 -3.6441 1.7426 -4.5077 H 0 0 0 0 0 0 -5.9770 2.2758 -3.8158 H 0 0 0 0 0 0 -6.6225 2.1368 -1.4142 H 0 0 0 0 0 0 -4.9351 1.4707 0.2907 H 0 0 0 0 0 0 6.6425 -1.6696 3.0199 H 0 0 0 0 0 0 7.0131 -0.2881 4.0428 H 0 0 0 0 0 0 5.8584 -1.4973 4.5840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 17 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02413496 > 6_R_4_16_8_7 > 8_S_10_18_6_9 > 31.2306 > 4.81119e-05 > 1 > 6_R_4_16_8_7 > 8_S_10_18_6_9 > 6_R_4_16_8_7 > 8_S_10_18_6_9 > ZINC02413496-1255 $$$$ ZINC02414923 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -2.0868 1.7454 0.6497 C 0 0 0 0 0 0 -2.1942 0.3448 0.6278 C 0 0 0 0 0 0 -1.0394 -0.4411 0.4614 C 0 0 0 0 0 0 0.2329 0.1497 0.3150 C 0 0 0 0 0 0 0.3428 1.5786 0.3379 C 0 0 0 0 0 0 -0.8253 2.3509 0.5055 C 0 0 0 0 0 0 1.5360 2.2127 0.2049 N 0 0 0 0 0 0 2.6194 1.4407 0.0346 C 0 0 0 0 0 0 3.9766 1.8274 -0.1306 C 0 0 0 0 0 0 4.6556 0.6326 -0.2124 C 0 0 0 0 0 0 3.7875 -0.4688 -0.1374 N 0 0 0 0 0 0 2.4921 0.0297 0.0230 C 0 0 0 0 0 0 1.3163 -0.6489 0.1600 N 0 0 0 0 0 0 4.1714 -1.8796 -0.2034 C 0 0 0 0 0 0 3.5380 -2.5967 -1.4142 C 0 0 0 0 0 0 3.9775 -4.0689 -1.4837 C 0 0 0 0 0 0 3.6613 -4.8071 -0.1723 C 0 0 0 0 0 0 4.2967 -4.0979 1.0351 C 0 0 0 0 0 0 3.8584 -2.6255 1.1108 C 0 0 0 0 0 0 6.0410 0.5099 -0.3526 N 0 0 0 0 0 0 4.5488 3.5014 -0.1350 S 0 0 0 0 0 0 6.0125 3.4871 -0.3124 O 0 0 0 0 0 0 3.7100 4.2888 -1.0538 O 0 0 0 0 0 0 4.2152 4.0416 1.5391 C 0 0 0 0 0 0 3.0038 4.6974 1.8373 C 0 0 0 0 0 0 2.7333 5.0946 3.1626 C 0 0 0 0 0 0 3.6713 4.8345 4.1815 C 0 0 0 0 0 0 4.8807 4.1768 3.8796 C 0 0 0 0 0 0 5.1548 3.7764 2.5557 C 0 0 0 0 0 0 3.4094 5.2141 5.4530 F 0 0 0 0 0 0 -2.9692 2.3567 0.7751 H 0 0 0 0 0 0 -3.1597 -0.1283 0.7370 H 0 0 0 0 0 0 -1.1272 -1.5174 0.4446 H 0 0 0 0 0 0 -0.7490 3.4283 0.5201 H 0 0 0 0 0 0 5.2509 -1.9241 -0.3421 H 0 0 0 0 0 0 2.4501 -2.5540 -1.3542 H 0 0 0 0 0 0 3.8145 -2.0848 -2.3367 H 0 0 0 0 0 0 5.0479 -4.1237 -1.6869 H 0 0 0 0 0 0 3.4807 -4.5649 -2.3184 H 0 0 0 0 0 0 4.0172 -5.8367 -0.2294 H 0 0 0 0 0 0 2.5801 -4.8636 -0.0361 H 0 0 0 0 0 0 5.3838 -4.1545 0.9632 H 0 0 0 0 0 0 4.0224 -4.6142 1.9558 H 0 0 0 0 0 0 4.3584 -2.1341 1.9462 H 0 0 0 0 0 0 2.7900 -2.5836 1.3244 H 0 0 0 0 0 0 6.6018 1.3538 -0.4668 H 0 0 0 0 0 0 6.5678 -0.3432 -0.4707 H 0 0 0 0 0 0 2.2902 4.8874 1.0477 H 0 0 0 0 0 0 1.8080 5.5980 3.4010 H 0 0 0 0 0 0 5.5950 3.9829 4.6662 H 0 0 0 0 0 0 6.0801 3.2736 2.3128 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02414923 > 108.475 > 9.87714e-05 > 1 > ZINC02414923-1256 $$$$ ZINC02416638 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -11.0855 -1.3384 0.1671 C 0 0 0 0 0 0 -9.9313 -1.4442 -0.7226 N 0 0 0 0 0 0 -10.2448 -1.9529 -2.0560 C 0 0 0 0 0 0 -8.6749 -1.0915 -0.3434 C 0 0 0 0 0 0 -8.4540 -0.3265 0.8257 C 0 0 0 0 0 0 -7.1533 0.0405 1.2207 C 0 0 0 0 0 0 -6.0344 -0.3482 0.4486 C 0 0 0 0 0 0 -6.2468 -1.1174 -0.7127 C 0 0 0 0 0 0 -7.5488 -1.4815 -1.1053 C 0 0 0 0 0 0 -4.6882 -0.0335 0.7796 N 0 0 0 0 0 0 -4.1921 0.8307 1.6830 C 0 0 0 0 0 0 -4.8729 1.5413 2.4176 O 0 0 0 0 0 0 -2.6701 0.9226 1.7778 C 0 0 0 0 0 0 -1.7601 -0.0752 0.5522 S 0 0 0 0 0 0 -0.0553 0.2253 0.8844 C 0 0 0 0 0 0 0.9666 -0.3530 0.1379 C 0 0 0 0 0 0 2.3040 -0.0510 0.4824 C 0 0 0 0 0 0 3.1231 -0.7937 -0.4645 C 0 0 0 0 0 0 4.5032 -0.9681 -0.7157 C 0 0 0 0 0 0 4.9473 -1.8011 -1.7663 C 0 0 0 0 0 0 4.0187 -2.4768 -2.5870 C 0 0 0 0 0 0 2.6367 -2.3235 -2.3622 C 0 0 0 0 0 0 2.2135 -1.4913 -1.3131 C 0 0 0 0 0 0 0.9138 -1.2159 -0.9378 O 0 0 0 0 0 0 2.5978 0.7677 1.4974 N 0 0 0 0 0 0 1.5316 1.2592 2.1370 C 0 0 0 0 0 0 0.2373 1.0454 1.9020 N 0 0 0 0 0 0 -11.4087 -0.3000 0.2504 H 0 0 0 0 0 0 -11.9325 -1.9270 -0.1874 H 0 0 0 0 0 0 -10.8403 -1.7039 1.1653 H 0 0 0 0 0 0 -9.9401 -2.9961 -2.1475 H 0 0 0 0 0 0 -11.3111 -1.8932 -2.2772 H 0 0 0 0 0 0 -9.7286 -1.3738 -2.8229 H 0 0 0 0 0 0 -9.2781 0.0023 1.4393 H 0 0 0 0 0 0 -7.0463 0.6185 2.1254 H 0 0 0 0 0 0 -5.4124 -1.4367 -1.3192 H 0 0 0 0 0 0 -7.6626 -2.0759 -1.9982 H 0 0 0 0 0 0 -3.9749 -0.4981 0.2364 H 0 0 0 0 0 0 -2.3675 0.6157 2.7792 H 0 0 0 0 0 0 -2.3794 1.9677 1.6669 H 0 0 0 0 0 0 5.2171 -0.4527 -0.0897 H 0 0 0 0 0 0 6.0069 -1.9217 -1.9425 H 0 0 0 0 0 0 4.3677 -3.1120 -3.3885 H 0 0 0 0 0 0 1.9140 -2.8339 -2.9817 H 0 0 0 0 0 0 1.7493 1.9226 2.9603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 27 2 0 0 0 15 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC02416638 > -84.8985 > 0.000111085 > 1 > ZINC02416638-1257 $$$$ ZINC02419361 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.1782 3.0447 -1.1192 C 0 0 0 0 0 0 -2.2447 4.0396 -0.4499 C 0 0 0 0 0 0 -2.5937 5.4070 -0.4453 C 0 0 0 0 0 0 -1.7526 6.3555 0.1640 C 0 0 0 0 0 0 -0.5579 5.9397 0.7774 C 0 0 0 0 0 0 -0.2022 4.5782 0.7785 C 0 0 0 0 0 0 -1.0351 3.6157 0.1568 C 0 0 0 0 0 0 -0.7352 2.2242 0.1504 N 0 0 0 0 0 0 0.4471 1.6039 0.3052 C 0 0 0 0 0 0 1.5209 2.1758 0.4776 O 0 0 0 0 0 0 0.4030 0.0796 0.2375 C 0 0 0 0 0 0 1.8016 -0.5538 0.1614 C 0 0 0 0 0 0 1.7273 -2.0344 0.0703 C 0 0 0 0 0 0 1.5994 -2.7580 -1.0388 N 0 0 0 0 0 0 1.5052 -4.0086 -0.5079 C 0 0 0 0 0 0 1.5286 -4.0963 0.8162 N 0 0 0 0 0 0 1.6643 -2.7585 1.2151 O 0 0 0 0 0 0 1.3633 -5.2077 -1.3679 C 0 0 0 0 0 0 1.3513 -5.0934 -2.7792 C 0 0 0 0 0 0 1.2165 -6.2291 -3.6031 C 0 0 0 0 0 0 1.0908 -7.5054 -3.0264 C 0 0 0 0 0 0 1.1011 -7.6418 -1.6269 C 0 0 0 0 0 0 1.2363 -6.5023 -0.8082 C 0 0 0 0 0 0 0.9248 -8.8969 -4.0310 Cl 0 0 0 0 0 0 -3.5713 2.3379 -0.3883 H 0 0 0 0 0 0 -4.0260 3.5476 -1.5854 H 0 0 0 0 0 0 -2.6527 2.4919 -1.8985 H 0 0 0 0 0 0 -3.5106 5.7392 -0.9102 H 0 0 0 0 0 0 -2.0249 7.4012 0.1637 H 0 0 0 0 0 0 0.0882 6.6640 1.2517 H 0 0 0 0 0 0 0.7150 4.2950 1.2725 H 0 0 0 0 0 0 -1.5173 1.6251 -0.0542 H 0 0 0 0 0 0 -0.1231 -0.2945 1.1164 H 0 0 0 0 0 0 -0.1758 -0.2205 -0.6369 H 0 0 0 0 0 0 2.3462 -0.1792 -0.7062 H 0 0 0 0 0 0 2.3911 -0.2905 1.0408 H 0 0 0 0 0 0 1.4481 -4.1196 -3.2374 H 0 0 0 0 0 0 1.2101 -6.1215 -4.6779 H 0 0 0 0 0 0 1.0055 -8.6212 -1.1812 H 0 0 0 0 0 0 1.2428 -6.6257 0.2655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02419361 > -14.8966 > 0.000177923 > 1 > ZINC02419361-1258 $$$$ ZINC02419847 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 3.3822 -0.8856 -0.0438 C 0 0 0 0 0 0 2.2177 0.0770 -0.2014 C 0 0 0 0 0 0 0.9260 -0.4407 -0.4331 C 0 0 0 0 0 0 -0.1715 0.4238 -0.5845 C 0 0 0 0 0 0 0.0189 1.8136 -0.5041 C 0 0 0 0 0 0 1.3068 2.3386 -0.2720 C 0 0 0 0 0 0 2.4361 1.4748 -0.1161 C 0 0 0 0 0 0 3.6909 1.9441 0.1074 N 0 0 0 0 0 0 3.8043 3.2978 0.1724 C 0 0 0 0 0 0 2.7735 4.2294 0.0384 C 0 0 0 0 0 0 1.4783 3.7383 -0.1944 C 0 0 0 0 0 0 3.2860 5.5340 0.1651 C 0 0 0 0 0 0 4.5899 5.4731 0.3870 N 0 0 0 0 0 0 4.9053 4.1305 0.3829 N 0 0 0 0 0 0 6.2844 3.7502 0.5926 C 0 0 0 0 0 0 2.4830 6.6991 0.1061 N 0 0 0 0 0 0 2.8736 7.9752 -0.0476 C 0 0 0 0 0 0 4.0251 8.3524 -0.2484 O 0 0 0 0 0 0 1.7398 8.9574 0.0211 C 0 0 0 0 0 0 0.9057 8.9636 1.1643 C 0 0 0 0 0 0 -0.1558 9.8822 1.2750 C 0 0 0 0 0 0 -0.3928 10.8069 0.2420 C 0 0 0 0 0 0 0.4318 10.8102 -0.8985 C 0 0 0 0 0 0 1.4964 9.8941 -1.0178 C 0 0 0 0 0 0 2.4326 9.9291 -2.4724 Cl 0 0 0 0 0 0 4.1347 -0.6903 -0.8083 H 0 0 0 0 0 0 3.8486 -0.7519 0.9326 H 0 0 0 0 0 0 3.0664 -1.9247 -0.1326 H 0 0 0 0 0 0 0.7721 -1.5081 -0.4968 H 0 0 0 0 0 0 -1.1578 0.0191 -0.7629 H 0 0 0 0 0 0 -0.8298 2.4716 -0.6226 H 0 0 0 0 0 0 0.6433 4.4120 -0.3121 H 0 0 0 0 0 0 6.9132 4.2179 -0.1649 H 0 0 0 0 0 0 6.6079 4.0748 1.5813 H 0 0 0 0 0 0 6.3866 2.6670 0.5212 H 0 0 0 0 0 0 1.4895 6.5691 0.1736 H 0 0 0 0 0 0 1.0932 8.2758 1.9769 H 0 0 0 0 0 0 -0.7814 9.8858 2.1568 H 0 0 0 0 0 0 -1.2033 11.5169 0.3243 H 0 0 0 0 0 0 0.2478 11.5189 -1.6929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC02419847 > 5.63449 > 8.03259e-05 > 1 > ZINC02419847-1259 $$$$ ZINC02422469 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 6.9771 0.2145 -1.2518 C 0 0 0 0 0 0 5.5027 -0.2090 -1.3267 C 0 0 0 0 0 0 5.3127 -1.3503 -2.3421 C 0 0 0 0 0 0 4.9554 -0.5487 0.0775 C 0 0 0 0 0 0 3.5559 -0.9473 0.0613 N 0 0 0 0 0 0 3.0462 -2.2501 0.1399 C 0 0 0 0 0 0 1.6681 -2.2605 0.1032 C 0 0 0 0 0 0 1.3194 -0.8856 -0.0209 C 0 0 0 0 0 0 2.4792 -0.0731 -0.0373 C 0 0 0 0 0 0 2.4920 1.2859 -0.1439 N 0 0 0 0 0 0 1.2566 1.8356 -0.2422 C 0 0 0 0 0 0 1.1360 3.2362 -0.3570 C 0 0 0 0 0 0 -0.1232 3.8544 -0.4643 C 0 0 0 0 0 0 -1.2881 3.0690 -0.4578 C 0 0 0 0 0 0 -1.1862 1.6707 -0.3442 C 0 0 0 0 0 0 0.0675 1.0342 -0.2356 C 0 0 0 0 0 0 0.1090 -0.3188 -0.1290 N 0 0 0 0 0 0 0.5089 -3.5977 0.1141 S 0 0 0 0 0 0 1.2489 -4.8502 0.3560 O 0 0 0 0 0 0 -0.6436 -3.2468 0.9602 O 0 0 0 0 0 0 -0.0795 -3.7051 -1.5640 C 0 0 0 0 0 0 0.4297 -4.5039 -2.5540 C 0 0 0 0 0 0 -0.2415 -4.3352 -3.8026 C 0 0 0 0 0 0 -1.2470 -3.4038 -3.7435 C 0 0 0 0 0 0 -1.3917 -2.7148 -2.1455 S 0 0 0 0 0 0 3.8704 -3.3755 0.2356 N 0 0 0 0 0 0 7.6086 -0.5991 -0.8933 H 0 0 0 0 0 0 7.3504 0.5177 -2.2306 H 0 0 0 0 0 0 7.1099 1.0611 -0.5772 H 0 0 0 0 0 0 4.9395 0.6493 -1.6977 H 0 0 0 0 0 0 4.2585 -1.5847 -2.4922 H 0 0 0 0 0 0 5.7210 -1.0817 -3.3168 H 0 0 0 0 0 0 5.8110 -2.2626 -2.0132 H 0 0 0 0 0 0 5.0477 0.3184 0.7332 H 0 0 0 0 0 0 5.5465 -1.3396 0.5388 H 0 0 0 0 0 0 2.0283 3.8447 -0.3623 H 0 0 0 0 0 0 -0.1929 4.9293 -0.5504 H 0 0 0 0 0 0 -2.2596 3.5353 -0.5383 H 0 0 0 0 0 0 -2.0844 1.0702 -0.3376 H 0 0 0 0 0 0 1.2480 -5.1954 -2.4126 H 0 0 0 0 0 0 0.0331 -4.8960 -4.6849 H 0 0 0 0 0 0 -1.9141 -3.0813 -4.5306 H 0 0 0 0 0 0 3.4546 -4.2981 0.3526 H 0 0 0 0 0 0 4.8791 -3.3784 0.2761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02422469 > 102.003 > 0.000116505 > 1 > ZINC02422469-1260 $$$$ ZINC02423425 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 3.6198 -5.3568 4.5833 C 0 0 0 0 0 0 3.5162 -4.3050 3.4973 C 0 0 0 0 0 0 2.7099 -4.5370 2.3652 C 0 0 0 0 0 0 2.6129 -3.5624 1.3542 C 0 0 0 0 0 0 3.3255 -2.3502 1.4642 C 0 0 0 0 0 0 4.1291 -2.1173 2.6037 C 0 0 0 0 0 0 4.2258 -3.0932 3.6140 C 0 0 0 0 0 0 3.2013 -1.3087 0.3651 C 0 0 1 0 0 0 2.9417 -1.8413 -0.5512 H 0 0 0 0 0 0 2.1048 -0.2661 0.7052 C 0 0 2 0 0 0 1.8643 -0.3697 1.7644 H 0 0 0 0 0 0 0.7718 -0.5003 -0.0350 C 0 0 0 0 0 0 0.5782 -1.4921 -0.7331 O 0 0 0 0 0 0 -0.3245 0.5630 0.1330 C 0 0 0 0 0 0 0.1319 1.8687 0.8363 C 0 0 0 0 0 0 1.6011 2.1818 0.6219 C 0 0 0 0 0 0 2.5083 1.1948 0.5223 C 0 0 0 0 0 0 3.8356 1.5158 0.2688 N 0 0 0 0 0 0 4.8087 0.6042 0.0578 C 0 0 0 0 0 0 6.0585 1.0663 -0.1891 N 0 0 0 0 0 0 7.2615 0.3620 -0.2638 C 0 0 0 0 0 0 8.3442 0.9613 -0.7591 N 0 0 0 0 0 0 9.4386 0.0969 -0.7098 C 0 0 0 0 0 0 10.7479 0.3660 -1.1584 C 0 0 0 0 0 0 11.7694 -0.5984 -1.0494 C 0 0 0 0 0 0 11.4917 -1.8568 -0.4832 C 0 0 0 0 0 0 10.1951 -2.1549 -0.0247 C 0 0 0 0 0 0 9.1817 -1.1850 -0.1395 C 0 0 0 0 0 0 7.4939 -1.2857 0.3503 S 0 0 0 0 0 0 4.4221 -6.0586 4.3541 H 0 0 0 0 0 0 3.8282 -4.9021 5.5522 H 0 0 0 0 0 0 2.6892 -5.9185 4.6717 H 0 0 0 0 0 0 2.1608 -5.4638 2.2693 H 0 0 0 0 0 0 1.9832 -3.7545 0.4955 H 0 0 0 0 0 0 4.6741 -1.1924 2.7201 H 0 0 0 0 0 0 4.8436 -2.9100 4.4823 H 0 0 0 0 0 0 -1.1737 0.1243 0.6584 H 0 0 0 0 0 0 -0.6814 0.8039 -0.8690 H 0 0 0 0 0 0 -0.4630 2.7016 0.4585 H 0 0 0 0 0 0 -0.0631 1.8137 1.9084 H 0 0 0 0 0 0 1.8688 3.2271 0.5369 H 0 0 0 0 0 0 4.1445 2.4760 0.2046 H 0 0 0 0 0 0 6.2493 2.0386 -0.3876 H 0 0 0 0 0 0 10.9704 1.3288 -1.5937 H 0 0 0 0 0 0 12.7679 -0.3730 -1.4001 H 0 0 0 0 0 0 12.2809 -2.5944 -0.4010 H 0 0 0 0 0 0 9.9836 -3.1211 0.4121 H 0 0 0 0 0 0 4.5112 -0.7073 0.0764 N 0 3 0 0 0 0 5.2400 -1.3940 -0.0762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 48 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 48 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 29 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02423425 > 8_R_48_5_10_9 > 10_S_12_17_8_11 > 38.5815 > 6.21527e-05 > 1 > 8_R_48_5_10_9 > 10_S_12_17_8_11 > 8_R_48_5_10_9 > 10_S_12_17_8_11 > ZINC02423425-1261 $$$$ ZINC02424007 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.6439 4.2798 1.5596 C 0 0 0 0 0 0 -4.1178 3.4440 2.7368 C 0 0 0 0 0 0 -5.2691 3.8559 3.4426 C 0 0 0 0 0 0 -5.7303 3.1211 4.5511 C 0 0 0 0 0 0 -5.0423 1.9658 4.9640 C 0 0 0 0 0 0 -3.8951 1.5459 4.2650 C 0 0 0 0 0 0 -3.4272 2.2733 3.1492 C 0 0 0 0 0 0 -2.2668 1.8071 2.4869 N 0 0 0 0 0 0 -1.0424 1.4717 3.0239 C 0 0 0 0 0 0 -0.2847 1.0777 2.0174 C 0 0 0 0 0 0 1.0491 0.6667 2.3100 C 0 0 0 0 0 0 1.2099 0.8173 3.6843 C 0 0 0 0 0 0 -0.2435 1.4159 4.5410 S 0 0 0 0 0 0 2.4076 0.5109 4.4930 C 0 0 0 0 0 0 3.3050 -0.1874 4.0286 O 0 0 0 0 0 0 2.4863 1.0602 5.7093 N 0 0 0 0 0 0 3.6066 0.8802 6.6173 C 0 0 0 0 0 0 3.2498 1.3271 7.9956 C 0 0 0 0 0 0 2.1363 1.1760 8.7762 C 0 0 0 0 0 0 2.4068 1.8538 9.9973 C 0 0 0 0 0 0 3.6646 2.3710 9.8698 C 0 0 0 0 0 0 4.1905 2.0601 8.6536 O 0 0 0 0 0 0 -1.0043 1.1438 0.8091 C 0 0 0 0 0 0 -2.2291 1.5980 1.1200 N 0 0 0 0 0 0 -0.6215 0.8083 -0.6001 C 0 0 0 0 0 0 -3.8818 3.7751 0.6229 H 0 0 0 0 0 0 -4.1189 5.2606 1.5475 H 0 0 0 0 0 0 -2.5652 4.4316 1.6023 H 0 0 0 0 0 0 -5.8058 4.7422 3.1365 H 0 0 0 0 0 0 -6.6133 3.4443 5.0835 H 0 0 0 0 0 0 -5.3969 1.3989 5.8125 H 0 0 0 0 0 0 -3.3773 0.6519 4.5800 H 0 0 0 0 0 0 1.7397 0.3179 1.5565 H 0 0 0 0 0 0 1.7345 1.6527 6.0228 H 0 0 0 0 0 0 3.9051 -0.1694 6.6413 H 0 0 0 0 0 0 4.4634 1.4433 6.2440 H 0 0 0 0 0 0 1.2401 0.6384 8.5023 H 0 0 0 0 0 0 1.7645 1.9504 10.8608 H 0 0 0 0 0 0 4.3060 2.9559 10.5139 H 0 0 0 0 0 0 -0.8057 -0.2447 -0.8113 H 0 0 0 0 0 0 0.4350 1.0073 -0.7779 H 0 0 0 0 0 0 -1.1959 1.3976 -1.3150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC02424007 > 24.0253 > 7.30641e-05 > 1 > ZINC02424007-1262 $$$$ ZINC02424511 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -12.4011 -1.2520 3.5957 C 0 0 0 0 0 0 -11.4051 -1.8817 4.3665 C 0 0 0 0 0 0 -10.3735 -1.1181 4.9456 C 0 0 0 0 0 0 -10.3322 0.2798 4.7520 C 0 0 0 0 0 0 -11.3367 0.9083 3.9845 C 0 0 0 0 0 0 -12.3675 0.1429 3.4063 C 0 0 0 0 0 0 -9.2025 1.1049 5.3594 C 0 0 0 0 0 0 -7.9793 1.2450 4.4392 C 0 0 0 0 0 0 -7.0181 1.8883 4.8584 O 0 0 0 0 0 0 -8.0539 0.6412 3.2372 N 0 0 0 0 0 0 -7.1973 0.5528 2.1786 C 0 0 0 0 0 0 -7.6486 -0.2143 1.1951 N 0 0 0 0 0 0 -6.8678 -0.3544 0.1054 C 0 0 0 0 0 0 -5.6255 0.2855 -0.0006 C 0 0 0 0 0 0 -5.2461 1.0722 1.0978 C 0 0 0 0 0 0 -6.0368 1.2013 2.1747 N 0 0 0 0 0 0 -3.9256 1.8197 1.1321 C 0 0 0 0 0 0 -2.8864 1.2003 0.1778 C 0 0 1 0 0 0 -2.6491 0.2165 0.5868 H 0 0 0 0 0 0 -3.4728 0.9495 -1.2262 C 0 0 0 0 0 0 -4.7640 0.1278 -1.1949 C 0 0 0 0 0 0 -5.0438 -0.5991 -2.1445 O 0 0 0 0 0 0 -1.6098 1.9837 0.1301 C 0 0 0 0 0 0 -0.3667 1.5784 0.5467 C 0 0 0 0 0 0 0.6391 2.5717 0.3626 C 0 0 0 0 0 0 0.1502 3.7241 -0.1931 C 0 0 0 0 0 0 -1.5592 3.6124 -0.5020 S 0 0 0 0 0 0 -13.1926 -1.8387 3.1519 H 0 0 0 0 0 0 -11.4334 -2.9519 4.5139 H 0 0 0 0 0 0 -9.6134 -1.6121 5.5348 H 0 0 0 0 0 0 -11.3201 1.9786 3.8318 H 0 0 0 0 0 0 -13.1340 0.6258 2.8172 H 0 0 0 0 0 0 -8.8817 0.6530 6.2987 H 0 0 0 0 0 0 -9.5678 2.1022 5.6068 H 0 0 0 0 0 0 -8.9172 0.1445 3.0841 H 0 0 0 0 0 0 -7.2509 -0.9851 -0.6838 H 0 0 0 0 0 0 -3.5395 1.8336 2.1525 H 0 0 0 0 0 0 -4.1264 2.8564 0.8605 H 0 0 0 0 0 0 -3.6854 1.8955 -1.7240 H 0 0 0 0 0 0 -2.7439 0.4264 -1.8459 H 0 0 0 0 0 0 -0.1431 0.6118 0.9752 H 0 0 0 0 0 0 1.6704 2.4070 0.6413 H 0 0 0 0 0 0 0.6849 4.6308 -0.4393 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 23 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 M END > ZINC02424511 > 18_S_23_20_17_19 > -88.1775 > 0.000152697 > 1 > 18_S_23_20_17_19 > 18_S_23_20_17_19 > ZINC02424511-1263 $$$$ ZINC02425434 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -5.4455 -1.2603 2.7362 C 0 0 0 0 0 0 -5.3238 -0.6563 1.4569 O 0 0 0 0 0 0 -6.4787 -0.2885 0.7939 C 0 0 0 0 0 0 -7.7828 -0.4786 1.3158 C 0 0 0 0 0 0 -8.9122 -0.0765 0.5784 C 0 0 0 0 0 0 -8.7524 0.5184 -0.6854 C 0 0 0 0 0 0 -7.4634 0.7125 -1.2143 C 0 0 0 0 0 0 -6.3234 0.3102 -0.4774 C 0 0 0 0 0 0 -4.9850 0.4636 -0.9255 N 0 0 0 0 0 0 -4.4848 0.9813 -2.0592 C 0 0 0 0 0 0 -5.1610 1.4469 -2.9728 O 0 0 0 0 0 0 -2.9633 0.9802 -2.2002 C 0 0 0 0 0 0 -2.0555 0.2669 -0.7887 S 0 0 0 0 0 0 -0.3519 0.3956 -1.2193 C 0 0 0 0 0 0 0.6681 -0.0486 -0.3831 C 0 0 0 0 0 0 2.0053 0.0984 -0.8176 C 0 0 0 0 0 0 2.8220 -0.4497 0.2556 C 0 0 0 0 0 0 4.2006 -0.6323 0.5090 C 0 0 0 0 0 0 4.6423 -1.2254 1.7123 C 0 0 0 0 0 0 3.7127 -1.6480 2.6868 C 0 0 0 0 0 0 2.3321 -1.4798 2.4639 C 0 0 0 0 0 0 1.9113 -0.8882 1.2618 C 0 0 0 0 0 0 0.6133 -0.6397 0.8627 O 0 0 0 0 0 0 2.3014 0.6482 -1.9995 N 0 0 0 0 0 0 1.2372 1.0347 -2.7105 C 0 0 0 0 0 0 -0.0566 0.9467 -2.4040 N 0 0 0 0 0 0 -4.4519 -1.4886 3.1216 H 0 0 0 0 0 0 -5.9293 -0.5910 3.4489 H 0 0 0 0 0 0 -6.0014 -2.1974 2.6835 H 0 0 0 0 0 0 -7.9456 -0.9313 2.2813 H 0 0 0 0 0 0 -9.9030 -0.2248 0.9831 H 0 0 0 0 0 0 -9.6181 0.8278 -1.2532 H 0 0 0 0 0 0 -7.3790 1.1721 -2.1868 H 0 0 0 0 0 0 -4.2922 0.1214 -0.2725 H 0 0 0 0 0 0 -2.6302 2.0073 -2.3505 H 0 0 0 0 0 0 -2.7012 0.4280 -3.1030 H 0 0 0 0 0 0 4.9151 -0.3101 -0.2345 H 0 0 0 0 0 0 5.7007 -1.3564 1.8876 H 0 0 0 0 0 0 4.0597 -2.1008 3.6045 H 0 0 0 0 0 0 1.6083 -1.7979 3.1998 H 0 0 0 0 0 0 1.4566 1.4813 -3.6685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 26 2 0 0 0 14 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC02425434 > -86.4316 > 0.000150734 > 1 > ZINC02425434-1264 $$$$ ZINC02426971 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.1793 -5.0812 1.4208 C 0 0 0 0 0 0 0.6403 -4.1549 0.7231 O 0 0 0 0 0 0 0.2541 -2.8330 0.7044 C 0 0 0 0 0 0 1.0740 -1.9390 -0.0106 C 0 0 0 0 0 0 0.7570 -0.5694 -0.0850 C 0 0 0 0 0 0 -0.3958 -0.0680 0.5533 C 0 0 0 0 0 0 -1.2159 -0.9580 1.2805 C 0 0 0 0 0 0 -0.8987 -2.3280 1.3540 C 0 0 0 0 0 0 -0.6568 1.2523 0.4768 N 0 0 0 0 0 0 -1.7913 2.0170 0.3835 C 0 0 0 0 0 0 -2.9752 1.4326 0.4716 N 0 0 0 0 0 0 -4.0592 2.2232 0.3622 C 0 0 0 0 0 0 -3.9455 3.6074 0.1617 C 0 0 0 0 0 0 -2.6349 4.1086 0.0900 C 0 0 0 0 0 0 -1.5597 3.3058 0.1968 N 0 0 0 0 0 0 -2.3561 5.5864 -0.1157 C 0 0 0 0 0 0 -3.5469 6.4613 0.3198 C 0 0 2 0 0 0 -3.6271 6.3607 1.4039 H 0 0 0 0 0 0 -4.8816 5.9557 -0.2639 C 0 0 0 0 0 0 -5.1376 4.4793 0.0472 C 0 0 0 0 0 0 -6.2915 4.0775 0.1664 O 0 0 0 0 0 0 -3.3118 7.9350 0.0149 C 0 0 0 0 0 0 -3.2496 8.3913 -1.3211 C 0 0 0 0 0 0 -3.0302 9.7556 -1.5957 C 0 0 0 0 0 0 -2.8716 10.6715 -0.5395 C 0 0 0 0 0 0 -2.9323 10.2231 0.7927 C 0 0 0 0 0 0 -3.1516 8.8593 1.0705 C 0 0 0 0 0 0 -2.6606 11.9815 -0.8047 F 0 0 0 0 0 0 -0.2395 -4.8390 2.4827 H 0 0 0 0 0 0 -1.1852 -5.1192 1.0004 H 0 0 0 0 0 0 0.2514 -6.0787 1.3346 H 0 0 0 0 0 0 1.9567 -2.3115 -0.5088 H 0 0 0 0 0 0 1.4068 0.0872 -0.6443 H 0 0 0 0 0 0 -2.0972 -0.5980 1.7905 H 0 0 0 0 0 0 -1.5587 -2.9683 1.9177 H 0 0 0 0 0 0 0.1506 1.8211 0.2911 H 0 0 0 0 0 0 -5.0208 1.7361 0.4361 H 0 0 0 0 0 0 -1.4593 5.8709 0.4368 H 0 0 0 0 0 0 -2.1338 5.7359 -1.1725 H 0 0 0 0 0 0 -4.9018 6.0795 -1.3463 H 0 0 0 0 0 0 -5.7093 6.5431 0.1349 H 0 0 0 0 0 0 -3.3689 7.7022 -2.1444 H 0 0 0 0 0 0 -2.9827 10.1057 -2.6163 H 0 0 0 0 0 0 -2.8100 10.9307 1.5994 H 0 0 0 0 0 0 -3.1953 8.5331 2.0998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02426971 > 17_R_22_19_16_18 > -105.338 > 4.94533e-05 > 1 > 17_R_22_19_16_18 > 17_R_22_19_16_18 > ZINC02426971-1265 $$$$ ZINC02426972 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 5.2667 -6.2245 7.3995 C 0 0 0 0 0 0 3.9648 -6.4450 6.8769 O 0 0 0 0 0 0 3.4972 -5.5785 5.9139 C 0 0 0 0 0 0 2.1962 -5.8082 5.4267 C 0 0 0 0 0 0 1.6352 -4.9729 4.4421 C 0 0 0 0 0 0 2.3677 -3.8832 3.9287 C 0 0 0 0 0 0 3.6767 -3.6545 4.4058 C 0 0 0 0 0 0 4.2371 -4.4899 5.3912 C 0 0 0 0 0 0 1.8055 -3.1170 2.9727 N 0 0 0 0 0 0 1.8271 -1.7829 2.6559 C 0 0 0 0 0 0 2.6294 -0.9712 3.3254 N 0 0 0 0 0 0 2.6084 0.3309 2.9845 C 0 0 0 0 0 0 1.7768 0.8122 1.9618 C 0 0 0 0 0 0 0.9662 -0.1467 1.3314 C 0 0 0 0 0 0 0.9967 -1.4457 1.6832 N 0 0 0 0 0 0 0.0085 0.2280 0.2151 C 0 0 0 0 0 0 -0.3695 1.7208 0.2603 C 0 0 1 0 0 0 -0.9584 1.8654 1.1681 H 0 0 0 0 0 0 0.8695 2.6284 0.3961 C 0 0 0 0 0 0 1.7517 2.2450 1.5865 C 0 0 0 0 0 0 2.4065 3.1122 2.1581 O 0 0 0 0 0 0 -1.2449 2.1223 -0.9198 C 0 0 0 0 0 0 -0.7252 2.1190 -2.2338 C 0 0 0 0 0 0 -1.5411 2.4901 -3.3208 C 0 0 0 0 0 0 -2.8792 2.8661 -3.1027 C 0 0 0 0 0 0 -3.4024 2.8712 -1.7966 C 0 0 0 0 0 0 -2.5889 2.5006 -0.7076 C 0 0 0 0 0 0 -3.6618 3.2220 -4.1476 F 0 0 0 0 0 0 5.4848 -6.9813 8.1529 H 0 0 0 0 0 0 6.0272 -6.3052 6.6217 H 0 0 0 0 0 0 5.3431 -5.2487 7.8810 H 0 0 0 0 0 0 1.6225 -6.6361 5.8160 H 0 0 0 0 0 0 0.6336 -5.1769 4.0934 H 0 0 0 0 0 0 4.2651 -2.8353 4.0195 H 0 0 0 0 0 0 5.2387 -4.2714 5.7266 H 0 0 0 0 0 0 1.0805 -3.5769 2.4505 H 0 0 0 0 0 0 3.2675 0.9848 3.5370 H 0 0 0 0 0 0 -0.8892 -0.3887 0.2792 H 0 0 0 0 0 0 0.4916 -0.0192 -0.7305 H 0 0 0 0 0 0 1.4818 2.5839 -0.5041 H 0 0 0 0 0 0 0.5596 3.6673 0.5141 H 0 0 0 0 0 0 0.2998 1.8329 -2.4199 H 0 0 0 0 0 0 -1.1450 2.4882 -4.3255 H 0 0 0 0 0 0 -4.4302 3.1610 -1.6352 H 0 0 0 0 0 0 -3.0077 2.5105 0.2885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02426972 > 17_S_22_19_16_18 > -105.334 > 8.0114e-05 > 1 > 17_S_22_19_16_18 > 17_S_22_19_16_18 > ZINC02426972-1266 $$$$ ZINC02427110 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.6878 9.7909 1.0313 C 0 0 0 0 0 0 -1.6641 8.2624 1.1702 C 0 0 0 0 0 0 -3.0867 7.6848 1.0625 C 0 0 0 0 0 0 -0.6990 7.6381 0.1445 C 0 0 0 0 0 0 -0.6223 6.1934 0.3005 N 0 0 0 0 0 0 0.1410 5.4028 -0.4596 C 0 0 0 0 0 0 0.8521 5.8199 -1.3695 O 0 0 0 0 0 0 0.0963 3.9443 -0.1086 C 0 0 0 0 0 0 -1.1562 3.3075 0.0600 C 0 0 0 0 0 0 -1.2285 1.9267 0.3264 C 0 0 0 0 0 0 -0.0489 1.1660 0.4176 C 0 0 0 0 0 0 1.2021 1.7896 0.2505 C 0 0 0 0 0 0 1.2869 3.1760 -0.0039 C 0 0 0 0 0 0 2.6162 3.7738 -0.1149 C 0 0 0 0 0 0 3.6369 3.3556 -0.8618 N 0 0 0 0 0 0 4.5909 4.2648 -0.5124 C 0 0 0 0 0 0 4.2677 5.1275 0.4423 N 0 0 0 0 0 0 2.9314 4.8021 0.7157 O 0 0 0 0 0 0 5.9461 4.2104 -1.1095 C 0 0 0 0 0 0 6.4273 2.9863 -1.6359 C 0 0 0 0 0 0 7.7100 2.8843 -2.2090 C 0 0 0 0 0 0 8.5409 4.0162 -2.2690 C 0 0 0 0 0 0 8.0805 5.2433 -1.7589 C 0 0 0 0 0 0 6.7967 5.3443 -1.1865 C 0 0 0 0 0 0 6.3992 6.5557 -0.7290 F 0 0 0 0 0 0 -2.0586 10.0965 0.0522 H 0 0 0 0 0 0 -2.3285 10.2473 1.7866 H 0 0 0 0 0 0 -0.6894 10.2130 1.1534 H 0 0 0 0 0 0 -1.2866 8.0360 2.1691 H 0 0 0 0 0 0 -3.5055 7.8500 0.0691 H 0 0 0 0 0 0 -3.1087 6.6127 1.2572 H 0 0 0 0 0 0 -3.7557 8.1545 1.7844 H 0 0 0 0 0 0 0.3021 8.0587 0.2625 H 0 0 0 0 0 0 -1.0185 7.8732 -0.8728 H 0 0 0 0 0 0 -1.1453 5.7672 1.0479 H 0 0 0 0 0 0 -2.0720 3.8730 -0.0406 H 0 0 0 0 0 0 -2.1900 1.4475 0.4461 H 0 0 0 0 0 0 -0.1022 0.1045 0.6134 H 0 0 0 0 0 0 2.1093 1.2063 0.3238 H 0 0 0 0 0 0 5.7982 2.1085 -1.5965 H 0 0 0 0 0 0 8.0532 1.9377 -2.6024 H 0 0 0 0 0 0 9.5257 3.9464 -2.7082 H 0 0 0 0 0 0 8.7094 6.1199 -1.8070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 M END > ZINC02427110 > 8.95873 > 9.90762e-05 > 1 > ZINC02427110-1267 $$$$ ZINC02427742 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -2.1064 3.9938 5.6364 C 0 0 0 0 0 0 -1.9922 3.5588 4.1899 C 0 0 0 0 0 0 -1.9294 4.5267 3.1645 C 0 0 0 0 0 0 -1.8246 4.1235 1.8185 C 0 0 0 0 0 0 -1.7786 2.7512 1.5033 C 0 0 0 0 0 0 -1.8517 1.7799 2.5209 C 0 0 0 0 0 0 -1.9571 2.1854 3.8661 C 0 0 0 0 0 0 -1.6302 2.2278 -0.2016 S 0 0 0 0 0 0 -1.3197 3.3839 -1.0582 O 0 0 0 0 0 0 -2.7693 1.3497 -0.5134 O 0 0 0 0 0 0 -0.2214 1.2260 -0.1928 N 0 0 0 0 0 0 -0.1503 -0.1850 -0.3091 C 0 0 0 0 0 0 -1.0864 -1.2228 -0.4920 C 0 0 0 0 0 0 -0.6363 -2.5576 -0.5570 C 0 0 0 0 0 0 0.7377 -2.8600 -0.4392 C 0 0 0 0 0 0 1.6851 -1.8318 -0.2548 C 0 0 0 0 0 0 1.2464 -0.4925 -0.1903 C 0 0 0 0 0 0 2.0169 0.6698 -0.0033 C 0 0 0 0 0 0 1.0996 1.6240 -0.0166 C 0 0 0 0 0 0 1.8777 2.7950 0.2054 C 0 0 0 0 0 0 1.4910 4.1488 0.3101 C 0 0 0 0 0 0 2.4702 5.1407 0.5411 C 0 0 0 0 0 0 3.8338 4.7880 0.6708 C 0 0 0 0 0 0 4.2423 3.4428 0.5682 C 0 0 0 0 0 0 3.2719 2.4540 0.3380 C 0 0 0 0 0 0 3.2943 1.0562 0.1893 N 0 0 0 0 0 0 4.0946 0.4427 0.2227 H 0 0 0 0 0 0 2.0507 6.5919 0.6512 C 0 0 0 0 0 0 -3.1550 4.0970 5.9169 H 0 0 0 0 0 0 -1.6431 3.2642 6.3013 H 0 0 0 0 0 0 -1.6123 4.9528 5.7955 H 0 0 0 0 0 0 -1.9626 5.5799 3.4046 H 0 0 0 0 0 0 -1.7792 4.8585 1.0279 H 0 0 0 0 0 0 -1.8258 0.7307 2.2636 H 0 0 0 0 0 0 -2.0114 1.4388 4.6458 H 0 0 0 0 0 0 -2.1408 -1.0101 -0.5883 H 0 0 0 0 0 0 -1.3509 -3.3552 -0.7011 H 0 0 0 0 0 0 1.0661 -3.8879 -0.4923 H 0 0 0 0 0 0 2.7347 -2.0682 -0.1648 H 0 0 0 0 0 0 0.4592 4.4374 0.2076 H 0 0 0 0 0 0 4.5760 5.5527 0.8485 H 0 0 0 0 0 0 5.2850 3.1802 0.6670 H 0 0 0 0 0 0 1.7213 6.8120 1.6667 H 0 0 0 0 0 0 2.8763 7.2598 0.4041 H 0 0 0 0 0 0 1.2287 6.8083 -0.0321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02427742 > 57.4497 > 0.000108134 > 1 > ZINC02427742-1268 $$$$ ZINC02430229 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.1693 -0.4711 -0.1813 C 0 0 0 0 0 0 4.8280 0.1130 -0.6629 C 0 0 1 0 0 0 3.6606 -0.6605 -0.0041 C 0 0 0 0 0 0 2.3671 0.1203 -0.0775 C 0 0 0 0 0 0 1.1282 -0.5541 -0.0837 C 0 0 0 0 0 0 -0.0715 0.1789 -0.1500 C 0 0 0 0 0 0 -0.0346 1.5847 -0.2068 C 0 0 0 0 0 0 1.2027 2.2578 -0.2000 C 0 0 0 0 0 0 2.4131 1.5311 -0.1404 C 0 0 0 0 0 0 3.7143 2.2617 -0.1314 C 0 0 0 0 0 0 3.8023 3.4831 -0.0366 O 0 0 0 0 0 0 4.8356 1.4915 -0.2544 O 0 0 0 0 0 0 4.7733 0.0091 -2.2083 C 0 0 0 0 0 0 4.6172 -1.0955 -2.7257 O 0 0 0 0 0 0 4.9470 1.1540 -2.8918 N 0 0 0 0 0 0 4.9001 1.3938 -4.2835 C 0 0 0 0 0 0 4.7016 0.4557 -5.2121 N 0 0 0 0 0 0 4.6915 0.9847 -6.5037 C 0 0 0 0 0 0 4.8927 2.3433 -6.5474 C 0 0 0 0 0 0 5.1051 3.0069 -4.9459 S 0 0 0 0 0 0 4.9331 3.2183 -7.7566 C 0 0 0 0 0 0 3.7066 4.1075 -7.8537 C 0 0 0 0 0 0 2.4678 3.5610 -8.2518 C 0 0 0 0 0 0 1.3263 4.3826 -8.3359 C 0 0 0 0 0 0 1.4181 5.7515 -8.0221 C 0 0 0 0 0 0 2.6513 6.2998 -7.6227 C 0 0 0 0 0 0 3.7944 5.4803 -7.5376 C 0 0 0 0 0 0 0.3211 6.5400 -8.1033 F 0 0 0 0 0 0 6.2492 -1.5311 -0.4278 H 0 0 0 0 0 0 7.0155 0.0371 -0.6455 H 0 0 0 0 0 0 6.2811 -0.3731 0.8987 H 0 0 0 0 0 0 3.8736 -0.8384 1.0503 H 0 0 0 0 0 0 3.5309 -1.6447 -0.4584 H 0 0 0 0 0 0 1.0919 -1.6335 -0.0405 H 0 0 0 0 0 0 -1.0206 -0.3375 -0.1568 H 0 0 0 0 0 0 -0.9555 2.1479 -0.2556 H 0 0 0 0 0 0 1.2193 3.3383 -0.2422 H 0 0 0 0 0 0 5.1078 1.9663 -2.3165 H 0 0 0 0 0 0 4.5301 0.3170 -7.3379 H 0 0 0 0 0 0 5.8351 3.8311 -7.7387 H 0 0 0 0 0 0 4.9997 2.6097 -8.6595 H 0 0 0 0 0 0 2.3874 2.5097 -8.4876 H 0 0 0 0 0 0 0.3768 3.9664 -8.6382 H 0 0 0 0 0 0 2.7148 7.3502 -7.3804 H 0 0 0 0 0 0 4.7348 5.9098 -7.2241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02430229 > 2_S_12_13_3_1 > -2.82089 > 0.000160364 > 1 > 2_S_12_13_3_1 > 2_S_12_13_3_1 > ZINC02430229-1269 $$$$ ZINC02432169 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -8.2494 0.0040 -2.3146 C 0 0 0 0 0 0 -7.9011 0.0359 -0.8361 C 0 0 0 0 0 0 -8.9557 0.0305 0.0995 C 0 0 0 0 0 0 -8.6846 0.0460 1.4774 C 0 0 0 0 0 0 -7.3558 0.0672 1.9324 C 0 0 0 0 0 0 -6.2826 0.0854 1.0107 C 0 0 0 0 0 0 -6.5552 0.0674 -0.3834 C 0 0 0 0 0 0 -5.3939 0.0808 -1.3746 C 0 0 0 0 0 0 -4.9216 0.0753 1.4253 N 0 0 0 0 0 0 -4.3635 0.4226 2.5979 C 0 0 0 0 0 0 -4.9858 0.8207 3.5793 O 0 0 0 0 0 0 -2.8427 0.3093 2.6858 C 0 0 0 0 0 0 -2.0052 -0.0118 1.0975 S 0 0 0 0 0 0 -0.2865 -0.0687 1.4833 C 0 0 0 0 0 0 0.6926 -0.2580 0.5129 C 0 0 0 0 0 0 2.0456 -0.2909 0.9212 C 0 0 0 0 0 0 2.8115 -0.4990 -0.2991 C 0 0 0 0 0 0 4.1749 -0.6313 -0.6482 C 0 0 0 0 0 0 4.5610 -0.8314 -1.9919 C 0 0 0 0 0 0 3.5901 -0.9032 -3.0139 C 0 0 0 0 0 0 2.2234 -0.7750 -2.6982 C 0 0 0 0 0 0 1.8579 -0.5765 -1.3568 C 0 0 0 0 0 0 0.5814 -0.4294 -0.8519 O 0 0 0 0 0 0 2.3937 -0.1458 2.2036 N 0 0 0 0 0 0 1.3645 0.0287 3.0391 C 0 0 0 0 0 0 0.0605 0.0757 2.7688 N 0 0 0 0 0 0 -7.9348 0.9278 -2.8007 H 0 0 0 0 0 0 -7.7618 -0.8380 -2.8064 H 0 0 0 0 0 0 -9.3234 -0.1024 -2.4694 H 0 0 0 0 0 0 -9.9835 0.0100 -0.2334 H 0 0 0 0 0 0 -9.4964 0.0355 2.1898 H 0 0 0 0 0 0 -7.1849 0.0595 2.9981 H 0 0 0 0 0 0 -4.8782 -0.8795 -1.3589 H 0 0 0 0 0 0 -5.7004 0.2759 -2.4001 H 0 0 0 0 0 0 -4.6779 0.8612 -1.1148 H 0 0 0 0 0 0 -4.2488 -0.1642 0.7129 H 0 0 0 0 0 0 -2.5953 -0.4887 3.3861 H 0 0 0 0 0 0 -2.4506 1.2344 3.1095 H 0 0 0 0 0 0 4.9211 -0.5769 0.1311 H 0 0 0 0 0 0 5.6087 -0.9302 -2.2389 H 0 0 0 0 0 0 3.8949 -1.0564 -4.0392 H 0 0 0 0 0 0 1.4687 -0.8277 -3.4692 H 0 0 0 0 0 0 1.6264 0.1473 4.0796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 26 2 0 0 0 14 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 M END > ZINC02432169 > -85.3571 > 6.51795e-05 > 1 > ZINC02432169-1270 $$$$ ZINC02432956 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 7.5585 0.1195 -5.4403 C 0 0 0 0 0 0 7.2089 0.6047 -4.0480 C 0 0 0 0 0 0 7.8665 0.0620 -2.9263 C 0 0 0 0 0 0 7.5444 0.5108 -1.6315 C 0 0 0 0 0 0 6.5614 1.5058 -1.4467 C 0 0 0 0 0 0 5.9046 2.0490 -2.5745 C 0 0 0 0 0 0 6.2261 1.5985 -3.8691 C 0 0 0 0 0 0 6.2200 1.9826 -0.0424 C 0 0 1 0 0 0 6.6732 1.3067 0.6852 H 0 0 0 0 0 0 6.7100 3.3969 0.2409 C 0 0 0 0 0 0 5.8836 4.4510 0.3951 C 0 0 0 0 0 0 6.3899 5.7846 0.6466 C 0 0 0 0 0 0 7.7245 5.9157 0.7435 C 0 0 0 0 0 0 8.6065 4.8656 0.6295 O 0 0 0 0 0 0 8.1828 3.5791 0.4052 C 0 0 0 0 0 0 8.9746 2.6411 0.3748 O 0 0 0 0 0 0 5.4702 6.9832 0.7892 C 0 0 0 0 0 0 4.5101 4.2482 0.3406 N 0 0 0 0 0 0 3.9604 3.0158 0.2570 C 0 0 0 0 0 0 2.6096 2.9017 0.2898 N 0 0 0 0 0 0 1.8579 1.7270 0.1862 C 0 0 0 0 0 0 2.3678 0.4973 0.0407 N 0 0 0 0 0 0 1.3340 -0.4379 -0.0383 C 0 0 0 0 0 0 1.4692 -1.8323 -0.1974 C 0 0 0 0 0 0 0.3389 -2.6713 -0.2617 C 0 0 0 0 0 0 -0.9529 -2.1207 -0.1663 C 0 0 0 0 0 0 -1.1198 -0.7325 -0.0075 C 0 0 0 0 0 0 0.0153 0.0971 0.0551 C 0 0 0 0 0 0 0.0980 1.8459 0.2460 S 0 0 0 0 0 0 6.9531 -0.7490 -5.7010 H 0 0 0 0 0 0 7.3811 0.8973 -6.1837 H 0 0 0 0 0 0 8.6095 -0.1657 -5.5004 H 0 0 0 0 0 0 8.6251 -0.6978 -3.0555 H 0 0 0 0 0 0 8.0697 0.0916 -0.7842 H 0 0 0 0 0 0 5.1528 2.8149 -2.4602 H 0 0 0 0 0 0 5.7198 2.0182 -4.7273 H 0 0 0 0 0 0 8.2385 6.8498 0.9256 H 0 0 0 0 0 0 4.8039 6.8619 1.6438 H 0 0 0 0 0 0 6.0415 7.8999 0.9468 H 0 0 0 0 0 0 4.8715 7.1226 -0.1116 H 0 0 0 0 0 0 3.8597 5.0187 0.4066 H 0 0 0 0 0 0 1.9974 3.6997 0.3874 H 0 0 0 0 0 0 2.4545 -2.2671 -0.2732 H 0 0 0 0 0 0 0.4617 -3.7394 -0.3847 H 0 0 0 0 0 0 -1.8187 -2.7700 -0.2163 H 0 0 0 0 0 0 -2.1125 -0.3099 0.0651 H 0 0 0 0 0 0 4.7635 1.9409 0.1525 N 0 3 0 0 0 0 4.3223 1.0262 0.0673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 47 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 47 2 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 29 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02432956 > 8_S_47_10_5_9 > 27.8697 > 0.000100237 > 1 > 8_S_47_10_5_9 > 8_S_47_10_5_9 > ZINC02432956-1271 $$$$ ZINC02434210 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -8.5211 6.6280 -0.1582 C 0 0 0 0 0 0 -7.2847 5.7543 -0.2014 C 0 0 0 0 0 0 -7.2196 4.5824 0.5786 C 0 0 0 0 0 0 -6.0696 3.7703 0.5391 C 0 0 0 0 0 0 -4.9682 4.1251 -0.2697 C 0 0 0 0 0 0 -5.0450 5.2955 -1.0616 C 0 0 0 0 0 0 -6.1952 6.1079 -1.0226 C 0 0 0 0 0 0 -3.7531 3.2428 -0.3008 C 0 0 0 0 0 0 -3.8547 2.0276 -0.1352 O 0 0 0 0 0 0 -2.5906 3.9051 -0.4384 N 0 0 0 0 0 0 -1.2866 3.3894 -0.3105 C 0 0 0 0 0 0 -0.4318 4.0733 0.5026 C 0 0 0 0 0 0 0.9407 3.5377 0.7066 C 0 0 0 0 0 0 1.7924 4.1502 1.3582 O 0 0 0 0 0 0 1.2306 2.2154 0.0983 C 0 0 0 0 0 0 2.4502 1.5616 0.3884 C 0 0 0 0 0 0 2.7275 0.2957 -0.1576 C 0 0 0 0 0 0 1.7816 -0.3237 -0.9919 C 0 0 0 0 0 0 0.5677 0.3255 -1.2869 C 0 0 0 0 0 0 0.2755 1.6078 -0.7547 C 0 0 0 0 0 0 -0.8827 2.2613 -1.0539 N 0 0 0 0 0 0 -1.6218 1.8645 -2.2577 C 0 0 0 0 0 0 -0.8540 5.2345 1.2450 C 0 0 0 0 0 0 -0.3046 6.4749 1.0443 C 0 0 0 0 0 0 -0.8871 7.4619 1.8940 C 0 0 0 0 0 0 -1.8550 6.9509 2.7228 C 0 0 0 0 0 0 -2.0683 5.2348 2.4967 S 0 0 0 0 0 0 -8.4277 7.3731 0.6321 H 0 0 0 0 0 0 -8.6656 7.1473 -1.1059 H 0 0 0 0 0 0 -9.4125 6.0308 0.0360 H 0 0 0 0 0 0 -8.0504 4.2979 1.2083 H 0 0 0 0 0 0 -6.0289 2.8692 1.1358 H 0 0 0 0 0 0 -4.2304 5.5763 -1.7132 H 0 0 0 0 0 0 -6.2400 7.0004 -1.6302 H 0 0 0 0 0 0 -2.6751 4.9071 -0.3621 H 0 0 0 0 0 0 3.1751 2.0299 1.0399 H 0 0 0 0 0 0 3.6596 -0.2013 0.0714 H 0 0 0 0 0 0 1.9840 -1.3012 -1.4048 H 0 0 0 0 0 0 -0.1379 -0.1918 -1.9187 H 0 0 0 0 0 0 -2.2725 1.0161 -2.0416 H 0 0 0 0 0 0 -2.2391 2.6725 -2.6490 H 0 0 0 0 0 0 -0.9457 1.5848 -3.0662 H 0 0 0 0 0 0 0.4802 6.7046 0.3373 H 0 0 0 0 0 0 -0.5748 8.4964 1.8715 H 0 0 0 0 0 0 -2.4455 7.4706 3.4642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC02434210 > 38.9653 > 4.32837e-05 > 1 > ZINC02434210-1272 $$$$ ZINC02434241 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.2425 6.3637 6.1781 C 0 0 0 0 0 0 -3.3452 5.4140 4.9753 C 0 0 0 0 0 0 -3.8385 6.1658 3.7259 C 0 0 0 0 0 0 -2.0119 4.6686 4.7466 C 0 0 0 0 0 0 -2.0647 3.7415 3.6261 N 0 0 0 0 0 0 -1.5434 3.9382 2.3406 C 0 0 0 0 0 0 -1.7824 2.8554 1.5237 C 0 0 0 0 0 0 -2.4591 1.9316 2.3684 C 0 0 0 0 0 0 -2.6410 2.4762 3.6630 C 0 0 0 0 0 0 -3.2516 1.8462 4.7061 N 0 0 0 0 0 0 -3.6963 0.6014 4.4050 C 0 0 0 0 0 0 -4.3524 -0.1515 5.4011 C 0 0 0 0 0 0 -4.8300 -1.4487 5.1401 C 0 0 0 0 0 0 -4.6544 -2.0128 3.8655 C 0 0 0 0 0 0 -4.0019 -1.2763 2.8602 C 0 0 0 0 0 0 -3.5165 0.0253 3.1037 C 0 0 0 0 0 0 -2.8924 0.6916 2.0977 N 0 0 0 0 0 0 -1.3389 2.5386 -0.1588 S 0 0 0 0 0 0 -0.6451 3.7290 -0.6835 O 0 0 0 0 0 0 -2.5142 2.0066 -0.8682 O 0 0 0 0 0 0 -0.1265 1.2293 -0.0122 C 0 0 0 0 0 0 1.2245 1.5554 0.2224 C 0 0 0 0 0 0 2.1754 0.5241 0.3655 C 0 0 0 0 0 0 1.7728 -0.8237 0.2781 C 0 0 0 0 0 0 0.4204 -1.1451 0.0470 C 0 0 0 0 0 0 -0.5335 -0.1173 -0.0982 C 0 0 0 0 0 0 2.6865 -1.8109 0.4195 F 0 0 0 0 0 0 -0.8747 5.1055 1.9645 N 0 0 0 0 0 0 -2.5068 7.1497 6.0045 H 0 0 0 0 0 0 -4.1996 6.8447 6.3830 H 0 0 0 0 0 0 -2.9493 5.8263 7.0807 H 0 0 0 0 0 0 -4.1006 4.6648 5.2198 H 0 0 0 0 0 0 -4.0245 5.4864 2.8936 H 0 0 0 0 0 0 -4.7747 6.6880 3.9251 H 0 0 0 0 0 0 -3.1103 6.9057 3.3926 H 0 0 0 0 0 0 -1.7452 4.0997 5.6384 H 0 0 0 0 0 0 -1.1993 5.3769 4.5861 H 0 0 0 0 0 0 -4.4906 0.2775 6.3826 H 0 0 0 0 0 0 -5.3310 -2.0075 5.9176 H 0 0 0 0 0 0 -5.0200 -3.0079 3.6561 H 0 0 0 0 0 0 -3.8725 -1.7140 1.8812 H 0 0 0 0 0 0 1.5229 2.5922 0.2853 H 0 0 0 0 0 0 3.2143 0.7618 0.5411 H 0 0 0 0 0 0 0.1184 -2.1800 -0.0177 H 0 0 0 0 0 0 -1.5747 -0.3512 -0.2715 H 0 0 0 0 0 0 -0.5832 5.2191 0.9945 H 0 0 0 0 0 0 -0.7688 5.9415 2.5204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02434241 > 92.8868 > 5.18835e-05 > 1 > ZINC02434241-1273 $$$$ ZINC02435024 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.5469 0.4413 1.1794 C 0 0 0 0 0 0 2.2041 0.6424 0.5081 C 0 0 0 0 0 0 2.1352 0.8989 -0.8741 C 0 0 0 0 0 0 0.8882 1.0881 -1.4979 C 0 0 0 0 0 0 -0.3100 1.0178 -0.7470 C 0 0 0 0 0 0 -0.2365 0.7705 0.6467 C 0 0 0 0 0 0 1.0179 0.5826 1.2646 C 0 0 0 0 0 0 -1.4950 0.6978 1.4960 C 0 0 0 0 0 0 -1.5979 1.2168 -1.3170 N 0 0 0 0 0 0 -2.0006 1.2050 -2.5995 C 0 0 0 0 0 0 -1.2646 1.0147 -3.5642 O 0 0 0 0 0 0 -3.4894 1.4428 -2.8455 C 0 0 0 0 0 0 -4.5183 1.4924 -1.3399 S 0 0 0 0 0 0 -6.1643 1.7560 -1.9120 C 0 0 0 0 0 0 -7.2545 1.8235 -1.0500 C 0 0 0 0 0 0 -8.5369 2.0397 -1.6044 C 0 0 0 0 0 0 -9.4488 2.0599 -0.4700 C 0 0 0 0 0 0 -10.8384 2.2241 -0.2697 C 0 0 0 0 0 0 -11.3916 2.1830 1.0292 C 0 0 0 0 0 0 -10.5648 1.9766 2.1545 C 0 0 0 0 0 0 -9.1762 1.8096 1.9879 C 0 0 0 0 0 0 -8.6437 1.8534 0.6891 C 0 0 0 0 0 0 -7.3198 1.7122 0.3239 O 0 0 0 0 0 0 -8.7158 2.1784 -2.9218 N 0 0 0 0 0 0 -7.5935 2.0948 -3.6436 C 0 0 0 0 0 0 -6.3418 1.8956 -3.2321 N 0 0 0 0 0 0 4.2759 0.0333 0.4786 H 0 0 0 0 0 0 3.9256 1.3921 1.5547 H 0 0 0 0 0 0 3.4630 -0.2514 2.0172 H 0 0 0 0 0 0 3.0373 0.9554 -1.4658 H 0 0 0 0 0 0 0.8804 1.2939 -2.5572 H 0 0 0 0 0 0 1.0736 0.3914 2.3265 H 0 0 0 0 0 0 -2.1641 -0.0778 1.1218 H 0 0 0 0 0 0 -1.2616 0.4621 2.5345 H 0 0 0 0 0 0 -2.0218 1.6523 1.4808 H 0 0 0 0 0 0 -2.3535 1.3343 -0.6590 H 0 0 0 0 0 0 -3.6046 2.3830 -3.3853 H 0 0 0 0 0 0 -3.8619 0.6548 -3.5006 H 0 0 0 0 0 0 -11.4746 2.3823 -1.1284 H 0 0 0 0 0 0 -12.4567 2.3106 1.1618 H 0 0 0 0 0 0 -10.9969 1.9466 3.1445 H 0 0 0 0 0 0 -8.5306 1.6508 2.8392 H 0 0 0 0 0 0 -7.7184 2.2048 -4.7102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 26 2 0 0 0 14 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 M END > ZINC02435024 > -86.951 > 0.000124304 > 1 > ZINC02435024-1274 $$$$ ZINC02435834 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.6043 1.8281 -2.2430 C 0 0 0 0 0 0 -0.8678 2.2409 -1.0430 N 0 0 0 0 0 0 0.2867 1.5874 -0.7295 C 0 0 0 0 0 0 0.5755 0.2958 -1.2408 C 0 0 0 0 0 0 1.7856 -0.3537 -0.9315 C 0 0 0 0 0 0 2.7312 0.2747 -0.1035 C 0 0 0 0 0 0 2.4572 1.5499 0.4219 C 0 0 0 0 0 0 1.2413 2.2041 0.1174 C 0 0 0 0 0 0 0.9548 3.5368 0.7043 C 0 0 0 0 0 0 1.8068 4.1562 1.3489 O 0 0 0 0 0 0 -0.4148 4.0746 0.4874 C 0 0 0 0 0 0 -1.2696 3.3818 -0.3182 C 0 0 0 0 0 0 -2.5707 3.9015 -0.4585 N 0 0 0 0 0 0 -3.7363 3.2460 -0.3150 C 0 0 0 0 0 0 -3.8450 2.0341 -0.1328 O 0 0 0 0 0 0 -4.9475 4.1344 -0.2928 C 0 0 0 0 0 0 -5.0237 5.2927 -1.1007 C 0 0 0 0 0 0 -6.1703 6.1116 -1.0711 C 0 0 0 0 0 0 -7.2676 5.7815 -0.2378 C 0 0 0 0 0 0 -7.1924 4.6182 0.5524 C 0 0 0 0 0 0 -6.0480 3.7981 0.5231 C 0 0 0 0 0 0 -8.4240 6.5244 -0.1454 O 0 0 0 0 0 0 -8.5361 7.6930 -0.9440 C 0 0 0 0 0 0 -0.8353 5.2484 1.2108 C 0 0 0 0 0 0 -0.2796 6.4835 0.9947 C 0 0 0 0 0 0 -0.8619 7.4854 1.8269 C 0 0 0 0 0 0 -1.8362 6.9908 2.6582 C 0 0 0 0 0 0 -2.0554 5.2723 2.4568 S 0 0 0 0 0 0 -2.2586 0.9853 -2.0160 H 0 0 0 0 0 0 -2.2173 2.6321 -2.6489 H 0 0 0 0 0 0 -0.9263 1.5336 -3.0447 H 0 0 0 0 0 0 -0.1300 -0.2285 -1.8670 H 0 0 0 0 0 0 1.9855 -1.3383 -1.3285 H 0 0 0 0 0 0 3.6604 -0.2226 0.1365 H 0 0 0 0 0 0 3.1817 2.0252 1.0687 H 0 0 0 0 0 0 -2.6492 4.9046 -0.3940 H 0 0 0 0 0 0 -4.2101 5.5596 -1.7594 H 0 0 0 0 0 0 -6.1859 6.9867 -1.7023 H 0 0 0 0 0 0 -8.0253 4.3509 1.1863 H 0 0 0 0 0 0 -6.0126 2.9061 1.1335 H 0 0 0 0 0 0 -8.4809 7.4558 -2.0073 H 0 0 0 0 0 0 -9.5029 8.1618 -0.7611 H 0 0 0 0 0 0 -7.7640 8.4219 -0.6945 H 0 0 0 0 0 0 0.5099 6.6994 0.2885 H 0 0 0 0 0 0 -0.5447 8.5180 1.7913 H 0 0 0 0 0 0 -2.4275 7.5237 3.3898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 M END > ZINC02435834 > 41.4799 > 6.61368e-05 > 1 > ZINC02435834-1275 $$$$ ZINC02438375 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.4879 -0.0959 -1.8492 C 0 0 0 0 0 0 2.5083 0.5674 -0.9098 C 0 0 0 0 0 0 3.9399 0.3654 -1.4163 C 0 0 0 0 0 0 2.2910 1.9739 -0.8643 O 0 0 0 0 0 0 1.2826 2.4970 -0.0816 C 0 0 0 0 0 0 0.4122 1.7340 0.7369 C 0 0 0 0 0 0 -0.5852 2.3671 1.5036 C 0 0 0 0 0 0 -0.7289 3.7663 1.4601 C 0 0 0 0 0 0 0.1270 4.5379 0.6461 C 0 0 0 0 0 0 1.1284 3.8973 -0.1123 C 0 0 0 0 0 0 -0.0194 5.9882 0.5774 C 0 0 0 0 0 0 1.0136 6.8278 0.7135 N 0 0 0 0 0 0 0.4887 8.0997 0.6043 N 0 0 0 0 0 0 -0.8154 7.9201 0.4004 C 0 0 0 0 0 0 -1.1878 6.6305 0.3663 N 0 0 0 0 0 0 -2.4607 6.1087 0.1484 N 0 0 0 0 0 0 -3.5614 6.9285 -0.0660 C 0 0 0 0 0 0 -3.4773 8.2763 -0.1026 C 0 0 0 0 0 0 -1.9906 9.2049 0.1720 S 0 0 0 0 0 0 -4.8285 6.2382 -0.3649 C 0 0 0 0 0 0 -5.6632 6.6883 -1.4115 C 0 0 0 0 0 0 -6.8743 6.0234 -1.6864 C 0 0 0 0 0 0 -7.2592 4.9104 -0.9143 C 0 0 0 0 0 0 -6.4339 4.4627 0.1352 C 0 0 0 0 0 0 -5.2215 5.1251 0.4109 C 0 0 0 0 0 0 1.6627 -1.1695 -1.9216 H 0 0 0 0 0 0 0.4642 0.0468 -1.5057 H 0 0 0 0 0 0 1.5554 0.3210 -2.8543 H 0 0 0 0 0 0 2.4557 0.1295 0.0873 H 0 0 0 0 0 0 4.6574 0.8430 -0.7486 H 0 0 0 0 0 0 4.1942 -0.6930 -1.4740 H 0 0 0 0 0 0 4.0731 0.7984 -2.4081 H 0 0 0 0 0 0 0.4886 0.6597 0.7985 H 0 0 0 0 0 0 -1.2361 1.7758 2.1315 H 0 0 0 0 0 0 -1.4849 4.2474 2.0644 H 0 0 0 0 0 0 1.7901 4.4894 -0.7289 H 0 0 0 0 0 0 -2.5334 5.1057 0.0520 H 0 0 0 0 0 0 -4.3534 8.8770 -0.2993 H 0 0 0 0 0 0 -5.3749 7.5362 -2.0160 H 0 0 0 0 0 0 -7.5079 6.3679 -2.4909 H 0 0 0 0 0 0 -8.1898 4.4028 -1.1249 H 0 0 0 0 0 0 -6.7345 3.6141 0.7327 H 0 0 0 0 0 0 -4.6059 4.7836 1.2300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02438375 > 24.0075 > 6.50951e-05 > 1 > ZINC02438375-1276 $$$$ ZINC02438431 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -2.0339 0.4263 -2.4532 C 0 0 0 0 0 0 -1.7810 1.9182 -2.4894 C 0 0 0 0 0 0 -1.4476 2.7626 -1.5056 C 0 0 0 0 0 0 -1.3317 4.1002 -2.0810 C 0 0 0 0 0 0 -1.0660 5.1408 -1.4800 O 0 0 0 0 0 0 -1.5880 3.9504 -3.4048 N 0 0 0 0 0 0 -1.8738 2.6225 -3.6508 N 0 0 0 0 0 0 -2.0173 2.2692 -4.5861 H 0 0 0 0 0 0 -1.5977 4.9010 -4.4657 C 0 0 0 0 0 0 -1.3009 6.1927 -4.2766 N 0 0 0 0 0 0 -1.3873 6.8817 -5.4793 C 0 0 0 0 0 0 -1.1483 8.2573 -5.6805 C 0 0 0 0 0 0 -1.2685 8.8437 -6.9557 C 0 0 0 0 0 0 -1.6340 8.0535 -8.0624 C 0 0 0 0 0 0 -1.8793 6.6774 -7.8943 C 0 0 0 0 0 0 -1.7562 6.1022 -6.6155 C 0 0 0 0 0 0 -2.0012 4.4285 -6.1270 S 0 0 0 0 0 0 -1.2528 2.4592 -0.0273 C 0 0 0 0 0 0 -0.1296 1.4700 0.2699 C 0 0 0 0 0 0 -0.4829 0.1490 0.6222 C 0 0 0 0 0 0 0.5059 -0.8141 0.8892 C 0 0 0 0 0 0 1.8647 -0.4646 0.8098 C 0 0 0 0 0 0 2.2376 0.8507 0.4696 C 0 0 0 0 0 0 1.2440 1.8313 0.2017 C 0 0 0 0 0 0 1.6597 3.1449 -0.1233 C 0 0 0 0 0 0 3.0271 3.4725 -0.1914 C 0 0 0 0 0 0 4.0017 2.4927 0.0682 C 0 0 0 0 0 0 3.6065 1.1841 0.4000 C 0 0 0 0 0 0 -2.7902 0.1886 -1.7049 H 0 0 0 0 0 0 -2.3790 0.0554 -3.4184 H 0 0 0 0 0 0 -1.1166 -0.1033 -2.1934 H 0 0 0 0 0 0 -0.8684 8.8590 -4.8291 H 0 0 0 0 0 0 -1.0799 9.9007 -7.0834 H 0 0 0 0 0 0 -1.7256 8.5066 -9.0409 H 0 0 0 0 0 0 -2.1601 6.0636 -8.7376 H 0 0 0 0 0 0 -2.1960 2.0714 0.3572 H 0 0 0 0 0 0 -1.0788 3.3822 0.5273 H 0 0 0 0 0 0 -1.5230 -0.1368 0.6811 H 0 0 0 0 0 0 0.2219 -1.8222 1.1536 H 0 0 0 0 0 0 2.6190 -1.2099 1.0151 H 0 0 0 0 0 0 0.9449 3.9277 -0.3204 H 0 0 0 0 0 0 3.3250 4.4806 -0.4412 H 0 0 0 0 0 0 5.0507 2.7455 0.0170 H 0 0 0 0 0 0 4.3601 0.4374 0.6029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02438431 > 38.1119 > 0.000135836 > 1 > ZINC02438431-1277 $$$$ ZINC02439427 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -5.1223 4.6398 2.7395 C 0 0 0 0 0 0 -4.0477 4.9814 1.7325 C 0 0 0 0 0 0 -3.3913 3.9372 1.2159 N 0 0 0 0 0 0 -2.4406 4.2578 0.3302 C 0 0 0 0 0 0 -1.5076 3.4653 -0.4573 C 0 0 0 0 0 0 -1.2100 2.0938 -0.6262 C 0 0 0 0 0 0 -0.1948 1.6783 -1.5159 C 0 0 0 0 0 0 0.5435 2.6276 -2.2549 C 0 0 0 0 0 0 0.2708 4.0018 -2.1087 C 0 0 0 0 0 0 -0.7421 4.3965 -1.2196 C 0 0 0 0 0 0 -1.1536 5.6846 -0.9411 O 0 0 0 0 0 0 -2.1714 5.6026 -0.0125 C 0 0 0 0 0 0 -2.9236 6.6022 0.5963 C 0 0 0 0 0 0 -3.8759 6.2799 1.4842 N 0 0 0 0 0 0 -2.6839 8.3147 0.2556 S 0 0 0 0 0 0 -3.9187 9.1791 1.2814 C 0 0 0 0 0 0 -3.9123 10.7011 1.1518 C 0 0 0 0 0 0 -4.7759 11.3484 1.7378 O 0 0 0 0 0 0 -2.9467 11.2365 0.3837 N 0 0 0 0 0 0 -2.6757 12.5945 0.0637 C 0 0 0 0 0 0 -1.7807 12.8367 -1.0011 C 0 0 0 0 0 0 -1.4504 14.1547 -1.3722 C 0 0 0 0 0 0 -2.0073 15.2432 -0.6774 C 0 0 0 0 0 0 -2.8925 15.0134 0.3908 C 0 0 0 0 0 0 -3.2251 13.6966 0.7646 C 0 0 0 0 0 0 -1.6884 16.5088 -1.0344 F 0 0 0 0 0 0 -4.6701 4.4247 3.7071 H 0 0 0 0 0 0 -5.8255 5.4638 2.8626 H 0 0 0 0 0 0 -5.6819 3.7614 2.4178 H 0 0 0 0 0 0 -1.7732 1.3648 -0.0621 H 0 0 0 0 0 0 0.0179 0.6249 -1.6312 H 0 0 0 0 0 0 1.3184 2.3007 -2.9333 H 0 0 0 0 0 0 0.8270 4.7403 -2.6672 H 0 0 0 0 0 0 -4.9120 8.8134 1.0194 H 0 0 0 0 0 0 -3.7531 8.9204 2.3275 H 0 0 0 0 0 0 -2.3585 10.5444 -0.0585 H 0 0 0 0 0 0 -1.3421 12.0147 -1.5477 H 0 0 0 0 0 0 -0.7691 14.3361 -2.1900 H 0 0 0 0 0 0 -3.3150 15.8509 0.9256 H 0 0 0 0 0 0 -3.8992 13.5617 1.5967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC02439427 > -86.6238 > 0.000111154 > 1 > ZINC02439427-1278 $$$$ ZINC02440957 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.2772 -0.4076 1.1623 C 0 0 0 0 0 0 -0.0328 0.1695 0.6362 N 0 0 0 0 0 0 0.2054 1.5026 0.8146 C 0 0 0 0 0 0 -0.5700 2.2888 1.7076 C 0 0 0 0 0 0 -0.3256 3.6659 1.8673 C 0 0 0 0 0 0 0.7023 4.2884 1.1403 C 0 0 0 0 0 0 1.4899 3.5258 0.2606 C 0 0 0 0 0 0 1.2504 2.1416 0.0985 C 0 0 0 0 0 0 2.1169 1.3540 -0.8136 C 0 0 0 0 0 0 3.0035 1.8873 -1.4874 O 0 0 0 0 0 0 1.8820 -0.1084 -0.8485 C 0 0 0 0 0 0 0.8439 -0.6245 -0.1287 C 0 0 0 0 0 0 0.6663 -2.0168 -0.0978 N 0 0 0 0 0 0 0.1940 -2.7676 -1.1076 C 0 0 0 0 0 0 -0.2503 -2.3072 -2.1586 O 0 0 0 0 0 0 0.1728 -4.2439 -0.8377 C 0 0 0 0 0 0 1.2102 -4.8668 -0.1060 C 0 0 0 0 0 0 1.1857 -6.2564 0.1270 C 0 0 0 0 0 0 0.1260 -7.0506 -0.3771 C 0 0 0 0 0 0 -0.8948 -6.4264 -1.1203 C 0 0 0 0 0 0 -0.8711 -5.0381 -1.3558 C 0 0 0 0 0 0 0.0218 -8.4121 -0.1960 O 0 0 0 0 0 0 1.0484 -9.0728 0.5290 C 0 0 0 0 0 0 2.8386 -0.9612 -1.5889 C 0 0 0 0 0 0 2.7561 -1.0279 -2.9968 C 0 0 0 0 0 0 3.6588 -1.8289 -3.7218 C 0 0 0 0 0 0 4.6531 -2.5591 -3.0431 C 0 0 0 0 0 0 4.7442 -2.4870 -1.6394 C 0 0 0 0 0 0 3.8428 -1.6890 -0.9079 C 0 0 0 0 0 0 3.9799 -1.6383 0.8152 Cl 0 0 0 0 0 0 -2.1210 0.2599 0.9842 H 0 0 0 0 0 0 -1.5552 -1.3495 0.6918 H 0 0 0 0 0 0 -1.1928 -0.5805 2.2356 H 0 0 0 0 0 0 -1.3635 1.8581 2.2979 H 0 0 0 0 0 0 -0.9288 4.2452 2.5513 H 0 0 0 0 0 0 0.8922 5.3456 1.2607 H 0 0 0 0 0 0 2.2871 4.0069 -0.2893 H 0 0 0 0 0 0 0.9139 -2.4923 0.7551 H 0 0 0 0 0 0 2.0426 -4.2893 0.2704 H 0 0 0 0 0 0 1.9969 -6.6911 0.6905 H 0 0 0 0 0 0 -1.7027 -7.0227 -1.5187 H 0 0 0 0 0 0 -1.6587 -4.5796 -1.9378 H 0 0 0 0 0 0 1.1156 -8.7020 1.5526 H 0 0 0 0 0 0 0.8246 -10.1383 0.5789 H 0 0 0 0 0 0 2.0167 -8.9623 0.0390 H 0 0 0 0 0 0 1.9902 -0.4728 -3.5201 H 0 0 0 0 0 0 3.5860 -1.8819 -4.7988 H 0 0 0 0 0 0 5.3467 -3.1728 -3.5996 H 0 0 0 0 0 0 5.5095 -3.0449 -1.1203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 M END > ZINC02440957 > 42.6666 > 7.7294e-05 > 1 > ZINC02440957-1279 $$$$ ZINC02444554 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -7.0891 4.1050 1.8351 C 0 0 0 0 0 0 -6.7755 5.5599 2.1547 C 0 0 0 0 0 0 -7.8541 6.4650 2.2628 C 0 0 0 0 0 0 -7.6268 7.8228 2.5501 C 0 0 0 0 0 0 -6.3147 8.2891 2.7377 C 0 0 0 0 0 0 -5.2322 7.3963 2.6341 C 0 0 0 0 0 0 -5.4428 6.0277 2.3357 C 0 0 0 0 0 0 -4.2517 5.1091 2.2466 C 0 0 0 0 0 0 -4.2571 3.9935 2.7665 O 0 0 0 0 0 0 -3.2245 5.6147 1.5431 N 0 0 0 0 0 0 -1.9410 5.0566 1.4015 C 0 0 0 0 0 0 -0.8897 5.8227 1.8047 C 0 0 0 0 0 0 0.4849 5.2750 1.6905 C 0 0 0 0 0 0 1.4820 5.9477 1.9694 O 0 0 0 0 0 0 0.5945 3.8618 1.2496 C 0 0 0 0 0 0 1.8561 3.2236 1.2583 C 0 0 0 0 0 0 1.9762 1.8759 0.8760 C 0 0 0 0 0 0 0.8312 1.1591 0.4900 C 0 0 0 0 0 0 -0.4266 1.7913 0.4757 C 0 0 0 0 0 0 -0.5667 3.1548 0.8443 C 0 0 0 0 0 0 -1.7749 3.7881 0.8093 N 0 0 0 0 0 0 -2.8721 3.1833 0.0448 C 0 0 0 0 0 0 -1.0852 7.1175 2.3974 C 0 0 0 0 0 0 -1.5099 7.2753 3.6917 C 0 0 0 0 0 0 -1.6221 8.6515 4.0497 C 0 0 0 0 0 0 -1.2701 9.4992 3.0282 C 0 0 0 0 0 0 -0.7739 8.6302 1.5980 S 0 0 0 0 0 0 -6.8855 3.4750 2.7018 H 0 0 0 0 0 0 -8.1365 3.9706 1.5645 H 0 0 0 0 0 0 -6.4847 3.7490 1.0006 H 0 0 0 0 0 0 -8.8694 6.1206 2.1269 H 0 0 0 0 0 0 -8.4609 8.5046 2.6324 H 0 0 0 0 0 0 -6.1389 9.3300 2.9683 H 0 0 0 0 0 0 -4.2339 7.7746 2.8022 H 0 0 0 0 0 0 -3.3254 6.5799 1.2702 H 0 0 0 0 0 0 2.7375 3.7684 1.5674 H 0 0 0 0 0 0 2.9428 1.3926 0.8887 H 0 0 0 0 0 0 0.9153 0.1200 0.2070 H 0 0 0 0 0 0 -1.2796 1.1967 0.1878 H 0 0 0 0 0 0 -3.3848 2.4333 0.6487 H 0 0 0 0 0 0 -3.6096 3.9171 -0.2784 H 0 0 0 0 0 0 -2.5094 2.7084 -0.8672 H 0 0 0 0 0 0 -1.7427 6.4708 4.3758 H 0 0 0 0 0 0 -1.9461 8.9654 5.0320 H 0 0 0 0 0 0 -1.2508 10.5801 3.0318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC02444554 > 45.3074 > 5.69874e-05 > 1 > ZINC02444554-1280 $$$$ ZINC02444576 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.5062 -9.8236 0.5694 C 0 0 0 0 0 0 -1.5682 -8.7636 0.3619 C 0 0 0 0 0 0 -2.9187 -9.1335 0.2161 C 0 0 0 0 0 0 -3.9059 -8.1477 0.0278 C 0 0 0 0 0 0 -3.5774 -6.7778 -0.0188 C 0 0 0 0 0 0 -2.2035 -6.4153 0.1316 C 0 0 0 0 0 0 -1.2130 -7.4016 0.3210 C 0 0 0 0 0 0 -1.8337 -5.0530 0.0918 C 0 0 0 0 0 0 -2.8514 -4.1029 -0.0993 C 0 0 0 0 0 0 -2.8345 -2.6982 -0.1822 C 0 0 0 0 0 0 -4.0670 -2.2550 -0.3753 N 0 0 0 0 0 0 -4.8671 -3.3783 -0.3954 N 0 0 0 0 0 0 -4.1606 -4.5717 -0.2314 C 0 0 0 0 0 0 -4.5674 -5.8699 -0.2015 N 0 0 0 0 0 0 -6.2902 -3.2021 -0.5812 C 0 0 0 0 0 0 -1.6502 -1.9245 -0.1166 N 0 0 0 0 0 0 -1.5286 -0.6044 0.1003 C 0 0 0 0 0 0 -2.4477 0.1661 0.3643 O 0 0 0 0 0 0 -0.1131 -0.1141 0.0141 C 0 0 0 0 0 0 0.6197 -0.3365 -1.1756 C 0 0 0 0 0 0 1.9430 0.1282 -1.3017 C 0 0 0 0 0 0 2.5461 0.8224 -0.2374 C 0 0 0 0 0 0 1.8251 1.0485 0.9501 C 0 0 0 0 0 0 0.5005 0.5863 1.0849 C 0 0 0 0 0 0 -0.3794 0.8818 2.7517 Br 0 0 0 0 0 0 -0.3579 -10.0044 1.6343 H 0 0 0 0 0 0 -0.7964 -10.7639 0.0994 H 0 0 0 0 0 0 0.4455 -9.5132 0.1372 H 0 0 0 0 0 0 -3.2081 -10.1738 0.2489 H 0 0 0 0 0 0 -4.9385 -8.4450 -0.0823 H 0 0 0 0 0 0 -0.1775 -7.1155 0.4371 H 0 0 0 0 0 0 -0.8046 -4.7485 0.2064 H 0 0 0 0 0 0 -6.6845 -2.5523 0.2000 H 0 0 0 0 0 0 -6.4799 -2.7521 -1.5553 H 0 0 0 0 0 0 -6.7946 -4.1675 -0.5295 H 0 0 0 0 0 0 -0.7814 -2.4150 -0.2310 H 0 0 0 0 0 0 0.1579 -0.8457 -2.0101 H 0 0 0 0 0 0 2.4916 -0.0371 -2.2186 H 0 0 0 0 0 0 3.5598 1.1852 -0.3309 H 0 0 0 0 0 0 2.2890 1.5778 1.7697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC02444576 > 6.76815 > 7.02372e-05 > 1 > ZINC02444576-1281 $$$$ ZINC02446347 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 8.7389 -8.8424 0.1115 C 0 0 0 0 0 0 7.6690 -7.7695 0.0928 C 0 0 0 0 0 0 8.0242 -6.4137 0.2269 C 0 0 0 0 0 0 7.0261 -5.4229 0.2120 C 0 0 0 0 0 0 5.6704 -5.7839 0.0643 C 0 0 0 0 0 0 4.6772 -4.7803 0.0508 C 0 0 0 0 0 0 3.3394 -5.1842 -0.0984 C 0 0 0 0 0 0 2.1308 -4.4647 -0.1484 C 0 0 0 0 0 0 1.1235 -5.3095 -0.3067 N 0 0 0 0 0 0 1.6932 -6.5651 -0.3417 N 0 0 0 0 0 0 3.0842 -6.5523 -0.2188 C 0 0 0 0 0 0 4.0033 -7.5556 -0.2125 N 0 0 0 0 0 0 5.2906 -7.1546 -0.0701 C 0 0 0 0 0 0 6.3124 -8.1267 -0.0519 C 0 0 0 0 0 0 0.8219 -7.7083 -0.4992 C 0 0 0 0 0 0 2.0577 -3.0519 -0.0799 N 0 0 0 0 0 0 0.9738 -2.2808 0.1015 C 0 0 0 0 0 0 -0.1441 -2.6820 0.4155 O 0 0 0 0 0 0 1.2529 -0.8057 0.0286 C 0 0 0 0 0 0 0.5733 0.0793 0.8951 C 0 0 0 0 0 0 0.8134 1.4665 0.8335 C 0 0 0 0 0 0 1.7270 1.9820 -0.1046 C 0 0 0 0 0 0 2.3952 1.1106 -0.9854 C 0 0 0 0 0 0 2.1570 -0.2775 -0.9244 C 0 0 0 0 0 0 2.0235 3.6789 -0.1810 Cl 0 0 0 0 0 0 8.8926 -9.2031 1.1289 H 0 0 0 0 0 0 8.4514 -9.6892 -0.5127 H 0 0 0 0 0 0 9.6873 -8.4566 -0.2635 H 0 0 0 0 0 0 9.0609 -6.1298 0.3423 H 0 0 0 0 0 0 7.3096 -4.3857 0.3158 H 0 0 0 0 0 0 4.9339 -3.7369 0.1537 H 0 0 0 0 0 0 6.0400 -9.1675 -0.1508 H 0 0 0 0 0 0 0.0897 -7.7258 0.3078 H 0 0 0 0 0 0 0.3039 -7.6455 -1.4559 H 0 0 0 0 0 0 1.4064 -8.6285 -0.4698 H 0 0 0 0 0 0 2.9182 -2.5466 -0.1891 H 0 0 0 0 0 0 -0.1379 -0.3099 1.6113 H 0 0 0 0 0 0 0.2926 2.1364 1.5023 H 0 0 0 0 0 0 3.0836 1.5129 -1.7144 H 0 0 0 0 0 0 2.6595 -0.9247 -1.6285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC02446347 > 3.50023 > 0.000133036 > 1 > ZINC02446347-1282 $$$$ ZINC02448711 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.6189 3.5953 2.2964 C 0 0 0 0 0 0 -1.5813 3.0451 1.2942 C 0 0 0 0 0 0 -1.3286 2.1797 0.2473 C 0 0 0 0 0 0 -2.4897 1.8462 -0.4649 N 0 0 0 0 0 0 -3.5788 2.4512 0.0035 C 0 0 0 0 0 0 -3.2694 3.4839 1.3913 S 0 0 0 0 0 0 -4.8089 2.2072 -0.6392 N 0 0 0 0 0 0 -6.0210 2.6686 -0.3021 C 0 0 0 0 0 0 -6.2502 3.3690 0.6836 O 0 0 0 0 0 0 -7.1883 2.2414 -1.2164 C 0 0 1 0 0 0 -6.8202 1.6718 -2.0714 H 0 0 0 0 0 0 -8.2131 1.4061 -0.4265 C 0 0 0 0 0 0 -9.5566 1.7434 -1.0503 C 0 0 0 0 0 0 -9.3950 3.1718 -1.5720 C 0 0 0 0 0 0 -7.9536 3.3864 -1.7362 N 0 0 0 0 0 0 -7.3928 4.4234 -2.4053 C 0 0 0 0 0 0 -6.2268 4.3887 -2.7998 O 0 0 0 0 0 0 -8.2221 5.6017 -2.7384 C 0 0 0 0 0 0 -8.4331 6.2262 -3.9407 C 0 0 0 0 0 0 -9.2548 7.3880 -3.8325 C 0 0 0 0 0 0 -9.6328 7.6528 -2.5416 C 0 0 0 0 0 0 -8.9682 6.4869 -1.4275 S 0 0 0 0 0 0 -0.0517 1.5950 -0.1792 C 0 0 0 0 0 0 1.1289 2.3699 -0.1955 C 0 0 0 0 0 0 2.3531 1.8013 -0.5995 C 0 0 0 0 0 0 2.4064 0.4505 -0.9927 C 0 0 0 0 0 0 1.2342 -0.3291 -0.9845 C 0 0 0 0 0 0 0.0113 0.2423 -0.5805 C 0 0 0 0 0 0 -0.1374 4.4963 1.9166 H 0 0 0 0 0 0 -1.1272 3.8541 3.2255 H 0 0 0 0 0 0 0.1568 2.8677 2.5369 H 0 0 0 0 0 0 -4.7471 1.6569 -1.4785 H 0 0 0 0 0 0 -7.9936 0.3386 -0.4606 H 0 0 0 0 0 0 -8.2356 1.6975 0.6259 H 0 0 0 0 0 0 -9.7432 1.0710 -1.8889 H 0 0 0 0 0 0 -10.3884 1.6387 -0.3524 H 0 0 0 0 0 0 -9.9449 3.3271 -2.5018 H 0 0 0 0 0 0 -9.7804 3.8688 -0.8278 H 0 0 0 0 0 0 -8.0250 5.8856 -4.8813 H 0 0 0 0 0 0 -9.5240 7.9852 -4.6923 H 0 0 0 0 0 0 -10.2388 8.4678 -2.1713 H 0 0 0 0 0 0 1.0954 3.4101 0.0917 H 0 0 0 0 0 0 3.2502 2.4033 -0.6114 H 0 0 0 0 0 0 3.3445 0.0138 -1.3041 H 0 0 0 0 0 0 1.2709 -1.3651 -1.2888 H 0 0 0 0 0 0 -0.8861 -0.3594 -0.5759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02448711 > 10_R_15_8_12_11 > 14.3448 > 5.85761e-05 > 1 > 10_R_15_8_12_11 > 10_R_15_8_12_11 > ZINC02448711-1283 $$$$ ZINC02449780 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -0.0092 4.0233 -0.4462 C 0 0 0 0 0 0 1.3599 3.3972 -0.2394 C 0 0 0 0 0 0 2.4998 4.2292 -0.2438 C 0 0 0 0 0 0 3.7824 3.6822 -0.0583 C 0 0 0 0 0 0 3.9315 2.2980 0.1378 C 0 0 0 0 0 0 2.8003 1.4610 0.1449 C 0 0 0 0 0 0 1.5054 1.9991 -0.0542 C 0 0 0 0 0 0 0.3289 1.1994 -0.0272 N 0 0 0 0 0 0 0.1902 -0.1176 -0.2618 C 0 0 0 0 0 0 1.1084 -0.8627 -0.6006 O 0 0 0 0 0 0 -1.2324 -0.6664 -0.1198 C 0 0 0 0 0 0 -1.2686 -2.1306 -0.0368 N 0 0 0 0 0 0 -0.8870 -2.8649 1.0941 C 0 0 0 0 0 0 -0.9939 -4.1951 0.9843 C 0 0 0 0 0 0 -1.6760 -4.6469 -0.5700 S 0 0 0 0 0 0 -1.7764 -2.9193 -1.0632 C 0 0 0 0 0 0 -2.2428 -2.5542 -2.1419 O 0 0 0 0 0 0 -0.6721 -5.1752 2.1128 C 0 0 2 0 0 0 0.4172 -5.2259 2.1450 H 0 0 0 0 0 0 -1.0899 -6.6401 1.9583 C 0 0 0 0 0 0 -0.7151 -7.3892 0.8197 C 0 0 0 0 0 0 -1.1213 -8.7295 0.6776 C 0 0 0 0 0 0 -1.8902 -9.3409 1.6844 C 0 0 0 0 0 0 -2.2249 -8.6191 2.8451 C 0 0 0 0 0 0 -1.8048 -7.2840 3.0008 C 0 0 0 0 0 0 -2.0932 -6.6502 4.1857 O 0 0 0 0 0 0 -1.1861 -5.6200 4.5514 C 0 0 0 0 0 0 -1.1461 -4.5589 3.4470 C 0 0 1 0 0 0 -2.1784 -4.2256 3.3240 H 0 0 0 0 0 0 -0.2864 -3.3368 3.8227 C 0 0 0 0 0 0 -0.4076 -2.0090 2.5804 S 0 0 0 0 0 0 -0.6283 3.8909 0.4412 H 0 0 0 0 0 0 0.0691 5.0932 -0.6416 H 0 0 0 0 0 0 -0.5126 3.5678 -1.2996 H 0 0 0 0 0 0 2.3987 5.2947 -0.3911 H 0 0 0 0 0 0 4.6516 4.3241 -0.0644 H 0 0 0 0 0 0 4.9141 1.8743 0.2855 H 0 0 0 0 0 0 2.9502 0.4049 0.3130 H 0 0 0 0 0 0 -0.5234 1.7062 0.1427 H 0 0 0 0 0 0 -1.7095 -0.2443 0.7642 H 0 0 0 0 0 0 -1.8140 -0.3170 -0.9740 H 0 0 0 0 0 0 -0.1211 -6.9358 0.0398 H 0 0 0 0 0 0 -0.8450 -9.2869 -0.2059 H 0 0 0 0 0 0 -2.2075 -10.3677 1.5763 H 0 0 0 0 0 0 -2.7879 -9.0971 3.6331 H 0 0 0 0 0 0 -0.1953 -6.0403 4.7326 H 0 0 0 0 0 0 -1.5247 -5.1819 5.4906 H 0 0 0 0 0 0 0.7603 -3.6268 3.9227 H 0 0 0 0 0 0 -0.5932 -2.9317 4.7873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02449780 > 18_S_14_20_28_19 > 28_S_30_27_18_29 > 2.22202 > 8.16084e-05 > 1 > 18_S_14_20_28_19 > 28_S_30_27_18_29 > 18_S_14_20_28_19 > 28_S_30_27_18_29 > ZINC02449780-1284 $$$$ ZINC02449781 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -4.5325 -3.6194 -1.9658 C 0 0 0 0 0 0 -4.3427 -2.6594 -3.1282 C 0 0 0 0 0 0 -5.2035 -2.7562 -4.2423 C 0 0 0 0 0 0 -5.0542 -1.8849 -5.3366 C 0 0 0 0 0 0 -4.0443 -0.9070 -5.3199 C 0 0 0 0 0 0 -3.1821 -0.8024 -4.2127 C 0 0 0 0 0 0 -3.3147 -1.6832 -3.1115 C 0 0 0 0 0 0 -2.4870 -1.5995 -1.9572 N 0 0 0 0 0 0 -1.2532 -1.0793 -1.8312 C 0 0 0 0 0 0 -0.5981 -0.6123 -2.7618 O 0 0 0 0 0 0 -0.6553 -1.1308 -0.4221 C 0 0 0 0 0 0 0.4880 -0.2265 -0.2602 N 0 0 0 0 0 0 0.3783 1.1604 -0.0898 C 0 0 0 0 0 0 1.5333 1.8069 0.1045 C 0 0 0 0 0 0 2.9012 0.7126 0.0339 S 0 0 0 0 0 0 1.7950 -0.6934 -0.1676 C 0 0 0 0 0 0 2.1905 -1.8580 -0.2040 O 0 0 0 0 0 0 1.7296 3.3161 0.1951 C 0 0 2 0 0 0 2.6458 3.5297 -0.3572 H 0 0 0 0 0 0 1.9701 3.8844 1.5960 C 0 0 0 0 0 0 2.6631 3.1445 2.5824 C 0 0 0 0 0 0 2.8792 3.6836 3.8645 C 0 0 0 0 0 0 2.4058 4.9704 4.1751 C 0 0 0 0 0 0 1.7209 5.7175 3.1998 C 0 0 0 0 0 0 1.5075 5.1906 1.9114 C 0 0 0 0 0 0 0.8103 5.9724 1.0169 O 0 0 0 0 0 0 0.8420 5.5811 -0.3504 C 0 0 0 0 0 0 0.5842 4.0762 -0.5063 C 0 0 2 0 0 0 0.6087 3.8325 -1.5696 H 0 0 0 0 0 0 -0.8148 3.6941 0.0304 C 0 0 0 0 0 0 -1.2088 1.9404 -0.2193 S 0 0 0 0 0 0 -4.8103 -3.0760 -1.0625 H 0 0 0 0 0 0 -5.3198 -4.3444 -2.1742 H 0 0 0 0 0 0 -3.6137 -4.1752 -1.7754 H 0 0 0 0 0 0 -5.9853 -3.5015 -4.2664 H 0 0 0 0 0 0 -5.7155 -1.9649 -6.1874 H 0 0 0 0 0 0 -3.9293 -0.2324 -6.1558 H 0 0 0 0 0 0 -2.4275 -0.0302 -4.2268 H 0 0 0 0 0 0 -2.8646 -2.0358 -1.1331 H 0 0 0 0 0 0 -0.3612 -2.1609 -0.2163 H 0 0 0 0 0 0 -1.4167 -0.8781 0.3155 H 0 0 0 0 0 0 3.0414 2.1566 2.3752 H 0 0 0 0 0 0 3.4091 3.1083 4.6100 H 0 0 0 0 0 0 2.5679 5.3857 5.1591 H 0 0 0 0 0 0 1.3559 6.7056 3.4384 H 0 0 0 0 0 0 1.8084 5.8529 -0.7777 H 0 0 0 0 0 0 0.0899 6.1541 -0.8932 H 0 0 0 0 0 0 -0.8837 3.9050 1.0980 H 0 0 0 0 0 0 -1.5876 4.2918 -0.4533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02449781 > 18_S_14_20_28_19 > 28_R_30_27_18_29 > 1.66603 > 8.07876e-05 > 1 > 18_S_14_20_28_19 > 28_R_30_27_18_29 > 18_S_14_20_28_19 > 28_R_30_27_18_29 > ZINC02449781-1285 $$$$ ZINC02449782 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -0.3034 -4.4742 1.8931 C 0 0 0 0 0 0 0.0008 -3.7095 3.1704 C 0 0 0 0 0 0 0.1786 -4.4283 4.3718 C 0 0 0 0 0 0 0.4592 -3.7517 5.5727 C 0 0 0 0 0 0 0.5687 -2.3500 5.5773 C 0 0 0 0 0 0 0.3940 -1.6252 4.3839 C 0 0 0 0 0 0 0.0977 -2.2951 3.1717 C 0 0 0 0 0 0 -0.0588 -1.6098 1.9347 N 0 0 0 0 0 0 -0.4000 -0.3283 1.7107 C 0 0 0 0 0 0 -0.7029 0.4738 2.5921 O 0 0 0 0 0 0 -0.4451 0.1003 0.2418 C 0 0 0 0 0 0 -0.2571 1.5457 0.0787 N 0 0 0 0 0 0 0.9710 2.2015 0.2387 C 0 0 0 0 0 0 0.9409 3.5277 0.0635 C 0 0 0 0 0 0 -0.6487 4.0696 -0.4403 S 0 0 0 0 0 0 -1.2824 2.3874 -0.3399 C 0 0 0 0 0 0 -2.4405 2.0894 -0.6298 O 0 0 0 0 0 0 2.1343 4.4771 0.0618 C 0 0 1 0 0 0 1.9486 5.1895 -0.7432 H 0 0 0 0 0 0 2.3076 5.3360 1.3167 C 0 0 0 0 0 0 1.1906 5.7887 2.0571 C 0 0 0 0 0 0 1.3652 6.5792 3.2083 C 0 0 0 0 0 0 2.6596 6.9277 3.6324 C 0 0 0 0 0 0 3.7772 6.4868 2.9010 C 0 0 0 0 0 0 3.6127 5.7022 1.7431 C 0 0 0 0 0 0 4.7543 5.2874 1.0936 O 0 0 0 0 0 0 4.5983 4.7531 -0.2148 C 0 0 0 0 0 0 3.4477 3.7387 -0.2721 C 0 0 1 0 0 0 3.3798 3.3580 -1.2920 H 0 0 0 0 0 0 3.7166 2.5355 0.6607 C 0 0 0 0 0 0 2.4415 1.2524 0.5231 S 0 0 0 0 0 0 0.5015 -4.3452 1.1694 H 0 0 0 0 0 0 -0.4108 -5.5420 2.0858 H 0 0 0 0 0 0 -1.2362 -4.1230 1.4507 H 0 0 0 0 0 0 0.0999 -5.5058 4.3814 H 0 0 0 0 0 0 0.5930 -4.3073 6.4897 H 0 0 0 0 0 0 0.7895 -1.8264 6.4960 H 0 0 0 0 0 0 0.5002 -0.5511 4.4209 H 0 0 0 0 0 0 0.0637 -2.1811 1.1159 H 0 0 0 0 0 0 -1.4077 -0.2104 -0.1666 H 0 0 0 0 0 0 0.3136 -0.4295 -0.3335 H 0 0 0 0 0 0 0.1852 5.5374 1.7592 H 0 0 0 0 0 0 0.5040 6.9153 3.7678 H 0 0 0 0 0 0 2.7963 7.5305 4.5182 H 0 0 0 0 0 0 4.7717 6.7511 3.2289 H 0 0 0 0 0 0 4.4257 5.5711 -0.9158 H 0 0 0 0 0 0 5.5359 4.2822 -0.5114 H 0 0 0 0 0 0 4.6845 2.0851 0.4400 H 0 0 0 0 0 0 3.7565 2.8611 1.7009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02449782 > 18_R_14_20_28_19 > 28_S_30_27_18_29 > 1.87578 > 6.06783e-05 > 1 > 18_R_14_20_28_19 > 28_S_30_27_18_29 > 18_R_14_20_28_19 > 28_S_30_27_18_29 > ZINC02449782-1286 $$$$ ZINC02449783 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 3.2849 11.2443 6.9210 C 0 0 0 0 0 0 2.1224 10.4130 7.4373 C 0 0 0 0 0 0 1.5634 10.7260 8.6947 C 0 0 0 0 0 0 0.4888 9.9749 9.2042 C 0 0 0 0 0 0 -0.0367 8.9076 8.4549 C 0 0 0 0 0 0 0.5136 8.5891 7.1995 C 0 0 0 0 0 0 1.6044 9.3302 6.6828 C 0 0 0 0 0 0 2.1766 9.0660 5.4072 N 0 0 0 0 0 0 2.1679 7.9280 4.6905 C 0 0 0 0 0 0 1.6731 6.8698 5.0752 O 0 0 0 0 0 0 2.8635 8.0016 3.3279 C 0 0 0 0 0 0 2.5597 6.8504 2.4711 N 0 0 0 0 0 0 1.3558 6.6831 1.7738 C 0 0 0 0 0 0 1.2812 5.5932 1.0004 C 0 0 0 0 0 0 2.7564 4.6455 1.0974 S 0 0 0 0 0 0 3.4987 5.8619 2.1972 C 0 0 0 0 0 0 4.6598 5.7858 2.5980 O 0 0 0 0 0 0 0.0370 5.1974 0.2064 C 0 0 1 0 0 0 0.0155 5.8690 -0.6528 H 0 0 0 0 0 0 -0.0183 3.8054 -0.4282 C 0 0 0 0 0 0 1.0097 3.3543 -1.2870 C 0 0 0 0 0 0 0.9602 2.0646 -1.8491 C 0 0 0 0 0 0 -0.1299 1.2195 -1.5728 C 0 0 0 0 0 0 -1.1823 1.6780 -0.7590 C 0 0 0 0 0 0 -1.1470 2.9742 -0.2098 C 0 0 0 0 0 0 -2.2345 3.3978 0.5157 O 0 0 0 0 0 0 -2.4458 4.8024 0.5176 C 0 0 0 0 0 0 -1.2043 5.5099 1.0706 C 0 0 2 0 0 0 -1.0451 5.0882 2.0653 H 0 0 0 0 0 0 -1.4031 7.0314 1.2189 C 0 0 0 0 0 0 0.0276 7.8460 2.0040 S 0 0 0 0 0 0 3.0019 11.7743 6.0114 H 0 0 0 0 0 0 3.5992 11.9865 7.6554 H 0 0 0 0 0 0 4.1440 10.6078 6.7065 H 0 0 0 0 0 0 1.9565 11.5450 9.2795 H 0 0 0 0 0 0 0.0662 10.2182 10.1685 H 0 0 0 0 0 0 -0.8649 8.3309 8.8402 H 0 0 0 0 0 0 0.0759 7.7724 6.6450 H 0 0 0 0 0 0 2.7046 9.8270 5.0145 H 0 0 0 0 0 0 3.9381 8.0773 3.4998 H 0 0 0 0 0 0 2.5724 8.9165 2.8125 H 0 0 0 0 0 0 1.8521 3.9917 -1.5112 H 0 0 0 0 0 0 1.7611 1.7225 -2.4886 H 0 0 0 0 0 0 -0.1684 0.2271 -1.9975 H 0 0 0 0 0 0 -2.0342 1.0415 -0.5703 H 0 0 0 0 0 0 -3.3160 5.0175 1.1383 H 0 0 0 0 0 0 -2.6796 5.1456 -0.4917 H 0 0 0 0 0 0 -1.5695 7.4868 0.2420 H 0 0 0 0 0 0 -2.2883 7.2446 1.8188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02449783 > 18_R_14_20_28_19 > 28_R_30_27_18_29 > 2.69126 > 0.000120493 > 1 > 18_R_14_20_28_19 > 28_R_30_27_18_29 > 18_R_14_20_28_19 > 28_R_30_27_18_29 > ZINC02449783-1287 $$$$ ZINC02451017 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.1835 -0.4250 -3.8391 C 0 0 0 0 0 0 1.2063 0.4916 -4.9052 C 0 0 0 0 0 0 0.5836 1.7449 -4.7623 C 0 0 0 0 0 0 -0.0570 2.0918 -3.5567 C 0 0 0 0 0 0 -0.0710 1.1788 -2.4697 C 0 0 0 0 0 0 0.5458 -0.0845 -2.6311 C 0 0 0 0 0 0 -0.7627 1.5235 -1.1484 C 0 0 1 0 0 0 -0.8506 2.6075 -1.0803 H 0 0 0 0 0 0 -2.1949 0.9594 -1.1022 C 0 0 0 0 0 0 -2.8629 1.2053 0.2389 C 0 0 0 0 0 0 -2.1171 1.4573 1.4034 C 0 0 0 0 0 0 -2.8630 1.6827 2.5709 C 0 0 0 0 0 0 -4.2095 1.6441 2.5704 N 0 0 0 0 0 0 -4.7981 1.3887 1.4140 C 0 0 0 0 0 0 -4.2084 1.1659 0.2527 N 0 0 0 0 0 0 -6.1604 1.3421 1.3880 N 0 0 0 0 0 0 -7.0573 1.6683 2.4786 C 0 0 0 0 0 0 -8.4769 1.4449 2.0831 C 0 0 0 0 0 0 -9.1599 0.3587 1.6101 C 0 0 0 0 0 0 -10.5001 0.7876 1.4002 C 0 0 0 0 0 0 -10.5327 2.1060 1.7569 C 0 0 0 0 0 0 -9.3052 2.5219 2.1725 O 0 0 0 0 0 0 -0.6368 1.4986 1.4043 C 0 0 0 0 0 0 0.0391 1.7857 2.3883 O 0 0 0 0 0 0 0.0586 1.1180 0.0956 C 0 0 0 0 0 0 -0.8283 3.6357 -3.4599 Cl 0 0 0 0 0 0 1.6542 -1.3919 -3.9488 H 0 0 0 0 0 0 1.6945 0.2325 -5.8337 H 0 0 0 0 0 0 0.5918 2.4461 -5.5841 H 0 0 0 0 0 0 0.5348 -0.8120 -1.8335 H 0 0 0 0 0 0 -2.7978 1.4037 -1.8958 H 0 0 0 0 0 0 -2.1859 -0.1165 -1.2793 H 0 0 0 0 0 0 -2.3871 1.8911 3.5182 H 0 0 0 0 0 0 -6.5639 1.2019 0.4776 H 0 0 0 0 0 0 -6.8081 1.0539 3.3445 H 0 0 0 0 0 0 -6.8998 2.7073 2.7706 H 0 0 0 0 0 0 -8.7413 -0.6225 1.4393 H 0 0 0 0 0 0 -11.3342 0.2068 1.0341 H 0 0 0 0 0 0 -11.3057 2.8610 1.7753 H 0 0 0 0 0 0 0.2332 0.0435 0.1218 H 0 0 0 0 0 0 1.0374 1.5983 0.0701 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC02451017 > 7_S_5_25_9_8 > -118.52 > 8.76687e-05 > 1 > 7_S_5_25_9_8 > 7_S_5_25_9_8 > ZINC02451017-1288 $$$$ ZINC02451018 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.2562 2.9590 -0.1902 C 0 0 0 0 0 0 -1.1787 1.6135 0.2109 C 0 0 0 0 0 0 0.0701 1.0513 0.5326 C 0 0 0 0 0 0 1.2449 1.8241 0.4496 C 0 0 0 0 0 0 1.1778 3.1786 0.0300 C 0 0 0 0 0 0 -0.0859 3.7368 -0.2762 C 0 0 0 0 0 0 2.4356 4.0458 -0.0657 C 0 0 2 0 0 0 3.2992 3.3873 -0.1546 H 0 0 0 0 0 0 2.6417 4.8766 1.2145 C 0 0 0 0 0 0 3.8289 5.8163 1.1010 C 0 0 0 0 0 0 4.3398 6.2180 -0.1454 C 0 0 0 0 0 0 5.4495 7.0766 -0.1038 C 0 0 0 0 0 0 5.9775 7.4967 1.0620 N 0 0 0 0 0 0 5.4033 7.0570 2.1692 C 0 0 0 0 0 0 4.3639 6.2460 2.2590 N 0 0 0 0 0 0 5.9196 7.4681 3.3622 N 0 0 0 0 0 0 6.9843 8.4311 3.5590 C 0 0 0 0 0 0 7.3104 8.5728 5.0065 C 0 0 0 0 0 0 7.7030 7.6867 5.9712 C 0 0 0 0 0 0 7.8397 8.4362 7.1727 C 0 0 0 0 0 0 7.5150 9.7236 6.8513 C 0 0 0 0 0 0 7.1865 9.8220 5.5341 O 0 0 0 0 0 0 3.7588 5.7570 -1.4271 C 0 0 0 0 0 0 4.2262 6.0320 -2.5285 O 0 0 0 0 0 0 2.4792 4.9228 -1.3368 C 0 0 0 0 0 0 2.7417 1.0795 0.8889 Cl 0 0 0 0 0 0 -2.2153 3.3960 -0.4303 H 0 0 0 0 0 0 -2.0754 1.0144 0.2784 H 0 0 0 0 0 0 0.1298 0.0206 0.8505 H 0 0 0 0 0 0 -0.1771 4.7697 -0.5766 H 0 0 0 0 0 0 1.7571 5.4788 1.4237 H 0 0 0 0 0 0 2.7818 4.2155 2.0712 H 0 0 0 0 0 0 5.9216 7.4393 -1.0054 H 0 0 0 0 0 0 5.4247 7.1444 4.1755 H 0 0 0 0 0 0 7.8669 8.1087 3.0055 H 0 0 0 0 0 0 6.6792 9.3904 3.1392 H 0 0 0 0 0 0 7.8714 6.6297 5.8241 H 0 0 0 0 0 0 8.1369 8.0795 8.1483 H 0 0 0 0 0 0 7.4659 10.6482 7.4088 H 0 0 0 0 0 0 2.4101 4.2956 -2.2263 H 0 0 0 0 0 0 1.6386 5.6141 -1.3700 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC02451018 > 7_R_5_25_9_8 > -118.544 > 8.21734e-05 > 1 > 7_R_5_25_9_8 > 7_R_5_25_9_8 > ZINC02451018-1289 $$$$ ZINC02452275 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.4003 3.6807 4.0489 C 0 0 0 0 0 0 -2.2301 3.4539 2.7379 C 0 0 0 0 0 0 -0.8841 3.2645 2.0725 C 0 0 0 0 0 0 -0.7957 1.9394 1.4804 N 0 0 0 0 0 0 0.2251 1.5367 0.7150 C 0 0 0 0 0 0 1.1930 2.2486 0.4485 O 0 0 0 0 0 0 0.1771 0.1176 0.2410 C 0 0 0 0 0 0 -0.9806 -0.6642 -0.0107 C 0 0 0 0 0 0 -0.6579 -1.8635 -0.4779 N 0 0 0 0 0 0 0.6999 -1.8830 -0.5807 N 0 0 0 0 0 0 1.2268 -0.6852 -0.1040 C 0 0 0 0 0 0 2.5328 -0.3196 -0.0355 N 0 0 0 0 0 0 3.5654 -1.0565 0.3966 C 0 0 0 0 0 0 3.4604 -2.1883 0.8636 O 0 0 0 0 0 0 4.8930 -0.3565 0.3852 C 0 0 0 0 0 0 5.8609 -0.6713 1.3654 C 0 0 0 0 0 0 7.1188 -0.0364 1.3577 C 0 0 0 0 0 0 7.4212 0.9116 0.3615 C 0 0 0 0 0 0 6.4695 1.2186 -0.6282 C 0 0 0 0 0 0 5.2124 0.5863 -0.6206 C 0 0 0 0 0 0 6.7633 2.1210 -1.5926 F 0 0 0 0 0 0 1.3286 -3.0134 -1.1578 C 0 0 0 0 0 0 2.2914 -2.8544 -2.1788 C 0 0 0 0 0 0 2.9064 -3.9834 -2.7550 C 0 0 0 0 0 0 2.5548 -5.2762 -2.3200 C 0 0 0 0 0 0 1.5846 -5.4403 -1.3121 C 0 0 0 0 0 0 0.9699 -4.3114 -0.7353 C 0 0 0 0 0 0 -3.3876 3.8130 4.4677 H 0 0 0 0 0 0 -1.5588 3.7383 4.7247 H 0 0 0 0 0 0 -3.0975 3.4069 2.0938 H 0 0 0 0 0 0 -0.0767 3.3965 2.7955 H 0 0 0 0 0 0 -0.7562 4.0288 1.3034 H 0 0 0 0 0 0 -1.5188 1.2771 1.7112 H 0 0 0 0 0 0 -2.0225 -0.4084 0.1153 H 0 0 0 0 0 0 2.7156 0.6663 -0.1587 H 0 0 0 0 0 0 5.6357 -1.4058 2.1274 H 0 0 0 0 0 0 7.8521 -0.2802 2.1129 H 0 0 0 0 0 0 8.3842 1.4002 0.3483 H 0 0 0 0 0 0 4.5081 0.8300 -1.4021 H 0 0 0 0 0 0 2.5584 -1.8668 -2.5226 H 0 0 0 0 0 0 3.6469 -3.8580 -3.5314 H 0 0 0 0 0 0 3.0271 -6.1423 -2.7607 H 0 0 0 0 0 0 1.3110 -6.4308 -0.9793 H 0 0 0 0 0 0 0.2248 -4.4355 0.0369 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02452275 > 0.734339 > 8.14225e-05 > 1 > ZINC02452275-1290 $$$$ ZINC02458015 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 9.2610 2.8172 -0.1632 C 0 0 0 0 0 0 8.5882 2.6429 1.0617 C 0 0 0 0 0 0 7.3292 2.0118 1.0908 C 0 0 0 0 0 0 6.7399 1.5508 -0.1055 C 0 0 0 0 0 0 7.4149 1.7308 -1.3314 C 0 0 0 0 0 0 8.6738 2.3620 -1.3596 C 0 0 0 0 0 0 5.3819 0.8766 -0.0753 C 0 0 0 0 0 0 4.0793 2.1249 -0.2655 S 0 0 0 0 0 0 2.6050 1.0749 -0.1964 C 0 0 0 0 0 0 1.4526 1.8447 -0.3224 N 0 0 0 0 0 0 1.5348 2.8432 -0.4212 H 0 0 0 0 0 0 0.2048 1.3399 -0.3087 C 0 0 0 0 0 0 -0.7610 2.0956 -0.3987 O 0 0 0 0 0 0 0.1277 -0.1228 -0.1718 C 0 0 0 0 0 0 1.2800 -0.8339 -0.0258 C 0 0 0 0 0 0 2.5285 -0.2087 -0.0504 N 0 0 0 0 0 0 1.2910 -2.2178 0.1719 N 0 0 0 0 0 0 0.2185 -2.8664 0.3969 C 0 0 0 0 0 0 0.2336 -4.3394 0.7617 C 0 0 0 0 0 0 -0.3395 -4.5361 2.1820 C 0 0 0 0 0 0 -1.7164 -3.8632 2.3874 C 0 0 0 0 0 0 -1.7250 -2.4294 1.8456 C 0 0 0 0 0 0 -2.1738 -1.5033 2.5189 O 0 0 0 0 0 0 -1.1829 -2.2538 0.4153 C 0 0 1 0 0 0 -1.8245 -2.8826 -0.2021 H 0 0 0 0 0 0 -1.2384 -0.8049 -0.1578 C 0 0 2 0 0 0 -1.8697 -0.1840 0.4791 H 0 0 0 0 0 0 -1.8969 -0.8195 -1.5348 C 0 0 0 0 0 0 -1.2126 -1.3537 -2.6495 C 0 0 0 0 0 0 -1.8275 -1.3757 -3.9160 C 0 0 0 0 0 0 -3.1295 -0.8645 -4.0760 C 0 0 0 0 0 0 -3.8158 -0.3305 -2.9686 C 0 0 0 0 0 0 -3.2019 -0.3088 -1.7014 C 0 0 0 0 0 0 10.2262 3.3022 -0.1853 H 0 0 0 0 0 0 9.0373 2.9950 1.9791 H 0 0 0 0 0 0 6.8169 1.8855 2.0339 H 0 0 0 0 0 0 6.9686 1.3880 -2.2539 H 0 0 0 0 0 0 9.1887 2.4986 -2.2996 H 0 0 0 0 0 0 5.2448 0.3425 0.8659 H 0 0 0 0 0 0 5.3061 0.1408 -0.8769 H 0 0 0 0 0 0 -0.3543 -4.8929 0.0286 H 0 0 0 0 0 0 1.2527 -4.7257 0.7053 H 0 0 0 0 0 0 0.3642 -4.1252 2.9085 H 0 0 0 0 0 0 -0.4130 -5.6007 2.4052 H 0 0 0 0 0 0 -1.9846 -3.8535 3.4443 H 0 0 0 0 0 0 -2.4920 -4.4250 1.8668 H 0 0 0 0 0 0 -0.2117 -1.7467 -2.5386 H 0 0 0 0 0 0 -1.2986 -1.7821 -4.7659 H 0 0 0 0 0 0 -3.6004 -0.8776 -5.0483 H 0 0 0 0 0 0 -4.8126 0.0677 -3.0909 H 0 0 0 0 0 0 -3.7357 0.1104 -0.8600 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 26 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC02458015 > 24_S_22_18_26_25 > 26_R_14_28_24_27 > 5.3171 > 5.66838e-05 > 1 > 24_S_22_18_26_25 > 26_R_14_28_24_27 > 24_S_22_18_26_25 > 26_R_14_28_24_27 > ZINC02458015-1291 $$$$ ZINC02458015 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 9.2668 2.5969 0.1376 C 0 0 0 0 0 0 8.4220 2.8556 1.2345 C 0 0 0 0 0 0 7.1262 2.3043 1.2715 C 0 0 0 0 0 0 6.6721 1.4900 0.2129 C 0 0 0 0 0 0 7.5185 1.2381 -0.8873 C 0 0 0 0 0 0 8.8143 1.7895 -0.9239 C 0 0 0 0 0 0 5.2754 0.8985 0.2516 C 0 0 0 0 0 0 4.0995 2.0550 -0.5063 S 0 0 0 0 0 0 2.5562 1.1837 -0.3225 C 0 0 0 0 0 0 1.4828 1.8382 -0.7327 N 0 0 0 0 0 0 -1.4863 1.2717 -1.2829 H 0 0 0 0 0 0 0.3108 1.2085 -0.6157 C 0 0 0 0 0 0 -0.8013 1.8743 -1.0320 O 0 0 0 0 0 0 0.2228 -0.0965 -0.0889 C 0 0 0 0 0 0 1.4332 -0.6818 0.3250 C 0 0 0 0 0 0 2.5978 -0.0366 0.1955 N 0 0 0 0 0 0 1.5099 -1.9537 0.8962 N 0 0 0 0 0 0 0.4785 -2.6810 1.0480 C 0 0 0 0 0 0 0.6203 -4.0778 1.6409 C 0 0 0 0 0 0 -0.3766 -4.3225 2.7864 C 0 0 0 0 0 0 -1.8298 -4.0616 2.3602 C 0 0 0 0 0 0 -1.9683 -2.6753 1.7331 C 0 0 0 0 0 0 -2.8898 -1.9340 2.0711 O 0 0 0 0 0 0 -0.9498 -2.2953 0.6339 C 0 0 1 0 0 0 -1.1773 -2.9570 -0.2021 H 0 0 0 0 0 0 -1.1003 -0.8352 0.1086 C 0 0 2 0 0 0 -1.6100 -0.2264 0.8576 H 0 0 0 0 0 0 -1.9529 -0.8210 -1.1550 C 0 0 0 0 0 0 -1.3894 -1.1595 -2.4049 C 0 0 0 0 0 0 -2.1796 -1.1251 -3.5697 C 0 0 0 0 0 0 -3.5366 -0.7581 -3.4898 C 0 0 0 0 0 0 -4.1040 -0.4278 -2.2443 C 0 0 0 0 0 0 -3.3143 -0.4599 -1.0791 C 0 0 0 0 0 0 10.2594 3.0223 0.1080 H 0 0 0 0 0 0 8.7658 3.4805 2.0459 H 0 0 0 0 0 0 6.4788 2.5125 2.1111 H 0 0 0 0 0 0 7.1730 0.6261 -1.7079 H 0 0 0 0 0 0 9.4592 1.5963 -1.7688 H 0 0 0 0 0 0 4.9800 0.6980 1.2820 H 0 0 0 0 0 0 5.2534 -0.0515 -0.2834 H 0 0 0 0 0 0 0.4704 -4.8103 0.8468 H 0 0 0 0 0 0 1.6400 -4.2222 2.0031 H 0 0 0 0 0 0 -0.1256 -3.6807 3.6333 H 0 0 0 0 0 0 -0.2789 -5.3473 3.1459 H 0 0 0 0 0 0 -2.4993 -4.1382 3.2176 H 0 0 0 0 0 0 -2.1553 -4.8050 1.6324 H 0 0 0 0 0 0 -0.3470 -1.4375 -2.4774 H 0 0 0 0 0 0 -1.7444 -1.3779 -4.5263 H 0 0 0 0 0 0 -4.1429 -0.7313 -4.3841 H 0 0 0 0 0 0 -5.1469 -0.1505 -2.1825 H 0 0 0 0 0 0 -3.7618 -0.2105 -0.1259 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 26 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC02458015 > 24_S_22_18_26_25 > 26_R_14_28_24_27 > -97.9203 > 0.000115932 > 1 > 24_S_22_18_26_25 > 26_R_14_28_24_27 > 24_S_22_18_26_25 > 26_R_14_28_24_27 > ZINC02458015-1292 $$$$ ZINC02458015 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 9.3655 2.4771 0.1237 C 0 0 0 0 0 0 8.5691 2.5936 1.2792 C 0 0 0 0 0 0 7.2522 2.0938 1.2812 C 0 0 0 0 0 0 6.7282 1.4730 0.1274 C 0 0 0 0 0 0 7.5270 1.3635 -1.0307 C 0 0 0 0 0 0 8.8438 1.8636 -1.0315 C 0 0 0 0 0 0 5.3103 0.9364 0.1284 C 0 0 0 0 0 0 4.1651 2.2362 -0.4178 S 0 0 0 0 0 0 2.5113 1.4573 -0.3795 C 0 0 0 0 0 0 1.4197 2.0764 -0.7168 N 0 0 0 0 0 0 3.3510 -0.3675 0.3361 H 0 0 0 0 0 0 0.1773 1.4229 -0.6639 C 0 0 0 0 0 0 -0.8598 2.0292 -0.9276 O 0 0 0 0 0 0 0.1699 -0.0023 -0.2701 C 0 0 0 0 0 0 1.3466 -0.5586 0.0870 C 0 0 0 0 0 0 2.5308 0.1359 0.0474 N 0 0 0 0 0 0 1.5081 -1.8654 0.5384 N 0 0 0 0 0 0 0.5092 -2.6503 0.6387 C 0 0 0 0 0 0 0.6989 -4.0817 1.1200 C 0 0 0 0 0 0 -0.2756 -4.4362 2.2571 C 0 0 0 0 0 0 -1.7423 -4.1699 1.8777 C 0 0 0 0 0 0 -1.9167 -2.7429 1.3593 C 0 0 0 0 0 0 -2.8299 -2.0381 1.7860 O 0 0 0 0 0 0 -0.9353 -2.2777 0.2625 C 0 0 1 0 0 0 -1.1662 -2.9050 -0.5985 H 0 0 0 0 0 0 -1.1370 -0.7950 -0.1925 C 0 0 2 0 0 0 -1.7110 -0.2486 0.5571 H 0 0 0 0 0 0 -1.9522 -0.7720 -1.4839 C 0 0 0 0 0 0 -1.3308 -0.9906 -2.7339 C 0 0 0 0 0 0 -2.0954 -0.9840 -3.9164 C 0 0 0 0 0 0 -3.4850 -0.7658 -3.8561 C 0 0 0 0 0 0 -4.1101 -0.5552 -2.6121 C 0 0 0 0 0 0 -3.3461 -0.5602 -1.4293 C 0 0 0 0 0 0 10.3745 2.8636 0.1216 H 0 0 0 0 0 0 8.9671 3.0708 2.1631 H 0 0 0 0 0 0 6.6450 2.1954 2.1693 H 0 0 0 0 0 0 7.1316 0.9022 -1.9243 H 0 0 0 0 0 0 9.4526 1.7809 -1.9203 H 0 0 0 0 0 0 5.0446 0.6053 1.1328 H 0 0 0 0 0 0 5.2431 0.0775 -0.5402 H 0 0 0 0 0 0 0.5534 -4.7550 0.2743 H 0 0 0 0 0 0 1.7275 -4.2244 1.4554 H 0 0 0 0 0 0 -0.0224 -3.8573 3.1475 H 0 0 0 0 0 0 -0.1532 -5.4838 2.5333 H 0 0 0 0 0 0 -2.3944 -4.3231 2.7382 H 0 0 0 0 0 0 -2.0688 -4.8613 1.1008 H 0 0 0 0 0 0 -0.2648 -1.1571 -2.7928 H 0 0 0 0 0 0 -1.6149 -1.1423 -4.8710 H 0 0 0 0 0 0 -4.0712 -0.7569 -4.7635 H 0 0 0 0 0 0 -5.1761 -0.3865 -2.5640 H 0 0 0 0 0 0 -3.8352 -0.3998 -0.4782 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 26 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC02458015 > 24_S_22_18_26_25 > 26_R_14_28_24_27 > 27.207 > 6.81369e-05 > 1 > 24_S_22_18_26_25 > 26_R_14_28_24_27 > 24_S_22_18_26_25 > 26_R_14_28_24_27 > ZINC02458015-1293 $$$$ ZINC02461832 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.8910 1.1673 -0.0767 C 0 0 0 0 0 0 2.3961 1.0514 -0.1878 C 0 0 0 0 0 0 1.7309 -0.1424 -0.3568 C 0 0 0 0 0 0 0.0027 0.0874 -0.4472 S 0 0 0 0 0 0 0.1765 1.8056 -0.2560 C 0 0 0 0 0 0 1.4850 2.1594 -0.1319 C 0 0 0 0 0 0 1.7658 3.6094 0.0385 C 0 0 0 0 0 0 2.9273 4.0144 0.1575 O 0 0 0 0 0 0 0.6639 4.4251 0.0502 N 0 0 0 0 0 0 0.8903 5.8131 0.1982 C 0 0 0 0 0 0 -0.1047 6.7046 0.2209 C 0 0 0 0 0 0 -1.4575 6.2352 0.0957 C 0 0 0 0 0 0 -1.7636 4.9217 -0.0422 C 0 0 0 0 0 0 -0.6831 3.9050 -0.0868 C 0 0 0 0 0 0 -0.9182 2.6252 -0.2413 N 0 0 0 0 0 0 -3.2118 4.6267 -0.1593 C 0 0 0 0 0 0 -4.0795 5.4821 -0.3438 O 0 0 0 0 0 0 -3.5762 3.3443 -0.0322 N 0 0 0 0 0 0 -4.9347 2.8379 -0.1345 C 0 0 0 0 0 0 -4.9803 1.3197 -0.0667 C 0 0 0 0 0 0 -3.9848 0.5353 -0.6934 C 0 0 0 0 0 0 -4.0350 -0.8699 -0.6163 C 0 0 0 0 0 0 -5.0834 -1.5004 0.0803 C 0 0 0 0 0 0 -6.0832 -0.7248 0.6976 C 0 0 0 0 0 0 -6.0325 0.6810 0.6229 C 0 0 0 0 0 0 2.3097 -1.5153 -0.4620 C 0 0 0 0 0 0 4.2949 1.7980 -0.8691 H 0 0 0 0 0 0 4.1796 1.6145 0.8748 H 0 0 0 0 0 0 4.3920 0.2025 -0.1451 H 0 0 0 0 0 0 1.9218 6.1279 0.2906 H 0 0 0 0 0 0 0.1031 7.7604 0.3336 H 0 0 0 0 0 0 -2.2405 6.9821 0.1225 H 0 0 0 0 0 0 -2.8442 2.6567 0.1011 H 0 0 0 0 0 0 -5.5374 3.2695 0.6666 H 0 0 0 0 0 0 -5.3784 3.1606 -1.0780 H 0 0 0 0 0 0 -3.1777 1.0010 -1.2409 H 0 0 0 0 0 0 -3.2687 -1.4635 -1.0939 H 0 0 0 0 0 0 -5.1220 -2.5786 0.1386 H 0 0 0 0 0 0 -6.8896 -1.2086 1.2298 H 0 0 0 0 0 0 -6.8045 1.2664 1.1016 H 0 0 0 0 0 0 1.5285 -2.2649 -0.5908 H 0 0 0 0 0 0 2.9842 -1.5876 -1.3153 H 0 0 0 0 0 0 2.8698 -1.7700 0.4379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02461832 > 35.6774 > 4.69103e-05 > 1 > ZINC02461832-1294 $$$$ ZINC02464029 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.4704 1.6485 -0.2532 C 0 0 0 0 0 0 -1.5621 2.9794 0.1946 C 0 0 0 0 0 0 -0.4161 3.7976 0.2245 C 0 0 0 0 0 0 0.8388 3.2868 -0.1886 C 0 0 0 0 0 0 0.9174 1.9534 -0.6465 C 0 0 0 0 0 0 -0.2296 1.1366 -0.6756 C 0 0 0 0 0 0 2.0381 4.0510 -0.2068 N 0 0 0 0 0 0 2.3286 5.2019 0.4245 C 0 0 0 0 0 0 1.5627 5.8010 1.1756 O 0 0 0 0 0 0 3.7333 5.7690 0.1765 C 0 0 0 0 0 0 4.5393 5.8387 1.4805 C 0 0 0 0 0 0 5.9472 6.4073 1.2412 C 0 0 0 0 0 0 5.9466 7.6920 0.5270 N 0 0 0 0 0 0 5.0645 7.7732 -0.6461 C 0 0 0 0 0 0 3.6632 7.1896 -0.4007 C 0 0 0 0 0 0 7.0066 8.5849 0.7369 C 0 0 0 0 0 0 7.4797 8.7784 1.9266 N 0 0 0 0 0 0 8.5442 9.6664 2.1235 C 0 0 0 0 0 0 9.0651 9.8906 3.4309 C 0 0 0 0 0 0 10.1029 10.7875 3.4336 C 0 0 0 0 0 0 10.4587 11.3738 1.8268 S 0 0 0 0 0 0 9.1858 10.3911 1.1476 C 0 0 0 0 0 0 8.9447 10.4328 -0.2870 C 0 0 0 0 0 0 9.5833 11.1191 -1.0857 O 0 0 0 0 0 0 7.5973 9.3639 -0.8144 S 0 0 0 0 0 0 -2.3514 1.0229 -0.2744 H 0 0 0 0 0 0 -2.5137 3.3780 0.5154 H 0 0 0 0 0 0 -0.5287 4.8167 0.5629 H 0 0 0 0 0 0 1.8597 1.5396 -0.9744 H 0 0 0 0 0 0 -0.1578 0.1158 -1.0220 H 0 0 0 0 0 0 2.7952 3.6513 -0.7354 H 0 0 0 0 0 0 4.2593 5.1268 -0.5312 H 0 0 0 0 0 0 4.0185 6.4654 2.2075 H 0 0 0 0 0 0 4.6150 4.8495 1.9339 H 0 0 0 0 0 0 6.5353 5.6985 0.6573 H 0 0 0 0 0 0 6.4508 6.4937 2.2053 H 0 0 0 0 0 0 5.5419 7.2500 -1.4756 H 0 0 0 0 0 0 4.9411 8.8122 -0.9553 H 0 0 0 0 0 0 3.0948 7.1933 -1.3317 H 0 0 0 0 0 0 3.1204 7.8416 0.2869 H 0 0 0 0 0 0 8.6668 9.3961 4.3056 H 0 0 0 0 0 0 10.6788 11.1413 4.2764 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 25 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M END > ZINC02464029 > 16.0137 > 7.10838e-05 > 1 > ZINC02464029-1295 $$$$ ZINC02465636 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.3517 0.0774 1.3042 C 0 0 0 0 0 0 -0.2465 0.4963 0.3787 C 0 0 0 0 0 0 0.6516 -0.2678 -0.4255 C 0 0 0 0 0 0 1.5012 0.6266 -1.0100 C 0 0 0 0 0 0 1.0841 1.8726 -0.5748 N 0 0 0 0 0 0 0.0248 1.7868 0.2638 N 0 0 0 0 0 0 1.6244 3.1859 -0.8916 C 0 0 0 0 0 0 3.0219 3.3720 -0.3206 C 0 0 0 0 0 0 3.2413 3.2395 1.0676 C 0 0 0 0 0 0 4.5348 3.4059 1.6002 C 0 0 0 0 0 0 5.6135 3.7087 0.7486 C 0 0 0 0 0 0 5.3989 3.8464 -0.6357 C 0 0 0 0 0 0 4.1061 3.6800 -1.1710 C 0 0 0 0 0 0 6.8566 3.8670 1.2594 F 0 0 0 0 0 0 2.6605 0.4275 -1.9321 C 0 0 0 0 0 0 0.7483 -1.6740 -0.5795 N 0 0 0 0 0 0 -0.2357 -2.5823 -0.5753 C 0 0 0 0 0 0 -1.4297 -2.3371 -0.4055 O 0 0 0 0 0 0 0.2513 -3.9817 -0.8221 C 0 0 0 0 0 0 -0.6421 -5.0875 -0.8147 C 0 0 0 0 0 0 0.1678 -6.1538 -1.0757 C 0 0 0 0 0 0 1.4552 -5.7447 -1.2339 O 0 0 0 0 0 0 1.5015 -4.3543 -1.0717 N 0 0 0 0 0 0 -0.1086 -7.5676 -1.2045 C 0 0 0 0 0 0 0.6744 -8.6587 -1.4631 C 0 0 0 0 0 0 -0.1922 -9.7877 -1.4627 C 0 0 0 0 0 0 -1.4423 -9.3014 -1.2035 C 0 0 0 0 0 0 -1.4086 -7.9496 -1.0435 O 0 0 0 0 0 0 -2.2751 -0.0974 0.7526 H 0 0 0 0 0 0 -1.0961 -0.8395 1.8340 H 0 0 0 0 0 0 -1.5552 0.8421 2.0538 H 0 0 0 0 0 0 1.6252 3.3082 -1.9749 H 0 0 0 0 0 0 0.9668 3.9572 -0.4873 H 0 0 0 0 0 0 2.4149 3.0041 1.7245 H 0 0 0 0 0 0 4.7032 3.3018 2.6618 H 0 0 0 0 0 0 6.2308 4.0817 -1.2828 H 0 0 0 0 0 0 3.9541 3.7903 -2.2349 H 0 0 0 0 0 0 2.6163 1.1212 -2.7713 H 0 0 0 0 0 0 3.6012 0.5908 -1.4058 H 0 0 0 0 0 0 2.6730 -0.5830 -2.3392 H 0 0 0 0 0 0 1.6495 -2.0646 -0.8166 H 0 0 0 0 0 0 -1.7076 -5.0887 -0.6444 H 0 0 0 0 0 0 1.7414 -8.6378 -1.6310 H 0 0 0 0 0 0 0.0657 -10.8236 -1.6306 H 0 0 0 0 0 0 -2.4188 -9.7537 -1.1027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC02465636 > 8.6106 > 7.35438e-05 > 1 > ZINC02465636-1296 $$$$ ZINC02465639 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.3580 0.0788 1.3006 C 0 0 0 0 0 0 -0.2512 0.4984 0.3772 C 0 0 0 0 0 0 0.6492 -0.2653 -0.4248 C 0 0 0 0 0 0 1.4993 0.6296 -1.0079 C 0 0 0 0 0 0 1.0802 1.8755 -0.5739 N 0 0 0 0 0 0 0.0192 1.7890 0.2624 N 0 0 0 0 0 0 1.6201 3.1891 -0.8900 C 0 0 0 0 0 0 3.0181 3.3746 -0.3201 C 0 0 0 0 0 0 3.2387 3.2401 1.0676 C 0 0 0 0 0 0 4.5325 3.4050 1.5994 C 0 0 0 0 0 0 5.6109 3.7086 0.7470 C 0 0 0 0 0 0 5.3948 3.8486 -0.6373 C 0 0 0 0 0 0 4.1013 3.6835 -1.1711 C 0 0 0 0 0 0 7.1957 3.9083 1.3967 Cl 0 0 0 0 0 0 2.6607 0.4312 -1.9275 C 0 0 0 0 0 0 0.7476 -1.6714 -0.5781 N 0 0 0 0 0 0 -0.2356 -2.5807 -0.5754 C 0 0 0 0 0 0 -1.4302 -2.3366 -0.4080 O 0 0 0 0 0 0 0.2533 -3.9798 -0.8207 C 0 0 0 0 0 0 -0.6390 -5.0864 -0.8146 C 0 0 0 0 0 0 0.1724 -6.1520 -1.0737 C 0 0 0 0 0 0 1.4598 -5.7417 -1.2295 O 0 0 0 0 0 0 1.5044 -4.3512 -1.0677 N 0 0 0 0 0 0 -0.1023 -7.5661 -1.2025 C 0 0 0 0 0 0 0.6823 -8.6566 -1.4592 C 0 0 0 0 0 0 -0.1831 -9.7864 -1.4600 C 0 0 0 0 0 0 -1.4342 -9.3012 -1.2034 C 0 0 0 0 0 0 -1.4022 -7.9494 -1.0439 O 0 0 0 0 0 0 -2.2800 -0.0971 0.7470 H 0 0 0 0 0 0 -1.1027 -0.8376 1.8314 H 0 0 0 0 0 0 -1.5639 0.8437 2.0494 H 0 0 0 0 0 0 1.6199 3.3124 -1.9732 H 0 0 0 0 0 0 0.9629 3.9601 -0.4843 H 0 0 0 0 0 0 2.4125 3.0040 1.7247 H 0 0 0 0 0 0 4.6987 3.2987 2.6614 H 0 0 0 0 0 0 6.2243 4.0845 -1.2877 H 0 0 0 0 0 0 3.9480 3.7953 -2.2347 H 0 0 0 0 0 0 2.6186 1.1256 -2.7661 H 0 0 0 0 0 0 3.6001 0.5938 -1.3988 H 0 0 0 0 0 0 2.6738 -0.5790 -2.3355 H 0 0 0 0 0 0 1.6496 -2.0612 -0.8134 H 0 0 0 0 0 0 -1.7049 -5.0886 -0.6464 H 0 0 0 0 0 0 1.7497 -8.6346 -1.6249 H 0 0 0 0 0 0 0.0761 -10.8221 -1.6270 H 0 0 0 0 0 0 -2.4105 -9.7545 -1.1044 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC02465639 > 8.81493 > 7.46809e-05 > 1 > ZINC02465639-1297 $$$$ ZINC02465678 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -5.8442 5.7733 0.0755 C 0 0 0 0 0 0 -4.4078 5.3467 0.0688 C 0 0 0 0 0 0 -3.8779 4.0261 0.0649 C 0 0 0 0 0 0 -2.5275 4.2410 0.0535 C 0 0 0 0 0 0 -2.2853 5.6024 0.0657 N 0 0 0 0 0 0 -3.4596 6.2733 0.0577 N 0 0 0 0 0 0 -1.0576 6.3105 0.0569 C 0 0 0 0 0 0 0.0225 5.8959 0.8689 C 0 0 0 0 0 0 1.2428 6.5991 0.8398 C 0 0 0 0 0 0 1.3884 7.7249 0.0064 C 0 0 0 0 0 0 0.3109 8.1522 -0.7932 C 0 0 0 0 0 0 -0.9093 7.4487 -0.7655 C 0 0 0 0 0 0 -1.5328 3.3217 0.0044 N 0 0 0 0 0 0 -1.5919 1.9869 0.0890 C 0 0 0 0 0 0 -2.6190 1.3150 0.2005 O 0 0 0 0 0 0 -0.2368 1.3451 0.0291 C 0 0 0 0 0 0 -0.0847 -0.0680 0.0455 C 0 0 0 0 0 0 1.2671 -0.2450 -0.0179 C 0 0 0 0 0 0 1.8985 0.9592 -0.0674 O 0 0 0 0 0 0 0.9317 1.9712 -0.0357 N 0 0 0 0 0 0 2.0919 -1.4334 -0.0390 C 0 0 0 0 0 0 3.4603 -1.5029 -0.1101 C 0 0 0 0 0 0 3.9560 -2.8407 -0.1106 C 0 0 0 0 0 0 2.9570 -3.7762 -0.0396 C 0 0 0 0 0 0 1.3837 -3.0283 0.0294 S 0 0 0 0 0 0 -6.0834 6.3522 -0.8165 H 0 0 0 0 0 0 -6.5124 4.9128 0.1041 H 0 0 0 0 0 0 -6.0627 6.3941 0.9444 H 0 0 0 0 0 0 -4.4108 3.0863 0.0602 H 0 0 0 0 0 0 -0.0810 5.0491 1.5312 H 0 0 0 0 0 0 2.0660 6.2784 1.4622 H 0 0 0 0 0 0 2.3239 8.2658 -0.0136 H 0 0 0 0 0 0 0.4174 9.0207 -1.4269 H 0 0 0 0 0 0 -1.7365 7.7790 -1.3777 H 0 0 0 0 0 0 -0.5909 3.6762 -0.0915 H 0 0 0 0 0 0 -0.8565 -0.8206 0.0963 H 0 0 0 0 0 0 4.1132 -0.6432 -0.1613 H 0 0 0 0 0 0 5.0124 -3.0639 -0.1623 H 0 0 0 0 0 0 3.0439 -4.8536 -0.0234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 M END > ZINC02465678 > 3.24975 > 0.000102811 > 1 > ZINC02465678-1298 $$$$ ZINC02465681 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -10.4968 -0.8664 4.4453 C 0 0 0 0 0 0 -9.4853 -0.8146 3.3191 C 0 0 0 0 0 0 -8.6522 0.3126 3.1678 C 0 0 0 0 0 0 -7.7103 0.3599 2.1222 C 0 0 0 0 0 0 -7.5933 -0.7204 1.2229 C 0 0 0 0 0 0 -8.4270 -1.8484 1.3756 C 0 0 0 0 0 0 -9.3693 -1.8953 2.4211 C 0 0 0 0 0 0 -6.5664 -0.6697 0.1034 C 0 0 0 0 0 0 -5.2124 -0.8743 0.5925 N 0 0 0 0 0 0 -4.7777 -1.6269 1.6677 C 0 0 0 0 0 0 -3.4148 -1.5418 1.7056 C 0 0 0 0 0 0 -3.1084 -0.7137 0.5880 C 0 0 0 0 0 0 -4.1779 -0.3238 -0.0809 N 0 0 0 0 0 0 -1.8250 -0.3128 0.1730 N 0 0 0 0 0 0 -0.6306 -0.6009 0.7057 C 0 0 0 0 0 0 -0.4339 -1.3035 1.7000 O 0 0 0 0 0 0 0.5090 0.0293 -0.0402 C 0 0 0 0 0 0 1.8559 -0.1601 0.3744 C 0 0 0 0 0 0 2.5762 0.5556 -0.5374 C 0 0 0 0 0 0 1.7446 1.1395 -1.4415 O 0 0 0 0 0 0 0.4258 0.7992 -1.1179 N 0 0 0 0 0 0 3.9967 0.7826 -0.6921 C 0 0 0 0 0 0 4.6259 1.5289 -1.6562 C 0 0 0 0 0 0 6.0458 1.5444 -1.5177 C 0 0 0 0 0 0 6.4820 0.8080 -0.4473 C 0 0 0 0 0 0 5.1519 0.0796 0.4130 S 0 0 0 0 0 0 -11.3633 -1.4656 4.1639 H 0 0 0 0 0 0 -10.0470 -1.3082 5.3347 H 0 0 0 0 0 0 -10.8489 0.1340 4.6986 H 0 0 0 0 0 0 -8.7307 1.1450 3.8523 H 0 0 0 0 0 0 -7.0724 1.2259 2.0143 H 0 0 0 0 0 0 -8.3472 -2.6831 0.6940 H 0 0 0 0 0 0 -10.0023 -2.7643 2.5303 H 0 0 0 0 0 0 -6.6243 0.2995 -0.3944 H 0 0 0 0 0 0 -6.7801 -1.4291 -0.6493 H 0 0 0 0 0 0 -5.4702 -2.1499 2.3119 H 0 0 0 0 0 0 -2.7494 -2.0032 2.4210 H 0 0 0 0 0 0 -1.7810 0.2796 -0.6435 H 0 0 0 0 0 0 2.2199 -0.7343 1.2123 H 0 0 0 0 0 0 4.1151 2.0582 -2.4478 H 0 0 0 0 0 0 6.6853 2.0876 -2.1990 H 0 0 0 0 0 0 7.4962 0.6470 -0.1097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC02465681 > -1.93821 > 0.000108857 > 1 > ZINC02465681-1299 $$$$ ZINC02465994 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 2.8015 8.9504 0.0166 C 0 0 0 0 0 0 2.0072 7.6798 0.0129 C 0 0 0 0 0 0 2.4840 6.3391 0.0020 C 0 0 0 0 0 0 1.3295 5.6063 0.0090 C 0 0 0 0 0 0 0.2468 6.4666 0.0087 N 0 0 0 0 0 0 0.6833 7.7465 0.0286 N 0 0 0 0 0 0 -1.1423 6.1848 0.0192 C 0 0 0 0 0 0 -1.6800 5.1647 -0.7982 C 0 0 0 0 0 0 -3.0601 4.8836 -0.7666 C 0 0 0 0 0 0 -3.9119 5.6253 0.0745 C 0 0 0 0 0 0 -3.3847 6.6534 0.8795 C 0 0 0 0 0 0 -2.0045 6.9340 0.8495 C 0 0 0 0 0 0 1.1919 4.2584 0.0446 N 0 0 0 0 0 0 2.1174 3.2954 -0.0556 C 0 0 0 0 0 0 3.3309 3.4789 -0.1684 O 0 0 0 0 0 0 1.5158 1.9181 -0.0089 C 0 0 0 0 0 0 2.3004 0.7265 0.0071 C 0 0 0 0 0 0 1.3653 -0.2534 0.0254 C 0 0 0 0 0 0 0.1037 0.2432 0.0266 O 0 0 0 0 0 0 0.2116 1.6416 0.0084 N 0 0 0 0 0 0 1.6507 -1.6736 0.0376 C 0 0 0 0 0 0 0.6557 -2.6526 -0.1576 C 0 0 0 0 0 0 1.0033 -4.0176 -0.1627 C 0 0 0 0 0 0 2.3443 -4.4039 0.0290 C 0 0 0 0 0 0 3.3401 -3.4281 0.2319 C 0 0 0 0 0 0 3.0000 -2.0590 0.2378 C 0 0 0 0 0 0 4.0792 -0.9997 0.5131 C 0 0 0 0 0 0 3.7779 0.4285 -0.0261 C 0 0 0 0 0 0 2.6002 9.5336 0.9152 H 0 0 0 0 0 0 3.8718 8.7482 -0.0175 H 0 0 0 0 0 0 2.5514 9.5692 -0.8452 H 0 0 0 0 0 0 3.5056 5.9877 0.0001 H 0 0 0 0 0 0 -1.0445 4.6027 -1.4664 H 0 0 0 0 0 0 -3.4666 4.1022 -1.3927 H 0 0 0 0 0 0 -4.9710 5.4110 0.0966 H 0 0 0 0 0 0 -4.0375 7.2295 1.5192 H 0 0 0 0 0 0 -1.6014 7.7250 1.4661 H 0 0 0 0 0 0 0.2503 3.9009 0.1362 H 0 0 0 0 0 0 -0.3718 -2.3550 -0.3105 H 0 0 0 0 0 0 0.2409 -4.7678 -0.3154 H 0 0 0 0 0 0 2.6088 -5.4516 0.0262 H 0 0 0 0 0 0 4.3636 -3.7358 0.3914 H 0 0 0 0 0 0 4.1666 -0.9432 1.5989 H 0 0 0 0 0 0 5.0499 -1.3397 0.1503 H 0 0 0 0 0 0 4.3652 1.1613 0.5281 H 0 0 0 0 0 0 4.1277 0.4874 -1.0572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 28 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02465994 > 23.375 > 5.35241e-05 > 1 > ZINC02465994-1300 $$$$ ZINC02467175 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 8.4796 -9.1217 2.8200 C 0 0 0 0 0 0 7.7792 -8.3378 3.7620 C 0 0 0 0 0 0 6.9912 -7.2532 3.3300 C 0 0 0 0 0 0 6.9223 -6.9766 1.9549 C 0 0 0 0 0 0 7.6164 -7.7470 0.9756 C 0 0 0 0 0 0 8.3985 -8.8286 1.4407 C 0 0 0 0 0 0 7.2925 -7.1502 -0.3121 C 0 0 0 0 0 0 6.4311 -6.0687 -0.0174 C 0 0 0 0 0 0 6.2101 -5.9658 1.3409 O 0 0 0 0 0 0 5.9506 -5.2994 -1.0726 C 0 0 0 0 0 0 6.3041 -5.5897 -2.3313 N 0 0 0 0 0 0 7.1208 -6.6306 -2.4919 C 0 0 0 0 0 0 7.6468 -7.4409 -1.5677 N 0 0 0 0 0 0 4.8703 -3.9274 -0.8319 S 0 0 0 0 0 0 4.5668 -3.2581 -2.5008 C 0 0 0 0 0 0 3.6494 -2.0374 -2.5492 C 0 0 0 0 0 0 3.4715 -1.4749 -3.6262 O 0 0 0 0 0 0 3.0957 -1.6529 -1.3853 N 0 0 0 0 0 0 2.2143 -0.5743 -1.0968 C 0 0 0 0 0 0 1.5220 0.1677 -2.0844 C 0 0 0 0 0 0 0.6520 1.2099 -1.7110 C 0 0 0 0 0 0 0.4540 1.5217 -0.3539 C 0 0 0 0 0 0 1.1547 0.7937 0.6414 C 0 0 0 0 0 0 2.0147 -0.2552 0.2637 C 0 0 0 0 0 0 1.0056 1.0840 1.9788 O 0 0 0 0 0 0 0.4157 2.3525 2.2419 C 0 0 0 0 0 0 -0.8167 2.5416 1.3437 C 0 0 0 0 0 0 -0.4152 2.5355 -0.0216 O 0 0 0 0 0 0 9.0831 -9.9530 3.1561 H 0 0 0 0 0 0 7.8471 -8.5695 4.8153 H 0 0 0 0 0 0 6.4494 -6.6442 4.0387 H 0 0 0 0 0 0 8.9362 -9.4309 0.7229 H 0 0 0 0 0 0 7.3957 -6.8503 -3.5124 H 0 0 0 0 0 0 4.1326 -4.0412 -3.1228 H 0 0 0 0 0 0 5.5225 -2.9903 -2.9521 H 0 0 0 0 0 0 3.3957 -2.2078 -0.5963 H 0 0 0 0 0 0 1.6308 -0.0464 -3.1367 H 0 0 0 0 0 0 0.1245 1.7672 -2.4708 H 0 0 0 0 0 0 2.5305 -0.8043 1.0373 H 0 0 0 0 0 0 0.1310 2.3984 3.2930 H 0 0 0 0 0 0 1.1464 3.1441 2.0695 H 0 0 0 0 0 0 -1.5490 1.7520 1.5182 H 0 0 0 0 0 0 -1.3057 3.4906 1.5636 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02467175 > -74.626 > 0.000105916 > 1 > ZINC02467175-1301 $$$$ ZINC02481019 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 9.2678 4.0404 5.0428 C 0 0 0 0 0 0 8.0297 4.4615 4.4955 O 0 0 0 0 0 0 7.5287 3.5627 3.5214 C 0 0 0 0 0 0 6.1940 4.1076 3.0015 C 0 0 0 0 0 0 5.5679 3.2047 1.9291 C 0 0 0 0 0 0 4.3077 3.7600 1.4560 N 0 0 0 0 0 0 3.6581 3.3181 0.3726 C 0 0 0 0 0 0 4.0567 2.3769 -0.3079 O 0 0 0 0 0 0 2.3652 3.9982 0.0574 C 0 0 0 0 0 0 1.1951 3.3682 -0.4507 C 0 0 0 0 0 0 0.2469 4.2757 -0.6526 N 0 0 0 0 0 0 0.7885 5.5139 -0.2738 O 0 0 0 0 0 0 2.0756 5.3328 0.1286 C 0 0 0 0 0 0 2.8300 6.5199 0.5246 C 0 0 0 0 0 0 4.1867 6.6820 0.1640 C 0 0 0 0 0 0 4.9042 7.8272 0.5610 C 0 0 0 0 0 0 4.2670 8.8298 1.3158 C 0 0 0 0 0 0 2.9114 8.6873 1.6667 C 0 0 0 0 0 0 2.1980 7.5395 1.2690 C 0 0 0 0 0 0 0.9260 1.9620 -0.7638 C 0 0 0 0 0 0 0.6515 1.6057 -2.1022 C 0 0 0 0 0 0 0.3994 0.2647 -2.4515 C 0 0 0 0 0 0 0.4170 -0.7329 -1.4591 C 0 0 0 0 0 0 0.6808 -0.3856 -0.1203 C 0 0 0 0 0 0 0.9322 0.9556 0.2332 C 0 0 0 0 0 0 1.2165 1.3304 1.8983 Cl 0 0 0 0 0 0 10.0358 3.9646 4.2717 H 0 0 0 0 0 0 9.6065 4.7651 5.7833 H 0 0 0 0 0 0 9.1727 3.0734 5.5387 H 0 0 0 0 0 0 7.3867 2.5734 3.9598 H 0 0 0 0 0 0 8.2411 3.4634 2.7006 H 0 0 0 0 0 0 6.3529 5.1074 2.5947 H 0 0 0 0 0 0 5.5056 4.2191 3.8402 H 0 0 0 0 0 0 5.3867 2.2054 2.3289 H 0 0 0 0 0 0 6.2566 3.0910 1.0893 H 0 0 0 0 0 0 3.8981 4.5140 1.9862 H 0 0 0 0 0 0 4.6842 5.9256 -0.4262 H 0 0 0 0 0 0 5.9423 7.9389 0.2818 H 0 0 0 0 0 0 4.8152 9.7105 1.6191 H 0 0 0 0 0 0 2.4171 9.4591 2.2393 H 0 0 0 0 0 0 1.1565 7.4377 1.5407 H 0 0 0 0 0 0 0.6394 2.3727 -2.8633 H 0 0 0 0 0 0 0.1943 0.0034 -3.4801 H 0 0 0 0 0 0 0.2251 -1.7631 -1.7229 H 0 0 0 0 0 0 0.6874 -1.1496 0.6432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 M END > ZINC02481019 > 12.8674 > 0.000135191 > 1 > ZINC02481019-1302 $$$$ ZINC02483655 3D Structure written by MMmdl. 40 44 0 0 1 0 999 V2000 9.6503 -7.4348 0.3603 C 0 0 0 0 0 0 8.2858 -7.5649 0.6822 C 0 0 0 0 0 0 7.4206 -6.4614 0.5492 C 0 0 0 0 0 0 7.9170 -5.2206 0.0929 C 0 0 0 0 0 0 9.2903 -5.0928 -0.2301 C 0 0 0 0 0 0 10.1523 -6.2006 -0.0952 C 0 0 0 0 0 0 9.7908 -3.8574 -0.6858 C 0 0 0 0 0 0 8.9315 -2.7502 -0.8215 C 0 0 0 0 0 0 7.5576 -2.8453 -0.5070 C 0 0 0 0 0 0 7.0636 -4.1040 -0.0460 C 0 0 0 0 0 0 5.3315 -3.9665 0.2741 S 0 0 0 0 0 0 5.4181 -2.2718 -0.2088 C 0 0 0 0 0 0 6.6162 -1.8254 -0.6040 N 0 0 0 0 0 0 4.2506 -1.4712 -0.2095 N 0 0 0 0 0 0 4.1303 -0.1396 -0.3296 C 0 0 0 0 0 0 5.0586 0.6655 -0.3251 O 0 0 0 0 0 0 2.7096 0.3460 -0.3468 C 0 0 0 0 0 0 1.6999 -0.3687 -1.0339 C 0 0 0 0 0 0 0.3738 0.1068 -1.0433 C 0 0 0 0 0 0 0.0422 1.3005 -0.3761 C 0 0 0 0 0 0 1.0574 2.0432 0.2811 C 0 0 0 0 0 0 2.3787 1.5584 0.2963 C 0 0 0 0 0 0 0.7765 3.2314 0.9154 O 0 0 0 0 0 0 -0.4675 3.8143 0.5449 C 0 0 0 0 0 0 -1.5637 2.7377 0.5700 C 0 0 0 0 0 0 -1.2652 1.7299 -0.3901 O 0 0 0 0 0 0 10.3130 -8.2820 0.4631 H 0 0 0 0 0 0 7.9018 -8.5123 1.0320 H 0 0 0 0 0 0 6.3771 -6.5782 0.8010 H 0 0 0 0 0 0 11.2007 -6.1095 -0.3397 H 0 0 0 0 0 0 10.8364 -3.7502 -0.9342 H 0 0 0 0 0 0 9.3251 -1.8072 -1.1715 H 0 0 0 0 0 0 3.3830 -1.9635 -0.0855 H 0 0 0 0 0 0 1.9319 -1.2772 -1.5707 H 0 0 0 0 0 0 -0.3964 -0.4434 -1.5637 H 0 0 0 0 0 0 3.1473 2.1276 0.8005 H 0 0 0 0 0 0 -0.7045 4.6155 1.2448 H 0 0 0 0 0 0 -0.3864 4.2633 -0.4461 H 0 0 0 0 0 0 -1.6459 2.2914 1.5621 H 0 0 0 0 0 0 -2.5327 3.1763 0.3315 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC02483655 > 9.573 > 0.000190516 > 1 > ZINC02483655-1303 $$$$ ZINC02487976 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.0862 3.7317 -8.8801 C 0 0 0 0 0 0 1.8705 4.7055 -7.8862 C 0 0 0 0 0 0 0.6907 4.6792 -7.1172 C 0 0 0 0 0 0 -0.2818 3.6803 -7.3389 C 0 0 0 0 0 0 -0.0563 2.7019 -8.3331 C 0 0 0 0 0 0 1.1232 2.7289 -9.1021 C 0 0 0 0 0 0 -1.5578 3.6570 -6.5042 C 0 0 1 0 0 0 -1.6641 4.6170 -5.9986 H 0 0 0 0 0 0 -2.8166 3.4652 -7.3495 C 0 0 0 0 0 0 -3.7093 2.4734 -7.1272 C 0 0 0 0 0 0 -3.5077 1.5972 -6.0654 N 0 0 0 0 0 0 -2.3974 1.6775 -5.2371 C 0 0 0 0 0 0 -1.5001 2.6343 -5.4692 N 0 0 0 0 0 0 -0.5429 2.5609 -4.5148 N 0 0 0 0 0 0 -0.9418 1.5031 -3.8061 C 0 0 0 0 0 0 -2.1140 0.9122 -4.1973 N 0 0 0 0 0 0 -0.1825 1.0572 -2.6046 C 0 0 0 0 0 0 -0.6637 1.7647 -1.3309 C 0 0 0 0 0 0 0.1085 1.3196 -0.0848 C 0 0 0 0 0 0 -0.3922 2.0112 1.0388 O 0 0 0 0 0 0 -4.9515 2.3298 -7.9069 C 0 0 0 0 0 0 -5.6461 3.4679 -8.3740 C 0 0 0 0 0 0 -6.8259 3.3158 -9.1294 C 0 0 0 0 0 0 -7.3128 2.0293 -9.4266 C 0 0 0 0 0 0 -6.6204 0.8925 -8.9699 C 0 0 0 0 0 0 -5.4411 1.0406 -8.2130 C 0 0 0 0 0 0 -8.4453 1.8854 -10.1531 F 0 0 0 0 0 0 2.9922 3.7511 -9.4682 H 0 0 0 0 0 0 2.6122 5.4709 -7.7099 H 0 0 0 0 0 0 0.5389 5.4243 -6.3496 H 0 0 0 0 0 0 -0.7867 1.9242 -8.5056 H 0 0 0 0 0 0 1.2903 1.9778 -9.8605 H 0 0 0 0 0 0 -2.9608 4.1736 -8.1524 H 0 0 0 0 0 0 -4.1954 0.8958 -5.8384 H 0 0 0 0 0 0 0.8788 1.2499 -2.7657 H 0 0 0 0 0 0 -0.2928 -0.0225 -2.5008 H 0 0 0 0 0 0 -1.7283 1.5701 -1.1922 H 0 0 0 0 0 0 -0.5624 2.8435 -1.4589 H 0 0 0 0 0 0 -0.0002 0.2455 0.0733 H 0 0 0 0 0 0 1.1733 1.5310 -0.1951 H 0 0 0 0 0 0 0.0846 1.7404 1.8101 H 0 0 0 0 0 0 -5.2903 4.4619 -8.1470 H 0 0 0 0 0 0 -7.3619 4.1842 -9.4825 H 0 0 0 0 0 0 -6.9954 -0.0920 -9.2067 H 0 0 0 0 0 0 -4.9102 0.1600 -7.8826 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02487976 > 7_R_13_4_9_8 > -6.5957 > 8.62497e-05 > 1 > 7_R_13_4_9_8 > 7_R_13_4_9_8 > ZINC02487976-1304 $$$$ ZINC02494671 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -5.6046 1.4585 -1.8730 C 0 0 0 0 0 0 -4.0678 0.8200 -1.1502 S 0 0 0 0 0 0 -4.3313 -0.8674 -0.6483 C 0 0 0 0 0 0 -5.6169 -1.4464 -0.7192 C 0 0 0 0 0 0 -5.8170 -2.7806 -0.3191 C 0 0 0 0 0 0 -4.7331 -3.5416 0.1541 C 0 0 0 0 0 0 -3.4485 -2.9713 0.2293 C 0 0 0 0 0 0 -3.2366 -1.6289 -0.1706 C 0 0 0 0 0 0 -1.9746 -0.9749 -0.1285 N 0 0 0 0 0 0 -0.7736 -1.3975 0.2995 C 0 0 0 0 0 0 -0.5362 -2.5341 0.7011 O 0 0 0 0 0 0 0.3321 -0.4185 0.2091 C 0 0 0 0 0 0 1.6906 -0.6216 0.2553 C 0 0 0 0 0 0 2.4418 0.5887 0.1530 C 0 0 0 0 0 0 1.6440 1.6904 0.0413 C 0 0 0 0 0 0 -0.0517 1.2895 0.0606 S 0 0 0 0 0 0 2.1733 3.0315 -0.0728 C 0 0 0 0 0 0 1.3799 4.1919 -0.1900 C 0 0 0 0 0 0 1.9964 5.4539 -0.2957 C 0 0 0 0 0 0 3.4014 5.5552 -0.2842 C 0 0 0 0 0 0 4.1921 4.3948 -0.1671 C 0 0 0 0 0 0 3.5849 3.1271 -0.0607 C 0 0 0 0 0 0 4.3912 2.0053 0.0531 O 0 0 0 0 0 0 3.9011 0.7184 0.1627 C 0 0 0 0 0 0 4.6673 -0.2376 0.2592 O 0 0 0 0 0 0 -6.4028 1.4740 -1.1307 H 0 0 0 0 0 0 -5.4528 2.4773 -2.2296 H 0 0 0 0 0 0 -5.9164 0.8442 -2.7180 H 0 0 0 0 0 0 -6.4636 -0.8828 -1.0757 H 0 0 0 0 0 0 -6.8023 -3.2206 -0.3745 H 0 0 0 0 0 0 -4.8833 -4.5665 0.4620 H 0 0 0 0 0 0 -2.6442 -3.5890 0.5976 H 0 0 0 0 0 0 -2.0067 -0.0211 -0.4591 H 0 0 0 0 0 0 2.1605 -1.5899 0.3582 H 0 0 0 0 0 0 0.3022 4.1225 -0.1994 H 0 0 0 0 0 0 1.3908 6.3446 -0.3854 H 0 0 0 0 0 0 3.8742 6.5237 -0.3652 H 0 0 0 0 0 0 5.2694 4.4759 -0.1584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC02494671 > 18.0265 > 9.11299e-05 > 1 > ZINC02494671-1305 $$$$ ZINC02500128 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 0.9431 9.6687 8.9802 C 0 0 0 0 0 0 0.6736 8.5598 9.8055 C 0 0 0 0 0 0 0.0514 7.4160 9.2678 C 0 0 0 0 0 0 -0.2996 7.3753 7.9025 C 0 0 0 0 0 0 -0.0286 8.4864 7.0807 C 0 0 0 0 0 0 0.5914 9.6337 7.6171 C 0 0 0 0 0 0 -0.4132 8.4217 5.6218 C 0 0 0 0 0 0 -0.3126 6.9926 5.0684 C 0 0 0 0 0 0 -1.0221 5.9848 5.8726 N 0 0 0 0 0 0 -0.9887 6.1429 7.3335 C 0 0 0 0 0 0 -1.5255 4.8556 5.3052 C 0 0 0 0 0 0 -2.3246 3.9481 6.0403 C 0 0 0 0 0 0 -2.8133 2.7915 5.4096 C 0 0 0 0 0 0 -2.4843 2.5778 4.0620 C 0 0 0 0 0 0 -1.6793 3.5261 3.3933 C 0 0 0 0 0 0 -1.2210 4.6289 4.0071 N 0 0 0 0 0 0 -1.3276 3.3472 2.0473 N 0 0 0 0 0 0 -1.7451 2.3065 1.4270 C 0 0 0 0 0 0 -2.6284 1.2231 2.0532 C 0 0 0 0 0 0 -2.9330 1.4415 3.3452 N 0 0 0 0 0 0 -3.0350 0.2425 1.4351 O 0 0 0 0 0 0 -1.3536 2.1014 -0.0293 C 0 0 0 0 0 0 -0.0701 1.3028 -0.1983 C 0 0 0 0 0 0 1.1837 1.9457 -0.1090 C 0 0 0 0 0 0 2.3714 1.2038 -0.2633 C 0 0 0 0 0 0 2.3117 -0.1810 -0.5074 C 0 0 0 0 0 0 1.0638 -0.8257 -0.5960 C 0 0 0 0 0 0 -0.1258 -0.0868 -0.4422 C 0 0 0 0 0 0 3.4535 -0.8925 -0.6549 F 0 0 0 0 0 0 1.4194 10.5464 9.3926 H 0 0 0 0 0 0 0.9429 8.5875 10.8513 H 0 0 0 0 0 0 -0.1555 6.5704 9.9075 H 0 0 0 0 0 0 0.7995 10.4874 6.9883 H 0 0 0 0 0 0 -1.4358 8.7866 5.5207 H 0 0 0 0 0 0 0.2206 9.0891 5.0371 H 0 0 0 0 0 0 0.7343 6.6922 5.0156 H 0 0 0 0 0 0 -0.6812 7.0058 4.0421 H 0 0 0 0 0 0 -2.0150 6.1616 7.7008 H 0 0 0 0 0 0 -0.5120 5.2605 7.7626 H 0 0 0 0 0 0 -2.5824 4.1146 7.0738 H 0 0 0 0 0 0 -3.4272 2.0890 5.9535 H 0 0 0 0 0 0 -3.5088 0.7602 3.8120 H 0 0 0 0 0 0 -1.2297 3.0750 -0.5047 H 0 0 0 0 0 0 -2.1664 1.6140 -0.5695 H 0 0 0 0 0 0 1.2395 3.0079 0.0851 H 0 0 0 0 0 0 3.3314 1.6932 -0.1928 H 0 0 0 0 0 0 1.0234 -1.8890 -0.7805 H 0 0 0 0 0 0 -1.0793 -0.5930 -0.5051 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 20 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02500128 > -18.88 > 7.36498e-05 > 1 > ZINC02500128-1306 $$$$ ZINC02500128 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 0.5895 9.9665 9.1006 C 0 0 0 0 0 0 0.5660 8.8034 9.8934 C 0 0 0 0 0 0 0.0804 7.5945 9.3583 C 0 0 0 0 0 0 -0.3787 7.5451 8.0253 C 0 0 0 0 0 0 -0.3545 8.7110 7.2357 C 0 0 0 0 0 0 0.1283 9.9225 7.7713 C 0 0 0 0 0 0 -0.8500 8.6376 5.8124 C 0 0 0 0 0 0 -0.5511 7.2669 5.1857 C 0 0 0 0 0 0 -1.0042 6.1213 5.9923 N 0 0 0 0 0 0 -0.9215 6.2447 7.4572 C 0 0 0 0 0 0 -1.3636 4.9397 5.4185 C 0 0 0 0 0 0 -2.0438 3.9110 6.1163 C 0 0 0 0 0 0 -2.3791 2.7124 5.4511 C 0 0 0 0 0 0 -2.0352 2.5352 4.0983 C 0 0 0 0 0 0 -1.3508 3.5934 3.4439 C 0 0 0 0 0 0 -0.9760 3.5269 2.1513 N 0 0 0 0 0 0 -1.2884 2.3842 1.4918 C 0 0 0 0 0 0 -1.9668 1.3156 2.1371 C 0 0 0 0 0 0 -2.3377 1.4009 3.4337 N 0 0 0 0 0 0 -2.2601 0.1618 1.4829 O 0 0 0 0 0 0 -0.8940 2.3267 0.0214 C 0 0 0 0 0 0 0.0216 1.1588 -0.3091 C 0 0 0 0 0 0 1.2859 1.0527 0.3103 C 0 0 0 0 0 0 2.1301 -0.0355 0.0138 C 0 0 0 0 0 0 1.7175 -1.0196 -0.9035 C 0 0 0 0 0 0 0.4604 -0.9146 -1.5274 C 0 0 0 0 0 0 -0.3868 0.1725 -1.2342 C 0 0 0 0 0 0 2.5283 -2.0647 -1.1846 F 0 0 0 0 0 0 0.9602 10.8942 9.5142 H 0 0 0 0 0 0 0.9186 8.8425 10.9149 H 0 0 0 0 0 0 0.0637 6.7126 9.9830 H 0 0 0 0 0 0 0.1485 10.8229 7.1729 H 0 0 0 0 0 0 -1.9237 8.8308 5.8125 H 0 0 0 0 0 0 -0.3897 9.4280 5.2171 H 0 0 0 0 0 0 0.5262 7.1680 5.0439 H 0 0 0 0 0 0 -1.0033 7.2475 4.1937 H 0 0 0 0 0 0 -1.9198 6.1164 7.8771 H 0 0 0 0 0 0 -0.3064 5.4295 7.8417 H 0 0 0 0 0 0 -2.3330 4.0104 7.1531 H 0 0 0 0 0 0 -2.9018 1.9211 5.9697 H 0 0 0 0 0 0 -1.6576 -0.0365 0.7787 H 0 0 0 0 0 0 -0.3942 3.2511 -0.2722 H 0 0 0 0 0 0 -1.8053 2.2706 -0.5758 H 0 0 0 0 0 0 1.6172 1.8039 1.0132 H 0 0 0 0 0 0 3.0989 -0.1213 0.4843 H 0 0 0 0 0 0 0.1542 -1.6712 -2.2358 H 0 0 0 0 0 0 -1.3444 0.2403 -1.7324 H 0 0 0 0 0 0 -1.0542 4.7179 4.1186 N 0 3 0 0 0 0 -0.5536 5.4260 3.5838 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 48 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02500128 > 24.5573 > 9.48523e-05 > 1 > ZINC02500128-1307 $$$$ ZINC02500128 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 1.0695 9.5949 8.9525 C 0 0 0 0 0 0 0.8653 8.4578 9.7571 C 0 0 0 0 0 0 0.2131 7.3272 9.2281 C 0 0 0 0 0 0 -0.2326 7.3293 7.8896 C 0 0 0 0 0 0 -0.0271 8.4690 7.0880 C 0 0 0 0 0 0 0.6227 9.6027 7.6175 C 0 0 0 0 0 0 -0.5101 8.4526 5.6585 C 0 0 0 0 0 0 -0.4183 7.0443 5.0516 C 0 0 0 0 0 0 -1.0524 5.9941 5.8652 N 0 0 0 0 0 0 -0.9544 6.1153 7.3289 C 0 0 0 0 0 0 -1.5850 4.8763 5.2993 C 0 0 0 0 0 0 -2.4286 3.9735 5.9981 C 0 0 0 0 0 0 -2.9399 2.8298 5.3463 C 0 0 0 0 0 0 -2.5932 2.6040 4.0000 C 0 0 0 0 0 0 -1.7486 3.5204 3.3354 C 0 0 0 0 0 0 -1.3631 3.3432 2.0030 N 0 0 0 0 0 0 -1.7883 2.3072 1.3702 C 0 0 0 0 0 0 -2.7174 1.2515 1.9829 C 0 0 0 0 0 0 -3.0533 1.4835 3.2666 N 0 0 0 0 0 0 -3.1300 0.2755 1.3670 O 0 0 0 0 0 0 -1.3534 2.0760 -0.0711 C 0 0 0 0 0 0 -0.0392 1.3184 -0.1750 C 0 0 0 0 0 0 1.1860 2.0194 -0.2144 C 0 0 0 0 0 0 2.4019 1.3132 -0.3031 C 0 0 0 0 0 0 2.3996 -0.0932 -0.3542 C 0 0 0 0 0 0 1.1805 -0.7954 -0.3200 C 0 0 0 0 0 0 -0.0373 -0.0927 -0.2320 C 0 0 0 0 0 0 3.5688 -0.7688 -0.4324 F 0 0 0 0 0 0 1.5683 10.4628 9.3611 H 0 0 0 0 0 0 1.2081 8.4570 10.7826 H 0 0 0 0 0 0 0.0596 6.4649 9.8614 H 0 0 0 0 0 0 0.7831 10.4825 7.0098 H 0 0 0 0 0 0 -1.5413 8.8084 5.6406 H 0 0 0 0 0 0 0.0738 9.1544 5.0606 H 0 0 0 0 0 0 0.6322 6.7777 4.9255 H 0 0 0 0 0 0 -0.8567 7.0809 4.0538 H 0 0 0 0 0 0 -1.9610 6.1344 7.7476 H 0 0 0 0 0 0 -0.4624 5.2231 7.7194 H 0 0 0 0 0 0 -2.7089 4.1366 7.0288 H 0 0 0 0 0 0 -3.5849 2.1430 5.8759 H 0 0 0 0 0 0 -3.6600 0.8057 3.7015 H 0 0 0 0 0 0 -1.2541 3.0383 -0.5743 H 0 0 0 0 0 0 -2.1283 1.5389 -0.6205 H 0 0 0 0 0 0 1.2022 3.0992 -0.1781 H 0 0 0 0 0 0 3.3418 1.8445 -0.3353 H 0 0 0 0 0 0 1.1853 -1.8748 -0.3641 H 0 0 0 0 0 0 -0.9670 -0.6452 -0.2084 H 0 0 0 0 0 0 -1.2935 4.5938 4.0047 N 0 3 0 0 0 0 -0.6746 5.2153 3.4827 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 48 2 0 0 0 16 17 2 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 19 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02500128 > 36.3172 > 7.61014e-05 > 1 > ZINC02500128-1308 $$$$ ZINC02500128 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 0.5003 9.9986 9.1280 C 0 0 0 0 0 0 0.3642 8.8569 9.9411 C 0 0 0 0 0 0 -0.1081 7.6502 9.3884 C 0 0 0 0 0 0 -0.4418 7.5798 8.0200 C 0 0 0 0 0 0 -0.3046 8.7239 7.2103 C 0 0 0 0 0 0 0.1651 9.9338 7.7618 C 0 0 0 0 0 0 -0.6682 8.6264 5.7479 C 0 0 0 0 0 0 -0.3853 7.2266 5.1828 C 0 0 0 0 0 0 -0.9698 6.1299 5.9716 N 0 0 0 0 0 0 -0.9694 6.2776 7.4345 C 0 0 0 0 0 0 -1.3307 4.9545 5.3899 C 0 0 0 0 0 0 -2.0057 3.9490 6.1083 C 0 0 0 0 0 0 -2.3397 2.7571 5.4474 C 0 0 0 0 0 0 -2.0003 2.5787 4.0952 C 0 0 0 0 0 0 -1.3158 3.6455 3.4340 C 0 0 0 0 0 0 -1.0063 4.7809 4.0928 N 0 0 0 0 0 0 -0.9783 3.5060 2.1284 N 0 0 0 0 0 0 -1.2999 2.3579 1.4961 C 0 0 0 0 0 0 -1.9687 1.3085 2.1679 C 0 0 0 0 0 0 -2.3195 1.4253 3.4616 N 0 0 0 0 0 0 -2.2592 0.1386 1.5383 O 0 0 0 0 0 0 -0.9224 2.2781 0.0245 C 0 0 0 0 0 0 -0.0018 1.1116 -0.3003 C 0 0 0 0 0 0 1.2542 1.0052 0.3352 C 0 0 0 0 0 0 2.1052 -0.0791 0.0443 C 0 0 0 0 0 0 1.7070 -1.0590 -0.8840 C 0 0 0 0 0 0 0.4567 -0.9548 -1.5221 C 0 0 0 0 0 0 -0.3972 0.1283 -1.2336 C 0 0 0 0 0 0 2.5247 -2.1001 -1.1634 F 0 0 0 0 0 0 0.8613 10.9243 9.5521 H 0 0 0 0 0 0 0.6204 8.9075 10.9895 H 0 0 0 0 0 0 -0.2137 6.7795 10.0192 H 0 0 0 0 0 0 0.2703 10.8128 7.1425 H 0 0 0 0 0 0 -1.7278 8.8615 5.6420 H 0 0 0 0 0 0 -0.1191 9.3738 5.1745 H 0 0 0 0 0 0 0.6914 7.0606 5.1375 H 0 0 0 0 0 0 -0.7438 7.2045 4.1531 H 0 0 0 0 0 0 -1.9934 6.1663 7.7918 H 0 0 0 0 0 0 -0.3917 5.4568 7.8619 H 0 0 0 0 0 0 -2.2839 4.0586 7.1442 H 0 0 0 0 0 0 -2.8589 1.9738 5.9794 H 0 0 0 0 0 0 -1.6262 -0.0598 0.8640 H 0 0 0 0 0 0 -0.4327 3.2025 -0.2856 H 0 0 0 0 0 0 -1.8415 2.2090 -0.5585 H 0 0 0 0 0 0 1.5686 1.7540 1.0497 H 0 0 0 0 0 0 3.0660 -0.1628 0.5307 H 0 0 0 0 0 0 0.1594 -1.7089 -2.2362 H 0 0 0 0 0 0 -1.3513 0.1973 -1.7375 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02500128 > -10.1467 > 0.00013383 > 1 > ZINC02500128-1309 $$$$ ZINC02500140 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.0465 1.0751 0.2158 C 0 0 0 0 0 0 -0.7742 1.5734 1.3153 N 0 0 0 0 0 0 0.0032 1.9726 2.4921 C 0 0 0 0 0 0 0.6795 3.3263 2.3477 C 0 0 0 0 0 0 2.0870 3.4178 2.3049 C 0 0 0 0 0 0 2.7109 4.6736 2.1677 C 0 0 0 0 0 0 1.9303 5.8422 2.0732 C 0 0 0 0 0 0 0.5254 5.7549 2.1161 C 0 0 0 0 0 0 -0.0980 4.4995 2.2533 C 0 0 0 0 0 0 -2.1158 1.7549 1.2008 C 0 0 0 0 0 0 -2.7991 1.4500 0.0008 C 0 0 0 0 0 0 -4.1859 1.6609 -0.0749 C 0 0 0 0 0 0 -4.8445 2.1699 1.0556 C 0 0 0 0 0 0 -4.0946 2.4468 2.2200 C 0 0 0 0 0 0 -2.7701 2.2363 2.2804 N 0 0 0 0 0 0 -4.7145 2.9615 3.3678 N 0 0 0 0 0 0 -5.9762 3.1835 3.3481 C 0 0 0 0 0 0 -6.8834 2.9110 2.1444 C 0 0 0 0 0 0 -6.2388 2.4191 1.0708 N 0 0 0 0 0 0 -8.0950 3.1135 2.1523 O 0 0 0 0 0 0 -6.6484 3.7602 4.5856 C 0 0 0 0 0 0 -6.6784 5.2809 4.5957 C 0 0 0 0 0 0 -5.5573 6.0105 5.0474 C 0 0 0 0 0 0 -5.5855 7.4190 5.0526 C 0 0 0 0 0 0 -6.7320 8.1034 4.6077 C 0 0 0 0 0 0 -7.8513 7.3796 4.1557 C 0 0 0 0 0 0 -7.8262 5.9711 4.1490 C 0 0 0 0 0 0 -6.7576 9.4566 4.6126 F 0 0 0 0 0 0 -0.2828 0.0804 -0.0855 H 0 0 0 0 0 0 1.1006 1.0096 0.4869 H 0 0 0 0 0 0 -0.0295 1.7433 -0.6426 H 0 0 0 0 0 0 -0.6170 1.9944 3.3888 H 0 0 0 0 0 0 0.7560 1.2111 2.6969 H 0 0 0 0 0 0 2.6929 2.5265 2.3762 H 0 0 0 0 0 0 3.7886 4.7410 2.1355 H 0 0 0 0 0 0 2.4083 6.8053 1.9685 H 0 0 0 0 0 0 -0.0762 6.6493 2.0445 H 0 0 0 0 0 0 -1.1767 4.4335 2.2868 H 0 0 0 0 0 0 -2.2868 1.0636 -0.8658 H 0 0 0 0 0 0 -4.7251 1.4376 -0.9834 H 0 0 0 0 0 0 -6.7829 2.2242 0.2464 H 0 0 0 0 0 0 -7.6627 3.3693 4.6774 H 0 0 0 0 0 0 -6.1193 3.4107 5.4728 H 0 0 0 0 0 0 -4.6694 5.4935 5.3843 H 0 0 0 0 0 0 -4.7280 7.9789 5.3953 H 0 0 0 0 0 0 -8.7274 7.9095 3.8125 H 0 0 0 0 0 0 -8.6888 5.4244 3.7930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 19 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02500140 > -24.8142 > 7.14174e-05 > 1 > ZINC02500140-1310 $$$$ ZINC02500140 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.1464 0.8370 -0.3045 C 0 0 0 0 0 0 -0.5105 1.2955 0.9179 N 0 0 0 0 0 0 0.3815 1.3900 2.0811 C 0 0 0 0 0 0 0.5123 2.7811 2.6806 C 0 0 0 0 0 0 0.8408 3.8852 1.8637 C 0 0 0 0 0 0 0.9273 5.1754 2.4210 C 0 0 0 0 0 0 0.6894 5.3671 3.7951 C 0 0 0 0 0 0 0.3705 4.2678 4.6145 C 0 0 0 0 0 0 0.2843 2.9764 4.0601 C 0 0 0 0 0 0 -1.8438 1.5691 0.9622 C 0 0 0 0 0 0 -2.7574 1.1190 -0.0210 C 0 0 0 0 0 0 -4.1265 1.4426 0.0939 C 0 0 0 0 0 0 -4.5823 2.2132 1.1804 C 0 0 0 0 0 0 -3.6248 2.6402 2.1386 C 0 0 0 0 0 0 -3.9534 3.3831 3.2135 N 0 0 0 0 0 0 -5.2617 3.7121 3.3402 C 0 0 0 0 0 0 -6.2283 3.2980 2.3852 C 0 0 0 0 0 0 -5.8827 2.5474 1.3159 N 0 0 0 0 0 0 -7.5351 3.6512 2.5000 O 0 0 0 0 0 0 -5.6331 4.5289 4.5707 C 0 0 0 0 0 0 -6.2603 5.8707 4.2288 C 0 0 0 0 0 0 -5.5300 6.8237 3.4858 C 0 0 0 0 0 0 -6.1135 8.0633 3.1578 C 0 0 0 0 0 0 -7.4256 8.3576 3.5724 C 0 0 0 0 0 0 -8.1548 7.4127 4.3181 C 0 0 0 0 0 0 -7.5749 6.1718 4.6488 C 0 0 0 0 0 0 -7.9847 9.5471 3.2543 F 0 0 0 0 0 0 0.0127 -0.2381 -0.4313 H 0 0 0 0 0 0 1.2175 1.0439 -0.2938 H 0 0 0 0 0 0 -0.2596 1.3425 -1.1815 H 0 0 0 0 0 0 0.0071 0.7074 2.8456 H 0 0 0 0 0 0 1.3845 1.0346 1.8410 H 0 0 0 0 0 0 1.0320 3.7566 0.8078 H 0 0 0 0 0 0 1.1828 6.0215 1.7979 H 0 0 0 0 0 0 0.7622 6.3574 4.2235 H 0 0 0 0 0 0 0.2000 4.4181 5.6718 H 0 0 0 0 0 0 0.0450 2.1439 4.7077 H 0 0 0 0 0 0 -2.4409 0.5197 -0.8631 H 0 0 0 0 0 0 -4.8369 1.1053 -0.6473 H 0 0 0 0 0 0 -7.6628 4.4745 2.9514 H 0 0 0 0 0 0 -6.3168 3.9382 5.1820 H 0 0 0 0 0 0 -4.7500 4.7065 5.1864 H 0 0 0 0 0 0 -4.5197 6.6117 3.1655 H 0 0 0 0 0 0 -5.5589 8.7963 2.5901 H 0 0 0 0 0 0 -9.1594 7.6496 4.6384 H 0 0 0 0 0 0 -8.1477 5.4636 5.2319 H 0 0 0 0 0 0 -2.3342 2.3014 1.9866 N 0 3 0 0 0 0 -1.6899 2.6737 2.6893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 47 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02500140 > 17.9676 > 9.4659e-05 > 1 > ZINC02500140-1311 $$$$ ZINC02500140 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.3122 1.0303 0.2803 C 0 0 0 0 0 0 -0.5659 1.6447 1.2728 N 0 0 0 0 0 0 0.1426 2.3605 2.3445 C 0 0 0 0 0 0 -0.2221 3.8294 2.4993 C 0 0 0 0 0 0 -0.0959 4.7169 1.4085 C 0 0 0 0 0 0 -0.4872 6.0631 1.5447 C 0 0 0 0 0 0 -1.0047 6.5272 2.7690 C 0 0 0 0 0 0 -1.1231 5.6480 3.8613 C 0 0 0 0 0 0 -0.7291 4.3028 3.7295 C 0 0 0 0 0 0 -1.9197 1.5081 1.2185 C 0 0 0 0 0 0 -2.5757 0.4932 0.4750 C 0 0 0 0 0 0 -3.9884 0.4226 0.4655 C 0 0 0 0 0 0 -4.7227 1.3775 1.1990 C 0 0 0 0 0 0 -4.0310 2.3701 1.9245 C 0 0 0 0 0 0 -4.6939 3.3549 2.6549 N 0 0 0 0 0 0 -5.9789 3.3683 2.6612 C 0 0 0 0 0 0 -6.8395 2.3366 1.9245 C 0 0 0 0 0 0 -6.1394 1.4061 1.2430 N 0 0 0 0 0 0 -8.0644 2.3487 1.9487 O 0 0 0 0 0 0 -6.7448 4.4468 3.4280 C 0 0 0 0 0 0 -5.8767 5.5795 3.9668 C 0 0 0 0 0 0 -5.3862 5.5330 5.2905 C 0 0 0 0 0 0 -4.5480 6.5585 5.7706 C 0 0 0 0 0 0 -4.1984 7.6342 4.9335 C 0 0 0 0 0 0 -4.6969 7.6928 3.6191 C 0 0 0 0 0 0 -5.5362 6.6699 3.1359 C 0 0 0 0 0 0 -3.3748 8.6060 5.3886 F 0 0 0 0 0 0 0.5245 -0.0060 0.5460 H 0 0 0 0 0 0 1.2628 1.5592 0.1977 H 0 0 0 0 0 0 -0.1422 1.0484 -0.7110 H 0 0 0 0 0 0 -0.0653 1.8441 3.2829 H 0 0 0 0 0 0 1.2236 2.2993 2.2124 H 0 0 0 0 0 0 0.2966 4.3766 0.4610 H 0 0 0 0 0 0 -0.3900 6.7451 0.7113 H 0 0 0 0 0 0 -1.3048 7.5608 2.8757 H 0 0 0 0 0 0 -1.5153 6.0120 4.8013 H 0 0 0 0 0 0 -0.8289 3.6435 4.5808 H 0 0 0 0 0 0 -2.0175 -0.2434 -0.0849 H 0 0 0 0 0 0 -4.4914 -0.3492 -0.0992 H 0 0 0 0 0 0 -6.6766 0.7132 0.7454 H 0 0 0 0 0 0 -7.5085 4.8734 2.7759 H 0 0 0 0 0 0 -7.2821 3.9760 4.2522 H 0 0 0 0 0 0 -5.6402 4.7089 5.9416 H 0 0 0 0 0 0 -4.1672 6.5238 6.7808 H 0 0 0 0 0 0 -4.4288 8.5242 2.9838 H 0 0 0 0 0 0 -5.9058 6.7239 2.1221 H 0 0 0 0 0 0 -2.6913 2.3816 1.9019 N 0 3 0 0 0 0 -2.2345 3.1476 2.4106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 47 2 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 18 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02500140 > 29.797 > 0.000130516 > 1 > ZINC02500140-1312 $$$$ ZINC02500519 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -0.5357 0.6194 -0.2642 C 0 0 0 0 0 0 -0.9032 1.1359 1.1395 C 0 0 0 0 0 0 -0.7310 2.6729 1.1784 C 0 0 0 0 0 0 -1.3277 3.3046 2.4286 C 0 0 0 0 0 0 -2.3154 2.7237 3.1511 C 0 0 0 0 0 0 -2.8532 3.3899 4.4149 C 0 0 2 0 0 0 -3.9333 3.4749 4.2891 H 0 0 0 0 0 0 -2.3392 4.7519 4.5673 N 0 0 0 0 0 0 -1.2645 5.2174 3.8158 C 0 0 0 0 0 0 -0.7873 4.5349 2.8264 N 0 0 0 0 0 0 -0.7527 6.4454 4.2033 N 0 0 0 0 0 0 0.2950 7.2453 3.7610 C 0 0 0 0 0 0 1.1876 7.0469 2.7821 N 0 0 0 0 0 0 1.9571 8.1890 2.8414 C 0 0 0 0 0 0 3.0694 8.6278 2.0922 C 0 0 0 0 0 0 3.6723 9.8737 2.3814 C 0 0 0 0 0 0 3.1715 10.6924 3.4199 C 0 0 0 0 0 0 2.0603 10.2710 4.1802 C 0 0 0 0 0 0 1.4782 9.0296 3.8742 C 0 0 0 0 0 0 0.3957 8.4092 4.4704 O 0 0 0 0 0 0 -2.5795 2.5778 5.6745 C 0 0 0 0 0 0 -1.2630 2.4594 6.1717 C 0 0 0 0 0 0 -1.0085 1.7120 7.3377 C 0 0 0 0 0 0 -2.0693 1.0775 8.0122 C 0 0 0 0 0 0 -3.3835 1.1888 7.5183 C 0 0 0 0 0 0 -3.6381 1.9375 6.3526 C 0 0 0 0 0 0 -2.9378 1.4557 2.6971 C 0 0 0 0 0 0 -3.9134 0.9419 3.2466 O 0 0 0 0 0 0 -2.3822 0.7863 1.4335 C 0 0 0 0 0 0 0.0404 0.4635 2.1634 C 0 0 0 0 0 0 -0.6456 -0.4636 -0.3323 H 0 0 0 0 0 0 0.4972 0.8609 -0.5188 H 0 0 0 0 0 0 -1.1713 1.0607 -1.0331 H 0 0 0 0 0 0 0.3239 2.9435 1.1050 H 0 0 0 0 0 0 -1.2232 3.1330 0.3205 H 0 0 0 0 0 0 -2.6999 5.1966 5.3961 H 0 0 0 0 0 0 -1.1856 6.9396 4.9616 H 0 0 0 0 0 0 3.4472 7.9982 1.3006 H 0 0 0 0 0 0 4.5248 10.2029 1.8022 H 0 0 0 0 0 0 3.6427 11.6437 3.6304 H 0 0 0 0 0 0 1.6623 10.8806 4.9771 H 0 0 0 0 0 0 -0.4459 2.9407 5.6515 H 0 0 0 0 0 0 0.0013 1.6225 7.7113 H 0 0 0 0 0 0 -1.8743 0.4998 8.9041 H 0 0 0 0 0 0 -4.1965 0.6936 8.0291 H 0 0 0 0 0 0 -4.6471 2.0043 5.9711 H 0 0 0 0 0 0 -3.0112 1.1021 0.6013 H 0 0 0 0 0 0 -2.5069 -0.2928 1.5256 H 0 0 0 0 0 0 1.0853 0.6842 1.9413 H 0 0 0 0 0 0 -0.1434 0.7990 3.1847 H 0 0 0 0 0 0 -0.0718 -0.6213 2.1547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02500519 > 6_R_8_5_21_7 > 15.3506 > 5.75954e-05 > 1 > 6_R_8_5_21_7 > 6_R_8_5_21_7 > ZINC02500519-1313 $$$$ ZINC02501965 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.0950 -0.4587 0.0558 C 0 0 0 0 0 0 0.2208 0.2431 0.1735 C 0 0 0 0 0 0 1.4860 -0.2952 0.2483 C 0 0 0 0 0 0 2.5046 0.6959 0.3498 C 0 0 0 0 0 0 2.0368 1.9876 0.3483 C 0 0 0 0 0 0 0.2874 1.9888 0.2399 S 0 0 0 0 0 0 2.7370 3.2919 0.4591 C 0 0 0 0 0 0 3.8861 3.3237 0.8992 O 0 0 0 0 0 0 2.0621 4.3722 0.0216 N 0 0 0 0 0 0 2.4476 5.7407 0.0020 C 0 0 0 0 0 0 1.4210 6.6952 -0.1668 C 0 0 0 0 0 0 1.7212 8.0704 -0.2131 C 0 0 0 0 0 0 3.0546 8.5050 -0.0983 C 0 0 0 0 0 0 4.0868 7.5614 0.0587 C 0 0 0 0 0 0 3.7883 6.1857 0.1053 C 0 0 0 0 0 0 3.8286 0.2451 0.4422 N 0 0 0 0 0 0 4.1683 -1.0728 0.9504 C 0 0 2 0 0 0 3.1295 -2.0156 0.5048 N 0 0 0 0 0 0 1.8426 -1.7485 0.2212 C 0 0 0 0 0 0 1.0411 -2.6466 -0.0342 O 0 0 0 0 0 0 4.1605 -1.0572 2.4895 C 0 0 0 0 0 0 5.5183 -1.4632 0.4113 C 0 0 0 0 0 0 5.8252 -2.4620 -0.4831 C 0 0 0 0 0 0 7.2159 -2.5497 -0.7870 C 0 0 0 0 0 0 7.9632 -1.6105 -0.1284 C 0 0 0 0 0 0 6.9666 -0.5920 0.8726 S 0 0 0 0 0 0 -1.9260 0.2469 0.0623 H 0 0 0 0 0 0 -1.1473 -1.0297 -0.8717 H 0 0 0 0 0 0 -1.2396 -1.1538 0.8835 H 0 0 0 0 0 0 1.1228 4.1816 -0.2869 H 0 0 0 0 0 0 0.3908 6.3830 -0.2565 H 0 0 0 0 0 0 0.9276 8.7929 -0.3369 H 0 0 0 0 0 0 3.2867 9.5598 -0.1337 H 0 0 0 0 0 0 5.1125 7.8902 0.1413 H 0 0 0 0 0 0 4.6082 5.4919 0.2132 H 0 0 0 0 0 0 4.5277 0.9706 0.5711 H 0 0 0 0 0 0 3.3854 -2.9883 0.4786 H 0 0 0 0 0 0 4.4326 -2.0324 2.8946 H 0 0 0 0 0 0 4.8680 -0.3303 2.8893 H 0 0 0 0 0 0 3.1785 -0.7985 2.8873 H 0 0 0 0 0 0 5.1053 -3.1264 -0.9373 H 0 0 0 0 0 0 7.6109 -3.2852 -1.4735 H 0 0 0 0 0 0 9.0302 -1.4444 -0.1746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 19 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 M END > ZINC02501965 > 17_S_18_16_22_21 > 0.56254 > 0.000157559 > 1 > 17_S_18_16_22_21 > 17_S_18_16_22_21 > ZINC02501965-1314 $$$$ ZINC02502470 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 0.4462 0.8045 0.3583 C 0 0 0 0 0 0 0.7961 2.1195 -0.0306 C 0 0 0 0 0 0 -0.1850 3.0022 -0.5323 C 0 0 0 0 0 0 -1.5051 2.5330 -0.6337 C 0 0 0 0 0 0 -1.8605 1.2376 -0.2593 C 0 0 0 0 0 0 -0.8874 0.3514 0.2478 C 0 0 0 0 0 0 -3.2434 0.9757 -0.4436 N 0 0 0 0 0 0 -3.9735 2.0555 -0.9389 C 0 0 0 0 0 0 -5.1883 2.1070 -1.1280 O 0 0 0 0 0 0 -2.8638 3.4511 -1.2110 S 0 0 0 0 0 0 -3.8618 -0.3282 -0.2151 C 0 0 0 0 0 0 -4.2116 -0.4822 1.2590 C 0 0 0 0 0 0 -3.5007 -1.1812 1.9773 O 0 0 0 0 0 0 -5.2977 0.1974 1.6651 N 0 0 0 0 0 0 -5.8386 0.3375 2.9713 C 0 0 0 0 0 0 -5.6491 -0.6442 3.9827 C 0 0 0 0 0 0 -6.2196 -0.4876 5.2627 C 0 0 0 0 0 0 -6.9892 0.6571 5.5201 C 0 0 0 0 0 0 -7.1827 1.6126 4.5227 C 0 0 0 0 0 0 -6.6269 1.4914 3.2310 C 0 0 0 0 0 0 -6.9093 2.5455 2.3234 C 0 0 0 0 0 0 -7.7076 3.6501 2.7018 C 0 0 0 0 0 0 -8.2474 3.7346 4.0020 C 0 0 0 0 0 0 -7.9722 2.6979 4.9089 C 0 0 0 0 0 0 -8.3764 2.4701 6.3480 C 0 0 0 0 0 0 -7.7313 1.1314 6.7492 C 0 0 0 0 0 0 1.2051 0.1410 0.7489 H 0 0 0 0 0 0 1.8200 2.4524 0.0619 H 0 0 0 0 0 0 0.0692 4.0100 -0.8272 H 0 0 0 0 0 0 -1.1455 -0.6506 0.5610 H 0 0 0 0 0 0 -4.7595 -0.4543 -0.8227 H 0 0 0 0 0 0 -3.1813 -1.1241 -0.5172 H 0 0 0 0 0 0 -5.7386 0.7739 0.9616 H 0 0 0 0 0 0 -5.0714 -1.5361 3.7918 H 0 0 0 0 0 0 -6.0688 -1.2365 6.0262 H 0 0 0 0 0 0 -6.5127 2.5262 1.3192 H 0 0 0 0 0 0 -7.9037 4.4370 1.9878 H 0 0 0 0 0 0 -8.8568 4.5775 4.2934 H 0 0 0 0 0 0 -8.0157 3.2896 6.9702 H 0 0 0 0 0 0 -9.4631 2.4295 6.4276 H 0 0 0 0 0 0 -7.0352 1.2563 7.5791 H 0 0 0 0 0 0 -8.4830 0.3962 7.0374 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02502470 > 26.5025 > 0.000163933 > 1 > ZINC02502470-1315 $$$$ ZINC02503071 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.8904 3.1816 1.6932 C 0 0 0 0 0 0 -0.7991 2.9373 0.6823 C 0 0 0 0 0 0 -1.0294 2.8585 -0.6701 C 0 0 0 0 0 0 0.4424 2.5689 -1.5532 S 0 0 0 0 0 0 1.4062 2.5492 -0.0905 C 0 0 0 0 0 0 0.5921 2.7596 1.0012 C 0 0 0 0 0 0 1.0099 2.8118 2.3656 C 0 0 0 0 0 0 1.3588 2.8524 3.4683 N 0 0 0 0 0 0 2.7535 2.3548 -0.0498 N 0 0 0 0 0 0 3.6314 2.1428 -1.0480 C 0 0 0 0 0 0 3.3394 2.0863 -2.2414 O 0 0 0 0 0 0 5.0976 1.9630 -0.6219 C 0 0 2 0 0 0 5.2211 0.7476 0.2871 C 0 0 0 0 0 0 5.3084 -0.5543 -0.2514 C 0 0 0 0 0 0 5.4045 -1.6664 0.6073 C 0 0 0 0 0 0 5.4135 -1.4799 2.0033 C 0 0 0 0 0 0 5.3297 -0.1811 2.5419 C 0 0 0 0 0 0 5.2391 0.9353 1.6887 C 0 0 0 0 0 0 5.1517 2.1931 2.2367 O 0 0 0 0 0 0 5.5815 3.2676 1.4945 C 0 0 0 0 0 0 5.5845 3.2231 0.0810 C 0 0 0 0 0 0 6.0270 4.3408 -0.6590 C 0 0 0 0 0 0 6.4570 5.5028 0.0104 C 0 0 0 0 0 0 6.4456 5.5501 1.4180 C 0 0 0 0 0 0 6.0072 4.4344 2.1576 C 0 0 0 0 0 0 -2.3260 2.9880 -1.4015 C 0 0 0 0 0 0 -1.7054 4.0941 2.2608 H 0 0 0 0 0 0 -2.8714 3.2872 1.2309 H 0 0 0 0 0 0 -1.9602 2.3588 2.4053 H 0 0 0 0 0 0 3.1834 2.3679 0.8654 H 0 0 0 0 0 0 5.7102 1.7992 -1.5095 H 0 0 0 0 0 0 5.2933 -0.7029 -1.3221 H 0 0 0 0 0 0 5.4683 -2.6634 0.1949 H 0 0 0 0 0 0 5.4851 -2.3330 2.6623 H 0 0 0 0 0 0 5.3366 -0.0381 3.6127 H 0 0 0 0 0 0 6.0296 4.3121 -1.7397 H 0 0 0 0 0 0 6.7929 6.3596 -0.5563 H 0 0 0 0 0 0 6.7734 6.4422 1.9318 H 0 0 0 0 0 0 5.9986 4.4707 3.2374 H 0 0 0 0 0 0 -2.1851 2.8777 -2.4772 H 0 0 0 0 0 0 -3.0323 2.2225 -1.0797 H 0 0 0 0 0 0 -2.7766 3.9648 -1.2247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 3 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02503071 > 12_ANS_10_13_21_31 > 23.4749 > 0.000126413 > 1 > 12_ANS_10_13_21_31 > 12_ANS_10_13_21_31 > ZINC02503071-1316 $$$$ ZINC02503081 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 2.3288 7.2822 0.3589 C 0 0 0 0 0 0 3.6555 7.7418 0.3797 C 0 0 0 0 0 0 4.7099 6.8195 0.2607 C 0 0 0 0 0 0 4.4678 5.4391 0.1234 C 0 0 0 0 0 0 3.1260 4.9721 0.1050 C 0 0 0 0 0 0 2.0644 5.9072 0.2212 C 0 0 0 0 0 0 2.9168 3.5737 -0.0438 C 0 0 0 0 0 0 4.0447 2.7347 -0.1637 C 0 0 0 0 0 0 5.3330 3.2907 -0.1275 C 0 0 0 0 0 0 5.5257 4.6148 0.0062 N 0 0 0 0 0 0 6.5534 2.4625 -0.2353 C 0 0 0 0 0 0 6.5608 1.2753 -1.0209 C 0 0 0 0 0 0 7.7141 0.4638 -1.1270 C 0 0 0 0 0 0 8.8609 0.8661 -0.4283 C 0 0 0 0 0 0 8.8727 2.0122 0.3362 C 0 0 0 0 0 0 7.7388 2.8305 0.4534 C 0 0 0 0 0 0 10.0967 2.1688 0.9010 O 0 0 0 0 0 0 10.8645 1.0776 0.4622 C 0 0 0 0 0 0 10.0761 0.2658 -0.3703 O 0 0 0 0 0 0 1.5574 2.9382 -0.0652 C 0 0 0 0 0 0 0.6865 3.2170 0.7558 O 0 0 0 0 0 0 1.3863 2.0706 -1.0692 N 0 0 0 0 0 0 0.2729 1.1453 -1.2412 C 0 0 0 0 0 0 0.1555 0.1363 -0.1404 C 0 0 0 0 0 0 -0.4267 0.2899 1.0927 C 0 0 0 0 0 0 -0.3526 -0.8827 1.8998 C 0 0 0 0 0 0 0.2848 -1.9192 1.2703 C 0 0 0 0 0 0 0.8109 -1.4707 -0.3284 S 0 0 0 0 0 0 1.5106 7.9839 0.4524 H 0 0 0 0 0 0 3.8648 8.7966 0.4869 H 0 0 0 0 0 0 5.7321 7.1642 0.2742 H 0 0 0 0 0 0 1.0316 5.5925 0.2135 H 0 0 0 0 0 0 3.9217 1.6629 -0.2268 H 0 0 0 0 0 0 5.6729 0.9858 -1.5617 H 0 0 0 0 0 0 7.7180 -0.4345 -1.7262 H 0 0 0 0 0 0 7.7703 3.7244 1.0588 H 0 0 0 0 0 0 11.7303 1.4402 -0.0933 H 0 0 0 0 0 0 11.2039 0.4999 1.3227 H 0 0 0 0 0 0 2.1717 1.9743 -1.6922 H 0 0 0 0 0 0 0.3865 0.6383 -2.1997 H 0 0 0 0 0 0 -0.6522 1.7201 -1.3090 H 0 0 0 0 0 0 -0.8916 1.2015 1.4422 H 0 0 0 0 0 0 -0.7620 -0.9196 2.8993 H 0 0 0 0 0 0 0.4807 -2.9134 1.6458 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 M END > ZINC02503081 > -34.635 > 0.000132193 > 1 > ZINC02503081-1317 $$$$ ZINC02503088 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.2182 1.1802 -2.8667 C 0 0 0 0 0 0 0.5311 1.8883 -1.5824 C 0 0 0 0 0 0 0.3393 1.4332 -0.2943 C 0 0 0 0 0 0 0.8573 2.6152 0.8911 S 0 0 0 0 0 0 1.3141 3.6815 -0.4320 C 0 0 0 0 0 0 1.0877 3.1718 -1.6421 N 0 0 0 0 0 0 1.8735 4.9700 -0.3466 N 0 0 0 0 0 0 2.1834 5.6730 0.7543 C 0 0 0 0 0 0 2.0148 5.2728 1.9057 O 0 0 0 0 0 0 2.7874 7.0674 0.5246 C 0 0 2 0 0 0 1.7948 7.9458 -0.2241 C 0 0 0 0 0 0 0.7303 8.5754 0.4567 C 0 0 0 0 0 0 -0.1853 9.3756 -0.2536 C 0 0 0 0 0 0 -0.0385 9.5488 -1.6434 C 0 0 0 0 0 0 1.0252 8.9242 -2.3233 C 0 0 0 0 0 0 1.9469 8.1263 -1.6184 C 0 0 0 0 0 0 2.9727 7.5231 -2.3068 O 0 0 0 0 0 0 4.1190 7.1839 -1.6280 C 0 0 0 0 0 0 4.1013 6.9451 -0.2342 C 0 0 0 0 0 0 5.2934 6.5957 0.4367 C 0 0 0 0 0 0 6.4979 6.4760 -0.2829 C 0 0 0 0 0 0 6.5139 6.7060 -1.6722 C 0 0 0 0 0 0 5.3261 7.0582 -2.3422 C 0 0 0 0 0 0 -0.2121 0.1576 0.1702 C 0 0 0 0 0 0 -0.5961 -0.7196 -0.6045 O 0 0 0 0 0 0 -0.2555 0.0440 1.5089 O 0 0 0 0 0 0 -0.7679 -1.1427 2.0876 C 0 0 0 0 0 0 -0.8436 0.9436 -2.9361 H 0 0 0 0 0 0 0.4770 1.7855 -3.7358 H 0 0 0 0 0 0 0.7703 0.2434 -2.9432 H 0 0 0 0 0 0 2.0651 5.4204 -1.2282 H 0 0 0 0 0 0 2.9915 7.5280 1.4923 H 0 0 0 0 0 0 0.6097 8.4404 1.5225 H 0 0 0 0 0 0 -1.0019 9.8548 0.2675 H 0 0 0 0 0 0 -0.7416 10.1613 -2.1891 H 0 0 0 0 0 0 1.1376 9.0582 -3.3893 H 0 0 0 0 0 0 5.2850 6.4120 1.5020 H 0 0 0 0 0 0 7.4096 6.2053 0.2306 H 0 0 0 0 0 0 7.4374 6.6127 -2.2250 H 0 0 0 0 0 0 5.3393 7.2353 -3.4078 H 0 0 0 0 0 0 -0.7321 -1.0712 3.1744 H 0 0 0 0 0 0 -1.8047 -1.3037 1.7897 H 0 0 0 0 0 0 -0.1793 -2.0089 1.7825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02503088 > 10_ANS_8_11_19_32 > -12.7175 > 5.70203e-05 > 1 > 10_ANS_8_11_19_32 > 10_ANS_8_11_19_32 > ZINC02503088-1318 $$$$ ZINC02503188 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 2.4842 -6.2550 0.6366 C 0 0 0 0 0 0 3.1911 -4.9558 0.4453 C 0 0 0 0 0 0 4.5280 -4.7474 0.2241 C 0 0 0 0 0 0 4.8636 -3.3681 0.0858 C 0 0 0 0 0 0 3.7830 -2.5295 0.2020 C 0 0 0 0 0 0 2.3192 -3.4450 0.4874 S 0 0 0 0 0 0 3.7537 -1.0662 0.1146 C 0 0 0 0 0 0 2.5834 -0.3079 0.2840 C 0 0 0 0 0 0 2.6448 1.0994 0.1934 C 0 0 0 0 0 0 3.9037 1.7065 -0.0716 C 0 0 0 0 0 0 4.0775 3.1100 -0.1969 C 0 0 0 0 0 0 5.3451 3.6573 -0.4674 C 0 0 0 0 0 0 6.4554 2.8116 -0.6196 C 0 0 0 0 0 0 6.2877 1.4209 -0.5017 C 0 0 0 0 0 0 5.0283 0.8520 -0.2304 C 0 0 0 0 0 0 4.9406 -0.4883 -0.1417 N 0 0 0 0 0 0 1.3783 1.8806 0.3935 C 0 0 0 0 0 0 1.3356 2.8629 1.1332 O 0 0 0 0 0 0 0.3489 1.4009 -0.3158 N 0 0 0 0 0 0 -0.9830 1.8528 -0.3705 C 0 0 0 0 0 0 -1.5399 2.9577 0.3321 C 0 0 0 0 0 0 -2.8447 2.9543 -0.0717 C 0 0 0 0 0 0 -3.0642 1.9348 -0.9443 O 0 0 0 0 0 0 -1.8664 1.2348 -1.1290 N 0 0 0 0 0 0 -4.0134 3.8181 0.2519 C 0 0 0 0 0 0 1.7178 -6.3940 -0.1262 H 0 0 0 0 0 0 3.1766 -7.0948 0.5742 H 0 0 0 0 0 0 1.9994 -6.2910 1.6124 H 0 0 0 0 0 0 5.2733 -5.5268 0.1566 H 0 0 0 0 0 0 5.8742 -3.0305 -0.0926 H 0 0 0 0 0 0 1.6508 -0.7997 0.5190 H 0 0 0 0 0 0 3.2514 3.7958 -0.0842 H 0 0 0 0 0 0 5.4646 4.7291 -0.5550 H 0 0 0 0 0 0 7.4317 3.2265 -0.8262 H 0 0 0 0 0 0 7.1352 0.7641 -0.6196 H 0 0 0 0 0 0 0.5579 0.6018 -0.8909 H 0 0 0 0 0 0 -1.0628 3.6408 1.0194 H 0 0 0 0 0 0 -4.4005 4.2937 -0.6491 H 0 0 0 0 0 0 -4.8159 3.2284 0.6947 H 0 0 0 0 0 0 -3.7374 4.6010 0.9579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC02503188 > -52.3806 > 0.000138827 > 1 > ZINC02503188-1319 $$$$ ZINC02504173 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -9.1640 9.6672 1.2349 C 0 0 0 0 0 0 -7.7468 9.1096 1.2495 C 0 0 0 0 0 0 -7.3906 7.9004 0.6163 C 0 0 0 0 0 0 -6.1336 7.4362 0.6429 N 0 0 0 0 0 0 -5.2423 8.1683 1.3015 C 0 0 0 0 0 0 -5.4582 9.3080 1.9341 N 0 0 0 0 0 0 -7.8711 11.1678 2.5132 H 0 0 0 0 0 0 -6.7050 9.7816 1.9117 C 0 0 0 0 0 0 -6.9578 10.9489 2.5602 O 0 0 0 0 0 0 -3.5718 7.5670 1.3600 S 0 0 0 0 0 0 -3.7245 6.0037 0.4408 C 0 0 0 0 0 0 -2.4213 5.2032 0.3146 C 0 0 0 0 0 0 -1.3545 5.8160 0.3941 O 0 0 0 0 0 0 -2.4839 3.8657 0.0598 N 0 0 0 0 0 0 -1.3714 3.0016 0.3313 C 0 0 0 0 0 0 -0.0959 3.2511 -0.2327 C 0 0 0 0 0 0 0.9957 2.4101 0.0587 C 0 0 0 0 0 0 0.8264 1.3065 0.9151 C 0 0 0 0 0 0 -0.4380 1.0400 1.4726 C 0 0 0 0 0 0 -1.5315 1.8760 1.1756 C 0 0 0 0 0 0 -3.1073 1.4926 1.8624 S 0 0 0 0 0 0 -4.1312 2.0907 0.5650 C 0 0 0 0 0 0 -3.7133 3.1862 -0.2262 C 0 0 0 0 0 0 -4.5226 3.5870 -1.3178 C 0 0 0 0 0 0 -5.7472 2.9412 -1.5763 C 0 0 0 0 0 0 -6.1710 1.8793 -0.7555 C 0 0 0 0 0 0 -5.3595 1.4509 0.3117 C 0 0 0 0 0 0 -8.3892 7.0387 -0.1309 C 0 0 0 0 0 0 -9.1587 10.7145 0.9303 H 0 0 0 0 0 0 -9.8190 9.1384 0.5438 H 0 0 0 0 0 0 -9.6046 9.5986 2.2303 H 0 0 0 0 0 0 -4.0917 6.2357 -0.5578 H 0 0 0 0 0 0 -4.4786 5.4031 0.9496 H 0 0 0 0 0 0 0.0565 4.0995 -0.8849 H 0 0 0 0 0 0 1.9654 2.6184 -0.3705 H 0 0 0 0 0 0 1.6643 0.6637 1.1432 H 0 0 0 0 0 0 -0.5722 0.1891 2.1243 H 0 0 0 0 0 0 -4.2093 4.3916 -1.9675 H 0 0 0 0 0 0 -6.3606 3.2585 -2.4077 H 0 0 0 0 0 0 -7.1095 1.3814 -0.9528 H 0 0 0 0 0 0 -5.6708 0.6206 0.9290 H 0 0 0 0 0 0 -8.7771 7.5732 -0.9977 H 0 0 0 0 0 0 -7.9285 6.1149 -0.4832 H 0 0 0 0 0 0 -9.2216 6.7702 0.5192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 28 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02504173 > -94.042 > 9.61119e-05 > 1 > ZINC02504173-1320 $$$$ ZINC02519867 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.1074 0.0093 0.4954 C 0 0 0 0 0 0 0.0800 0.9755 0.3712 O 0 0 0 0 0 0 -0.8036 0.8602 -0.6313 C 0 0 0 0 0 0 -0.8035 -0.0482 -1.4620 O 0 0 0 0 0 0 -1.8232 1.9336 -0.5964 C 0 0 0 0 0 0 -2.6643 2.3220 0.5023 C 0 0 0 0 0 0 -3.5631 3.3040 0.1022 C 0 0 0 0 0 0 -3.3488 3.6011 -1.2461 N 0 0 0 0 0 0 -2.2560 2.8174 -1.6553 C 0 0 0 0 0 0 -1.6994 2.9516 -2.9771 C 0 0 0 0 0 0 -0.5131 2.3187 -3.4300 C 0 0 0 0 0 0 -0.0661 2.4988 -4.7533 C 0 0 0 0 0 0 -0.7827 3.3230 -5.6373 C 0 0 0 0 0 0 -1.9359 3.9881 -5.1868 C 0 0 0 0 0 0 -2.3830 3.8159 -3.8597 C 0 0 0 0 0 0 -3.5045 4.5333 -3.4238 C 0 0 0 0 0 0 -4.0099 4.4869 -2.1104 C 0 0 0 0 0 0 -4.6806 3.9782 0.8278 C 0 0 0 0 0 0 -5.7740 4.1333 0.2872 O 0 0 0 0 0 0 -4.3900 4.4410 2.0527 N 0 0 0 0 0 0 -5.2243 5.1231 2.9787 C 0 0 0 0 0 0 -4.8840 5.0283 4.3453 C 0 0 0 0 0 0 -5.6515 5.6949 5.3203 C 0 0 0 0 0 0 -6.7609 6.4708 4.9337 C 0 0 0 0 0 0 -7.1001 6.5831 3.5729 C 0 0 0 0 0 0 -6.3346 5.9161 2.5971 C 0 0 0 0 0 0 -8.1602 7.3394 3.2034 F 0 0 0 0 0 0 -2.6619 1.7335 1.8653 C 0 0 0 0 0 0 -2.7154 2.4162 2.8895 O 0 0 0 0 0 0 -2.5824 0.3973 1.8487 O 0 0 0 0 0 0 -2.5700 -0.3121 3.0738 C 0 0 0 0 0 0 1.7393 0.2463 1.3510 H 0 0 0 0 0 0 0.6873 -0.9860 0.6460 H 0 0 0 0 0 0 1.7338 -0.0087 -0.3975 H 0 0 0 0 0 0 0.1131 1.7104 -2.8083 H 0 0 0 0 0 0 0.8348 2.0050 -5.0877 H 0 0 0 0 0 0 -0.4390 3.4592 -6.6525 H 0 0 0 0 0 0 -2.4686 4.6401 -5.8636 H 0 0 0 0 0 0 -4.0021 5.1911 -4.1209 H 0 0 0 0 0 0 -4.8544 5.0688 -1.7731 H 0 0 0 0 0 0 -3.4960 4.1256 2.4074 H 0 0 0 0 0 0 -4.0350 4.4353 4.6567 H 0 0 0 0 0 0 -5.3890 5.6120 6.3648 H 0 0 0 0 0 0 -7.3529 6.9855 5.6761 H 0 0 0 0 0 0 -6.6154 6.0339 1.5614 H 0 0 0 0 0 0 -2.5051 -1.3830 2.8817 H 0 0 0 0 0 0 -1.7123 -0.0217 3.6820 H 0 0 0 0 0 0 -3.4813 -0.1219 3.6423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC02519867 > 14.3852 > 5.86533e-05 > 1 > ZINC02519867-1321 $$$$ ZINC02523152 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -4.1153 3.4944 3.7133 C 0 0 0 0 0 0 -4.0539 3.8747 2.3106 N 0 0 0 0 0 0 -4.8180 4.7546 1.6239 C 0 0 0 0 0 0 -4.4919 4.8177 0.3281 N 0 0 0 0 0 0 -3.4386 3.9520 0.1563 N 0 0 0 0 0 0 -3.2146 3.4226 1.3589 C 0 0 0 0 0 0 -1.9594 2.2366 1.7089 S 0 0 0 0 0 0 -1.1268 2.2198 0.0919 C 0 0 0 0 0 0 -0.0149 1.2217 0.1020 C 0 0 0 0 0 0 1.2811 1.5259 0.2356 N 0 0 0 0 0 0 1.9649 0.3133 0.2025 N 0 0 0 0 0 0 1.0327 -0.6326 0.0533 C 0 0 0 0 0 0 -0.1963 -0.1029 -0.0160 N 0 0 0 0 0 0 -1.4164 -0.7896 -0.1729 C 0 0 0 0 0 0 -2.0583 -1.3509 0.9504 C 0 0 0 0 0 0 -3.2851 -2.0248 0.7945 C 0 0 0 0 0 0 -3.8698 -2.1382 -0.4824 C 0 0 0 0 0 0 -3.2276 -1.5786 -1.6046 C 0 0 0 0 0 0 -2.0006 -0.9041 -1.4515 C 0 0 0 0 0 0 1.3841 -2.4051 -0.0493 S 0 0 0 0 0 0 -5.8985 5.5599 2.1890 C 0 0 0 0 0 0 -7.1527 5.6016 1.5427 C 0 0 0 0 0 0 -8.2048 6.3695 2.0796 C 0 0 0 0 0 0 -8.0066 7.1036 3.2650 C 0 0 0 0 0 0 -6.7554 7.0733 3.9106 C 0 0 0 0 0 0 -5.7036 6.3052 3.3730 C 0 0 0 0 0 0 -3.4015 4.0874 4.2850 H 0 0 0 0 0 0 -5.1185 3.6544 4.1083 H 0 0 0 0 0 0 -3.8732 2.4377 3.8286 H 0 0 0 0 0 0 -0.7227 3.2091 -0.1258 H 0 0 0 0 0 0 -1.8328 1.9703 -0.7005 H 0 0 0 0 0 0 -1.6137 -1.2610 1.9314 H 0 0 0 0 0 0 -3.7775 -2.4546 1.6548 H 0 0 0 0 0 0 -4.8110 -2.6561 -0.6014 H 0 0 0 0 0 0 -3.6761 -1.6675 -2.5837 H 0 0 0 0 0 0 -1.5108 -0.4780 -2.3155 H 0 0 0 0 0 0 2.7056 -2.2564 0.0758 H 0 0 0 0 0 0 -7.3042 5.0432 0.6294 H 0 0 0 0 0 0 -9.1622 6.3978 1.5793 H 0 0 0 0 0 0 -8.8129 7.6951 3.6751 H 0 0 0 0 0 0 -6.6013 7.6439 4.8153 H 0 0 0 0 0 0 -4.7429 6.2965 3.8667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02523152 > 14.5236 > 0.000105029 > 1 > ZINC02523152-1322 $$$$ ZINC02524287 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.6919 2.5547 3.3155 C 0 0 0 0 0 0 0.6525 2.5489 1.8963 O 0 0 0 0 0 0 1.0668 1.4116 1.2388 C 0 0 0 0 0 0 1.0127 1.4318 -0.1678 C 0 0 0 0 0 0 1.4156 0.3158 -0.9258 C 0 0 0 0 0 0 1.8809 -0.8541 -0.2805 C 0 0 0 0 0 0 1.9427 -0.8749 1.1283 C 0 0 0 0 0 0 1.5389 0.2429 1.8839 C 0 0 0 0 0 0 2.3172 -2.0217 -0.9640 N 0 0 0 0 0 0 2.2167 -2.3653 -2.2602 C 0 0 0 0 0 0 1.6879 -1.6784 -3.1311 O 0 0 0 0 0 0 2.8087 -3.7222 -2.6363 C 0 0 0 0 0 0 3.2524 -4.3878 -1.4558 O 0 0 0 0 0 0 3.8253 -5.6208 -1.6272 C 0 0 0 0 0 0 3.9618 -6.2109 -2.8526 N 0 0 0 0 0 0 4.5460 -7.3406 -2.4645 C 0 0 0 0 0 0 4.7453 -7.3983 -1.1408 N 0 0 0 0 0 0 4.2473 -6.2829 -0.5567 N 0 0 0 0 0 0 5.2770 -8.5226 -0.4637 C 0 0 0 0 0 0 4.5889 -8.9936 0.6767 C 0 0 0 0 0 0 5.0597 -10.1137 1.3882 C 0 0 0 0 0 0 6.2314 -10.7693 0.9677 C 0 0 0 0 0 0 6.9334 -10.2970 -0.1575 C 0 0 0 0 0 0 6.4696 -9.1755 -0.8742 C 0 0 0 0 0 0 7.5129 -8.5703 -2.3524 Br 0 0 0 0 0 0 0.0479 1.7809 3.7354 H 0 0 0 0 0 0 1.7089 2.4207 3.6865 H 0 0 0 0 0 0 0.3323 3.5164 3.6811 H 0 0 0 0 0 0 0.6582 2.3177 -0.6736 H 0 0 0 0 0 0 1.3610 0.3898 -2.0010 H 0 0 0 0 0 0 2.2989 -1.7530 1.6467 H 0 0 0 0 0 0 1.6018 0.1778 2.9589 H 0 0 0 0 0 0 2.7506 -2.7397 -0.4012 H 0 0 0 0 0 0 2.0455 -4.3112 -3.1476 H 0 0 0 0 0 0 3.6386 -3.5635 -3.3268 H 0 0 0 0 0 0 4.8115 -8.1314 -3.1518 H 0 0 0 0 0 0 3.6899 -8.4907 1.0044 H 0 0 0 0 0 0 4.5224 -10.4668 2.2573 H 0 0 0 0 0 0 6.5975 -11.6279 1.5130 H 0 0 0 0 0 0 7.8418 -10.7909 -0.4705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC02524287 > -2.33897 > 0.000138025 > 1 > ZINC02524287-1323 $$$$ ZINC02532672 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 6.0166 7.1902 1.1810 C 0 0 0 0 0 0 5.0239 6.4744 0.2731 C 0 0 0 0 0 0 5.2968 5.3388 -0.1060 O 0 0 0 0 0 0 3.8214 7.2298 -0.0649 C 0 0 0 0 0 0 3.4672 8.5442 0.3180 C 0 0 0 0 0 0 2.2518 8.8848 -0.2154 C 0 0 0 0 0 0 1.7941 7.7734 -0.9388 N 0 0 0 0 0 0 2.7816 6.7576 -0.8409 C 0 0 0 0 0 0 2.5159 5.5429 -1.5178 C 0 0 0 0 0 0 1.3440 5.4196 -2.2178 C 0 0 0 0 0 0 0.4219 6.4295 -2.2891 N 0 0 0 0 0 0 0.6550 7.5459 -1.6664 C 0 0 0 0 0 0 0.9768 4.2026 -2.9512 C 0 0 0 0 0 0 -0.1661 3.9568 -3.6726 C 0 0 0 0 0 0 -0.1991 2.6577 -4.2622 C 0 0 0 0 0 0 0.9221 1.9202 -3.9852 C 0 0 0 0 0 0 2.0424 2.8127 -2.9907 S 0 0 0 0 0 0 1.4442 10.1115 -0.0866 C 0 0 0 0 0 0 0.2184 10.0597 -0.0864 O 0 0 0 0 0 0 2.1621 11.2443 -0.0479 N 0 0 0 0 0 0 1.7174 12.5869 0.0963 C 0 0 0 0 0 0 0.4559 12.9412 0.6340 C 0 0 0 0 0 0 0.0943 14.2960 0.7654 C 0 0 0 0 0 0 0.9880 15.3086 0.3699 C 0 0 0 0 0 0 2.2478 14.9647 -0.1546 C 0 0 0 0 0 0 2.6114 13.6105 -0.2866 C 0 0 0 0 0 0 5.5456 7.4521 2.1279 H 0 0 0 0 0 0 6.8671 6.5411 1.3900 H 0 0 0 0 0 0 6.3865 8.0958 0.7019 H 0 0 0 0 0 0 4.0786 9.1711 0.9522 H 0 0 0 0 0 0 3.2428 4.7396 -1.4665 H 0 0 0 0 0 0 -0.0648 8.3526 -1.7290 H 0 0 0 0 0 0 -0.9703 4.6686 -3.7902 H 0 0 0 0 0 0 -1.0337 2.3184 -4.8589 H 0 0 0 0 0 0 1.1615 0.9144 -4.2989 H 0 0 0 0 0 0 3.1498 11.1244 -0.1926 H 0 0 0 0 0 0 -0.2500 12.1912 0.9591 H 0 0 0 0 0 0 -0.8719 14.5563 1.1729 H 0 0 0 0 0 0 0.7075 16.3474 0.4710 H 0 0 0 0 0 0 2.9356 15.7412 -0.4567 H 0 0 0 0 0 0 3.5826 13.3688 -0.6931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 12 32 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC02532672 > -34.651 > 5.76686e-05 > 1 > ZINC02532672-1324 $$$$ ZINC02544604 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -6.3694 0.0161 1.9894 C 0 0 0 0 0 0 -6.7747 1.3947 1.4960 C 0 0 0 0 0 0 -7.1170 2.3954 2.4300 C 0 0 0 0 0 0 -7.4917 3.6802 1.9917 C 0 0 0 0 0 0 -7.5260 3.9742 0.6156 C 0 0 0 0 0 0 -7.1857 2.9825 -0.3234 C 0 0 0 0 0 0 -6.8095 1.6945 0.1121 C 0 0 0 0 0 0 -6.4802 0.7162 -0.8493 N 0 0 0 0 0 0 -7.3242 -0.1052 -1.4896 C 0 0 0 0 0 0 -6.6751 -0.9132 -2.3323 N 0 0 0 0 0 0 -5.3291 -0.5783 -2.2184 N 0 0 0 0 0 0 -5.2614 0.4071 -1.3153 C 0 0 0 0 0 0 -3.7868 1.2160 -0.7834 S 0 0 0 0 0 0 -2.5640 0.1894 -1.6717 C 0 0 0 0 0 0 -1.1050 0.5715 -1.4201 C 0 0 0 0 0 0 -0.2179 -0.1754 -1.8243 O 0 0 0 0 0 0 -0.8936 1.7207 -0.7543 N 0 0 0 0 0 0 0.3208 2.3482 -0.3648 C 0 0 0 0 0 0 0.2277 3.4001 0.5723 C 0 0 0 0 0 0 1.3826 4.0828 1.0009 C 0 0 0 0 0 0 2.6438 3.7232 0.4907 C 0 0 0 0 0 0 2.7467 2.6822 -0.4508 C 0 0 0 0 0 0 1.5928 1.9984 -0.8804 C 0 0 0 0 0 0 -8.8012 -0.1076 -1.2741 C 0 0 0 0 0 0 -5.3308 -0.1895 1.7287 H 0 0 0 0 0 0 -6.4664 -0.0658 3.0721 H 0 0 0 0 0 0 -6.9954 -0.7540 1.5379 H 0 0 0 0 0 0 -7.0928 2.1844 3.4896 H 0 0 0 0 0 0 -7.7515 4.4419 2.7132 H 0 0 0 0 0 0 -7.8118 4.9609 0.2803 H 0 0 0 0 0 0 -7.2114 3.2136 -1.3788 H 0 0 0 0 0 0 -2.7521 0.2508 -2.7441 H 0 0 0 0 0 0 -2.6978 -0.8542 -1.3842 H 0 0 0 0 0 0 -1.7462 2.1711 -0.4541 H 0 0 0 0 0 0 -0.7314 3.6907 0.9756 H 0 0 0 0 0 0 1.3007 4.8832 1.7217 H 0 0 0 0 0 0 3.5310 4.2459 0.8184 H 0 0 0 0 0 0 3.7124 2.4058 -0.8485 H 0 0 0 0 0 0 1.7111 1.2131 -1.6115 H 0 0 0 0 0 0 -9.2242 0.8534 -1.5661 H 0 0 0 0 0 0 -9.2676 -0.8901 -1.8731 H 0 0 0 0 0 0 -9.0280 -0.2910 -0.2241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02544604 > 3.40876 > 5.37584e-05 > 1 > ZINC02544604-1325 $$$$ ZINC02546642 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -6.2469 6.7939 -0.0918 C 0 0 0 0 0 0 -7.5968 6.3960 -0.1634 C 0 0 0 0 0 0 -8.6146 7.3685 -0.1978 C 0 0 0 0 0 0 -8.2803 8.7342 -0.1606 C 0 0 0 0 0 0 -6.9300 9.1295 -0.0892 C 0 0 0 0 0 0 -5.8991 8.1644 -0.0538 C 0 0 0 0 0 0 -4.4869 8.6012 0.0211 C 0 0 0 0 0 0 -3.4893 7.8162 0.0687 N 0 0 0 0 0 0 -2.2427 8.5220 0.1336 N 0 0 0 0 0 0 -1.2286 7.7247 0.2289 C 0 0 0 0 0 0 -1.2965 6.3432 0.2671 N 0 0 0 0 0 0 -2.1823 5.8743 0.1704 H 0 0 0 0 0 0 -0.1023 5.6670 0.3738 C 0 0 0 0 0 0 0.9588 6.4809 0.3903 C 0 0 0 0 0 0 0.5311 8.1832 0.3285 S 0 0 0 0 0 0 -0.0633 4.1937 0.3533 C 0 0 0 0 0 0 -1.1410 3.4534 0.8870 C 0 0 0 0 0 0 -1.1057 2.0455 0.8787 C 0 0 0 0 0 0 0.0037 1.3661 0.3418 C 0 0 0 0 0 0 1.1033 2.1060 -0.1664 C 0 0 0 0 0 0 1.0596 3.5131 -0.1659 C 0 0 0 0 0 0 2.2172 1.4755 -0.6722 O 0 0 0 0 0 0 2.3281 0.1021 -0.3154 C 0 0 0 0 0 0 0.9743 -0.5938 -0.5258 C 0 0 0 0 0 0 0.0010 -0.0099 0.3330 O 0 0 0 0 0 0 -9.9244 6.9993 -0.2671 O 0 0 0 0 0 0 -5.4741 6.0395 -0.0667 H 0 0 0 0 0 0 -7.8366 5.3434 -0.1916 H 0 0 0 0 0 0 -9.0614 9.4803 -0.1871 H 0 0 0 0 0 0 -6.6911 10.1830 -0.0616 H 0 0 0 0 0 0 -4.3369 9.6860 0.0343 H 0 0 0 0 0 0 1.9952 6.1828 0.4377 H 0 0 0 0 0 0 -1.9955 3.9564 1.3151 H 0 0 0 0 0 0 -1.9333 1.4811 1.2822 H 0 0 0 0 0 0 1.8965 4.0608 -0.5719 H 0 0 0 0 0 0 2.6527 0.0136 0.7225 H 0 0 0 0 0 0 3.0952 -0.3628 -0.9348 H 0 0 0 0 0 0 1.0537 -1.6569 -0.2983 H 0 0 0 0 0 0 0.6515 -0.5083 -1.5644 H 0 0 0 0 0 0 -10.0584 6.0647 -0.2907 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC02546642 > 1.26722 > 8.8307e-05 > 1 > ZINC02546642-1326 $$$$ ZINC02551016 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.7531 1.2303 0.2109 C 0 0 0 0 0 0 -0.9950 -0.0305 0.1288 N 0 0 0 0 0 0 -0.4098 -0.6617 1.2827 C 0 0 0 0 0 0 -0.3517 -2.0799 1.2705 C 0 0 0 0 0 0 0.1090 -2.7626 2.4396 C 0 0 0 0 0 0 0.5682 -2.0072 3.5359 C 0 0 0 0 0 0 0.5866 -0.6056 3.4777 C 0 0 0 0 0 0 0.1135 0.0164 2.3601 N 0 3 0 0 0 0 0.2927 1.4474 2.3047 C 0 0 0 0 0 0 1.2442 1.9928 1.4130 C 0 0 0 0 0 0 1.4018 3.3901 1.3356 C 0 0 0 0 0 0 0.6206 4.2351 2.1482 C 0 0 0 0 0 0 -0.3145 3.6881 3.0489 C 0 0 0 0 0 0 -0.4795 2.2922 3.1338 C 0 0 0 0 0 0 1.0999 0.1008 4.5330 O 0 0 0 0 0 0 0.1687 -4.1028 2.5767 N 0 0 0 0 0 0 1.4047 -4.7463 2.1302 C 0 0 0 0 0 0 -0.8480 -4.9051 2.9828 C 0 0 0 0 0 0 -1.6040 -4.5694 4.1293 C 0 0 0 0 0 0 -2.6601 -5.3959 4.5604 C 0 0 0 0 0 0 -2.9741 -6.5683 3.8485 C 0 0 0 0 0 0 -2.2286 -6.9128 2.7060 C 0 0 0 0 0 0 -1.1710 -6.0876 2.2776 C 0 0 0 0 0 0 -0.7541 -2.7704 -0.0204 C 0 0 0 0 0 0 -0.9483 -3.9809 -0.0799 O 0 0 0 0 0 0 -0.8208 -1.9818 -1.1267 N 0 0 0 0 0 0 -0.9293 -0.6233 -1.0912 C 0 0 0 0 0 0 -1.0251 0.0541 -2.1149 O 0 0 0 0 0 0 -0.9060 -2.6476 -2.4438 C 0 0 0 0 0 0 -1.1285 2.0873 -0.0441 H 0 0 0 0 0 0 -2.6007 1.2391 -0.4787 H 0 0 0 0 0 0 -2.1836 1.3811 1.2000 H 0 0 0 0 0 0 0.9352 -2.5219 4.4140 H 0 0 0 0 0 0 1.8625 1.3576 0.7944 H 0 0 0 0 0 0 2.1300 3.8201 0.6608 H 0 0 0 0 0 0 0.7504 5.3080 2.0924 H 0 0 0 0 0 0 -0.8967 4.3438 3.6825 H 0 0 0 0 0 0 -1.1893 1.8816 3.8386 H 0 0 0 0 0 0 1.4584 -0.4147 5.2441 H 0 0 0 0 0 0 1.6051 -5.6495 2.7099 H 0 0 0 0 0 0 1.3364 -5.0319 1.0794 H 0 0 0 0 0 0 2.2678 -4.0895 2.2463 H 0 0 0 0 0 0 -1.3757 -3.6839 4.7010 H 0 0 0 0 0 0 -3.2274 -5.1354 5.4423 H 0 0 0 0 0 0 -3.7830 -7.2051 4.1791 H 0 0 0 0 0 0 -2.4674 -7.8114 2.1554 H 0 0 0 0 0 0 -0.6232 -6.3656 1.3891 H 0 0 0 0 0 0 -1.9489 -2.8309 -2.7069 H 0 0 0 0 0 0 -0.4589 -2.0605 -3.2485 H 0 0 0 0 0 0 -0.3885 -3.6092 -2.4655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M CHG 1 8 1 M END > ZINC02551016 > 73.3126 > 7.71985e-05 > 1 > ZINC02551016-1327 $$$$ ZINC02593888 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.7879 3.5867 -1.8384 C 0 0 0 0 0 0 -2.4771 3.5231 -2.3989 C 0 0 0 0 0 0 -1.6981 2.5388 -1.8468 C 0 0 0 0 0 0 -2.5705 1.6781 -0.5937 S 0 0 0 0 0 0 -3.9922 2.6533 -0.8553 C 0 0 0 0 0 0 -0.2952 2.1668 -2.1385 C 0 0 0 0 0 0 0.4083 2.9385 -2.7874 O 0 0 0 0 0 0 0.0987 0.9511 -1.7180 N 0 0 0 0 0 0 1.3655 0.3171 -1.8344 C 0 0 0 0 0 0 1.4142 -1.0750 -1.6168 C 0 0 0 0 0 0 2.6355 -1.7706 -1.6973 C 0 0 0 0 0 0 3.8365 -1.0889 -1.9929 C 0 0 0 0 0 0 3.7872 0.3074 -2.1982 C 0 0 0 0 0 0 2.5680 1.0065 -2.1164 C 0 0 0 0 0 0 5.0100 -1.7604 -2.0712 N 0 0 0 0 0 0 6.0546 -1.4406 -3.0452 C 0 0 0 0 0 0 7.4314 -1.2783 -2.3778 C 0 0 0 0 0 0 7.7472 -2.4638 -1.5652 N 0 0 0 0 0 0 6.7135 -2.7404 -0.5586 C 0 0 0 0 0 0 5.3343 -2.9058 -1.2191 C 0 0 0 0 0 0 8.7504 -3.3404 -1.8137 C 0 0 0 0 0 0 8.7803 -4.4679 -1.3207 O 0 0 0 0 0 0 9.8547 -2.9440 -2.7141 C 0 0 0 0 0 0 10.3734 -3.5715 -3.8172 C 0 0 0 0 0 0 11.4938 -2.8861 -4.3757 C 0 0 0 0 0 0 11.8348 -1.7610 -3.6700 C 0 0 0 0 0 0 10.7943 -1.5304 -2.2891 S 0 0 0 0 0 0 -4.5208 4.3085 -2.1710 H 0 0 0 0 0 0 -2.1419 4.1903 -3.1805 H 0 0 0 0 0 0 -4.8827 2.4836 -0.2660 H 0 0 0 0 0 0 -0.6274 0.4070 -1.2817 H 0 0 0 0 0 0 0.5138 -1.6281 -1.3952 H 0 0 0 0 0 0 2.6353 -2.8395 -1.5475 H 0 0 0 0 0 0 4.6879 0.8669 -2.3983 H 0 0 0 0 0 0 2.5847 2.0756 -2.2639 H 0 0 0 0 0 0 6.0984 -2.2552 -3.7698 H 0 0 0 0 0 0 5.8120 -0.5494 -3.6237 H 0 0 0 0 0 0 7.4316 -0.4003 -1.7309 H 0 0 0 0 0 0 8.1619 -1.0791 -3.1603 H 0 0 0 0 0 0 6.6857 -1.9045 0.1412 H 0 0 0 0 0 0 6.9374 -3.6207 0.0463 H 0 0 0 0 0 0 4.5880 -3.0337 -0.4343 H 0 0 0 0 0 0 5.3155 -3.8148 -1.8223 H 0 0 0 0 0 0 9.9840 -4.4899 -4.2321 H 0 0 0 0 0 0 12.0081 -3.2457 -5.2558 H 0 0 0 0 0 0 12.6411 -1.0666 -3.8608 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 M END > ZINC02593888 > 36.6687 > 0.000110541 > 1 > ZINC02593888-1328 $$$$ ZINC02616515 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.2190 3.1098 -0.4058 C 0 0 0 0 0 0 1.4155 1.8581 -0.2930 C 0 0 0 0 0 0 0.0803 1.5797 -0.2457 C 0 0 0 0 0 0 -0.0219 0.1666 -0.0904 C 0 0 0 0 0 0 1.1904 -0.3716 -0.1198 N 0 0 0 0 0 0 2.1035 0.6878 -0.2352 O 0 0 0 0 0 0 -1.1940 -0.7009 0.0751 C 0 0 0 0 0 0 -2.2235 -0.3568 0.9787 C 0 0 0 0 0 0 -3.3569 -1.1818 1.1191 C 0 0 0 0 0 0 -3.4666 -2.3618 0.3588 C 0 0 0 0 0 0 -2.4408 -2.7178 -0.5376 C 0 0 0 0 0 0 -1.3089 -1.8905 -0.6769 C 0 0 0 0 0 0 -1.0226 2.5888 -0.2902 C 0 0 0 0 0 0 -0.8640 3.7137 0.1770 O 0 0 0 0 0 0 -2.1408 2.2184 -0.9266 N 0 0 0 0 0 0 -3.3169 3.0660 -1.0865 C 0 0 0 0 0 0 -3.1379 4.0829 -2.2259 C 0 0 0 0 0 0 -4.3708 4.9461 -2.4116 C 0 0 0 0 0 0 -5.3526 4.5914 -3.3611 C 0 0 0 0 0 0 -6.4985 5.3944 -3.5252 C 0 0 0 0 0 0 -6.6674 6.5522 -2.7420 C 0 0 0 0 0 0 -5.6895 6.9079 -1.7936 C 0 0 0 0 0 0 -4.5428 6.1066 -1.6279 C 0 0 0 0 0 0 -8.0716 7.5329 -2.9438 Cl 0 0 0 0 0 0 2.0561 3.7486 0.4622 H 0 0 0 0 0 0 3.2844 2.8880 -0.4685 H 0 0 0 0 0 0 1.9354 3.6714 -1.2955 H 0 0 0 0 0 0 -2.1407 0.5424 1.5728 H 0 0 0 0 0 0 -4.1388 -0.9125 1.8149 H 0 0 0 0 0 0 -4.3332 -2.9983 0.4694 H 0 0 0 0 0 0 -2.5185 -3.6279 -1.1153 H 0 0 0 0 0 0 -0.5196 -2.1680 -1.3616 H 0 0 0 0 0 0 -2.1872 1.2848 -1.3054 H 0 0 0 0 0 0 -4.1767 2.4268 -1.2894 H 0 0 0 0 0 0 -3.5303 3.5832 -0.1487 H 0 0 0 0 0 0 -2.2846 4.7324 -2.0233 H 0 0 0 0 0 0 -2.9143 3.5685 -3.1614 H 0 0 0 0 0 0 -5.2331 3.7050 -3.9672 H 0 0 0 0 0 0 -7.2504 5.1245 -4.2522 H 0 0 0 0 0 0 -5.8209 7.7964 -1.1937 H 0 0 0 0 0 0 -3.7969 6.3858 -0.8967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC02616515 > -2.28153 > 6.64336e-05 > 1 > ZINC02616515-1329 $$$$ ZINC02620015 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 2.4547 -5.5322 0.1437 C 0 0 0 0 0 0 1.2392 -4.8853 -0.1551 C 0 0 0 0 0 0 0.9645 -4.4771 -1.4733 C 0 0 0 0 0 0 1.9096 -4.7053 -2.4907 C 0 0 0 0 0 0 3.1262 -5.3501 -2.1921 C 0 0 0 0 0 0 3.4047 -5.7654 -0.8735 C 0 0 0 0 0 0 4.6486 -6.4734 -0.5827 C 0 0 0 0 0 0 5.0760 -7.6424 -1.1667 C 0 0 0 0 0 0 6.5911 -8.2452 -0.5676 S 0 0 0 0 0 0 6.7277 -6.8807 0.5270 C 0 0 0 0 0 0 5.6139 -5.9963 0.4000 C 0 0 0 0 0 0 5.6921 -4.8592 1.2431 C 0 0 0 0 0 0 6.7410 -4.7022 2.0805 N 0 0 0 0 0 0 7.6992 -5.6235 2.0952 C 0 0 0 0 0 0 7.7891 -6.7291 1.3649 N 0 0 0 0 0 0 4.7177 -3.8872 1.2071 O 0 0 0 0 0 0 4.7910 -2.8259 2.1592 C 0 0 0 0 0 0 3.6274 -1.8637 1.9311 C 0 0 0 0 0 0 3.3349 -1.0521 2.8061 O 0 0 0 0 0 0 3.0044 -1.9634 0.7442 N 0 0 0 0 0 0 1.9215 -1.2030 0.2284 C 0 0 0 0 0 0 1.7734 -1.1541 -1.1734 C 0 0 0 0 0 0 0.7024 -0.4494 -1.7541 C 0 0 0 0 0 0 -0.2387 0.2078 -0.9413 C 0 0 0 0 0 0 -0.0920 0.1760 0.4697 C 0 0 0 0 0 0 0.9755 -0.5391 1.0462 C 0 0 0 0 0 0 -0.9852 0.8214 1.2950 O 0 0 0 0 0 0 -1.7985 1.7877 0.6399 C 0 0 0 0 0 0 -2.3579 1.1889 -0.6598 C 0 0 0 0 0 0 -1.2838 0.8744 -1.5388 O 0 0 0 0 0 0 -0.2047 -3.8620 -1.7634 F 0 0 0 0 0 0 2.6510 -5.8562 1.1556 H 0 0 0 0 0 0 0.5118 -4.7043 0.6226 H 0 0 0 0 0 0 1.6929 -4.3899 -3.5005 H 0 0 0 0 0 0 3.8433 -5.5298 -2.9800 H 0 0 0 0 0 0 4.5580 -8.2113 -1.9256 H 0 0 0 0 0 0 8.5125 -5.4465 2.7837 H 0 0 0 0 0 0 5.7230 -2.2683 2.0543 H 0 0 0 0 0 0 4.7376 -3.2179 3.1762 H 0 0 0 0 0 0 3.4042 -2.6584 0.1308 H 0 0 0 0 0 0 2.4768 -1.6603 -1.8180 H 0 0 0 0 0 0 0.5912 -0.4226 -2.8277 H 0 0 0 0 0 0 1.0477 -0.5656 2.1230 H 0 0 0 0 0 0 -2.6111 2.0757 1.3070 H 0 0 0 0 0 0 -1.2145 2.6859 0.4341 H 0 0 0 0 0 0 -2.9428 0.2914 -0.4533 H 0 0 0 0 0 0 -3.0205 1.9007 -1.1524 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02620015 > -37.5774 > 0.000144695 > 1 > ZINC02620015-1330 $$$$ ZINC02620257 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 6.1622 0.9959 4.8655 C 0 0 0 0 0 0 5.3130 0.9294 3.6128 C 0 0 0 0 0 0 5.1203 2.0771 2.8298 C 0 0 0 0 0 0 4.3396 2.0539 1.6541 C 0 0 0 0 0 0 3.7949 0.7900 1.3569 N 0 0 0 0 0 0 4.0379 -0.3167 2.2034 C 0 0 0 0 0 0 4.7906 -0.2746 3.3311 N 0 0 0 0 0 0 3.4011 -1.3761 1.7009 N 0 0 0 0 0 0 2.7587 -0.9703 0.5426 N 0 0 0 0 0 0 2.9942 0.3298 0.3467 C 0 0 0 0 0 0 2.3436 1.2726 -0.9889 S 0 0 0 0 0 0 0.5970 0.8027 -0.7750 C 0 0 1 0 0 0 0.5521 -0.2859 -0.7320 H 0 0 0 0 0 0 0.0957 1.3820 0.5519 C 0 0 0 0 0 0 0.0312 2.7805 0.7534 C 0 0 0 0 0 0 -0.4179 3.3021 1.9815 C 0 0 0 0 0 0 -0.7964 2.4304 3.0200 C 0 0 0 0 0 0 -0.7215 1.0373 2.8313 C 0 0 0 0 0 0 -0.2758 0.5145 1.6025 C 0 0 0 0 0 0 -0.3057 1.1930 -1.9624 C 0 0 0 0 0 0 0.1740 1.2992 -3.0901 O 0 0 0 0 0 0 -1.6068 1.3949 -1.6796 N 0 0 0 0 0 0 -2.6763 1.7655 -2.5373 C 0 0 0 0 0 0 -3.8284 2.3125 -1.9318 C 0 0 0 0 0 0 -4.9365 2.6888 -2.7157 C 0 0 0 0 0 0 -4.9054 2.5137 -4.1109 C 0 0 0 0 0 0 -3.7672 1.9582 -4.7223 C 0 0 0 0 0 0 -2.6571 1.5807 -3.9416 C 0 0 0 0 0 0 -5.9711 2.8752 -4.8621 F 0 0 0 0 0 0 4.1066 3.2798 0.7910 C 0 0 0 0 0 0 7.2186 0.9207 4.6071 H 0 0 0 0 0 0 6.0012 1.9360 5.3933 H 0 0 0 0 0 0 5.9202 0.1813 5.5497 H 0 0 0 0 0 0 5.5825 3.0048 3.1362 H 0 0 0 0 0 0 0.3297 3.4571 -0.0360 H 0 0 0 0 0 0 -0.4670 4.3715 2.1293 H 0 0 0 0 0 0 -1.1360 2.8297 3.9651 H 0 0 0 0 0 0 -0.9981 0.3674 3.6332 H 0 0 0 0 0 0 -0.2043 -0.5580 1.4785 H 0 0 0 0 0 0 -1.8191 1.3534 -0.6931 H 0 0 0 0 0 0 -3.8719 2.4555 -0.8619 H 0 0 0 0 0 0 -5.8143 3.1124 -2.2510 H 0 0 0 0 0 0 -3.7482 1.8194 -5.7929 H 0 0 0 0 0 0 -1.8057 1.1457 -4.4434 H 0 0 0 0 0 0 4.4728 3.1140 -0.2226 H 0 0 0 0 0 0 3.0448 3.5235 0.7482 H 0 0 0 0 0 0 4.6302 4.1463 1.1952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC02620257 > 12_S_11_20_14_13 > 16.7247 > 0.000130066 > 1 > 12_S_11_20_14_13 > 12_S_11_20_14_13 > ZINC02620257-1331 $$$$ ZINC02620533 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -2.4966 2.6800 0.0745 C 0 0 0 0 0 0 -1.0137 2.4712 0.0244 C 0 0 0 0 0 0 -0.2932 1.2396 -0.0031 C 0 0 0 0 0 0 -0.4082 -0.1799 -0.0065 C 0 0 0 0 0 0 0.8257 -0.7959 -0.0583 C 0 0 0 0 0 0 2.1503 0.3747 -0.1193 S 0 0 0 0 0 0 0.9900 1.6606 -0.0465 C 0 0 0 0 0 0 1.0394 3.0448 -0.0416 N 0 0 0 0 0 0 -0.2299 3.5414 -0.0063 N 0 0 0 0 0 0 2.1578 3.9145 -0.0880 C 0 0 0 0 0 0 3.3848 3.5467 0.5083 C 0 0 0 0 0 0 4.4924 4.4161 0.4539 C 0 0 0 0 0 0 4.3806 5.6612 -0.1939 C 0 0 0 0 0 0 3.1589 6.0391 -0.7829 C 0 0 0 0 0 0 2.0515 5.1699 -0.7278 C 0 0 0 0 0 0 1.1473 -2.2375 -0.0960 C 0 0 0 0 0 0 0.2565 -3.0647 -0.2716 O 0 0 0 0 0 0 2.4217 -2.5915 0.1012 N 0 0 0 0 0 0 2.8952 -3.9654 0.1101 C 0 0 0 0 0 0 4.4113 -4.0261 0.0996 C 0 0 0 0 0 0 5.1447 -3.3089 -0.8836 C 0 0 0 0 0 0 6.5577 -3.3495 -0.9046 C 0 0 0 0 0 0 7.2042 -4.1204 0.0738 C 0 0 0 0 0 0 6.4962 -4.8211 1.0279 C 0 0 0 0 0 0 5.0932 -4.7983 1.0710 C 0 0 0 0 0 0 7.3592 -5.4778 1.8434 O 0 0 0 0 0 0 8.6451 -5.1711 1.3680 C 0 0 0 0 0 0 8.5341 -4.3151 0.2597 O 0 0 0 0 0 0 -2.7804 3.2505 0.9588 H 0 0 0 0 0 0 -2.8432 3.2274 -0.8019 H 0 0 0 0 0 0 -3.0282 1.7292 0.1060 H 0 0 0 0 0 0 -1.3553 -0.6987 0.0222 H 0 0 0 0 0 0 3.4820 2.6048 1.0251 H 0 0 0 0 0 0 5.4267 4.1298 0.9145 H 0 0 0 0 0 0 5.2293 6.3291 -0.2341 H 0 0 0 0 0 0 3.0676 6.9961 -1.2758 H 0 0 0 0 0 0 1.1157 5.4657 -1.1801 H 0 0 0 0 0 0 3.1041 -1.8691 0.2662 H 0 0 0 0 0 0 2.4955 -4.4768 0.9875 H 0 0 0 0 0 0 2.5170 -4.4965 -0.7658 H 0 0 0 0 0 0 4.6219 -2.7298 -1.6315 H 0 0 0 0 0 0 7.1252 -2.8103 -1.6485 H 0 0 0 0 0 0 4.5613 -5.3551 1.8284 H 0 0 0 0 0 0 9.1537 -6.0892 1.0714 H 0 0 0 0 0 0 9.2186 -4.6793 2.1546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02620533 > 11.3419 > 0.000104216 > 1 > ZINC02620533-1332 $$$$ ZINC02621627 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.0272 -2.8635 1.0226 C 0 0 0 0 0 0 0.1455 -1.5935 0.1981 C 0 0 0 0 0 0 -1.0221 -0.8513 -0.0811 C 0 0 0 0 0 0 -0.9508 0.3299 -0.8419 C 0 0 0 0 0 0 0.2899 0.7794 -1.3240 C 0 0 0 0 0 0 1.4586 0.0454 -1.0507 C 0 0 0 0 0 0 1.3995 -1.1541 -0.2980 C 0 0 0 0 0 0 2.5657 -1.9072 0.0239 N 0 0 0 0 0 0 3.7250 -1.9956 -0.6520 C 0 0 0 0 0 0 3.9068 -1.4639 -1.7448 O 0 0 0 0 0 0 4.8858 -2.8126 -0.0423 C 0 0 1 0 0 0 5.6983 -2.6809 -0.7602 H 0 0 0 0 0 0 5.3965 -2.2433 1.2954 C 0 0 0 0 0 0 6.5964 -3.0269 1.8156 C 0 0 0 0 0 0 7.4174 -2.4712 2.8175 C 0 0 0 0 0 0 8.5279 -3.1897 3.2998 C 0 0 0 0 0 0 8.8220 -4.4652 2.7817 C 0 0 0 0 0 0 8.0048 -5.0268 1.7819 C 0 0 0 0 0 0 6.8867 -4.3175 1.2969 C 0 0 0 0 0 0 6.0121 -4.9389 0.2055 C 0 0 0 0 0 0 4.7020 -4.2715 0.1158 N 0 0 0 0 0 0 3.6511 -4.8381 0.7598 C 0 0 0 0 0 0 2.8797 -4.1967 1.4768 O 0 0 0 0 0 0 3.3849 -6.2805 0.5415 C 0 0 0 0 0 0 2.6511 -7.1631 1.2873 C 0 0 0 0 0 0 2.6970 -8.4128 0.6080 C 0 0 0 0 0 0 3.4457 -8.2022 -0.5143 C 0 0 0 0 0 0 3.8662 -6.9089 -0.5737 O 0 0 0 0 0 0 0.3588 1.9237 -2.0444 F 0 0 0 0 0 0 0.6006 -2.7757 1.9458 H 0 0 0 0 0 0 -1.0083 -3.0706 1.2931 H 0 0 0 0 0 0 0.3996 -3.7194 0.4591 H 0 0 0 0 0 0 -1.9820 -1.1828 0.2870 H 0 0 0 0 0 0 -1.8445 0.8976 -1.0544 H 0 0 0 0 0 0 2.3955 0.4285 -1.4256 H 0 0 0 0 0 0 2.4878 -2.5400 0.8156 H 0 0 0 0 0 0 5.6813 -1.1979 1.1659 H 0 0 0 0 0 0 4.6165 -2.2601 2.0576 H 0 0 0 0 0 0 7.1999 -1.4918 3.2190 H 0 0 0 0 0 0 9.1562 -2.7606 4.0669 H 0 0 0 0 0 0 9.6766 -5.0132 3.1514 H 0 0 0 0 0 0 8.2411 -6.0057 1.3900 H 0 0 0 0 0 0 5.9462 -6.0089 0.4036 H 0 0 0 0 0 0 6.5260 -4.8488 -0.7524 H 0 0 0 0 0 0 2.1439 -6.9263 2.2117 H 0 0 0 0 0 0 2.2349 -9.3453 0.8996 H 0 0 0 0 0 0 3.7569 -8.8292 -1.3384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 M END > ZINC02621627 > 11_R_21_9_13_12 > 18.7675 > 6.8679e-05 > 1 > 11_R_21_9_13_12 > 11_R_21_9_13_12 > ZINC02621627-1333 $$$$ ZINC02621628 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.4055 9.7929 -4.0438 C 0 0 0 0 0 0 0.9589 10.2786 -3.5839 C 0 0 0 0 0 0 1.4232 11.5335 -4.0325 C 0 0 0 0 0 0 2.6801 12.0157 -3.6237 C 0 0 0 0 0 0 3.4782 11.2483 -2.7585 C 0 0 0 0 0 0 3.0229 9.9963 -2.3062 C 0 0 0 0 0 0 1.7653 9.4925 -2.7220 C 0 0 0 0 0 0 1.2525 8.2448 -2.2657 N 0 0 0 0 0 0 1.9157 7.1501 -1.8559 C 0 0 0 0 0 0 3.1422 7.0759 -1.8636 O 0 0 0 0 0 0 1.1331 5.9110 -1.3573 C 0 0 2 0 0 0 1.8349 5.4397 -0.6659 H 0 0 0 0 0 0 0.8830 4.8969 -2.4897 C 0 0 0 0 0 0 0.2261 3.6220 -1.9724 C 0 0 0 0 0 0 0.2331 2.4562 -2.7645 C 0 0 0 0 0 0 -0.3696 1.2759 -2.2894 C 0 0 0 0 0 0 -0.9798 1.2568 -1.0208 C 0 0 0 0 0 0 -0.9915 2.4186 -0.2253 C 0 0 0 0 0 0 -0.3958 3.6070 -0.6957 C 0 0 0 0 0 0 -0.4101 4.8607 0.1806 C 0 0 0 0 0 0 -0.1382 6.0752 -0.6102 N 0 0 0 0 0 0 -1.1967 6.8113 -1.0357 C 0 0 0 0 0 0 -1.2715 7.2802 -2.1732 O 0 0 0 0 0 0 -2.2731 7.1355 -0.0685 C 0 0 0 0 0 0 -3.5783 7.4845 -0.2878 C 0 0 0 0 0 0 -4.1596 7.7246 0.9888 C 0 0 0 0 0 0 -3.1625 7.5208 1.8993 C 0 0 0 0 0 0 -2.0061 7.1702 1.2723 O 0 0 0 0 0 0 4.6813 11.7204 -2.3551 F 0 0 0 0 0 0 -1.1080 9.7908 -3.2101 H 0 0 0 0 0 0 -0.8147 10.4343 -4.8245 H 0 0 0 0 0 0 -0.3420 8.7820 -4.4482 H 0 0 0 0 0 0 0.8173 12.1363 -4.6932 H 0 0 0 0 0 0 3.0346 12.9764 -3.9668 H 0 0 0 0 0 0 3.6566 9.4415 -1.6312 H 0 0 0 0 0 0 0.2471 8.1181 -2.3556 H 0 0 0 0 0 0 1.8287 4.6400 -2.9703 H 0 0 0 0 0 0 0.2480 5.3268 -3.2655 H 0 0 0 0 0 0 0.7021 2.4623 -3.7381 H 0 0 0 0 0 0 -0.3613 0.3834 -2.8982 H 0 0 0 0 0 0 -1.4388 0.3488 -0.6573 H 0 0 0 0 0 0 -1.4609 2.3919 0.7476 H 0 0 0 0 0 0 -1.3619 4.8786 0.7111 H 0 0 0 0 0 0 0.3517 4.7576 0.9544 H 0 0 0 0 0 0 -4.0496 7.5563 -1.2577 H 0 0 0 0 0 0 -5.1758 8.0173 1.2120 H 0 0 0 0 0 0 -3.1051 7.5848 2.9770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 M END > ZINC02621628 > 11_S_21_9_13_12 > 18.8202 > 9.77715e-05 > 1 > 11_S_21_9_13_12 > 11_S_21_9_13_12 > ZINC02621628-1334 $$$$ ZINC02621637 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 8.3490 1.2293 1.2420 C 0 0 0 0 0 0 7.6628 0.7313 0.1027 O 0 0 0 0 0 0 6.2859 0.7348 0.1195 C 0 0 0 0 0 0 5.6348 0.2071 -1.0131 C 0 0 0 0 0 0 4.2297 0.1721 -1.0879 C 0 0 0 0 0 0 3.4550 0.6683 -0.0194 C 0 0 0 0 0 0 4.0957 1.1972 1.1202 C 0 0 0 0 0 0 5.5018 1.2316 1.1905 C 0 0 0 0 0 0 2.0444 0.6551 -0.0956 N 0 0 0 0 0 0 1.2164 1.7182 -0.1184 C 0 0 0 0 0 0 -0.0613 1.3118 -0.1361 N 0 0 0 0 0 0 -0.0407 -0.0759 -0.1326 N 0 0 0 0 0 0 1.2482 -0.4252 -0.1014 C 0 0 0 0 0 0 1.8427 -2.0830 -0.0526 S 0 0 0 0 0 0 0.2347 -2.9420 -0.0691 C 0 0 0 0 0 0 0.3580 -4.4656 -0.0486 C 0 0 0 0 0 0 1.4567 -5.0248 -0.0457 O 0 0 0 0 0 0 -0.8793 -5.2408 -0.0348 C 0 0 0 0 0 0 -2.2054 -4.8994 -0.0364 C 0 0 0 0 0 0 -2.9643 -6.1091 -0.0179 C 0 0 0 0 0 0 -2.0874 -7.1599 -0.0054 C 0 0 0 0 0 0 -0.8188 -6.6176 -0.0159 N 0 0 0 0 0 0 0.0576 -7.1262 -0.0109 H 0 0 0 0 0 0 1.5976 3.1315 -0.1094 C 0 0 0 0 0 0 2.6542 3.6108 -0.9163 C 0 0 0 0 0 0 3.0142 4.9725 -0.8836 C 0 0 0 0 0 0 2.3167 5.8657 -0.0480 C 0 0 0 0 0 0 1.2572 5.3975 0.7525 C 0 0 0 0 0 0 0.8989 4.0353 0.7203 C 0 0 0 0 0 0 8.1230 2.2823 1.4146 H 0 0 0 0 0 0 8.1057 0.6548 2.1368 H 0 0 0 0 0 0 9.4235 1.1458 1.0794 H 0 0 0 0 0 0 6.2239 -0.1772 -1.8331 H 0 0 0 0 0 0 3.7525 -0.2392 -1.9659 H 0 0 0 0 0 0 3.5120 1.5834 1.9435 H 0 0 0 0 0 0 5.9546 1.6459 2.0780 H 0 0 0 0 0 0 -0.3492 -2.6272 0.7956 H 0 0 0 0 0 0 -0.3194 -2.6505 -0.9612 H 0 0 0 0 0 0 -2.5957 -3.8913 -0.0497 H 0 0 0 0 0 0 -4.0417 -6.1986 -0.0142 H 0 0 0 0 0 0 -2.2474 -8.2295 0.0098 H 0 0 0 0 0 0 3.1910 2.9372 -1.5681 H 0 0 0 0 0 0 3.8236 5.3320 -1.5027 H 0 0 0 0 0 0 2.5908 6.9108 -0.0248 H 0 0 0 0 0 0 0.7166 6.0827 1.3896 H 0 0 0 0 0 0 0.0825 3.6796 1.3333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02621637 > 34.3158 > 5.42343e-05 > 1 > ZINC02621637-1335 $$$$ ZINC02622415 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.6144 5.8814 -0.9939 C 0 0 0 0 0 0 -1.8349 5.1729 -2.1868 C 0 0 0 0 0 0 -1.5688 3.7930 -2.2442 C 0 0 0 0 0 0 -1.0641 3.0978 -1.1164 C 0 0 0 0 0 0 -0.8717 3.8196 0.0938 C 0 0 0 0 0 0 -1.1381 5.2043 0.1423 C 0 0 0 0 0 0 -0.3828 3.1385 1.3623 C 0 0 0 0 0 0 -0.6260 1.6271 1.3595 C 0 0 0 0 0 0 -0.0936 1.0110 0.0648 C 0 0 0 0 0 0 -0.8007 1.5801 -1.1883 C 0 0 2 0 0 0 -0.0362 1.1746 -2.4531 C 0 0 0 0 0 0 1.1265 1.4906 -2.7088 O 0 0 0 0 0 0 -0.8292 0.4035 -3.2004 N 0 0 0 0 0 0 -2.0285 0.2384 -2.6286 C 0 0 0 0 0 0 -2.9708 -0.3973 -3.0913 O 0 0 0 0 0 0 -2.0334 0.8628 -1.4500 N 0 0 0 0 0 0 -0.4729 -0.1083 -4.5286 C 0 0 0 0 0 0 -0.8953 0.8708 -5.6357 C 0 0 0 0 0 0 -1.4554 1.9271 -5.3357 O 0 0 0 0 0 0 -0.6017 0.4890 -7.0498 C 0 0 0 0 0 0 0.0432 -0.7266 -7.3885 C 0 0 0 0 0 0 0.3010 -1.0475 -8.7367 C 0 0 0 0 0 0 -0.0804 -0.1617 -9.7610 C 0 0 0 0 0 0 -0.7211 1.0478 -9.4370 C 0 0 0 0 0 0 -0.9798 1.3704 -8.0900 C 0 0 0 0 0 0 0.2370 -0.5585 -11.4089 Cl 0 0 0 0 0 0 -1.8168 6.9417 -0.9486 H 0 0 0 0 0 0 -2.2094 5.6863 -3.0608 H 0 0 0 0 0 0 -1.7577 3.2782 -3.1746 H 0 0 0 0 0 0 -0.9811 5.7558 1.0581 H 0 0 0 0 0 0 0.6840 3.3433 1.4632 H 0 0 0 0 0 0 -0.8691 3.5864 2.2301 H 0 0 0 0 0 0 -1.6941 1.4251 1.4489 H 0 0 0 0 0 0 -0.1474 1.1708 2.2265 H 0 0 0 0 0 0 -0.1727 -0.0766 0.0967 H 0 0 0 0 0 0 0.9754 1.2279 0.0079 H 0 0 0 0 0 0 -2.8495 0.9358 -0.8658 H 0 0 0 0 0 0 0.6033 -0.2759 -4.5887 H 0 0 0 0 0 0 -0.9590 -1.0704 -4.6960 H 0 0 0 0 0 0 0.3512 -1.4317 -6.6314 H 0 0 0 0 0 0 0.7931 -1.9756 -8.9889 H 0 0 0 0 0 0 -1.0142 1.7285 -10.2230 H 0 0 0 0 0 0 -1.4732 2.3046 -7.8582 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02622415 > 10_R_16_11_4_9 > -1.8802 > 0.000122981 > 1 > 10_R_16_11_4_9 > 10_R_16_11_4_9 > ZINC02622415-1336 $$$$ ZINC02623094 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -1.9185 -1.3451 -3.5824 C 0 0 0 0 0 0 -1.7654 -0.0998 -2.9165 O 0 0 0 0 0 0 -2.0411 1.0577 -3.6204 C 0 0 0 0 0 0 -2.4697 1.0712 -4.9746 C 0 0 0 0 0 0 -2.7379 2.2845 -5.6465 C 0 0 0 0 0 0 -3.1763 2.6880 -6.9751 C 0 0 0 0 0 0 -3.5297 2.0487 -8.1863 C 0 0 0 0 0 0 -3.9208 2.8035 -9.3139 C 0 0 0 0 0 0 -3.9669 4.2127 -9.2543 C 0 0 0 0 0 0 -3.6208 4.8780 -8.0625 C 0 0 0 0 0 0 -3.2343 4.1114 -6.9512 C 0 0 0 0 0 0 -2.8621 4.5746 -5.7062 O 0 0 0 0 0 0 -2.5605 3.4883 -4.9101 C 0 0 0 0 0 0 -2.1388 3.5084 -3.5728 C 0 0 0 0 0 0 -1.8769 2.2793 -2.9230 C 0 0 0 0 0 0 -1.4459 2.1650 -1.5758 N 0 0 0 0 0 0 -1.1937 3.0962 -0.6424 C 0 0 0 0 0 0 -1.3035 4.3079 -0.8132 O 0 0 0 0 0 0 -0.7397 2.5648 0.7170 C 0 0 0 0 0 0 -0.6879 1.1375 0.6728 O 0 0 0 0 0 0 -0.2973 0.4713 1.8117 C 0 0 0 0 0 0 -0.2312 -0.9396 1.8156 C 0 0 0 0 0 0 -0.5024 -1.9474 0.8107 C 0 0 0 0 0 0 -0.2882 -3.2133 1.3040 C 0 0 0 0 0 0 0.2384 -3.2564 2.9639 S 0 0 0 0 0 0 0.1868 -1.5026 3.0562 C 0 0 0 0 0 0 0.5106 -0.8102 4.1816 N 0 0 0 0 0 0 0.3965 0.5038 4.0117 C 0 0 0 0 0 0 0.0215 1.1700 2.9221 N 0 0 0 0 0 0 -1.6646 -2.1533 -2.8966 H 0 0 0 0 0 0 -2.9485 -1.5004 -3.9064 H 0 0 0 0 0 0 -1.2520 -1.4223 -4.4426 H 0 0 0 0 0 0 -2.6042 0.1587 -5.5329 H 0 0 0 0 0 0 -3.4994 0.9711 -8.2473 H 0 0 0 0 0 0 -4.1873 2.2976 -10.2309 H 0 0 0 0 0 0 -4.2673 4.7822 -10.1220 H 0 0 0 0 0 0 -3.6502 5.9557 -7.9986 H 0 0 0 0 0 0 -2.0273 4.4619 -3.0809 H 0 0 0 0 0 0 -1.3030 1.2151 -1.2620 H 0 0 0 0 0 0 0.2425 2.9812 0.9466 H 0 0 0 0 0 0 -1.4430 2.9036 1.4793 H 0 0 0 0 0 0 -0.8301 -1.7089 -0.1917 H 0 0 0 0 0 0 -0.4107 -4.1513 0.7798 H 0 0 0 0 0 0 0.6403 1.1105 4.8716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 15 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 29 2 0 0 0 21 22 1 0 0 0 22 26 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 M END > ZINC02623094 > -41.0607 > 0.000169057 > 1 > ZINC02623094-1337 $$$$ ZINC02623224 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -4.8132 1.5538 0.1296 C 0 0 0 0 0 0 -3.8803 1.7887 -0.8989 C 0 0 0 0 0 0 -2.6935 1.0334 -0.9615 C 0 0 0 0 0 0 -2.4358 0.0391 0.0097 C 0 0 0 0 0 0 -3.3767 -0.1970 1.0380 C 0 0 0 0 0 0 -4.5620 0.5609 1.0962 C 0 0 0 0 0 0 -1.2283 -0.7206 -0.0455 N 0 0 0 0 0 0 -1.2513 -1.8788 -0.7715 C 0 0 0 0 0 0 -2.2495 -2.2960 -1.3671 O 0 0 0 0 0 0 0.0320 -2.6327 -0.8023 C 0 0 0 0 0 0 0.3473 -3.8640 -1.4631 C 0 0 0 0 0 0 1.6473 -4.2422 -1.2346 C 0 0 0 0 0 0 2.4935 -3.1063 -0.2179 S 0 0 0 0 0 0 1.0769 -2.0998 -0.1009 C 0 0 0 0 0 0 1.0918 -0.9377 0.6282 N 0 0 0 0 0 0 -0.0412 -0.2900 0.6343 C 0 0 0 0 0 0 -0.2589 1.2871 1.5349 S 0 0 0 0 0 0 1.4034 1.4968 2.2439 C 0 0 0 0 0 0 1.5460 2.7673 3.0802 C 0 0 0 0 0 0 0.6045 3.5474 3.2348 O 0 0 0 0 0 0 2.8453 3.0258 3.6935 C 0 0 0 0 0 0 4.0379 2.3526 3.6927 C 0 0 0 0 0 0 4.9608 3.1054 4.4807 C 0 0 0 0 0 0 4.3135 4.2187 4.9441 C 0 0 0 0 0 0 3.0239 4.1591 4.4574 N 0 0 0 0 0 0 2.2856 4.8346 4.6181 H 0 0 0 0 0 0 2.2968 -5.4762 -1.7671 C 0 0 0 0 0 0 1.2554 -6.4914 -2.2703 C 0 0 0 0 0 0 0.1478 -5.8032 -3.0926 C 0 0 0 0 0 0 -0.5877 -4.7051 -2.2943 C 0 0 0 0 0 0 -5.7238 2.1335 0.1752 H 0 0 0 0 0 0 -4.0764 2.5481 -1.6419 H 0 0 0 0 0 0 -1.9854 1.2195 -1.7562 H 0 0 0 0 0 0 -3.1945 -0.9584 1.7827 H 0 0 0 0 0 0 -5.2804 0.3793 1.8823 H 0 0 0 0 0 0 1.6369 0.6363 2.8704 H 0 0 0 0 0 0 2.1361 1.5233 1.4377 H 0 0 0 0 0 0 4.2349 1.4195 3.1837 H 0 0 0 0 0 0 5.9926 2.8561 4.6862 H 0 0 0 0 0 0 4.6478 5.0371 5.5674 H 0 0 0 0 0 0 2.9592 -5.1977 -2.5874 H 0 0 0 0 0 0 2.9266 -5.9326 -1.0027 H 0 0 0 0 0 0 1.7423 -7.2752 -2.8513 H 0 0 0 0 0 0 0.7945 -6.9837 -1.4129 H 0 0 0 0 0 0 0.6088 -5.3478 -3.9701 H 0 0 0 0 0 0 -0.5678 -6.5345 -3.4694 H 0 0 0 0 0 0 -1.3224 -5.1729 -1.6380 H 0 0 0 0 0 0 -1.1578 -4.0827 -2.9849 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02623224 > 50.2597 > 0.000127479 > 1 > ZINC02623224-1338 $$$$ ZINC02623373 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.7432 17.9726 -0.6788 C 0 0 0 0 0 0 1.9939 16.4784 -0.6886 C 0 0 0 0 0 0 3.2489 15.9746 -1.0860 C 0 0 0 0 0 0 3.4811 14.5856 -1.0977 C 0 0 0 0 0 0 2.4769 13.6709 -0.7183 C 0 0 0 0 0 0 1.2161 14.2014 -0.3227 C 0 0 0 0 0 0 0.9718 15.5868 -0.3067 C 0 0 0 0 0 0 0.1327 12.8823 0.1012 S 0 0 0 0 0 0 1.4346 11.7353 -0.2800 C 0 0 0 0 0 0 2.5878 12.2858 -0.6895 N 0 0 0 0 0 0 1.2286 10.2885 -0.1403 C 0 0 0 0 0 0 2.3135 9.4037 -0.3291 C 0 0 0 0 0 0 2.1406 8.0123 -0.1997 C 0 0 0 0 0 0 0.8793 7.4738 0.1271 C 0 0 0 0 0 0 -0.2134 8.3542 0.3064 C 0 0 0 0 0 0 -0.0378 9.7458 0.1766 C 0 0 0 0 0 0 0.7837 6.0593 0.2253 N 0 0 0 0 0 0 -0.1886 5.2894 0.7567 C 0 0 0 0 0 0 -1.2122 5.7287 1.2835 O 0 0 0 0 0 0 0.0777 3.8195 0.6728 C 0 0 0 0 0 0 -0.9233 2.9192 1.2221 C 0 0 0 0 0 0 -0.6999 1.5851 1.1558 C 0 0 0 0 0 0 0.5126 1.0334 0.5506 C 0 0 0 0 0 0 0.7483 -0.1681 0.4729 O 0 0 0 0 0 0 1.3709 1.9824 0.0731 N 0 0 0 0 0 0 1.1614 3.3543 0.1312 N 0 0 0 0 0 0 2.6239 1.5726 -0.5592 C 0 0 0 0 0 0 1.3314 18.2922 -1.6365 H 0 0 0 0 0 0 1.0381 18.2458 0.1070 H 0 0 0 0 0 0 2.6680 18.5232 -0.5031 H 0 0 0 0 0 0 4.0382 16.6506 -1.3839 H 0 0 0 0 0 0 4.4414 14.1998 -1.4011 H 0 0 0 0 0 0 0.0023 15.9521 -0.0019 H 0 0 0 0 0 0 3.2907 9.7938 -0.5751 H 0 0 0 0 0 0 2.9929 7.3662 -0.3500 H 0 0 0 0 0 0 -1.2022 7.9883 0.5379 H 0 0 0 0 0 0 -0.8967 10.3830 0.3212 H 0 0 0 0 0 0 1.5763 5.5376 -0.1205 H 0 0 0 0 0 0 -1.8221 3.3157 1.6715 H 0 0 0 0 0 0 -1.4303 0.8992 1.5580 H 0 0 0 0 0 0 2.4247 0.9403 -1.4260 H 0 0 0 0 0 0 3.2161 2.4239 -0.8972 H 0 0 0 0 0 0 3.2341 0.9987 0.1402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 26 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02623373 > 40.2613 > 6.51806e-05 > 1 > ZINC02623373-1339 $$$$ ZINC02624740 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 5.8983 1.1695 0.2040 C 0 0 0 0 0 0 4.6041 0.8115 0.1405 C 0 0 0 0 0 0 3.5339 1.8143 0.0537 C 0 0 0 0 0 0 3.7176 3.0326 0.0331 O 0 0 0 0 0 0 2.3339 1.2356 0.0009 O 0 0 0 0 0 0 1.1696 2.0475 -0.0883 C 0 0 0 0 0 0 -0.0951 1.1760 -0.1076 C 0 0 0 0 0 0 0.0049 -0.0502 -0.0782 O 0 0 0 0 0 0 -1.2944 1.7939 -0.1862 N 0 0 0 0 0 0 -2.6322 1.1919 -0.0695 C 0 0 2 0 0 0 -2.8564 0.6633 -0.9969 H 0 0 0 0 0 0 -3.4991 2.4283 -0.0060 C 0 0 0 0 0 0 -2.7713 3.5398 -0.1386 C 0 0 0 0 0 0 -1.4487 3.1872 -0.2539 N 0 0 0 0 0 0 -3.2186 4.9365 -0.0168 C 0 0 0 0 0 0 -4.4093 5.2503 0.6744 C 0 0 0 0 0 0 -4.8352 6.5896 0.7758 C 0 0 0 0 0 0 -4.0787 7.6179 0.1824 C 0 0 0 0 0 0 -2.8956 7.3078 -0.5149 C 0 0 0 0 0 0 -2.4661 5.9698 -0.6170 C 0 0 0 0 0 0 -4.6023 9.2561 0.3068 Cl 0 0 0 0 0 0 -2.8225 0.2515 1.0885 C 0 0 0 0 0 0 -2.6152 -1.0903 1.2561 C 0 0 0 0 0 0 -2.9814 -1.3949 2.5964 C 0 0 0 0 0 0 -3.3848 -0.2151 3.1528 C 0 0 0 0 0 0 -3.2932 0.7975 2.2485 O 0 0 0 0 0 0 6.1976 2.2087 0.1935 H 0 0 0 0 0 0 6.6772 0.4248 0.2676 H 0 0 0 0 0 0 4.3219 -0.2314 0.1521 H 0 0 0 0 0 0 1.2028 2.6490 -0.9987 H 0 0 0 0 0 0 1.1209 2.7245 0.7666 H 0 0 0 0 0 0 -4.5655 2.3731 0.1534 H 0 0 0 0 0 0 -0.7700 3.7706 0.2173 H 0 0 0 0 0 0 -4.9978 4.4733 1.1395 H 0 0 0 0 0 0 -5.7431 6.8305 1.3091 H 0 0 0 0 0 0 -2.3211 8.0984 -0.9750 H 0 0 0 0 0 0 -1.5649 5.7442 -1.1680 H 0 0 0 0 0 0 -2.2292 -1.7638 0.5040 H 0 0 0 0 0 0 -2.9458 -2.3542 3.0919 H 0 0 0 0 0 0 -3.7450 0.0695 4.1311 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 M END > ZINC02624740 > 10_R_9_22_12_11 > 11.047 > 9.36568e-05 > 1 > 10_R_9_22_12_11 > 10_R_9_22_12_11 > ZINC02624740-1340 $$$$ ZINC02624741 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 7.2060 -5.3179 -0.3391 C 0 0 0 0 0 0 5.8703 -5.1896 -0.2575 C 0 0 0 0 0 0 5.2315 -3.8713 -0.1448 C 0 0 0 0 0 0 5.8397 -2.8000 -0.1168 O 0 0 0 0 0 0 3.9045 -3.9826 -0.0772 O 0 0 0 0 0 0 3.1096 -2.8089 0.0378 C 0 0 0 0 0 0 1.6170 -3.1700 0.0704 C 0 0 0 0 0 0 1.2707 -4.3502 0.0289 O 0 0 0 0 0 0 0.7197 -2.1647 0.1738 N 0 0 0 0 0 0 -0.7463 -2.2461 0.0739 C 0 0 1 0 0 0 -1.1336 -2.6720 1.0002 H 0 0 0 0 0 0 -1.1134 -0.7805 0.0350 C 0 0 0 0 0 0 -0.0342 -0.0053 0.1650 C 0 0 0 0 0 0 1.0756 -0.8096 0.2557 N 0 0 0 0 0 0 0.0472 1.4605 0.0624 C 0 0 0 0 0 0 -0.9605 2.1894 -0.6066 C 0 0 0 0 0 0 -0.8795 3.5936 -0.6897 C 0 0 0 0 0 0 0.2024 4.2746 -0.1001 C 0 0 0 0 0 0 1.2043 3.5518 0.5751 C 0 0 0 0 0 0 1.1272 2.1474 0.6589 C 0 0 0 0 0 0 0.2990 5.9931 -0.2021 Cl 0 0 0 0 0 0 -1.2750 -3.0400 -1.0887 C 0 0 0 0 0 0 -1.5642 -4.3646 -1.2711 C 0 0 0 0 0 0 -2.0316 -4.4994 -2.6077 C 0 0 0 0 0 0 -1.9923 -3.2459 -3.1475 C 0 0 0 0 0 0 -1.5330 -2.3457 -2.2363 O 0 0 0 0 0 0 7.6656 -6.2912 -0.4217 H 0 0 0 0 0 0 7.8578 -4.4551 -0.3247 H 0 0 0 0 0 0 5.2331 -6.0621 -0.2733 H 0 0 0 0 0 0 3.2963 -2.1478 -0.8104 H 0 0 0 0 0 0 3.3672 -2.2718 0.9525 H 0 0 0 0 0 0 -2.1306 -0.4480 -0.1075 H 0 0 0 0 0 0 1.9124 -0.5016 -0.2215 H 0 0 0 0 0 0 -1.7939 1.6810 -1.0686 H 0 0 0 0 0 0 -1.6472 4.1509 -1.2061 H 0 0 0 0 0 0 2.0295 4.0779 1.0324 H 0 0 0 0 0 0 1.8944 1.6066 1.1932 H 0 0 0 0 0 0 -1.4359 -5.1419 -0.5312 H 0 0 0 0 0 0 -2.3480 -5.4010 -3.1119 H 0 0 0 0 0 0 -2.2385 -2.8378 -4.1174 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 M END > ZINC02624741 > 10_S_9_22_12_11 > 11.047 > 0.000120922 > 1 > 10_S_9_22_12_11 > 10_S_9_22_12_11 > ZINC02624741-1341 $$$$ ZINC02627417 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.8915 -9.5854 6.1472 C 0 0 0 0 0 0 0.5295 -8.3368 5.3687 C 0 0 0 0 0 0 0.9577 -8.1876 4.0346 C 0 0 0 0 0 0 0.6282 -7.0276 3.3022 C 0 0 0 0 0 0 -0.1367 -5.9917 3.8925 C 0 0 0 0 0 0 -0.5568 -6.1644 5.2454 C 0 0 0 0 0 0 -0.2298 -7.3194 5.9775 C 0 0 0 0 0 0 -1.4852 -4.7613 5.7657 S 0 0 0 0 0 0 -1.2385 -4.0699 4.1531 C 0 0 0 0 0 0 -0.5315 -4.7980 3.2859 N 0 0 0 0 0 0 -1.7108 -2.8271 3.6858 N 0 0 0 0 0 0 -2.4375 -1.8993 4.3352 C 0 0 0 0 0 0 -2.8184 -2.0101 5.5016 O 0 0 0 0 0 0 -2.7577 -0.6907 3.5168 C 0 0 0 0 0 0 -3.5337 0.3632 4.1471 C 0 0 0 0 0 0 -3.8431 1.4614 3.4187 C 0 0 0 0 0 0 -3.4195 1.6131 2.0263 C 0 0 0 0 0 0 -3.7306 2.5749 1.3315 O 0 0 0 0 0 0 -2.6734 0.5658 1.5578 N 0 0 0 0 0 0 -2.3596 -0.5755 2.2881 N 0 0 0 0 0 0 -2.0645 0.6162 0.2224 C 0 0 0 0 0 0 -1.0317 1.7227 0.0450 C 0 0 0 0 0 0 0.0421 1.8429 0.9540 C 0 0 0 0 0 0 1.0021 2.8600 0.7881 C 0 0 0 0 0 0 0.8941 3.7613 -0.2882 C 0 0 0 0 0 0 -0.1744 3.6452 -1.1981 C 0 0 0 0 0 0 -1.1343 2.6276 -1.0331 C 0 0 0 0 0 0 1.0970 -6.8841 1.8661 C 0 0 0 0 0 0 1.8468 -9.4494 6.6552 H 0 0 0 0 0 0 0.1334 -9.8139 6.8970 H 0 0 0 0 0 0 0.9758 -10.4477 5.4848 H 0 0 0 0 0 0 1.5436 -8.9687 3.5707 H 0 0 0 0 0 0 -0.5652 -7.4119 7.0002 H 0 0 0 0 0 0 -1.4673 -2.6060 2.7321 H 0 0 0 0 0 0 -3.8531 0.2637 5.1744 H 0 0 0 0 0 0 -4.4193 2.2565 3.8677 H 0 0 0 0 0 0 -2.8617 0.7436 -0.5124 H 0 0 0 0 0 0 -1.5858 -0.3325 -0.0249 H 0 0 0 0 0 0 0.1315 1.1558 1.7828 H 0 0 0 0 0 0 1.8205 2.9507 1.4876 H 0 0 0 0 0 0 1.6281 4.5440 -0.4141 H 0 0 0 0 0 0 -0.2612 4.3403 -2.0206 H 0 0 0 0 0 0 -1.9555 2.5542 -1.7315 H 0 0 0 0 0 0 1.7233 -5.9974 1.7629 H 0 0 0 0 0 0 1.6736 -7.7494 1.5389 H 0 0 0 0 0 0 0.2400 -6.7732 1.2011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 20 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02627417 > 28.5463 > 0.000104258 > 1 > ZINC02627417-1342 $$$$ ZINC02627475 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -8.3194 4.3091 -2.9577 C 0 0 0 0 0 0 -8.5785 2.8571 -2.6010 C 0 0 0 0 0 0 -7.9342 2.2797 -1.4865 C 0 0 0 0 0 0 -8.1659 0.9323 -1.1343 C 0 0 0 0 0 0 -9.0491 0.1576 -1.9243 C 0 0 0 0 0 0 -9.6928 0.7318 -3.0367 C 0 0 0 0 0 0 -9.4626 2.0768 -3.3774 C 0 0 0 0 0 0 -10.3507 2.8182 -4.8907 Br 0 0 0 0 0 0 -7.4646 0.4332 -0.0034 N 0 0 0 0 0 0 -7.6072 -0.7210 0.6746 C 0 0 0 0 0 0 -8.4398 -1.5856 0.4148 O 0 0 0 0 0 0 -6.6634 -0.9299 1.8621 C 0 0 0 0 0 0 -5.5907 0.0048 1.7956 O 0 0 0 0 0 0 -4.6727 0.0415 2.7774 C 0 0 0 0 0 0 -4.7123 -0.6990 3.7589 O 0 0 0 0 0 0 -3.6256 1.0764 2.5169 C 0 0 0 0 0 0 -3.2941 1.3548 1.1692 C 0 0 0 0 0 0 -2.3046 2.3033 0.8858 C 0 0 0 0 0 0 -1.6550 2.9819 1.8405 N 0 0 0 0 0 0 -1.9504 2.7437 3.1334 C 0 0 0 0 0 0 -2.9356 1.7977 3.5370 C 0 0 0 0 0 0 -3.1955 1.6314 4.9241 C 0 0 0 0 0 0 -2.4875 2.3725 5.8879 C 0 0 0 0 0 0 -1.5111 3.2961 5.4845 C 0 0 0 0 0 0 -1.2541 3.4745 4.1147 C 0 0 0 0 0 0 -1.9131 2.6193 -0.5412 C 0 0 0 0 0 0 -7.9037 4.3834 -3.9631 H 0 0 0 0 0 0 -9.2500 4.8769 -2.9300 H 0 0 0 0 0 0 -7.6180 4.7761 -2.2662 H 0 0 0 0 0 0 -7.2597 2.8831 -0.8964 H 0 0 0 0 0 0 -9.2492 -0.8803 -1.7061 H 0 0 0 0 0 0 -10.3669 0.1365 -3.6345 H 0 0 0 0 0 0 -6.7497 1.0336 0.3799 H 0 0 0 0 0 0 -6.2799 -1.9517 1.8401 H 0 0 0 0 0 0 -7.2315 -0.8047 2.7857 H 0 0 0 0 0 0 -3.7713 0.8274 0.3553 H 0 0 0 0 0 0 -3.9377 0.9400 5.2896 H 0 0 0 0 0 0 -2.6948 2.2300 6.9403 H 0 0 0 0 0 0 -0.9633 3.8675 6.2203 H 0 0 0 0 0 0 -0.5088 4.1853 3.7939 H 0 0 0 0 0 0 -1.9900 1.7328 -1.1706 H 0 0 0 0 0 0 -0.8849 2.9795 -0.5923 H 0 0 0 0 0 0 -2.5662 3.3916 -0.9469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02627475 > -36.5982 > 8.63973e-05 > 1 > ZINC02627475-1343 $$$$ ZINC02627931 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.4907 2.4794 -3.0903 C 0 0 0 0 0 0 0.3514 2.7536 -1.6069 C 0 0 0 0 0 0 0.1444 1.6891 -0.7073 C 0 0 0 0 0 0 0.0100 1.9483 0.6694 C 0 0 0 0 0 0 0.0839 3.2686 1.1531 C 0 0 0 0 0 0 0.3003 4.3437 0.2583 C 0 0 0 0 0 0 0.4227 4.0757 -1.1220 C 0 0 0 0 0 0 0.3670 5.7036 0.6609 N 0 0 0 0 0 0 0.6287 6.2318 1.8691 C 0 0 0 0 0 0 0.8616 5.5687 2.8789 O 0 0 0 0 0 0 0.6276 7.7746 1.9445 C 0 0 1 0 0 0 -0.2447 8.1456 1.4019 H 0 0 0 0 0 0 0.5266 8.2962 3.3884 C 0 0 0 0 0 0 1.8274 8.3058 1.3780 O 0 0 0 0 0 0 1.9931 8.4160 0.0427 C 0 0 0 0 0 0 1.1404 8.0740 -0.7804 O 0 0 0 0 0 0 3.3153 8.9886 -0.3384 C 0 0 0 0 0 0 4.2905 9.3361 0.6270 C 0 0 0 0 0 0 5.5324 9.8747 0.2296 C 0 0 0 0 0 0 5.8410 10.0817 -1.1297 C 0 0 0 0 0 0 4.8495 9.7262 -2.0921 C 0 0 0 0 0 0 3.6075 9.1886 -1.7056 C 0 0 0 0 0 0 5.4467 10.0678 -3.7151 S 0 0 0 0 0 0 6.9418 10.6454 -2.9774 C 0 0 0 0 0 0 7.0241 10.6030 -1.6435 N 0 0 0 0 0 0 -0.4812 2.5499 -3.5790 H 0 0 0 0 0 0 1.1642 3.1986 -3.5574 H 0 0 0 0 0 0 0.8923 1.4811 -3.2668 H 0 0 0 0 0 0 0.0852 0.6717 -1.0671 H 0 0 0 0 0 0 -0.1526 1.1331 1.3592 H 0 0 0 0 0 0 -0.0350 3.4322 2.2137 H 0 0 0 0 0 0 0.5791 4.8873 -1.8183 H 0 0 0 0 0 0 0.3049 6.3864 -0.0846 H 0 0 0 0 0 0 1.3916 7.9931 3.9798 H 0 0 0 0 0 0 0.4730 9.3843 3.4091 H 0 0 0 0 0 0 -0.3643 7.9092 3.8842 H 0 0 0 0 0 0 4.0993 9.1921 1.6815 H 0 0 0 0 0 0 6.2726 10.1368 0.9695 H 0 0 0 0 0 0 2.8803 8.9311 -2.4625 H 0 0 0 0 0 0 7.7782 11.0250 -3.5474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 M END > ZINC02627931 > 11_R_14_9_13_12 > -10.3763 > 0.000105564 > 1 > 11_R_14_9_13_12 > 11_R_14_9_13_12 > ZINC02627931-1344 $$$$ ZINC02630197 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.0344 10.0818 0.5763 C 0 0 0 0 0 0 -0.2698 9.6161 0.8073 C 0 0 0 0 0 0 -0.5532 8.2475 0.6560 C 0 0 0 0 0 0 0.4425 7.3277 0.2735 C 0 0 0 0 0 0 1.7622 7.7979 0.0350 C 0 0 0 0 0 0 2.0445 9.1800 0.1944 C 0 0 0 0 0 0 2.7455 6.8418 -0.3417 C 0 0 0 0 0 0 2.3581 5.4899 -0.4586 C 0 0 0 0 0 0 1.0261 5.1248 -0.2045 C 0 0 0 0 0 0 0.1003 6.0305 0.1583 N 0 0 0 0 0 0 0.5371 3.7457 -0.3117 C 0 0 0 0 0 0 -0.7391 3.2774 -0.1149 C 0 0 0 0 0 0 -0.8630 1.8685 -0.3029 C 0 0 0 0 0 0 0.3229 1.2716 -0.6423 C 0 0 0 0 0 0 1.6180 2.4351 -0.7376 S 0 0 0 0 0 0 4.1751 7.1964 -0.6328 C 0 0 0 0 0 0 4.4907 8.1540 -1.3350 O 0 0 0 0 0 0 5.0647 6.3807 -0.0539 N 0 0 0 0 0 0 6.5129 6.4994 -0.1570 C 0 0 0 0 0 0 7.0189 5.8479 -1.4610 C 0 0 0 0 0 0 8.5523 5.8935 -1.5528 C 0 0 0 0 0 0 9.1999 5.2362 -0.3238 C 0 0 0 0 0 0 8.7074 5.8942 0.9742 C 0 0 0 0 0 0 7.1746 5.8493 1.0733 C 0 0 0 0 0 0 10.5987 5.3829 -0.3983 O 0 0 0 0 0 0 1.2625 11.1335 0.6885 H 0 0 0 0 0 0 -1.0500 10.3045 1.0993 H 0 0 0 0 0 0 -1.5520 7.8811 0.8335 H 0 0 0 0 0 0 3.0334 9.5781 0.0237 H 0 0 0 0 0 0 3.0745 4.7475 -0.7766 H 0 0 0 0 0 0 -1.5767 3.9042 0.1556 H 0 0 0 0 0 0 -1.8058 1.3537 -0.1839 H 0 0 0 0 0 0 0.5162 0.2273 -0.8428 H 0 0 0 0 0 0 4.6781 5.6490 0.5213 H 0 0 0 0 0 0 6.7787 7.5596 -0.1682 H 0 0 0 0 0 0 6.6835 4.8115 -1.5163 H 0 0 0 0 0 0 6.5901 6.3583 -2.3250 H 0 0 0 0 0 0 8.8754 6.9332 -1.6298 H 0 0 0 0 0 0 8.8799 5.3989 -2.4677 H 0 0 0 0 0 0 8.9630 4.1707 -0.3062 H 0 0 0 0 0 0 9.0427 6.9320 1.0124 H 0 0 0 0 0 0 9.1506 5.3966 1.8376 H 0 0 0 0 0 0 6.8556 6.3583 1.9839 H 0 0 0 0 0 0 6.8540 4.8109 1.1681 H 0 0 0 0 0 0 10.9182 4.9310 -1.1652 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC02630197 > -36.6607 > 8.6675e-05 > 1 > ZINC02630197-1345 $$$$ ZINC02631220 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.3497 0.4179 0.1034 C 0 0 0 0 0 0 -2.6820 1.7552 -0.0130 C 0 0 0 0 0 0 -1.2927 2.0651 0.0083 C 0 0 0 0 0 0 -1.2461 3.4280 -0.0931 C 0 0 0 0 0 0 -2.5558 3.8683 -0.2146 N 0 0 0 0 0 0 -3.4259 2.8382 -0.1426 N 0 0 0 0 0 0 -3.0522 5.1826 -0.3798 C 0 0 0 0 0 0 -4.1276 5.6322 0.4169 C 0 0 0 0 0 0 -4.6318 6.9382 0.2564 C 0 0 0 0 0 0 -4.0684 7.7966 -0.7063 C 0 0 0 0 0 0 -3.0044 7.3491 -1.5122 C 0 0 0 0 0 0 -2.4984 6.0435 -1.3528 C 0 0 0 0 0 0 -4.5514 9.0510 -0.8605 F 0 0 0 0 0 0 -0.0607 4.3397 -0.1024 C 0 0 0 0 0 0 -0.1832 1.2003 0.0859 N 0 0 0 0 0 0 0.2042 -0.0127 -1.0622 S 0 0 0 0 0 0 1.6385 -0.2619 -0.8648 O 0 0 0 0 0 0 -0.8022 -1.0700 -0.8933 O 0 0 0 0 0 0 -0.0482 0.8392 -2.6157 C 0 0 0 0 0 0 -1.2831 0.7316 -3.2834 C 0 0 0 0 0 0 -1.5001 1.4605 -4.4695 C 0 0 0 0 0 0 -0.4831 2.2946 -4.9811 C 0 0 0 0 0 0 -0.6985 3.0325 -6.1631 C 0 0 0 0 0 0 0.3173 3.8654 -6.6713 C 0 0 0 0 0 0 1.5521 3.9633 -6.0009 C 0 0 0 0 0 0 1.7744 3.2293 -4.8196 C 0 0 0 0 0 0 0.7607 2.3947 -4.3055 C 0 0 0 0 0 0 0.9756 1.6628 -3.1202 C 0 0 0 0 0 0 -4.3514 0.5070 0.5236 H 0 0 0 0 0 0 -3.4364 -0.0626 -0.8699 H 0 0 0 0 0 0 -2.7784 -0.2464 0.7517 H 0 0 0 0 0 0 -4.5653 4.9698 1.1501 H 0 0 0 0 0 0 -5.4531 7.2825 0.8671 H 0 0 0 0 0 0 -2.5846 8.0093 -2.2565 H 0 0 0 0 0 0 -1.6967 5.7020 -1.9901 H 0 0 0 0 0 0 0.2596 4.5443 -1.1238 H 0 0 0 0 0 0 -0.2863 5.2877 0.3859 H 0 0 0 0 0 0 0.7789 3.8911 0.4276 H 0 0 0 0 0 0 0.6598 1.5600 0.5009 H 0 0 0 0 0 0 -2.0590 0.1008 -2.8751 H 0 0 0 0 0 0 -2.4504 1.3809 -4.9776 H 0 0 0 0 0 0 -1.6417 2.9632 -6.6858 H 0 0 0 0 0 0 0.1494 4.4280 -7.5785 H 0 0 0 0 0 0 2.3308 4.6005 -6.3951 H 0 0 0 0 0 0 2.7264 3.3093 -4.3146 H 0 0 0 0 0 0 1.9118 1.7294 -2.5857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 M END > ZINC02631220 > -24.1843 > 4.66149e-05 > 1 > ZINC02631220-1346 $$$$ ZINC02631824 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.9722 5.7658 4.7565 C 0 0 0 0 0 0 -5.8523 4.7374 3.6505 C 0 0 0 0 0 0 -5.7066 3.3727 3.9644 C 0 0 0 0 0 0 -5.5989 2.4180 2.9358 C 0 0 0 0 0 0 -5.6318 2.8094 1.5788 C 0 0 0 0 0 0 -5.7773 4.1894 1.2624 C 0 0 0 0 0 0 -5.8848 5.1395 2.3002 C 0 0 0 0 0 0 -5.8010 4.8420 -0.4273 S 0 0 0 0 0 0 -6.4883 6.1415 -0.4227 O 0 0 0 0 0 0 -6.2085 3.8009 -1.3812 O 0 0 0 0 0 0 -4.1408 5.1888 -0.7360 N 0 0 1 0 0 0 -3.2015 4.1653 -0.6134 N 0 0 0 0 0 0 -2.4323 4.3573 0.3986 C 0 0 0 0 0 0 -1.4284 3.4027 0.7914 C 0 0 0 0 0 0 -0.5028 3.4382 1.7965 C 0 0 0 0 0 0 0.2106 2.2089 1.7205 C 0 0 0 0 0 0 -0.3302 1.5071 0.6779 C 0 0 0 0 0 0 -1.3302 2.2309 0.1024 O 0 0 0 0 0 0 -0.0424 0.1912 0.1099 C 0 0 0 0 0 0 0.9821 -0.6196 0.6517 C 0 0 0 0 0 0 1.2591 -1.8888 0.1058 C 0 0 0 0 0 0 0.5158 -2.3644 -0.9889 C 0 0 0 0 0 0 -0.5053 -1.5686 -1.5372 C 0 0 0 0 0 0 -0.7826 -0.2995 -0.9917 C 0 0 0 0 0 0 0.7827 -3.5844 -1.5123 F 0 0 0 0 0 0 -5.5086 1.7278 0.5177 C 0 0 0 0 0 0 -4.9833 6.0979 5.0730 H 0 0 0 0 0 0 -6.5362 6.6370 4.4211 H 0 0 0 0 0 0 -6.4875 5.3473 5.6217 H 0 0 0 0 0 0 -5.6813 3.0500 4.9959 H 0 0 0 0 0 0 -5.4926 1.3749 3.1980 H 0 0 0 0 0 0 -5.9924 6.1844 2.0469 H 0 0 0 0 0 0 -4.0812 5.6109 -1.6618 H 0 0 0 0 0 0 -2.5152 5.2540 1.0167 H 0 0 0 0 0 0 -0.3592 4.2453 2.4999 H 0 0 0 0 0 0 1.0183 1.8729 2.3523 H 0 0 0 0 0 0 1.5684 -0.2787 1.4924 H 0 0 0 0 0 0 2.0427 -2.5032 0.5237 H 0 0 0 0 0 0 -1.0747 -1.9356 -2.3782 H 0 0 0 0 0 0 -1.5726 0.2933 -1.4318 H 0 0 0 0 0 0 -4.7301 1.9670 -0.2058 H 0 0 0 0 0 0 -5.2553 0.7630 0.9572 H 0 0 0 0 0 0 -6.4521 1.6100 -0.0160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02631824 > 29.7982 > 0.000110299 > 1 > 11_R_8_12_33 > 11_R_8_12_33 > ZINC02631824-1347 $$$$ ZINC02634868 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.3778 3.2189 7.2948 C 0 0 0 0 0 0 -2.0461 3.2001 5.8170 C 0 0 0 0 0 0 -0.8851 3.8344 5.3451 C 0 0 0 0 0 0 -0.5969 3.8143 3.9710 C 0 0 0 0 0 0 -1.4429 3.1688 3.0502 C 0 0 0 0 0 0 -2.6171 2.5145 3.5205 C 0 0 0 0 0 0 -2.9061 2.5502 4.9109 C 0 0 0 0 0 0 -3.4537 1.8708 2.5587 C 0 0 0 0 0 0 -3.0646 1.9343 1.1992 C 0 0 0 0 0 0 -1.8906 2.6089 0.8472 C 0 0 0 0 0 0 -1.1011 3.2089 1.7475 N 0 0 0 0 0 0 -1.4501 2.7008 -0.5973 C 0 0 0 0 0 0 -4.7124 1.1316 2.8899 C 0 0 0 0 0 0 -4.9433 0.5559 3.9525 O 0 0 0 0 0 0 -5.5898 1.1568 1.8708 O 0 0 0 0 0 0 -6.8518 0.5095 2.0024 C 0 0 0 0 0 0 -7.6575 0.6725 0.7099 C 0 0 0 0 0 0 -8.7112 0.0551 0.5788 O 0 0 0 0 0 0 -7.1407 1.4985 -0.2156 N 0 0 0 0 0 0 -7.6026 1.8301 -1.5180 C 0 0 0 0 0 0 -8.9263 1.5990 -1.9660 C 0 0 0 0 0 0 -9.3105 1.9704 -3.2692 C 0 0 0 0 0 0 -8.3824 2.5799 -4.1341 C 0 0 0 0 0 0 -7.0679 2.8210 -3.6924 C 0 0 0 0 0 0 -6.6790 2.4511 -2.3905 C 0 0 0 0 0 0 -5.0568 2.7613 -1.8753 Cl 0 0 0 0 0 0 -2.8097 2.2670 7.6059 H 0 0 0 0 0 0 -1.4858 3.3940 7.8971 H 0 0 0 0 0 0 -3.0973 4.0094 7.5094 H 0 0 0 0 0 0 -0.2167 4.3397 6.0275 H 0 0 0 0 0 0 0.2892 4.3037 3.5991 H 0 0 0 0 0 0 -3.7894 2.0875 5.3195 H 0 0 0 0 0 0 -3.6469 1.4579 0.4236 H 0 0 0 0 0 0 -0.3715 2.8452 -0.6692 H 0 0 0 0 0 0 -1.9419 3.5426 -1.0845 H 0 0 0 0 0 0 -1.7060 1.7905 -1.1392 H 0 0 0 0 0 0 -6.7179 -0.5549 2.2041 H 0 0 0 0 0 0 -7.4201 0.9389 2.8294 H 0 0 0 0 0 0 -6.2411 1.8859 0.0348 H 0 0 0 0 0 0 -9.6684 1.1444 -1.3271 H 0 0 0 0 0 0 -10.3222 1.7879 -3.6029 H 0 0 0 0 0 0 -8.6791 2.8645 -5.1335 H 0 0 0 0 0 0 -6.3544 3.2917 -4.3526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 M END > ZINC02634868 > -44.9737 > 0.000140079 > 1 > ZINC02634868-1348 $$$$ ZINC02635116 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.5113 13.2318 4.0284 C 0 0 0 0 0 0 -4.3521 11.9701 3.1913 C 0 0 0 0 0 0 -3.2666 11.7274 2.6728 O 0 0 0 0 0 0 -5.4521 11.2087 3.0644 N 0 0 0 0 0 0 -5.6125 9.9805 2.3649 C 0 0 0 0 0 0 -6.9208 9.6190 1.9831 C 0 0 0 0 0 0 -7.1548 8.4074 1.3075 C 0 0 0 0 0 0 -6.0859 7.5394 1.0170 C 0 0 0 0 0 0 -4.7661 7.8766 1.4069 C 0 0 0 0 0 0 -4.5442 9.0954 2.0799 C 0 0 0 0 0 0 -3.6642 7.0813 1.1791 O 0 0 0 0 0 0 -3.8425 5.8707 0.4506 C 0 0 0 0 0 0 -2.4948 5.1387 0.2970 C 0 0 0 0 0 0 -1.4578 5.7941 0.4252 O 0 0 0 0 0 0 -2.4924 3.8147 -0.0240 N 0 0 0 0 0 0 -1.3441 2.9907 0.2206 C 0 0 0 0 0 0 -0.0776 3.3213 -0.3212 C 0 0 0 0 0 0 1.0486 2.5182 -0.0559 C 0 0 0 0 0 0 0.9233 1.3727 0.7519 C 0 0 0 0 0 0 -0.3314 1.0268 1.2873 C 0 0 0 0 0 0 -1.4593 1.8250 1.0163 C 0 0 0 0 0 0 -3.0213 1.3453 1.6744 S 0 0 0 0 0 0 -4.0619 1.9495 0.3931 C 0 0 0 0 0 0 -3.6876 3.0939 -0.3492 C 0 0 0 0 0 0 -4.5027 3.5005 -1.4340 C 0 0 0 0 0 0 -5.6942 2.8108 -1.7313 C 0 0 0 0 0 0 -6.0776 1.6999 -0.9568 C 0 0 0 0 0 0 -5.2576 1.2660 0.1017 C 0 0 0 0 0 0 -4.8393 12.9845 5.0379 H 0 0 0 0 0 0 -3.5595 13.7593 4.1015 H 0 0 0 0 0 0 -5.2375 13.9049 3.5732 H 0 0 0 0 0 0 -6.2872 11.5853 3.4814 H 0 0 0 0 0 0 -7.7557 10.2704 2.1966 H 0 0 0 0 0 0 -8.1591 8.1414 1.0120 H 0 0 0 0 0 0 -6.3082 6.6188 0.5002 H 0 0 0 0 0 0 -3.5327 9.3292 2.3786 H 0 0 0 0 0 0 -4.2404 6.0988 -0.5381 H 0 0 0 0 0 0 -4.5465 5.2302 0.9840 H 0 0 0 0 0 0 0.0406 4.2030 -0.9352 H 0 0 0 0 0 0 2.0109 2.7875 -0.4674 H 0 0 0 0 0 0 1.7877 0.7589 0.9599 H 0 0 0 0 0 0 -0.4314 0.1441 1.9019 H 0 0 0 0 0 0 -4.2176 4.3408 -2.0509 H 0 0 0 0 0 0 -6.3131 3.1309 -2.5579 H 0 0 0 0 0 0 -6.9907 1.1685 -1.1843 H 0 0 0 0 0 0 -5.5366 0.3981 0.6817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02635116 > 46.6122 > 6.76814e-05 > 1 > ZINC02635116-1349 $$$$ ZINC02635162 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.2429 7.3841 -1.5046 C 0 0 0 0 0 0 -1.2288 6.6200 -0.6805 C 0 0 0 0 0 0 -1.2036 5.3286 -0.2400 C 0 0 0 0 0 0 -2.3899 5.0822 0.5098 C 0 0 0 0 0 0 -3.1216 6.2473 0.5120 C 0 0 0 0 0 0 -2.4065 7.1904 -0.2219 N 0 0 0 0 0 0 -2.8035 8.5207 -0.4710 C 0 0 0 0 0 0 -2.3755 9.5540 0.3862 C 0 0 0 0 0 0 -2.7725 10.8827 0.1367 C 0 0 0 0 0 0 -3.5962 11.1759 -0.9687 C 0 0 0 0 0 0 -4.0239 10.1414 -1.8249 C 0 0 0 0 0 0 -3.6274 8.8124 -1.5763 C 0 0 0 0 0 0 -4.4471 6.5731 1.1428 C 0 0 0 0 0 0 -2.8196 3.8317 1.1863 C 0 0 0 0 0 0 -3.8778 3.7108 1.8031 O 0 0 0 0 0 0 -1.9139 2.8554 1.0416 O 0 0 0 0 0 0 -2.1604 1.5789 1.6259 C 0 0 0 0 0 0 -0.9885 0.6367 1.3411 C 0 0 0 0 0 0 -1.0459 -0.5193 1.7535 O 0 0 0 0 0 0 0.0341 1.1670 0.6458 N 0 0 0 0 0 0 1.2505 0.5871 0.2190 C 0 0 0 0 0 0 2.1042 1.4493 -0.5016 C 0 0 0 0 0 0 3.3407 0.9669 -0.9710 C 0 0 0 0 0 0 3.6937 -0.3657 -0.7085 C 0 0 0 0 0 0 2.7872 -1.1580 0.0158 C 0 0 0 0 0 0 1.6041 -0.6925 0.4636 N 0 0 0 0 0 0 5.1970 -1.0070 -1.2610 Cl 0 0 0 0 0 0 -0.7042 7.7519 -2.4215 H 0 0 0 0 0 0 0.1442 8.2410 -0.9528 H 0 0 0 0 0 0 0.6029 6.7563 -1.7844 H 0 0 0 0 0 0 -0.4100 4.6246 -0.4387 H 0 0 0 0 0 0 -1.7456 9.3223 1.2328 H 0 0 0 0 0 0 -2.4459 11.6756 0.7938 H 0 0 0 0 0 0 -3.9012 12.1951 -1.1593 H 0 0 0 0 0 0 -4.6563 10.3661 -2.6715 H 0 0 0 0 0 0 -3.9528 8.0146 -2.2281 H 0 0 0 0 0 0 -4.4193 6.3792 2.2151 H 0 0 0 0 0 0 -4.7390 7.6142 1.0112 H 0 0 0 0 0 0 -5.2364 5.9549 0.7149 H 0 0 0 0 0 0 -3.0733 1.1405 1.2185 H 0 0 0 0 0 0 -2.2857 1.6682 2.7066 H 0 0 0 0 0 0 -0.1149 2.1326 0.4003 H 0 0 0 0 0 0 1.8295 2.4742 -0.7016 H 0 0 0 0 0 0 4.0084 1.6106 -1.5243 H 0 0 0 0 0 0 3.0148 -2.1893 0.2421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 M END > ZINC02635162 > -28.5469 > 0.000101419 > 1 > ZINC02635162-1350 $$$$ ZINC02635253 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.3523 2.5635 -2.4516 C 0 0 0 0 0 0 -1.2374 1.5221 -1.3255 C 0 0 1 0 0 0 -0.8942 2.0524 -0.4375 H 0 0 0 0 0 0 -2.5881 0.8866 -0.9576 C 0 0 0 0 0 0 -3.5941 1.1458 -1.6195 O 0 0 0 0 0 0 -2.5736 0.0654 0.1039 N 0 0 0 0 0 0 -3.6249 -0.7142 0.6566 C 0 0 0 0 0 0 -4.9934 -0.3893 0.5032 C 0 0 0 0 0 0 -5.9569 -1.2086 1.1085 C 0 0 0 0 0 0 -5.6206 -2.3548 1.8800 C 0 0 0 0 0 0 -4.2479 -2.6533 2.0264 C 0 0 0 0 0 0 -3.2479 -1.8419 1.4264 C 0 0 0 0 0 0 -1.8960 -2.0943 1.5399 O 0 0 0 0 0 0 -1.4718 -3.1709 2.3604 C 0 0 0 0 0 0 -6.8847 -2.9234 2.3257 C 0 0 0 0 0 0 -7.3053 -4.0289 3.1011 C 0 0 0 0 0 0 -8.6778 -4.2709 3.3291 C 0 0 0 0 0 0 -9.6583 -3.4127 2.7869 C 0 0 0 0 0 0 -9.2705 -2.3035 2.0109 C 0 0 0 0 0 0 -7.9014 -2.0785 1.7945 C 0 0 0 0 0 0 -7.3281 -1.0546 1.0691 O 0 0 0 0 0 0 0.0051 0.2636 -1.7658 S 0 0 0 0 0 0 1.3822 0.5013 -0.6779 C 0 0 0 0 0 0 2.6771 0.6740 -1.2062 C 0 0 0 0 0 0 3.7679 0.8511 -0.3391 C 0 0 0 0 0 0 3.5348 0.8453 1.0460 C 0 0 0 0 0 0 2.2223 0.6602 1.5274 C 0 0 0 0 0 0 1.1635 0.4883 0.6812 N 0 3 0 0 0 0 -0.0125 0.3193 1.1783 O 0 5 0 0 0 0 -0.3969 3.0549 -2.6322 H 0 0 0 0 0 0 -1.6727 2.0982 -3.3846 H 0 0 0 0 0 0 -2.0806 3.3359 -2.2013 H 0 0 0 0 0 0 -1.6538 -0.0821 0.5256 H 0 0 0 0 0 0 -5.3188 0.4728 -0.0582 H 0 0 0 0 0 0 -3.9907 -3.5216 2.6108 H 0 0 0 0 0 0 -0.3824 -3.2040 2.3701 H 0 0 0 0 0 0 -1.8069 -3.0439 3.3906 H 0 0 0 0 0 0 -1.8275 -4.1280 1.9769 H 0 0 0 0 0 0 -6.5662 -4.6941 3.5220 H 0 0 0 0 0 0 -8.9800 -5.1210 3.9238 H 0 0 0 0 0 0 -10.7061 -3.6055 2.9661 H 0 0 0 0 0 0 -10.0065 -1.6361 1.5877 H 0 0 0 0 0 0 2.8203 0.6684 -2.2769 H 0 0 0 0 0 0 4.7668 0.9865 -0.7321 H 0 0 0 0 0 0 4.3527 0.9774 1.7407 H 0 0 0 0 0 0 1.9518 0.6365 2.5727 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M CHG 2 28 1 29 -1 M END > ZINC02635253 > 2_S_22_4_1_3 > 9.13439 > 9.398e-05 > 1 > 2_S_22_4_1_3 > 2_S_22_4_1_3 > ZINC02635253-1351 $$$$ ZINC02635285 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.5236 -1.8680 -1.4958 C 0 0 0 0 0 0 -0.6498 -0.9804 -0.6695 C 0 0 0 0 0 0 -0.8657 0.2822 -0.1994 C 0 0 0 0 0 0 0.2790 0.6904 0.5442 C 0 0 0 0 0 0 1.1822 -0.3468 0.5078 C 0 0 0 0 0 0 0.6077 -1.3737 -0.2375 N 0 0 0 0 0 0 1.1971 -2.6240 -0.5177 C 0 0 0 0 0 0 1.0561 -3.6873 0.3961 C 0 0 0 0 0 0 1.6453 -4.9362 0.1161 C 0 0 0 0 0 0 2.3740 -5.1198 -1.0762 C 0 0 0 0 0 0 2.5144 -4.0552 -1.9892 C 0 0 0 0 0 0 1.9256 -2.8060 -1.7100 C 0 0 0 0 0 0 2.5530 -0.4762 1.1113 C 0 0 0 0 0 0 0.5166 1.9755 1.2494 C 0 0 0 0 0 0 1.5430 2.2383 1.8769 O 0 0 0 0 0 0 -0.5220 2.8088 1.1182 O 0 0 0 0 0 0 -0.4754 4.0941 1.7296 C 0 0 0 0 0 0 -1.7714 4.8574 1.4403 C 0 0 0 0 0 0 -1.9109 5.9919 1.8907 O 0 0 0 0 0 0 -2.6876 4.2163 0.6955 N 0 0 0 0 0 0 -3.9722 4.6203 0.2478 C 0 0 0 0 0 0 -4.5688 5.8745 0.5257 C 0 0 0 0 0 0 -5.8537 6.1712 0.0289 C 0 0 0 0 0 0 -6.5507 5.2238 -0.7455 C 0 0 0 0 0 0 -5.9607 3.9761 -1.0238 C 0 0 0 0 0 0 -4.6776 3.6781 -0.5284 C 0 0 0 0 0 0 -4.1121 2.4758 -0.7981 F 0 0 0 0 0 0 -1.0472 -2.1073 -2.4467 H 0 0 0 0 0 0 -1.7322 -2.8029 -0.9754 H 0 0 0 0 0 0 -2.4769 -1.3852 -1.7113 H 0 0 0 0 0 0 -1.7625 0.8600 -0.3708 H 0 0 0 0 0 0 0.4967 -3.5392 1.3084 H 0 0 0 0 0 0 1.5382 -5.7519 0.8163 H 0 0 0 0 0 0 2.8263 -6.0778 -1.2904 H 0 0 0 0 0 0 3.0738 -4.1956 -2.9027 H 0 0 0 0 0 0 2.0302 -1.9852 -2.4047 H 0 0 0 0 0 0 2.4985 -0.4217 2.1986 H 0 0 0 0 0 0 3.0465 -1.4125 0.8544 H 0 0 0 0 0 0 3.1991 0.3332 0.7711 H 0 0 0 0 0 0 -0.3540 4.0009 2.8104 H 0 0 0 0 0 0 0.3679 4.6713 1.3460 H 0 0 0 0 0 0 -2.4089 3.2873 0.4080 H 0 0 0 0 0 0 -4.0659 6.6257 1.1152 H 0 0 0 0 0 0 -6.3035 7.1300 0.2445 H 0 0 0 0 0 0 -7.5359 5.4537 -1.1254 H 0 0 0 0 0 0 -6.4885 3.2442 -1.6168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 M END > ZINC02635285 > -3.69032 > 0.0001203 > 1 > ZINC02635285-1352 $$$$ ZINC02636182 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -6.1201 6.7111 1.6749 C 0 0 0 0 0 0 -7.4277 6.6307 2.1792 C 0 0 0 0 0 0 -8.3229 7.6902 1.9523 C 0 0 0 0 0 0 -7.9308 8.8191 1.2067 C 0 0 0 0 0 0 -6.6263 8.8985 0.6438 C 0 0 0 0 0 0 -5.7246 7.8373 0.9309 C 0 0 0 0 0 0 -6.1187 10.1026 -0.1967 C 0 0 0 0 0 0 -7.2044 11.0699 -0.7659 C 0 0 0 0 0 0 -7.1926 12.3198 0.1150 C 0 0 0 0 0 0 -5.7229 12.4630 0.4899 C 0 0 0 0 0 0 -5.2688 11.0214 0.7324 C 0 0 0 0 0 0 -5.3120 9.5695 -1.4108 C 0 0 0 0 0 0 -4.0859 9.6647 -1.4986 O 0 0 0 0 0 0 -6.0826 8.9144 -2.3047 O 0 0 0 0 0 0 -5.5033 8.2035 -3.3995 C 0 0 0 0 0 0 -5.0502 6.8050 -2.9536 C 0 0 0 0 0 0 -5.5851 5.8139 -3.4457 O 0 0 0 0 0 0 -4.0614 6.7623 -2.0474 N 0 0 0 0 0 0 -3.5636 5.6506 -1.3381 C 0 0 0 0 0 0 -2.6996 5.9098 -0.3517 N 0 0 0 0 0 0 -2.3247 4.7171 0.2619 C 0 0 0 0 0 0 -1.4316 4.5748 1.3451 C 0 0 0 0 0 0 -1.1329 3.3086 1.8864 C 0 0 0 0 0 0 -1.7303 2.1532 1.3475 C 0 0 0 0 0 0 -2.6263 2.2628 0.2672 C 0 0 0 0 0 0 -2.9178 3.5319 -0.2661 C 0 0 0 0 0 0 -3.9913 3.9497 -1.5982 S 0 0 0 0 0 0 -8.8318 9.8198 1.0838 F 0 0 0 0 0 0 -5.4152 5.9127 1.8616 H 0 0 0 0 0 0 -7.7383 5.7699 2.7535 H 0 0 0 0 0 0 -9.3212 7.6481 2.3617 H 0 0 0 0 0 0 -4.7020 7.8712 0.5835 H 0 0 0 0 0 0 -6.9248 11.4144 -1.7641 H 0 0 0 0 0 0 -8.1879 10.6271 -0.9094 H 0 0 0 0 0 0 -7.7942 12.1569 1.0104 H 0 0 0 0 0 0 -7.5857 13.1996 -0.3958 H 0 0 0 0 0 0 -5.5714 13.1029 1.3601 H 0 0 0 0 0 0 -5.1650 12.8942 -0.3428 H 0 0 0 0 0 0 -5.4778 10.7810 1.7761 H 0 0 0 0 0 0 -4.1898 10.9122 0.6192 H 0 0 0 0 0 0 -4.6713 8.7470 -3.8511 H 0 0 0 0 0 0 -6.2619 8.0997 -4.1759 H 0 0 0 0 0 0 -3.6932 7.6603 -1.7607 H 0 0 0 0 0 0 -0.9737 5.4606 1.7571 H 0 0 0 0 0 0 -0.4442 3.2244 2.7157 H 0 0 0 0 0 0 -1.4993 1.1815 1.7642 H 0 0 0 0 0 0 -3.0912 1.3837 -0.1554 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 M END > ZINC02636182 > 11.9426 > 8.95167e-05 > 1 > ZINC02636182-1353 $$$$ ZINC02638776 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.0004 -0.8552 2.9743 C 0 0 0 0 0 0 2.8252 0.4239 2.4528 S 0 0 0 0 0 0 1.5980 -0.3353 1.4292 C 0 0 0 0 0 0 1.7944 -1.6195 0.8800 C 0 0 0 0 0 0 0.8049 -2.1901 0.0570 C 0 0 0 0 0 0 -0.3815 -1.4830 -0.2164 C 0 0 0 0 0 0 -0.5936 -0.2031 0.3371 C 0 0 0 0 0 0 0.4106 0.3715 1.1537 C 0 0 0 0 0 0 -1.8042 0.4570 -0.0026 N 0 0 0 0 0 0 -2.4588 1.4316 0.6497 C 0 0 0 0 0 0 -2.0793 1.9014 1.7195 O 0 0 0 0 0 0 -3.7600 1.9880 0.0294 C 0 0 1 0 0 0 -4.0751 2.7616 0.7330 H 0 0 0 0 0 0 -3.5257 2.6927 -1.3205 C 0 0 0 0 0 0 -4.8104 3.3089 -1.8615 C 0 0 0 0 0 0 -4.7489 4.2870 -2.8745 C 0 0 0 0 0 0 -5.9330 4.8607 -3.3751 C 0 0 0 0 0 0 -7.1820 4.4594 -2.8642 C 0 0 0 0 0 0 -7.2502 3.4814 -1.8534 C 0 0 0 0 0 0 -6.0699 2.8967 -1.3500 C 0 0 0 0 0 0 -6.1601 1.8397 -0.2473 C 0 0 0 0 0 0 -4.9099 1.0690 -0.1286 N 0 0 0 0 0 0 -4.8464 -0.1497 -0.7242 C 0 0 0 0 0 0 -3.8881 -0.5144 -1.4105 O 0 0 0 0 0 0 -5.9551 -1.1068 -0.4900 C 0 0 0 0 0 0 -6.3323 -2.2102 -1.2070 C 0 0 0 0 0 0 -7.4397 -2.7861 -0.5234 C 0 0 0 0 0 0 -7.6530 -2.0009 0.5732 C 0 0 0 0 0 0 -6.7544 -0.9791 0.6124 O 0 0 0 0 0 0 4.7118 -0.4369 3.6864 H 0 0 0 0 0 0 3.4777 -1.6814 3.4566 H 0 0 0 0 0 0 4.5597 -1.2373 2.1205 H 0 0 0 0 0 0 2.6991 -2.1741 1.0716 H 0 0 0 0 0 0 0.9572 -3.1713 -0.3678 H 0 0 0 0 0 0 -1.1315 -1.9340 -0.8514 H 0 0 0 0 0 0 0.2914 1.3586 1.5751 H 0 0 0 0 0 0 -2.3214 0.0637 -0.7857 H 0 0 0 0 0 0 -2.7755 3.4763 -1.2022 H 0 0 0 0 0 0 -3.1359 1.9988 -2.0664 H 0 0 0 0 0 0 -3.7941 4.6021 -3.2703 H 0 0 0 0 0 0 -5.8828 5.6112 -4.1507 H 0 0 0 0 0 0 -8.0892 4.9033 -3.2480 H 0 0 0 0 0 0 -8.2140 3.1824 -1.4672 H 0 0 0 0 0 0 -6.3649 2.3367 0.7019 H 0 0 0 0 0 0 -7.0372 1.2258 -0.4530 H 0 0 0 0 0 0 -5.8586 -2.5542 -2.1153 H 0 0 0 0 0 0 -8.0033 -3.6673 -0.7952 H 0 0 0 0 0 0 -8.3608 -2.0276 1.3900 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC02638776 > 12_R_22_10_14_13 > 23.7164 > 6.57443e-05 > 1 > 12_R_22_10_14_13 > 12_R_22_10_14_13 > ZINC02638776-1354 $$$$ ZINC02639548 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 1.6047 3.3273 -0.3472 C 0 0 0 0 0 0 1.2376 1.9036 -0.0948 C 0 0 0 0 0 0 1.9950 0.9367 0.5223 C 0 0 0 0 0 0 1.3615 -0.3042 0.6064 N 0 0 0 0 0 0 0.1463 -0.2922 0.0538 C 0 0 0 0 0 0 -0.3112 1.2742 -0.5971 S 0 0 0 0 0 0 -0.7304 -1.4019 0.0007 N 0 0 0 0 0 0 -0.5145 -2.6794 0.3588 C 0 0 0 0 0 0 0.5699 -3.1372 0.7107 O 0 0 0 0 0 0 -1.6640 -3.5974 0.2161 C 0 0 0 0 0 0 -1.6361 -4.9798 0.0631 C 0 0 0 0 0 0 -2.9966 -5.4019 -0.0043 C 0 0 0 0 0 0 -3.5712 -6.6750 -0.1719 C 0 0 0 0 0 0 -4.9006 -6.4931 -0.1705 N 0 0 0 0 0 0 -5.1491 -5.1430 0.0082 N 0 0 0 0 0 0 -3.9384 -4.4818 0.1035 C 0 0 0 0 0 0 -3.3074 -2.8951 0.2981 S 0 0 0 0 0 0 -6.4734 -4.6374 0.0508 C 0 0 0 0 0 0 -6.7630 -3.4248 0.7164 C 0 0 0 0 0 0 -8.0808 -2.9271 0.7510 C 0 0 0 0 0 0 -9.1204 -3.6386 0.1224 C 0 0 0 0 0 0 -8.8422 -4.8508 -0.5372 C 0 0 0 0 0 0 -7.5248 -5.3486 -0.5708 C 0 0 0 0 0 0 -2.9592 -8.0332 -0.3340 C 0 0 0 0 0 0 0.9045 4.0011 0.1471 H 0 0 0 0 0 0 2.6046 3.5490 0.0269 H 0 0 0 0 0 0 1.5896 3.5474 -1.4148 H 0 0 0 0 0 0 2.9893 1.0415 0.9324 H 0 0 0 0 0 0 -1.6514 -1.2002 -0.3483 H 0 0 0 0 0 0 -0.8008 -5.6616 -0.0015 H 0 0 0 0 0 0 -5.9835 -2.8742 1.2189 H 0 0 0 0 0 0 -8.2952 -2.0015 1.2651 H 0 0 0 0 0 0 -10.1316 -3.2583 0.1505 H 0 0 0 0 0 0 -9.6381 -5.4022 -1.0165 H 0 0 0 0 0 0 -7.3200 -6.2804 -1.0785 H 0 0 0 0 0 0 -2.7444 -8.4796 0.6366 H 0 0 0 0 0 0 -3.6287 -8.7061 -0.8701 H 0 0 0 0 0 0 -2.0254 -7.9786 -0.8929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC02639548 > 32.5535 > 0.000145728 > 1 > ZINC02639548-1355 $$$$ ZINC02639711 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.5001 1.1278 1.1604 C 0 0 0 0 0 0 -4.2518 0.5132 -0.2246 C 0 0 0 0 0 0 -3.2676 -0.5715 -0.1555 N 0 0 0 0 0 0 -3.6590 -1.8707 -0.0698 C 0 0 0 0 0 0 -4.8364 -2.2291 -0.0651 O 0 0 0 0 0 0 -2.5434 -2.8751 0.0463 C 0 0 0 0 0 0 -2.8540 -4.2459 0.1984 C 0 0 0 0 0 0 -1.8316 -5.1977 0.3486 C 0 0 0 0 0 0 -0.4914 -4.7796 0.3587 C 0 0 0 0 0 0 -0.1734 -3.4168 0.2056 C 0 0 0 0 0 0 -1.1886 -2.4380 0.0253 C 0 0 0 0 0 0 -0.9489 -0.9654 -0.1456 C 0 0 0 0 0 0 -1.9541 -0.1439 -0.2004 N 0 0 0 0 0 0 0.4386 -0.3959 -0.2770 C 0 0 0 0 0 0 1.4256 -1.0773 -0.5462 O 0 0 0 0 0 0 0.4951 0.9398 -0.1212 N 0 0 0 0 0 0 1.6205 1.7867 -0.1632 C 0 0 0 0 0 0 1.4322 3.0922 0.0088 N 0 0 0 0 0 0 2.6247 3.8284 -0.0402 C 0 0 0 0 0 0 3.7284 3.0312 -0.2751 C 0 0 0 0 0 0 3.3021 1.3425 -0.4115 S 0 0 0 0 0 0 5.1560 3.4450 -0.4304 C 0 0 0 0 0 0 2.5593 5.2823 0.1501 C 0 0 0 0 0 0 3.5322 5.9554 0.9215 C 0 0 0 0 0 0 3.4674 7.3522 1.0953 C 0 0 0 0 0 0 2.4261 8.0885 0.4989 C 0 0 0 0 0 0 1.4489 7.4262 -0.2681 C 0 0 0 0 0 0 1.5159 6.0293 -0.4398 C 0 0 0 0 0 0 -3.5813 1.5304 1.5877 H 0 0 0 0 0 0 -5.2223 1.9420 1.0991 H 0 0 0 0 0 0 -4.8970 0.3855 1.8539 H 0 0 0 0 0 0 -3.8947 1.2850 -0.9084 H 0 0 0 0 0 0 -5.1966 0.1685 -0.6501 H 0 0 0 0 0 0 -3.8859 -4.5702 0.2082 H 0 0 0 0 0 0 -2.0764 -6.2440 0.4665 H 0 0 0 0 0 0 0.2993 -5.5052 0.4870 H 0 0 0 0 0 0 0.8734 -3.1633 0.2399 H 0 0 0 0 0 0 -0.3865 1.3985 0.0507 H 0 0 0 0 0 0 5.6478 3.5126 0.5398 H 0 0 0 0 0 0 5.7080 2.7256 -1.0358 H 0 0 0 0 0 0 5.2325 4.4155 -0.9216 H 0 0 0 0 0 0 4.3276 5.3981 1.3930 H 0 0 0 0 0 0 4.2151 7.8578 1.6892 H 0 0 0 0 0 0 2.3750 9.1596 0.6323 H 0 0 0 0 0 0 0.6470 7.9879 -0.7250 H 0 0 0 0 0 0 0.7640 5.5251 -1.0296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02639711 > 44.1128 > 8.15339e-05 > 1 > ZINC02639711-1356 $$$$ ZINC02642192 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.0977 3.2891 1.7106 C 0 0 0 0 0 0 0.2181 2.2117 0.6775 C 0 0 0 0 0 0 0.6866 2.5896 -0.6088 C 0 0 0 0 0 0 0.9879 1.5889 -1.5636 C 0 0 0 0 0 0 0.8053 0.2298 -1.2556 C 0 0 0 0 0 0 0.3291 -0.1434 0.0124 C 0 0 0 0 0 0 0.0372 0.8364 0.9791 C 0 0 0 0 0 0 -0.5387 0.3052 2.5204 Cl 0 0 0 0 0 0 0.8842 3.9727 -0.8816 N 0 0 0 0 0 0 0.8400 4.6201 -2.0597 C 0 0 0 0 0 0 0.5983 4.0807 -3.1374 O 0 0 0 0 0 0 1.0807 6.1365 -2.0153 C 0 0 0 0 0 0 -0.0909 6.8183 -1.5700 O 0 0 0 0 0 0 -0.4329 6.8548 -0.2731 C 0 0 0 0 0 0 0.2777 6.4049 0.6284 O 0 0 0 0 0 0 -1.7439 7.4947 -0.0377 C 0 0 0 0 0 0 -2.1913 7.9753 1.1605 C 0 0 0 0 0 0 -3.4227 8.5185 0.9879 O 0 0 0 0 0 0 -3.7938 8.3767 -0.3556 N 0 0 0 0 0 0 -2.7999 7.7445 -0.9663 C 0 0 0 0 0 0 -2.9431 7.4078 -2.3881 C 0 0 0 0 0 0 -3.3336 8.3976 -3.3159 C 0 0 0 0 0 0 -3.4590 8.0848 -4.6842 C 0 0 0 0 0 0 -3.1952 6.7766 -5.1342 C 0 0 0 0 0 0 -2.8151 5.7806 -4.2145 C 0 0 0 0 0 0 -2.6982 6.0943 -2.8464 C 0 0 0 0 0 0 -1.6250 8.0345 2.5399 C 0 0 0 0 0 0 0.7892 3.8882 1.9173 H 0 0 0 0 0 0 -0.8803 3.9485 1.3347 H 0 0 0 0 0 0 -0.4439 2.8935 2.6632 H 0 0 0 0 0 0 1.3680 1.8441 -2.5423 H 0 0 0 0 0 0 1.0332 -0.5260 -1.9930 H 0 0 0 0 0 0 0.1885 -1.1880 0.2490 H 0 0 0 0 0 0 0.9627 4.5766 -0.0729 H 0 0 0 0 0 0 1.9474 6.3707 -1.3944 H 0 0 0 0 0 0 1.3164 6.4861 -3.0208 H 0 0 0 0 0 0 -3.5365 9.4015 -2.9708 H 0 0 0 0 0 0 -3.7568 8.8490 -5.3876 H 0 0 0 0 0 0 -3.2872 6.5359 -6.1837 H 0 0 0 0 0 0 -2.6108 4.7755 -4.5559 H 0 0 0 0 0 0 -2.4097 5.3229 -2.1476 H 0 0 0 0 0 0 -0.6675 8.5548 2.5424 H 0 0 0 0 0 0 -2.2977 8.5619 3.2165 H 0 0 0 0 0 0 -1.4674 7.0311 2.9348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02642192 > -12.9252 > 9.96446e-05 > 1 > ZINC02642192-1357 $$$$ ZINC02642779 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.4883 3.3258 -3.2793 C 0 0 0 0 0 0 -5.2908 3.5954 -1.7776 C 0 0 1 0 0 0 -5.4367 4.6659 -1.6172 H 0 0 0 0 0 0 -6.3012 2.8270 -0.8990 C 0 0 0 0 0 0 -6.9077 1.8645 -1.3675 O 0 0 0 0 0 0 -6.4230 3.2702 0.3637 N 0 0 0 0 0 0 -7.2858 2.8336 1.3922 C 0 0 0 0 0 0 -6.9012 3.2053 2.6973 C 0 0 0 0 0 0 -7.7059 2.8306 3.7895 C 0 0 0 0 0 0 -8.8811 2.1022 3.5476 C 0 0 0 0 0 0 -9.1984 1.7835 2.2164 C 0 0 0 0 0 0 -8.4278 2.1479 1.1719 N 0 0 0 0 0 0 -9.9046 1.6179 4.8494 Cl 0 0 0 0 0 0 -3.9512 3.2232 -1.4462 O 0 0 0 0 0 0 -3.3193 3.7167 -0.3549 C 0 0 0 0 0 0 -3.8610 4.5055 0.4246 O 0 0 0 0 0 0 -1.9329 3.1720 -0.2000 C 0 0 0 0 0 0 -1.6964 1.8548 -0.6687 C 0 0 0 0 0 0 -0.4377 1.2460 -0.5346 C 0 0 0 0 0 0 0.6144 1.9461 0.0734 C 0 0 0 0 0 0 0.4136 3.2591 0.5399 C 0 0 0 0 0 0 -0.8557 3.8922 0.4070 C 0 0 0 0 0 0 -0.9769 5.2286 0.8736 C 0 0 0 0 0 0 0.1107 5.8979 1.4661 C 0 0 0 0 0 0 1.3495 5.2505 1.6019 C 0 0 0 0 0 0 1.4996 3.9336 1.1361 C 0 0 0 0 0 0 -5.3137 2.2760 -3.5191 H 0 0 0 0 0 0 -6.5038 3.5709 -3.5924 H 0 0 0 0 0 0 -4.8016 3.9229 -3.8787 H 0 0 0 0 0 0 -5.7506 3.9797 0.6237 H 0 0 0 0 0 0 -5.9929 3.7628 2.8759 H 0 0 0 0 0 0 -7.4253 3.0984 4.7974 H 0 0 0 0 0 0 -10.0946 1.2285 1.9813 H 0 0 0 0 0 0 -2.4901 1.2812 -1.1269 H 0 0 0 0 0 0 -0.2815 0.2388 -0.8935 H 0 0 0 0 0 0 1.5791 1.4706 0.1755 H 0 0 0 0 0 0 -1.8957 5.7849 0.7865 H 0 0 0 0 0 0 -0.0075 6.9135 1.8151 H 0 0 0 0 0 0 2.1844 5.7641 2.0564 H 0 0 0 0 0 0 2.4573 3.4438 1.2359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC02642779 > 2_S_14_4_1_3 > -24.244 > 8.35759e-05 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC02642779-1358 $$$$ ZINC02642780 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.6368 7.5397 3.1396 C 0 0 0 0 0 0 -4.1988 7.5465 1.6649 C 0 0 2 0 0 0 -3.3352 8.2104 1.5850 H 0 0 0 0 0 0 -5.3039 8.0659 0.7203 C 0 0 0 0 0 0 -6.4710 8.0990 1.1080 O 0 0 0 0 0 0 -4.8919 8.4288 -0.5063 N 0 0 0 0 0 0 -5.6262 8.9897 -1.5737 C 0 0 0 0 0 0 -5.0206 8.8793 -2.8428 C 0 0 0 0 0 0 -5.6679 9.4224 -3.9683 C 0 0 0 0 0 0 -6.9001 10.0718 -3.7945 C 0 0 0 0 0 0 -7.4281 10.1494 -2.4946 C 0 0 0 0 0 0 -6.8033 9.6321 -1.4177 N 0 0 0 0 0 0 -7.7362 10.7562 -5.1395 Cl 0 0 0 0 0 0 -3.8294 6.2097 1.3197 O 0 0 0 0 0 0 -3.0106 5.9393 0.2755 C 0 0 0 0 0 0 -2.5436 6.8242 -0.4471 O 0 0 0 0 0 0 -2.7794 4.4708 0.0936 C 0 0 0 0 0 0 -3.8330 3.5968 0.4630 C 0 0 0 0 0 0 -3.7224 2.2065 0.2957 C 0 0 0 0 0 0 -2.5500 1.6605 -0.2466 C 0 0 0 0 0 0 -1.4824 2.5014 -0.6138 C 0 0 0 0 0 0 -1.5773 3.9130 -0.4459 C 0 0 0 0 0 0 -0.4497 4.6967 -0.8107 C 0 0 0 0 0 0 0.7126 4.1041 -1.3396 C 0 0 0 0 0 0 0.7802 2.7120 -1.5117 C 0 0 0 0 0 0 -0.3161 1.9130 -1.1460 C 0 0 0 0 0 0 -5.4740 6.8591 3.3006 H 0 0 0 0 0 0 -3.8212 7.2240 3.7897 H 0 0 0 0 0 0 -4.9533 8.5329 3.4602 H 0 0 0 0 0 0 -3.9254 8.2065 -0.7047 H 0 0 0 0 0 0 -4.0736 8.3744 -2.9692 H 0 0 0 0 0 0 -5.2251 9.3418 -4.9501 H 0 0 0 0 0 0 -8.3709 10.6434 -2.3115 H 0 0 0 0 0 0 -4.7568 3.9860 0.8683 H 0 0 0 0 0 0 -4.5404 1.5595 0.5785 H 0 0 0 0 0 0 -2.4729 0.5905 -0.3749 H 0 0 0 0 0 0 -0.4330 5.7675 -0.6908 H 0 0 0 0 0 0 1.5561 4.7221 -1.6114 H 0 0 0 0 0 0 1.6722 2.2569 -1.9173 H 0 0 0 0 0 0 -0.2550 0.8420 -1.2731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC02642780 > 2_R_14_4_1_3 > -24.244 > 0.000120101 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC02642780-1359 $$$$ ZINC02642865 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.5267 6.4621 -3.3979 C 0 0 0 0 0 0 -2.2646 7.1683 -2.0564 C 0 0 1 0 0 0 -1.5442 7.9674 -2.2448 H 0 0 0 0 0 0 -3.5419 7.7934 -1.4554 C 0 0 0 0 0 0 -4.6474 7.4510 -1.8724 O 0 0 0 0 0 0 -3.3544 8.7055 -0.4907 N 0 0 0 0 0 0 -4.3252 9.4339 0.2234 C 0 0 0 0 0 0 -3.9140 10.2672 1.1771 N 0 0 0 0 0 0 -4.9676 10.9371 1.8182 C 0 0 0 0 0 0 -6.1915 10.5724 1.3029 C 0 0 0 0 0 0 -6.0711 9.3986 0.0197 S 0 0 0 0 0 0 -4.6837 11.8958 2.8983 C 0 0 0 0 0 0 -5.7064 12.7329 3.4009 C 0 0 0 0 0 0 -5.4417 13.6489 4.4384 C 0 0 0 0 0 0 -4.1491 13.7378 4.9875 C 0 0 0 0 0 0 -3.1223 12.9100 4.4971 C 0 0 0 0 0 0 -3.3891 11.9952 3.4595 C 0 0 0 0 0 0 -1.7147 6.1996 -1.1619 O 0 0 0 0 0 0 -0.9605 6.5626 -0.1014 C 0 0 0 0 0 0 -0.6961 7.7363 0.1686 O 0 0 0 0 0 0 -0.4905 5.4046 0.7069 C 0 0 0 0 0 0 0.3056 5.6362 1.8529 C 0 0 0 0 0 0 0.7635 4.5583 2.6366 C 0 0 0 0 0 0 0.4287 3.2382 2.2803 C 0 0 0 0 0 0 -0.3627 2.9968 1.1427 C 0 0 0 0 0 0 -0.8210 4.0722 0.3596 C 0 0 0 0 0 0 -0.6836 1.7277 0.8002 F 0 0 0 0 0 0 -3.2132 5.6231 -3.2764 H 0 0 0 0 0 0 -2.9674 7.1469 -4.1233 H 0 0 0 0 0 0 -1.6014 6.0760 -3.8249 H 0 0 0 0 0 0 -2.3980 8.8641 -0.2028 H 0 0 0 0 0 0 -7.1667 10.9195 1.6037 H 0 0 0 0 0 0 -6.7035 12.6848 2.9912 H 0 0 0 0 0 0 -6.2313 14.2845 4.8125 H 0 0 0 0 0 0 -3.9450 14.4400 5.7832 H 0 0 0 0 0 0 -2.1285 12.9748 4.9159 H 0 0 0 0 0 0 -2.5900 11.3654 3.0961 H 0 0 0 0 0 0 0.5690 6.6462 2.1371 H 0 0 0 0 0 0 1.3707 4.7441 3.5108 H 0 0 0 0 0 0 0.7762 2.4074 2.8765 H 0 0 0 0 0 0 -1.4279 3.8533 -0.5068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 41 1 0 0 0 M END > ZINC02642865 > 2_S_18_4_1_3 > -30.0238 > 9.51639e-05 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC02642865-1360 $$$$ ZINC02643481 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.8240 -1.4379 -1.5395 C 0 0 0 0 0 0 0.9919 -0.3729 -0.6340 C 0 0 0 0 0 0 0.0420 -0.1272 0.3826 C 0 0 0 0 0 0 -1.0771 -0.9847 0.4767 C 0 0 0 0 0 0 -1.2447 -2.0722 -0.4070 C 0 0 0 0 0 0 -0.2964 -2.2821 -1.4327 C 0 0 0 0 0 0 -2.4657 -2.9416 -0.2899 C 0 0 0 0 0 0 -3.5707 -2.4000 -0.2561 O 0 0 0 0 0 0 -2.3049 -4.2863 -0.2413 N 0 0 0 0 0 0 -1.0626 -4.9843 0.1246 C 0 0 0 0 0 0 -1.2375 -5.7070 1.4717 C 0 0 0 0 0 0 -2.4120 -6.5818 1.4783 N 0 0 0 0 0 0 -3.6451 -5.9227 1.0424 C 0 0 0 0 0 0 -3.4538 -5.1988 -0.3007 C 0 0 0 0 0 0 -2.3879 -7.8437 1.9682 C 0 0 0 0 0 0 -3.4740 -8.3450 2.7229 C 0 0 0 0 0 0 -3.4483 -9.6578 3.2327 C 0 0 0 0 0 0 -2.3378 -10.4854 2.9912 C 0 0 0 0 0 0 -1.2529 -10.0003 2.2400 C 0 0 0 0 0 0 -1.2776 -8.6868 1.7318 C 0 0 0 0 0 0 -2.3134 -11.7468 3.4798 F 0 0 0 0 0 0 0.2100 0.9995 1.3202 C 0 0 0 0 0 0 -0.8936 1.7974 1.6983 C 0 0 0 0 0 0 -0.7365 2.8727 2.5939 C 0 0 0 0 0 0 0.5309 3.1661 3.1266 C 0 0 0 0 0 0 1.6411 2.3818 2.7611 C 0 0 0 0 0 0 1.4777 1.3080 1.8641 C 0 0 0 0 0 0 0.6728 4.2084 3.9932 O 0 0 0 0 0 0 1.5510 -1.5995 -2.3223 H 0 0 0 0 0 0 1.8501 0.2750 -0.7373 H 0 0 0 0 0 0 -1.8201 -0.8152 1.2436 H 0 0 0 0 0 0 -0.4289 -3.0888 -2.1399 H 0 0 0 0 0 0 -0.8223 -5.7058 -0.6571 H 0 0 0 0 0 0 -0.1980 -4.3277 0.2066 H 0 0 0 0 0 0 -1.3655 -4.9677 2.2642 H 0 0 0 0 0 0 -0.3252 -6.2476 1.7229 H 0 0 0 0 0 0 -3.9593 -5.2125 1.8091 H 0 0 0 0 0 0 -4.4542 -6.6461 0.9333 H 0 0 0 0 0 0 -4.3799 -4.6937 -0.5810 H 0 0 0 0 0 0 -3.2710 -5.9309 -1.0880 H 0 0 0 0 0 0 -4.3309 -7.7236 2.9348 H 0 0 0 0 0 0 -4.2786 -10.0318 3.8125 H 0 0 0 0 0 0 -0.4042 -10.6402 2.0513 H 0 0 0 0 0 0 -0.4420 -8.3448 1.1407 H 0 0 0 0 0 0 -1.8734 1.5926 1.2921 H 0 0 0 0 0 0 -1.5903 3.4741 2.8703 H 0 0 0 0 0 0 2.6215 2.5911 3.1620 H 0 0 0 0 0 0 2.3367 0.7092 1.5998 H 0 0 0 0 0 0 1.5576 4.3326 4.2987 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02643481 > 22.0531 > 9.74802e-05 > 1 > ZINC02643481-1361 $$$$ ZINC02646191 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 9.3821 1.4550 1.1657 C 0 0 0 0 0 0 8.0163 0.7805 1.3373 C 0 0 0 0 0 0 7.3153 0.5147 -0.0024 C 0 0 0 0 0 0 5.9965 -0.0747 0.1857 N 0 0 0 0 0 0 5.8002 -1.5034 -0.0209 C 0 0 2 0 0 0 6.2921 -1.8312 -0.9367 H 0 0 0 0 0 0 4.2858 -1.5986 -0.1817 C 0 0 0 0 0 0 3.6607 -2.6047 -0.5259 O 0 0 0 0 0 0 3.7354 -0.2562 0.0563 C 0 0 0 0 0 0 4.7811 0.5882 0.2198 C 0 0 0 0 0 0 4.6614 1.9541 0.4138 N 0 0 0 0 0 0 2.3187 0.1008 -0.0448 C 0 0 0 0 0 0 1.3823 -0.4859 0.7143 N 0 0 0 0 0 0 0.1356 0.0480 0.4121 C 0 0 0 0 0 0 -1.0991 -0.3224 0.9851 C 0 0 0 0 0 0 -2.3026 0.3009 0.6004 C 0 0 0 0 0 0 -2.2892 1.3186 -0.3725 C 0 0 0 0 0 0 -1.0726 1.7124 -0.9617 C 0 0 0 0 0 0 0.1238 1.0825 -0.5709 C 0 0 0 0 0 0 1.7648 1.3791 -1.1378 S 0 0 0 0 0 0 6.1454 -2.3789 1.1424 C 0 0 0 0 0 0 6.0138 -1.9474 2.4860 C 0 0 0 0 0 0 6.3534 -2.7858 3.5650 C 0 0 0 0 0 0 6.8342 -4.0841 3.3214 C 0 0 0 0 0 0 6.9708 -4.5364 1.9974 C 0 0 0 0 0 0 6.6293 -3.6898 0.9250 C 0 0 0 0 0 0 9.8539 1.6267 2.1336 H 0 0 0 0 0 0 10.0565 0.8346 0.5747 H 0 0 0 0 0 0 9.2878 2.4197 0.6664 H 0 0 0 0 0 0 7.3804 1.4043 1.9664 H 0 0 0 0 0 0 8.1485 -0.1603 1.8729 H 0 0 0 0 0 0 7.9281 -0.1490 -0.6142 H 0 0 0 0 0 0 7.2147 1.4420 -0.5679 H 0 0 0 0 0 0 3.7580 2.3898 0.5482 H 0 0 0 0 0 0 5.4509 2.5176 0.6953 H 0 0 0 0 0 0 -1.1045 -1.1042 1.7289 H 0 0 0 0 0 0 -3.2362 -0.0040 1.0524 H 0 0 0 0 0 0 -3.2150 1.7947 -0.6675 H 0 0 0 0 0 0 -1.0508 2.4900 -1.7108 H 0 0 0 0 0 0 5.6426 -0.9539 2.6944 H 0 0 0 0 0 0 6.2404 -2.4322 4.5794 H 0 0 0 0 0 0 7.0920 -4.7320 4.1465 H 0 0 0 0 0 0 7.3330 -5.5353 1.8023 H 0 0 0 0 0 0 6.7329 -4.0583 -0.0855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02646191 > 5_S_4_7_21_6 > 63.7286 > 0.000144795 > 1 > 5_S_4_7_21_6 > 5_S_4_7_21_6 > ZINC02646191-1362 $$$$ ZINC02650396 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.6792 0.1351 0.9013 C 0 0 0 0 0 0 -1.6920 1.0395 0.2223 C 0 0 0 0 0 0 -1.9271 1.8504 -0.9400 C 0 0 0 0 0 0 -3.0085 2.1124 -1.8133 C 0 0 0 0 0 0 -2.8657 3.0092 -2.8965 C 0 0 0 0 0 0 -1.6372 3.6642 -3.1290 C 0 0 0 0 0 0 -0.5439 3.4210 -2.2749 C 0 0 0 0 0 0 -0.7118 2.5253 -1.2076 C 0 0 0 0 0 0 0.2270 2.1591 -0.2742 O 0 0 0 0 0 0 -0.3744 1.2644 0.5811 C 0 0 0 0 0 0 0.4245 0.7142 1.6817 C 0 0 0 0 0 0 -0.0213 -0.0670 2.5226 O 0 0 0 0 0 0 1.6882 1.1574 1.6563 O 0 0 0 0 0 0 2.6180 0.7289 2.6430 C 0 0 0 0 0 0 4.0045 1.3021 2.3309 C 0 0 0 0 0 0 4.9459 1.0182 3.0676 O 0 0 0 0 0 0 4.0951 2.0902 1.2455 N 0 0 0 0 0 0 5.2078 2.7481 0.6544 C 0 0 0 0 0 0 6.4967 2.8035 1.2394 C 0 0 0 0 0 0 7.5458 3.4787 0.5863 C 0 0 0 0 0 0 7.3197 4.1084 -0.6514 C 0 0 0 0 0 0 6.0414 4.0628 -1.2381 C 0 0 0 0 0 0 4.9882 3.3846 -0.5912 C 0 0 0 0 0 0 3.3786 3.3394 -1.3364 S 0 0 0 0 0 0 3.6303 3.1528 -3.1226 C 0 0 0 0 0 0 -2.8437 0.4365 1.9363 H 0 0 0 0 0 0 -3.6469 0.1456 0.3997 H 0 0 0 0 0 0 -2.3271 -0.8970 0.9119 H 0 0 0 0 0 0 -3.9528 1.6182 -1.6438 H 0 0 0 0 0 0 -3.7052 3.1971 -3.5524 H 0 0 0 0 0 0 -1.5365 4.3513 -3.9582 H 0 0 0 0 0 0 0.4084 3.9077 -2.4217 H 0 0 0 0 0 0 2.3060 1.0657 3.6331 H 0 0 0 0 0 0 2.6851 -0.3604 2.6642 H 0 0 0 0 0 0 3.2253 2.2049 0.7382 H 0 0 0 0 0 0 6.7093 2.3401 2.1903 H 0 0 0 0 0 0 8.5253 3.5150 1.0413 H 0 0 0 0 0 0 8.1251 4.6304 -1.1477 H 0 0 0 0 0 0 5.8751 4.5606 -2.1807 H 0 0 0 0 0 0 4.2883 2.3081 -3.3277 H 0 0 0 0 0 0 2.6755 2.9721 -3.6167 H 0 0 0 0 0 0 4.0698 4.0532 -3.5510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC02650396 > -1.29126 > 9.58884e-05 > 1 > ZINC02650396-1363 $$$$ ZINC02651699 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.1612 -2.0884 0.2809 C 0 0 0 0 0 0 1.4182 -0.5985 0.1906 C 0 0 0 0 0 0 1.5466 0.0228 -1.0674 C 0 0 0 0 0 0 1.7899 1.4071 -1.1546 C 0 0 0 0 0 0 1.9157 2.1857 0.0210 C 0 0 0 0 0 0 1.7778 1.5579 1.2772 C 0 0 0 0 0 0 1.5347 0.1737 1.3632 C 0 0 0 0 0 0 2.1443 3.5878 0.0188 N 0 0 0 0 0 0 2.6110 4.3743 -0.9649 C 0 0 0 0 0 0 2.9701 3.9944 -2.0760 O 0 0 0 0 0 0 2.7451 5.8512 -0.6136 C 0 0 0 0 0 0 4.0773 6.1084 -0.0487 N 0 0 0 0 0 0 5.1509 6.2609 -0.9598 C 0 0 0 0 0 0 6.3751 6.5603 -0.6298 N 0 0 0 0 0 0 6.5562 6.7113 0.7275 C 0 0 0 0 0 0 5.6244 6.5827 1.7258 C 0 0 0 0 0 0 4.2388 6.2266 1.2936 C 0 0 0 0 0 0 3.3116 6.0286 2.0826 O 0 0 0 0 0 0 6.1542 6.8012 3.0435 C 0 0 0 0 0 0 7.4984 7.0910 3.0083 C 0 0 0 0 0 0 8.1199 7.1044 1.3779 S 0 0 0 0 0 0 8.3993 7.3774 4.1645 C 0 0 0 0 0 0 5.3385 6.7106 4.2548 C 0 0 0 0 0 0 4.3783 7.7018 4.5469 C 0 0 0 0 0 0 3.6051 7.6162 5.7214 C 0 0 0 0 0 0 3.7931 6.5411 6.6116 C 0 0 0 0 0 0 4.7550 5.5525 6.3270 C 0 0 0 0 0 0 5.5268 5.6388 5.1517 C 0 0 0 0 0 0 0.5998 -2.3339 1.1828 H 0 0 0 0 0 0 0.5863 -2.4369 -0.5775 H 0 0 0 0 0 0 2.1061 -2.6318 0.3052 H 0 0 0 0 0 0 1.4583 -0.5575 -1.9745 H 0 0 0 0 0 0 1.8703 1.8495 -2.1360 H 0 0 0 0 0 0 1.8643 2.1310 2.1891 H 0 0 0 0 0 0 1.4394 -0.2914 2.3337 H 0 0 0 0 0 0 1.9958 4.0534 0.9032 H 0 0 0 0 0 0 2.5981 6.4405 -1.5205 H 0 0 0 0 0 0 1.9347 6.1551 0.0517 H 0 0 0 0 0 0 4.8687 6.1076 -2.0034 H 0 0 0 0 0 0 8.6491 6.4586 4.6950 H 0 0 0 0 0 0 9.3296 7.8406 3.8352 H 0 0 0 0 0 0 7.9206 8.0552 4.8717 H 0 0 0 0 0 0 4.2314 8.5268 3.8655 H 0 0 0 0 0 0 2.8673 8.3749 5.9375 H 0 0 0 0 0 0 3.1995 6.4749 7.5120 H 0 0 0 0 0 0 4.9010 4.7277 7.0092 H 0 0 0 0 0 0 6.2650 4.8803 4.9349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02651699 > -12.7402 > 6.92699e-05 > 1 > ZINC02651699-1364 $$$$ ZINC02652540 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 7.1222 6.7006 -3.0433 C 0 0 0 0 0 0 7.2285 6.5715 -1.5609 C 0 0 0 0 0 0 6.4118 6.0860 -0.5812 C 0 0 0 0 0 0 7.1023 6.2967 0.6475 C 0 0 0 0 0 0 8.2986 6.8138 0.4018 N 0 0 0 0 0 0 8.3823 7.0022 -0.9864 O 0 0 0 0 0 0 6.7019 6.0217 2.0326 C 0 0 0 0 0 0 5.4226 6.3947 2.5009 C 0 0 0 0 0 0 5.0292 6.0961 3.8202 C 0 0 0 0 0 0 5.9172 5.4280 4.6847 C 0 0 0 0 0 0 7.1990 5.0631 4.2304 C 0 0 0 0 0 0 7.5890 5.3605 2.9095 C 0 0 0 0 0 0 5.0460 5.5092 -0.7861 C 0 0 0 0 0 0 4.3455 5.9075 -1.7141 O 0 0 0 0 0 0 4.7137 4.5116 0.0529 N 0 0 0 0 0 0 3.4844 3.8115 0.1858 C 0 0 0 0 0 0 3.2877 3.0857 1.3794 C 0 0 0 0 0 0 2.1013 2.3575 1.5866 C 0 0 0 0 0 0 1.0823 2.3265 0.6136 C 0 0 0 0 0 0 1.2959 3.0567 -0.5896 C 0 0 0 0 0 0 2.4772 3.7887 -0.8082 C 0 0 0 0 0 0 -0.0987 2.8666 -1.6476 S 0 0 0 0 0 0 -0.8434 1.8438 -0.4115 C 0 0 0 0 0 0 -0.1275 1.6471 0.7020 N 0 0 0 0 0 0 -2.1894 1.2336 -0.5952 C 0 0 0 0 0 0 6.3154 7.3828 -3.3110 H 0 0 0 0 0 0 8.0479 7.0854 -3.4712 H 0 0 0 0 0 0 6.9120 5.7342 -3.5006 H 0 0 0 0 0 0 4.7379 6.9143 1.8453 H 0 0 0 0 0 0 4.0482 6.3853 4.1700 H 0 0 0 0 0 0 5.6187 5.2036 5.6991 H 0 0 0 0 0 0 7.8858 4.5589 4.8954 H 0 0 0 0 0 0 8.5747 5.0820 2.5629 H 0 0 0 0 0 0 5.4113 4.2917 0.7463 H 0 0 0 0 0 0 4.0425 3.0857 2.1535 H 0 0 0 0 0 0 1.9525 1.8073 2.5021 H 0 0 0 0 0 0 2.5820 4.3164 -1.7445 H 0 0 0 0 0 0 -2.8607 1.5656 0.1967 H 0 0 0 0 0 0 -2.6115 1.5244 -1.5571 H 0 0 0 0 0 0 -2.1140 0.1468 -0.5597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC02652540 > -6.96056 > 0.000181771 > 1 > ZINC02652540-1365 $$$$ ZINC02654392 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.9132 -5.0591 -0.6367 C 0 0 0 0 0 0 1.5898 -4.4064 0.5719 C 0 0 0 0 0 0 1.8260 -3.0381 0.2903 O 0 0 0 0 0 0 2.4181 -2.2632 1.2195 C 0 0 0 0 0 0 2.7735 -2.6785 2.3241 O 0 0 0 0 0 0 2.5983 -0.8508 0.7734 C 0 0 0 0 0 0 3.2086 0.0782 1.6452 C 0 0 0 0 0 0 3.3937 1.4180 1.2526 C 0 0 0 0 0 0 2.9785 1.8559 -0.0218 C 0 0 0 0 0 0 2.3579 0.9325 -0.8956 C 0 0 0 0 0 0 2.1733 -0.4075 -0.5016 C 0 0 0 0 0 0 3.1892 3.2252 -0.3344 N 0 0 0 0 0 0 3.1657 3.8605 -1.5203 C 0 0 0 0 0 0 2.9126 3.3233 -2.5976 O 0 0 0 0 0 0 3.4571 5.3670 -1.4893 C 0 0 0 0 0 0 4.6245 5.7084 -0.5991 C 0 0 0 0 0 0 5.9039 6.0156 -0.9902 C 0 0 0 0 0 0 6.9409 6.3488 0.3700 S 0 0 0 0 0 0 5.5774 6.0598 1.4535 C 0 0 0 0 0 0 4.4569 5.7443 0.7917 N 0 0 0 0 0 0 5.6985 6.1594 2.9109 C 0 0 0 0 0 0 4.5404 6.0750 3.7177 C 0 0 0 0 0 0 4.6340 6.1642 5.1204 C 0 0 0 0 0 0 5.8892 6.3384 5.7324 C 0 0 0 0 0 0 7.0493 6.4233 4.9399 C 0 0 0 0 0 0 6.9552 6.3343 3.5369 C 0 0 0 0 0 0 0.7187 -6.1150 -0.4487 H 0 0 0 0 0 0 -0.0393 -4.5778 -0.8597 H 0 0 0 0 0 0 1.5426 -4.9873 -1.5240 H 0 0 0 0 0 0 2.5336 -4.9077 0.7915 H 0 0 0 0 0 0 0.9551 -4.4988 1.4545 H 0 0 0 0 0 0 3.5396 -0.2360 2.6254 H 0 0 0 0 0 0 3.8642 2.1054 1.9411 H 0 0 0 0 0 0 2.0080 1.2280 -1.8731 H 0 0 0 0 0 0 1.6985 -1.0874 -1.1941 H 0 0 0 0 0 0 3.4800 3.8184 0.4336 H 0 0 0 0 0 0 3.6422 5.7079 -2.5083 H 0 0 0 0 0 0 2.5567 5.8829 -1.1553 H 0 0 0 0 0 0 6.3026 6.0621 -1.9934 H 0 0 0 0 0 0 3.5703 5.9439 3.2602 H 0 0 0 0 0 0 3.7415 6.0995 5.7260 H 0 0 0 0 0 0 5.9620 6.4069 6.8084 H 0 0 0 0 0 0 8.0137 6.5561 5.4087 H 0 0 0 0 0 0 7.8613 6.3987 2.9536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02654392 > 21.8645 > 8.02084e-05 > 1 > ZINC02654392-1366 $$$$ ZINC02655281 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.3601 1.3374 0.0701 C 0 0 0 0 0 0 -0.6536 0.7203 1.0410 C 0 0 0 0 0 0 -0.1175 0.6020 2.4280 C 0 0 0 0 0 0 -0.2125 1.5921 3.3217 N 0 0 0 0 0 0 0.3858 1.2703 4.5316 N 0 0 0 0 0 0 0.9410 0.0532 4.5068 C 0 0 0 0 0 0 0.7476 -0.8214 2.9962 S 0 0 0 0 0 0 1.5997 -0.5390 5.6106 N 0 0 0 0 0 0 2.0467 0.0436 6.7343 C 0 0 0 0 0 0 2.0461 1.2491 6.9590 O 0 0 0 0 0 0 2.6453 -0.9149 7.7149 C 0 0 0 0 0 0 2.0901 -2.0997 8.1008 C 0 0 0 0 0 0 2.9309 -2.6292 9.0606 N 0 0 0 0 0 0 3.9863 -1.8064 9.2842 N 0 0 0 0 0 0 3.8248 -0.7436 8.4998 C 0 0 0 0 0 0 4.8298 0.3313 8.5462 C 0 0 0 0 0 0 5.1908 1.0522 7.3855 C 0 0 0 0 0 0 6.1543 2.0784 7.4472 C 0 0 0 0 0 0 6.7726 2.3923 8.6719 C 0 0 0 0 0 0 6.4261 1.6782 9.8341 C 0 0 0 0 0 0 5.4607 0.6542 9.7693 C 0 0 0 0 0 0 2.8026 -3.8535 9.7685 C 0 0 0 0 0 0 1.5507 -4.5060 9.8546 C 0 0 0 0 0 0 1.4271 -5.7238 10.5527 C 0 0 0 0 0 0 2.5524 -6.3003 11.1715 C 0 0 0 0 0 0 3.8017 -5.6565 11.0950 C 0 0 0 0 0 0 3.9258 -4.4386 10.3981 C 0 0 0 0 0 0 1.2660 0.7340 0.0087 H 0 0 0 0 0 0 0.6474 2.3390 0.3931 H 0 0 0 0 0 0 -0.0584 1.4179 -0.9331 H 0 0 0 0 0 0 -1.5598 1.3268 1.0686 H 0 0 0 0 0 0 -0.9507 -0.2697 0.6949 H 0 0 0 0 0 0 1.7898 -1.5212 5.5219 H 0 0 0 0 0 0 1.1835 -2.5922 7.7855 H 0 0 0 0 0 0 4.7294 0.8256 6.4371 H 0 0 0 0 0 0 6.4154 2.6268 6.5539 H 0 0 0 0 0 0 7.5098 3.1806 8.7202 H 0 0 0 0 0 0 6.8975 1.9156 10.7766 H 0 0 0 0 0 0 5.1983 0.1108 10.6657 H 0 0 0 0 0 0 0.6703 -4.0770 9.4021 H 0 0 0 0 0 0 0.4666 -6.2141 10.6187 H 0 0 0 0 0 0 2.4572 -7.2331 11.7091 H 0 0 0 0 0 0 4.6669 -6.0935 11.5723 H 0 0 0 0 0 0 4.8906 -3.9539 10.3471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02655281 > -0.32124 > 0.000132798 > 1 > ZINC02655281-1367 $$$$ ZINC02657457 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.8792 6.7129 1.3440 C 0 0 0 0 0 0 -2.0497 5.9429 0.2950 C 0 0 0 0 0 0 -2.8458 5.7708 -1.0136 C 0 0 0 0 0 0 -0.7140 6.5495 0.0580 N 0 0 0 0 0 0 -0.6005 7.9718 0.1230 C 0 0 0 0 0 0 -1.1646 8.7825 -0.8875 C 0 0 0 0 0 0 -1.0699 10.1853 -0.8059 C 0 0 0 0 0 0 -0.4114 10.7864 0.2840 C 0 0 0 0 0 0 0.1569 9.9839 1.2917 C 0 0 0 0 0 0 0.0634 8.5811 1.2124 C 0 0 0 0 0 0 0.3987 5.8078 -0.2146 C 0 0 0 0 0 0 1.5037 6.3216 -0.4055 O 0 0 0 0 0 0 0.2917 4.2761 -0.2830 C 0 0 0 0 0 0 1.7767 3.4239 -0.9116 S 0 0 0 0 0 0 1.2115 1.7692 -0.7757 C 0 0 0 0 0 0 2.0024 0.7427 -1.0919 N 0 0 0 0 0 0 2.9500 0.7875 -1.4212 H 0 0 0 0 0 0 1.2435 -0.3418 -0.8680 C 0 0 0 0 0 0 0.0241 0.0006 -0.4290 N 0 0 0 0 0 0 0.0031 1.3810 -0.3688 N 0 0 0 0 0 0 1.6850 -1.7237 -1.0751 C 0 0 0 0 0 0 2.9940 -2.0054 -1.5326 C 0 0 0 0 0 0 3.4112 -3.3369 -1.7297 C 0 0 0 0 0 0 2.5249 -4.3995 -1.4719 C 0 0 0 0 0 0 1.2207 -4.1303 -1.0166 C 0 0 0 0 0 0 0.8037 -2.7992 -0.8195 C 0 0 0 0 0 0 -3.1622 7.7072 0.9961 H 0 0 0 0 0 0 -3.8008 6.1802 1.5802 H 0 0 0 0 0 0 -2.3252 6.8323 2.2759 H 0 0 0 0 0 0 -1.9253 4.9526 0.7317 H 0 0 0 0 0 0 -2.2640 5.2722 -1.7887 H 0 0 0 0 0 0 -3.7407 5.1711 -0.8442 H 0 0 0 0 0 0 -3.1770 6.7279 -1.4147 H 0 0 0 0 0 0 -1.6585 8.3364 -1.7368 H 0 0 0 0 0 0 -1.4980 10.8009 -1.5836 H 0 0 0 0 0 0 -0.3360 11.8625 0.3436 H 0 0 0 0 0 0 0.6691 10.4436 2.1244 H 0 0 0 0 0 0 0.5068 7.9727 1.9874 H 0 0 0 0 0 0 -0.5425 3.9957 -0.9242 H 0 0 0 0 0 0 0.0865 3.9009 0.7198 H 0 0 0 0 0 0 3.6919 -1.2083 -1.7369 H 0 0 0 0 0 0 4.4125 -3.5446 -2.0791 H 0 0 0 0 0 0 2.8446 -5.4209 -1.6229 H 0 0 0 0 0 0 0.5379 -4.9439 -0.8176 H 0 0 0 0 0 0 -0.2006 -2.6052 -0.4694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02657457 > 24.2345 > 6.63942e-05 > 1 > ZINC02657457-1368 $$$$ ZINC02659071 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.0898 -3.9792 -1.3859 C 0 0 0 0 0 0 0.5868 -2.7017 -0.7278 C 0 0 0 0 0 0 -0.4170 -2.7468 -0.0225 O 0 0 0 0 0 0 1.3137 -1.5964 -0.9659 N 0 0 0 0 0 0 1.1058 -0.2658 -0.5091 C 0 0 0 0 0 0 -0.1354 0.2171 -0.0311 C 0 0 0 0 0 0 -0.2664 1.5566 0.3843 C 0 0 0 0 0 0 0.8321 2.4427 0.3277 C 0 0 0 0 0 0 2.0692 1.9598 -0.1614 C 0 0 0 0 0 0 2.2007 0.6208 -0.5788 C 0 0 0 0 0 0 0.6566 3.8543 0.7781 C 0 0 0 0 0 0 -0.4155 4.3172 1.1703 O 0 0 0 0 0 0 1.7906 4.5643 0.7204 O 0 0 0 0 0 0 1.7727 5.9266 1.1045 C 0 0 0 0 0 0 3.1500 6.5099 1.0473 C 0 0 0 0 0 0 4.2413 6.1102 1.7760 C 0 0 0 0 0 0 5.6570 7.0501 1.3935 S 0 0 0 0 0 0 4.7015 7.9742 0.2297 C 0 0 0 0 0 0 3.4280 7.5655 0.1754 N 0 0 0 0 0 0 5.2774 9.0600 -0.5705 C 0 0 0 0 0 0 4.4703 9.7422 -1.5099 C 0 0 0 0 0 0 5.0018 10.7882 -2.2895 C 0 0 0 0 0 0 6.3493 11.1644 -2.1378 C 0 0 0 0 0 0 7.1631 10.4935 -1.2061 C 0 0 0 0 0 0 6.6309 9.4472 -0.4265 C 0 0 0 0 0 0 2.0836 -4.2342 -1.0182 H 0 0 0 0 0 0 0.4210 -4.8102 -1.1591 H 0 0 0 0 0 0 1.1304 -3.8634 -2.4689 H 0 0 0 0 0 0 2.1472 -1.7411 -1.5114 H 0 0 0 0 0 0 -1.0067 -0.4190 0.0198 H 0 0 0 0 0 0 -1.2244 1.9017 0.7481 H 0 0 0 0 0 0 2.9301 2.6097 -0.2256 H 0 0 0 0 0 0 3.1575 0.2819 -0.9482 H 0 0 0 0 0 0 1.0968 6.4763 0.4474 H 0 0 0 0 0 0 1.3725 6.0163 2.1155 H 0 0 0 0 0 0 4.2956 5.3174 2.5066 H 0 0 0 0 0 0 3.4340 9.4625 -1.6357 H 0 0 0 0 0 0 4.3736 11.3010 -3.0036 H 0 0 0 0 0 0 6.7577 11.9669 -2.7354 H 0 0 0 0 0 0 8.1978 10.7816 -1.0883 H 0 0 0 0 0 0 7.2780 8.9510 0.2807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC02659071 > 1.62318 > 0.000128612 > 1 > ZINC02659071-1369 $$$$ ZINC02661816 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.6470 4.6542 -2.2311 C 0 0 0 0 0 0 -5.5758 4.0460 -1.3898 C 0 0 0 0 0 0 -4.5287 4.6848 -0.7693 C 0 0 0 0 0 0 -3.6961 3.8287 -0.0464 N 0 0 0 0 0 0 -4.0872 2.5547 -0.1307 C 0 0 0 0 0 0 -5.5439 2.3273 -1.0848 S 0 0 0 0 0 0 -3.4455 1.4746 0.5150 N 0 0 0 0 0 0 -2.2105 1.3991 1.0351 C 0 0 0 0 0 0 -1.3764 2.2975 0.9544 O 0 0 0 0 0 0 -1.7993 0.0970 1.7579 C 0 0 1 0 0 0 -0.7850 0.3030 2.1068 H 0 0 0 0 0 0 -2.6398 -0.1907 3.0173 C 0 0 0 0 0 0 -2.1536 -1.4399 3.7442 C 0 0 0 0 0 0 -2.5510 -1.6772 5.0755 C 0 0 0 0 0 0 -2.1054 -2.8292 5.7511 C 0 0 0 0 0 0 -1.2607 -3.7473 5.0987 C 0 0 0 0 0 0 -0.8611 -3.5170 3.7683 C 0 0 0 0 0 0 -1.3068 -2.3689 3.0818 C 0 0 0 0 0 0 -0.8580 -2.1277 1.6391 C 0 0 0 0 0 0 -1.7265 -1.1488 0.9627 N 0 0 0 0 0 0 -2.7320 -1.6149 0.1774 C 0 0 0 0 0 0 -3.8789 -1.1624 0.2030 O 0 0 0 0 0 0 -2.4076 -2.7145 -0.7969 C 0 0 0 0 0 0 -3.3257 -3.7688 -0.9957 C 0 0 0 0 0 0 -3.0445 -4.7942 -1.9198 C 0 0 0 0 0 0 -1.8483 -4.7649 -2.6618 C 0 0 0 0 0 0 -0.9369 -3.7063 -2.4857 C 0 0 0 0 0 0 -1.2177 -2.6807 -1.5616 C 0 0 0 0 0 0 -6.6418 4.2251 -3.2334 H 0 0 0 0 0 0 -7.6297 4.4780 -1.7931 H 0 0 0 0 0 0 -6.5098 5.7316 -2.3264 H 0 0 0 0 0 0 -4.3011 5.7411 -0.7840 H 0 0 0 0 0 0 -3.9601 0.5982 0.5076 H 0 0 0 0 0 0 -3.6929 -0.3264 2.7679 H 0 0 0 0 0 0 -2.5886 0.6616 3.6970 H 0 0 0 0 0 0 -3.1980 -0.9769 5.5842 H 0 0 0 0 0 0 -2.4108 -3.0079 6.7720 H 0 0 0 0 0 0 -0.9182 -4.6293 5.6203 H 0 0 0 0 0 0 -0.2112 -4.2276 3.2779 H 0 0 0 0 0 0 0.1657 -1.7513 1.6495 H 0 0 0 0 0 0 -0.8079 -3.0935 1.1352 H 0 0 0 0 0 0 -4.2500 -3.7916 -0.4347 H 0 0 0 0 0 0 -3.7495 -5.6007 -2.0625 H 0 0 0 0 0 0 -1.6345 -5.5500 -3.3729 H 0 0 0 0 0 0 -0.0250 -3.6781 -3.0650 H 0 0 0 0 0 0 -0.5161 -1.8664 -1.4461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02661816 > 10_R_20_8_12_11 > 9.31196 > 6.17909e-05 > 1 > 10_R_20_8_12_11 > 10_R_20_8_12_11 > ZINC02661816-1370 $$$$ ZINC02663874 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.6048 2.8171 -3.5477 C 0 0 0 0 0 0 -6.0113 3.2127 -4.0405 C 0 0 0 0 0 0 -7.1702 3.0511 -3.0183 C 0 0 2 0 0 0 -7.0048 3.9344 -1.7763 C 0 0 0 0 0 0 -6.8862 5.1619 -1.8055 O 0 0 0 0 0 0 -7.0018 3.1574 -0.6880 N 0 0 0 0 0 0 -7.0413 1.8622 -1.0269 C 0 0 0 0 0 0 -7.0071 0.8999 -0.2647 O 0 0 0 0 0 0 -7.1014 1.7618 -2.3557 N 0 0 0 0 0 0 -6.6600 3.6346 0.6538 C 0 0 0 0 0 0 -5.2572 4.1672 0.7270 C 0 0 0 0 0 0 -4.8315 5.3002 1.3699 C 0 0 0 0 0 0 -3.1182 5.5528 1.1743 S 0 0 0 0 0 0 -3.0326 4.0747 0.2123 C 0 0 0 0 0 0 -4.2220 3.4760 0.0905 N 0 0 0 0 0 0 -1.7814 3.5886 -0.3761 C 0 0 0 0 0 0 -1.7537 2.3298 -1.0194 C 0 0 0 0 0 0 -0.5646 1.8443 -1.5976 C 0 0 0 0 0 0 0.6119 2.6144 -1.5385 C 0 0 0 0 0 0 0.5967 3.8693 -0.9011 C 0 0 0 0 0 0 -0.5932 4.3544 -0.3230 C 0 0 0 0 0 0 -8.5390 3.3153 -3.6738 C 0 0 0 0 0 0 -8.8025 4.5701 -4.2741 C 0 0 0 0 0 0 -10.0417 4.8320 -4.8888 C 0 0 0 0 0 0 -11.0372 3.8391 -4.9175 C 0 0 0 0 0 0 -10.7903 2.5849 -4.3307 C 0 0 0 0 0 0 -9.5510 2.3229 -3.7151 C 0 0 0 0 0 0 -4.2873 3.4336 -2.7065 H 0 0 0 0 0 0 -4.5559 1.7736 -3.2363 H 0 0 0 0 0 0 -3.8682 2.9536 -4.3396 H 0 0 0 0 0 0 -6.2411 2.6166 -4.9243 H 0 0 0 0 0 0 -5.9742 4.2464 -4.3871 H 0 0 0 0 0 0 -7.1093 0.8829 -2.8441 H 0 0 0 0 0 0 -6.7940 2.8428 1.3925 H 0 0 0 0 0 0 -7.3730 4.4138 0.9258 H 0 0 0 0 0 0 -5.4208 6.0098 1.9304 H 0 0 0 0 0 0 -2.6510 1.7294 -1.0688 H 0 0 0 0 0 0 -0.5567 0.8801 -2.0848 H 0 0 0 0 0 0 1.5249 2.2427 -1.9812 H 0 0 0 0 0 0 1.4990 4.4619 -0.8556 H 0 0 0 0 0 0 -0.5790 5.3216 0.1564 H 0 0 0 0 0 0 -8.0539 5.3500 -4.2574 H 0 0 0 0 0 0 -10.2279 5.7975 -5.3369 H 0 0 0 0 0 0 -11.9887 4.0397 -5.3887 H 0 0 0 0 0 0 -11.5542 1.8209 -4.3531 H 0 0 0 0 0 0 -9.4004 1.3472 -3.2780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02663874 > 3_S_9_4_22_2 > -9.96263 > 7.06394e-05 > 1 > 3_S_9_4_22_2 > 3_S_9_4_22_2 > ZINC02663874-1371 $$$$ ZINC02665236 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 0.8868 3.0188 5.9737 C 0 0 0 0 0 0 0.2609 3.1945 4.6008 C 0 0 0 0 0 0 0.8661 2.8197 3.4459 C 0 0 0 0 0 0 0.3020 2.9845 2.1902 N 0 0 0 0 0 0 -0.9940 3.4505 2.0113 N 0 0 0 0 0 0 -1.7368 3.5858 0.8877 C 0 0 0 0 0 0 -2.9631 4.0606 1.1230 N 0 0 0 0 0 0 -3.0331 4.2541 2.4870 N 0 0 0 0 0 0 -1.8427 3.8787 2.9576 C 0 0 0 0 0 0 -1.3656 3.9160 4.6462 S 0 0 0 0 0 0 -1.2682 3.2611 -0.5078 C 0 0 0 0 0 0 -0.1223 2.2571 -0.6166 C 0 0 0 0 0 0 1.1457 2.7305 -1.0212 C 0 0 0 0 0 0 2.2472 1.8599 -1.0907 C 0 0 0 0 0 0 2.0917 0.5034 -0.7592 C 0 0 0 0 0 0 0.8338 0.0126 -0.3577 C 0 0 0 0 0 0 -0.2858 0.8844 -0.2861 C 0 0 0 0 0 0 -1.5324 0.3588 0.1320 C 0 0 0 0 0 0 -1.6594 -1.0010 0.4732 C 0 0 0 0 0 0 -0.5449 -1.8555 0.3989 C 0 0 0 0 0 0 0.6995 -1.3491 -0.0174 C 0 0 0 0 0 0 2.2209 2.2489 3.4087 C 0 0 0 0 0 0 3.3300 2.9941 3.8608 C 0 0 0 0 0 0 4.6246 2.4435 3.7870 C 0 0 0 0 0 0 4.8130 1.1524 3.2551 C 0 0 0 0 0 0 3.7069 0.4110 2.7951 C 0 0 0 0 0 0 2.4118 0.9593 2.8695 C 0 0 0 0 0 0 1.6068 3.8135 6.1675 H 0 0 0 0 0 0 0.1300 3.0504 6.7580 H 0 0 0 0 0 0 1.3997 2.0595 6.0499 H 0 0 0 0 0 0 0.7765 2.6289 1.3682 H 0 0 0 0 0 0 -0.9831 4.1990 -0.9844 H 0 0 0 0 0 0 -2.1162 2.8895 -1.0841 H 0 0 0 0 0 0 1.2868 3.7723 -1.2741 H 0 0 0 0 0 0 3.2146 2.2324 -1.3966 H 0 0 0 0 0 0 2.9447 -0.1578 -0.8117 H 0 0 0 0 0 0 -2.4123 0.9801 0.2049 H 0 0 0 0 0 0 -2.6160 -1.3886 0.7934 H 0 0 0 0 0 0 -0.6449 -2.8991 0.6606 H 0 0 0 0 0 0 1.5508 -2.0121 -0.0714 H 0 0 0 0 0 0 3.1888 3.9881 4.2598 H 0 0 0 0 0 0 5.4733 3.0132 4.1370 H 0 0 0 0 0 0 5.8065 0.7311 3.1998 H 0 0 0 0 0 0 3.8500 -0.5787 2.3866 H 0 0 0 0 0 0 1.5648 0.3874 2.5169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02665236 > 28.2237 > 5.77068e-05 > 1 > ZINC02665236-1372 $$$$ ZINC02679170 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.2757 1.4612 0.8252 C 0 0 0 0 0 0 -0.0975 0.2409 0.2914 C 0 0 0 0 0 0 -1.2865 -0.6908 -0.0432 C 0 0 1 0 0 0 -2.0981 -0.0382 -0.3711 H 0 0 0 0 0 0 -1.0096 -1.6834 -1.2191 C 0 0 2 0 0 0 -1.5589 -2.6135 -1.0600 H 0 0 0 0 0 0 0.3943 -2.0485 -1.2559 N 0 0 0 0 0 0 1.4203 -1.3856 -0.7356 C 0 0 0 0 0 0 2.5967 -1.9314 -0.9820 N 0 0 0 0 0 0 2.1902 -3.0145 -1.7164 C 0 0 0 0 0 0 0.8748 -3.1305 -1.9101 N 0 0 0 0 0 0 1.1769 -0.2258 -0.0177 N 0 0 0 0 0 0 -1.4677 -1.1255 -2.5660 C 0 0 0 0 0 0 -2.5371 -1.7357 -3.2576 C 0 0 0 0 0 0 -2.9684 -1.2219 -4.4964 C 0 0 0 0 0 0 -2.3345 -0.0931 -5.0507 C 0 0 0 0 0 0 -1.2706 0.5222 -4.3652 C 0 0 0 0 0 0 -0.8396 0.0093 -3.1278 C 0 0 0 0 0 0 -0.4148 2.0502 -5.1070 Br 0 0 0 0 0 0 -1.9091 -1.4412 1.1516 C 0 0 0 0 0 0 -3.0024 -1.9845 1.0084 O 0 0 0 0 0 0 -1.2018 -1.4440 2.2961 N 0 0 0 0 0 0 -1.4944 -2.0448 3.5507 C 0 0 0 0 0 0 -0.7259 -1.6248 4.6581 C 0 0 0 0 0 0 -0.9422 -2.1819 5.9334 C 0 0 0 0 0 0 -1.9265 -3.1714 6.1125 C 0 0 0 0 0 0 -2.6911 -3.6046 5.0133 C 0 0 0 0 0 0 -2.4762 -3.0485 3.7372 C 0 0 0 0 0 0 0.5544 2.1193 1.0413 H 0 0 0 0 0 0 -1.2664 1.8332 1.0505 H 0 0 0 0 0 0 2.8847 -3.7372 -2.1205 H 0 0 0 0 0 0 1.9991 0.3041 0.2347 H 0 0 0 0 0 0 -3.0326 -2.6019 -2.8409 H 0 0 0 0 0 0 -3.7861 -1.6941 -5.0215 H 0 0 0 0 0 0 -2.6625 0.3034 -6.0002 H 0 0 0 0 0 0 -0.0233 0.4952 -2.6145 H 0 0 0 0 0 0 -0.3532 -0.9000 2.2574 H 0 0 0 0 0 0 0.0347 -0.8667 4.5421 H 0 0 0 0 0 0 -0.3521 -1.8502 6.7753 H 0 0 0 0 0 0 -2.0938 -3.6000 7.0903 H 0 0 0 0 0 0 -3.4443 -4.3677 5.1455 H 0 0 0 0 0 0 -3.0745 -3.4156 2.9171 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 13 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 27 2 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC02679170 > 3_R_20_2_5_4 > 5_S_7_13_3_6 > 23.0497 > 0.000138768 > 1 > 3_R_20_2_5_4 > 5_S_7_13_3_6 > 3_R_20_2_5_4 > 5_S_7_13_3_6 > ZINC02679170-1373 $$$$ ZINC02686316 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.3316 0.3416 1.2048 C 0 0 0 0 0 0 6.4102 -0.1697 0.2531 O 0 0 0 0 0 0 5.1808 0.4421 0.1449 C 0 0 0 0 0 0 4.2829 -0.0948 -0.7985 C 0 0 0 0 0 0 3.0031 0.4642 -0.9781 C 0 0 0 0 0 0 2.6014 1.5747 -0.2073 C 0 0 0 0 0 0 3.4962 2.1249 0.7343 C 0 0 0 0 0 0 4.7754 1.5622 0.9127 C 0 0 0 0 0 0 1.2674 2.1638 -0.4088 C 0 0 0 0 0 0 0.8407 3.3823 -0.0665 C 0 0 0 0 0 0 -0.6372 3.5419 -0.3381 C 0 0 1 0 0 0 -0.7575 4.2223 -1.1813 H 0 0 0 0 0 0 -0.9904 2.1776 -0.7759 N 0 0 0 0 0 0 0.1917 1.4443 -0.8678 N 0 0 0 0 0 0 -2.1632 1.5127 -0.6877 C 0 0 0 0 0 0 -2.2108 0.2808 -0.6623 O 0 0 0 0 0 0 -3.4319 2.3151 -0.6607 C 0 0 0 0 0 0 -3.6604 3.3458 -1.5989 C 0 0 0 0 0 0 -4.8580 4.0838 -1.5573 C 0 0 0 0 0 0 -5.8363 3.7908 -0.5876 C 0 0 0 0 0 0 -5.6296 2.7451 0.3463 C 0 0 0 0 0 0 -4.4284 2.0116 0.2903 C 0 0 0 0 0 0 -6.5327 2.3872 1.3231 O 0 0 0 0 0 0 -7.7594 3.0979 1.3941 C 0 0 0 0 0 0 -1.3916 4.0757 0.8448 C 0 0 0 0 0 0 -2.0741 5.2377 1.0791 C 0 0 0 0 0 0 -2.5902 5.1416 2.4013 C 0 0 0 0 0 0 -2.1769 3.9312 2.8802 C 0 0 0 0 0 0 -1.4382 3.2731 1.9468 O 0 0 0 0 0 0 8.2466 -0.2498 1.1730 H 0 0 0 0 0 0 7.5999 1.3756 0.9840 H 0 0 0 0 0 0 6.9338 0.2788 2.2185 H 0 0 0 0 0 0 4.5831 -0.9454 -1.3927 H 0 0 0 0 0 0 2.3391 0.0394 -1.7165 H 0 0 0 0 0 0 3.2069 2.9739 1.3351 H 0 0 0 0 0 0 5.4272 2.0091 1.6471 H 0 0 0 0 0 0 1.4350 4.1707 0.3698 H 0 0 0 0 0 0 0.1063 0.4504 -0.6812 H 0 0 0 0 0 0 -2.9199 3.5692 -2.3533 H 0 0 0 0 0 0 -5.0299 4.8745 -2.2729 H 0 0 0 0 0 0 -6.7409 4.3787 -0.5857 H 0 0 0 0 0 0 -4.2626 1.2105 0.9968 H 0 0 0 0 0 0 -8.3621 2.6940 2.2074 H 0 0 0 0 0 0 -7.5951 4.1564 1.5998 H 0 0 0 0 0 0 -8.3350 2.9923 0.4735 H 0 0 0 0 0 0 -2.2001 6.0501 0.3787 H 0 0 0 0 0 0 -3.1929 5.8628 2.9339 H 0 0 0 0 0 0 -2.3137 3.4052 3.8143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC02686316 > 11_R_13_25_10_12 > 27.1909 > 7.88664e-05 > 1 > 11_R_13_25_10_12 > 11_R_13_25_10_12 > ZINC02686316-1374 $$$$ ZINC02688967 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -3.4586 -1.1310 0.1826 C 0 0 0 0 0 0 -4.6929 -0.4704 0.0942 C 0 0 0 0 0 0 -4.7360 0.9343 0.0206 C 0 0 0 0 0 0 -3.5618 1.7284 0.0331 C 0 0 0 0 0 0 -2.3197 1.0355 0.1230 C 0 0 0 0 0 0 -2.2732 -0.3784 0.1965 C 0 0 0 0 0 0 -1.1325 1.8343 0.1329 C 0 0 0 0 0 0 -1.1180 3.1942 0.0616 N 0 0 0 0 0 0 -2.3620 3.7343 -0.0140 C 0 0 0 0 0 0 -3.5289 3.1115 -0.0356 N 0 0 0 0 0 0 -4.6011 3.9180 -0.1369 N 0 0 0 0 0 0 -4.0905 5.1282 -0.1854 N 0 0 0 0 0 0 -2.6779 5.0680 -0.1034 C 0 0 0 0 0 0 -1.7981 6.2479 -0.1297 C 0 0 0 0 0 0 -0.5239 6.2444 0.4839 C 0 0 0 0 0 0 0.2965 7.3893 0.4408 C 0 0 0 0 0 0 -0.1493 8.5522 -0.2140 C 0 0 0 0 0 0 -1.4174 8.5699 -0.8232 C 0 0 0 0 0 0 -2.2363 7.4241 -0.7789 C 0 0 0 0 0 0 0.8555 9.9528 -0.2671 Cl 0 0 0 0 0 0 0.0793 1.2538 0.2144 N 0 0 0 0 0 0 1.3668 1.9002 0.3942 C 0 0 0 0 0 0 2.4850 0.8759 0.1796 C 0 0 1 0 0 0 2.4915 0.5303 -0.8565 H 0 0 0 0 0 0 3.8764 1.3636 0.5769 C 0 0 0 0 0 0 4.5879 0.0993 1.0437 C 0 0 0 0 0 0 3.4955 -0.9726 1.0492 C 0 0 0 0 0 0 2.2795 -0.2409 1.0318 O 0 0 0 0 0 0 -3.4205 -2.2098 0.2388 H 0 0 0 0 0 0 -5.6113 -1.0401 0.0823 H 0 0 0 0 0 0 -5.6995 1.4186 -0.0468 H 0 0 0 0 0 0 -1.3314 -0.9014 0.2628 H 0 0 0 0 0 0 -0.1679 5.3662 1.0009 H 0 0 0 0 0 0 1.2678 7.3769 0.9126 H 0 0 0 0 0 0 -1.7621 9.4627 -1.3237 H 0 0 0 0 0 0 -3.2094 7.4468 -1.2486 H 0 0 0 0 0 0 0.1200 0.2579 0.3791 H 0 0 0 0 0 0 1.4769 2.7307 -0.3050 H 0 0 0 0 0 0 1.4127 2.3142 1.4024 H 0 0 0 0 0 0 4.3883 1.8603 -0.2478 H 0 0 0 0 0 0 3.8109 2.0710 1.4046 H 0 0 0 0 0 0 5.4099 -0.1801 0.3838 H 0 0 0 0 0 0 4.9961 0.2428 2.0448 H 0 0 0 0 0 0 3.5565 -1.5893 0.1509 H 0 0 0 0 0 0 3.5542 -1.6298 1.9173 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02688967 > 23_R_28_22_25_24 > 42.9577 > 0.000103878 > 1 > 23_R_28_22_25_24 > 23_R_28_22_25_24 > ZINC02688967-1375 $$$$ ZINC02688970 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -8.2846 0.8643 2.2855 C 0 0 0 0 0 0 -8.0191 -0.2670 1.4999 C 0 0 0 0 0 0 -6.7628 -0.4175 0.8839 C 0 0 0 0 0 0 -5.7314 0.5446 1.0252 C 0 0 0 0 0 0 -6.0232 1.6844 1.8295 C 0 0 0 0 0 0 -7.2872 1.8390 2.4500 C 0 0 0 0 0 0 -4.9822 2.6548 1.9782 C 0 0 0 0 0 0 -3.7512 2.5589 1.4036 N 0 0 0 0 0 0 -3.6003 1.4332 0.6586 C 0 0 0 0 0 0 -4.4747 0.4629 0.4485 N 0 0 0 0 0 0 -4.0300 -0.5443 -0.3249 N 0 0 0 0 0 0 -2.7978 -0.1999 -0.6255 N 0 0 0 0 0 0 -2.4791 1.0470 -0.0344 C 0 0 0 0 0 0 -1.1765 1.7183 -0.1741 C 0 0 0 0 0 0 -0.0207 0.9430 -0.4190 C 0 0 0 0 0 0 1.2412 1.5549 -0.5560 C 0 0 0 0 0 0 1.3599 2.9530 -0.4524 C 0 0 0 0 0 0 0.2160 3.7369 -0.2146 C 0 0 0 0 0 0 -1.0450 3.1231 -0.0778 C 0 0 0 0 0 0 2.9031 3.7047 -0.6191 Cl 0 0 0 0 0 0 -5.1799 3.7580 2.7238 N 0 0 0 0 0 0 -4.1882 4.7272 3.1538 C 0 0 0 0 0 0 -4.8917 5.9131 3.8203 C 0 0 2 0 0 0 -5.5026 6.4517 3.0926 H 0 0 0 0 0 0 -3.9561 6.8836 4.5381 C 0 0 0 0 0 0 -4.7917 7.4065 5.7005 C 0 0 0 0 0 0 -6.0736 6.5721 5.6539 C 0 0 0 0 0 0 -5.7332 5.4437 4.8632 O 0 0 0 0 0 0 -9.2482 0.9845 2.7604 H 0 0 0 0 0 0 -8.7796 -1.0235 1.3672 H 0 0 0 0 0 0 -6.5842 -1.2979 0.2836 H 0 0 0 0 0 0 -7.5069 2.7038 3.0572 H 0 0 0 0 0 0 -0.1030 -0.1315 -0.5010 H 0 0 0 0 0 0 2.1179 0.9521 -0.7414 H 0 0 0 0 0 0 0.3061 4.8105 -0.1397 H 0 0 0 0 0 0 -1.9118 3.7433 0.0932 H 0 0 0 0 0 0 -6.0327 3.8174 3.2622 H 0 0 0 0 0 0 -3.5056 4.2424 3.8532 H 0 0 0 0 0 0 -3.5956 5.0683 2.3036 H 0 0 0 0 0 0 -3.0829 6.3569 4.9253 H 0 0 0 0 0 0 -3.6028 7.6762 3.8780 H 0 0 0 0 0 0 -4.2644 7.2539 6.6429 H 0 0 0 0 0 0 -5.0104 8.4708 5.6077 H 0 0 0 0 0 0 -6.4205 6.2764 6.6445 H 0 0 0 0 0 0 -6.8761 7.1256 5.1635 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02688970 > 23_S_28_22_25_24 > 42.9638 > 7.26702e-05 > 1 > 23_S_28_22_25_24 > 23_S_28_22_25_24 > ZINC02688970-1376 $$$$ ZINC02700291 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.2103 1.2781 -1.4932 C 0 0 0 0 0 0 2.1145 0.9441 -0.4941 C 0 0 0 0 0 0 0.9883 1.7895 -0.4046 C 0 0 0 0 0 0 -0.0438 1.5068 0.5083 C 0 0 0 0 0 0 0.0438 0.3727 1.3346 C 0 0 0 0 0 0 1.1631 -0.4764 1.2519 C 0 0 0 0 0 0 2.2132 -0.1951 0.3439 C 0 0 0 0 0 0 3.3605 -1.0231 0.2004 N 0 0 0 0 0 0 3.8509 -1.9836 1.0038 C 0 0 0 0 0 0 3.3546 -2.3192 2.0763 O 0 0 0 0 0 0 5.1345 -2.6860 0.5191 C 0 0 1 0 0 0 5.7437 -2.7386 1.4237 H 0 0 0 0 0 0 4.8178 -4.1626 0.1058 C 0 0 1 0 0 0 3.8264 -4.4265 0.4704 H 0 0 0 0 0 0 4.7388 -4.2801 -1.3385 N 0 0 0 0 0 0 5.2400 -3.4585 -2.2533 C 0 0 0 0 0 0 5.0568 -3.8579 -3.4980 N 0 0 0 0 0 0 4.3811 -5.0259 -3.2593 C 0 0 0 0 0 0 4.1670 -5.3264 -1.9770 N 0 0 0 0 0 0 5.8896 -2.3065 -1.8414 N 0 0 0 0 0 0 5.9707 -1.8950 -0.5146 C 0 0 0 0 0 0 6.7656 -0.8727 -0.1559 C 0 0 0 0 0 0 5.8349 -5.1624 0.6709 C 0 0 0 0 0 0 7.1976 -5.0388 0.3085 C 0 0 0 0 0 0 8.1614 -5.9362 0.8048 C 0 0 0 0 0 0 7.7735 -6.9722 1.6725 C 0 0 0 0 0 0 6.4220 -7.1064 2.0398 C 0 0 0 0 0 0 5.4515 -6.2118 1.5467 C 0 0 0 0 0 0 3.8136 -6.4448 2.0482 Cl 0 0 0 0 0 0 3.3066 0.4834 -2.2335 H 0 0 0 0 0 0 2.9944 2.2051 -2.0249 H 0 0 0 0 0 0 4.1665 1.4020 -0.9839 H 0 0 0 0 0 0 0.9073 2.6618 -1.0369 H 0 0 0 0 0 0 -0.9042 2.1574 0.5727 H 0 0 0 0 0 0 -0.7491 0.1483 2.0330 H 0 0 0 0 0 0 1.1867 -1.3441 1.8935 H 0 0 0 0 0 0 3.9300 -0.8317 -0.6087 H 0 0 0 0 0 0 4.0398 -5.6740 -4.0538 H 0 0 0 0 0 0 6.3620 -1.7949 -2.5731 H 0 0 0 0 0 0 6.8392 -0.5601 0.8774 H 0 0 0 0 0 0 7.3619 -0.3292 -0.8752 H 0 0 0 0 0 0 7.5133 -4.2503 -0.3585 H 0 0 0 0 0 0 9.1983 -5.8301 0.5188 H 0 0 0 0 0 0 8.5094 -7.6641 2.0559 H 0 0 0 0 0 0 6.1226 -7.9021 2.7060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 M END > ZINC02700291 > 11_S_9_21_13_12 > 13_R_15_23_11_14 > 19.9045 > 0.00010796 > 1 > 11_S_9_21_13_12 > 13_R_15_23_11_14 > 11_S_9_21_13_12 > 13_R_15_23_11_14 > ZINC02700291-1377 $$$$ ZINC02700295 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.5555 5.3165 -3.8425 C 0 0 0 0 0 0 3.3699 4.3466 -4.6829 C 0 0 0 0 0 0 3.4656 4.5594 -6.0745 C 0 0 0 0 0 0 4.2100 3.6788 -6.8802 C 0 0 0 0 0 0 4.8597 2.5767 -6.2973 C 0 0 0 0 0 0 4.7694 2.3563 -4.9102 C 0 0 0 0 0 0 4.0317 3.2429 -4.0881 C 0 0 0 0 0 0 3.8877 3.0648 -2.6846 N 0 0 0 0 0 0 4.5843 2.3004 -1.8248 C 0 0 0 0 0 0 5.5345 1.5865 -2.1354 O 0 0 0 0 0 0 4.1386 2.3561 -0.3503 C 0 0 2 0 0 0 5.0845 2.4195 0.1913 H 0 0 0 0 0 0 3.4752 0.9996 0.0639 C 0 0 2 0 0 0 3.6880 0.2544 -0.7008 H 0 0 0 0 0 0 2.0298 1.1262 0.0842 N 0 0 0 0 0 0 1.3085 2.2378 0.1699 C 0 0 0 0 0 0 0.0053 2.0345 0.2236 N 0 0 0 0 0 0 -0.0088 0.6657 0.1607 C 0 0 0 0 0 0 1.1830 0.0715 0.0786 N 0 0 0 0 0 0 1.9567 3.4615 0.2010 N 0 0 0 0 0 0 3.3315 3.6140 0.0493 C 0 0 0 0 0 0 3.9234 4.7999 0.2704 C 0 0 0 0 0 0 3.9879 0.4827 1.4144 C 0 0 0 0 0 0 3.7957 1.2727 2.5730 C 0 0 0 0 0 0 4.2505 0.8337 3.8304 C 0 0 0 0 0 0 4.9051 -0.4052 3.9456 C 0 0 0 0 0 0 5.1017 -1.2003 2.8017 C 0 0 0 0 0 0 4.6489 -0.7674 1.5396 C 0 0 0 0 0 0 4.9319 -1.8028 0.1845 Cl 0 0 0 0 0 0 3.1767 5.7634 -3.0655 H 0 0 0 0 0 0 2.1501 6.1258 -4.4503 H 0 0 0 0 0 0 1.7180 4.8020 -3.3704 H 0 0 0 0 0 0 2.9676 5.4003 -6.5350 H 0 0 0 0 0 0 4.2799 3.8462 -7.9454 H 0 0 0 0 0 0 5.4276 1.8944 -6.9129 H 0 0 0 0 0 0 5.2712 1.4918 -4.5030 H 0 0 0 0 0 0 3.1823 3.6375 -2.2488 H 0 0 0 0 0 0 -0.9240 0.0914 0.1785 H 0 0 0 0 0 0 1.3655 4.2558 0.4003 H 0 0 0 0 0 0 3.3623 5.6758 0.5645 H 0 0 0 0 0 0 4.9940 4.9166 0.1652 H 0 0 0 0 0 0 3.2932 2.2261 2.5035 H 0 0 0 0 0 0 4.0960 1.4473 4.7066 H 0 0 0 0 0 0 5.2557 -0.7470 4.9086 H 0 0 0 0 0 0 5.6041 -2.1525 2.8889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 M END > ZINC02700295 > 11_R_9_21_13_12 > 13_S_15_23_11_14 > 19.9045 > 7.2979e-05 > 1 > 11_R_9_21_13_12 > 13_S_15_23_11_14 > 11_R_9_21_13_12 > 13_S_15_23_11_14 > ZINC02700295-1378 $$$$ ZINC02700630 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.3377 7.8253 -0.1854 C 0 0 0 0 0 0 -3.9523 6.3725 -0.1169 C 0 0 0 0 0 0 -4.8783 5.3604 -0.1877 C 0 0 0 0 0 0 -4.1355 3.7910 -0.0383 S 0 0 0 0 0 0 -2.5347 4.4801 0.1173 C 0 0 0 0 0 0 -2.6204 5.8544 0.0430 C 0 0 0 0 0 0 -1.4203 6.7254 0.0645 C 0 0 0 0 0 0 -1.2209 7.8031 -0.6987 C 0 0 0 0 0 0 0.0187 8.4245 -0.3251 C 0 0 0 0 0 0 0.5110 9.4359 -0.8232 O 0 0 0 0 0 0 0.5157 7.6855 0.6852 N 0 0 0 0 0 0 -0.2986 6.6511 0.9785 C 0 0 0 0 0 0 -0.1048 5.7870 1.8362 O 0 0 0 0 0 0 1.7510 7.9590 1.3580 C 0 0 0 0 0 0 1.8218 7.9424 2.7727 C 0 0 0 0 0 0 3.0372 8.2079 3.4322 C 0 0 0 0 0 0 4.1963 8.4951 2.6881 C 0 0 0 0 0 0 4.1389 8.5159 1.2824 C 0 0 0 0 0 0 2.9251 8.2491 0.6206 C 0 0 0 0 0 0 -1.4155 3.7374 0.3183 N 0 0 0 0 0 0 -1.1547 2.4835 -0.0777 C 0 0 0 0 0 0 -1.8998 1.7965 -0.7753 O 0 0 0 0 0 0 0.1588 1.9696 0.3563 C 0 0 0 0 0 0 0.7497 0.7513 0.1599 C 0 0 0 0 0 0 2.0230 0.8075 0.7940 C 0 0 0 0 0 0 2.1196 2.0594 1.3321 C 0 0 0 0 0 0 0.9945 2.7803 1.0732 O 0 0 0 0 0 0 -6.3582 5.4711 -0.3624 C 0 0 0 0 0 0 -4.2697 8.2047 -1.2049 H 0 0 0 0 0 0 -5.3617 7.9877 0.1514 H 0 0 0 0 0 0 -3.7050 8.4434 0.4512 H 0 0 0 0 0 0 -1.8753 8.1674 -1.4743 H 0 0 0 0 0 0 0.9461 7.7227 3.3670 H 0 0 0 0 0 0 3.0793 8.1902 4.5115 H 0 0 0 0 0 0 5.1283 8.6999 3.1949 H 0 0 0 0 0 0 5.0270 8.7386 0.7090 H 0 0 0 0 0 0 2.9066 8.2731 -0.4599 H 0 0 0 0 0 0 -0.6732 4.1648 0.8633 H 0 0 0 0 0 0 0.3057 -0.0740 -0.3783 H 0 0 0 0 0 0 2.7721 0.0309 0.8495 H 0 0 0 0 0 0 2.8787 2.5777 1.9013 H 0 0 0 0 0 0 -6.6048 6.1097 -1.2108 H 0 0 0 0 0 0 -6.8078 4.4940 -0.5426 H 0 0 0 0 0 0 -6.8237 5.8921 0.5289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02700630 > 23.9262 > 8.83603e-05 > 1 > ZINC02700630-1379 $$$$ ZINC02707417 3D Structure written by MMmdl. 52 57 0 0 1 0 999 V2000 3.7574 2.8528 -0.3512 C 0 0 0 0 0 0 2.5598 3.6127 -0.4055 O 0 0 0 0 0 0 1.3627 2.9496 -0.2485 C 0 0 0 0 0 0 1.2406 1.5522 -0.0711 C 0 0 0 0 0 0 -0.0265 0.9627 0.0950 C 0 0 0 0 0 0 -1.2028 1.7525 0.0872 C 0 0 0 0 0 0 -1.0836 3.1496 -0.1060 C 0 0 0 0 0 0 0.1942 3.7307 -0.2657 C 0 0 0 0 0 0 -2.3195 4.0515 -0.0907 C 0 0 1 0 0 0 -3.2181 3.4456 -0.1985 H 0 0 0 0 0 0 -2.4714 4.8234 1.2249 C 0 0 0 0 0 0 -2.6139 6.1649 1.2432 C 0 0 0 0 0 0 -2.8560 6.8460 2.5229 C 0 0 0 0 0 0 -2.7412 8.2460 2.6758 C 0 0 0 0 0 0 -2.9906 8.8460 3.9256 C 0 0 0 0 0 0 -3.3557 8.0514 5.0287 C 0 0 0 0 0 0 -3.4617 6.6550 4.8848 C 0 0 0 0 0 0 -3.1984 6.0467 3.6423 C 0 0 0 0 0 0 -3.3213 4.6769 3.5355 O 0 0 0 0 0 0 -2.5499 4.0196 2.5206 C 0 0 2 0 0 0 -3.0753 3.0906 2.2974 H 0 0 0 0 0 0 -1.2094 3.7000 3.1245 C 0 0 0 0 0 0 -0.8230 2.5002 3.6664 C 0 0 0 0 0 0 0.5229 2.4976 4.1374 C 0 0 0 0 0 0 1.1506 3.7008 3.9539 C 0 0 0 0 0 0 0.0962 4.8630 3.1987 S 0 0 0 0 0 0 -2.6166 6.9107 0.0675 N 0 0 0 0 0 0 -2.4781 6.3040 -1.1717 C 0 0 0 0 0 0 -2.3322 4.9799 -1.2182 N 0 0 0 0 0 0 -2.2649 4.6072 -2.5181 N 0 0 0 0 0 0 -2.3425 5.7805 -3.1500 C 0 0 0 0 0 0 -2.4885 6.8884 -2.3564 N 0 0 0 0 0 0 -2.4658 1.2329 0.2836 O 0 0 0 0 0 0 -2.6030 -0.1697 0.4551 C 0 0 0 0 0 0 3.8664 2.3497 0.6106 H 0 0 0 0 0 0 3.7974 2.1149 -1.1534 H 0 0 0 0 0 0 4.6114 3.5188 -0.4734 H 0 0 0 0 0 0 2.1055 0.9083 -0.0523 H 0 0 0 0 0 0 -0.0642 -0.1055 0.2372 H 0 0 0 0 0 0 0.2859 4.7993 -0.3915 H 0 0 0 0 0 0 -2.4559 8.8705 1.8435 H 0 0 0 0 0 0 -2.9018 9.9169 4.0379 H 0 0 0 0 0 0 -3.5506 8.5107 5.9869 H 0 0 0 0 0 0 -3.7371 6.0429 5.7309 H 0 0 0 0 0 0 -1.4570 1.6282 3.7307 H 0 0 0 0 0 0 0.9753 1.6248 4.5856 H 0 0 0 0 0 0 2.1620 3.9810 4.2099 H 0 0 0 0 0 0 -2.7638 7.9071 0.0822 H 0 0 0 0 0 0 -2.3059 5.8405 -4.2282 H 0 0 0 0 0 0 -3.6580 -0.4146 0.5778 H 0 0 0 0 0 0 -2.2376 -0.7158 -0.4156 H 0 0 0 0 0 0 -2.0792 -0.5148 1.3475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 32 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 33 34 1 0 0 0 34 50 1 0 0 0 34 51 1 0 0 0 34 52 1 0 0 0 M END > ZINC02707417 > 9_S_29_11_7_10 > 20_S_19_22_11_21 > 23.3081 > 8.77561e-05 > 1 > 9_S_29_11_7_10 > 20_S_19_22_11_21 > 9_S_29_11_7_10 > 20_S_19_22_11_21 > ZINC02707417-1380 $$$$ ZINC02707666 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 0.3672 -0.2118 0.2699 C 0 0 0 0 0 0 0.1540 1.2851 0.1811 C 0 0 0 0 0 0 0.9561 2.1627 0.9367 C 0 0 0 0 0 0 0.7574 3.5540 0.8504 C 0 0 0 0 0 0 -0.2480 4.0862 0.0149 C 0 0 0 0 0 0 -1.0419 3.2001 -0.7529 C 0 0 0 0 0 0 -0.8424 1.8089 -0.6661 C 0 0 0 0 0 0 -0.3731 5.5019 -0.0313 N 0 0 0 0 0 0 -1.4115 6.2526 -0.4419 C 0 0 0 0 0 0 -2.4712 5.7990 -0.8705 O 0 0 0 0 0 0 -1.2095 7.7679 -0.3482 C 0 0 0 0 0 0 -2.4758 8.5081 -0.3729 N 0 0 0 0 0 0 -3.3702 8.5723 0.7040 C 0 0 0 0 0 0 -4.4749 9.3003 0.4970 C 0 0 0 0 0 0 -4.4465 10.0520 -1.0903 S 0 0 0 0 0 0 -2.8581 9.2902 -1.4571 C 0 0 0 0 0 0 -2.2492 9.4794 -2.5096 O 0 0 0 0 0 0 -5.5556 9.5346 1.5529 C 0 0 2 0 0 0 -6.1270 8.6059 1.5874 H 0 0 0 0 0 0 -6.6251 10.5983 1.2897 C 0 0 0 0 0 0 -7.3908 10.5844 0.1017 C 0 0 0 0 0 0 -8.3578 11.5784 -0.1399 C 0 0 0 0 0 0 -8.5831 12.5860 0.8155 C 0 0 0 0 0 0 -7.8620 12.5787 2.0239 C 0 0 0 0 0 0 -6.9072 11.5755 2.2787 C 0 0 0 0 0 0 -6.2869 11.5709 3.5051 O 0 0 0 0 0 0 -5.8460 10.2958 3.9498 C 0 0 0 0 0 0 -4.8701 9.7072 2.9258 C 0 0 1 0 0 0 -4.0739 10.4468 2.8218 H 0 0 0 0 0 0 -4.2391 8.3820 3.3941 C 0 0 0 0 0 0 -2.9429 7.8023 2.2518 S 0 0 0 0 0 0 1.0801 -0.5358 -0.4886 H 0 0 0 0 0 0 0.7543 -0.4939 1.2494 H 0 0 0 0 0 0 -0.5694 -0.7476 0.1124 H 0 0 0 0 0 0 1.7275 1.7727 1.5849 H 0 0 0 0 0 0 1.3842 4.2065 1.4401 H 0 0 0 0 0 0 -1.8061 3.5629 -1.4238 H 0 0 0 0 0 0 -1.4587 1.1480 -1.2583 H 0 0 0 0 0 0 0.4082 6.0123 0.3461 H 0 0 0 0 0 0 -0.6631 8.0209 0.5599 H 0 0 0 0 0 0 -0.5719 8.0721 -1.1794 H 0 0 0 0 0 0 -7.2332 9.8150 -0.6398 H 0 0 0 0 0 0 -8.9240 11.5689 -1.0601 H 0 0 0 0 0 0 -9.3211 13.3530 0.6312 H 0 0 0 0 0 0 -8.0567 13.3331 2.7718 H 0 0 0 0 0 0 -6.7020 9.6368 4.1050 H 0 0 0 0 0 0 -5.3575 10.4194 4.9166 H 0 0 0 0 0 0 -5.0028 7.6078 3.4774 H 0 0 0 0 0 0 -3.7970 8.4944 4.3845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02707666 > 18_S_14_20_28_19 > 28_S_30_27_18_29 > 4.01953 > 7.36836e-05 > 1 > 18_S_14_20_28_19 > 28_S_30_27_18_29 > 18_S_14_20_28_19 > 28_S_30_27_18_29 > ZINC02707666-1381 $$$$ ZINC02708025 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.3850 -2.2696 -0.6128 C 0 0 0 0 0 0 1.0145 -2.4246 -0.6408 C 0 0 0 0 0 0 1.8482 -1.3718 -0.2162 C 0 0 0 0 0 0 1.2881 -0.1625 0.2392 C 0 0 0 0 0 0 -0.1221 0.0021 0.2453 C 0 0 0 0 0 0 -0.9504 -1.0582 -0.1694 C 0 0 0 0 0 0 -0.7048 1.1777 0.6581 O 0 0 0 0 0 0 0.1839 2.2896 0.7190 C 0 0 0 0 0 0 1.4913 1.8720 1.4221 C 0 0 1 0 0 0 1.2656 1.4878 2.4181 H 0 0 0 0 0 0 2.1287 0.8411 0.6616 O 0 0 0 0 0 0 2.4611 3.0512 1.5874 C 0 0 0 0 0 0 2.0518 4.1277 2.0200 O 0 0 0 0 0 0 3.7349 2.8104 1.2455 N 0 0 0 0 0 0 4.8364 3.6864 1.2906 C 0 0 0 0 0 0 6.0237 3.2318 0.8915 N 0 0 0 0 0 0 7.0164 4.2118 0.9879 C 0 0 0 0 0 0 6.5673 5.4176 1.4729 C 0 0 0 0 0 0 4.8581 5.3662 1.8255 S 0 0 0 0 0 0 7.3614 6.6626 1.7000 C 0 0 0 0 0 0 8.1522 7.0704 0.4697 C 0 0 0 0 0 0 9.5586 6.9512 0.4513 C 0 0 0 0 0 0 10.2842 7.3264 -0.6968 C 0 0 0 0 0 0 9.6089 7.8203 -1.8288 C 0 0 0 0 0 0 8.2066 7.9392 -1.8143 C 0 0 0 0 0 0 7.4787 7.5652 -0.6675 C 0 0 0 0 0 0 10.3078 8.1794 -2.9306 F 0 0 0 0 0 0 -1.0260 -3.0776 -0.9350 H 0 0 0 0 0 0 1.4489 -3.3523 -0.9845 H 0 0 0 0 0 0 2.9210 -1.4952 -0.2320 H 0 0 0 0 0 0 -2.0235 -0.9357 -0.1544 H 0 0 0 0 0 0 0.3822 2.6568 -0.2892 H 0 0 0 0 0 0 -0.3116 3.0948 1.2629 H 0 0 0 0 0 0 3.9178 1.8823 0.8945 H 0 0 0 0 0 0 8.0245 3.9671 0.6847 H 0 0 0 0 0 0 6.7014 7.4858 1.9773 H 0 0 0 0 0 0 8.0353 6.5175 2.5451 H 0 0 0 0 0 0 10.0875 6.5717 1.3136 H 0 0 0 0 0 0 11.3602 7.2370 -0.7148 H 0 0 0 0 0 0 7.6930 8.3165 -2.6860 H 0 0 0 0 0 0 6.4015 7.6536 -0.6639 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC02708025 > 9_R_11_12_8_10 > 0.370184 > 9.78884e-05 > 1 > 9_R_11_12_8_10 > 9_R_11_12_8_10 > ZINC02708025-1382 $$$$ ZINC02708303 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.7845 -0.4920 0.2082 C 0 0 0 0 0 0 -0.4077 0.1306 0.3102 C 0 0 0 0 0 0 0.7214 -0.6822 0.5391 C 0 0 0 0 0 0 2.0001 -0.1016 0.6399 C 0 0 0 0 0 0 2.1541 1.2920 0.5120 C 0 0 0 0 0 0 1.0287 2.1108 0.2830 C 0 0 0 0 0 0 -0.2518 1.5265 0.1847 C 0 0 0 0 0 0 1.1977 3.6134 0.1519 C 0 0 0 0 0 0 1.5006 4.2613 1.4632 C 0 0 0 0 0 0 2.6679 4.8806 1.8402 C 0 0 0 0 0 0 2.6420 5.3863 3.1412 N 0 0 0 0 0 0 1.4772 5.1532 3.7506 C 0 0 0 0 0 0 0.3185 4.2949 2.7485 S 0 0 0 0 0 0 1.1699 5.5402 5.0732 N 0 0 0 0 0 0 1.9008 6.2270 5.9608 C 0 0 0 0 0 0 3.0280 6.6816 5.7742 O 0 0 0 0 0 0 1.2293 6.4276 7.2600 C 0 0 0 0 0 0 1.6608 7.0748 8.3950 C 0 0 0 0 0 0 0.6076 6.9659 9.3578 C 0 0 0 0 0 0 0.3750 7.3821 10.6885 C 0 0 0 0 0 0 -0.8408 7.0752 11.3399 C 0 0 0 0 0 0 -1.8486 6.3457 10.6732 C 0 0 0 0 0 0 -1.6420 5.9192 9.3466 C 0 0 0 0 0 0 -0.4262 6.2361 8.7207 C 0 0 0 0 0 0 -0.0369 5.9121 7.4387 O 0 0 0 0 0 0 -2.4214 0.0805 -0.4665 H 0 0 0 0 0 0 -1.7240 -1.5121 -0.1722 H 0 0 0 0 0 0 -2.2582 -0.5185 1.1897 H 0 0 0 0 0 0 0.6121 -1.7523 0.6410 H 0 0 0 0 0 0 2.8637 -0.7257 0.8183 H 0 0 0 0 0 0 3.1374 1.7318 0.5966 H 0 0 0 0 0 0 -1.1174 2.1510 0.0170 H 0 0 0 0 0 0 1.9983 3.8140 -0.5611 H 0 0 0 0 0 0 0.2956 4.0523 -0.2756 H 0 0 0 0 0 0 3.5651 5.0053 1.2512 H 0 0 0 0 0 0 0.2665 5.2673 5.4267 H 0 0 0 0 0 0 2.6150 7.5649 8.5175 H 0 0 0 0 0 0 1.1383 7.9406 11.2091 H 0 0 0 0 0 0 -1.0012 7.4019 12.3587 H 0 0 0 0 0 0 -2.7759 6.1154 11.1802 H 0 0 0 0 0 0 -2.3969 5.3602 8.8162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 M END > ZINC02708303 > -9.13616 > 7.70871e-05 > 1 > ZINC02708303-1383 $$$$ ZINC02713089 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.3893 9.7731 -0.0697 C 0 0 0 0 0 0 4.0862 9.2159 -0.0343 O 0 0 0 0 0 0 4.0999 7.7983 -0.0348 C 0 0 0 0 0 0 2.6522 7.2959 0.0006 C 0 0 0 0 0 0 2.5687 5.7643 0.0030 C 0 0 0 0 0 0 1.1897 5.2940 0.0314 N 0 0 0 0 0 0 0.7763 4.0098 0.0303 C 0 0 0 0 0 0 -0.6193 3.6931 0.0464 C 0 0 0 0 0 0 -1.6171 4.6983 0.0690 C 0 0 0 0 0 0 -2.9775 4.3506 0.0866 C 0 0 0 0 0 0 -3.3425 2.9963 0.0818 C 0 0 0 0 0 0 -2.3495 1.9995 0.0587 C 0 0 0 0 0 0 -0.9666 2.3103 0.0395 C 0 0 0 0 0 0 0.0623 1.3831 0.0150 N 0 0 0 0 0 0 1.3152 1.8061 -0.0012 C 0 0 0 0 0 0 1.7742 3.0837 0.0108 N 0 0 0 0 0 0 2.0710 0.6595 -0.0162 C 0 0 0 0 0 0 1.1472 -0.4138 0.0027 N 0 0 0 0 0 0 -0.0844 0.0456 0.0166 N 0 0 0 0 0 0 3.5330 0.4930 -0.0320 C 0 0 0 0 0 0 4.1030 -0.6884 0.4940 C 0 0 0 0 0 0 5.4998 -0.8736 0.4993 C 0 0 0 0 0 0 6.3425 0.1248 -0.0248 C 0 0 0 0 0 0 5.7861 1.3025 -0.5566 C 0 0 0 0 0 0 4.3907 1.4833 -0.5633 C 0 0 0 0 0 0 6.9206 2.6538 -1.2682 Br 0 0 0 0 0 0 5.9725 9.4706 0.8012 H 0 0 0 0 0 0 5.9241 9.4712 -0.9713 H 0 0 0 0 0 0 5.3229 10.8611 -0.0675 H 0 0 0 0 0 0 4.6479 7.4274 0.8331 H 0 0 0 0 0 0 4.6044 7.4274 -0.9287 H 0 0 0 0 0 0 2.1181 7.6952 -0.8624 H 0 0 0 0 0 0 2.1600 7.6957 0.8879 H 0 0 0 0 0 0 3.0993 5.3634 0.8684 H 0 0 0 0 0 0 3.0632 5.3634 -0.8836 H 0 0 0 0 0 0 0.4747 6.0033 0.0475 H 0 0 0 0 0 0 -1.3542 5.7446 0.0739 H 0 0 0 0 0 0 -3.7374 5.1193 0.1041 H 0 0 0 0 0 0 -4.3868 2.7177 0.0955 H 0 0 0 0 0 0 -2.6574 0.9638 0.0549 H 0 0 0 0 0 0 3.4616 -1.4587 0.8995 H 0 0 0 0 0 0 5.9229 -1.7807 0.9058 H 0 0 0 0 0 0 7.4141 -0.0105 -0.0225 H 0 0 0 0 0 0 3.9899 2.3903 -0.9883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC02713089 > 36.3579 > 9.49986e-05 > 1 > ZINC02713089-1384 $$$$ ZINC02713098 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -3.4581 -1.1275 0.1841 C 0 0 0 0 0 0 -4.6920 -0.4665 0.0940 C 0 0 0 0 0 0 -4.7344 0.9382 0.0195 C 0 0 0 0 0 0 -3.5599 1.7317 0.0327 C 0 0 0 0 0 0 -2.3181 1.0384 0.1243 C 0 0 0 0 0 0 -2.2724 -0.3754 0.1988 C 0 0 0 0 0 0 -1.1306 1.8367 0.1347 C 0 0 0 0 0 0 -1.1154 3.1966 0.0626 N 0 0 0 0 0 0 -2.3591 3.7370 -0.0146 C 0 0 0 0 0 0 -3.5263 3.1147 -0.0369 N 0 0 0 0 0 0 -4.5980 3.9217 -0.1399 N 0 0 0 0 0 0 -4.0867 5.1316 -0.1886 N 0 0 0 0 0 0 -2.6745 5.0706 -0.1055 C 0 0 0 0 0 0 -1.7954 6.2492 -0.1319 C 0 0 0 0 0 0 -0.5248 6.2494 0.4891 C 0 0 0 0 0 0 0.2943 7.3950 0.4461 C 0 0 0 0 0 0 -0.1511 8.5538 -0.2175 C 0 0 0 0 0 0 -1.4157 8.5659 -0.8342 C 0 0 0 0 0 0 -2.2322 7.4206 -0.7894 C 0 0 0 0 0 0 -2.0195 10.1320 -1.7294 Br 0 0 0 0 0 0 0.0808 1.2555 0.2176 N 0 0 0 0 0 0 1.3691 1.9009 0.3951 C 0 0 0 0 0 0 2.4858 0.8752 0.1799 C 0 0 1 0 0 0 2.4901 0.5279 -0.8556 H 0 0 0 0 0 0 3.8785 1.3618 0.5740 C 0 0 0 0 0 0 4.5908 0.0962 1.0361 C 0 0 0 0 0 0 3.4962 -0.9735 1.0499 C 0 0 0 0 0 0 2.2812 -0.2399 1.0345 O 0 0 0 0 0 0 -3.4205 -2.2064 0.2410 H 0 0 0 0 0 0 -5.6107 -1.0357 0.0814 H 0 0 0 0 0 0 -5.6976 1.4228 -0.0494 H 0 0 0 0 0 0 -1.3309 -0.8989 0.2663 H 0 0 0 0 0 0 -0.1720 5.3725 1.0118 H 0 0 0 0 0 0 1.2628 7.3847 0.9245 H 0 0 0 0 0 0 0.4724 9.4350 -0.2534 H 0 0 0 0 0 0 -3.2017 7.4424 -1.2658 H 0 0 0 0 0 0 0.1206 0.2596 0.3826 H 0 0 0 0 0 0 1.4789 2.7305 -0.3051 H 0 0 0 0 0 0 1.4168 2.3158 1.4028 H 0 0 0 0 0 0 4.3882 1.8602 -0.2510 H 0 0 0 0 0 0 3.8152 2.0673 1.4035 H 0 0 0 0 0 0 5.4069 -0.1852 0.3699 H 0 0 0 0 0 0 5.0071 0.2392 2.0339 H 0 0 0 0 0 0 3.5526 -1.5937 0.1537 H 0 0 0 0 0 0 3.5569 -1.6276 1.9202 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02713098 > 23_R_28_22_25_24 > 39.9544 > 0.000101282 > 1 > 23_R_28_22_25_24 > 23_R_28_22_25_24 > ZINC02713098-1385 $$$$ ZINC02717895 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.6347 0.5803 5.6657 C 0 0 0 0 0 0 8.5867 1.3781 4.3792 C 0 0 0 0 0 0 9.7227 1.4489 3.5480 C 0 0 0 0 0 0 9.6799 2.1952 2.3542 C 0 0 0 0 0 0 8.5012 2.8761 1.9749 C 0 0 0 0 0 0 7.3694 2.8090 2.8185 C 0 0 0 0 0 0 7.4109 2.0633 4.0129 C 0 0 0 0 0 0 8.4686 3.6230 0.7673 N 0 0 0 0 0 0 7.4100 3.8760 -0.0926 C 0 0 0 0 0 0 7.9013 4.6279 -1.1037 C 0 0 0 0 0 0 9.2778 4.8238 -0.8516 C 0 0 0 0 0 0 9.6100 4.2036 0.2809 N 0 0 0 0 0 0 7.0297 5.0773 -2.2148 C 0 0 0 0 0 0 7.4274 5.7646 -3.1508 O 0 0 0 0 0 0 5.7643 4.6453 -2.0775 N 0 0 0 0 0 0 5.1129 4.9089 -2.7987 H 0 0 0 0 0 0 5.3215 3.8540 -0.9983 C 0 0 0 0 0 0 6.0887 3.4592 -0.0147 N 0 0 0 0 0 0 3.5523 3.5048 -1.2214 S 0 0 0 0 0 0 3.1761 2.4553 0.2204 C 0 0 1 0 0 0 4.0353 1.8077 0.3998 H 0 0 0 0 0 0 2.9229 3.2933 1.4834 C 0 0 0 0 0 0 1.9890 1.5630 -0.1166 C 0 0 0 0 0 0 0.7226 2.1234 -0.3977 C 0 0 0 0 0 0 -0.3704 1.2916 -0.7092 C 0 0 0 0 0 0 -0.2050 -0.1060 -0.7425 C 0 0 0 0 0 0 1.0542 -0.6712 -0.4652 C 0 0 0 0 0 0 2.1477 0.1603 -0.1538 C 0 0 0 0 0 0 8.9827 1.2097 6.4851 H 0 0 0 0 0 0 7.6479 0.1945 5.9231 H 0 0 0 0 0 0 9.3131 -0.2682 5.5721 H 0 0 0 0 0 0 10.6333 0.9355 3.8206 H 0 0 0 0 0 0 10.5562 2.2444 1.7240 H 0 0 0 0 0 0 6.4652 3.3391 2.5627 H 0 0 0 0 0 0 6.5379 2.0255 4.6482 H 0 0 0 0 0 0 10.0183 5.3627 -1.4250 H 0 0 0 0 0 0 3.7977 3.8889 1.7444 H 0 0 0 0 0 0 2.0844 3.9773 1.3535 H 0 0 0 0 0 0 2.6987 2.6505 2.3351 H 0 0 0 0 0 0 0.5852 3.1948 -0.3797 H 0 0 0 0 0 0 -1.3361 1.7260 -0.9242 H 0 0 0 0 0 0 -1.0433 -0.7443 -0.9821 H 0 0 0 0 0 0 1.1816 -1.7439 -0.4920 H 0 0 0 0 0 0 3.1083 -0.2881 0.0560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02717895 > 20_S_19_23_22_21 > -6.27358 > 9.9714e-05 > 1 > 20_S_19_23_22_21 > 20_S_19_23_22_21 > ZINC02717895-1386 $$$$ ZINC02717895 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.3431 0.3721 5.4904 C 0 0 0 0 0 0 8.3491 1.2438 4.2517 C 0 0 0 0 0 0 9.5356 1.4143 3.5111 C 0 0 0 0 0 0 9.5408 2.2269 2.3607 C 0 0 0 0 0 0 8.3601 2.8783 1.9331 C 0 0 0 0 0 0 7.1767 2.7086 2.6886 C 0 0 0 0 0 0 7.1704 1.8959 3.8386 C 0 0 0 0 0 0 8.3770 3.6979 0.7702 N 0 0 0 0 0 0 7.3527 3.9266 -0.1500 C 0 0 0 0 0 0 7.9157 4.8110 -1.0975 C 0 0 0 0 0 0 9.2582 5.0339 -0.6578 C 0 0 0 0 0 0 9.5213 4.3679 0.4397 N 0 0 0 0 0 0 7.0563 5.1964 -2.1387 C 0 0 0 0 0 0 7.4609 6.0466 -3.1230 O 0 0 0 0 0 0 5.8065 4.7165 -2.1660 N 0 0 0 0 0 0 8.3574 6.3203 -3.0372 H 0 0 0 0 0 0 5.4081 3.8857 -1.2110 C 0 0 0 0 0 0 6.0901 3.4299 -0.1687 N 0 0 0 0 0 0 3.7240 3.3185 -1.3895 S 0 0 0 0 0 0 3.3433 2.4966 0.1955 C 0 0 1 0 0 0 4.1965 1.8764 0.4708 H 0 0 0 0 0 0 3.0818 3.5102 1.3219 C 0 0 0 0 0 0 2.1529 1.5659 -0.0013 C 0 0 0 0 0 0 0.9061 2.0732 -0.4300 C 0 0 0 0 0 0 -0.1922 1.2090 -0.6053 C 0 0 0 0 0 0 -0.0514 -0.1689 -0.3531 C 0 0 0 0 0 0 1.1888 -0.6819 0.0726 C 0 0 0 0 0 0 2.2874 0.1824 0.2474 C 0 0 0 0 0 0 8.5871 0.9674 6.3705 H 0 0 0 0 0 0 7.3635 -0.0818 5.6430 H 0 0 0 0 0 0 9.0753 -0.4315 5.4051 H 0 0 0 0 0 0 10.4476 0.9245 3.8205 H 0 0 0 0 0 0 10.4588 2.3454 1.8037 H 0 0 0 0 0 0 6.2621 3.2033 2.3981 H 0 0 0 0 0 0 6.2560 1.7785 4.4022 H 0 0 0 0 0 0 10.0287 5.6469 -1.1030 H 0 0 0 0 0 0 3.9501 4.1456 1.4930 H 0 0 0 0 0 0 2.2382 4.1595 1.0881 H 0 0 0 0 0 0 2.8590 2.9985 2.2583 H 0 0 0 0 0 0 0.7929 3.1285 -0.6328 H 0 0 0 0 0 0 -1.1413 1.6042 -0.9370 H 0 0 0 0 0 0 -0.8932 -0.8321 -0.4895 H 0 0 0 0 0 0 1.2985 -1.7396 0.2632 H 0 0 0 0 0 0 3.2344 -0.2236 0.5723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02717895 > 20_S_19_23_22_21 > -85.8704 > 7.78666e-05 > 1 > 20_S_19_23_22_21 > 20_S_19_23_22_21 > ZINC02717895-1387 $$$$ ZINC02717895 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.0410 0.4997 5.4777 C 0 0 0 0 0 0 8.1361 1.3374 4.2192 C 0 0 0 0 0 0 9.2388 1.1883 3.3532 C 0 0 0 0 0 0 9.3331 1.9721 2.1868 C 0 0 0 0 0 0 8.3220 2.9055 1.8749 C 0 0 0 0 0 0 7.2269 3.0649 2.7523 C 0 0 0 0 0 0 7.1331 2.2818 3.9192 C 0 0 0 0 0 0 8.4070 3.6745 0.6916 N 0 0 0 0 0 0 7.4157 4.0041 -0.2109 C 0 0 0 0 0 0 7.9695 4.7498 -1.1708 C 0 0 0 0 0 0 9.3456 4.8650 -0.8629 C 0 0 0 0 0 0 9.5998 4.1954 0.2680 N 0 0 0 0 0 0 7.1203 5.2552 -2.2941 C 0 0 0 0 0 0 7.6316 5.9511 -3.1688 O 0 0 0 0 0 0 5.7608 4.8780 -2.2577 N 0 0 0 0 0 0 5.7505 3.0703 0.5087 H 0 0 0 0 0 0 5.2942 4.1272 -1.2889 C 0 0 0 0 0 0 6.0814 3.6643 -0.2319 N 0 0 0 0 0 0 3.5442 3.5921 -1.1894 S 0 0 0 0 0 0 3.4297 2.4389 0.2208 C 0 0 1 0 0 0 4.3273 1.8212 0.2291 H 0 0 0 0 0 0 3.3111 3.1862 1.5595 C 0 0 0 0 0 0 2.2510 1.4995 0.0030 C 0 0 0 0 0 0 0.9379 2.0081 -0.1154 C 0 0 0 0 0 0 -0.1492 1.1347 -0.3121 C 0 0 0 0 0 0 0.0682 -0.2538 -0.3917 C 0 0 0 0 0 0 1.3736 -0.7680 -0.2763 C 0 0 0 0 0 0 2.4614 0.1052 -0.0801 C 0 0 0 0 0 0 8.5480 1.0016 6.3023 H 0 0 0 0 0 0 7.0012 0.3363 5.7621 H 0 0 0 0 0 0 8.5063 -0.4758 5.3321 H 0 0 0 0 0 0 10.0200 0.4768 3.5800 H 0 0 0 0 0 0 10.1810 1.8570 1.5263 H 0 0 0 0 0 0 6.4682 3.8056 2.5497 H 0 0 0 0 0 0 6.2961 2.4170 4.5894 H 0 0 0 0 0 0 10.1364 5.3763 -1.3927 H 0 0 0 0 0 0 4.1530 3.8551 1.7301 H 0 0 0 0 0 0 2.4070 3.7945 1.5944 H 0 0 0 0 0 0 3.2678 2.4849 2.3934 H 0 0 0 0 0 0 0.7602 3.0727 -0.0631 H 0 0 0 0 0 0 -1.1501 1.5311 -0.4056 H 0 0 0 0 0 0 -0.7657 -0.9236 -0.5450 H 0 0 0 0 0 0 1.5405 -1.8336 -0.3412 H 0 0 0 0 0 0 3.4569 -0.3062 0.0035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02717895 > 20_S_19_23_22_21 > 4.66466 > 0.00016545 > 1 > 20_S_19_23_22_21 > 20_S_19_23_22_21 > ZINC02717895-1388 $$$$ ZINC02717895 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.3431 0.3721 5.4904 C 0 0 0 0 0 0 8.3491 1.2438 4.2517 C 0 0 0 0 0 0 9.5356 1.4143 3.5111 C 0 0 0 0 0 0 9.5408 2.2269 2.3607 C 0 0 0 0 0 0 8.3601 2.8783 1.9331 C 0 0 0 0 0 0 7.1767 2.7086 2.6886 C 0 0 0 0 0 0 7.1704 1.8959 3.8386 C 0 0 0 0 0 0 8.3770 3.6979 0.7702 N 0 0 0 0 0 0 7.3527 3.9266 -0.1500 C 0 0 0 0 0 0 7.9157 4.8110 -1.0975 C 0 0 0 0 0 0 9.2582 5.0339 -0.6578 C 0 0 0 0 0 0 9.5213 4.3679 0.4397 N 0 0 0 0 0 0 7.0563 5.1964 -2.1387 C 0 0 0 0 0 0 7.4609 6.0466 -3.1230 O 0 0 0 0 0 0 5.8065 4.7165 -2.1660 N 0 0 0 0 0 0 8.3574 6.3203 -3.0372 H 0 0 0 0 0 0 5.4081 3.8857 -1.2110 C 0 0 0 0 0 0 6.0901 3.4299 -0.1687 N 0 0 0 0 0 0 3.7240 3.3185 -1.3895 S 0 0 0 0 0 0 3.3433 2.4966 0.1955 C 0 0 1 0 0 0 4.1965 1.8764 0.4708 H 0 0 0 0 0 0 3.0818 3.5102 1.3219 C 0 0 0 0 0 0 2.1529 1.5659 -0.0013 C 0 0 0 0 0 0 0.9061 2.0732 -0.4300 C 0 0 0 0 0 0 -0.1922 1.2090 -0.6053 C 0 0 0 0 0 0 -0.0514 -0.1689 -0.3531 C 0 0 0 0 0 0 1.1888 -0.6819 0.0726 C 0 0 0 0 0 0 2.2874 0.1824 0.2474 C 0 0 0 0 0 0 8.5871 0.9674 6.3705 H 0 0 0 0 0 0 7.3635 -0.0818 5.6430 H 0 0 0 0 0 0 9.0753 -0.4315 5.4051 H 0 0 0 0 0 0 10.4476 0.9245 3.8205 H 0 0 0 0 0 0 10.4588 2.3454 1.8037 H 0 0 0 0 0 0 6.2621 3.2033 2.3981 H 0 0 0 0 0 0 6.2560 1.7785 4.4022 H 0 0 0 0 0 0 10.0287 5.6469 -1.1030 H 0 0 0 0 0 0 3.9501 4.1456 1.4930 H 0 0 0 0 0 0 2.2382 4.1595 1.0881 H 0 0 0 0 0 0 2.8590 2.9985 2.2583 H 0 0 0 0 0 0 0.7929 3.1285 -0.6328 H 0 0 0 0 0 0 -1.1413 1.6042 -0.9370 H 0 0 0 0 0 0 -0.8932 -0.8321 -0.4895 H 0 0 0 0 0 0 1.2985 -1.7396 0.2632 H 0 0 0 0 0 0 3.2344 -0.2236 0.5723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02717895 > 20_S_19_23_22_21 > -85.8704 > 7.78666e-05 > 1 > 20_S_19_23_22_21 > 20_S_19_23_22_21 > ZINC02717895-1389 $$$$ ZINC02717896 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.6203 -5.3035 -0.0599 C 0 0 0 0 0 0 5.4668 -3.7976 -0.0095 C 0 0 0 0 0 0 6.4970 -2.9649 -0.4906 C 0 0 0 0 0 0 6.3563 -1.5644 -0.4389 C 0 0 0 0 0 0 5.1840 -0.9794 0.0905 C 0 0 0 0 0 0 4.1597 -1.8205 0.5806 C 0 0 0 0 0 0 4.2991 -3.2214 0.5298 C 0 0 0 0 0 0 5.0518 0.4341 0.1341 N 0 0 0 0 0 0 3.9149 1.2237 0.0419 C 0 0 0 0 0 0 4.3269 2.5093 0.1241 C 0 0 0 0 0 0 5.7329 2.4925 0.2633 C 0 0 0 0 0 0 6.1599 1.2295 0.2602 N 0 0 0 0 0 0 3.3582 3.6282 0.0485 C 0 0 0 0 0 0 3.6824 4.8096 0.1240 O 0 0 0 0 0 0 2.0949 3.1992 -0.1143 N 0 0 0 0 0 0 1.3792 3.9050 -0.1751 H 0 0 0 0 0 0 1.7366 1.8388 -0.2020 C 0 0 0 0 0 0 2.5896 0.8493 -0.1289 N 0 0 0 0 0 0 -0.0627 1.7265 -0.4298 S 0 0 0 0 0 0 -0.3377 -0.0737 -0.4997 C 0 0 2 0 0 0 0.3443 -0.5474 0.2075 H 0 0 0 0 0 0 -0.0573 -0.6378 -1.9012 C 0 0 0 0 0 0 -1.7583 -0.3724 -0.0399 C 0 0 0 0 0 0 -2.8684 0.1087 -0.7701 C 0 0 0 0 0 0 -4.1795 -0.1705 -0.3382 C 0 0 0 0 0 0 -4.3902 -0.9320 0.8270 C 0 0 0 0 0 0 -3.2890 -1.4131 1.5604 C 0 0 0 0 0 0 -1.9775 -1.1339 1.1290 C 0 0 0 0 0 0 6.0999 -5.6628 0.8508 H 0 0 0 0 0 0 4.6501 -5.7921 -0.1540 H 0 0 0 0 0 0 6.2315 -5.6038 -0.9116 H 0 0 0 0 0 0 7.4010 -3.3929 -0.8990 H 0 0 0 0 0 0 7.1521 -0.9343 -0.8095 H 0 0 0 0 0 0 3.2652 -1.3978 1.0108 H 0 0 0 0 0 0 3.5080 -3.8500 0.9121 H 0 0 0 0 0 0 6.4309 3.3122 0.3542 H 0 0 0 0 0 0 -0.2289 -1.7142 -1.9264 H 0 0 0 0 0 0 -0.6966 -0.1815 -2.6567 H 0 0 0 0 0 0 0.9779 -0.4653 -2.1962 H 0 0 0 0 0 0 -2.7186 0.6981 -1.6631 H 0 0 0 0 0 0 -5.0242 0.2008 -0.9004 H 0 0 0 0 0 0 -5.3961 -1.1459 1.1586 H 0 0 0 0 0 0 -3.4509 -1.9965 2.4554 H 0 0 0 0 0 0 -1.1426 -1.5093 1.7029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02717896 > 20_R_19_23_22_21 > -6.20163 > 0.000132924 > 1 > 20_R_19_23_22_21 > 20_R_19_23_22_21 > ZINC02717896-1390 $$$$ ZINC02717896 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.2748 -5.3198 0.3818 C 0 0 0 0 0 0 5.1989 -3.8095 0.2943 C 0 0 0 0 0 0 6.1631 -3.0931 -0.4421 C 0 0 0 0 0 0 6.0933 -1.6886 -0.5204 C 0 0 0 0 0 0 5.0576 -0.9809 0.1338 C 0 0 0 0 0 0 4.1001 -1.7081 0.8782 C 0 0 0 0 0 0 4.1691 -3.1125 0.9567 C 0 0 0 0 0 0 4.9967 0.4380 0.0480 N 0 0 0 0 0 0 3.8714 1.2638 0.0481 C 0 0 0 0 0 0 4.3906 2.5732 -0.0687 C 0 0 0 0 0 0 5.8104 2.4143 -0.1333 C 0 0 0 0 0 0 6.1560 1.1518 -0.0717 N 0 0 0 0 0 0 3.4301 3.5971 -0.0901 C 0 0 0 0 0 0 3.7839 4.9081 -0.1959 O 0 0 0 0 0 0 2.1323 3.2776 -0.0085 N 0 0 0 0 0 0 4.7150 5.0453 -0.2124 H 0 0 0 0 0 0 1.7839 2.0010 0.0889 C 0 0 0 0 0 0 2.5595 0.9261 0.1295 N 0 0 0 0 0 0 0.0277 1.7230 0.2177 S 0 0 0 0 0 0 -0.2012 0.0562 -0.4878 C 0 0 2 0 0 0 0.5385 -0.6070 -0.0392 H 0 0 0 0 0 0 -0.0097 0.0467 -2.0129 C 0 0 0 0 0 0 -1.5784 -0.4645 -0.0955 C 0 0 0 0 0 0 -2.7466 0.2306 -0.4801 C 0 0 0 0 0 0 -4.0173 -0.2578 -0.1188 C 0 0 0 0 0 0 -4.1287 -1.4451 0.6297 C 0 0 0 0 0 0 -2.9687 -2.1422 1.0179 C 0 0 0 0 0 0 -1.6977 -1.6533 0.6570 C 0 0 0 0 0 0 5.8763 -5.6169 1.2412 H 0 0 0 0 0 0 4.2808 -5.7544 0.4910 H 0 0 0 0 0 0 5.7277 -5.7402 -0.5166 H 0 0 0 0 0 0 6.9615 -3.6151 -0.9494 H 0 0 0 0 0 0 6.8400 -1.1551 -1.0903 H 0 0 0 0 0 0 3.3055 -1.1972 1.4016 H 0 0 0 0 0 0 3.4282 -3.6500 1.5308 H 0 0 0 0 0 0 6.5775 3.1695 -0.2273 H 0 0 0 0 0 0 -0.1549 -0.9564 -2.4145 H 0 0 0 0 0 0 -0.7169 0.7105 -2.5100 H 0 0 0 0 0 0 0.9954 0.3669 -2.2863 H 0 0 0 0 0 0 -2.6682 1.1463 -1.0483 H 0 0 0 0 0 0 -4.9058 0.2814 -0.4136 H 0 0 0 0 0 0 -5.1034 -1.8188 0.9083 H 0 0 0 0 0 0 -3.0535 -3.0518 1.5945 H 0 0 0 0 0 0 -0.8149 -2.1960 0.9620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02717896 > 20_R_19_23_22_21 > -85.8574 > 6.6673e-05 > 1 > 20_R_19_23_22_21 > 20_R_19_23_22_21 > ZINC02717896-1391 $$$$ ZINC02717896 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.0245 -5.2252 -0.1904 C 0 0 0 0 0 0 5.0112 -3.7139 -0.0888 C 0 0 0 0 0 0 6.0568 -2.9586 -0.6583 C 0 0 0 0 0 0 6.0502 -1.5538 -0.5582 C 0 0 0 0 0 0 4.9950 -0.8934 0.1064 C 0 0 0 0 0 0 3.9570 -1.6535 0.6900 C 0 0 0 0 0 0 3.9642 -3.0584 0.5907 C 0 0 0 0 0 0 4.9792 0.5190 0.1847 N 0 0 0 0 0 0 3.9144 1.3901 0.0696 C 0 0 0 0 0 0 4.3845 2.6323 0.2105 C 0 0 0 0 0 0 5.7823 2.5257 0.4013 C 0 0 0 0 0 0 6.1316 1.2336 0.3730 N 0 0 0 0 0 0 3.4437 3.7920 0.1157 C 0 0 0 0 0 0 3.8794 4.9330 0.2540 O 0 0 0 0 0 0 2.0925 3.4715 -0.1375 N 0 0 0 0 0 0 2.3285 0.1883 -0.3796 H 0 0 0 0 0 0 1.7090 2.2245 -0.2707 C 0 0 0 0 0 0 2.5836 1.1403 -0.1785 N 0 0 0 0 0 0 -0.0222 1.7323 -0.6116 S 0 0 0 0 0 0 -0.0929 -0.0796 -0.4001 C 0 0 2 0 0 0 0.5565 -0.3491 0.4327 H 0 0 0 0 0 0 0.3663 -0.8234 -1.6659 C 0 0 0 0 0 0 -1.5078 -0.4788 -0.0030 C 0 0 0 0 0 0 -2.5973 -0.2183 -0.8644 C 0 0 0 0 0 0 -3.9034 -0.5932 -0.4945 C 0 0 0 0 0 0 -4.1302 -1.2312 0.7397 C 0 0 0 0 0 0 -3.0503 -1.4920 1.6043 C 0 0 0 0 0 0 -1.7437 -1.1169 1.2349 C 0 0 0 0 0 0 5.5716 -5.6535 0.6499 H 0 0 0 0 0 0 4.0111 -5.6274 -0.1816 H 0 0 0 0 0 0 5.5059 -5.5490 -1.1137 H 0 0 0 0 0 0 6.8710 -3.4510 -1.1707 H 0 0 0 0 0 0 6.8547 -0.9788 -0.9948 H 0 0 0 0 0 0 3.1641 -1.1672 1.2381 H 0 0 0 0 0 0 3.1705 -3.6321 1.0477 H 0 0 0 0 0 0 6.5260 3.2968 0.5416 H 0 0 0 0 0 0 0.3276 -1.9029 -1.5166 H 0 0 0 0 0 0 -0.2723 -0.5874 -2.5175 H 0 0 0 0 0 0 1.3857 -0.5657 -1.9493 H 0 0 0 0 0 0 -2.4359 0.2780 -1.8107 H 0 0 0 0 0 0 -4.7321 -0.3874 -1.1566 H 0 0 0 0 0 0 -5.1327 -1.5164 1.0244 H 0 0 0 0 0 0 -3.2256 -1.9778 2.5534 H 0 0 0 0 0 0 -0.9272 -1.3211 1.9120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02717896 > 20_R_19_23_22_21 > 4.63665 > 0.000125829 > 1 > 20_R_19_23_22_21 > 20_R_19_23_22_21 > ZINC02717896-1392 $$$$ ZINC02717896 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.2748 -5.3198 0.3818 C 0 0 0 0 0 0 5.1989 -3.8095 0.2943 C 0 0 0 0 0 0 6.1631 -3.0931 -0.4421 C 0 0 0 0 0 0 6.0933 -1.6886 -0.5204 C 0 0 0 0 0 0 5.0576 -0.9809 0.1338 C 0 0 0 0 0 0 4.1001 -1.7081 0.8782 C 0 0 0 0 0 0 4.1691 -3.1125 0.9567 C 0 0 0 0 0 0 4.9967 0.4380 0.0480 N 0 0 0 0 0 0 3.8714 1.2638 0.0481 C 0 0 0 0 0 0 4.3906 2.5732 -0.0687 C 0 0 0 0 0 0 5.8104 2.4143 -0.1333 C 0 0 0 0 0 0 6.1560 1.1518 -0.0717 N 0 0 0 0 0 0 3.4301 3.5971 -0.0901 C 0 0 0 0 0 0 3.7839 4.9081 -0.1959 O 0 0 0 0 0 0 2.1323 3.2776 -0.0085 N 0 0 0 0 0 0 4.7150 5.0453 -0.2124 H 0 0 0 0 0 0 1.7839 2.0010 0.0889 C 0 0 0 0 0 0 2.5595 0.9261 0.1295 N 0 0 0 0 0 0 0.0277 1.7230 0.2177 S 0 0 0 0 0 0 -0.2012 0.0562 -0.4878 C 0 0 2 0 0 0 0.5385 -0.6070 -0.0392 H 0 0 0 0 0 0 -0.0097 0.0467 -2.0129 C 0 0 0 0 0 0 -1.5784 -0.4645 -0.0955 C 0 0 0 0 0 0 -2.7466 0.2306 -0.4801 C 0 0 0 0 0 0 -4.0173 -0.2578 -0.1188 C 0 0 0 0 0 0 -4.1287 -1.4451 0.6297 C 0 0 0 0 0 0 -2.9687 -2.1422 1.0179 C 0 0 0 0 0 0 -1.6977 -1.6533 0.6570 C 0 0 0 0 0 0 5.8763 -5.6169 1.2412 H 0 0 0 0 0 0 4.2808 -5.7544 0.4910 H 0 0 0 0 0 0 5.7277 -5.7402 -0.5166 H 0 0 0 0 0 0 6.9615 -3.6151 -0.9494 H 0 0 0 0 0 0 6.8400 -1.1551 -1.0903 H 0 0 0 0 0 0 3.3055 -1.1972 1.4016 H 0 0 0 0 0 0 3.4282 -3.6500 1.5308 H 0 0 0 0 0 0 6.5775 3.1695 -0.2273 H 0 0 0 0 0 0 -0.1549 -0.9564 -2.4145 H 0 0 0 0 0 0 -0.7169 0.7105 -2.5100 H 0 0 0 0 0 0 0.9954 0.3669 -2.2863 H 0 0 0 0 0 0 -2.6682 1.1463 -1.0483 H 0 0 0 0 0 0 -4.9058 0.2814 -0.4136 H 0 0 0 0 0 0 -5.1034 -1.8188 0.9083 H 0 0 0 0 0 0 -3.0535 -3.0518 1.5945 H 0 0 0 0 0 0 -0.8149 -2.1960 0.9620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02717896 > 20_R_19_23_22_21 > -85.8574 > 6.6673e-05 > 1 > 20_R_19_23_22_21 > 20_R_19_23_22_21 > ZINC02717896-1393 $$$$ ZINC02717954 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 5.5594 -5.3112 -0.1100 C 0 0 0 0 0 0 5.4147 -3.8037 -0.0883 C 0 0 0 0 0 0 6.3745 -2.9916 -0.7251 C 0 0 0 0 0 0 6.2423 -1.5896 -0.7009 C 0 0 0 0 0 0 5.1485 -0.9826 -0.0437 C 0 0 0 0 0 0 4.1957 -1.8027 0.6015 C 0 0 0 0 0 0 4.3268 -3.2052 0.5785 C 0 0 0 0 0 0 5.0244 0.4320 -0.0280 N 0 0 0 0 0 0 3.8861 1.2249 -0.0026 C 0 0 0 0 0 0 4.3083 2.5100 -0.0093 C 0 0 0 0 0 0 5.7207 2.4892 -0.0456 C 0 0 0 0 0 0 6.1413 1.2243 -0.0634 N 0 0 0 0 0 0 3.3407 3.6325 0.0044 C 0 0 0 0 0 0 3.6749 4.8135 0.0057 O 0 0 0 0 0 0 2.0659 3.2070 0.0141 N 0 0 0 0 0 0 1.3499 3.9152 0.0178 H 0 0 0 0 0 0 1.6971 1.8470 0.0116 C 0 0 0 0 0 0 2.5484 0.8534 0.0053 N 0 0 0 0 0 0 -0.1126 1.7323 0.0247 S 0 0 0 0 0 0 -0.3435 -0.0682 -0.0286 C 0 0 0 0 0 0 -1.8244 -0.3952 0.0044 C 0 0 0 0 0 0 -2.5160 -0.4132 1.2350 C 0 0 0 0 0 0 -3.8921 -0.7130 1.2698 C 0 0 0 0 0 0 -4.5818 -0.9948 0.0745 C 0 0 0 0 0 0 -3.8947 -0.9751 -1.1550 C 0 0 0 0 0 0 -2.5196 -0.6754 -1.1917 C 0 0 0 0 0 0 -1.8705 -0.6568 -2.3798 F 0 0 0 0 0 0 6.1514 -5.6441 0.7428 H 0 0 0 0 0 0 4.5847 -5.7978 -0.0636 H 0 0 0 0 0 0 6.0561 -5.6411 -1.0230 H 0 0 0 0 0 0 7.2177 -3.4367 -1.2331 H 0 0 0 0 0 0 6.9837 -0.9752 -1.1913 H 0 0 0 0 0 0 3.3646 -1.3618 1.1294 H 0 0 0 0 0 0 3.5913 -3.8177 1.0795 H 0 0 0 0 0 0 6.4263 3.3072 -0.0661 H 0 0 0 0 0 0 0.1212 -0.4720 -0.9292 H 0 0 0 0 0 0 0.1558 -0.5293 0.8241 H 0 0 0 0 0 0 -1.9937 -0.1939 2.1552 H 0 0 0 0 0 0 -4.4194 -0.7256 2.2134 H 0 0 0 0 0 0 -5.6374 -1.2243 0.0993 H 0 0 0 0 0 0 -4.4193 -1.1885 -2.0746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC02717954 > -10.0259 > 8.01773e-05 > 1 > ZINC02717954-1394 $$$$ ZINC02717954 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 5.2207 -5.2917 -0.0846 C 0 0 0 0 0 0 5.1464 -3.7790 -0.0680 C 0 0 0 0 0 0 6.0821 -3.0156 -0.7939 C 0 0 0 0 0 0 6.0131 -1.6090 -0.7765 C 0 0 0 0 0 0 5.0068 -0.9460 -0.0355 C 0 0 0 0 0 0 4.0783 -1.7205 0.6977 C 0 0 0 0 0 0 4.1463 -3.1271 0.6804 C 0 0 0 0 0 0 4.9469 0.4753 -0.0245 N 0 0 0 0 0 0 3.8249 1.3004 0.0724 C 0 0 0 0 0 0 4.3447 2.6141 0.0255 C 0 0 0 0 0 0 5.7605 2.4584 -0.1027 C 0 0 0 0 0 0 6.1035 1.1943 -0.1384 N 0 0 0 0 0 0 3.3885 3.6388 0.1105 C 0 0 0 0 0 0 3.7436 4.9534 0.0825 O 0 0 0 0 0 0 2.0935 3.3165 0.2206 N 0 0 0 0 0 0 4.6708 5.0899 -0.0062 H 0 0 0 0 0 0 1.7442 2.0374 0.2414 C 0 0 0 0 0 0 2.5152 0.9597 0.1822 N 0 0 0 0 0 0 -0.0071 1.7539 0.4025 S 0 0 0 0 0 0 -0.1524 -0.0099 -0.0206 C 0 0 0 0 0 0 -1.6115 -0.4349 -0.0198 C 0 0 0 0 0 0 -2.3619 -0.3708 1.1747 C 0 0 0 0 0 0 -3.7139 -0.7662 1.1875 C 0 0 0 0 0 0 -4.3221 -1.2305 0.0053 C 0 0 0 0 0 0 -3.5765 -1.2987 -1.1878 C 0 0 0 0 0 0 -2.2251 -0.9033 -1.2027 C 0 0 0 0 0 0 -1.5227 -0.9821 -2.3580 F 0 0 0 0 0 0 5.8529 -5.6464 0.7297 H 0 0 0 0 0 0 4.2299 -5.7318 0.0324 H 0 0 0 0 0 0 5.6380 -5.6514 -1.0256 H 0 0 0 0 0 0 6.8574 -3.5031 -1.3672 H 0 0 0 0 0 0 6.7373 -1.0391 -1.3402 H 0 0 0 0 0 0 3.3072 -1.2450 1.2851 H 0 0 0 0 0 0 3.4273 -3.7016 1.2465 H 0 0 0 0 0 0 6.5264 3.2172 -0.1735 H 0 0 0 0 0 0 0.3059 -0.1829 -0.9947 H 0 0 0 0 0 0 0.3971 -0.6088 0.7058 H 0 0 0 0 0 0 -1.9002 -0.0091 2.0823 H 0 0 0 0 0 0 -4.2843 -0.7097 2.1037 H 0 0 0 0 0 0 -5.3593 -1.5325 0.0122 H 0 0 0 0 0 0 -4.0377 -1.6540 -2.0972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC02717954 > -91.3595 > 0.000111624 > 1 > ZINC02717954-1395 $$$$ ZINC02717954 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 4.9327 -5.2288 -0.3794 C 0 0 0 0 0 0 4.9437 -3.7188 -0.2587 C 0 0 0 0 0 0 5.9342 -2.9644 -0.9201 C 0 0 0 0 0 0 5.9492 -1.5609 -0.8039 C 0 0 0 0 0 0 4.9702 -0.9008 -0.0309 C 0 0 0 0 0 0 3.9885 -1.6603 0.6436 C 0 0 0 0 0 0 3.9743 -3.0640 0.5281 C 0 0 0 0 0 0 4.9762 0.5104 0.0667 N 0 0 0 0 0 0 3.9151 1.3944 0.0693 C 0 0 0 0 0 0 4.4132 2.6291 0.1823 C 0 0 0 0 0 0 5.8214 2.5044 0.2336 C 0 0 0 0 0 0 6.1501 1.2096 0.1531 N 0 0 0 0 0 0 3.4840 3.8017 0.1966 C 0 0 0 0 0 0 3.9470 4.9350 0.3073 O 0 0 0 0 0 0 2.1103 3.5021 0.0752 N 0 0 0 0 0 0 2.2852 0.2205 -0.2664 H 0 0 0 0 0 0 1.6996 2.2623 -0.0378 C 0 0 0 0 0 0 2.5622 1.1633 -0.0511 N 0 0 0 0 0 0 -0.0591 1.7952 -0.2041 S 0 0 0 0 0 0 -0.0944 0.0023 0.1022 C 0 0 0 0 0 0 -1.5256 -0.5044 0.0897 C 0 0 0 0 0 0 -2.4429 -0.0539 1.0642 C 0 0 0 0 0 0 -3.7715 -0.5221 1.0589 C 0 0 0 0 0 0 -4.1887 -1.4451 0.0806 C 0 0 0 0 0 0 -3.2759 -1.8995 -0.8911 C 0 0 0 0 0 0 -1.9478 -1.4323 -0.8876 C 0 0 0 0 0 0 -1.0788 -1.8849 -1.8226 F 0 0 0 0 0 0 5.5450 -5.6731 0.4057 H 0 0 0 0 0 0 3.9194 -5.6211 -0.2888 H 0 0 0 0 0 0 5.3297 -5.5453 -1.3445 H 0 0 0 0 0 0 6.6893 -3.4564 -1.5165 H 0 0 0 0 0 0 6.7115 -0.9866 -1.3114 H 0 0 0 0 0 0 3.2572 -1.1749 1.2722 H 0 0 0 0 0 0 3.2241 -3.6376 1.0536 H 0 0 0 0 0 0 6.5847 3.2650 0.3116 H 0 0 0 0 0 0 0.4980 -0.5107 -0.6550 H 0 0 0 0 0 0 0.3492 -0.2112 1.0751 H 0 0 0 0 0 0 -2.1311 0.6593 1.8142 H 0 0 0 0 0 0 -4.4715 -0.1701 1.8037 H 0 0 0 0 0 0 -5.2079 -1.8037 0.0740 H 0 0 0 0 0 0 -3.5910 -2.6078 -1.6430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC02717954 > 0.288304 > 6.40527e-05 > 1 > ZINC02717954-1396 $$$$ ZINC02717954 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 5.2207 -5.2917 -0.0846 C 0 0 0 0 0 0 5.1464 -3.7790 -0.0680 C 0 0 0 0 0 0 6.0821 -3.0156 -0.7939 C 0 0 0 0 0 0 6.0131 -1.6090 -0.7765 C 0 0 0 0 0 0 5.0068 -0.9460 -0.0355 C 0 0 0 0 0 0 4.0783 -1.7205 0.6977 C 0 0 0 0 0 0 4.1463 -3.1271 0.6804 C 0 0 0 0 0 0 4.9469 0.4753 -0.0245 N 0 0 0 0 0 0 3.8249 1.3004 0.0724 C 0 0 0 0 0 0 4.3447 2.6141 0.0255 C 0 0 0 0 0 0 5.7605 2.4584 -0.1027 C 0 0 0 0 0 0 6.1035 1.1943 -0.1384 N 0 0 0 0 0 0 3.3885 3.6388 0.1105 C 0 0 0 0 0 0 3.7436 4.9534 0.0825 O 0 0 0 0 0 0 2.0935 3.3165 0.2206 N 0 0 0 0 0 0 4.6708 5.0899 -0.0062 H 0 0 0 0 0 0 1.7442 2.0374 0.2414 C 0 0 0 0 0 0 2.5152 0.9597 0.1822 N 0 0 0 0 0 0 -0.0071 1.7539 0.4025 S 0 0 0 0 0 0 -0.1524 -0.0099 -0.0206 C 0 0 0 0 0 0 -1.6115 -0.4349 -0.0198 C 0 0 0 0 0 0 -2.3619 -0.3708 1.1747 C 0 0 0 0 0 0 -3.7139 -0.7662 1.1875 C 0 0 0 0 0 0 -4.3221 -1.2305 0.0053 C 0 0 0 0 0 0 -3.5765 -1.2987 -1.1878 C 0 0 0 0 0 0 -2.2251 -0.9033 -1.2027 C 0 0 0 0 0 0 -1.5227 -0.9821 -2.3580 F 0 0 0 0 0 0 5.8529 -5.6464 0.7297 H 0 0 0 0 0 0 4.2299 -5.7318 0.0324 H 0 0 0 0 0 0 5.6380 -5.6514 -1.0256 H 0 0 0 0 0 0 6.8574 -3.5031 -1.3672 H 0 0 0 0 0 0 6.7373 -1.0391 -1.3402 H 0 0 0 0 0 0 3.3072 -1.2450 1.2851 H 0 0 0 0 0 0 3.4273 -3.7016 1.2465 H 0 0 0 0 0 0 6.5264 3.2172 -0.1735 H 0 0 0 0 0 0 0.3059 -0.1829 -0.9947 H 0 0 0 0 0 0 0.3971 -0.6088 0.7058 H 0 0 0 0 0 0 -1.9002 -0.0091 2.0823 H 0 0 0 0 0 0 -4.2843 -0.7097 2.1037 H 0 0 0 0 0 0 -5.3593 -1.5325 0.0122 H 0 0 0 0 0 0 -4.0377 -1.6540 -2.0972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC02717954 > -91.3595 > 0.000111624 > 1 > ZINC02717954-1397 $$$$ ZINC02717957 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 6.9500 1.7856 5.4208 C 0 0 0 0 0 0 5.4862 1.9637 5.7665 C 0 0 0 0 0 0 5.0613 3.1025 6.4800 C 0 0 0 0 0 0 3.7007 3.2654 6.8062 C 0 0 0 0 0 0 2.7487 2.2950 6.4205 C 0 0 0 0 0 0 3.1835 1.1509 5.7144 C 0 0 0 0 0 0 4.5440 0.9864 5.3878 C 0 0 0 0 0 0 1.3791 2.4713 6.7523 N 0 0 0 0 0 0 0.2402 2.0624 6.0738 C 0 0 0 0 0 0 -0.8183 2.4884 6.8003 C 0 0 0 0 0 0 -0.3081 3.1681 7.9292 C 0 0 0 0 0 0 1.0242 3.1572 7.8837 N 0 0 0 0 0 0 -2.2070 2.2268 6.3534 C 0 0 0 0 0 0 -3.1985 2.5877 6.9804 O 0 0 0 0 0 0 -2.2506 1.5563 5.1894 N 0 0 0 0 0 0 -3.1631 1.3432 4.8204 H 0 0 0 0 0 0 -1.1031 1.1510 4.4790 C 0 0 0 0 0 0 0.1242 1.3747 4.8735 N 0 0 0 0 0 0 -1.6231 0.2934 2.9691 S 0 0 0 0 0 0 -0.0135 -0.1191 2.2369 C 0 0 0 0 0 0 -0.2224 -0.8389 0.9139 C 0 0 0 0 0 0 -0.2944 -2.2488 0.9140 C 0 0 0 0 0 0 -0.4896 -2.9552 -0.2873 C 0 0 0 0 0 0 -0.6164 -2.2544 -1.4999 C 0 0 0 0 0 0 -0.5510 -0.8487 -1.5094 C 0 0 0 0 0 0 -0.3571 -0.1323 -0.3088 C 0 0 0 0 0 0 -0.2988 1.3848 -0.3601 C 0 0 0 0 0 0 7.4644 1.2595 6.2252 H 0 0 0 0 0 0 7.0670 1.2094 4.5025 H 0 0 0 0 0 0 7.4357 2.7510 5.2757 H 0 0 0 0 0 0 5.7740 3.8553 6.7841 H 0 0 0 0 0 0 3.3847 4.1411 7.3546 H 0 0 0 0 0 0 2.4792 0.3849 5.4296 H 0 0 0 0 0 0 4.8603 0.1039 4.8509 H 0 0 0 0 0 0 -0.8300 3.6548 8.7405 H 0 0 0 0 0 0 0.5420 -0.7575 2.9249 H 0 0 0 0 0 0 0.5815 0.7842 2.1030 H 0 0 0 0 0 0 -0.2023 -2.7979 1.8400 H 0 0 0 0 0 0 -0.5432 -4.0342 -0.2786 H 0 0 0 0 0 0 -0.7664 -2.7945 -2.4235 H 0 0 0 0 0 0 -0.6528 -0.3237 -2.4484 H 0 0 0 0 0 0 0.7029 1.7372 -0.1133 H 0 0 0 0 0 0 -0.5474 1.7581 -1.3540 H 0 0 0 0 0 0 -1.0076 1.8239 0.3421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02717957 > -9.07951 > 0.000168183 > 1 > ZINC02717957-1398 $$$$ ZINC02717957 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 6.8122 1.5401 5.1871 C 0 0 0 0 0 0 5.3682 1.7725 5.5809 C 0 0 0 0 0 0 5.0025 2.9426 6.2753 C 0 0 0 0 0 0 3.6599 3.1566 6.6429 C 0 0 0 0 0 0 2.6638 2.2054 6.3195 C 0 0 0 0 0 0 3.0423 1.0296 5.6312 C 0 0 0 0 0 0 4.3845 0.8152 5.2627 C 0 0 0 0 0 0 1.3106 2.4316 6.6958 N 0 0 0 0 0 0 0.1447 2.0382 6.0366 C 0 0 0 0 0 0 -0.9047 2.5333 6.8437 C 0 0 0 0 0 0 -0.2631 3.1971 7.9360 C 0 0 0 0 0 0 1.0419 3.1376 7.8347 N 0 0 0 0 0 0 -2.1995 2.2559 6.3770 C 0 0 0 0 0 0 -3.3077 2.6690 7.0526 O 0 0 0 0 0 0 -2.3499 1.5701 5.2369 N 0 0 0 0 0 0 -3.1117 3.1315 7.8488 H 0 0 0 0 0 0 -1.2733 1.1688 4.5744 C 0 0 0 0 0 0 0.0062 1.3439 4.8782 N 0 0 0 0 0 0 -1.6235 0.2661 3.0787 S 0 0 0 0 0 0 0.0332 0.0137 2.3753 C 0 0 0 0 0 0 -0.0729 -0.7266 1.0499 C 0 0 0 0 0 0 0.0165 -2.1352 1.0521 C 0 0 0 0 0 0 -0.0736 -2.8600 -0.1508 C 0 0 0 0 0 0 -0.2571 -2.1788 -1.3675 C 0 0 0 0 0 0 -0.3550 -0.7750 -1.3790 C 0 0 0 0 0 0 -0.2676 -0.0410 -0.1764 C 0 0 0 0 0 0 -0.3918 1.4718 -0.2265 C 0 0 0 0 0 0 7.3363 1.0039 5.9785 H 0 0 0 0 0 0 6.8765 0.9510 4.2717 H 0 0 0 0 0 0 7.3263 2.4859 5.0138 H 0 0 0 0 0 0 5.7482 3.6816 6.5307 H 0 0 0 0 0 0 3.3965 4.0599 7.1736 H 0 0 0 0 0 0 2.3092 0.2768 5.3828 H 0 0 0 0 0 0 4.6539 -0.0894 4.7367 H 0 0 0 0 0 0 -0.7063 3.7125 8.7760 H 0 0 0 0 0 0 0.6362 -0.5651 3.0754 H 0 0 0 0 0 0 0.5359 0.9721 2.2484 H 0 0 0 0 0 0 0.1502 -2.6671 1.9829 H 0 0 0 0 0 0 -0.0056 -3.9380 -0.1391 H 0 0 0 0 0 0 -0.3287 -2.7330 -2.2920 H 0 0 0 0 0 0 -0.5029 -0.2648 -2.3197 H 0 0 0 0 0 0 0.5552 1.9418 0.0390 H 0 0 0 0 0 0 -0.6685 1.8151 -1.2235 H 0 0 0 0 0 0 -1.1601 1.8177 0.4655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02717957 > -91.8988 > 0.000132438 > 1 > ZINC02717957-1399 $$$$ ZINC02717957 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 6.6436 1.4631 4.9081 C 0 0 0 0 0 0 5.2300 1.7126 5.3920 C 0 0 0 0 0 0 4.8943 2.9462 5.9866 C 0 0 0 0 0 0 3.5825 3.1767 6.4444 C 0 0 0 0 0 0 2.5953 2.1782 6.3051 C 0 0 0 0 0 0 2.9380 0.9373 5.7234 C 0 0 0 0 0 0 4.2503 0.7065 5.2668 C 0 0 0 0 0 0 1.2737 2.4208 6.7466 N 0 0 0 0 0 0 0.0749 2.0742 6.1556 C 0 0 0 0 0 0 -0.9104 2.5136 6.9435 C 0 0 0 0 0 0 -0.3024 3.1673 8.0410 C 0 0 0 0 0 0 1.0277 3.1127 7.9018 N 0 0 0 0 0 0 -2.3335 2.2789 6.5459 C 0 0 0 0 0 0 -3.2365 2.6778 7.2782 O 0 0 0 0 0 0 -2.5287 1.6008 5.3236 N 0 0 0 0 0 0 0.6208 1.1879 4.4049 H 0 0 0 0 0 0 -1.5082 1.2115 4.5985 C 0 0 0 0 0 0 -0.1775 1.4236 4.9681 N 0 0 0 0 0 0 -1.6840 0.3369 3.0026 S 0 0 0 0 0 0 0.0171 0.0379 2.4361 C 0 0 0 0 0 0 -0.0019 -0.6936 1.1036 C 0 0 0 0 0 0 0.0540 -2.1045 1.1043 C 0 0 0 0 0 0 0.0431 -2.8214 -0.1065 C 0 0 0 0 0 0 -0.0263 -2.1309 -1.3296 C 0 0 0 0 0 0 -0.0900 -0.7252 -1.3402 C 0 0 0 0 0 0 -0.0820 0.0018 -0.1304 C 0 0 0 0 0 0 -0.1675 1.5176 -0.1847 C 0 0 0 0 0 0 7.2491 1.0486 5.7145 H 0 0 0 0 0 0 6.6539 0.7604 4.0744 H 0 0 0 0 0 0 7.1092 2.3899 4.5714 H 0 0 0 0 0 0 5.6403 3.7199 6.0994 H 0 0 0 0 0 0 3.3299 4.1229 6.9021 H 0 0 0 0 0 0 2.2058 0.1473 5.6479 H 0 0 0 0 0 0 4.5059 -0.2491 4.8314 H 0 0 0 0 0 0 -0.7499 3.6643 8.8896 H 0 0 0 0 0 0 0.5427 -0.5682 3.1746 H 0 0 0 0 0 0 0.5567 0.9800 2.3448 H 0 0 0 0 0 0 0.0997 -2.6471 2.0374 H 0 0 0 0 0 0 0.0841 -3.9010 -0.0972 H 0 0 0 0 0 0 -0.0371 -2.6793 -2.2604 H 0 0 0 0 0 0 -0.1506 -0.2086 -2.2873 H 0 0 0 0 0 0 0.7689 1.9668 0.1461 H 0 0 0 0 0 0 -0.3649 1.8672 -1.1985 H 0 0 0 0 0 0 -0.9756 1.8828 0.4496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02717957 > 1.71627 > 0.000127056 > 1 > ZINC02717957-1400 $$$$ ZINC02717957 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 6.8122 1.5401 5.1871 C 0 0 0 0 0 0 5.3682 1.7725 5.5809 C 0 0 0 0 0 0 5.0025 2.9426 6.2753 C 0 0 0 0 0 0 3.6599 3.1566 6.6429 C 0 0 0 0 0 0 2.6638 2.2054 6.3195 C 0 0 0 0 0 0 3.0423 1.0296 5.6312 C 0 0 0 0 0 0 4.3845 0.8152 5.2627 C 0 0 0 0 0 0 1.3106 2.4316 6.6958 N 0 0 0 0 0 0 0.1447 2.0382 6.0366 C 0 0 0 0 0 0 -0.9047 2.5333 6.8437 C 0 0 0 0 0 0 -0.2631 3.1971 7.9360 C 0 0 0 0 0 0 1.0419 3.1376 7.8347 N 0 0 0 0 0 0 -2.1995 2.2559 6.3770 C 0 0 0 0 0 0 -3.3077 2.6690 7.0526 O 0 0 0 0 0 0 -2.3499 1.5701 5.2369 N 0 0 0 0 0 0 -3.1117 3.1315 7.8488 H 0 0 0 0 0 0 -1.2733 1.1688 4.5744 C 0 0 0 0 0 0 0.0062 1.3439 4.8782 N 0 0 0 0 0 0 -1.6235 0.2661 3.0787 S 0 0 0 0 0 0 0.0332 0.0137 2.3753 C 0 0 0 0 0 0 -0.0729 -0.7266 1.0499 C 0 0 0 0 0 0 0.0165 -2.1352 1.0521 C 0 0 0 0 0 0 -0.0736 -2.8600 -0.1508 C 0 0 0 0 0 0 -0.2571 -2.1788 -1.3675 C 0 0 0 0 0 0 -0.3550 -0.7750 -1.3790 C 0 0 0 0 0 0 -0.2676 -0.0410 -0.1764 C 0 0 0 0 0 0 -0.3918 1.4718 -0.2265 C 0 0 0 0 0 0 7.3363 1.0039 5.9785 H 0 0 0 0 0 0 6.8765 0.9510 4.2717 H 0 0 0 0 0 0 7.3263 2.4859 5.0138 H 0 0 0 0 0 0 5.7482 3.6816 6.5307 H 0 0 0 0 0 0 3.3965 4.0599 7.1736 H 0 0 0 0 0 0 2.3092 0.2768 5.3828 H 0 0 0 0 0 0 4.6539 -0.0894 4.7367 H 0 0 0 0 0 0 -0.7063 3.7125 8.7760 H 0 0 0 0 0 0 0.6362 -0.5651 3.0754 H 0 0 0 0 0 0 0.5359 0.9721 2.2484 H 0 0 0 0 0 0 0.1502 -2.6671 1.9829 H 0 0 0 0 0 0 -0.0056 -3.9380 -0.1391 H 0 0 0 0 0 0 -0.3287 -2.7330 -2.2920 H 0 0 0 0 0 0 -0.5029 -0.2648 -2.3197 H 0 0 0 0 0 0 0.5552 1.9418 0.0390 H 0 0 0 0 0 0 -0.6685 1.8151 -1.2235 H 0 0 0 0 0 0 -1.1601 1.8177 0.4655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02717957 > -91.8988 > 0.000132438 > 1 > ZINC02717957-1401 $$$$ ZINC02717973 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.4334 -4.4491 0.1782 C 0 0 0 0 0 0 0.3527 -2.9370 0.2148 C 0 0 0 0 0 0 0.4548 -2.2520 1.4405 C 0 0 0 0 0 0 0.3813 -0.8474 1.4714 C 0 0 0 0 0 0 0.2021 -0.1122 0.2805 C 0 0 0 0 0 0 0.0896 -0.7998 -0.9547 C 0 0 0 0 0 0 0.1698 -2.2089 -0.9771 C 0 0 0 0 0 0 -0.1048 -0.0603 -2.2688 C 0 0 0 0 0 0 1.5126 0.3701 -2.9727 S 0 0 0 0 0 0 1.0112 1.2365 -4.4838 C 0 0 0 0 0 0 2.1681 1.6545 -5.1712 N 0 0 0 0 0 0 3.0755 1.4446 -4.7877 H 0 0 0 0 0 0 2.1407 2.3328 -6.3311 C 0 0 0 0 0 0 3.1403 2.7046 -6.9384 O 0 0 0 0 0 0 0.7584 2.5881 -6.8007 C 0 0 0 0 0 0 0.2638 3.2716 -7.9343 C 0 0 0 0 0 0 -1.0692 3.2510 -7.9125 N 0 0 0 0 0 0 -1.4389 2.5568 -6.7918 N 0 0 0 0 0 0 -0.3097 2.1518 -6.0949 C 0 0 0 0 0 0 -0.2108 1.4557 -4.8979 N 0 0 0 0 0 0 -2.8134 2.3689 -6.4891 C 0 0 0 0 0 0 -3.2540 1.2181 -5.7961 C 0 0 0 0 0 0 -4.6209 1.0432 -5.5015 C 0 0 0 0 0 0 -5.5585 2.0136 -5.9003 C 0 0 0 0 0 0 -5.1310 3.1583 -6.5974 C 0 0 0 0 0 0 -3.7646 3.3343 -6.8928 C 0 0 0 0 0 0 -6.8703 1.8439 -5.6151 F 0 0 0 0 0 0 0.1348 1.4035 0.3558 C 0 0 0 0 0 0 -0.5652 -4.8806 0.2493 H 0 0 0 0 0 0 0.8918 -4.7919 -0.7498 H 0 0 0 0 0 0 1.0314 -4.8282 1.0074 H 0 0 0 0 0 0 0.5918 -2.7992 2.3622 H 0 0 0 0 0 0 0.4650 -0.3377 2.4204 H 0 0 0 0 0 0 0.0921 -2.7366 -1.9169 H 0 0 0 0 0 0 -0.6480 -0.6909 -2.9735 H 0 0 0 0 0 0 -0.7055 0.8382 -2.1290 H 0 0 0 0 0 0 0.7969 3.7664 -8.7334 H 0 0 0 0 0 0 -2.5509 0.4564 -5.4969 H 0 0 0 0 0 0 -4.9559 0.1630 -4.9735 H 0 0 0 0 0 0 -5.8531 3.8992 -6.9063 H 0 0 0 0 0 0 -3.4446 4.2154 -7.4304 H 0 0 0 0 0 0 0.8502 1.8578 -0.3298 H 0 0 0 0 0 0 -0.8657 1.7544 0.1022 H 0 0 0 0 0 0 0.3687 1.7613 1.3589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02717973 > -13.6321 > 7.334e-05 > 1 > ZINC02717973-1402 $$$$ ZINC02717973 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.0371 -4.3395 0.0306 C 0 0 0 0 0 0 0.0414 -2.8254 0.0708 C 0 0 0 0 0 0 0.0781 -2.1499 1.3055 C 0 0 0 0 0 0 0.0903 -0.7435 1.3393 C 0 0 0 0 0 0 0.0613 0.0033 0.1425 C 0 0 0 0 0 0 0.0110 -0.6740 -1.1025 C 0 0 0 0 0 0 0.0071 -2.0855 -1.1274 C 0 0 0 0 0 0 -0.0320 0.0780 -2.4226 C 0 0 0 0 0 0 1.6579 0.4452 -2.9819 S 0 0 0 0 0 0 1.4545 1.3272 -4.5705 C 0 0 0 0 0 0 2.4632 1.7544 -5.2905 N 0 0 0 0 0 0 -0.6678 1.2347 -4.3730 H 0 0 0 0 0 0 2.2490 2.4355 -6.5074 C 0 0 0 0 0 0 3.1401 2.8699 -7.2341 O 0 0 0 0 0 0 0.8201 2.6259 -6.9071 C 0 0 0 0 0 0 0.1959 3.2717 -8.0000 C 0 0 0 0 0 0 -1.1320 3.1747 -7.8654 N 0 0 0 0 0 0 -1.3608 2.4677 -6.7163 N 0 0 0 0 0 0 -0.1531 2.1518 -6.1238 C 0 0 0 0 0 0 0.1178 1.5003 -4.9399 N 0 0 0 0 0 0 -2.6793 2.1831 -6.2894 C 0 0 0 0 0 0 -2.9907 0.9326 -5.7092 C 0 0 0 0 0 0 -4.3049 0.6602 -5.2792 C 0 0 0 0 0 0 -5.3131 1.6308 -5.4312 C 0 0 0 0 0 0 -5.0108 2.8732 -6.0190 C 0 0 0 0 0 0 -3.6980 3.1481 -6.4509 C 0 0 0 0 0 0 -6.5726 1.3666 -5.0150 F 0 0 0 0 0 0 0.0915 1.5200 0.2231 C 0 0 0 0 0 0 -0.9868 -4.7124 0.0006 H 0 0 0 0 0 0 0.5639 -4.7060 -0.8509 H 0 0 0 0 0 0 0.5287 -4.7547 0.9109 H 0 0 0 0 0 0 0.1032 -2.7058 2.2317 H 0 0 0 0 0 0 0.1270 -0.2415 2.2954 H 0 0 0 0 0 0 -0.0168 -2.6070 -2.0735 H 0 0 0 0 0 0 -0.5353 -0.5346 -3.1710 H 0 0 0 0 0 0 -0.6041 0.9991 -2.3168 H 0 0 0 0 0 0 0.6306 3.7901 -8.8425 H 0 0 0 0 0 0 -2.2350 0.1672 -5.6155 H 0 0 0 0 0 0 -4.5501 -0.2964 -4.8414 H 0 0 0 0 0 0 -5.7889 3.6123 -6.1407 H 0 0 0 0 0 0 -3.4705 4.1016 -6.9066 H 0 0 0 0 0 0 0.8859 1.9253 -0.4042 H 0 0 0 0 0 0 -0.8608 1.9403 -0.1002 H 0 0 0 0 0 0 0.2762 1.8586 1.2430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 2 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02717973 > -1.5692 > 0.000155175 > 1 > ZINC02717973-1403 $$$$ ZINC02717973 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.0073 -4.3550 0.0623 C 0 0 0 0 0 0 0.0786 -2.8427 0.1003 C 0 0 0 0 0 0 0.2439 -2.1712 1.3268 C 0 0 0 0 0 0 0.3168 -0.7663 1.3568 C 0 0 0 0 0 0 0.2208 -0.0177 0.1646 C 0 0 0 0 0 0 0.0414 -0.6902 -1.0707 C 0 0 0 0 0 0 -0.0226 -2.0999 -1.0925 C 0 0 0 0 0 0 -0.0762 0.0654 -2.3861 C 0 0 0 0 0 0 1.5760 0.3572 -3.0842 S 0 0 0 0 0 0 1.2118 1.2797 -4.5641 C 0 0 0 0 0 0 2.2814 1.7347 -5.2028 N 0 0 0 0 0 0 3.0243 3.3777 -7.7708 H 0 0 0 0 0 0 2.1222 2.4383 -6.3308 C 0 0 0 0 0 0 3.2237 2.9064 -6.9808 O 0 0 0 0 0 0 0.8243 2.6765 -6.8109 C 0 0 0 0 0 0 0.1728 3.3384 -7.8986 C 0 0 0 0 0 0 -1.1305 3.2270 -7.8172 N 0 0 0 0 0 0 -1.3872 2.4885 -6.6970 N 0 0 0 0 0 0 -0.2161 2.1259 -6.0292 C 0 0 0 0 0 0 -0.0697 1.4135 -4.8832 N 0 0 0 0 0 0 -2.7361 2.2033 -6.3468 C 0 0 0 0 0 0 -3.0797 0.9994 -5.6876 C 0 0 0 0 0 0 -4.4199 0.7273 -5.3481 C 0 0 0 0 0 0 -5.4306 1.6519 -5.6676 C 0 0 0 0 0 0 -5.1024 2.8490 -6.3288 C 0 0 0 0 0 0 -3.7628 3.1232 -6.6686 C 0 0 0 0 0 0 -6.7169 1.3889 -5.3413 F 0 0 0 0 0 0 0.3180 1.4963 0.2358 C 0 0 0 0 0 0 -1.0310 -4.6836 0.1079 H 0 0 0 0 0 0 0.4515 -4.7406 -0.8558 H 0 0 0 0 0 0 0.5445 -4.7926 0.9042 H 0 0 0 0 0 0 0.3212 -2.7289 2.2488 H 0 0 0 0 0 0 0.4516 -0.2666 2.3050 H 0 0 0 0 0 0 -0.1459 -2.6148 -2.0343 H 0 0 0 0 0 0 -0.6681 -0.5152 -3.0942 H 0 0 0 0 0 0 -0.5961 1.0128 -2.2471 H 0 0 0 0 0 0 0.6077 3.8875 -8.7215 H 0 0 0 0 0 0 -2.3230 0.2700 -5.4400 H 0 0 0 0 0 0 -4.6769 -0.1922 -4.8434 H 0 0 0 0 0 0 -5.8813 3.5553 -6.5748 H 0 0 0 0 0 0 -3.5268 4.0474 -7.1760 H 0 0 0 0 0 0 1.0805 1.8652 -0.4506 H 0 0 0 0 0 0 -0.6371 1.9529 -0.0234 H 0 0 0 0 0 0 0.5884 1.8301 1.2378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 2 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02717973 > -96.4411 > 0.000116461 > 1 > ZINC02717973-1404 $$$$ ZINC02718028 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.4591 7.1679 0.0743 C 0 0 0 0 0 0 -5.3553 5.6536 0.0549 C 0 0 0 0 0 0 -4.2751 5.0248 0.7078 C 0 0 0 0 0 0 -4.1586 3.6220 0.7048 C 0 0 0 0 0 0 -5.1196 2.8266 0.0444 C 0 0 0 0 0 0 -6.2052 3.4587 -0.6012 C 0 0 0 0 0 0 -6.3287 4.8647 -0.6026 C 0 0 0 0 0 0 -7.5094 5.5058 -1.3095 C 0 0 0 0 0 0 -5.0105 1.4107 0.0322 N 0 0 0 0 0 0 -3.8798 0.6069 0.0346 C 0 0 0 0 0 0 -4.3139 -0.6739 0.0059 C 0 0 0 0 0 0 -5.7263 -0.6393 -0.0202 C 0 0 0 0 0 0 -6.1351 0.6296 -0.0116 N 0 0 0 0 0 0 -3.3566 -1.8052 -0.0088 C 0 0 0 0 0 0 -3.7017 -2.9830 -0.0289 O 0 0 0 0 0 0 -2.0778 -1.3916 -0.0001 N 0 0 0 0 0 0 -1.3681 -2.1060 -0.0118 H 0 0 0 0 0 0 -1.6967 -0.0351 0.0202 C 0 0 0 0 0 0 -2.5388 0.9660 0.0391 N 0 0 0 0 0 0 0.1136 0.0637 0.0160 S 0 0 0 0 0 0 0.3594 1.8619 0.0288 C 0 0 0 0 0 0 1.8437 2.1708 0.0308 C 0 0 0 0 0 0 2.5427 2.2830 1.2514 C 0 0 0 0 0 0 3.9227 2.5648 1.2527 C 0 0 0 0 0 0 4.6088 2.7332 0.0344 C 0 0 0 0 0 0 3.9151 2.6178 -1.1857 C 0 0 0 0 0 0 2.5350 2.3360 -1.1881 C 0 0 0 0 0 0 -5.4494 7.5642 -0.9412 H 0 0 0 0 0 0 -6.3834 7.4802 0.5606 H 0 0 0 0 0 0 -4.6274 7.6180 0.6167 H 0 0 0 0 0 0 -3.5299 5.6150 1.2208 H 0 0 0 0 0 0 -3.3324 3.1620 1.2240 H 0 0 0 0 0 0 -6.9464 2.8515 -1.1008 H 0 0 0 0 0 0 -7.1658 6.1659 -2.1060 H 0 0 0 0 0 0 -8.1614 4.7545 -1.7560 H 0 0 0 0 0 0 -8.1049 6.0881 -0.6063 H 0 0 0 0 0 0 -6.4397 -1.4501 -0.0514 H 0 0 0 0 0 0 -0.1175 2.3061 -0.8460 H 0 0 0 0 0 0 -0.1157 2.2937 0.9106 H 0 0 0 0 0 0 2.0248 2.1509 2.1906 H 0 0 0 0 0 0 4.4561 2.6504 2.1885 H 0 0 0 0 0 0 5.6677 2.9486 0.0357 H 0 0 0 0 0 0 4.4425 2.7442 -2.1203 H 0 0 0 0 0 0 2.0113 2.2450 -2.1290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02718028 > -9.67972 > 6.07931e-05 > 1 > ZINC02718028-1405 $$$$ ZINC02718028 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.1550 7.1177 0.1671 C 0 0 0 0 0 0 -5.1164 5.6006 0.1293 C 0 0 0 0 0 0 -4.0839 4.9177 0.8039 C 0 0 0 0 0 0 -4.0259 3.5118 0.7836 C 0 0 0 0 0 0 -4.9981 2.7640 0.0832 C 0 0 0 0 0 0 -6.0359 3.4531 -0.5860 C 0 0 0 0 0 0 -6.1006 4.8628 -0.5694 C 0 0 0 0 0 0 -7.2293 5.5647 -1.3035 C 0 0 0 0 0 0 -4.9491 1.3426 0.0554 N 0 0 0 0 0 0 -3.8294 0.5091 0.0639 C 0 0 0 0 0 0 -4.3602 -0.8001 0.0167 C 0 0 0 0 0 0 -5.7800 -0.6332 -0.0214 C 0 0 0 0 0 0 -6.1156 0.6333 -0.0057 N 0 0 0 0 0 0 -3.4077 -1.8316 0.0177 C 0 0 0 0 0 0 -3.7731 -3.1431 -0.0222 O 0 0 0 0 0 0 -2.1063 -1.5191 0.0567 N 0 0 0 0 0 0 -4.7053 -3.2726 -0.0397 H 0 0 0 0 0 0 -1.7466 -0.2430 0.0917 C 0 0 0 0 0 0 -2.5130 0.8398 0.1014 N 0 0 0 0 0 0 0.0144 0.0244 0.1450 S 0 0 0 0 0 0 0.1405 1.8315 0.0122 C 0 0 0 0 0 0 1.6004 2.2435 0.0033 C 0 0 0 0 0 0 2.2742 2.4903 1.2179 C 0 0 0 0 0 0 3.6304 2.8710 1.2100 C 0 0 0 0 0 0 4.3181 3.0034 -0.0119 C 0 0 0 0 0 0 3.6501 2.7515 -1.2260 C 0 0 0 0 0 0 2.2939 2.3707 -1.2186 C 0 0 0 0 0 0 -5.0940 7.5267 -0.8416 H 0 0 0 0 0 0 -6.0800 7.4648 0.6278 H 0 0 0 0 0 0 -4.3227 7.5238 0.7425 H 0 0 0 0 0 0 -3.3278 5.4682 1.3448 H 0 0 0 0 0 0 -3.2282 3.0163 1.3165 H 0 0 0 0 0 0 -6.7877 2.8913 -1.1213 H 0 0 0 0 0 0 -6.8315 6.2198 -2.0787 H 0 0 0 0 0 0 -7.8996 4.8501 -1.7818 H 0 0 0 0 0 0 -7.8205 6.1642 -0.6111 H 0 0 0 0 0 0 -6.5542 -1.3858 -0.0641 H 0 0 0 0 0 0 -0.3514 2.1680 -0.9012 H 0 0 0 0 0 0 -0.3750 2.3001 0.8511 H 0 0 0 0 0 0 1.7535 2.3819 2.1584 H 0 0 0 0 0 0 4.1441 3.0572 2.1420 H 0 0 0 0 0 0 5.3590 3.2925 -0.0177 H 0 0 0 0 0 0 4.1789 2.8463 -2.1633 H 0 0 0 0 0 0 1.7887 2.1711 -2.1526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 14 16 2 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 18 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02718028 > -92.3788 > 8.4803e-05 > 1 > ZINC02718028-1406 $$$$ ZINC02718028 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.8998 7.0456 0.0918 C 0 0 0 0 0 0 -4.9429 5.5280 0.0871 C 0 0 0 0 0 0 -4.0247 4.8072 0.8791 C 0 0 0 0 0 0 -4.0474 3.4000 0.8933 C 0 0 0 0 0 0 -4.9881 2.6986 0.1095 C 0 0 0 0 0 0 -5.9166 3.4184 -0.6708 C 0 0 0 0 0 0 -5.8977 4.8293 -0.6901 C 0 0 0 0 0 0 -6.9092 5.5738 -1.5433 C 0 0 0 0 0 0 -5.0009 1.2845 0.1034 N 0 0 0 0 0 0 -3.9410 0.4002 0.0802 C 0 0 0 0 0 0 -4.4425 -0.8380 0.0875 C 0 0 0 0 0 0 -5.8517 -0.7136 0.0949 C 0 0 0 0 0 0 -6.1775 0.5846 0.0934 N 0 0 0 0 0 0 -3.5133 -2.0104 0.0617 C 0 0 0 0 0 0 -3.9792 -3.1478 0.0766 O 0 0 0 0 0 0 -2.1361 -1.7052 0.0183 N 0 0 0 0 0 0 -2.2999 1.5972 -0.0518 H 0 0 0 0 0 0 -1.7217 -0.4614 0.0013 C 0 0 0 0 0 0 -2.5851 0.6368 0.0295 N 0 0 0 0 0 0 0.0442 0.0092 -0.0625 S 0 0 0 0 0 0 0.0530 1.8250 -0.0061 C 0 0 0 0 0 0 1.4822 2.3297 -0.0194 C 0 0 0 0 0 0 2.1888 2.4884 1.1917 C 0 0 0 0 0 0 3.5172 2.9567 1.1794 C 0 0 0 0 0 0 4.1444 3.2653 -0.0431 C 0 0 0 0 0 0 3.4443 3.1022 -1.2540 C 0 0 0 0 0 0 2.1159 2.6339 -1.2429 C 0 0 0 0 0 0 -4.7252 7.4266 -0.9146 H 0 0 0 0 0 0 -5.8427 7.4523 0.4580 H 0 0 0 0 0 0 -4.1028 7.4212 0.7338 H 0 0 0 0 0 0 -3.3041 5.3323 1.4897 H 0 0 0 0 0 0 -3.3561 2.8659 1.5278 H 0 0 0 0 0 0 -6.6432 2.8750 -1.2585 H 0 0 0 0 0 0 -6.4037 6.1866 -2.2898 H 0 0 0 0 0 0 -7.5707 4.8848 -2.0691 H 0 0 0 0 0 0 -7.5289 6.2215 -0.9229 H 0 0 0 0 0 0 -6.6174 -1.4759 0.0924 H 0 0 0 0 0 0 -0.4860 2.2264 -0.8649 H 0 0 0 0 0 0 -0.4469 2.1705 0.8993 H 0 0 0 0 0 0 1.7185 2.2454 2.1337 H 0 0 0 0 0 0 4.0572 3.0748 2.1078 H 0 0 0 0 0 0 5.1645 3.6213 -0.0524 H 0 0 0 0 0 0 3.9284 3.3323 -2.1923 H 0 0 0 0 0 0 1.5896 2.5039 -2.1777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02718028 > 0.906031 > 0.000112853 > 1 > ZINC02718028-1407 $$$$ ZINC02718028 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.1550 7.1177 0.1671 C 0 0 0 0 0 0 -5.1164 5.6006 0.1293 C 0 0 0 0 0 0 -4.0839 4.9177 0.8039 C 0 0 0 0 0 0 -4.0259 3.5118 0.7836 C 0 0 0 0 0 0 -4.9981 2.7640 0.0832 C 0 0 0 0 0 0 -6.0359 3.4531 -0.5860 C 0 0 0 0 0 0 -6.1006 4.8628 -0.5694 C 0 0 0 0 0 0 -7.2293 5.5647 -1.3035 C 0 0 0 0 0 0 -4.9491 1.3426 0.0554 N 0 0 0 0 0 0 -3.8294 0.5091 0.0639 C 0 0 0 0 0 0 -4.3602 -0.8001 0.0167 C 0 0 0 0 0 0 -5.7800 -0.6332 -0.0214 C 0 0 0 0 0 0 -6.1156 0.6333 -0.0057 N 0 0 0 0 0 0 -3.4077 -1.8316 0.0177 C 0 0 0 0 0 0 -3.7731 -3.1431 -0.0222 O 0 0 0 0 0 0 -2.1063 -1.5191 0.0567 N 0 0 0 0 0 0 -4.7053 -3.2726 -0.0397 H 0 0 0 0 0 0 -1.7466 -0.2430 0.0917 C 0 0 0 0 0 0 -2.5130 0.8398 0.1014 N 0 0 0 0 0 0 0.0144 0.0244 0.1450 S 0 0 0 0 0 0 0.1405 1.8315 0.0122 C 0 0 0 0 0 0 1.6004 2.2435 0.0033 C 0 0 0 0 0 0 2.2742 2.4903 1.2179 C 0 0 0 0 0 0 3.6304 2.8710 1.2100 C 0 0 0 0 0 0 4.3181 3.0034 -0.0119 C 0 0 0 0 0 0 3.6501 2.7515 -1.2260 C 0 0 0 0 0 0 2.2939 2.3707 -1.2186 C 0 0 0 0 0 0 -5.0940 7.5267 -0.8416 H 0 0 0 0 0 0 -6.0800 7.4648 0.6278 H 0 0 0 0 0 0 -4.3227 7.5238 0.7425 H 0 0 0 0 0 0 -3.3278 5.4682 1.3448 H 0 0 0 0 0 0 -3.2282 3.0163 1.3165 H 0 0 0 0 0 0 -6.7877 2.8913 -1.1213 H 0 0 0 0 0 0 -6.8315 6.2198 -2.0787 H 0 0 0 0 0 0 -7.8996 4.8501 -1.7818 H 0 0 0 0 0 0 -7.8205 6.1642 -0.6111 H 0 0 0 0 0 0 -6.5542 -1.3858 -0.0641 H 0 0 0 0 0 0 -0.3514 2.1680 -0.9012 H 0 0 0 0 0 0 -0.3750 2.3001 0.8511 H 0 0 0 0 0 0 1.7535 2.3819 2.1584 H 0 0 0 0 0 0 4.1441 3.0572 2.1420 H 0 0 0 0 0 0 5.3590 3.2925 -0.0177 H 0 0 0 0 0 0 4.1789 2.8463 -2.1633 H 0 0 0 0 0 0 1.7887 2.1711 -2.1526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 14 16 2 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 18 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02718028 > -92.3788 > 8.4803e-05 > 1 > ZINC02718028-1408 $$$$ ZINC02718033 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.1022 -2.8986 -0.0256 C 0 0 0 0 0 0 -3.7976 -2.1253 0.0388 C 0 0 0 0 0 0 -2.6964 -2.5594 -0.7277 C 0 0 0 0 0 0 -1.4770 -1.8575 -0.6856 C 0 0 0 0 0 0 -1.3391 -0.7122 0.1280 C 0 0 0 0 0 0 -2.4465 -0.2748 0.8878 C 0 0 0 0 0 0 -3.6724 -0.9733 0.8509 C 0 0 0 0 0 0 -4.8383 -0.4717 1.6839 C 0 0 0 0 0 0 -0.1124 0.0016 0.1813 N 0 0 0 0 0 0 1.1893 -0.4599 0.0525 C 0 0 0 0 0 0 1.9986 0.6147 0.1904 C 0 0 0 0 0 0 1.1712 1.7385 0.4128 C 0 0 0 0 0 0 -0.1048 1.3520 0.4123 N 0 0 0 0 0 0 3.4721 0.4763 0.1125 C 0 0 0 0 0 0 4.2471 1.4213 0.2260 O 0 0 0 0 0 0 3.8549 -0.7955 -0.0938 N 0 0 0 0 0 0 4.8451 -0.9684 -0.1543 H 0 0 0 0 0 0 2.9539 -1.8722 -0.2197 C 0 0 0 0 0 0 1.6527 -1.7514 -0.1546 N 0 0 0 0 0 0 3.9045 -3.3980 -0.4842 S 0 0 0 0 0 0 2.5954 -4.6625 -0.5791 C 0 0 1 0 0 0 1.8173 -4.3972 0.1378 H 0 0 0 0 0 0 1.9679 -4.7277 -1.9803 C 0 0 0 0 0 0 3.1756 -6.0046 -0.1536 C 0 0 0 0 0 0 4.2113 -6.6115 -0.8992 C 0 0 0 0 0 0 4.7432 -7.8526 -0.4989 C 0 0 0 0 0 0 4.2441 -8.4954 0.6497 C 0 0 0 0 0 0 3.2135 -7.8959 1.3983 C 0 0 0 0 0 0 2.6813 -6.6545 0.9985 C 0 0 0 0 0 0 -5.3776 -3.2657 0.9632 H 0 0 0 0 0 0 -5.9051 -2.2608 -0.3957 H 0 0 0 0 0 0 -5.0242 -3.7581 -0.6916 H 0 0 0 0 0 0 -2.7812 -3.4322 -1.3584 H 0 0 0 0 0 0 -0.6532 -2.1995 -1.2924 H 0 0 0 0 0 0 -2.3460 0.6060 1.5056 H 0 0 0 0 0 0 -5.1506 -1.2311 2.4008 H 0 0 0 0 0 0 -4.5710 0.4256 2.2425 H 0 0 0 0 0 0 -5.6862 -0.2258 1.0445 H 0 0 0 0 0 0 1.4356 2.7735 0.5744 H 0 0 0 0 0 0 1.5105 -3.7766 -2.2530 H 0 0 0 0 0 0 2.7073 -4.9695 -2.7437 H 0 0 0 0 0 0 1.1883 -5.4889 -2.0195 H 0 0 0 0 0 0 4.6053 -6.1249 -1.7797 H 0 0 0 0 0 0 5.5358 -8.3111 -1.0726 H 0 0 0 0 0 0 4.6524 -9.4474 0.9572 H 0 0 0 0 0 0 2.8311 -8.3887 2.2807 H 0 0 0 0 0 0 1.8909 -6.2064 1.5836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02718033 > 21_S_20_24_23_22 > -7.78304 > 6.35234e-05 > 1 > 21_S_20_24_23_22 > 21_S_20_24_23_22 > ZINC02718033-1409 $$$$ ZINC02718033 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.7001 -3.2491 -0.1967 C 0 0 0 0 0 0 -3.4698 -2.3635 -0.1127 C 0 0 0 0 0 0 -2.4166 -2.5532 -1.0318 C 0 0 0 0 0 0 -1.2679 -1.7421 -0.9753 C 0 0 0 0 0 0 -1.1590 -0.7353 0.0069 C 0 0 0 0 0 0 -2.2178 -0.5338 0.9162 C 0 0 0 0 0 0 -3.3718 -1.3445 0.8653 C 0 0 0 0 0 0 -4.4927 -1.1040 1.8608 C 0 0 0 0 0 0 0.0041 0.0646 0.0830 N 0 0 0 0 0 0 1.3285 -0.3069 -0.0318 C 0 0 0 0 0 0 2.0743 0.7925 0.1062 C 0 0 0 0 0 0 1.1851 1.8692 0.3344 C 0 0 0 0 0 0 -0.0720 1.4090 0.3290 N 0 0 0 0 0 0 3.5645 0.6873 0.0252 C 0 0 0 0 0 0 4.2466 1.7033 0.1408 O 0 0 0 0 0 0 4.0810 -0.6100 -0.1812 N 0 0 0 0 0 0 1.2602 -2.3292 -0.2856 H 0 0 0 0 0 0 3.2829 -1.6450 -0.2895 C 0 0 0 0 0 0 1.8910 -1.5483 -0.2271 N 0 0 0 0 0 0 3.8882 -3.3559 -0.5453 S 0 0 0 0 0 0 2.4265 -4.4456 -0.4565 C 0 0 1 0 0 0 1.7694 -4.0705 0.3277 H 0 0 0 0 0 0 1.6615 -4.4826 -1.7899 C 0 0 0 0 0 0 2.8683 -5.8396 -0.0312 C 0 0 0 0 0 0 3.7829 -6.5759 -0.8175 C 0 0 0 0 0 0 4.1846 -7.8664 -0.4221 C 0 0 0 0 0 0 3.6748 -8.4308 0.7625 C 0 0 0 0 0 0 2.7645 -7.7029 1.5520 C 0 0 0 0 0 0 2.3627 -6.4119 1.1572 C 0 0 0 0 0 0 -4.8472 -3.7895 0.7386 H 0 0 0 0 0 0 -5.5886 -2.6490 -0.3941 H 0 0 0 0 0 0 -4.6098 -3.9844 -0.9966 H 0 0 0 0 0 0 -2.4903 -3.3159 -1.7937 H 0 0 0 0 0 0 -0.4845 -1.8809 -1.7049 H 0 0 0 0 0 0 -2.1330 0.2487 1.6572 H 0 0 0 0 0 0 -4.6643 -1.9936 2.4669 H 0 0 0 0 0 0 -4.2563 -0.2806 2.5354 H 0 0 0 0 0 0 -5.4175 -0.8530 1.3411 H 0 0 0 0 0 0 1.3900 2.9164 0.5041 H 0 0 0 0 0 0 1.3328 -3.4921 -2.1001 H 0 0 0 0 0 0 2.2839 -4.8791 -2.5925 H 0 0 0 0 0 0 0.7788 -5.1182 -1.7139 H 0 0 0 0 0 0 4.1862 -6.1495 -1.7249 H 0 0 0 0 0 0 4.8873 -8.4219 -1.0264 H 0 0 0 0 0 0 3.9849 -9.4201 1.0669 H 0 0 0 0 0 0 2.3762 -8.1350 2.4631 H 0 0 0 0 0 0 1.6656 -5.8661 1.7763 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02718033 > 21_S_20_24_23_22 > 2.91728 > 0.000107204 > 1 > 21_S_20_24_23_22 > 21_S_20_24_23_22 > ZINC02718033-1410 $$$$ ZINC02718034 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.4558 -6.7540 0.0135 C 0 0 0 0 0 0 3.5374 -5.5458 -0.0174 C 0 0 0 0 0 0 4.0040 -4.3348 -0.5693 C 0 0 0 0 0 0 3.1700 -3.2016 -0.6104 C 0 0 0 0 0 0 1.8570 -3.2612 -0.0957 C 0 0 0 0 0 0 1.3895 -4.4780 0.4483 C 0 0 0 0 0 0 2.2197 -5.6185 0.4932 C 0 0 0 0 0 0 1.6803 -6.9069 1.0878 C 0 0 0 0 0 0 1.0081 -2.1229 -0.1278 N 0 0 0 0 0 0 1.3262 -0.7755 -0.0408 C 0 0 0 0 0 0 0.1590 -0.0954 -0.1065 C 0 0 0 0 0 0 -0.8768 -1.0485 -0.2306 C 0 0 0 0 0 0 -0.3495 -2.2730 -0.2345 N 0 0 0 0 0 0 0.1318 1.3843 -0.0311 C 0 0 0 0 0 0 -0.9003 2.0458 -0.0919 O 0 0 0 0 0 0 1.3601 1.9105 0.1140 N 0 0 0 0 0 0 1.4211 2.9138 0.1736 H 0 0 0 0 0 0 2.5375 1.1387 0.1851 C 0 0 0 0 0 0 2.5642 -0.1674 0.1119 N 0 0 0 0 0 0 3.9535 2.2585 0.3924 S 0 0 0 0 0 0 5.3624 1.1036 0.4426 C 0 0 2 0 0 0 5.1621 0.2952 -0.2617 H 0 0 0 0 0 0 5.5508 0.4968 1.8417 C 0 0 0 0 0 0 6.6120 1.8313 -0.0348 C 0 0 0 0 0 0 7.1259 2.9316 0.6878 C 0 0 0 0 0 0 8.2814 3.6004 0.2395 C 0 0 0 0 0 0 8.9310 3.1746 -0.9346 C 0 0 0 0 0 0 8.4237 2.0803 -1.6606 C 0 0 0 0 0 0 7.2679 1.4111 -1.2128 C 0 0 0 0 0 0 4.6094 -7.0905 1.0389 H 0 0 0 0 0 0 4.0253 -7.5744 -0.5609 H 0 0 0 0 0 0 5.4325 -6.5239 -0.4127 H 0 0 0 0 0 0 5.0048 -4.2682 -0.9701 H 0 0 0 0 0 0 3.5433 -2.2905 -1.0512 H 0 0 0 0 0 0 0.3822 -4.5286 0.8362 H 0 0 0 0 0 0 2.2807 -7.2135 1.9444 H 0 0 0 0 0 0 0.6507 -6.7880 1.4267 H 0 0 0 0 0 0 1.6967 -7.7057 0.3463 H 0 0 0 0 0 0 -1.9451 -0.9061 -0.3063 H 0 0 0 0 0 0 4.6699 -0.0670 2.1491 H 0 0 0 0 0 0 6.3984 -0.1889 1.8550 H 0 0 0 0 0 0 5.7317 1.2636 2.5947 H 0 0 0 0 0 0 6.6328 3.2700 1.5876 H 0 0 0 0 0 0 8.6689 4.4416 0.7960 H 0 0 0 0 0 0 9.8173 3.6879 -1.2788 H 0 0 0 0 0 0 8.9217 1.7542 -2.5624 H 0 0 0 0 0 0 6.8901 0.5734 -1.7811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02718034 > 21_R_20_24_23_22 > -7.71081 > 7.61345e-05 > 1 > 21_R_20_24_23_22 > 21_R_20_24_23_22 > ZINC02718034-1411 $$$$ ZINC02718034 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.7782 -6.3176 0.0905 C 0 0 0 0 0 0 3.7598 -5.1942 0.0150 C 0 0 0 0 0 0 4.0902 -4.0053 -0.6685 C 0 0 0 0 0 0 3.1613 -2.9515 -0.7540 C 0 0 0 0 0 0 1.8916 -3.0747 -0.1504 C 0 0 0 0 0 0 1.5547 -4.2689 0.5201 C 0 0 0 0 0 0 2.4823 -5.3286 0.6099 C 0 0 0 0 0 0 2.0891 -6.5994 1.3419 C 0 0 0 0 0 0 0.9640 -2.0086 -0.2116 N 0 0 0 0 0 0 1.1838 -0.6515 -0.0891 C 0 0 0 0 0 0 0.0066 -0.0329 -0.2125 C 0 0 0 0 0 0 -0.9705 -1.0389 -0.4001 C 0 0 0 0 0 0 -0.3744 -2.2375 -0.3871 N 0 0 0 0 0 0 -0.0575 1.4583 -0.1058 C 0 0 0 0 0 0 -1.1418 2.0242 -0.2282 O 0 0 0 0 0 0 1.1691 2.1128 0.1394 N 0 0 0 0 0 0 3.1718 -0.5037 0.3390 H 0 0 0 0 0 0 2.2845 1.4329 0.2554 C 0 0 0 0 0 0 2.3480 0.0423 0.1516 N 0 0 0 0 0 0 3.9103 2.2098 0.5851 S 0 0 0 0 0 0 5.1620 0.9008 0.3549 C 0 0 2 0 0 0 4.8472 0.2740 -0.4792 H 0 0 0 0 0 0 5.3214 0.0315 1.6140 C 0 0 0 0 0 0 6.4830 1.5418 -0.0490 C 0 0 0 0 0 0 7.1331 2.4540 0.8124 C 0 0 0 0 0 0 8.3567 3.0408 0.4360 C 0 0 0 0 0 0 8.9394 2.7204 -0.8047 C 0 0 0 0 0 0 8.2966 1.8144 -1.6694 C 0 0 0 0 0 0 7.0725 1.2274 -1.2935 C 0 0 0 0 0 0 5.0131 -6.5521 1.1289 H 0 0 0 0 0 0 4.3900 -7.2165 -0.3889 H 0 0 0 0 0 0 5.7088 -6.0482 -0.4097 H 0 0 0 0 0 0 5.0562 -3.9006 -1.1411 H 0 0 0 0 0 0 3.4215 -2.0607 -1.3056 H 0 0 0 0 0 0 0.5760 -4.3620 0.9696 H 0 0 0 0 0 0 2.7585 -6.7798 2.1831 H 0 0 0 0 0 0 1.0726 -6.5364 1.7314 H 0 0 0 0 0 0 2.1351 -7.4568 0.6702 H 0 0 0 0 0 0 -2.0400 -0.9545 -0.5282 H 0 0 0 0 0 0 4.3895 -0.4528 1.9019 H 0 0 0 0 0 0 6.0642 -0.7505 1.4535 H 0 0 0 0 0 0 5.6504 0.6259 2.4667 H 0 0 0 0 0 0 6.6909 2.7132 1.7638 H 0 0 0 0 0 0 8.8462 3.7403 1.0983 H 0 0 0 0 0 0 9.8770 3.1727 -1.0944 H 0 0 0 0 0 0 8.7422 1.5721 -2.6235 H 0 0 0 0 0 0 6.5910 0.5371 -1.9707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02718034 > 21_R_20_24_23_22 > 2.89188 > 9.91792e-05 > 1 > 21_R_20_24_23_22 > 21_R_20_24_23_22 > ZINC02718034-1412 $$$$ ZINC02718364 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 0.7002 -0.8823 4.5682 C 0 0 0 0 0 0 0.9186 0.5058 4.6556 C 0 0 0 0 0 0 0.4064 1.3643 3.6636 C 0 0 0 0 0 0 -0.3299 0.8415 2.5788 C 0 0 0 0 0 0 -0.5388 -0.5542 2.4928 C 0 0 0 0 0 0 -0.0281 -1.4121 3.4861 C 0 0 0 0 0 0 -0.8630 1.7832 1.4982 C 0 0 1 0 0 0 -0.8277 2.8035 1.8831 H 0 0 0 0 0 0 -0.0001 1.6679 0.1991 C 0 0 2 0 0 0 0.4851 0.6918 0.2189 H 0 0 0 0 0 0 1.1523 2.6951 0.1450 C 0 0 0 0 0 0 1.4618 3.3901 1.1113 O 0 0 0 0 0 0 1.9339 2.8239 -1.1702 C 0 0 0 0 0 0 1.4060 1.9491 -2.3324 C 0 0 0 0 0 0 -0.0981 1.7705 -2.2996 C 0 0 0 0 0 0 -0.7667 1.6757 -1.1386 C 0 0 0 0 0 0 -2.1461 1.5208 -1.1045 N 0 0 0 0 0 0 -2.8896 1.4353 0.0578 C 0 0 0 0 0 0 -2.2722 1.5328 1.2376 N 0 0 0 0 0 0 -3.2134 1.4857 2.2147 N 0 0 0 0 0 0 -4.3089 1.3061 1.4892 C 0 0 0 0 0 0 -4.2022 1.2753 0.1308 N 0 0 0 0 0 0 -5.8747 1.1562 2.2768 S 0 0 0 0 0 0 -7.0690 0.9009 0.9335 C 0 0 0 0 0 0 -8.4716 0.7372 1.4945 C 0 0 0 0 0 0 -9.0687 1.7933 2.2171 C 0 0 0 0 0 0 -10.3700 1.6524 2.7379 C 0 0 0 0 0 0 -11.0824 0.4546 2.5361 C 0 0 0 0 0 0 -10.4919 -0.6003 1.8132 C 0 0 0 0 0 0 -9.1910 -0.4615 1.2924 C 0 0 0 0 0 0 -8.6423 -1.4839 0.5938 F 0 0 0 0 0 0 1.0910 -1.5397 5.3312 H 0 0 0 0 0 0 1.4797 0.9141 5.4837 H 0 0 0 0 0 0 0.5866 2.4279 3.7354 H 0 0 0 0 0 0 -1.0977 -0.9719 1.6682 H 0 0 0 0 0 0 -0.1973 -2.4770 3.4194 H 0 0 0 0 0 0 1.8773 3.8730 -1.4610 H 0 0 0 0 0 0 2.9868 2.6134 -0.9829 H 0 0 0 0 0 0 1.6833 2.4090 -3.2813 H 0 0 0 0 0 0 1.8738 0.9640 -2.3135 H 0 0 0 0 0 0 -0.6085 1.7220 -3.2520 H 0 0 0 0 0 0 -2.6733 1.4760 -1.9642 H 0 0 0 0 0 0 -7.0434 1.7564 0.2584 H 0 0 0 0 0 0 -6.7707 0.0262 0.3550 H 0 0 0 0 0 0 -8.5231 2.7119 2.3795 H 0 0 0 0 0 0 -10.8194 2.4624 3.2947 H 0 0 0 0 0 0 -12.0798 0.3436 2.9360 H 0 0 0 0 0 0 -11.0339 -1.5207 1.6552 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 M END > ZINC02718364 > 7_R_19_4_9_8 > 9_S_11_16_7_10 > 17.1096 > 8.56026e-05 > 1 > 7_R_19_4_9_8 > 9_S_11_16_7_10 > 7_R_19_4_9_8 > 9_S_11_16_7_10 > ZINC02718364-1413 $$$$ ZINC02719672 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.6407 3.1738 6.0061 C 0 0 0 0 0 0 -2.9000 1.9935 6.2026 C 0 0 0 0 0 0 -2.1855 1.4187 5.1335 C 0 0 0 0 0 0 -2.2013 2.0267 3.8543 C 0 0 0 0 0 0 -2.9558 3.2051 3.6655 C 0 0 0 0 0 0 -3.6694 3.7783 4.7358 C 0 0 0 0 0 0 -1.5228 1.5056 2.7189 N 0 0 0 0 0 0 -0.5432 0.5857 2.6424 C 0 0 0 0 0 0 -0.0473 0.0155 3.6105 O 0 0 0 0 0 0 -0.0196 0.2405 1.2476 C 0 0 0 0 0 0 -0.5952 1.3398 -0.0863 S 0 0 0 0 0 0 0.2451 0.6033 -1.5352 C 0 0 0 0 0 0 1.0241 -0.4380 -1.4810 N 0 0 0 0 0 0 1.6087 -0.9120 -2.6500 C 0 0 0 0 0 0 1.3765 -0.3127 -3.8131 C 0 0 0 0 0 0 0.5172 0.8558 -3.9578 C 0 0 0 0 0 0 0.2997 1.4127 -5.0379 O 0 0 0 0 0 0 -0.0295 1.2777 -2.7700 N 0 0 0 0 0 0 -0.8853 2.4194 -2.8088 C 0 0 0 0 0 0 -2.2722 2.2592 -3.0299 C 0 0 0 0 0 0 -3.1173 3.3853 -3.0499 C 0 0 0 0 0 0 -2.5823 4.6729 -2.8517 C 0 0 0 0 0 0 -1.2001 4.8369 -2.6367 C 0 0 0 0 0 0 -0.3510 3.7137 -2.6161 C 0 0 0 0 0 0 2.1685 -1.0041 -5.2023 S 0 0 0 0 0 0 2.9632 -2.2995 -4.1954 C 0 0 0 0 0 0 2.5313 -2.1109 -2.7121 C 0 0 0 0 0 0 -4.1877 3.6125 6.8284 H 0 0 0 0 0 0 -2.8792 1.5237 7.1753 H 0 0 0 0 0 0 -1.6387 0.5071 5.3214 H 0 0 0 0 0 0 -2.9909 3.6855 2.6985 H 0 0 0 0 0 0 -4.2396 4.6830 4.5820 H 0 0 0 0 0 0 -1.7748 1.9175 1.8332 H 0 0 0 0 0 0 -0.3114 -0.7842 1.0164 H 0 0 0 0 0 0 1.0704 0.2606 1.2756 H 0 0 0 0 0 0 -2.6903 1.2757 -3.1901 H 0 0 0 0 0 0 -4.1764 3.2619 -3.2245 H 0 0 0 0 0 0 -3.2314 5.5365 -2.8735 H 0 0 0 0 0 0 -0.7897 5.8261 -2.4941 H 0 0 0 0 0 0 0.7092 3.8497 -2.4568 H 0 0 0 0 0 0 4.0459 -2.2233 -4.2995 H 0 0 0 0 0 0 2.6651 -3.2800 -4.5678 H 0 0 0 0 0 0 3.3969 -1.9415 -2.0710 H 0 0 0 0 0 0 2.0102 -2.9941 -2.3413 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02719672 > 42.6388 > 7.3753e-05 > 1 > ZINC02719672-1414 $$$$ ZINC02720649 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.6689 -0.7099 4.0869 C 0 0 0 0 0 0 3.1686 -0.5136 3.8555 C 0 0 0 0 0 0 2.8690 -0.7815 2.4970 O 0 0 0 0 0 0 1.6066 -0.6391 2.0666 C 0 0 0 0 0 0 0.6493 -0.3147 2.7721 O 0 0 0 0 0 0 1.4635 -0.9407 0.5669 C 0 0 1 0 0 0 2.2508 -0.3951 0.0462 H 0 0 0 0 0 0 1.6464 -2.4405 0.2855 C 0 0 0 0 0 0 -0.1359 -0.3587 -0.0831 S 0 0 0 0 0 0 0.0696 1.4628 0.0088 C 0 0 0 0 0 0 1.2239 2.0462 0.2214 N 0 0 0 0 0 0 1.2444 3.4432 0.2193 C 0 0 0 0 0 0 2.3274 4.3577 0.4213 C 0 0 0 0 0 0 3.7098 4.2483 0.6898 C 0 0 0 0 0 0 4.5133 5.3987 0.8358 C 0 0 0 0 0 0 3.9470 6.6836 0.7155 C 0 0 0 0 0 0 2.5718 6.8251 0.4478 C 0 0 0 0 0 0 1.7740 5.6768 0.3026 C 0 0 0 0 0 0 0.4200 5.5087 0.0413 N 0 0 0 0 0 0 -0.2881 6.2151 -0.0970 H 0 0 0 0 0 0 0.1245 4.1616 -0.0034 C 0 0 0 0 0 0 -1.1790 3.5517 -0.2403 C 0 0 0 0 0 0 -2.1637 4.2668 -0.4465 O 0 0 0 0 0 0 -1.1628 2.1832 -0.2082 N 0 0 0 0 0 0 -2.4188 1.5130 -0.3212 C 0 0 0 0 0 0 -3.0351 0.9594 0.8254 C 0 0 0 0 0 0 -4.2709 0.2944 0.7119 C 0 0 0 0 0 0 -4.8994 0.1824 -0.5433 C 0 0 0 0 0 0 -4.2930 0.7369 -1.6869 C 0 0 0 0 0 0 -3.0562 1.4015 -1.5783 C 0 0 0 0 0 0 5.2531 -0.0358 3.4600 H 0 0 0 0 0 0 4.9296 -0.5098 5.1261 H 0 0 0 0 0 0 4.9711 -1.7317 3.8567 H 0 0 0 0 0 0 2.8807 0.5092 4.1042 H 0 0 0 0 0 0 2.5960 -1.1821 4.5003 H 0 0 0 0 0 0 2.6157 -2.7960 0.6370 H 0 0 0 0 0 0 0.8741 -3.0314 0.7796 H 0 0 0 0 0 0 1.5897 -2.6450 -0.7835 H 0 0 0 0 0 0 4.1443 3.2647 0.7821 H 0 0 0 0 0 0 5.5697 5.2947 1.0410 H 0 0 0 0 0 0 4.5694 7.5605 0.8287 H 0 0 0 0 0 0 2.1361 7.8082 0.3552 H 0 0 0 0 0 0 -2.5604 1.0382 1.7936 H 0 0 0 0 0 0 -4.7374 -0.1291 1.5895 H 0 0 0 0 0 0 -5.8490 -0.3258 -0.6282 H 0 0 0 0 0 0 -4.7787 0.6558 -2.6485 H 0 0 0 0 0 0 -2.6025 1.8287 -2.4612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC02720649 > 6_R_9_4_8_7 > 26.8614 > 0.000124221 > 1 > 6_R_9_4_8_7 > 6_R_9_4_8_7 > ZINC02720649-1415 $$$$ ZINC02720886 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.1645 7.9304 -1.1991 C 0 0 0 0 0 0 3.3304 6.6393 -1.2169 C 0 0 1 0 0 0 2.4103 6.8169 -0.6598 H 0 0 0 0 0 0 2.9359 6.2551 -2.6519 C 0 0 0 0 0 0 3.3978 5.2654 -3.2235 O 0 0 0 0 0 0 2.0581 7.1137 -3.1882 O 0 0 0 0 0 0 1.5840 6.8789 -4.5024 C 0 0 0 0 0 0 4.2294 5.2887 -0.3878 S 0 0 0 0 0 0 2.9055 4.0339 -0.1872 C 0 0 0 0 0 0 1.6314 4.3015 -0.3373 N 0 0 0 0 0 0 0.7278 3.2619 -0.1012 C 0 0 0 0 0 0 -0.7017 3.2365 -0.1791 C 0 0 0 0 0 0 -1.7159 4.1644 -0.5040 C 0 0 0 0 0 0 -3.0760 3.7903 -0.4785 C 0 0 0 0 0 0 -3.4478 2.4774 -0.1264 C 0 0 0 0 0 0 -2.4597 1.5298 0.2031 C 0 0 0 0 0 0 -1.1054 1.9058 0.1770 C 0 0 0 0 0 0 0.0626 1.2041 0.4479 N 0 0 0 0 0 0 0.1673 0.2388 0.7250 H 0 0 0 0 0 0 1.1493 2.0365 0.2743 C 0 0 0 0 0 0 2.5571 1.6968 0.4450 C 0 0 0 0 0 0 2.8785 0.5586 0.7977 O 0 0 0 0 0 0 3.4120 2.7334 0.1830 N 0 0 0 0 0 0 4.8114 2.4469 0.2095 C 0 0 0 0 0 0 5.4837 2.2898 1.4438 C 0 0 0 0 0 0 6.8637 2.0085 1.4652 C 0 0 0 0 0 0 7.5778 1.8814 0.2591 C 0 0 0 0 0 0 6.9130 2.0327 -0.9720 C 0 0 0 0 0 0 5.5329 2.3123 -1.0003 C 0 0 0 0 0 0 8.9042 1.6142 0.2834 F 0 0 0 0 0 0 3.6242 8.7601 -1.6563 H 0 0 0 0 0 0 4.4083 8.2214 -0.1774 H 0 0 0 0 0 0 5.1018 7.8021 -1.7419 H 0 0 0 0 0 0 2.4066 6.8801 -5.2188 H 0 0 0 0 0 0 1.0710 5.9181 -4.5639 H 0 0 0 0 0 0 0.8803 7.6599 -4.7896 H 0 0 0 0 0 0 -1.4327 5.1702 -0.7736 H 0 0 0 0 0 0 -3.8381 4.5148 -0.7303 H 0 0 0 0 0 0 -4.4923 2.1985 -0.1093 H 0 0 0 0 0 0 -2.7424 0.5239 0.4733 H 0 0 0 0 0 0 4.9450 2.3786 2.3764 H 0 0 0 0 0 0 7.3792 1.8863 2.4061 H 0 0 0 0 0 0 7.4662 1.9327 -1.8939 H 0 0 0 0 0 0 5.0337 2.4279 -1.9524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 23 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC02720886 > 2_S_8_4_1_3 > 23.7786 > 9.69533e-05 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC02720886-1416 $$$$ ZINC02720887 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.4685 8.0604 0.3165 C 0 0 0 0 0 0 -1.4282 6.9562 0.5639 C 0 0 2 0 0 0 -1.7400 6.0627 0.0228 H 0 0 0 0 0 0 -1.3524 6.5914 2.0551 C 0 0 0 0 0 0 -0.3708 6.8551 2.7527 O 0 0 0 0 0 0 -2.4611 5.9760 2.4880 O 0 0 0 0 0 0 -2.5310 5.5591 3.8402 C 0 0 0 0 0 0 0.1993 7.4578 -0.0837 S 0 0 0 0 0 0 1.1189 5.8703 -0.0383 C 0 0 0 0 0 0 0.5379 4.7062 0.1189 N 0 0 0 0 0 0 1.3554 3.5735 0.0799 C 0 0 0 0 0 0 1.0293 2.1860 0.2168 C 0 0 0 0 0 0 -0.1490 1.4384 0.4356 C 0 0 0 0 0 0 -0.1091 0.0307 0.5209 C 0 0 0 0 0 0 1.1137 -0.6571 0.3883 C 0 0 0 0 0 0 2.3053 0.0603 0.1689 C 0 0 0 0 0 0 2.2621 1.4628 0.0842 C 0 0 0 0 0 0 3.2520 2.4155 -0.1219 N 0 0 0 0 0 0 4.2434 2.2754 -0.2522 H 0 0 0 0 0 0 2.6858 3.6739 -0.1202 C 0 0 0 0 0 0 3.3707 4.9497 -0.2920 C 0 0 0 0 0 0 4.5904 4.9747 -0.4791 O 0 0 0 0 0 0 2.5410 6.0365 -0.2251 N 0 0 0 0 0 0 3.1527 7.3270 -0.2624 C 0 0 0 0 0 0 3.2851 8.0859 0.9245 C 0 0 0 0 0 0 3.8859 9.3591 0.8853 C 0 0 0 0 0 0 4.3607 9.8787 -0.3334 C 0 0 0 0 0 0 4.2367 9.1255 -1.5158 C 0 0 0 0 0 0 3.6354 7.8522 -1.4836 C 0 0 0 0 0 0 4.9362 11.1030 -0.3685 F 0 0 0 0 0 0 -3.4582 7.7600 0.6624 H 0 0 0 0 0 0 -2.1981 8.9809 0.8354 H 0 0 0 0 0 0 -2.5481 8.2881 -0.7464 H 0 0 0 0 0 0 -1.7379 4.8455 4.0678 H 0 0 0 0 0 0 -2.4364 6.4108 4.5152 H 0 0 0 0 0 0 -3.4891 5.0764 4.0321 H 0 0 0 0 0 0 -1.0862 1.9638 0.5372 H 0 0 0 0 0 0 -1.0217 -0.5242 0.6887 H 0 0 0 0 0 0 1.1359 -1.7361 0.4549 H 0 0 0 0 0 0 3.2428 -0.4647 0.0668 H 0 0 0 0 0 0 2.9227 7.6983 1.8666 H 0 0 0 0 0 0 3.9850 9.9414 1.7892 H 0 0 0 0 0 0 4.6077 9.5283 -2.4465 H 0 0 0 0 0 0 3.5518 7.2808 -2.3969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 23 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC02720887 > 2_R_8_4_1_3 > 23.7786 > 9.61357e-05 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC02720887-1417 $$$$ ZINC02722794 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -10.2812 -1.5744 -2.1084 C 0 0 0 0 0 0 -10.0315 -0.8735 -0.8991 O 0 0 0 0 0 0 -8.7224 -0.6265 -0.5488 C 0 0 0 0 0 0 -8.5046 0.0796 0.6495 C 0 0 0 0 0 0 -7.2010 0.3786 1.0890 C 0 0 0 0 0 0 -6.0809 -0.0245 0.3246 C 0 0 0 0 0 0 -6.2954 -0.7399 -0.8717 C 0 0 0 0 0 0 -7.6007 -1.0372 -1.3091 C 0 0 0 0 0 0 -4.7319 0.2217 0.6990 N 0 0 0 0 0 0 -4.2250 1.0515 1.6281 C 0 0 0 0 0 0 -4.8952 1.7857 2.3490 O 0 0 0 0 0 0 -2.7041 1.0710 1.7714 C 0 0 0 0 0 0 -1.8025 0.0604 0.5501 S 0 0 0 0 0 0 -0.0970 0.2751 0.9405 C 0 0 0 0 0 0 0.9207 -0.3308 0.2101 C 0 0 0 0 0 0 2.2590 -0.0983 0.6019 C 0 0 0 0 0 0 3.0730 -0.8542 -0.3389 C 0 0 0 0 0 0 4.4509 -1.0849 -0.5532 C 0 0 0 0 0 0 4.8897 -1.9115 -1.6111 C 0 0 0 0 0 0 3.9577 -2.5243 -2.4761 C 0 0 0 0 0 0 2.5776 -2.3139 -2.2887 C 0 0 0 0 0 0 2.1597 -1.4890 -1.2317 C 0 0 0 0 0 0 0.8626 -1.1641 -0.8884 O 0 0 0 0 0 0 2.5575 0.6814 1.6458 N 0 0 0 0 0 0 1.4951 1.2053 2.2658 C 0 0 0 0 0 0 0.2004 1.0561 1.9870 N 0 0 0 0 0 0 -11.3570 -1.6833 -2.2451 H 0 0 0 0 0 0 -9.8926 -1.0318 -2.9712 H 0 0 0 0 0 0 -9.8491 -2.5757 -2.0851 H 0 0 0 0 0 0 -9.3508 0.3955 1.2418 H 0 0 0 0 0 0 -7.0912 0.9133 2.0200 H 0 0 0 0 0 0 -5.4582 -1.0654 -1.4715 H 0 0 0 0 0 0 -7.7142 -1.5830 -2.2327 H 0 0 0 0 0 0 -4.0246 -0.2661 0.1686 H 0 0 0 0 0 0 -2.4475 0.7278 2.7739 H 0 0 0 0 0 0 -2.3629 2.1038 1.6946 H 0 0 0 0 0 0 5.1675 -0.6177 0.1067 H 0 0 0 0 0 0 5.9477 -2.0758 -1.7587 H 0 0 0 0 0 0 4.3026 -3.1551 -3.2828 H 0 0 0 0 0 0 1.8523 -2.7759 -2.9423 H 0 0 0 0 0 0 1.7167 1.8379 3.1119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 26 2 0 0 0 14 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC02722794 > -82.4799 > 0.000120214 > 1 > ZINC02722794-1418 $$$$ ZINC02722795 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.8274 3.0733 -1.3499 C 0 0 0 0 0 0 1.2309 1.7082 -0.8325 C 0 0 0 0 0 0 0.8705 1.3099 0.4699 C 0 0 0 0 0 0 1.2471 0.0429 0.9557 C 0 0 0 0 0 0 1.9974 -0.8411 0.1429 C 0 0 0 0 0 0 2.3491 -0.4364 -1.1627 C 0 0 0 0 0 0 1.9723 0.8306 -1.6477 C 0 0 0 0 0 0 2.4074 -2.1406 0.5481 N 0 0 0 0 0 0 2.4132 -2.7128 1.7652 C 0 0 0 0 0 0 2.0424 -2.1629 2.7988 O 0 0 0 0 0 0 2.9306 -4.1482 1.8435 C 0 0 0 0 0 0 3.5860 -4.8182 0.2791 S 0 0 0 0 0 0 4.1118 -6.4566 0.6614 C 0 0 0 0 0 0 4.6934 -7.2963 -0.2836 C 0 0 0 0 0 0 5.0816 -8.5945 0.1195 C 0 0 0 0 0 0 5.6461 -9.2150 -1.0702 C 0 0 0 0 0 0 6.2180 -10.4630 -1.4069 C 0 0 0 0 0 0 6.6756 -10.7184 -2.7184 C 0 0 0 0 0 0 6.5702 -9.7293 -3.7200 C 0 0 0 0 0 0 6.0051 -8.4755 -3.4159 C 0 0 0 0 0 0 5.5554 -8.2393 -2.1066 C 0 0 0 0 0 0 4.9777 -7.0849 -1.6173 O 0 0 0 0 0 0 4.9017 -9.0214 1.3734 N 0 0 0 0 0 0 4.3341 -8.1244 2.1863 C 0 0 0 0 0 0 3.9304 -6.8831 1.9180 N 0 0 0 0 0 0 0.7052 3.0600 -2.4333 H 0 0 0 0 0 0 -0.1176 3.3923 -0.9094 H 0 0 0 0 0 0 1.5900 3.8108 -1.0985 H 0 0 0 0 0 0 0.3016 1.9726 1.1059 H 0 0 0 0 0 0 0.9417 -0.2267 1.9551 H 0 0 0 0 0 0 2.9170 -1.0932 -1.8053 H 0 0 0 0 0 0 2.2558 1.1249 -2.6478 H 0 0 0 0 0 0 2.7924 -2.7310 -0.1748 H 0 0 0 0 0 0 3.7136 -4.1923 2.6010 H 0 0 0 0 0 0 2.1195 -4.7888 2.1907 H 0 0 0 0 0 0 6.3005 -11.2226 -0.6432 H 0 0 0 0 0 0 7.1100 -11.6791 -2.9564 H 0 0 0 0 0 0 6.9230 -9.9336 -4.7207 H 0 0 0 0 0 0 5.9175 -7.7085 -4.1714 H 0 0 0 0 0 0 4.1806 -8.4516 3.2034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 25 2 0 0 0 13 14 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 M END > ZINC02722795 > -82.8802 > 0.000125038 > 1 > ZINC02722795-1419 $$$$ ZINC02722797 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 -11.9443 -2.3934 0.2394 C 0 0 0 0 0 0 -10.4406 -2.2101 0.2096 C 0 0 0 0 0 0 -9.5894 -3.3218 0.3711 C 0 0 0 0 0 0 -8.1916 -3.1515 0.3462 C 0 0 0 0 0 0 -7.6110 -1.8790 0.1628 C 0 0 0 0 0 0 -8.4907 -0.7678 0.0037 C 0 0 0 0 0 0 -9.8883 -0.9267 0.0269 C 0 0 0 0 0 0 -7.5510 0.7064 -0.2074 S 0 0 0 0 0 0 -6.0801 -0.2749 -0.0675 C 0 0 0 0 0 0 -6.2494 -1.5878 0.1207 N 0 0 0 0 0 0 -4.7490 0.1891 -0.1344 N 0 0 0 0 0 0 -4.2992 1.4410 -0.3139 C 0 0 0 0 0 0 -5.0209 2.4247 -0.4545 O 0 0 0 0 0 0 -2.7838 1.6319 -0.3418 C 0 0 0 0 0 0 -1.8096 0.1068 -0.1236 S 0 0 0 0 0 0 -0.1245 0.6182 -0.1976 C 0 0 0 0 0 0 0.9360 -0.2735 -0.0702 C 0 0 0 0 0 0 2.2534 0.2341 -0.1434 C 0 0 0 0 0 0 3.1220 -0.9223 0.0220 C 0 0 0 0 0 0 4.5137 -1.1673 0.0566 C 0 0 0 0 0 0 5.0132 -2.4751 0.2438 C 0 0 0 0 0 0 4.1295 -3.5646 0.4003 C 0 0 0 0 0 0 2.7373 -3.3530 0.3705 C 0 0 0 0 0 0 2.2588 -2.0460 0.1834 C 0 0 0 0 0 0 0.9407 -1.6395 0.1256 O 0 0 0 0 0 0 2.4927 1.5360 -0.3301 N 0 0 0 0 0 0 1.3937 2.2896 -0.4377 C 0 0 0 0 0 0 0.1136 1.9230 -0.3847 N 0 0 0 0 0 0 -12.4397 -1.6662 -0.4047 H 0 0 0 0 0 0 -12.2240 -3.3895 -0.1056 H 0 0 0 0 0 0 -12.3198 -2.2650 1.2550 H 0 0 0 0 0 0 -10.0047 -4.3095 0.5151 H 0 0 0 0 0 0 -7.5413 -4.0031 0.4693 H 0 0 0 0 0 0 -10.5224 -0.0610 -0.0953 H 0 0 0 0 0 0 -4.0345 -0.5162 -0.0337 H 0 0 0 0 0 0 -2.5103 2.3401 0.4408 H 0 0 0 0 0 0 -2.5110 2.0917 -1.2921 H 0 0 0 0 0 0 5.1934 -0.3361 -0.0628 H 0 0 0 0 0 0 6.0808 -2.6422 0.2674 H 0 0 0 0 0 0 4.5206 -4.5618 0.5431 H 0 0 0 0 0 0 2.0482 -4.1763 0.4888 H 0 0 0 0 0 0 1.5673 3.3443 -0.5889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 28 2 0 0 0 16 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 M END > ZINC02722797 > -100.793 > 0.000125991 > 1 > ZINC02722797-1420 $$$$ ZINC02722882 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.2586 -12.3083 -0.2542 C 0 0 0 0 0 0 -6.0573 -11.1922 0.4354 C 0 0 0 0 0 0 -6.4093 -11.5569 1.8852 C 0 0 0 0 0 0 -5.3305 -9.8566 0.3572 C 0 0 0 0 0 0 -5.9102 -8.7754 -0.3381 C 0 0 0 0 0 0 -5.2463 -7.5359 -0.4146 C 0 0 0 0 0 0 -3.9898 -7.3570 0.2121 C 0 0 0 0 0 0 -3.4085 -8.4441 0.8983 C 0 0 0 0 0 0 -4.0736 -9.6828 0.9738 C 0 0 0 0 0 0 -3.2467 -6.1456 0.1678 N 0 0 0 0 0 0 -3.6405 -4.9056 -0.1747 C 0 0 0 0 0 0 -4.7964 -4.5927 -0.4504 O 0 0 0 0 0 0 -2.6033 -3.8532 -0.1282 C 0 0 0 0 0 0 -2.7375 -2.4888 -0.0788 C 0 0 0 0 0 0 -1.4803 -1.8175 -0.0683 C 0 0 0 0 0 0 -0.4030 -2.6524 -0.1194 C 0 0 0 0 0 0 -0.9119 -4.3185 -0.1880 S 0 0 0 0 0 0 0.9241 -2.3025 -0.1255 N 0 0 0 0 0 0 1.1485 -1.0163 -0.0803 C 0 0 0 0 0 0 2.5073 -0.4971 -0.0828 C 0 0 0 0 0 0 2.7745 0.8226 -0.0361 C 0 0 0 0 0 0 1.7096 1.7935 0.0191 C 0 0 0 0 0 0 0.4394 1.3604 0.0234 C 0 0 0 0 0 0 0.1074 -0.0157 -0.0244 N 0 0 0 0 0 0 -1.2163 -0.3616 -0.0144 C 0 0 0 0 0 0 -2.1511 0.4432 0.0362 O 0 0 0 0 0 0 -4.3011 -12.4830 0.2367 H 0 0 0 0 0 0 -5.8104 -13.2486 -0.2465 H 0 0 0 0 0 0 -5.0560 -12.0546 -1.2952 H 0 0 0 0 0 0 -6.9987 -11.0894 -0.1068 H 0 0 0 0 0 0 -6.9812 -12.4840 1.9296 H 0 0 0 0 0 0 -5.5171 -11.6892 2.4972 H 0 0 0 0 0 0 -7.0143 -10.7753 2.3462 H 0 0 0 0 0 0 -6.8697 -8.8872 -0.8214 H 0 0 0 0 0 0 -5.7209 -6.7389 -0.9668 H 0 0 0 0 0 0 -2.4477 -8.3383 1.3799 H 0 0 0 0 0 0 -3.6140 -10.5007 1.5086 H 0 0 0 0 0 0 -2.2843 -6.2149 0.4544 H 0 0 0 0 0 0 -3.6811 -1.9619 -0.0512 H 0 0 0 0 0 0 3.3474 -1.1745 -0.1233 H 0 0 0 0 0 0 3.8014 1.1595 -0.0404 H 0 0 0 0 0 0 1.9298 2.8521 0.0561 H 0 0 0 0 0 0 -0.3942 2.0497 0.0634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 25 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC02722882 > 31.168 > 7.53497e-05 > 1 > ZINC02722882-1421 $$$$ ZINC02722895 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.3220 -2.1088 0.6172 C 0 0 0 0 0 0 1.3062 -0.6047 0.4393 C 0 0 0 0 0 0 0.3499 0.1785 1.1170 C 0 0 0 0 0 0 0.3370 1.5770 0.9525 C 0 0 0 0 0 0 1.2824 2.2032 0.1117 C 0 0 0 0 0 0 2.2364 1.4172 -0.5673 C 0 0 0 0 0 0 2.2498 0.0185 -0.4025 C 0 0 0 0 0 0 1.2719 3.7111 -0.0625 C 0 0 0 0 0 0 1.2484 4.3941 1.2199 N 0 0 0 0 0 0 1.0542 5.7085 1.3686 C 0 0 0 0 0 0 0.8984 6.4621 0.4110 O 0 0 0 0 0 0 1.0794 6.2477 2.7439 C 0 0 0 0 0 0 1.1820 7.5449 3.1778 C 0 0 0 0 0 0 1.1501 7.6475 4.5991 C 0 0 0 0 0 0 1.0167 6.4528 5.2404 C 0 0 0 0 0 0 0.9217 5.1405 4.0965 S 0 0 0 0 0 0 0.9543 6.2366 6.5931 N 0 0 0 0 0 0 1.0317 7.3145 7.3321 C 0 0 0 0 0 0 0.9787 7.2459 8.7957 C 0 0 0 0 0 0 1.0585 8.3553 9.5591 C 0 0 0 0 0 0 1.1998 9.6637 8.9740 C 0 0 0 0 0 0 1.2526 9.7715 7.6393 C 0 0 0 0 0 0 1.1743 8.6462 6.7841 N 0 0 0 0 0 0 1.2389 8.8646 5.4348 C 0 0 0 0 0 0 1.3627 9.9748 4.9088 O 0 0 0 0 0 0 0.8293 5.8661 9.4214 C 0 0 0 0 0 0 1.6902 -2.6034 -0.2820 H 0 0 0 0 0 0 1.9702 -2.3820 1.4501 H 0 0 0 0 0 0 0.3203 -2.4875 0.8220 H 0 0 0 0 0 0 -0.3789 -0.2894 1.7632 H 0 0 0 0 0 0 -0.4063 2.1673 1.4691 H 0 0 0 0 0 0 2.9648 1.8826 -1.2157 H 0 0 0 0 0 0 2.9876 -0.5728 -0.9257 H 0 0 0 0 0 0 2.1469 4.0386 -0.6264 H 0 0 0 0 0 0 0.3941 3.9899 -0.6487 H 0 0 0 0 0 0 1.4000 3.8322 2.0427 H 0 0 0 0 0 0 1.2766 8.4064 2.5319 H 0 0 0 0 0 0 1.0161 8.2692 10.6355 H 0 0 0 0 0 0 1.2621 10.5435 9.6002 H 0 0 0 0 0 0 1.3579 10.7338 7.1548 H 0 0 0 0 0 0 1.6665 5.2257 9.1405 H 0 0 0 0 0 0 0.7996 5.9204 10.5097 H 0 0 0 0 0 0 -0.0928 5.3908 9.0842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02722895 > 21.5157 > 0.000107577 > 1 > ZINC02722895-1422 $$$$ ZINC02722942 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.6047 6.7061 -0.0168 C 0 0 0 0 0 0 -6.1985 5.3092 0.1009 C 0 0 0 0 0 0 -7.5277 5.1234 0.2380 C 0 0 0 0 0 0 -8.0963 3.8049 0.3499 C 0 0 0 0 0 0 -7.2781 2.7443 0.3160 C 0 0 0 0 0 0 -5.8754 2.8729 0.1742 N 0 0 0 0 0 0 -5.2648 4.1797 0.0586 C 0 0 0 0 0 0 -3.9752 4.3623 -0.0745 N 0 0 0 0 0 0 -3.2246 3.2150 -0.0988 C 0 0 0 0 0 0 -3.6718 1.9318 0.0004 C 0 0 0 0 0 0 -5.1287 1.7264 0.1516 C 0 0 0 0 0 0 -5.5913 0.5857 0.2476 O 0 0 0 0 0 0 -2.6406 0.9497 -0.0602 C 0 0 0 0 0 0 -1.3947 1.5060 -0.2004 C 0 0 0 0 0 0 -1.4907 3.2570 -0.2757 S 0 0 0 0 0 0 -0.0740 0.8529 -0.3145 C 0 0 0 0 0 0 0.0004 -0.3604 -0.4936 O 0 0 0 0 0 0 1.0081 1.6298 -0.1769 N 0 0 0 0 0 0 2.3898 1.1689 -0.1842 C 0 0 1 0 0 0 2.4335 0.2181 0.3521 H 0 0 0 0 0 0 2.8816 0.9365 -1.6218 C 0 0 0 0 0 0 3.2840 2.1637 0.5413 C 0 0 0 0 0 0 3.2328 3.5405 0.2258 C 0 0 0 0 0 0 4.0623 4.4558 0.9025 C 0 0 0 0 0 0 4.9491 4.0008 1.8969 C 0 0 0 0 0 0 5.0083 2.6298 2.2120 C 0 0 0 0 0 0 4.1794 1.7139 1.5349 C 0 0 0 0 0 0 -5.0721 6.8172 -0.9623 H 0 0 0 0 0 0 -6.3765 7.4748 0.0251 H 0 0 0 0 0 0 -4.9013 6.8927 0.7957 H 0 0 0 0 0 0 -8.1881 5.9783 0.2655 H 0 0 0 0 0 0 -9.1643 3.6729 0.4591 H 0 0 0 0 0 0 -7.6598 1.7344 0.3962 H 0 0 0 0 0 0 -2.8399 -0.1111 -0.0006 H 0 0 0 0 0 0 0.8581 2.6055 0.0228 H 0 0 0 0 0 0 3.9099 0.5741 -1.6252 H 0 0 0 0 0 0 2.2717 0.1900 -2.1319 H 0 0 0 0 0 0 2.8507 1.8528 -2.2116 H 0 0 0 0 0 0 2.5651 3.8989 -0.5441 H 0 0 0 0 0 0 4.0213 5.5071 0.6564 H 0 0 0 0 0 0 5.5861 4.7025 2.4158 H 0 0 0 0 0 0 5.6904 2.2797 2.9734 H 0 0 0 0 0 0 4.2328 0.6639 1.7846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02722942 > 19_S_18_22_21_20 > 22.3531 > 0.000139566 > 1 > 19_S_18_22_21_20 > 19_S_18_22_21_20 > ZINC02722942-1423 $$$$ ZINC02722943 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.6360 11.2691 0.8577 C 0 0 0 0 0 0 -0.3114 11.1208 1.5934 C 0 0 0 0 0 0 0.3595 12.1985 2.0500 C 0 0 0 0 0 0 1.6130 12.0656 2.7467 C 0 0 0 0 0 0 2.1165 10.8391 2.9412 C 0 0 0 0 0 0 1.4610 9.6696 2.4867 N 0 0 0 0 0 0 0.2000 9.7599 1.7825 C 0 0 0 0 0 0 -0.4528 8.7155 1.3386 N 0 0 0 0 0 0 0.1453 7.5068 1.5869 C 0 0 0 0 0 0 1.3228 7.2843 2.2351 C 0 0 0 0 0 0 2.0593 8.4647 2.7370 C 0 0 0 0 0 0 3.1314 8.3240 3.3333 O 0 0 0 0 0 0 1.6819 5.9085 2.3343 C 0 0 0 0 0 0 0.7529 5.0816 1.7560 C 0 0 0 0 0 0 -0.5710 6.0050 1.0664 S 0 0 0 0 0 0 0.7453 3.6093 1.6287 C 0 0 0 0 0 0 1.7554 2.9623 1.8947 O 0 0 0 0 0 0 -0.4039 3.0321 1.2549 N 0 0 0 0 0 0 -0.6358 1.5985 1.1424 C 0 0 2 0 0 0 -0.1194 1.1050 1.9690 H 0 0 0 0 0 0 -0.0668 1.0540 -0.1776 C 0 0 0 0 0 0 -2.1215 1.2913 1.2607 C 0 0 0 0 0 0 -3.0663 1.9958 0.4806 C 0 0 0 0 0 0 -4.4401 1.7072 0.5966 C 0 0 0 0 0 0 -4.8776 0.7119 1.4911 C 0 0 0 0 0 0 -3.9407 0.0031 2.2671 C 0 0 0 0 0 0 -2.5667 0.2909 2.1510 C 0 0 0 0 0 0 -2.4299 10.7421 1.3887 H 0 0 0 0 0 0 -1.9300 12.3149 0.7680 H 0 0 0 0 0 0 -1.5636 10.8539 -0.1484 H 0 0 0 0 0 0 -0.0458 13.1879 1.8936 H 0 0 0 0 0 0 2.1388 12.9399 3.1064 H 0 0 0 0 0 0 3.0554 10.6903 3.4592 H 0 0 0 0 0 0 2.5904 5.5751 2.8159 H 0 0 0 0 0 0 -1.2000 3.6316 1.1096 H 0 0 0 0 0 0 -0.2248 -0.0221 -0.2524 H 0 0 0 0 0 0 1.0071 1.2309 -0.2474 H 0 0 0 0 0 0 -0.5390 1.5197 -1.0427 H 0 0 0 0 0 0 -2.7407 2.7528 -0.2179 H 0 0 0 0 0 0 -5.1586 2.2468 -0.0034 H 0 0 0 0 0 0 -5.9313 0.4897 1.5799 H 0 0 0 0 0 0 -4.2757 -0.7625 2.9520 H 0 0 0 0 0 0 -1.8561 -0.2590 2.7513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02722943 > 19_R_18_22_21_20 > 22.3531 > 0.000106178 > 1 > 19_R_18_22_21_20 > 19_R_18_22_21_20 > ZINC02722943-1424 $$$$ ZINC02722946 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 4.6724 -1.9094 8.6133 C 0 0 0 0 0 0 3.5240 -1.2813 9.3908 C 0 0 0 0 0 0 3.4618 -1.3646 10.7358 C 0 0 0 0 0 0 2.3784 -0.7727 11.4777 C 0 0 0 0 0 0 1.4146 -0.1266 10.8076 C 0 0 0 0 0 0 1.4227 -0.0046 9.3973 N 0 0 0 0 0 0 2.4931 -0.5848 8.6152 C 0 0 0 0 0 0 2.5553 -0.5056 7.3098 N 0 0 0 0 0 0 1.5231 0.1768 6.7186 C 0 0 0 0 0 0 0.4608 0.7663 7.3352 C 0 0 0 0 0 0 0.3902 0.6746 8.8098 C 0 0 0 0 0 0 -0.5508 1.1878 9.4225 O 0 0 0 0 0 0 -0.4494 1.4043 6.4429 C 0 0 0 0 0 0 -0.0671 1.2860 5.1309 C 0 0 0 0 0 0 1.4377 0.3938 4.9908 S 0 0 0 0 0 0 -0.7127 1.8060 3.9074 C 0 0 0 0 0 0 -1.6371 2.6101 3.9909 O 0 0 0 0 0 0 -0.2737 1.3399 2.7319 N 0 0 0 0 0 0 -0.8234 1.7420 1.4438 C 0 0 0 0 0 0 -0.0907 1.0416 0.2911 C 0 0 0 0 0 0 -0.6437 1.4429 -1.0625 C 0 0 0 0 0 0 -1.7020 0.7110 -1.6412 C 0 0 0 0 0 0 -2.2181 1.0870 -2.8966 C 0 0 0 0 0 0 -1.6791 2.1957 -3.5773 C 0 0 0 0 0 0 -0.6239 2.9293 -3.0016 C 0 0 0 0 0 0 -0.1069 2.5543 -1.7462 C 0 0 0 0 0 0 5.2122 -1.1493 8.0471 H 0 0 0 0 0 0 5.3840 -2.4012 9.2766 H 0 0 0 0 0 0 4.2969 -2.6558 7.9120 H 0 0 0 0 0 0 4.2387 -1.8855 11.2769 H 0 0 0 0 0 0 2.3434 -0.8481 12.5562 H 0 0 0 0 0 0 0.5812 0.3341 11.3226 H 0 0 0 0 0 0 -1.3368 1.9195 6.7831 H 0 0 0 0 0 0 0.4797 0.6711 2.7451 H 0 0 0 0 0 0 -0.7419 2.8256 1.3387 H 0 0 0 0 0 0 -1.8880 1.5021 1.4152 H 0 0 0 0 0 0 -0.1690 -0.0414 0.3968 H 0 0 0 0 0 0 0.9737 1.2785 0.3214 H 0 0 0 0 0 0 -2.1245 -0.1389 -1.1248 H 0 0 0 0 0 0 -3.0294 0.5256 -3.3370 H 0 0 0 0 0 0 -2.0762 2.4846 -4.5397 H 0 0 0 0 0 0 -0.2119 3.7816 -3.5224 H 0 0 0 0 0 0 0.7003 3.1255 -1.3106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02722946 > 29.4525 > 6.9309e-05 > 1 > ZINC02722946-1425 $$$$ ZINC02724154 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.2676 -0.1433 0.0435 C 0 0 0 0 0 0 2.8554 0.4037 0.0784 C 0 0 0 0 0 0 1.7650 -0.4586 0.2895 C 0 0 0 0 0 0 0.4561 0.0550 0.3079 C 0 0 0 0 0 0 0.2107 1.4339 0.1310 C 0 0 0 0 0 0 1.3144 2.3067 -0.0694 C 0 0 0 0 0 0 2.6250 1.7791 -0.1070 C 0 0 0 0 0 0 1.1423 3.8077 -0.2286 C 0 0 2 0 0 0 2.1170 4.2586 -0.0354 H 0 0 0 0 0 0 0.2025 4.3294 0.7788 N 0 0 0 0 0 0 -1.2086 4.3475 0.3730 C 0 0 0 0 0 0 -1.8322 2.9713 0.1085 C 0 0 0 0 0 0 -3.0398 2.9339 -0.0984 O 0 0 0 0 0 0 -1.1635 1.8043 0.0978 N 0 0 0 0 0 0 0.5441 4.7265 2.0370 C 0 0 0 0 0 0 -0.2428 5.3320 2.7656 O 0 0 0 0 0 0 1.8773 4.3448 2.4907 C 0 0 0 0 0 0 2.4826 5.0252 3.4842 C 0 0 0 0 0 0 3.8126 4.7377 4.0503 C 0 0 0 0 0 0 4.5833 3.6164 3.6603 C 0 0 0 0 0 0 5.8553 3.3916 4.2226 C 0 0 0 0 0 0 6.3733 4.2850 5.1784 C 0 0 0 0 0 0 5.6161 5.4037 5.5717 C 0 0 0 0 0 0 4.3443 5.6269 5.0093 C 0 0 0 0 0 0 0.8869 4.2851 -1.6647 C 0 0 0 0 0 0 0.5957 3.3847 -2.7178 C 0 0 0 0 0 0 0.3658 3.8635 -4.0226 C 0 0 0 0 0 0 0.4269 5.2428 -4.2908 C 0 0 0 0 0 0 0.7183 6.1454 -3.2524 C 0 0 0 0 0 0 0.9484 5.6691 -1.9469 C 0 0 0 0 0 0 0.2077 5.7003 -5.5452 F 0 0 0 0 0 0 4.5661 -0.3492 -0.9847 H 0 0 0 0 0 0 4.9721 0.5719 0.4693 H 0 0 0 0 0 0 4.3439 -1.0691 0.6145 H 0 0 0 0 0 0 1.9247 -1.5185 0.4278 H 0 0 0 0 0 0 -0.3652 -0.6318 0.4554 H 0 0 0 0 0 0 3.4667 2.4366 -0.2737 H 0 0 0 0 0 0 -1.8547 4.8327 1.1057 H 0 0 0 0 0 0 -1.3377 4.9537 -0.5221 H 0 0 0 0 0 0 -1.8036 1.0311 0.0049 H 0 0 0 0 0 0 2.3778 3.5011 2.0507 H 0 0 0 0 0 0 1.9593 5.8630 3.9273 H 0 0 0 0 0 0 4.2151 2.9074 2.9355 H 0 0 0 0 0 0 6.4338 2.5303 3.9214 H 0 0 0 0 0 0 7.3486 4.1120 5.6103 H 0 0 0 0 0 0 6.0097 6.0918 6.3057 H 0 0 0 0 0 0 3.7759 6.4912 5.3216 H 0 0 0 0 0 0 0.5399 2.3202 -2.5433 H 0 0 0 0 0 0 0.1407 3.1741 -4.8229 H 0 0 0 0 0 0 0.7632 7.2039 -3.4628 H 0 0 0 0 0 0 1.1679 6.3752 -1.1587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02724154 > 8_R_10_6_25_9 > 2.60687 > 9.75557e-05 > 1 > 8_R_10_6_25_9 > 8_R_10_6_25_9 > ZINC02724154-1426 $$$$ ZINC02724165 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.4629 -2.4329 -0.4301 C 0 0 0 0 0 0 3.9643 -2.3419 -0.2303 C 0 0 0 0 0 0 3.3174 -3.1789 0.6949 C 0 0 0 0 0 0 1.9247 -3.0917 0.8648 C 0 0 0 0 0 0 1.1537 -2.1655 0.1288 C 0 0 0 0 0 0 1.8101 -1.3073 -0.7961 C 0 0 0 0 0 0 3.2082 -1.4184 -0.9745 C 0 0 0 0 0 0 1.0803 -0.2491 -1.6084 C 0 0 2 0 0 0 1.8387 0.4804 -1.8953 H 0 0 0 0 0 0 0.0621 0.4453 -0.8052 N 0 0 0 0 0 0 -1.2602 -0.1882 -0.7648 C 0 0 0 0 0 0 -1.3166 -1.5318 -0.0342 C 0 0 0 0 0 0 -2.4260 -1.9881 0.2169 O 0 0 0 0 0 0 -0.2476 -2.2428 0.3615 N 0 0 0 0 0 0 0.2706 1.6157 -0.1456 C 0 0 0 0 0 0 -0.6343 2.2651 0.3772 O 0 0 0 0 0 0 1.6668 2.1657 -0.0560 C 0 0 0 0 0 0 2.6754 1.4770 0.6546 C 0 0 0 0 0 0 3.9783 2.0061 0.7325 C 0 0 0 0 0 0 4.2756 3.2374 0.1178 C 0 0 0 0 0 0 3.2675 3.9443 -0.5655 C 0 0 0 0 0 0 1.9649 3.4132 -0.6453 C 0 0 0 0 0 0 0.5881 -0.7206 -2.9822 C 0 0 0 0 0 0 0.5185 -2.0920 -3.3264 C 0 0 0 0 0 0 0.0519 -2.4853 -4.5962 C 0 0 0 0 0 0 -0.3488 -1.5162 -5.5335 C 0 0 0 0 0 0 -0.2841 -0.1512 -5.2006 C 0 0 0 0 0 0 0.1818 0.2446 -3.9316 C 0 0 0 0 0 0 -0.7954 -1.8960 -6.7530 F 0 0 0 0 0 0 5.6900 -3.0535 -1.2973 H 0 0 0 0 0 0 5.8914 -1.4435 -0.5938 H 0 0 0 0 0 0 5.9510 -2.8698 0.4416 H 0 0 0 0 0 0 3.8824 -3.8977 1.2712 H 0 0 0 0 0 0 1.4507 -3.7585 1.5711 H 0 0 0 0 0 0 3.7124 -0.7761 -1.6829 H 0 0 0 0 0 0 -2.0146 0.4454 -0.2961 H 0 0 0 0 0 0 -1.6429 -0.3385 -1.7731 H 0 0 0 0 0 0 -0.5377 -3.0427 0.9021 H 0 0 0 0 0 0 2.4532 0.5403 1.1467 H 0 0 0 0 0 0 4.7465 1.4706 1.2718 H 0 0 0 0 0 0 5.2735 3.6470 0.1825 H 0 0 0 0 0 0 3.4910 4.8978 -1.0223 H 0 0 0 0 0 0 1.1904 3.9650 -1.1598 H 0 0 0 0 0 0 0.8159 -2.8586 -2.6258 H 0 0 0 0 0 0 -0.0014 -3.5324 -4.8554 H 0 0 0 0 0 0 -0.5947 0.5890 -5.9231 H 0 0 0 0 0 0 0.2232 1.2968 -3.6888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02724165 > 8_R_10_6_23_9 > 9.9043 > 0.000140689 > 1 > 8_R_10_6_23_9 > 8_R_10_6_23_9 > ZINC02724165-1427 $$$$ ZINC02724166 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.6183 6.9413 -4.0782 C 0 0 0 0 0 0 0.5213 6.3746 -3.2008 C 0 0 0 0 0 0 -0.7843 6.2276 -3.7007 C 0 0 0 0 0 0 -1.7954 5.7007 -2.8782 C 0 0 0 0 0 0 -1.5288 5.3225 -1.5443 C 0 0 0 0 0 0 -0.2092 5.4774 -1.0361 C 0 0 0 0 0 0 0.8019 5.9993 -1.8741 C 0 0 0 0 0 0 0.1642 5.1174 0.3928 C 0 0 1 0 0 0 1.1121 5.6225 0.5886 H 0 0 0 0 0 0 -0.8448 5.6483 1.3193 N 0 0 0 0 0 0 -1.9753 4.7621 1.6163 C 0 0 0 0 0 0 -2.8853 4.4296 0.4286 C 0 0 0 0 0 0 -3.9365 3.8505 0.6752 O 0 0 0 0 0 0 -2.6323 4.7475 -0.8526 N 0 0 0 0 0 0 -0.7236 6.9087 1.8123 C 0 0 0 0 0 0 0.3222 7.5549 1.7482 O 0 0 0 0 0 0 -1.9150 7.5602 2.4598 C 0 0 0 0 0 0 -3.1332 7.7123 1.7577 C 0 0 0 0 0 0 -4.2339 8.3419 2.3712 C 0 0 0 0 0 0 -4.1184 8.8415 3.6824 C 0 0 0 0 0 0 -2.8992 8.7210 4.3764 C 0 0 0 0 0 0 -1.7991 8.0896 3.7634 C 0 0 0 0 0 0 0.5481 3.6494 0.6215 C 0 0 0 0 0 0 1.1515 3.2852 1.8466 C 0 0 0 0 0 0 1.5133 1.9471 2.0971 C 0 0 0 0 0 0 1.2777 0.9596 1.1238 C 0 0 0 0 0 0 0.6813 1.3112 -0.1005 C 0 0 0 0 0 0 0.3191 2.6490 -0.3534 C 0 0 0 0 0 0 1.6254 -0.3259 1.3644 F 0 0 0 0 0 0 1.7386 8.0080 -3.8876 H 0 0 0 0 0 0 2.5691 6.4470 -3.8765 H 0 0 0 0 0 0 1.3872 6.8053 -5.1351 H 0 0 0 0 0 0 -1.0159 6.5132 -4.7169 H 0 0 0 0 0 0 -2.7873 5.5871 -3.2916 H 0 0 0 0 0 0 1.8064 6.1213 -1.4939 H 0 0 0 0 0 0 -1.6075 3.8172 2.0132 H 0 0 0 0 0 0 -2.6036 5.1355 2.4242 H 0 0 0 0 0 0 -3.4101 4.4963 -1.4429 H 0 0 0 0 0 0 -3.2273 7.3506 0.7438 H 0 0 0 0 0 0 -5.1653 8.4474 1.8335 H 0 0 0 0 0 0 -4.9618 9.3273 4.1519 H 0 0 0 0 0 0 -2.8058 9.1178 5.3771 H 0 0 0 0 0 0 -0.8610 8.0105 4.2953 H 0 0 0 0 0 0 1.3391 4.0351 2.6021 H 0 0 0 0 0 0 1.9732 1.6728 3.0350 H 0 0 0 0 0 0 0.5032 0.5498 -0.8454 H 0 0 0 0 0 0 -0.1366 2.8894 -1.3027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02724166 > 8_S_10_6_23_9 > 10.5317 > 0.000108214 > 1 > 8_S_10_6_23_9 > 8_S_10_6_23_9 > ZINC02724166-1428 $$$$ ZINC02724167 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 6.8733 5.7246 -4.6231 C 0 0 0 0 0 0 5.5546 6.0180 -3.9381 C 0 0 0 0 0 0 4.4714 6.5326 -4.6716 C 0 0 0 0 0 0 3.2514 6.8011 -4.0265 C 0 0 0 0 0 0 3.0847 6.5527 -2.6467 C 0 0 0 0 0 0 4.1787 6.0259 -1.9057 C 0 0 0 0 0 0 5.4034 5.7681 -2.5617 C 0 0 0 0 0 0 4.0826 5.7064 -0.4226 C 0 0 2 0 0 0 4.9206 5.0411 -0.2055 H 0 0 0 0 0 0 2.8354 4.9806 -0.1499 N 0 0 0 0 0 0 1.6653 5.8056 0.1705 C 0 0 0 0 0 0 1.1763 6.7230 -0.9556 C 0 0 0 0 0 0 0.1046 7.2925 -0.7868 O 0 0 0 0 0 0 1.8183 6.9314 -2.1181 N 0 0 0 0 0 0 2.7926 3.6278 -0.2656 C 0 0 0 0 0 0 3.8032 2.9300 -0.3566 O 0 0 0 0 0 0 1.4471 2.9507 -0.3191 C 0 0 0 0 0 0 0.5828 3.2256 -1.4043 C 0 0 0 0 0 0 -0.6783 2.6082 -1.4938 C 0 0 0 0 0 0 -1.0828 1.6966 -0.5030 C 0 0 0 0 0 0 -0.2246 1.3992 0.5715 C 0 0 0 0 0 0 1.0420 2.0153 0.6718 C 0 0 0 0 0 0 1.9346 1.6591 1.8513 C 0 0 0 0 0 0 4.3709 6.8801 0.5228 C 0 0 0 0 0 0 4.4582 8.2157 0.0623 C 0 0 0 0 0 0 4.7186 9.2653 0.9653 C 0 0 0 0 0 0 4.8975 8.9928 2.3335 C 0 0 0 0 0 0 4.8168 7.6684 2.8002 C 0 0 0 0 0 0 4.5561 6.6175 1.8992 C 0 0 0 0 0 0 5.1482 10.0022 3.1991 F 0 0 0 0 0 0 6.9315 4.6689 -4.8896 H 0 0 0 0 0 0 6.9846 6.3150 -5.5330 H 0 0 0 0 0 0 7.7112 5.9596 -3.9660 H 0 0 0 0 0 0 4.5713 6.7278 -5.7297 H 0 0 0 0 0 0 2.4389 7.2076 -4.6116 H 0 0 0 0 0 0 6.2379 5.3655 -2.0049 H 0 0 0 0 0 0 0.8132 5.2196 0.5136 H 0 0 0 0 0 0 1.8858 6.4386 1.0286 H 0 0 0 0 0 0 1.2646 7.5078 -2.7327 H 0 0 0 0 0 0 0.8892 3.9145 -2.1789 H 0 0 0 0 0 0 -1.3329 2.8303 -2.3243 H 0 0 0 0 0 0 -2.0496 1.2190 -0.5704 H 0 0 0 0 0 0 -0.5470 0.6895 1.3200 H 0 0 0 0 0 0 2.8381 1.1553 1.5055 H 0 0 0 0 0 0 2.2256 2.5537 2.4022 H 0 0 0 0 0 0 1.4283 0.9908 2.5481 H 0 0 0 0 0 0 4.3256 8.4550 -0.9825 H 0 0 0 0 0 0 4.7823 10.2836 0.6113 H 0 0 0 0 0 0 4.9567 7.4639 3.8514 H 0 0 0 0 0 0 4.4976 5.6040 2.2699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02724167 > 8_R_10_6_24_9 > 14.4651 > 9.82388e-05 > 1 > 8_R_10_6_24_9 > 8_R_10_6_24_9 > ZINC02724167-1429 $$$$ ZINC02724168 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.2042 2.0485 0.8738 C 0 0 0 0 0 0 0.7625 2.4840 0.7114 C 0 0 0 0 0 0 0.3894 3.8159 0.9630 C 0 0 0 0 0 0 -0.9506 4.2110 0.8050 C 0 0 0 0 0 0 -1.9414 3.2889 0.4033 C 0 0 0 0 0 0 -1.5643 1.9408 0.1507 C 0 0 0 0 0 0 -0.2133 1.5560 0.3037 C 0 0 0 0 0 0 -2.5667 0.8765 -0.2658 C 0 0 1 0 0 0 -2.0798 -0.0824 -0.0769 H 0 0 0 0 0 0 -3.7627 0.9609 0.5821 N 0 0 0 0 0 0 -4.8301 1.8477 0.1060 C 0 0 0 0 0 0 -4.4701 3.3359 0.0370 C 0 0 0 0 0 0 -5.3833 4.1219 -0.1861 O 0 0 0 0 0 0 -3.2400 3.8443 0.2246 N 0 0 0 0 0 0 -3.8103 0.2947 1.7650 C 0 0 0 0 0 0 -3.0010 -0.5801 2.0752 O 0 0 0 0 0 0 -4.8814 0.6650 2.7586 C 0 0 0 0 0 0 -4.8826 1.9656 3.3141 C 0 0 0 0 0 0 -5.8615 2.3471 4.2500 C 0 0 0 0 0 0 -6.8432 1.4244 4.6512 C 0 0 0 0 0 0 -6.8416 0.1210 4.1212 C 0 0 0 0 0 0 -5.8652 -0.2710 3.1795 C 0 0 0 0 0 0 -5.9043 -1.6920 2.6373 C 0 0 0 0 0 0 -2.8435 0.7876 -1.7724 C 0 0 0 0 0 0 -2.4091 1.7837 -2.6793 C 0 0 0 0 0 0 -2.6900 1.6666 -4.0549 C 0 0 0 0 0 0 -3.4025 0.5546 -4.5388 C 0 0 0 0 0 0 -3.8348 -0.4427 -3.6461 C 0 0 0 0 0 0 -3.5555 -0.3273 -2.2703 C 0 0 0 0 0 0 -3.6706 0.4435 -5.8605 F 0 0 0 0 0 0 2.7114 2.0578 -0.0912 H 0 0 0 0 0 0 2.7422 2.7124 1.5511 H 0 0 0 0 0 0 2.2588 1.0385 1.2813 H 0 0 0 0 0 0 1.1280 4.5413 1.2727 H 0 0 0 0 0 0 -1.2080 5.2432 0.9946 H 0 0 0 0 0 0 0.0799 0.5332 0.1129 H 0 0 0 0 0 0 -5.7487 1.7559 0.6848 H 0 0 0 0 0 0 -5.1412 1.5451 -0.8925 H 0 0 0 0 0 0 -3.2652 4.8521 0.2118 H 0 0 0 0 0 0 -4.1244 2.6789 3.0231 H 0 0 0 0 0 0 -5.8563 3.3455 4.6634 H 0 0 0 0 0 0 -7.5947 1.7137 5.3716 H 0 0 0 0 0 0 -7.5979 -0.5790 4.4467 H 0 0 0 0 0 0 -5.0117 -2.2397 2.9422 H 0 0 0 0 0 0 -6.7715 -2.2381 3.0095 H 0 0 0 0 0 0 -5.9556 -1.6910 1.5484 H 0 0 0 0 0 0 -1.8598 2.6483 -2.3367 H 0 0 0 0 0 0 -2.3593 2.4294 -4.7441 H 0 0 0 0 0 0 -4.3800 -1.2955 -4.0226 H 0 0 0 0 0 0 -3.8920 -1.1008 -1.5946 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02724168 > 8_S_10_6_24_9 > 14.4654 > 6.20508e-05 > 1 > 8_S_10_6_24_9 > 8_S_10_6_24_9 > ZINC02724168-1430 $$$$ ZINC02724187 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.9372 0.7109 1.1793 C 0 0 0 0 0 0 0.6121 1.4095 0.9552 C 0 0 0 0 0 0 0.5480 2.8120 0.8904 C 0 0 0 0 0 0 -0.6893 3.4486 0.6902 C 0 0 0 0 0 0 -1.8795 2.7045 0.5361 C 0 0 0 0 0 0 -1.8116 1.2844 0.5793 C 0 0 0 0 0 0 -0.5656 0.6554 0.8040 C 0 0 0 0 0 0 -3.0243 0.3888 0.3804 C 0 0 2 0 0 0 -2.6304 -0.5773 0.0628 H 0 0 0 0 0 0 -3.9034 0.8931 -0.6857 N 0 0 0 0 0 0 -4.9117 1.8737 -0.2704 C 0 0 0 0 0 0 -4.3539 3.2294 0.1689 C 0 0 0 0 0 0 -5.1521 4.1508 0.2970 O 0 0 0 0 0 0 -3.0583 3.4911 0.4098 N 0 0 0 0 0 0 -3.8481 0.4895 -1.9824 C 0 0 0 0 0 0 -4.6989 0.7871 -2.8193 O 0 0 0 0 0 0 -2.7026 -0.3703 -2.4338 C 0 0 0 0 0 0 -1.3768 0.1193 -2.4284 C 0 0 0 0 0 0 -0.3163 -0.6979 -2.8668 C 0 0 0 0 0 0 -0.5795 -2.0014 -3.3309 C 0 0 0 0 0 0 -1.9016 -2.4828 -3.3665 C 0 0 0 0 0 0 -2.9604 -1.6673 -2.9265 C 0 0 0 0 0 0 -2.1543 -3.7318 -3.8211 F 0 0 0 0 0 0 -3.7553 0.0003 1.6702 C 0 0 0 0 0 0 -4.6838 -1.0645 1.6352 C 0 0 0 0 0 0 -5.3843 -1.4422 2.7967 C 0 0 0 0 0 0 -5.1629 -0.7576 4.0061 C 0 0 0 0 0 0 -4.2407 0.3044 4.0521 C 0 0 0 0 0 0 -3.5396 0.6826 2.8909 C 0 0 0 0 0 0 2.3379 0.3502 0.2317 H 0 0 0 0 0 0 2.6683 1.3851 1.6265 H 0 0 0 0 0 0 1.8149 -0.1419 1.8479 H 0 0 0 0 0 0 1.4430 3.4069 1.0042 H 0 0 0 0 0 0 -0.7127 4.5287 0.6636 H 0 0 0 0 0 0 -0.5086 -0.4231 0.8496 H 0 0 0 0 0 0 -5.5161 1.4799 0.5455 H 0 0 0 0 0 0 -5.6422 2.0815 -1.0535 H 0 0 0 0 0 0 -2.9273 4.4729 0.5970 H 0 0 0 0 0 0 -1.1677 1.1259 -2.0925 H 0 0 0 0 0 0 0.6967 -0.3222 -2.8543 H 0 0 0 0 0 0 0.2280 -2.6323 -3.6718 H 0 0 0 0 0 0 -3.9732 -2.0418 -2.9686 H 0 0 0 0 0 0 -4.8666 -1.5959 0.7122 H 0 0 0 0 0 0 -6.0938 -2.2565 2.7600 H 0 0 0 0 0 0 -5.7013 -1.0456 4.8976 H 0 0 0 0 0 0 -4.0718 0.8323 4.9797 H 0 0 0 0 0 0 -2.8413 1.5045 2.9537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02724187 > 8_R_10_6_24_9 > 3.23491 > 7.66637e-05 > 1 > 8_R_10_6_24_9 > 8_R_10_6_24_9 > ZINC02724187-1431 $$$$ ZINC02724188 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.7935 0.1165 -1.0542 C 0 0 0 0 0 0 -0.4395 0.7697 -0.8693 C 0 0 0 0 0 0 0.7261 -0.0132 -0.8100 C 0 0 0 0 0 0 1.9785 0.6052 -0.6511 C 0 0 0 0 0 0 2.0935 2.0079 -0.5361 C 0 0 0 0 0 0 0.9123 2.7991 -0.5782 C 0 0 0 0 0 0 -0.3397 2.1685 -0.7611 C 0 0 0 0 0 0 0.9204 4.3116 -0.4217 C 0 0 1 0 0 0 -0.0841 4.5811 -0.0933 H 0 0 0 0 0 0 1.8686 4.7453 0.6159 N 0 0 0 0 0 0 3.2494 4.9578 0.1694 C 0 0 0 0 0 0 3.9967 3.6900 -0.2502 C 0 0 0 0 0 0 5.2097 3.7773 -0.4034 O 0 0 0 0 0 0 3.4300 2.4881 -0.4484 N 0 0 0 0 0 0 1.5353 4.9770 1.9130 C 0 0 0 0 0 0 2.2967 5.5045 2.7223 O 0 0 0 0 0 0 0.1703 4.5835 2.4000 C 0 0 0 0 0 0 -0.2272 3.2278 2.4398 C 0 0 0 0 0 0 -1.5076 2.8768 2.9108 C 0 0 0 0 0 0 -2.3888 3.8783 3.3626 C 0 0 0 0 0 0 -1.9864 5.2270 3.3533 C 0 0 0 0 0 0 -0.7084 5.5777 2.8806 C 0 0 0 0 0 0 -2.8303 6.1874 3.7960 F 0 0 0 0 0 0 1.0214 5.0938 -1.7358 C 0 0 0 0 0 0 1.4171 4.4795 -2.9475 C 0 0 0 0 0 0 1.5107 5.2351 -4.1321 C 0 0 0 0 0 0 1.2102 6.6099 -4.1187 C 0 0 0 0 0 0 0.8157 7.2298 -2.9186 C 0 0 0 0 0 0 0.7222 6.4749 -1.7337 C 0 0 0 0 0 0 -2.0821 0.1403 -2.1053 H 0 0 0 0 0 0 -1.7773 -0.9234 -0.7265 H 0 0 0 0 0 0 -2.5569 0.6386 -0.4763 H 0 0 0 0 0 0 0.6681 -1.0888 -0.8974 H 0 0 0 0 0 0 2.8602 -0.0193 -0.6266 H 0 0 0 0 0 0 -1.2399 2.7652 -0.8083 H 0 0 0 0 0 0 3.8661 5.4405 0.9289 H 0 0 0 0 0 0 3.2788 5.6559 -0.6658 H 0 0 0 0 0 0 4.1365 1.7924 -0.6306 H 0 0 0 0 0 0 0.4503 2.4503 2.1135 H 0 0 0 0 0 0 -1.8101 1.8397 2.9328 H 0 0 0 0 0 0 -3.3706 3.6164 3.7285 H 0 0 0 0 0 0 -0.4045 6.6147 2.8881 H 0 0 0 0 0 0 1.6583 3.4271 -2.9856 H 0 0 0 0 0 0 1.8160 4.7586 -5.0527 H 0 0 0 0 0 0 1.2840 7.1886 -5.0282 H 0 0 0 0 0 0 0.5868 8.2858 -2.9070 H 0 0 0 0 0 0 0.4221 6.9646 -0.8182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02724188 > 8_S_10_6_24_9 > 3.22788 > 0.000129798 > 1 > 8_S_10_6_24_9 > 8_S_10_6_24_9 > ZINC02724188-1432 $$$$ ZINC02724201 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.6524 3.8758 4.7298 C 0 0 0 0 0 0 -0.3220 3.4533 3.6500 C 0 0 0 0 0 0 -1.7029 3.6619 3.8161 C 0 0 0 0 0 0 -2.5989 3.2652 2.8075 C 0 0 0 0 0 0 -2.1347 2.6649 1.6172 C 0 0 0 0 0 0 -0.7417 2.4501 1.4508 C 0 0 0 0 0 0 0.1510 2.8460 2.4718 C 0 0 0 0 0 0 -0.1676 1.8206 0.1923 C 0 0 2 0 0 0 0.9084 2.0080 0.2212 H 0 0 0 0 0 0 -0.6931 2.4910 -1.0025 N 0 0 0 0 0 0 -1.9579 1.9727 -1.5443 C 0 0 0 0 0 0 -3.1555 1.8982 -0.5878 C 0 0 0 0 0 0 -4.2166 1.5039 -1.0587 O 0 0 0 0 0 0 -3.1447 2.2495 0.7088 N 0 0 0 0 0 0 -0.0959 3.6228 -1.4583 C 0 0 0 0 0 0 0.7452 4.2443 -0.8059 O 0 0 0 0 0 0 -0.4395 4.1286 -2.8352 C 0 0 0 0 0 0 -0.8329 5.4773 -2.9771 C 0 0 0 0 0 0 -1.1493 6.0035 -4.2421 C 0 0 0 0 0 0 -1.0585 5.1837 -5.3797 C 0 0 0 0 0 0 -0.6418 3.8452 -5.2546 C 0 0 0 0 0 0 -0.3179 3.3010 -3.9848 C 0 0 0 0 0 0 0.1176 2.0008 -3.8129 O 0 0 0 0 0 0 0.1541 1.1395 -4.9417 C 0 0 0 0 0 0 -0.2093 0.2871 0.1328 C 0 0 0 0 0 0 0.3907 -0.3722 -0.9648 C 0 0 0 0 0 0 0.3746 -1.7777 -1.0534 C 0 0 0 0 0 0 -0.2357 -2.5400 -0.0413 C 0 0 0 0 0 0 -0.8273 -1.8960 1.0602 C 0 0 0 0 0 0 -0.8123 -0.4900 1.1507 C 0 0 0 0 0 0 -0.2507 -3.8906 -0.1261 F 0 0 0 0 0 0 0.9175 3.0217 5.3532 H 0 0 0 0 0 0 1.5657 4.2766 4.2888 H 0 0 0 0 0 0 0.2223 4.6475 5.3688 H 0 0 0 0 0 0 -2.0817 4.1227 4.7170 H 0 0 0 0 0 0 -3.6558 3.4276 2.9624 H 0 0 0 0 0 0 1.2134 2.6911 2.3476 H 0 0 0 0 0 0 -2.3251 2.5573 -2.3855 H 0 0 0 0 0 0 -1.7918 0.9778 -1.9554 H 0 0 0 0 0 0 -4.0705 2.1995 1.1041 H 0 0 0 0 0 0 -0.8929 6.1122 -2.1038 H 0 0 0 0 0 0 -1.4559 7.0354 -4.3389 H 0 0 0 0 0 0 -1.2985 5.5853 -6.3536 H 0 0 0 0 0 0 -0.5716 3.2585 -6.1574 H 0 0 0 0 0 0 0.4739 0.1470 -4.6244 H 0 0 0 0 0 0 -0.8315 1.0369 -5.3979 H 0 0 0 0 0 0 0.8663 1.4916 -5.6890 H 0 0 0 0 0 0 0.8633 0.2026 -1.7491 H 0 0 0 0 0 0 0.8305 -2.2761 -1.8959 H 0 0 0 0 0 0 -1.2923 -2.4854 1.8365 H 0 0 0 0 0 0 -1.2720 -0.0232 2.0094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02724201 > 8_R_10_6_25_9 > 14.6327 > 8.68755e-05 > 1 > 8_R_10_6_25_9 > 8_R_10_6_25_9 > ZINC02724201-1433 $$$$ ZINC02724202 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.9235 -1.0709 -1.7756 C 0 0 0 0 0 0 -0.1748 -0.0356 -1.6500 C 0 0 0 0 0 0 0.0058 1.2607 -2.1652 C 0 0 0 0 0 0 -1.0196 2.2155 -2.0425 C 0 0 0 0 0 0 -2.2339 1.8991 -1.3965 C 0 0 0 0 0 0 -2.4179 0.5880 -0.8820 C 0 0 0 0 0 0 -1.3864 -0.3679 -1.0164 C 0 0 0 0 0 0 -3.6871 0.1906 -0.1488 C 0 0 1 0 0 0 -3.4728 -0.7644 0.3236 H 0 0 0 0 0 0 -3.9755 1.1881 0.8940 N 0 0 0 0 0 0 -4.8356 2.3081 0.4944 C 0 0 0 0 0 0 -4.3431 3.1523 -0.6906 C 0 0 0 0 0 0 -5.0325 4.1121 -1.0172 O 0 0 0 0 0 0 -3.2137 2.9311 -1.3882 N 0 0 0 0 0 0 -3.2761 1.2737 2.0573 C 0 0 0 0 0 0 -3.2701 2.2808 2.7675 O 0 0 0 0 0 0 -2.4496 0.0947 2.4992 C 0 0 0 0 0 0 -1.0565 0.2699 2.6460 C 0 0 0 0 0 0 -0.2398 -0.7956 3.0640 C 0 0 0 0 0 0 -0.8175 -2.0432 3.3545 C 0 0 0 0 0 0 -2.2085 -2.2227 3.2355 C 0 0 0 0 0 0 -3.0442 -1.1561 2.8148 C 0 0 0 0 0 0 -4.4139 -1.2776 2.6838 O 0 0 0 0 0 0 -5.0273 -2.5016 3.0625 C 0 0 0 0 0 0 -4.8777 -0.1981 -1.0368 C 0 0 0 0 0 0 -4.8354 -0.0849 -2.4471 C 0 0 0 0 0 0 -5.9471 -0.4610 -3.2266 C 0 0 0 0 0 0 -7.1079 -0.9598 -2.6085 C 0 0 0 0 0 0 -7.1572 -1.0843 -1.2085 C 0 0 0 0 0 0 -6.0468 -0.7087 -0.4277 C 0 0 0 0 0 0 -8.1736 -1.3232 -3.3592 F 0 0 0 0 0 0 0.7207 -1.7351 -2.6160 H 0 0 0 0 0 0 1.8934 -0.5996 -1.9369 H 0 0 0 0 0 0 0.9898 -1.6732 -0.8689 H 0 0 0 0 0 0 0.9284 1.5291 -2.6598 H 0 0 0 0 0 0 -0.8601 3.2022 -2.4532 H 0 0 0 0 0 0 -1.5183 -1.3644 -0.6188 H 0 0 0 0 0 0 -5.0336 2.9986 1.3155 H 0 0 0 0 0 0 -5.8235 1.9289 0.2383 H 0 0 0 0 0 0 -3.0495 3.6743 -2.0490 H 0 0 0 0 0 0 -0.6125 1.2318 2.4293 H 0 0 0 0 0 0 0.8266 -0.6524 3.1666 H 0 0 0 0 0 0 -0.1934 -2.8631 3.6796 H 0 0 0 0 0 0 -2.6089 -3.1947 3.4788 H 0 0 0 0 0 0 -4.8372 -2.7368 4.1107 H 0 0 0 0 0 0 -6.1065 -2.4163 2.9355 H 0 0 0 0 0 0 -4.6874 -3.3277 2.4366 H 0 0 0 0 0 0 -3.9573 0.2921 -2.9504 H 0 0 0 0 0 0 -5.9131 -0.3688 -4.3020 H 0 0 0 0 0 0 -8.0500 -1.4686 -0.7380 H 0 0 0 0 0 0 -6.0969 -0.8087 0.6472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02724202 > 8_S_10_6_25_9 > 13.2682 > 7.95723e-05 > 1 > 8_S_10_6_25_9 > 8_S_10_6_25_9 > ZINC02724202-1434 $$$$ ZINC02724205 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.9351 0.6274 1.0273 C 0 0 0 0 0 0 0.6119 1.3495 0.8797 C 0 0 0 0 0 0 0.5598 2.7539 0.9009 C 0 0 0 0 0 0 -0.6755 3.4118 0.7685 C 0 0 0 0 0 0 -1.8758 2.6878 0.5982 C 0 0 0 0 0 0 -1.8208 1.2674 0.5564 C 0 0 0 0 0 0 -0.5762 0.6154 0.7125 C 0 0 0 0 0 0 -3.0483 0.3984 0.3345 C 0 0 2 0 0 0 -2.6742 -0.5584 -0.0318 H 0 0 0 0 0 0 -3.9306 0.9667 -0.6962 N 0 0 0 0 0 0 -4.9253 1.9353 -0.2237 C 0 0 0 0 0 0 -4.3518 3.2514 0.3079 C 0 0 0 0 0 0 -5.1429 4.1631 0.5200 O 0 0 0 0 0 0 -3.0512 3.4880 0.5486 N 0 0 0 0 0 0 -3.8744 0.6453 -2.0157 C 0 0 0 0 0 0 -4.7091 1.0193 -2.8383 O 0 0 0 0 0 0 -2.7463 -0.2155 -2.5059 C 0 0 0 0 0 0 -1.4199 0.2656 -2.5189 C 0 0 0 0 0 0 -0.3765 -0.5568 -2.9823 C 0 0 0 0 0 0 -0.6543 -1.8559 -3.4497 C 0 0 0 0 0 0 -1.9857 -2.3414 -3.4672 C 0 0 0 0 0 0 -3.0203 -1.5077 -2.9995 C 0 0 0 0 0 0 -2.3499 -3.5927 -3.9125 O 0 0 0 0 0 0 -1.3387 -4.4346 -4.4462 C 0 0 0 0 0 0 -3.7691 -0.0367 1.6163 C 0 0 0 0 0 0 -4.7196 -1.0806 1.5454 C 0 0 0 0 0 0 -5.4076 -1.5021 2.7001 C 0 0 0 0 0 0 -5.1522 -0.8843 3.9375 C 0 0 0 0 0 0 -4.2091 0.1559 4.0195 C 0 0 0 0 0 0 -3.5195 0.5791 2.8662 C 0 0 0 0 0 0 -5.8124 -1.2902 5.0468 F 0 0 0 0 0 0 2.2961 0.3002 0.0520 H 0 0 0 0 0 0 2.6911 1.2743 1.4736 H 0 0 0 0 0 0 1.8254 -0.2500 1.6655 H 0 0 0 0 0 0 1.4630 3.3336 1.0280 H 0 0 0 0 0 0 -0.6892 4.4918 0.8065 H 0 0 0 0 0 0 -0.5280 -0.4643 0.6892 H 0 0 0 0 0 0 -5.5412 1.4968 0.5599 H 0 0 0 0 0 0 -5.6467 2.2058 -0.9960 H 0 0 0 0 0 0 -2.9104 4.4536 0.8019 H 0 0 0 0 0 0 -1.1982 1.2664 -2.1744 H 0 0 0 0 0 0 0.6390 -0.1879 -2.9841 H 0 0 0 0 0 0 0.1710 -2.4573 -3.7982 H 0 0 0 0 0 0 -4.0391 -1.8684 -3.0200 H 0 0 0 0 0 0 -1.7882 -5.3704 -4.7781 H 0 0 0 0 0 0 -0.8538 -3.9775 -5.3099 H 0 0 0 0 0 0 -0.5862 -4.6788 -3.6953 H 0 0 0 0 0 0 -4.9281 -1.5629 0.6010 H 0 0 0 0 0 0 -6.1338 -2.2994 2.6418 H 0 0 0 0 0 0 -4.0178 0.6287 4.9715 H 0 0 0 0 0 0 -2.8034 1.3825 2.9590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02724205 > 8_R_10_6_25_9 > 6.1053 > 7.5198e-05 > 1 > 8_R_10_6_25_9 > 8_R_10_6_25_9 > ZINC02724205-1435 $$$$ ZINC02724206 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.8912 0.2244 -0.8828 C 0 0 0 0 0 0 -0.5122 0.8405 -0.7698 C 0 0 0 0 0 0 0.6335 0.0263 -0.7731 C 0 0 0 0 0 0 1.9088 0.6101 -0.6778 C 0 0 0 0 0 0 2.0670 2.0087 -0.5654 C 0 0 0 0 0 0 0.9072 2.8314 -0.5461 C 0 0 0 0 0 0 -0.3693 2.2358 -0.6644 C 0 0 0 0 0 0 0.9679 4.3422 -0.3882 C 0 0 1 0 0 0 -0.0156 4.6442 -0.0256 H 0 0 0 0 0 0 1.9649 4.7381 0.6183 N 0 0 0 0 0 0 3.3348 4.9167 0.1261 C 0 0 0 0 0 0 4.0244 3.6395 -0.3605 C 0 0 0 0 0 0 5.2273 3.7025 -0.5867 O 0 0 0 0 0 0 3.4179 2.4551 -0.5475 N 0 0 0 0 0 0 1.6874 4.9434 1.9330 C 0 0 0 0 0 0 2.4997 5.4104 2.7301 O 0 0 0 0 0 0 0.3217 4.5945 2.4497 C 0 0 0 0 0 0 -0.1044 3.2513 2.5233 C 0 0 0 0 0 0 -1.3883 2.9450 3.0104 C 0 0 0 0 0 0 -2.2457 3.9756 3.4414 C 0 0 0 0 0 0 -1.8199 5.3267 3.3981 C 0 0 0 0 0 0 -0.5324 5.6191 2.9072 C 0 0 0 0 0 0 -2.5870 6.3958 3.8047 O 0 0 0 0 0 0 -3.8661 6.1297 4.3609 C 0 0 0 0 0 0 1.0509 5.1245 -1.7047 C 0 0 0 0 0 0 0.8039 6.5162 -1.6898 C 0 0 0 0 0 0 0.8788 7.2694 -2.8777 C 0 0 0 0 0 0 1.2013 6.6388 -4.0929 C 0 0 0 0 0 0 1.4498 5.2547 -4.1193 C 0 0 0 0 0 0 1.3752 4.4991 -2.9325 C 0 0 0 0 0 0 1.2721 7.3625 -5.2341 F 0 0 0 0 0 0 -2.2356 0.2599 -1.9167 H 0 0 0 0 0 0 -1.8853 -0.8168 -0.5588 H 0 0 0 0 0 0 -2.6077 0.7646 -0.2631 H 0 0 0 0 0 0 0.5419 -1.0471 -0.8589 H 0 0 0 0 0 0 2.7735 -0.0379 -0.6997 H 0 0 0 0 0 0 -1.2545 2.8563 -0.6606 H 0 0 0 0 0 0 3.9957 5.3546 0.8754 H 0 0 0 0 0 0 3.3554 5.6400 -0.6877 H 0 0 0 0 0 0 4.0956 1.7454 -0.7787 H 0 0 0 0 0 0 0.5517 2.4519 2.2070 H 0 0 0 0 0 0 -1.7140 1.9159 3.0585 H 0 0 0 0 0 0 -3.2225 3.7026 3.8098 H 0 0 0 0 0 0 -0.1979 6.6467 2.8813 H 0 0 0 0 0 0 -4.3318 7.0696 4.6571 H 0 0 0 0 0 0 -4.5242 5.6504 3.6351 H 0 0 0 0 0 0 -3.7916 5.5040 5.2513 H 0 0 0 0 0 0 0.5575 7.0148 -0.7631 H 0 0 0 0 0 0 0.6903 8.3328 -2.8622 H 0 0 0 0 0 0 1.6990 4.7752 -5.0543 H 0 0 0 0 0 0 1.5743 3.4386 -2.9829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02724206 > 8_S_10_6_25_9 > 6.09661 > 0.000112196 > 1 > 8_S_10_6_25_9 > 8_S_10_6_25_9 > ZINC02724206-1436 $$$$ ZINC02724209 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -12.3585 0.4515 0.2849 C 0 0 0 0 0 0 -10.9223 0.2313 -0.1427 C 0 0 0 0 0 0 -10.4314 0.8201 -1.3208 C 0 0 0 0 0 0 -9.0990 0.6006 -1.7119 C 0 0 0 0 0 0 -8.2295 -0.1954 -0.9345 C 0 0 0 0 0 0 -8.7217 -0.7786 0.2654 C 0 0 0 0 0 0 -10.0694 -0.5698 0.6378 C 0 0 0 0 0 0 -7.8566 -1.6157 1.1935 C 0 0 2 0 0 0 -8.3501 -1.5895 2.1660 H 0 0 0 0 0 0 -6.5145 -1.0341 1.3507 N 0 0 0 0 0 0 -5.5204 -1.4403 0.3521 C 0 0 0 0 0 0 -5.7924 -0.9532 -1.0736 C 0 0 0 0 0 0 -4.8918 -1.0883 -1.8938 O 0 0 0 0 0 0 -6.9336 -0.3803 -1.4920 N 0 0 0 0 0 0 -6.1611 -0.1817 2.3487 C 0 0 0 0 0 0 -4.9992 0.1584 2.5668 O 0 0 0 0 0 0 -7.2334 0.3760 3.2422 C 0 0 0 0 0 0 -7.2399 0.0549 4.6149 C 0 0 0 0 0 0 -8.2426 0.5705 5.4591 C 0 0 0 0 0 0 -9.2423 1.4261 4.9553 C 0 0 0 0 0 0 -9.2161 1.7717 3.5815 C 0 0 0 0 0 0 -8.2131 1.2574 2.7369 C 0 0 0 0 0 0 -10.1866 1.8770 5.8509 O 0 0 0 0 0 0 -11.1820 2.7735 5.3799 C 0 0 0 0 0 0 -7.8641 -3.1205 0.8970 C 0 0 0 0 0 0 -8.3636 -3.6453 -0.3191 C 0 0 0 0 0 0 -8.3453 -5.0337 -0.5572 C 0 0 0 0 0 0 -7.8299 -5.9108 0.4141 C 0 0 0 0 0 0 -7.3309 -5.3990 1.6254 C 0 0 0 0 0 0 -7.3479 -4.0111 1.8657 C 0 0 0 0 0 0 -7.8144 -7.2441 0.1841 F 0 0 0 0 0 0 -12.9759 -0.3933 -0.0214 H 0 0 0 0 0 0 -12.4274 0.5525 1.3685 H 0 0 0 0 0 0 -12.7692 1.3567 -0.1635 H 0 0 0 0 0 0 -11.0748 1.4335 -1.9354 H 0 0 0 0 0 0 -8.7522 1.0516 -2.6308 H 0 0 0 0 0 0 -10.4526 -1.0181 1.5438 H 0 0 0 0 0 0 -4.5135 -1.1031 0.6025 H 0 0 0 0 0 0 -5.4286 -2.5250 0.3248 H 0 0 0 0 0 0 -6.8387 -0.0617 -2.4438 H 0 0 0 0 0 0 -6.4749 -0.5908 5.0228 H 0 0 0 0 0 0 -8.2444 0.3125 6.5083 H 0 0 0 0 0 0 -9.9512 2.4332 3.1496 H 0 0 0 0 0 0 -8.2010 1.5439 1.6946 H 0 0 0 0 0 0 -10.7397 3.6929 4.9936 H 0 0 0 0 0 0 -11.8398 3.0462 6.2051 H 0 0 0 0 0 0 -11.7977 2.3143 4.6055 H 0 0 0 0 0 0 -8.7624 -2.9961 -1.0849 H 0 0 0 0 0 0 -8.7256 -5.4311 -1.4866 H 0 0 0 0 0 0 -6.9348 -6.0764 2.3675 H 0 0 0 0 0 0 -6.9586 -3.6324 2.7999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02724209 > 8_R_10_6_25_9 > 10.2355 > 8.70666e-05 > 1 > 8_R_10_6_25_9 > 8_R_10_6_25_9 > ZINC02724209-1437 $$$$ ZINC02724210 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.5003 7.0508 -4.0422 C 0 0 0 0 0 0 0.4376 6.4430 -3.1502 C 0 0 0 0 0 0 -0.8814 6.2968 -3.6141 C 0 0 0 0 0 0 -1.8605 5.7315 -2.7785 C 0 0 0 0 0 0 -1.5481 5.3135 -1.4666 C 0 0 0 0 0 0 -0.2151 5.4676 -0.9946 C 0 0 0 0 0 0 0.7637 6.0283 -1.8458 C 0 0 0 0 0 0 0.2061 5.0667 0.4101 C 0 0 1 0 0 0 1.1548 5.5754 0.5924 H 0 0 0 0 0 0 -0.7789 5.5581 1.3829 N 0 0 0 0 0 0 -1.8910 4.6512 1.6869 C 0 0 0 0 0 0 -2.8316 4.3410 0.5172 C 0 0 0 0 0 0 -3.8652 3.7368 0.7771 O 0 0 0 0 0 0 -2.6227 4.7026 -0.7603 N 0 0 0 0 0 0 -0.6551 6.8043 1.9100 C 0 0 0 0 0 0 0.3838 7.4607 1.8402 O 0 0 0 0 0 0 -1.8346 7.4275 2.6058 C 0 0 0 0 0 0 -1.6887 7.9315 3.9151 C 0 0 0 0 0 0 -2.7751 8.5412 4.5736 C 0 0 0 0 0 0 -4.0267 8.6716 3.9221 C 0 0 0 0 0 0 -4.1587 8.1914 2.6045 C 0 0 0 0 0 0 -3.0731 7.5842 1.9446 C 0 0 0 0 0 0 -5.1407 9.2509 4.4885 O 0 0 0 0 0 0 -5.0368 9.7458 5.8153 C 0 0 0 0 0 0 0.6107 3.5965 0.5806 C 0 0 0 0 0 0 1.2555 3.2006 1.7744 C 0 0 0 0 0 0 1.6374 1.8592 1.9715 C 0 0 0 0 0 0 1.3807 0.8999 0.9754 C 0 0 0 0 0 0 0.7430 1.2833 -0.2182 C 0 0 0 0 0 0 0.3607 2.6245 -0.4177 C 0 0 0 0 0 0 1.7478 -0.3887 1.1648 F 0 0 0 0 0 0 1.6146 8.1123 -3.8210 H 0 0 0 0 0 0 2.4624 6.5619 -3.8859 H 0 0 0 0 0 0 1.2379 6.9459 -5.0953 H 0 0 0 0 0 0 -1.1478 6.6125 -4.6126 H 0 0 0 0 0 0 -2.8636 5.6196 -3.1645 H 0 0 0 0 0 0 1.7782 6.1499 -1.4931 H 0 0 0 0 0 0 -1.5014 3.7001 2.0465 H 0 0 0 0 0 0 -2.4997 4.9951 2.5225 H 0 0 0 0 0 0 -3.4150 4.4592 -1.3344 H 0 0 0 0 0 0 -0.7354 7.8505 4.4184 H 0 0 0 0 0 0 -2.6198 8.9058 5.5772 H 0 0 0 0 0 0 -5.1049 8.2978 2.0939 H 0 0 0 0 0 0 -3.1965 7.2445 0.9265 H 0 0 0 0 0 0 -4.7883 8.9504 6.5192 H 0 0 0 0 0 0 -4.2920 10.5394 5.8874 H 0 0 0 0 0 0 -5.9958 10.1659 6.1185 H 0 0 0 0 0 0 1.4597 3.9285 2.5468 H 0 0 0 0 0 0 2.1291 1.5605 2.8856 H 0 0 0 0 0 0 0.5489 0.5436 -0.9807 H 0 0 0 0 0 0 -0.1266 2.8895 -1.3444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02724210 > 8_S_10_6_25_9 > 10.9437 > 6.86482e-05 > 1 > 8_S_10_6_25_9 > 8_S_10_6_25_9 > ZINC02724210-1438 $$$$ ZINC02724236 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.9863 7.0318 -3.6779 C 0 0 0 0 0 0 -3.2834 5.6699 -3.0856 C 0 0 0 0 0 0 -4.1498 4.7807 -3.7451 C 0 0 0 0 0 0 -4.4142 3.5169 -3.1888 C 0 0 0 0 0 0 -3.8299 3.1190 -1.9665 C 0 0 0 0 0 0 -2.9570 4.0207 -1.2967 C 0 0 0 0 0 0 -2.6900 5.2848 -1.8693 C 0 0 0 0 0 0 -2.2983 3.6890 0.0325 C 0 0 1 0 0 0 -1.9817 4.6451 0.4540 H 0 0 0 0 0 0 -3.2769 3.0868 0.9477 N 0 0 0 0 0 0 -3.4052 1.6269 0.8809 C 0 0 0 0 0 0 -3.9628 1.0765 -0.4358 C 0 0 0 0 0 0 -4.2951 -0.1037 -0.4472 O 0 0 0 0 0 0 -4.1412 1.7904 -1.5603 N 0 0 0 0 0 0 -4.0454 3.8738 1.7459 C 0 0 0 0 0 0 -3.8608 5.0853 1.8755 O 0 0 0 0 0 0 -5.1904 3.2469 2.4860 C 0 0 0 0 0 0 -5.1266 3.0896 3.8886 C 0 0 0 0 0 0 -6.2063 2.5134 4.5858 C 0 0 0 0 0 0 -7.3558 2.0932 3.8896 C 0 0 0 0 0 0 -7.4249 2.2512 2.4923 C 0 0 0 0 0 0 -6.3487 2.8289 1.7915 C 0 0 0 0 0 0 -6.4398 2.9734 0.4475 F 0 0 0 0 0 0 -4.0223 3.4641 4.5788 F 0 0 0 0 0 0 -0.9627 2.9418 -0.0656 C 0 0 0 0 0 0 -0.5189 2.3465 -1.2700 C 0 0 0 0 0 0 0.7090 1.6583 -1.3143 C 0 0 0 0 0 0 1.5060 1.5600 -0.1586 C 0 0 0 0 0 0 1.0749 2.1524 1.0429 C 0 0 0 0 0 0 -0.1528 2.8403 1.0879 C 0 0 0 0 0 0 -2.0466 7.0054 -4.2299 H 0 0 0 0 0 0 -3.7770 7.3456 -4.3600 H 0 0 0 0 0 0 -2.9031 7.7840 -2.8927 H 0 0 0 0 0 0 -4.6115 5.0602 -4.6811 H 0 0 0 0 0 0 -5.0766 2.8493 -3.7206 H 0 0 0 0 0 0 -2.0251 5.9728 -1.3665 H 0 0 0 0 0 0 -2.4321 1.1630 1.0352 H 0 0 0 0 0 0 -4.0024 1.2104 1.6905 H 0 0 0 0 0 0 -4.6023 1.2372 -2.2650 H 0 0 0 0 0 0 -6.1460 2.3932 5.6579 H 0 0 0 0 0 0 -8.1826 1.6507 4.4261 H 0 0 0 0 0 0 -8.3043 1.9319 1.9516 H 0 0 0 0 0 0 -1.1115 2.4059 -2.1711 H 0 0 0 0 0 0 1.0392 1.2048 -2.2378 H 0 0 0 0 0 0 2.4479 1.0317 -0.1943 H 0 0 0 0 0 0 1.6866 2.0796 1.9307 H 0 0 0 0 0 0 -0.4743 3.2914 2.0161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC02724236 > 8_S_10_6_25_9 > 8.27257 > 9.46613e-05 > 1 > 8_S_10_6_25_9 > 8_S_10_6_25_9 > ZINC02724236-1439 $$$$ ZINC02724239 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.0512 -0.8444 -0.4653 C 0 0 0 0 0 0 0.1950 0.0058 -0.3309 C 0 0 0 0 0 0 1.4684 -0.5690 -0.4869 C 0 0 0 0 0 0 2.6188 0.2294 -0.3614 C 0 0 0 0 0 0 2.5227 1.6117 -0.0903 C 0 0 0 0 0 0 1.2343 2.1947 0.0591 C 0 0 0 0 0 0 0.0845 1.3819 -0.0589 C 0 0 0 0 0 0 1.0350 3.6777 0.3264 C 0 0 2 0 0 0 -0.0042 3.8928 0.0687 H 0 0 0 0 0 0 1.8931 4.4713 -0.5628 N 0 0 0 0 0 0 3.2369 4.7763 -0.0583 C 0 0 0 0 0 0 4.1546 3.5650 0.1406 C 0 0 0 0 0 0 5.3400 3.7963 0.3500 O 0 0 0 0 0 0 3.7699 2.2792 0.0695 N 0 0 0 0 0 0 1.4727 4.7835 -1.8164 C 0 0 0 0 0 0 0.3407 4.5329 -2.2330 O 0 0 0 0 0 0 2.4414 5.4483 -2.7494 C 0 0 0 0 0 0 2.4823 6.8588 -2.8212 C 0 0 0 0 0 0 3.3841 7.4990 -3.6923 C 0 0 0 0 0 0 4.2519 6.7367 -4.4963 C 0 0 0 0 0 0 4.2181 5.3311 -4.4262 C 0 0 0 0 0 0 3.3178 4.6822 -3.5577 C 0 0 0 0 0 0 3.3299 2.9526 -3.5046 Cl 0 0 0 0 0 0 1.6716 7.6133 -2.0404 F 0 0 0 0 0 0 1.0772 4.0914 1.8025 C 0 0 0 0 0 0 0.6548 5.3922 2.1579 C 0 0 0 0 0 0 0.6878 5.8147 3.5007 C 0 0 0 0 0 0 1.1419 4.9377 4.5032 C 0 0 0 0 0 0 1.5606 3.6383 4.1612 C 0 0 0 0 0 0 1.5274 3.2153 2.8183 C 0 0 0 0 0 0 -1.4569 -0.7585 -1.4737 H 0 0 0 0 0 0 -0.8341 -1.8950 -0.2705 H 0 0 0 0 0 0 -1.8165 -0.5227 0.2416 H 0 0 0 0 0 0 1.5700 -1.6233 -0.7002 H 0 0 0 0 0 0 3.5855 -0.2390 -0.4769 H 0 0 0 0 0 0 -0.8972 1.8203 0.0519 H 0 0 0 0 0 0 3.1629 5.2842 0.9021 H 0 0 0 0 0 0 3.7798 5.4935 -0.6711 H 0 0 0 0 0 0 4.5637 1.6633 0.1492 H 0 0 0 0 0 0 3.4082 8.5783 -3.7379 H 0 0 0 0 0 0 4.9443 7.2291 -5.1639 H 0 0 0 0 0 0 4.8862 4.7444 -5.0406 H 0 0 0 0 0 0 0.3044 6.0745 1.3961 H 0 0 0 0 0 0 0.3641 6.8120 3.7618 H 0 0 0 0 0 0 1.1679 5.2607 5.5339 H 0 0 0 0 0 0 1.9082 2.9634 4.9301 H 0 0 0 0 0 0 1.8549 2.2130 2.5838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC02724239 > 8_R_10_6_25_9 > 8.58232 > 9.52391e-05 > 1 > 8_R_10_6_25_9 > 8_R_10_6_25_9 > ZINC02724239-1440 $$$$ ZINC02724240 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.0524 7.2788 -3.9703 C 0 0 0 0 0 0 0.7954 6.8418 -3.2473 C 0 0 0 0 0 0 -0.4708 7.1167 -3.7926 C 0 0 0 0 0 0 -1.6314 6.7078 -3.1125 C 0 0 0 0 0 0 -1.5533 6.0300 -1.8765 C 0 0 0 0 0 0 -0.2726 5.7593 -1.3209 C 0 0 0 0 0 0 0.8881 6.1655 -2.0169 C 0 0 0 0 0 0 -0.0939 5.0582 0.0158 C 0 0 1 0 0 0 0.9266 5.2778 0.3367 H 0 0 0 0 0 0 -1.0113 5.6270 1.0115 N 0 0 0 0 0 0 -2.3359 5.0015 1.0993 C 0 0 0 0 0 0 -3.2155 5.1479 -0.1471 C 0 0 0 0 0 0 -4.3944 4.8316 -0.0336 O 0 0 0 0 0 0 -2.8061 5.6248 -1.3351 N 0 0 0 0 0 0 -0.6588 6.7400 1.7065 C 0 0 0 0 0 0 0.4571 7.2571 1.6360 O 0 0 0 0 0 0 -1.6860 7.3858 2.5890 C 0 0 0 0 0 0 -1.7619 7.0200 3.9516 C 0 0 0 0 0 0 -2.7187 7.6170 4.7943 C 0 0 0 0 0 0 -3.6068 8.5816 4.2831 C 0 0 0 0 0 0 -3.5382 8.9472 2.9254 C 0 0 0 0 0 0 -2.5829 8.3552 2.0752 C 0 0 0 0 0 0 -2.5537 8.8345 0.4128 Cl 0 0 0 0 0 0 -0.9316 6.0777 4.4605 F 0 0 0 0 0 0 -0.0742 3.5258 -0.0427 C 0 0 0 0 0 0 0.3355 2.8054 1.1019 C 0 0 0 0 0 0 0.3577 1.3976 1.0928 C 0 0 0 0 0 0 -0.0279 0.6954 -0.0641 C 0 0 0 0 0 0 -0.4333 1.4027 -1.2113 C 0 0 0 0 0 0 -0.4554 2.8108 -1.2027 C 0 0 0 0 0 0 2.4072 8.2273 -3.5662 H 0 0 0 0 0 0 2.8435 6.5377 -3.8525 H 0 0 0 0 0 0 1.8686 7.4072 -5.0374 H 0 0 0 0 0 0 -0.5590 7.6390 -4.7344 H 0 0 0 0 0 0 -2.5918 6.9236 -3.5579 H 0 0 0 0 0 0 1.8639 5.9640 -1.5981 H 0 0 0 0 0 0 -2.9235 5.3432 1.9493 H 0 0 0 0 0 0 -2.2271 3.9352 1.2922 H 0 0 0 0 0 0 -3.5810 5.7068 -1.9741 H 0 0 0 0 0 0 -2.7691 7.3286 5.8344 H 0 0 0 0 0 0 -4.3413 9.0386 4.9305 H 0 0 0 0 0 0 -4.2219 9.6854 2.5306 H 0 0 0 0 0 0 0.6334 3.3345 1.9963 H 0 0 0 0 0 0 0.6711 0.8562 1.9738 H 0 0 0 0 0 0 -0.0115 -0.3849 -0.0724 H 0 0 0 0 0 0 -0.7283 0.8649 -2.1007 H 0 0 0 0 0 0 -0.7713 3.3284 -2.0966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC02724240 > 8_S_10_6_25_9 > 8.58232 > 0.000129107 > 1 > 8_S_10_6_25_9 > 8_S_10_6_25_9 > ZINC02724240-1441 $$$$ ZINC02724567 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.5445 7.1516 -2.8709 C 0 0 0 0 0 0 -1.8255 6.5958 -1.7792 O 0 0 0 0 0 0 -2.2553 6.8705 -0.4957 C 0 0 0 0 0 0 -3.3513 7.7255 -0.2113 C 0 0 0 0 0 0 -3.7480 7.9693 1.1169 C 0 0 0 0 0 0 -3.0650 7.3564 2.1811 C 0 0 0 0 0 0 -1.9777 6.5062 1.9134 C 0 0 0 0 0 0 -1.5535 6.2759 0.5867 C 0 0 0 0 0 0 -0.3838 5.3549 0.3597 C 0 0 0 0 0 0 -0.4829 4.1897 0.7483 O 0 0 0 0 0 0 0.7364 5.8483 -0.2334 N 0 0 0 0 0 0 1.8600 4.9426 -0.4995 C 0 0 0 0 0 0 3.0959 5.1202 0.3953 C 0 0 0 0 0 0 4.0270 4.3412 0.2246 O 0 0 0 0 0 0 3.2320 6.0485 1.3606 N 0 0 0 0 0 0 2.4560 7.1612 1.7907 C 0 0 0 0 0 0 2.7870 7.6814 3.0610 C 0 0 0 0 0 0 2.1291 8.8156 3.5715 C 0 0 0 0 0 0 1.1375 9.4536 2.8082 C 0 0 0 0 0 0 0.8066 8.9554 1.5368 C 0 0 0 0 0 0 1.4556 7.8119 1.0194 C 0 0 0 0 0 0 1.0284 7.2869 -0.3399 C 0 0 1 0 0 0 0.1137 7.8169 -0.5919 H 0 0 0 0 0 0 1.9186 7.6915 -1.5220 C 0 0 0 0 0 0 3.1364 8.3906 -1.3465 C 0 0 0 0 0 0 3.9213 8.7466 -2.4602 C 0 0 0 0 0 0 3.4959 8.4145 -3.7599 C 0 0 0 0 0 0 2.2821 7.7276 -3.9460 C 0 0 0 0 0 0 1.4974 7.3716 -2.8327 C 0 0 0 0 0 0 0.3258 10.8415 3.4295 Cl 0 0 0 0 0 0 -3.5851 6.8242 -2.8725 H 0 0 0 0 0 0 -2.5059 8.2417 -2.8596 H 0 0 0 0 0 0 -2.0933 6.8171 -3.8050 H 0 0 0 0 0 0 -3.9120 8.2091 -0.9963 H 0 0 0 0 0 0 -4.5858 8.6210 1.3191 H 0 0 0 0 0 0 -3.3768 7.5333 3.2008 H 0 0 0 0 0 0 -1.4580 6.0285 2.7325 H 0 0 0 0 0 0 1.5738 3.8913 -0.4441 H 0 0 0 0 0 0 2.1832 5.0630 -1.5323 H 0 0 0 0 0 0 4.0863 5.9017 1.8754 H 0 0 0 0 0 0 3.5529 7.2124 3.6621 H 0 0 0 0 0 0 2.3868 9.1999 4.5476 H 0 0 0 0 0 0 0.0372 9.4544 0.9653 H 0 0 0 0 0 0 3.4888 8.6594 -0.3618 H 0 0 0 0 0 0 4.8528 9.2751 -2.3167 H 0 0 0 0 0 0 4.1004 8.6867 -4.6131 H 0 0 0 0 0 0 1.9537 7.4722 -4.9432 H 0 0 0 0 0 0 0.5677 6.8424 -2.9870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02724567 > 22_R_11_21_24_23 > 11.964 > 5.55025e-05 > 1 > 22_R_11_21_24_23 > 22_R_11_21_24_23 > ZINC02724567-1442 $$$$ ZINC02724568 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.0998 7.1553 4.6487 C 0 0 0 0 0 0 0.4011 7.1642 3.4119 O 0 0 0 0 0 0 0.9541 7.8446 2.3448 C 0 0 0 0 0 0 2.2145 8.4930 2.4079 C 0 0 0 0 0 0 2.7300 9.1742 1.2893 C 0 0 0 0 0 0 1.9925 9.2283 0.0944 C 0 0 0 0 0 0 0.7416 8.5908 0.0185 C 0 0 0 0 0 0 0.2268 7.8814 1.1253 C 0 0 0 0 0 0 -1.1187 7.2191 0.9870 C 0 0 0 0 0 0 -2.0899 7.9334 0.7317 O 0 0 0 0 0 0 -1.2035 5.8681 1.1192 N 0 0 0 0 0 0 -2.5195 5.2245 1.0326 C 0 0 0 0 0 0 -2.7939 4.4197 -0.2467 C 0 0 0 0 0 0 -3.9052 3.9156 -0.3632 O 0 0 0 0 0 0 -1.9209 4.2381 -1.2552 N 0 0 0 0 0 0 -0.5490 4.5582 -1.4564 C 0 0 0 0 0 0 -0.0966 4.4924 -2.7925 C 0 0 0 0 0 0 1.2527 4.7319 -3.1115 C 0 0 0 0 0 0 2.1722 5.0282 -2.0917 C 0 0 0 0 0 0 1.7396 5.0842 -0.7561 C 0 0 0 0 0 0 0.3849 4.8537 -0.4270 C 0 0 0 0 0 0 -0.0398 4.9718 1.0261 C 0 0 2 0 0 0 0.7993 5.4243 1.5478 H 0 0 0 0 0 0 -0.1647 3.6500 1.7949 C 0 0 0 0 0 0 -0.4023 3.6918 3.1875 C 0 0 0 0 0 0 -0.5196 2.5027 3.9319 C 0 0 0 0 0 0 -0.3937 1.2566 3.2908 C 0 0 0 0 0 0 -0.1478 1.2022 1.9062 C 0 0 0 0 0 0 -0.0303 2.3917 1.1615 C 0 0 0 0 0 0 3.8258 5.3258 -2.4766 Cl 0 0 0 0 0 0 0.5176 6.6018 5.3854 H 0 0 0 0 0 0 2.0674 6.6603 4.5559 H 0 0 0 0 0 0 1.2431 8.1656 5.0343 H 0 0 0 0 0 0 2.8110 8.4872 3.3071 H 0 0 0 0 0 0 3.6904 9.6654 1.3517 H 0 0 0 0 0 0 2.3821 9.7617 -0.7612 H 0 0 0 0 0 0 0.1710 8.6400 -0.8986 H 0 0 0 0 0 0 -2.6471 4.5499 1.8778 H 0 0 0 0 0 0 -3.3413 5.9329 1.1469 H 0 0 0 0 0 0 -2.3636 3.7617 -2.0256 H 0 0 0 0 0 0 -0.7842 4.2574 -3.5923 H 0 0 0 0 0 0 1.5850 4.6851 -4.1382 H 0 0 0 0 0 0 2.4585 5.3194 0.0154 H 0 0 0 0 0 0 -0.5026 4.6436 3.6897 H 0 0 0 0 0 0 -0.7079 2.5463 4.9950 H 0 0 0 0 0 0 -0.4854 0.3429 3.8602 H 0 0 0 0 0 0 -0.0498 0.2456 1.4134 H 0 0 0 0 0 0 0.1589 2.3180 0.1009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02724568 > 22_S_11_21_24_23 > 11.9638 > 9.80442e-05 > 1 > 22_S_11_21_24_23 > 22_S_11_21_24_23 > ZINC02724568-1443 $$$$ ZINC02724571 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.8573 9.4727 -6.8053 C 0 0 0 0 0 0 -1.9320 8.7848 -5.9765 O 0 0 0 0 0 0 -2.3193 8.4688 -4.6930 C 0 0 0 0 0 0 -3.5926 8.7660 -4.1468 C 0 0 0 0 0 0 -3.8969 8.4139 -2.8178 C 0 0 0 0 0 0 -2.9407 7.7533 -2.0245 C 0 0 0 0 0 0 -1.6778 7.4246 -2.5652 C 0 0 0 0 0 0 -1.3719 7.8064 -3.8882 C 0 0 0 0 0 0 -0.6329 6.7364 -1.7327 C 0 0 0 0 0 0 0.4463 7.3068 -1.5771 O 0 0 0 0 0 0 -0.9183 5.5301 -1.1761 N 0 0 0 0 0 0 -2.1004 4.7323 -1.5190 C 0 0 0 0 0 0 -3.1443 4.5969 -0.4052 C 0 0 0 0 0 0 -4.2335 4.1276 -0.7126 O 0 0 0 0 0 0 -2.9695 4.9829 0.8709 N 0 0 0 0 0 0 -1.8729 5.4859 1.6270 C 0 0 0 0 0 0 -2.2103 5.9769 2.9078 C 0 0 0 0 0 0 -1.2202 6.4478 3.7887 C 0 0 0 0 0 0 0.1290 6.4239 3.4018 C 0 0 0 0 0 0 0.4819 5.9346 2.1329 C 0 0 0 0 0 0 -0.5048 5.4675 1.2352 C 0 0 0 0 0 0 -0.0499 4.9753 -0.1289 C 0 0 1 0 0 0 0.9569 5.3742 -0.2691 H 0 0 0 0 0 0 0.2038 3.4665 -0.2299 C 0 0 0 0 0 0 -0.2358 2.5586 0.7626 C 0 0 0 0 0 0 0.0083 1.1785 0.6241 C 0 0 0 0 0 0 0.6951 0.6922 -0.5038 C 0 0 0 0 0 0 1.1395 1.5876 -1.4942 C 0 0 0 0 0 0 0.8953 2.9674 -1.3564 C 0 0 0 0 0 0 1.3479 6.9912 4.4808 Cl 0 0 0 0 0 0 -3.1303 10.4398 -6.3809 H 0 0 0 0 0 0 -2.4008 9.6571 -7.7777 H 0 0 0 0 0 0 -3.7592 8.8821 -6.9714 H 0 0 0 0 0 0 -4.3512 9.2717 -4.7241 H 0 0 0 0 0 0 -4.8658 8.6561 -2.4054 H 0 0 0 0 0 0 -3.1793 7.5037 -1.0005 H 0 0 0 0 0 0 -0.3951 7.5869 -4.2960 H 0 0 0 0 0 0 -2.6079 5.0900 -2.4142 H 0 0 0 0 0 0 -1.7981 3.7247 -1.8007 H 0 0 0 0 0 0 -3.8216 4.8614 1.3965 H 0 0 0 0 0 0 -3.2401 5.9941 3.2349 H 0 0 0 0 0 0 -1.4929 6.8218 4.7647 H 0 0 0 0 0 0 1.5250 5.9257 1.8509 H 0 0 0 0 0 0 -0.7668 2.9026 1.6377 H 0 0 0 0 0 0 -0.3325 0.4914 1.3853 H 0 0 0 0 0 0 0.8818 -0.3670 -0.6086 H 0 0 0 0 0 0 1.6686 1.2157 -2.3599 H 0 0 0 0 0 0 1.2413 3.6458 -2.1236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02724571 > 22_R_11_21_24_23 > 5.49961 > 4.38261e-05 > 1 > 22_R_11_21_24_23 > 22_R_11_21_24_23 > ZINC02724571-1444 $$$$ ZINC02724572 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.2280 0.9867 -5.9650 C 0 0 0 0 0 0 6.3642 1.7404 -5.1269 O 0 0 0 0 0 0 5.3514 1.0755 -4.4721 C 0 0 0 0 0 0 5.1399 -0.3243 -4.5399 C 0 0 0 0 0 0 4.0719 -0.9181 -3.8399 C 0 0 0 0 0 0 3.2116 -0.1248 -3.0587 C 0 0 0 0 0 0 3.4274 1.2661 -2.9622 C 0 0 0 0 0 0 4.4833 1.8577 -3.6855 C 0 0 0 0 0 0 2.5275 2.1263 -2.1242 C 0 0 0 0 0 0 1.7564 2.8888 -2.7045 O 0 0 0 0 0 0 2.6018 2.0227 -0.7713 N 0 0 0 0 0 0 1.6245 2.7222 0.0687 C 0 0 0 0 0 0 0.6712 1.8151 0.8521 C 0 0 0 0 0 0 -0.2833 2.3479 1.4061 O 0 0 0 0 0 0 0.7898 0.4810 0.9679 N 0 0 0 0 0 0 1.7895 -0.4731 0.6296 C 0 0 0 0 0 0 1.4076 -1.8210 0.8115 C 0 0 0 0 0 0 2.3141 -2.8710 0.5793 C 0 0 0 0 0 0 3.6270 -2.5839 0.1741 C 0 0 0 0 0 0 4.0248 -1.2488 -0.0041 C 0 0 0 0 0 0 3.1165 -0.1857 0.2052 C 0 0 0 0 0 0 3.6117 1.2273 -0.0563 C 0 0 2 0 0 0 4.4830 1.1251 -0.7045 H 0 0 0 0 0 0 4.2282 1.9298 1.1582 C 0 0 0 0 0 0 4.9994 3.0958 0.9519 C 0 0 0 0 0 0 5.5731 3.7773 2.0422 C 0 0 0 0 0 0 5.3807 3.2989 3.3514 C 0 0 0 0 0 0 4.6144 2.1387 3.5685 C 0 0 0 0 0 0 4.0406 1.4562 2.4785 C 0 0 0 0 0 0 4.7449 -3.8642 -0.1121 Cl 0 0 0 0 0 0 6.6766 0.4969 -6.7687 H 0 0 0 0 0 0 7.9558 1.6550 -6.4250 H 0 0 0 0 0 0 7.7815 0.2381 -5.3965 H 0 0 0 0 0 0 5.7786 -0.9645 -5.1288 H 0 0 0 0 0 0 3.9107 -1.9845 -3.9065 H 0 0 0 0 0 0 2.3869 -0.5864 -2.5334 H 0 0 0 0 0 0 4.6344 2.9269 -3.6359 H 0 0 0 0 0 0 0.9970 3.4085 -0.5018 H 0 0 0 0 0 0 2.1323 3.3709 0.7811 H 0 0 0 0 0 0 -0.0085 0.1009 1.4527 H 0 0 0 0 0 0 0.4076 -2.0674 1.1391 H 0 0 0 0 0 0 2.0062 -3.8969 0.7198 H 0 0 0 0 0 0 5.0379 -1.0464 -0.3210 H 0 0 0 0 0 0 5.1522 3.4762 -0.0482 H 0 0 0 0 0 0 6.1601 4.6691 1.8745 H 0 0 0 0 0 0 5.8193 3.8222 4.1889 H 0 0 0 0 0 0 4.4644 1.7723 4.5739 H 0 0 0 0 0 0 3.4531 0.5718 2.6760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02724572 > 22_S_11_21_24_23 > 4.89877 > 5.2298e-05 > 1 > 22_S_11_21_24_23 > 22_S_11_21_24_23 > ZINC02724572-1445 $$$$ ZINC02724575 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -11.2126 2.6824 5.3986 C 0 0 0 0 0 0 -10.1764 1.8329 5.8691 O 0 0 0 0 0 0 -9.2277 1.4045 4.9673 C 0 0 0 0 0 0 -9.2013 1.7758 3.6001 C 0 0 0 0 0 0 -8.1950 1.2812 2.7476 C 0 0 0 0 0 0 -7.2133 0.3940 3.2383 C 0 0 0 0 0 0 -7.2183 0.0489 4.6050 C 0 0 0 0 0 0 -8.2232 0.5465 5.4574 C 0 0 0 0 0 0 -6.1473 -0.1530 2.3316 C 0 0 0 0 0 0 -4.9894 0.2183 2.5160 O 0 0 0 0 0 0 -6.5067 -1.0257 1.3536 N 0 0 0 0 0 0 -5.5280 -1.4288 0.3389 C 0 0 0 0 0 0 -5.8381 -0.9637 -1.0869 C 0 0 0 0 0 0 -4.9547 -1.0964 -1.9258 O 0 0 0 0 0 0 -6.9951 -0.4086 -1.4874 N 0 0 0 0 0 0 -8.2771 -0.2206 -0.9000 C 0 0 0 0 0 0 -9.1685 0.5666 -1.6626 C 0 0 0 0 0 0 -10.4906 0.7872 -1.2364 C 0 0 0 0 0 0 -10.9459 0.2066 -0.0423 C 0 0 0 0 0 0 -10.0752 -0.5869 0.7225 C 0 0 0 0 0 0 -8.7373 -0.7969 0.3164 C 0 0 0 0 0 0 -7.8452 -1.6233 1.2282 C 0 0 1 0 0 0 -8.3179 -1.6011 2.2112 H 0 0 0 0 0 0 -7.8418 -3.1277 0.9357 C 0 0 0 0 0 0 -8.3406 -3.6607 -0.2767 C 0 0 0 0 0 0 -8.3079 -5.0488 -0.5116 C 0 0 0 0 0 0 -7.7782 -5.9175 0.4606 C 0 0 0 0 0 0 -7.2802 -5.3971 1.6693 C 0 0 0 0 0 0 -7.3122 -4.0093 1.9047 C 0 0 0 0 0 0 -12.5630 0.4747 0.4903 Cl 0 0 0 0 0 0 -10.8141 3.6238 5.0183 H 0 0 0 0 0 0 -11.8856 2.9190 6.2226 H 0 0 0 0 0 0 -11.8032 2.1979 4.6197 H 0 0 0 0 0 0 -9.9396 2.4421 3.1808 H 0 0 0 0 0 0 -8.1818 1.5852 1.7106 H 0 0 0 0 0 0 -6.4525 -0.6029 5.0016 H 0 0 0 0 0 0 -8.2255 0.2697 6.5018 H 0 0 0 0 0 0 -4.5212 -1.0743 0.5645 H 0 0 0 0 0 0 -5.4215 -2.5126 0.3232 H 0 0 0 0 0 0 -6.9224 -0.1049 -2.4463 H 0 0 0 0 0 0 -8.8471 1.0113 -2.5938 H 0 0 0 0 0 0 -11.1589 1.3953 -1.8284 H 0 0 0 0 0 0 -10.4413 -1.0219 1.6415 H 0 0 0 0 0 0 -8.7479 -3.0182 -1.0432 H 0 0 0 0 0 0 -8.6884 -5.4478 -1.4409 H 0 0 0 0 0 0 -7.7528 -6.9824 0.2783 H 0 0 0 0 0 0 -6.8718 -6.0634 2.4157 H 0 0 0 0 0 0 -6.9229 -3.6228 2.8359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02724575 > 22_R_11_21_24_23 > 9.03236 > 7.25169e-05 > 1 > 22_R_11_21_24_23 > 22_R_11_21_24_23 > ZINC02724575-1446 $$$$ ZINC02724576 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.4064 -5.2227 0.7375 C 0 0 0 0 0 0 0.4099 -4.5893 -0.0517 O 0 0 0 0 0 0 0.3289 -3.2150 -0.0155 C 0 0 0 0 0 0 -0.6556 -2.6126 -0.8239 C 0 0 0 0 0 0 -0.8039 -1.2123 -0.8597 C 0 0 0 0 0 0 0.0459 -0.3897 -0.0929 C 0 0 0 0 0 0 1.0105 -0.9870 0.7463 C 0 0 0 0 0 0 1.1602 -2.3872 0.7791 C 0 0 0 0 0 0 -0.1078 1.1040 -0.1480 C 0 0 0 0 0 0 -1.1373 1.5935 0.3137 O 0 0 0 0 0 0 0.8905 1.8432 -0.6995 N 0 0 0 0 0 0 0.8576 3.3057 -0.5983 C 0 0 0 0 0 0 1.9702 3.9254 0.2521 C 0 0 0 0 0 0 1.8661 5.1134 0.5342 O 0 0 0 0 0 0 3.0426 3.2674 0.7256 N 0 0 0 0 0 0 3.6043 1.9772 0.5165 C 0 0 0 0 0 0 4.6885 1.6586 1.3644 C 0 0 0 0 0 0 5.3818 0.4420 1.2321 C 0 0 0 0 0 0 5.0075 -0.4705 0.2334 C 0 0 0 0 0 0 3.9382 -0.1645 -0.6243 C 0 0 0 0 0 0 3.2187 1.0447 -0.4862 C 0 0 0 0 0 0 2.0410 1.2748 -1.4190 C 0 0 2 0 0 0 1.7541 0.2895 -1.7889 H 0 0 0 0 0 0 2.3865 1.9930 -2.7281 C 0 0 0 0 0 0 1.4499 1.9701 -3.7859 C 0 0 0 0 0 0 1.7244 2.6276 -5.0003 C 0 0 0 0 0 0 2.9402 3.3157 -5.1688 C 0 0 0 0 0 0 3.8802 3.3452 -4.1220 C 0 0 0 0 0 0 3.6065 2.6875 -2.9072 C 0 0 0 0 0 0 5.8485 -1.9656 0.0662 Cl 0 0 0 0 0 0 1.3510 -6.3010 0.5891 H 0 0 0 0 0 0 2.4082 -4.9014 0.4488 H 0 0 0 0 0 0 1.2558 -5.0284 1.8002 H 0 0 0 0 0 0 -1.3049 -3.2357 -1.4217 H 0 0 0 0 0 0 -1.5696 -0.7696 -1.4812 H 0 0 0 0 0 0 1.6439 -0.3713 1.3689 H 0 0 0 0 0 0 1.9184 -2.8017 1.4258 H 0 0 0 0 0 0 0.9013 3.7560 -1.5891 H 0 0 0 0 0 0 -0.0833 3.6756 -0.1885 H 0 0 0 0 0 0 3.5804 3.8679 1.3315 H 0 0 0 0 0 0 5.0064 2.3514 2.1306 H 0 0 0 0 0 0 6.2060 0.2109 1.8911 H 0 0 0 0 0 0 3.6607 -0.8810 -1.3843 H 0 0 0 0 0 0 0.5105 1.4486 -3.6687 H 0 0 0 0 0 0 1.0013 2.6059 -5.8030 H 0 0 0 0 0 0 3.1512 3.8219 -6.0999 H 0 0 0 0 0 0 4.8130 3.8755 -4.2502 H 0 0 0 0 0 0 4.3444 2.7320 -2.1199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02724576 > 22_S_11_21_24_23 > 9.03227 > 4.96732e-05 > 1 > 22_S_11_21_24_23 > 22_S_11_21_24_23 > ZINC02724576-1447 $$$$ ZINC02724674 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.3374 4.7539 -3.7717 C 0 0 0 0 0 0 2.1399 5.5816 -2.7663 C 0 0 0 0 0 0 1.4281 5.6221 -1.5364 O 0 0 0 0 0 0 2.0601 6.1599 -0.4319 C 0 0 0 0 0 0 3.2485 6.9296 -0.5215 C 0 0 0 0 0 0 3.8564 7.4533 0.6349 C 0 0 0 0 0 0 3.2934 7.2106 1.8992 C 0 0 0 0 0 0 2.1139 6.4523 2.0024 C 0 0 0 0 0 0 1.4806 5.9455 0.8468 C 0 0 0 0 0 0 0.2207 5.1397 1.0183 C 0 0 0 0 0 0 0.2903 4.0898 1.6596 O 0 0 0 0 0 0 -0.9394 5.6150 0.4914 N 0 0 0 0 0 0 -2.1658 4.8220 0.6373 C 0 0 0 0 0 0 -3.2065 5.3665 1.6272 C 0 0 0 0 0 0 -4.2156 4.6934 1.8047 O 0 0 0 0 0 0 -3.0925 6.5109 2.3267 N 0 0 0 0 0 0 -2.1632 7.5887 2.3325 C 0 0 0 0 0 0 -2.2269 8.4425 3.4556 C 0 0 0 0 0 0 -1.4009 9.5779 3.5479 C 0 0 0 0 0 0 -0.5074 9.8812 2.5082 C 0 0 0 0 0 0 -0.4402 9.0474 1.3796 C 0 0 0 0 0 0 -1.2594 7.9002 1.2811 C 0 0 0 0 0 0 -1.1197 7.0103 0.0586 C 0 0 2 0 0 0 -0.2195 7.3389 -0.4550 H 0 0 0 0 0 0 -2.1651 7.2266 -1.0432 C 0 0 0 0 0 0 -2.0213 6.5284 -2.2628 C 0 0 0 0 0 0 -2.9528 6.7002 -3.3041 C 0 0 0 0 0 0 -4.0380 7.5802 -3.1375 C 0 0 0 0 0 0 -4.1873 8.2885 -1.9305 C 0 0 0 0 0 0 -3.2548 8.1164 -0.8892 C 0 0 0 0 0 0 0.2870 10.9727 2.5933 F 0 0 0 0 0 0 1.1563 3.7478 -3.3925 H 0 0 0 0 0 0 0.3728 5.2141 -3.9825 H 0 0 0 0 0 0 1.8741 4.6635 -4.7162 H 0 0 0 0 0 0 2.2836 6.5906 -3.1554 H 0 0 0 0 0 0 3.1214 5.1259 -2.6241 H 0 0 0 0 0 0 3.7183 7.1364 -1.4707 H 0 0 0 0 0 0 4.7625 8.0361 0.5517 H 0 0 0 0 0 0 3.7659 7.6022 2.7889 H 0 0 0 0 0 0 1.6848 6.2607 2.9762 H 0 0 0 0 0 0 -2.6534 4.7275 -0.3315 H 0 0 0 0 0 0 -1.9661 3.7880 0.9220 H 0 0 0 0 0 0 -3.8535 6.6028 2.9816 H 0 0 0 0 0 0 -2.9141 8.2348 4.2632 H 0 0 0 0 0 0 -1.4534 10.2221 4.4131 H 0 0 0 0 0 0 0.2578 9.2941 0.5928 H 0 0 0 0 0 0 -1.1925 5.8485 -2.3960 H 0 0 0 0 0 0 -2.8359 6.1556 -4.2299 H 0 0 0 0 0 0 -4.7553 7.7124 -3.9347 H 0 0 0 0 0 0 -5.0196 8.9655 -1.8025 H 0 0 0 0 0 0 -3.3953 8.6743 0.0246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02724674 > 23_S_12_22_25_24 > 9.27067 > 8.82816e-05 > 1 > 23_S_12_22_25_24 > 23_S_12_22_25_24 > ZINC02724674-1448 $$$$ ZINC02724675 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.3887 1.9269 4.6968 C 0 0 0 0 0 0 -2.8685 1.7095 5.0153 C 0 0 0 0 0 0 -3.4873 1.1061 3.8873 O 0 0 0 0 0 0 -4.8592 0.9382 3.8948 C 0 0 0 0 0 0 -5.6590 1.1815 5.0417 C 0 0 0 0 0 0 -7.0512 0.9790 5.0067 C 0 0 0 0 0 0 -7.6672 0.5202 3.8304 C 0 0 0 0 0 0 -6.8875 0.2730 2.6868 C 0 0 0 0 0 0 -5.4930 0.4967 2.7008 C 0 0 0 0 0 0 -4.7087 0.1879 1.4514 C 0 0 0 0 0 0 -4.8496 -0.9255 0.9416 O 0 0 0 0 0 0 -3.8717 1.1262 0.9361 N 0 0 0 0 0 0 -3.9655 2.5580 1.2541 C 0 0 0 0 0 0 -4.3068 3.5090 0.0993 C 0 0 0 0 0 0 -4.4272 4.6970 0.3759 O 0 0 0 0 0 0 -4.5069 3.1471 -1.1794 N 0 0 0 0 0 0 -4.3722 1.9309 -1.9012 C 0 0 0 0 0 0 -4.9923 1.9066 -3.1700 C 0 0 0 0 0 0 -4.8719 0.7858 -4.0116 C 0 0 0 0 0 0 -4.1172 -0.3229 -3.5969 C 0 0 0 0 0 0 -3.4885 -0.3092 -2.3407 C 0 0 0 0 0 0 -3.6087 0.8085 -1.4840 C 0 0 0 0 0 0 -2.9293 0.7538 -0.1262 C 0 0 1 0 0 0 -2.6562 -0.2919 0.0351 H 0 0 0 0 0 0 -1.5621 1.4438 -0.0352 C 0 0 0 0 0 0 -1.0363 2.2261 -1.0912 C 0 0 0 0 0 0 0.2234 2.8437 -0.9613 C 0 0 0 0 0 0 0.9721 2.6824 0.2186 C 0 0 0 0 0 0 0.4621 1.9002 1.2700 C 0 0 0 0 0 0 -0.7970 1.2823 1.1420 C 0 0 0 0 0 0 2.1814 3.2770 0.3414 F 0 0 0 0 0 0 -3.9937 -1.3996 -4.4065 F 0 0 0 0 0 0 -1.2682 2.5866 3.8373 H 0 0 0 0 0 0 -0.8715 2.3823 5.5413 H 0 0 0 0 0 0 -0.8938 0.9823 4.4713 H 0 0 0 0 0 0 -3.3345 2.6701 5.2411 H 0 0 0 0 0 0 -2.9660 1.0651 5.8903 H 0 0 0 0 0 0 -5.2285 1.5172 5.9723 H 0 0 0 0 0 0 -7.6460 1.1656 5.8891 H 0 0 0 0 0 0 -8.7344 0.3507 3.8064 H 0 0 0 0 0 0 -7.3621 -0.0939 1.7872 H 0 0 0 0 0 0 -4.7172 2.7746 2.0101 H 0 0 0 0 0 0 -3.0276 2.8881 1.6995 H 0 0 0 0 0 0 -4.8136 3.9342 -1.7300 H 0 0 0 0 0 0 -5.5683 2.7530 -3.5156 H 0 0 0 0 0 0 -5.3521 0.7742 -4.9788 H 0 0 0 0 0 0 -2.9177 -1.1747 -2.0375 H 0 0 0 0 0 0 -1.5872 2.3677 -2.0090 H 0 0 0 0 0 0 0.6205 3.4436 -1.7667 H 0 0 0 0 0 0 1.0407 1.7765 2.1735 H 0 0 0 0 0 0 -1.1799 0.6834 1.9565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02724675 > 23_R_12_22_25_24 > 8.39795 > 9.48155e-05 > 1 > 23_R_12_22_25_24 > 23_R_12_22_25_24 > ZINC02724675-1449 $$$$ ZINC02724723 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.9032 8.9488 -6.0804 C 0 0 0 0 0 0 -2.2537 8.5284 -4.6682 C 0 0 0 0 0 0 -3.5251 8.8245 -4.1363 C 0 0 0 0 0 0 -3.8418 8.4523 -2.8162 C 0 0 0 0 0 0 -2.8922 7.7748 -2.0275 C 0 0 0 0 0 0 -1.6247 7.4479 -2.5618 C 0 0 0 0 0 0 -1.3044 7.8499 -3.8763 C 0 0 0 0 0 0 -0.5906 6.7425 -1.7280 C 0 0 0 0 0 0 0.4971 7.2965 -1.5694 O 0 0 0 0 0 0 -0.8927 5.5378 -1.1765 N 0 0 0 0 0 0 -2.0770 4.7500 -1.5347 C 0 0 0 0 0 0 -3.1316 4.6116 -0.4311 C 0 0 0 0 0 0 -4.2162 4.1388 -0.7489 O 0 0 0 0 0 0 -2.9693 4.9958 0.8472 N 0 0 0 0 0 0 -1.8783 5.4918 1.6157 C 0 0 0 0 0 0 -2.2267 5.9832 2.8936 C 0 0 0 0 0 0 -1.2429 6.4464 3.7857 C 0 0 0 0 0 0 0.1098 6.4140 3.4135 C 0 0 0 0 0 0 0.4736 5.9246 2.1482 C 0 0 0 0 0 0 -0.5062 5.4652 1.2388 C 0 0 0 0 0 0 -0.0399 4.9733 -0.1216 C 0 0 1 0 0 0 0.9715 5.3648 -0.2489 H 0 0 0 0 0 0 0.2033 3.4629 -0.2248 C 0 0 0 0 0 0 -0.2554 2.5549 0.7590 C 0 0 0 0 0 0 -0.0204 1.1735 0.6185 C 0 0 0 0 0 0 0.6763 0.6857 -0.5027 C 0 0 0 0 0 0 1.1398 1.5811 -1.4843 C 0 0 0 0 0 0 0.9046 2.9622 -1.3447 C 0 0 0 0 0 0 1.0597 6.8516 4.2715 F 0 0 0 0 0 0 -1.4536 9.9420 -6.0755 H 0 0 0 0 0 0 -1.1940 8.2528 -6.5293 H 0 0 0 0 0 0 -2.7920 8.9765 -6.7114 H 0 0 0 0 0 0 -4.2579 9.3481 -4.7335 H 0 0 0 0 0 0 -4.8123 8.6928 -2.4066 H 0 0 0 0 0 0 -3.1403 7.5113 -1.0095 H 0 0 0 0 0 0 -0.3225 7.6337 -4.2743 H 0 0 0 0 0 0 -2.5751 5.1182 -2.4309 H 0 0 0 0 0 0 -1.7778 3.7431 -1.8220 H 0 0 0 0 0 0 -3.8273 4.8760 1.3634 H 0 0 0 0 0 0 -3.2598 6.0068 3.2095 H 0 0 0 0 0 0 -1.5206 6.8212 4.7598 H 0 0 0 0 0 0 1.5201 5.9108 1.8805 H 0 0 0 0 0 0 -0.7945 2.9001 1.6286 H 0 0 0 0 0 0 -0.3759 0.4865 1.3730 H 0 0 0 0 0 0 0.8560 -0.3745 -0.6089 H 0 0 0 0 0 0 1.6764 1.2080 -2.3449 H 0 0 0 0 0 0 1.2650 3.6407 -2.1050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02724723 > 21_R_10_20_23_22 > 6.46047 > 8.27923e-05 > 1 > 21_R_10_20_23_22 > 21_R_10_20_23_22 > ZINC02724723-1450 $$$$ ZINC02724724 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 6.4527 1.7749 -5.3329 C 0 0 0 0 0 0 5.3636 1.1124 -4.5151 C 0 0 0 0 0 0 5.2089 -0.2885 -4.5449 C 0 0 0 0 0 0 4.1816 -0.9014 -3.8028 C 0 0 0 0 0 0 3.3128 -0.1163 -3.0211 C 0 0 0 0 0 0 3.4788 1.2852 -2.9628 C 0 0 0 0 0 0 4.4921 1.8964 -3.7312 C 0 0 0 0 0 0 2.5631 2.1357 -2.1290 C 0 0 0 0 0 0 1.8248 2.9280 -2.7129 O 0 0 0 0 0 0 2.5916 2.0000 -0.7767 N 0 0 0 0 0 0 1.5979 2.6963 0.0469 C 0 0 0 0 0 0 0.6121 1.7851 0.7817 C 0 0 0 0 0 0 -0.3710 2.3125 1.2889 O 0 0 0 0 0 0 0.7330 0.4523 0.9030 N 0 0 0 0 0 0 1.7578 -0.4945 0.6253 C 0 0 0 0 0 0 1.3849 -1.8419 0.8296 C 0 0 0 0 0 0 2.3110 -2.8866 0.6595 C 0 0 0 0 0 0 3.6334 -2.5947 0.2931 C 0 0 0 0 0 0 4.0213 -1.2608 0.0889 C 0 0 0 0 0 0 3.0954 -0.2021 0.2374 C 0 0 0 0 0 0 3.5908 1.2078 -0.0429 C 0 0 2 0 0 0 4.4680 1.0926 -0.6810 H 0 0 0 0 0 0 4.1978 1.9262 1.1669 C 0 0 0 0 0 0 4.9916 3.0749 0.9503 C 0 0 0 0 0 0 5.5552 3.7713 2.0365 C 0 0 0 0 0 0 5.3292 3.3254 3.3519 C 0 0 0 0 0 0 4.5388 2.1834 3.5793 C 0 0 0 0 0 0 3.9750 1.4863 2.4934 C 0 0 0 0 0 0 4.5301 -3.5947 0.1333 F 0 0 0 0 0 0 6.0755 2.0290 -6.3238 H 0 0 0 0 0 0 6.7995 2.6902 -4.8525 H 0 0 0 0 0 0 7.3102 1.1118 -5.4513 H 0 0 0 0 0 0 5.8680 -0.8975 -5.1473 H 0 0 0 0 0 0 4.0555 -1.9741 -3.8397 H 0 0 0 0 0 0 2.5158 -0.5941 -2.4693 H 0 0 0 0 0 0 4.5972 2.9726 -3.7149 H 0 0 0 0 0 0 0.9950 3.3999 -0.5290 H 0 0 0 0 0 0 2.0887 3.3265 0.7872 H 0 0 0 0 0 0 -0.0856 0.0676 1.3489 H 0 0 0 0 0 0 0.3771 -2.0923 1.1288 H 0 0 0 0 0 0 2.0133 -3.9126 0.8182 H 0 0 0 0 0 0 5.0431 -1.0584 -0.1978 H 0 0 0 0 0 0 5.1695 3.4303 -0.0548 H 0 0 0 0 0 0 6.1601 4.6494 1.8611 H 0 0 0 0 0 0 5.7601 3.8600 4.1863 H 0 0 0 0 0 0 4.3625 1.8424 4.5894 H 0 0 0 0 0 0 3.3676 0.6170 2.6980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02724724 > 21_S_10_20_23_22 > 5.92397 > 9.21262e-05 > 1 > 21_S_10_20_23_22 > 21_S_10_20_23_22 > ZINC02724724-1451 $$$$ ZINC02724727 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -8.3552 2.0569 -5.0720 C 0 0 0 0 0 0 -7.2287 2.5827 -4.2068 C 0 0 0 0 0 0 -7.0716 2.1123 -2.8875 C 0 0 0 0 0 0 -6.0266 2.6042 -2.0817 C 0 0 0 0 0 0 -5.1166 3.5571 -2.5945 C 0 0 0 0 0 0 -5.2977 4.0468 -3.9056 C 0 0 0 0 0 0 -6.3439 3.5570 -4.7116 C 0 0 0 0 0 0 -4.0064 4.1068 -1.7417 C 0 0 0 0 0 0 -3.9600 5.3251 -1.5721 O 0 0 0 0 0 0 -3.1101 3.2496 -1.1862 N 0 0 0 0 0 0 -2.9966 1.8346 -1.5555 C 0 0 0 0 0 0 -3.4051 0.8370 -0.4659 C 0 0 0 0 0 0 -3.5183 -0.3375 -0.7955 O 0 0 0 0 0 0 -3.6776 1.1550 0.8119 N 0 0 0 0 0 0 -3.5875 2.3424 1.5922 C 0 0 0 0 0 0 -4.2030 2.2673 2.8615 C 0 0 0 0 0 0 -4.1381 3.3441 3.7641 C 0 0 0 0 0 0 -3.4444 4.5118 3.4111 C 0 0 0 0 0 0 -2.8233 4.6012 2.1546 C 0 0 0 0 0 0 -2.8891 3.5299 1.2347 C 0 0 0 0 0 0 -2.2145 3.7084 -0.1155 C 0 0 1 0 0 0 -2.0603 4.7832 -0.2313 H 0 0 0 0 0 0 -0.7766 3.1834 -0.2047 C 0 0 0 0 0 0 0.0173 3.5604 -1.3111 C 0 0 0 0 0 0 1.3389 3.0918 -1.4378 C 0 0 0 0 0 0 1.8809 2.2412 -0.4565 C 0 0 0 0 0 0 1.1004 1.8618 0.6513 C 0 0 0 0 0 0 -0.2214 2.3307 0.7788 C 0 0 0 0 0 0 -3.3734 5.5467 4.2793 F 0 0 0 0 0 0 -9.2508 2.6625 -4.9319 H 0 0 0 0 0 0 -8.0822 2.0855 -6.1273 H 0 0 0 0 0 0 -8.5940 1.0245 -4.8151 H 0 0 0 0 0 0 -7.7551 1.3776 -2.4862 H 0 0 0 0 0 0 -5.9296 2.2484 -1.0663 H 0 0 0 0 0 0 -4.6299 4.8025 -4.2951 H 0 0 0 0 0 0 -6.4663 3.9370 -5.7158 H 0 0 0 0 0 0 -3.5496 1.5878 -2.4611 H 0 0 0 0 0 0 -1.9683 1.6061 -1.8316 H 0 0 0 0 0 0 -3.9988 0.3433 1.3169 H 0 0 0 0 0 0 -4.7323 1.3747 3.1627 H 0 0 0 0 0 0 -4.6135 3.2764 4.7315 H 0 0 0 0 0 0 -2.2966 5.5099 1.9017 H 0 0 0 0 0 0 -0.3887 4.2132 -2.0710 H 0 0 0 0 0 0 1.9377 3.3853 -2.2881 H 0 0 0 0 0 0 2.8950 1.8807 -0.5528 H 0 0 0 0 0 0 1.5163 1.2092 1.4054 H 0 0 0 0 0 0 -0.7972 2.0214 1.6384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02724727 > 21_R_10_20_23_22 > 6.51834 > 5.62495e-05 > 1 > 21_R_10_20_23_22 > 21_R_10_20_23_22 > ZINC02724727-1452 $$$$ ZINC02724728 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.3181 -4.6671 0.2470 C 0 0 0 0 0 0 0.2026 -3.1599 0.1523 C 0 0 0 0 0 0 -0.7823 -2.5756 -0.6698 C 0 0 0 0 0 0 -0.8908 -1.1738 -0.7555 C 0 0 0 0 0 0 -0.0071 -0.3457 -0.0317 C 0 0 0 0 0 0 0.9559 -0.9351 0.8169 C 0 0 0 0 0 0 1.0671 -2.3363 0.9013 C 0 0 0 0 0 0 -0.1310 1.1479 -0.1374 C 0 0 0 0 0 0 -1.1689 1.6683 0.2696 O 0 0 0 0 0 0 0.8967 1.8554 -0.6772 N 0 0 0 0 0 0 0.8725 3.3212 -0.6382 C 0 0 0 0 0 0 1.9515 3.9640 0.2363 C 0 0 0 0 0 0 1.8336 5.1574 0.4893 O 0 0 0 0 0 0 3.0095 3.3208 0.7585 N 0 0 0 0 0 0 3.5913 2.0344 0.5846 C 0 0 0 0 0 0 4.6740 1.7565 1.4487 C 0 0 0 0 0 0 5.3916 0.5509 1.3511 C 0 0 0 0 0 0 5.0416 -0.3928 0.3738 C 0 0 0 0 0 0 3.9701 -0.1311 -0.4951 C 0 0 0 0 0 0 3.2277 1.0684 -0.3952 C 0 0 0 0 0 0 2.0578 1.2511 -1.3490 C 0 0 2 0 0 0 1.7785 0.2472 -1.6716 H 0 0 0 0 0 0 2.4187 1.9024 -2.6884 C 0 0 0 0 0 0 1.5064 1.8028 -3.7629 C 0 0 0 0 0 0 1.7949 2.3998 -5.0050 C 0 0 0 0 0 0 2.9999 3.1040 -5.1844 C 0 0 0 0 0 0 3.9150 3.2108 -4.1206 C 0 0 0 0 0 0 3.6272 2.6137 -2.8781 C 0 0 0 0 0 0 5.7311 -1.5520 0.2716 F 0 0 0 0 0 0 -0.0014 -5.1421 -0.6809 H 0 0 0 0 0 0 1.3483 -4.9675 0.4406 H 0 0 0 0 0 0 -0.3073 -5.0414 1.0578 H 0 0 0 0 0 0 -1.4623 -3.1988 -1.2332 H 0 0 0 0 0 0 -1.6543 -0.7315 -1.3803 H 0 0 0 0 0 0 1.6123 -0.3141 1.4097 H 0 0 0 0 0 0 1.8132 -2.7750 1.5488 H 0 0 0 0 0 0 0.9651 3.7320 -1.6425 H 0 0 0 0 0 0 -0.0822 3.7153 -0.2870 H 0 0 0 0 0 0 3.5237 3.9359 1.3701 H 0 0 0 0 0 0 4.9745 2.4740 2.1989 H 0 0 0 0 0 0 6.2169 0.3502 2.0182 H 0 0 0 0 0 0 3.7139 -0.8735 -1.2370 H 0 0 0 0 0 0 0.5755 1.2684 -3.6371 H 0 0 0 0 0 0 1.0907 2.3192 -5.8207 H 0 0 0 0 0 0 3.2216 3.5638 -6.1369 H 0 0 0 0 0 0 4.8391 3.7540 -4.2570 H 0 0 0 0 0 0 4.3449 2.7173 -2.0777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02724728 > 21_S_10_20_23_22 > 5.96851 > 8.91403e-05 > 1 > 21_S_10_20_23_22 > 21_S_10_20_23_22 > ZINC02724728-1453 $$$$ ZINC02724747 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.5340 7.1454 -2.8795 C 0 0 0 0 0 0 -1.8175 6.5955 -1.7830 O 0 0 0 0 0 0 -2.2575 6.8673 -0.5023 C 0 0 0 0 0 0 -3.3599 7.7163 -0.2254 C 0 0 0 0 0 0 -3.7687 7.9558 1.1000 C 0 0 0 0 0 0 -3.0909 7.3449 2.1686 C 0 0 0 0 0 0 -1.9967 6.5011 1.9083 C 0 0 0 0 0 0 -1.5609 6.2749 0.5846 C 0 0 0 0 0 0 -0.3870 5.3572 0.3656 C 0 0 0 0 0 0 -0.4842 4.1929 0.7573 O 0 0 0 0 0 0 0.7336 5.8512 -0.2260 N 0 0 0 0 0 0 1.8551 4.9443 -0.4965 C 0 0 0 0 0 0 3.0905 5.1141 0.4000 C 0 0 0 0 0 0 4.0183 4.3313 0.2288 O 0 0 0 0 0 0 3.2297 6.0398 1.3673 N 0 0 0 0 0 0 2.4611 7.1577 1.7967 C 0 0 0 0 0 0 2.8007 7.6794 3.0643 C 0 0 0 0 0 0 2.1545 8.8211 3.5729 C 0 0 0 0 0 0 1.1660 9.4645 2.8111 C 0 0 0 0 0 0 0.8243 8.9636 1.5440 C 0 0 0 0 0 0 1.4616 7.8129 1.0275 C 0 0 0 0 0 0 1.0272 7.2897 -0.3304 C 0 0 1 0 0 0 0.1120 7.8216 -0.5770 H 0 0 0 0 0 0 1.9141 7.6945 -1.5152 C 0 0 0 0 0 0 3.1341 8.3906 -1.3427 C 0 0 0 0 0 0 3.9162 8.7467 -2.4585 C 0 0 0 0 0 0 3.4859 8.4174 -3.7572 C 0 0 0 0 0 0 2.2701 7.7332 -3.9403 C 0 0 0 0 0 0 1.4884 7.3772 -2.8250 C 0 0 0 0 0 0 0.5439 10.5634 3.2963 F 0 0 0 0 0 0 -2.5021 8.2357 -2.8694 H 0 0 0 0 0 0 -2.0756 6.8125 -3.8106 H 0 0 0 0 0 0 -3.5725 6.8116 -2.8864 H 0 0 0 0 0 0 -3.9170 8.1981 -1.0141 H 0 0 0 0 0 0 -4.6115 8.6027 1.2965 H 0 0 0 0 0 0 -3.4119 7.5182 3.1860 H 0 0 0 0 0 0 -1.4815 6.0244 2.7307 H 0 0 0 0 0 0 1.5660 3.8935 -0.4468 H 0 0 0 0 0 0 2.1795 5.0689 -1.5284 H 0 0 0 0 0 0 4.0827 5.8875 1.8828 H 0 0 0 0 0 0 3.5656 7.2070 3.6640 H 0 0 0 0 0 0 2.4179 9.2097 4.5455 H 0 0 0 0 0 0 0.0573 9.4696 0.9759 H 0 0 0 0 0 0 3.4905 8.6572 -0.3589 H 0 0 0 0 0 0 4.8492 9.2730 -2.3171 H 0 0 0 0 0 0 4.0882 8.6896 -4.6120 H 0 0 0 0 0 0 1.9381 7.4797 -4.9368 H 0 0 0 0 0 0 0.5574 6.8497 -2.9772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02724747 > 22_R_11_21_24_23 > 11.3957 > 5.86161e-05 > 1 > 22_R_11_21_24_23 > 22_R_11_21_24_23 > ZINC02724747-1454 $$$$ ZINC02724748 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.0898 7.1457 4.6537 C 0 0 0 0 0 0 0.3981 7.1563 3.4130 O 0 0 0 0 0 0 0.9529 7.8451 2.3523 C 0 0 0 0 0 0 2.2104 8.4982 2.4250 C 0 0 0 0 0 0 2.7273 9.1900 1.3136 C 0 0 0 0 0 0 1.9942 9.2496 0.1163 C 0 0 0 0 0 0 0.7467 8.6068 0.0306 C 0 0 0 0 0 0 0.2304 7.8872 1.1300 C 0 0 0 0 0 0 -1.1134 7.2235 0.9826 C 0 0 0 0 0 0 -2.0839 7.9373 0.7235 O 0 0 0 0 0 0 -1.1984 5.8724 1.1132 N 0 0 0 0 0 0 -2.5155 5.2303 1.0314 C 0 0 0 0 0 0 -2.7968 4.4300 -0.2489 C 0 0 0 0 0 0 -3.9105 3.9307 -0.3635 O 0 0 0 0 0 0 -1.9273 4.2471 -1.2600 N 0 0 0 0 0 0 -0.5536 4.5579 -1.4634 C 0 0 0 0 0 0 -0.1038 4.4830 -2.8000 C 0 0 0 0 0 0 1.2473 4.7081 -3.1216 C 0 0 0 0 0 0 2.1706 4.9994 -2.1047 C 0 0 0 0 0 0 1.7405 5.0674 -0.7692 C 0 0 0 0 0 0 0.3842 4.8508 -0.4365 C 0 0 0 0 0 0 -0.0358 4.9749 1.0177 C 0 0 2 0 0 0 0.8059 5.4284 1.5344 H 0 0 0 0 0 0 -0.1602 3.6550 1.7901 C 0 0 0 0 0 0 -0.3936 3.7000 3.1833 C 0 0 0 0 0 0 -0.5106 2.5126 3.9307 C 0 0 0 0 0 0 -0.3889 1.2649 3.2918 C 0 0 0 0 0 0 -0.1476 1.2072 1.9066 C 0 0 0 0 0 0 -0.0304 2.3949 1.1590 C 0 0 0 0 0 0 3.4707 5.2148 -2.4102 F 0 0 0 0 0 0 2.0600 6.6554 4.5646 H 0 0 0 0 0 0 1.2265 8.1552 5.0440 H 0 0 0 0 0 0 0.5059 6.5870 5.3851 H 0 0 0 0 0 0 2.8032 8.4886 3.3266 H 0 0 0 0 0 0 3.6852 9.6851 1.3836 H 0 0 0 0 0 0 2.3847 9.7912 -0.7337 H 0 0 0 0 0 0 0.1793 8.6608 -0.8883 H 0 0 0 0 0 0 -2.6401 4.5534 1.8750 H 0 0 0 0 0 0 -3.3358 5.9394 1.1520 H 0 0 0 0 0 0 -2.3745 3.7747 -2.0303 H 0 0 0 0 0 0 -0.7942 4.2501 -3.5981 H 0 0 0 0 0 0 1.5808 4.6533 -4.1473 H 0 0 0 0 0 0 2.4651 5.2984 -0.0021 H 0 0 0 0 0 0 -0.4912 4.6528 3.6840 H 0 0 0 0 0 0 -0.6956 2.5589 4.9942 H 0 0 0 0 0 0 -0.4804 0.3526 3.8635 H 0 0 0 0 0 0 -0.0529 0.2494 1.4155 H 0 0 0 0 0 0 0.1551 2.3184 0.0980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02724748 > 22_S_11_21_24_23 > 11.3955 > 0.000118553 > 1 > 22_S_11_21_24_23 > 22_S_11_21_24_23 > ZINC02724748-1455 $$$$ ZINC02724751 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.8579 9.4669 -6.8099 C 0 0 0 0 0 0 -1.9328 8.7805 -5.9798 O 0 0 0 0 0 0 -2.3204 8.4661 -4.6961 C 0 0 0 0 0 0 -3.5940 8.7636 -4.1507 C 0 0 0 0 0 0 -3.8986 8.4131 -2.8213 C 0 0 0 0 0 0 -2.9424 7.7540 -2.0268 C 0 0 0 0 0 0 -1.6792 7.4250 -2.5666 C 0 0 0 0 0 0 -1.3730 7.8051 -3.8900 C 0 0 0 0 0 0 -0.6344 6.7383 -1.7328 C 0 0 0 0 0 0 0.4449 7.3089 -1.5782 O 0 0 0 0 0 0 -0.9198 5.5328 -1.1742 N 0 0 0 0 0 0 -2.1011 4.7339 -1.5171 C 0 0 0 0 0 0 -3.1460 4.5997 -0.4040 C 0 0 0 0 0 0 -4.2353 4.1312 -0.7121 O 0 0 0 0 0 0 -2.9718 4.9861 0.8720 N 0 0 0 0 0 0 -1.8753 5.4879 1.6290 C 0 0 0 0 0 0 -2.2133 5.9776 2.9103 C 0 0 0 0 0 0 -1.2231 6.4473 3.7920 C 0 0 0 0 0 0 0.1257 6.4234 3.4055 C 0 0 0 0 0 0 0.4793 5.9358 2.1367 C 0 0 0 0 0 0 -0.5070 5.4698 1.2377 C 0 0 0 0 0 0 -0.0511 4.9791 -0.1267 C 0 0 1 0 0 0 0.9553 5.3795 -0.2659 H 0 0 0 0 0 0 0.2046 3.4707 -0.2285 C 0 0 0 0 0 0 -0.2373 2.5611 0.7614 C 0 0 0 0 0 0 0.0084 1.1814 0.6218 C 0 0 0 0 0 0 0.6989 0.6971 -0.5048 C 0 0 0 0 0 0 1.1454 1.5942 -1.4926 C 0 0 0 0 0 0 0.8997 2.9736 -1.3538 C 0 0 0 0 0 0 1.0817 6.8674 4.2534 F 0 0 0 0 0 0 -2.4012 9.6502 -7.7824 H 0 0 0 0 0 0 -3.7596 8.8758 -6.9755 H 0 0 0 0 0 0 -3.1315 10.4345 -6.3869 H 0 0 0 0 0 0 -4.3525 9.2682 -4.7289 H 0 0 0 0 0 0 -4.8677 8.6555 -2.4096 H 0 0 0 0 0 0 -3.1814 7.5056 -1.0026 H 0 0 0 0 0 0 -0.3960 7.5855 -4.2971 H 0 0 0 0 0 0 -2.6080 5.0901 -2.4133 H 0 0 0 0 0 0 -1.7982 3.7261 -1.7972 H 0 0 0 0 0 0 -3.8245 4.8654 1.3969 H 0 0 0 0 0 0 -3.2431 5.9947 3.2372 H 0 0 0 0 0 0 -1.4929 6.8206 4.7688 H 0 0 0 0 0 0 1.5230 5.9283 1.8581 H 0 0 0 0 0 0 -0.7712 2.9035 1.6353 H 0 0 0 0 0 0 -0.3340 0.4930 1.3810 H 0 0 0 0 0 0 0.8868 -0.3617 -0.6104 H 0 0 0 0 0 0 1.6773 1.2239 -2.3574 H 0 0 0 0 0 0 1.2473 3.6533 -2.1192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02724751 > 22_R_11_21_24_23 > 4.78847 > 9.78143e-05 > 1 > 22_R_11_21_24_23 > 22_R_11_21_24_23 > ZINC02724751-1456 $$$$ ZINC02724752 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.2123 1.0196 -6.0105 C 0 0 0 0 0 0 6.3507 1.7685 -5.1661 O 0 0 0 0 0 0 5.3549 1.0962 -4.4932 C 0 0 0 0 0 0 5.1594 -0.3064 -4.5486 C 0 0 0 0 0 0 4.1076 -0.9079 -3.8309 C 0 0 0 0 0 0 3.2481 -0.1196 -3.0437 C 0 0 0 0 0 0 3.4485 1.2744 -2.9590 C 0 0 0 0 0 0 4.4875 1.8732 -3.7007 C 0 0 0 0 0 0 2.5469 2.1318 -2.1196 C 0 0 0 0 0 0 1.7891 2.9080 -2.6991 O 0 0 0 0 0 0 2.6053 2.0130 -0.7670 N 0 0 0 0 0 0 1.6266 2.7152 0.0693 C 0 0 0 0 0 0 0.6548 1.8097 0.8304 C 0 0 0 0 0 0 -0.3096 2.3437 1.3657 O 0 0 0 0 0 0 0.7681 0.4753 0.9459 N 0 0 0 0 0 0 1.7752 -0.4798 0.6336 C 0 0 0 0 0 0 1.3923 -1.8259 0.8273 C 0 0 0 0 0 0 2.3038 -2.8775 0.6238 C 0 0 0 0 0 0 3.6217 -2.5940 0.2349 C 0 0 0 0 0 0 4.0198 -1.2613 0.0419 C 0 0 0 0 0 0 3.1078 -0.1960 0.2234 C 0 0 0 0 0 0 3.6088 1.2135 -0.0474 C 0 0 2 0 0 0 4.4802 1.1014 -0.6939 H 0 0 0 0 0 0 4.2283 1.9194 1.1634 C 0 0 0 0 0 0 5.0196 3.0705 0.9500 C 0 0 0 0 0 0 5.5955 3.7554 2.0370 C 0 0 0 0 0 0 5.3846 3.2955 3.3500 C 0 0 0 0 0 0 4.5974 2.1508 3.5743 C 0 0 0 0 0 0 4.0214 1.4650 2.4875 C 0 0 0 0 0 0 4.5042 -3.6007 0.0419 F 0 0 0 0 0 0 6.6562 0.5175 -6.8034 H 0 0 0 0 0 0 7.9257 1.6934 -6.4848 H 0 0 0 0 0 0 7.7824 0.2817 -5.4445 H 0 0 0 0 0 0 5.7979 -0.9430 -5.1417 H 0 0 0 0 0 0 3.9578 -1.9765 -3.8889 H 0 0 0 0 0 0 2.4346 -0.5876 -2.5069 H 0 0 0 0 0 0 4.6258 2.9446 -3.6612 H 0 0 0 0 0 0 1.0135 3.4147 -0.5008 H 0 0 0 0 0 0 2.1322 3.3506 0.7951 H 0 0 0 0 0 0 -0.0411 0.0964 1.4135 H 0 0 0 0 0 0 0.3881 -2.0699 1.1437 H 0 0 0 0 0 0 1.9986 -3.9025 0.7743 H 0 0 0 0 0 0 5.0380 -1.0652 -0.2617 H 0 0 0 0 0 0 5.1865 3.4368 -0.0532 H 0 0 0 0 0 0 6.1983 4.6354 1.8639 H 0 0 0 0 0 0 5.8249 3.8214 4.1850 H 0 0 0 0 0 0 4.4329 1.7989 4.5826 H 0 0 0 0 0 0 3.4171 0.5931 2.6901 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02724752 > 22_S_11_21_24_23 > 4.32519 > 5.20603e-05 > 1 > 22_S_11_21_24_23 > 22_S_11_21_24_23 > ZINC02724752-1457 $$$$ ZINC02724755 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -11.1845 2.6850 5.4513 C 0 0 0 0 0 0 -10.1427 1.8365 5.9110 O 0 0 0 0 0 0 -9.2077 1.4021 4.9978 C 0 0 0 0 0 0 -9.2089 1.7538 3.6251 C 0 0 0 0 0 0 -8.2135 1.2560 2.7617 C 0 0 0 0 0 0 -7.2146 0.3851 3.2473 C 0 0 0 0 0 0 -7.1934 0.0589 4.6185 C 0 0 0 0 0 0 -8.1879 0.5589 5.4816 C 0 0 0 0 0 0 -6.1534 -0.1593 2.3330 C 0 0 0 0 0 0 -4.9928 0.2007 2.5230 O 0 0 0 0 0 0 -6.5172 -1.0189 1.3449 N 0 0 0 0 0 0 -5.5357 -1.4250 0.3338 C 0 0 0 0 0 0 -5.8284 -0.9370 -1.0872 C 0 0 0 0 0 0 -4.9346 -1.0539 -1.9173 O 0 0 0 0 0 0 -6.9818 -0.3784 -1.4922 N 0 0 0 0 0 0 -8.2744 -0.2123 -0.9216 C 0 0 0 0 0 0 -9.1662 0.5617 -1.6973 C 0 0 0 0 0 0 -10.4988 0.7586 -1.2930 C 0 0 0 0 0 0 -10.9635 0.1691 -0.1077 C 0 0 0 0 0 0 -10.0915 -0.6073 0.6725 C 0 0 0 0 0 0 -8.7436 -0.7959 0.2883 C 0 0 0 0 0 0 -7.8566 -1.6133 1.2138 C 0 0 1 0 0 0 -8.3380 -1.5819 2.1921 H 0 0 0 0 0 0 -7.8529 -3.1199 0.9339 C 0 0 0 0 0 0 -8.3218 -3.6602 -0.2871 C 0 0 0 0 0 0 -8.2883 -5.0501 -0.5107 C 0 0 0 0 0 0 -7.7867 -5.9133 0.4811 C 0 0 0 0 0 0 -7.3174 -5.3854 1.6982 C 0 0 0 0 0 0 -7.3503 -3.9958 1.9224 C 0 0 0 0 0 0 -12.2447 0.3525 0.2851 F 0 0 0 0 0 0 -10.7898 3.6207 5.0532 H 0 0 0 0 0 0 -11.8406 2.9332 6.2855 H 0 0 0 0 0 0 -11.7917 2.1945 4.6893 H 0 0 0 0 0 0 -9.9599 2.4085 3.2102 H 0 0 0 0 0 0 -8.2201 1.5482 1.7213 H 0 0 0 0 0 0 -6.4141 -0.5794 5.0108 H 0 0 0 0 0 0 -8.1689 0.2969 6.5296 H 0 0 0 0 0 0 -4.5256 -1.0888 0.5718 H 0 0 0 0 0 0 -5.4443 -2.5098 0.3045 H 0 0 0 0 0 0 -6.8979 -0.0588 -2.4450 H 0 0 0 0 0 0 -8.8380 1.0123 -2.6232 H 0 0 0 0 0 0 -11.1704 1.3537 -1.8943 H 0 0 0 0 0 0 -10.4685 -1.0488 1.5837 H 0 0 0 0 0 0 -8.7064 -3.0217 -1.0686 H 0 0 0 0 0 0 -8.6462 -5.4549 -1.4465 H 0 0 0 0 0 0 -7.7605 -6.9795 0.3076 H 0 0 0 0 0 0 -6.9302 -6.0475 2.4595 H 0 0 0 0 0 0 -6.9829 -3.6035 2.8600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02724755 > 22_R_11_21_24_23 > 8.50508 > 5.18832e-05 > 1 > 22_R_11_21_24_23 > 22_R_11_21_24_23 > ZINC02724755-1458 $$$$ ZINC02724756 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.3507 -5.2415 0.7275 C 0 0 0 0 0 0 0.3571 -4.5977 -0.0566 O 0 0 0 0 0 0 0.2942 -3.2222 -0.0246 C 0 0 0 0 0 0 -0.6991 -2.6109 -0.8149 C 0 0 0 0 0 0 -0.8325 -1.2092 -0.8513 C 0 0 0 0 0 0 0.0418 -0.3937 -0.1046 C 0 0 0 0 0 0 1.0176 -0.9998 0.7154 C 0 0 0 0 0 0 1.1517 -2.4016 0.7495 C 0 0 0 0 0 0 -0.1038 1.1012 -0.1557 C 0 0 0 0 0 0 -1.1379 1.5924 0.2940 O 0 0 0 0 0 0 0.9030 1.8401 -0.6921 N 0 0 0 0 0 0 0.8658 3.3028 -0.5947 C 0 0 0 0 0 0 1.9596 3.9228 0.2783 C 0 0 0 0 0 0 1.8402 5.1061 0.5739 O 0 0 0 0 0 0 3.0318 3.2691 0.7573 N 0 0 0 0 0 0 3.6149 1.9912 0.5319 C 0 0 0 0 0 0 4.7092 1.6859 1.3719 C 0 0 0 0 0 0 5.4273 0.4858 1.2232 C 0 0 0 0 0 0 5.0670 -0.4237 0.2175 C 0 0 0 0 0 0 3.9850 -0.1335 -0.6290 C 0 0 0 0 0 0 3.2414 1.0597 -0.4769 C 0 0 0 0 0 0 2.0578 1.2740 -1.4067 C 0 0 2 0 0 0 1.7796 0.2830 -1.7679 H 0 0 0 0 0 0 2.3952 1.9844 -2.7219 C 0 0 0 0 0 0 1.4658 1.9287 -3.7849 C 0 0 0 0 0 0 1.7327 2.5797 -5.0045 C 0 0 0 0 0 0 2.9330 3.2945 -5.1727 C 0 0 0 0 0 0 3.8651 3.3577 -4.1203 C 0 0 0 0 0 0 3.5990 2.7065 -2.9004 C 0 0 0 0 0 0 5.7554 -1.5783 0.0678 F 0 0 0 0 0 0 1.2749 -6.3200 0.5893 H 0 0 0 0 0 0 2.3547 -4.9404 0.4253 H 0 0 0 0 0 0 1.2150 -5.0355 1.7901 H 0 0 0 0 0 0 -1.3681 -3.2281 -1.3970 H 0 0 0 0 0 0 -1.6070 -0.7596 -1.4569 H 0 0 0 0 0 0 1.6692 -0.3903 1.3252 H 0 0 0 0 0 0 1.9178 -2.8232 1.3821 H 0 0 0 0 0 0 0.9300 3.7531 -1.5842 H 0 0 0 0 0 0 -0.0839 3.6727 -0.2056 H 0 0 0 0 0 0 3.5554 3.8672 1.3780 H 0 0 0 0 0 0 5.0178 2.3775 2.1429 H 0 0 0 0 0 0 6.2612 0.2636 1.8727 H 0 0 0 0 0 0 3.7216 -0.8494 -1.3942 H 0 0 0 0 0 0 0.5382 1.3866 -3.6678 H 0 0 0 0 0 0 1.0155 2.5324 -5.8114 H 0 0 0 0 0 0 3.1380 3.7957 -6.1079 H 0 0 0 0 0 0 4.7857 3.9089 -4.2482 H 0 0 0 0 0 0 4.3299 2.7774 -2.1084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02724756 > 22_S_11_21_24_23 > 8.50495 > 5.69187e-05 > 1 > 22_S_11_21_24_23 > 22_S_11_21_24_23 > ZINC02724756-1459 $$$$ ZINC02724759 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -9.5135 1.8154 -7.0245 C 0 0 0 0 0 0 -8.3184 2.5498 -6.4143 C 0 0 0 0 0 0 -8.1420 2.0869 -5.0835 O 0 0 0 0 0 0 -7.1095 2.6141 -4.3391 C 0 0 0 0 0 0 -6.9656 2.1347 -3.0225 C 0 0 0 0 0 0 -5.9394 2.6152 -2.1866 C 0 0 0 0 0 0 -5.0206 3.5752 -2.6661 C 0 0 0 0 0 0 -5.1769 4.0790 -3.9742 C 0 0 0 0 0 0 -6.2058 3.5992 -4.8089 C 0 0 0 0 0 0 -3.9321 4.1205 -1.7821 C 0 0 0 0 0 0 -3.8901 5.3381 -1.6082 O 0 0 0 0 0 0 -3.0509 3.2614 -1.2058 N 0 0 0 0 0 0 -2.9229 1.8494 -1.5813 C 0 0 0 0 0 0 -3.3582 0.8428 -0.5107 C 0 0 0 0 0 0 -3.4555 -0.3298 -0.8515 O 0 0 0 0 0 0 -3.6699 1.1511 0.7604 N 0 0 0 0 0 0 -3.6070 2.3336 1.5508 C 0 0 0 0 0 0 -4.2599 2.2482 2.8007 C 0 0 0 0 0 0 -4.2253 3.3191 3.7120 C 0 0 0 0 0 0 -3.5246 4.4910 3.3877 C 0 0 0 0 0 0 -2.8666 4.5906 2.1508 C 0 0 0 0 0 0 -2.9019 3.5254 1.2222 C 0 0 0 0 0 0 -2.1883 3.7151 -0.1063 C 0 0 1 0 0 0 -2.0337 4.7911 -0.2098 H 0 0 0 0 0 0 -0.7470 3.1942 -0.1570 C 0 0 0 0 0 0 0.0786 3.5828 -1.2358 C 0 0 0 0 0 0 1.4046 3.1181 -1.3271 C 0 0 0 0 0 0 1.9190 2.2599 -0.3377 C 0 0 0 0 0 0 1.1067 1.8690 0.7429 C 0 0 0 0 0 0 -0.2194 2.3339 0.8350 C 0 0 0 0 0 0 -3.4826 5.5203 4.2643 F 0 0 0 0 0 0 -9.3444 0.7385 -7.0355 H 0 0 0 0 0 0 -10.4213 2.0060 -6.4518 H 0 0 0 0 0 0 -9.6890 2.1387 -8.0505 H 0 0 0 0 0 0 -8.5057 3.6247 -6.4220 H 0 0 0 0 0 0 -7.4246 2.3525 -7.0082 H 0 0 0 0 0 0 -7.6575 1.3931 -2.6504 H 0 0 0 0 0 0 -5.8660 2.2448 -1.1745 H 0 0 0 0 0 0 -4.5025 4.8403 -4.3405 H 0 0 0 0 0 0 -6.2830 4.0083 -5.8045 H 0 0 0 0 0 0 -3.4499 1.6074 -2.5036 H 0 0 0 0 0 0 -1.8865 1.6260 -1.8303 H 0 0 0 0 0 0 -4.0026 0.3348 1.2505 H 0 0 0 0 0 0 -4.7953 1.3521 3.0801 H 0 0 0 0 0 0 -4.7291 3.2435 4.6642 H 0 0 0 0 0 0 -2.3352 5.5025 1.9200 H 0 0 0 0 0 0 -0.3058 4.2416 -2.0017 H 0 0 0 0 0 0 2.0280 3.4205 -2.1564 H 0 0 0 0 0 0 2.9364 1.9024 -0.4068 H 0 0 0 0 0 0 1.5014 1.2104 1.5033 H 0 0 0 0 0 0 -0.8198 2.0156 1.6742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02724759 > 23_R_12_22_25_24 > 7.26468 > 6.09544e-05 > 1 > 23_R_12_22_25_24 > 23_R_12_22_25_24 > ZINC02724759-1460 $$$$ ZINC02724760 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.1334 12.0096 -0.5817 C 0 0 0 0 0 0 6.0687 10.5260 -0.9485 C 0 0 0 0 0 0 5.5581 9.8118 0.1678 O 0 0 0 0 0 0 5.4234 8.4448 0.0639 C 0 0 0 0 0 0 5.7495 7.6950 -1.0934 C 0 0 0 0 0 0 5.5844 6.2962 -1.1055 C 0 0 0 0 0 0 5.1116 5.6211 0.0402 C 0 0 0 0 0 0 4.7568 6.3683 1.1817 C 0 0 0 0 0 0 4.9201 7.7672 1.1920 C 0 0 0 0 0 0 4.9416 4.1280 0.0416 C 0 0 0 0 0 0 3.7988 3.6808 0.1247 O 0 0 0 0 0 0 6.0472 3.3424 -0.0474 N 0 0 0 0 0 0 5.9003 1.8944 -0.2266 C 0 0 0 0 0 0 6.3947 1.3535 -1.5705 C 0 0 0 0 0 0 6.0919 0.2016 -1.8589 O 0 0 0 0 0 0 7.1216 2.0460 -2.4640 N 0 0 0 0 0 0 7.7975 3.2978 -2.4577 C 0 0 0 0 0 0 8.3503 3.6757 -3.7018 C 0 0 0 0 0 0 9.1025 4.8566 -3.8346 C 0 0 0 0 0 0 9.3247 5.6728 -2.7153 C 0 0 0 0 0 0 8.7864 5.3094 -1.4703 C 0 0 0 0 0 0 8.0107 4.1355 -1.3274 C 0 0 0 0 0 0 7.4285 3.8403 0.0456 C 0 0 2 0 0 0 7.4091 4.7953 0.5724 H 0 0 0 0 0 0 8.3358 3.0142 0.9635 C 0 0 0 0 0 0 8.0523 2.9756 2.3473 C 0 0 0 0 0 0 8.8541 2.2173 3.2217 C 0 0 0 0 0 0 9.9482 1.4885 2.7198 C 0 0 0 0 0 0 10.2389 1.5189 1.3433 C 0 0 0 0 0 0 9.4377 2.2773 0.4681 C 0 0 0 0 0 0 10.0496 6.8083 -2.8360 F 0 0 0 0 0 0 5.1441 12.3918 -0.3294 H 0 0 0 0 0 0 6.7838 12.1702 0.2782 H 0 0 0 0 0 0 6.5207 12.6009 -1.4113 H 0 0 0 0 0 0 7.0668 10.1683 -1.2063 H 0 0 0 0 0 0 5.4207 10.3908 -1.8159 H 0 0 0 0 0 0 6.1239 8.1695 -1.9875 H 0 0 0 0 0 0 5.8226 5.7424 -2.0024 H 0 0 0 0 0 0 4.3607 5.8680 2.0543 H 0 0 0 0 0 0 4.6539 8.3314 2.0741 H 0 0 0 0 0 0 6.4216 1.3570 0.5644 H 0 0 0 0 0 0 4.8662 1.5624 -0.1238 H 0 0 0 0 0 0 7.2449 1.5052 -3.3062 H 0 0 0 0 0 0 8.2084 3.0556 -4.5755 H 0 0 0 0 0 0 9.5187 5.1351 -4.7916 H 0 0 0 0 0 0 8.9658 5.9542 -0.6222 H 0 0 0 0 0 0 7.2127 3.5273 2.7455 H 0 0 0 0 0 0 8.6289 2.1929 4.2784 H 0 0 0 0 0 0 10.5632 0.9051 3.3900 H 0 0 0 0 0 0 11.0773 0.9571 0.9571 H 0 0 0 0 0 0 9.6810 2.2769 -0.5841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02724760 > 23_S_12_22_25_24 > 6.77053 > 5.32892e-05 > 1 > 23_S_12_22_25_24 > 23_S_12_22_25_24 > ZINC02724760-1461 $$$$ ZINC02724781 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 7.0835 0.5874 4.9184 C 0 0 0 0 0 0 5.9068 1.0710 4.0902 C 0 0 0 0 0 0 6.0847 1.3151 2.7122 C 0 0 0 0 0 0 5.0061 1.7544 1.9220 C 0 0 0 0 0 0 3.7360 1.9481 2.5050 C 0 0 0 0 0 0 3.5645 1.7351 3.8876 C 0 0 0 0 0 0 4.6392 1.2852 4.6825 C 0 0 0 0 0 0 4.4130 1.0329 6.1621 C 0 0 0 0 0 0 2.5666 2.3747 1.6669 C 0 0 0 0 0 0 2.1655 3.5331 1.7723 O 0 0 0 0 0 0 2.0054 1.4558 0.8373 N 0 0 0 0 0 0 0.8443 1.8370 0.0255 C 0 0 0 0 0 0 -0.4997 1.2263 0.4497 C 0 0 0 0 0 0 -1.4948 1.5769 -0.1743 O 0 0 0 0 0 0 -0.6750 0.3530 1.4591 N 0 0 0 0 0 0 0.1998 -0.3602 2.3261 C 0 0 0 0 0 0 -0.4057 -0.9304 3.4674 C 0 0 0 0 0 0 0.3426 -1.7072 4.3710 C 0 0 0 0 0 0 1.7078 -1.9358 4.1355 C 0 0 0 0 0 0 2.3212 -1.3870 2.9973 C 0 0 0 0 0 0 1.5811 -0.5963 2.0892 C 0 0 0 0 0 0 2.3051 0.0158 0.9025 C 0 0 1 0 0 0 3.3692 -0.1107 1.0945 H 0 0 0 0 0 0 2.1658 -0.7410 -0.4246 C 0 0 0 0 0 0 1.2865 -1.8392 -0.5791 C 0 0 0 0 0 0 1.1891 -2.5068 -1.8152 C 0 0 0 0 0 0 1.9721 -2.0895 -2.9073 C 0 0 0 0 0 0 2.8559 -1.0044 -2.7620 C 0 0 0 0 0 0 2.9533 -0.3365 -1.5264 C 0 0 0 0 0 0 2.4303 -2.6803 5.0038 F 0 0 0 0 0 0 6.8544 -0.3709 5.3850 H 0 0 0 0 0 0 7.9757 0.4558 4.3060 H 0 0 0 0 0 0 7.3193 1.3078 5.7019 H 0 0 0 0 0 0 7.0513 1.1657 2.2527 H 0 0 0 0 0 0 5.1541 1.9372 0.8672 H 0 0 0 0 0 0 2.5922 1.9002 4.3309 H 0 0 0 0 0 0 4.5905 -0.0160 6.4007 H 0 0 0 0 0 0 5.0853 1.6460 6.7624 H 0 0 0 0 0 0 3.3910 1.2734 6.4558 H 0 0 0 0 0 0 1.0194 1.5582 -1.0125 H 0 0 0 0 0 0 0.7003 2.9175 -0.0202 H 0 0 0 0 0 0 -1.6565 0.1757 1.6071 H 0 0 0 0 0 0 -1.4570 -0.7765 3.6645 H 0 0 0 0 0 0 -0.1280 -2.1335 5.2445 H 0 0 0 0 0 0 3.3752 -1.5651 2.8395 H 0 0 0 0 0 0 0.6729 -2.1830 0.2403 H 0 0 0 0 0 0 0.5112 -3.3410 -1.9256 H 0 0 0 0 0 0 1.8952 -2.6022 -3.8555 H 0 0 0 0 0 0 3.4587 -0.6841 -3.5997 H 0 0 0 0 0 0 3.6355 0.4958 -1.4287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02724781 > 22_R_11_21_24_23 > 2.36696 > 9.18816e-05 > 1 > 22_R_11_21_24_23 > 22_R_11_21_24_23 > ZINC02724781-1462 $$$$ ZINC02724782 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 6.1785 6.6227 0.3166 C 0 0 0 0 0 0 4.9048 5.8006 0.2361 C 0 0 0 0 0 0 4.0427 5.7515 1.3511 C 0 0 0 0 0 0 2.8569 4.9960 1.3002 C 0 0 0 0 0 0 2.5099 4.2966 0.1251 C 0 0 0 0 0 0 3.3861 4.3212 -0.9791 C 0 0 0 0 0 0 4.5782 5.0748 -0.9344 C 0 0 0 0 0 0 5.4948 5.0887 -2.1444 C 0 0 0 0 0 0 1.2403 3.4973 0.0509 C 0 0 0 0 0 0 1.3348 2.2748 -0.0509 O 0 0 0 0 0 0 0.0506 4.1533 0.0939 N 0 0 0 0 0 0 -1.1990 3.3919 0.1896 C 0 0 0 0 0 0 -1.9697 3.5720 1.4996 C 0 0 0 0 0 0 -2.8889 2.7929 1.7233 O 0 0 0 0 0 0 -1.7097 4.5076 2.4286 N 0 0 0 0 0 0 -0.8802 5.6617 2.4897 C 0 0 0 0 0 0 -0.8513 6.3000 3.7499 C 0 0 0 0 0 0 -0.1274 7.4897 3.9459 C 0 0 0 0 0 0 0.5709 8.0669 2.8747 C 0 0 0 0 0 0 0.5500 7.4471 1.6149 C 0 0 0 0 0 0 -0.1580 6.2403 1.4088 C 0 0 0 0 0 0 -0.0932 5.6159 0.0240 C 0 0 2 0 0 0 0.8040 6.0235 -0.4439 H 0 0 0 0 0 0 -1.1769 6.0959 -0.9474 C 0 0 0 0 0 0 -1.0077 5.8566 -2.3297 C 0 0 0 0 0 0 -1.9872 6.2694 -3.2531 C 0 0 0 0 0 0 -3.1474 6.9257 -2.8022 C 0 0 0 0 0 0 -3.3268 7.1679 -1.4276 C 0 0 0 0 0 0 -2.3474 6.7556 -0.5034 C 0 0 0 0 0 0 1.2648 9.2138 3.0559 F 0 0 0 0 0 0 7.0529 5.9834 0.1941 H 0 0 0 0 0 0 6.1922 7.3843 -0.4631 H 0 0 0 0 0 0 6.2666 7.1284 1.2784 H 0 0 0 0 0 0 4.2888 6.2891 2.2557 H 0 0 0 0 0 0 2.2145 4.9554 2.1684 H 0 0 0 0 0 0 3.1333 3.7568 -1.8660 H 0 0 0 0 0 0 6.4801 4.7041 -1.8804 H 0 0 0 0 0 0 5.1009 4.4693 -2.9505 H 0 0 0 0 0 0 5.6083 6.1032 -2.5266 H 0 0 0 0 0 0 -1.8668 3.6492 -0.6313 H 0 0 0 0 0 0 -1.0458 2.3186 0.0687 H 0 0 0 0 0 0 -2.2921 4.3647 3.2393 H 0 0 0 0 0 0 -1.3944 5.8850 4.5870 H 0 0 0 0 0 0 -0.1126 7.9676 4.9143 H 0 0 0 0 0 0 1.0993 7.9049 0.8049 H 0 0 0 0 0 0 -0.1231 5.3500 -2.6886 H 0 0 0 0 0 0 -1.8496 6.0811 -4.3083 H 0 0 0 0 0 0 -3.9004 7.2415 -3.5099 H 0 0 0 0 0 0 -4.2189 7.6692 -1.0805 H 0 0 0 0 0 0 -2.5145 6.9491 0.5459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02724782 > 22_S_11_21_24_23 > 2.78812 > 7.00119e-05 > 1 > 22_S_11_21_24_23 > 22_S_11_21_24_23 > ZINC02724782-1463 $$$$ ZINC02725790 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -12.4184 3.8685 -5.3597 C 0 0 0 0 0 0 -11.0770 3.5993 -4.7099 C 0 0 0 0 0 0 -10.7766 2.3185 -4.2075 C 0 0 0 0 0 0 -9.5314 2.0689 -3.5991 C 0 0 0 0 0 0 -8.5653 3.0988 -3.4785 C 0 0 0 0 0 0 -8.8801 4.3798 -3.9900 C 0 0 0 0 0 0 -10.1248 4.6303 -4.5976 C 0 0 0 0 0 0 -7.1935 2.8497 -2.8276 C 0 0 1 0 0 0 -7.0569 3.6377 -1.5230 C 0 0 0 0 0 0 -7.0040 4.8681 -1.4565 O 0 0 0 0 0 0 -6.9859 2.7782 -0.5013 N 0 0 0 0 0 0 -6.9711 1.5135 -0.9418 C 0 0 0 0 0 0 -6.8745 0.4970 -0.2595 O 0 0 0 0 0 0 -7.0544 1.5167 -2.2732 N 0 0 0 0 0 0 -6.6205 3.1652 0.8630 C 0 0 0 0 0 0 -5.2427 3.7620 0.9379 C 0 0 0 0 0 0 -4.8403 4.8176 1.7139 C 0 0 0 0 0 0 -3.1542 5.1907 1.4800 S 0 0 0 0 0 0 -3.0452 3.8658 0.3181 C 0 0 0 0 0 0 -4.2090 3.2255 0.1625 N 0 0 0 0 0 0 -1.7992 3.5308 -0.3768 C 0 0 0 0 0 0 -1.7203 2.3418 -1.1377 C 0 0 0 0 0 0 -0.5337 2.0005 -1.8159 C 0 0 0 0 0 0 0.5880 2.8473 -1.7409 C 0 0 0 0 0 0 0.5209 4.0344 -0.9877 C 0 0 0 0 0 0 -0.6662 4.3750 -0.3091 C 0 0 0 0 0 0 -6.0277 3.1449 -3.7922 C 0 0 0 0 0 0 -13.1375 4.2034 -4.6120 H 0 0 0 0 0 0 -12.3324 4.6411 -6.1244 H 0 0 0 0 0 0 -12.8095 2.9683 -5.8346 H 0 0 0 0 0 0 -11.5011 1.5206 -4.2859 H 0 0 0 0 0 0 -9.3406 1.0732 -3.2284 H 0 0 0 0 0 0 -8.1672 5.1885 -3.9089 H 0 0 0 0 0 0 -10.3441 5.6193 -4.9739 H 0 0 0 0 0 0 -7.0448 0.6782 -2.8288 H 0 0 0 0 0 0 -6.6911 2.3121 1.5396 H 0 0 0 0 0 0 -7.3605 3.8835 1.2179 H 0 0 0 0 0 0 -5.4331 5.4073 2.3963 H 0 0 0 0 0 0 -2.5751 1.6835 -1.1993 H 0 0 0 0 0 0 -0.4855 1.0879 -2.3920 H 0 0 0 0 0 0 1.4988 2.5863 -2.2605 H 0 0 0 0 0 0 1.3807 4.6861 -0.9303 H 0 0 0 0 0 0 -0.6936 5.2931 0.2582 H 0 0 0 0 0 0 -6.0770 2.5102 -4.6768 H 0 0 0 0 0 0 -6.0404 4.1816 -4.1298 H 0 0 0 0 0 0 -5.0606 2.9787 -3.3142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02725790 > 8_S_14_9_5_27 > -14.8807 > 0.00010748 > 1 > 8_S_14_9_5_27 > 8_S_14_9_5_27 > ZINC02725790-1464 $$$$ ZINC02725791 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.3989 0.6504 0.7197 C 0 0 0 0 0 0 -4.9039 0.6863 0.9597 C 0 0 0 0 0 0 -4.1369 1.7727 0.4966 C 0 0 0 0 0 0 -2.7468 1.8059 0.7187 C 0 0 0 0 0 0 -2.0990 0.7521 1.4105 C 0 0 0 0 0 0 -2.8812 -0.3362 1.8636 C 0 0 0 0 0 0 -4.2709 -0.3697 1.6427 C 0 0 0 0 0 0 -0.5802 0.7592 1.6571 C 0 0 2 0 0 0 -0.2712 0.8758 3.1520 C 0 0 0 0 0 0 -0.5090 -0.0071 3.9793 O 0 0 0 0 0 0 0.3187 2.0518 3.3822 N 0 0 0 0 0 0 0.5357 2.7099 2.2346 C 0 0 0 0 0 0 1.0839 3.8017 2.1074 O 0 0 0 0 0 0 0.0669 1.9814 1.2205 N 0 0 0 0 0 0 0.9537 2.4059 4.6532 C 0 0 0 0 0 0 2.4526 2.3182 4.5839 C 0 0 0 0 0 0 3.3594 3.1829 5.1394 C 0 0 0 0 0 0 5.0018 2.7057 4.8043 S 0 0 0 0 0 0 4.3905 1.3121 3.9090 C 0 0 0 0 0 0 3.0544 1.2579 3.8982 N 0 0 0 0 0 0 5.2786 0.3396 3.2665 C 0 0 0 0 0 0 4.7441 -0.8662 2.7574 C 0 0 0 0 0 0 5.5785 -1.8149 2.1345 C 0 0 0 0 0 0 6.9584 -1.5662 2.0130 C 0 0 0 0 0 0 7.5017 -0.3685 2.5147 C 0 0 0 0 0 0 6.6666 0.5799 3.1383 C 0 0 0 0 0 0 0.1182 -0.4619 1.0265 C 0 0 0 0 0 0 -6.6163 0.1487 -0.2234 H 0 0 0 0 0 0 -6.9087 0.1138 1.5203 H 0 0 0 0 0 0 -6.8113 1.6589 0.6763 H 0 0 0 0 0 0 -4.6118 2.5866 -0.0323 H 0 0 0 0 0 0 -2.1957 2.6565 0.3472 H 0 0 0 0 0 0 -2.4181 -1.1546 2.3971 H 0 0 0 0 0 0 -4.8471 -1.2102 2.0024 H 0 0 0 0 0 0 0.1316 2.2681 0.2585 H 0 0 0 0 0 0 0.6483 3.4208 4.9102 H 0 0 0 0 0 0 0.5828 1.7739 5.4617 H 0 0 0 0 0 0 3.1641 4.0758 5.7134 H 0 0 0 0 0 0 3.6862 -1.0678 2.8488 H 0 0 0 0 0 0 5.1582 -2.7337 1.7519 H 0 0 0 0 0 0 7.5994 -2.2935 1.5356 H 0 0 0 0 0 0 8.5606 -0.1757 2.4209 H 0 0 0 0 0 0 7.1065 1.4927 3.5107 H 0 0 0 0 0 0 -0.2691 -1.3975 1.4312 H 0 0 0 0 0 0 1.1924 -0.4522 1.2188 H 0 0 0 0 0 0 -0.0276 -0.4853 -0.0534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02725791 > 8_R_14_9_5_27 > -14.9313 > 8.72135e-05 > 1 > 8_R_14_9_5_27 > 8_R_14_9_5_27 > ZINC02725791-1465 $$$$ ZINC02726718 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.2483 6.3347 0.8417 C 0 0 0 0 0 0 1.3359 5.7454 1.7329 C 0 0 0 0 0 0 1.4136 6.0633 3.0356 C 0 0 0 0 0 0 2.4315 5.4656 3.8616 C 0 0 0 0 0 0 3.3088 4.5826 3.3362 C 0 0 0 0 0 0 3.1945 4.1663 1.9254 C 0 0 0 0 0 0 3.9136 3.2866 1.4431 O 0 0 0 0 0 0 2.2512 4.8126 1.1672 N 0 0 0 0 0 0 2.1435 4.4629 -0.2653 C 0 0 0 0 0 0 1.3173 3.2374 -0.5163 C 0 0 0 0 0 0 1.3916 1.9344 -0.1044 C 0 0 0 0 0 0 0.2842 1.2611 -0.6899 C 0 0 0 0 0 0 -0.3860 2.2023 -1.4175 C 0 0 0 0 0 0 0.2311 3.4109 -1.3217 O 0 0 0 0 0 0 4.4248 3.9805 4.1837 C 0 0 2 0 0 0 4.3924 2.9017 4.0183 H 0 0 0 0 0 0 4.1699 4.2221 5.6727 C 0 0 0 0 0 0 3.2396 5.1288 6.0830 C 0 0 0 0 0 0 2.4648 5.8241 5.1872 O 0 0 0 0 0 0 2.9082 5.4738 7.3797 N 0 0 0 0 0 0 5.0164 3.3875 6.5873 C 0 0 0 0 0 0 5.5913 2.3575 6.2278 O 0 0 0 0 0 0 5.0946 3.8556 7.8527 O 0 0 0 0 0 0 5.8927 3.1621 8.7971 C 0 0 0 0 0 0 5.7920 4.5127 3.7547 C 0 0 0 0 0 0 6.1014 5.8840 3.8954 C 0 0 0 0 0 0 7.3609 6.3721 3.4975 C 0 0 0 0 0 0 8.3181 5.4928 2.9561 C 0 0 0 0 0 0 8.0145 4.1254 2.8129 C 0 0 0 0 0 0 6.7553 3.6368 3.2111 C 0 0 0 0 0 0 -0.2691 5.5639 0.2696 H 0 0 0 0 0 0 -0.5103 6.8411 1.4396 H 0 0 0 0 0 0 0.6665 7.0703 0.1538 H 0 0 0 0 0 0 0.7136 6.7587 3.4768 H 0 0 0 0 0 0 3.1398 4.2957 -0.6785 H 0 0 0 0 0 0 1.7757 5.2946 -0.8629 H 0 0 0 0 0 0 2.1544 1.5164 0.5378 H 0 0 0 0 0 0 0.0139 0.2197 -0.5926 H 0 0 0 0 0 0 -1.2741 2.1844 -2.0330 H 0 0 0 0 0 0 3.4951 5.1673 8.1458 H 0 0 0 0 0 0 2.3040 6.2602 7.5690 H 0 0 0 0 0 0 6.9332 3.1238 8.4714 H 0 0 0 0 0 0 5.8557 3.6689 9.7611 H 0 0 0 0 0 0 5.5337 2.1411 8.9337 H 0 0 0 0 0 0 5.3722 6.5651 4.3104 H 0 0 0 0 0 0 7.5927 7.4214 3.6078 H 0 0 0 0 0 0 9.2845 5.8662 2.6500 H 0 0 0 0 0 0 8.7462 3.4485 2.3964 H 0 0 0 0 0 0 6.5290 2.5862 3.0953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02726718 > 15_R_17_5_25_16 > 46.5094 > 7.11195e-05 > 1 > 15_R_17_5_25_16 > 15_R_17_5_25_16 > ZINC02726718-1466 $$$$ ZINC02728560 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.9280 3.5799 0.0030 C 0 0 0 0 0 0 5.6790 3.8861 0.3832 C 0 0 0 0 0 0 5.3392 4.6992 1.6201 C 0 0 0 0 0 0 4.6527 5.9589 1.3110 N 0 0 0 0 0 0 3.7356 6.1155 0.1906 C 0 0 2 0 0 0 4.2783 5.9951 -0.7493 H 0 0 0 0 0 0 3.3721 7.5718 0.3697 C 0 0 0 0 0 0 2.5265 8.1346 -0.3314 O 0 0 0 0 0 0 4.0518 8.0713 1.4077 N 0 0 0 0 0 0 4.8130 7.1177 1.9804 C 0 0 0 0 0 0 5.5379 7.2630 2.9638 O 0 0 0 0 0 0 3.9763 9.4287 1.8501 C 0 0 0 0 0 0 5.1561 10.1674 2.1102 C 0 0 0 0 0 0 5.0823 11.5050 2.5441 C 0 0 0 0 0 0 3.8300 12.1215 2.7222 C 0 0 0 0 0 0 2.6503 11.3980 2.4669 C 0 0 0 0 0 0 2.7218 10.0598 2.0342 C 0 0 0 0 0 0 2.4759 5.2196 0.2716 C 0 0 0 0 0 0 1.9696 4.8714 -1.1251 C 0 0 0 0 0 0 2.2540 3.7781 -1.6057 O 0 0 0 0 0 0 1.2533 5.8237 -1.7477 N 0 0 0 0 0 0 0.6567 5.7949 -3.0354 C 0 0 0 0 0 0 0.3655 7.0368 -3.6395 C 0 0 0 0 0 0 -0.2429 7.0874 -4.9088 C 0 0 0 0 0 0 -0.5730 5.8959 -5.5807 C 0 0 0 0 0 0 -0.2976 4.6534 -4.9807 C 0 0 0 0 0 0 0.3109 4.5995 -3.7115 C 0 0 0 0 0 0 -1.3187 5.9595 -7.1341 Cl 0 0 0 0 0 0 7.7874 3.9082 0.5700 H 0 0 0 0 0 0 7.1091 2.9926 -0.8859 H 0 0 0 0 0 0 4.8508 3.5301 -0.2158 H 0 0 0 0 0 0 6.2558 4.8971 2.1803 H 0 0 0 0 0 0 4.7049 4.0997 2.2741 H 0 0 0 0 0 0 6.1289 9.7138 1.9831 H 0 0 0 0 0 0 5.9894 12.0574 2.7424 H 0 0 0 0 0 0 3.7745 13.1480 3.0556 H 0 0 0 0 0 0 1.6880 11.8698 2.6032 H 0 0 0 0 0 0 1.8025 9.5246 1.8451 H 0 0 0 0 0 0 1.6740 5.6799 0.8516 H 0 0 0 0 0 0 2.7034 4.2826 0.7800 H 0 0 0 0 0 0 1.2218 6.7194 -1.2759 H 0 0 0 0 0 0 0.6133 7.9619 -3.1385 H 0 0 0 0 0 0 -0.4576 8.0404 -5.3693 H 0 0 0 0 0 0 -0.5558 3.7389 -5.4940 H 0 0 0 0 0 0 0.4977 3.6303 -3.2733 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 18 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02728560 > 5_S_4_7_18_6 > 13.7081 > 7.24734e-05 > 1 > 5_S_4_7_18_6 > 5_S_4_7_18_6 > ZINC02728560-1467 $$$$ ZINC02728561 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.4225 3.8771 -0.4517 C 0 0 0 0 0 0 -2.1636 2.6028 -0.1235 C 0 0 0 0 0 0 -1.3952 1.6368 -1.0041 C 0 0 0 0 0 0 -0.1747 1.1674 -0.3494 N 0 0 0 0 0 0 -0.0366 -0.2006 0.1238 C 0 0 1 0 0 0 -0.1236 -0.8872 -0.7208 H 0 0 0 0 0 0 1.4008 -0.1462 0.5960 C 0 0 0 0 0 0 1.9368 -1.0755 1.2061 O 0 0 0 0 0 0 1.9173 1.0538 0.3076 N 0 0 0 0 0 0 0.9907 1.8403 -0.2748 C 0 0 0 0 0 0 1.1671 2.9848 -0.6902 O 0 0 0 0 0 0 3.2617 1.4478 0.5958 C 0 0 0 0 0 0 3.5347 2.7002 1.1984 C 0 0 0 0 0 0 4.8589 3.0845 1.4838 C 0 0 0 0 0 0 5.9269 2.2228 1.1729 C 0 0 0 0 0 0 5.6692 0.9755 0.5748 C 0 0 0 0 0 0 4.3458 0.5898 0.2873 C 0 0 0 0 0 0 -0.9931 -0.5697 1.2828 C 0 0 0 0 0 0 -1.2704 -2.0713 1.3127 C 0 0 0 0 0 0 -2.3121 -2.4941 0.8198 O 0 0 0 0 0 0 -0.3205 -2.8387 1.8748 N 0 0 0 0 0 0 -0.2956 -4.2471 2.0500 C 0 0 0 0 0 0 0.9662 -4.8517 2.2347 C 0 0 0 0 0 0 1.0688 -6.2424 2.4326 C 0 0 0 0 0 0 -0.0909 -7.0388 2.4561 C 0 0 0 0 0 0 -1.3541 -6.4430 2.2853 C 0 0 0 0 0 0 -1.4599 -5.0525 2.0871 C 0 0 0 0 0 0 0.0362 -8.7412 2.6994 Cl 0 0 0 0 0 0 -2.0802 4.2968 -1.3870 H 0 0 0 0 0 0 -2.9792 4.5224 0.2122 H 0 0 0 0 0 0 -2.5225 2.2223 0.8221 H 0 0 0 0 0 0 -1.1400 2.1162 -1.9516 H 0 0 0 0 0 0 -2.0414 0.7923 -1.2482 H 0 0 0 0 0 0 2.7315 3.3805 1.4442 H 0 0 0 0 0 0 5.0543 4.0441 1.9402 H 0 0 0 0 0 0 6.9429 2.5191 1.3918 H 0 0 0 0 0 0 6.4879 0.3125 0.3354 H 0 0 0 0 0 0 4.1734 -0.3729 -0.1723 H 0 0 0 0 0 0 -0.6139 -0.2419 2.2523 H 0 0 0 0 0 0 -1.9534 -0.0709 1.1559 H 0 0 0 0 0 0 0.5408 -2.3583 2.1070 H 0 0 0 0 0 0 1.8674 -4.2552 2.2185 H 0 0 0 0 0 0 2.0375 -6.7007 2.5671 H 0 0 0 0 0 0 -2.2447 -7.0535 2.3087 H 0 0 0 0 0 0 -2.4446 -4.6245 1.9714 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 18 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02728561 > 5_R_4_7_18_6 > 14.085 > 0.000104497 > 1 > 5_R_4_7_18_6 > 5_R_4_7_18_6 > ZINC02728561-1468 $$$$ ZINC02736755 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.7631 -12.5181 0.4674 C 0 0 0 0 0 0 -5.4795 -11.2515 0.6006 N 0 0 0 0 0 0 -6.9146 -11.3958 0.8358 C 0 0 0 0 0 0 -4.8650 -10.0435 0.5110 C 0 0 0 0 0 0 -3.4564 -9.9362 0.5907 C 0 0 0 0 0 0 -2.8182 -8.6837 0.4986 C 0 0 0 0 0 0 -3.5716 -7.5016 0.3229 C 0 0 0 0 0 0 -4.9783 -7.6036 0.2420 C 0 0 0 0 0 0 -5.6150 -8.8567 0.3353 C 0 0 0 0 0 0 -2.9273 -6.2351 0.2294 N 0 0 0 0 0 0 -1.5570 -6.1003 0.2969 N 0 0 0 0 0 0 -1.4242 -4.7855 0.1666 C 0 0 0 0 0 0 -0.2287 -4.0510 0.1655 C 0 0 0 0 0 0 -0.3141 -2.6484 0.0165 C 0 0 0 0 0 0 -1.5707 -2.0045 -0.1359 C 0 0 0 0 0 0 -2.7623 -2.7807 -0.1214 C 0 0 0 0 0 0 -2.6468 -4.1729 0.0295 C 0 0 0 0 0 0 -3.6331 -5.0626 0.0674 N 0 0 0 0 0 0 -1.5601 -0.5878 -0.2610 N 0 0 0 0 0 0 -2.5243 0.2341 -0.7088 C 0 0 0 0 0 0 -3.5865 -0.1317 -1.2065 O 0 0 0 0 0 0 -2.1674 1.6933 -0.6687 C 0 0 0 0 0 0 -1.4140 2.2345 0.4010 C 0 0 0 0 0 0 -1.1027 3.6093 0.4275 C 0 0 0 0 0 0 -1.5480 4.4551 -0.6053 C 0 0 0 0 0 0 -2.3113 3.9285 -1.6632 C 0 0 0 0 0 0 -2.6245 2.5546 -1.6915 C 0 0 0 0 0 0 -1.2463 5.7738 -0.5772 F 0 0 0 0 0 0 -4.2161 -12.7452 1.3834 H 0 0 0 0 0 0 -5.4372 -13.3509 0.2633 H 0 0 0 0 0 0 -4.0513 -12.4765 -0.3582 H 0 0 0 0 0 0 -7.4733 -11.1945 -0.0791 H 0 0 0 0 0 0 -7.1756 -12.3989 1.1753 H 0 0 0 0 0 0 -7.2533 -10.7020 1.6065 H 0 0 0 0 0 0 -2.8399 -10.8099 0.7345 H 0 0 0 0 0 0 -1.7414 -8.6386 0.5662 H 0 0 0 0 0 0 -5.5819 -6.7186 0.1047 H 0 0 0 0 0 0 -6.6908 -8.8853 0.2578 H 0 0 0 0 0 0 0.7240 -4.5469 0.2765 H 0 0 0 0 0 0 0.6001 -2.0730 0.0138 H 0 0 0 0 0 0 -3.7446 -2.3425 -0.2149 H 0 0 0 0 0 0 -0.7001 -0.1238 -0.0197 H 0 0 0 0 0 0 -1.0828 1.6087 1.2170 H 0 0 0 0 0 0 -0.5287 4.0237 1.2433 H 0 0 0 0 0 0 -2.6594 4.5820 -2.4495 H 0 0 0 0 0 0 -3.2195 2.1580 -2.5030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02736755 > 24.5566 > 7.60307e-05 > 1 > ZINC02736755-1469 $$$$ ZINC02737680 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.6734 -12.5249 0.5981 C 0 0 0 0 0 0 -5.4038 -11.2926 0.3097 N 0 0 0 0 0 0 -6.8121 -11.4939 -0.0241 C 0 0 0 0 0 0 -4.8237 -10.0649 0.3486 C 0 0 0 0 0 0 -3.5647 -9.8744 0.9654 C 0 0 0 0 0 0 -2.9627 -8.6015 1.0067 C 0 0 0 0 0 0 -3.6031 -7.4818 0.4305 C 0 0 0 0 0 0 -4.8602 -7.6670 -0.1869 C 0 0 0 0 0 0 -5.4613 -8.9404 -0.2264 C 0 0 0 0 0 0 -2.9950 -6.1947 0.4712 N 0 0 0 0 0 0 -1.7708 -5.9783 1.0672 N 0 0 0 0 0 0 -1.6177 -4.6746 0.8668 C 0 0 0 0 0 0 -0.5308 -3.8792 1.2603 C 0 0 0 0 0 0 -0.5679 -2.5033 0.9407 C 0 0 0 0 0 0 -1.6750 -1.9425 0.2502 C 0 0 0 0 0 0 -2.7550 -2.7813 -0.1406 C 0 0 0 0 0 0 -2.6903 -4.1455 0.1898 C 0 0 0 0 0 0 -3.5910 -5.0834 -0.0844 N 0 0 0 0 0 0 -1.6159 -0.5521 -0.0437 N 0 0 0 0 0 0 -2.6040 0.2848 -0.4035 C 0 0 0 0 0 0 -3.7969 -0.0076 -0.4369 O 0 0 0 0 0 0 -2.1628 1.6949 -0.6666 C 0 0 0 0 0 0 -3.0095 2.7719 -0.3205 C 0 0 0 0 0 0 -2.6155 4.1008 -0.5746 C 0 0 0 0 0 0 -1.3745 4.3608 -1.1870 C 0 0 0 0 0 0 -0.5337 3.2932 -1.5517 C 0 0 0 0 0 0 -0.9261 1.9659 -1.2981 C 0 0 0 0 0 0 0.6551 3.5406 -2.1484 F 0 0 0 0 0 0 -4.5323 -12.6420 1.6733 H 0 0 0 0 0 0 -5.1974 -13.4077 0.2297 H 0 0 0 0 0 0 -3.6927 -12.5158 0.1204 H 0 0 0 0 0 0 -6.9661 -11.4026 -1.1001 H 0 0 0 0 0 0 -7.1702 -12.4769 0.2844 H 0 0 0 0 0 0 -7.4394 -10.7559 0.4778 H 0 0 0 0 0 0 -3.0422 -10.6975 1.4276 H 0 0 0 0 0 0 -2.0024 -8.4919 1.4884 H 0 0 0 0 0 0 -5.3741 -6.8311 -0.6381 H 0 0 0 0 0 0 -6.4175 -9.0341 -0.7175 H 0 0 0 0 0 0 0.3060 -4.3103 1.7895 H 0 0 0 0 0 0 0.2636 -1.8815 1.2389 H 0 0 0 0 0 0 -3.6129 -2.4131 -0.6828 H 0 0 0 0 0 0 -0.7173 -0.1115 0.0647 H 0 0 0 0 0 0 -3.9676 2.5755 0.1426 H 0 0 0 0 0 0 -3.2671 4.9190 -0.3037 H 0 0 0 0 0 0 -1.0674 5.3769 -1.3863 H 0 0 0 0 0 0 -0.2714 1.1654 -1.6093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 46 1 0 0 0 M END > ZINC02737680 > 17.5073 > 9.35416e-05 > 1 > ZINC02737680-1470 $$$$ ZINC02738622 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.1548 -11.1242 -0.6567 C 0 0 0 0 0 0 2.2322 -10.6570 0.3162 O 0 0 0 0 0 0 2.1323 -9.2978 0.5162 C 0 0 0 0 0 0 1.2025 -8.8606 1.4782 C 0 0 0 0 0 0 1.0335 -7.4892 1.7480 C 0 0 0 0 0 0 1.7935 -6.5209 1.0597 C 0 0 0 0 0 0 2.7283 -6.9566 0.0933 C 0 0 0 0 0 0 2.8975 -8.3289 -0.1773 C 0 0 0 0 0 0 1.5830 -5.0975 1.3771 C 0 0 0 0 0 0 2.2226 -4.0510 0.8251 C 0 0 0 0 0 0 1.9628 -2.6063 1.1922 C 0 0 1 0 0 0 1.2177 -2.5917 1.9907 H 0 0 0 0 0 0 3.1688 -1.9954 1.7382 N 0 0 0 0 0 0 4.0925 -1.4427 0.9300 C 0 0 0 0 0 0 5.3904 -1.9906 0.9140 C 0 0 0 0 0 0 6.3971 -1.4064 0.1239 C 0 0 0 0 0 0 6.1075 -0.2674 -0.6490 C 0 0 0 0 0 0 4.8096 0.2787 -0.6358 C 0 0 0 0 0 0 3.7847 -0.3015 0.1469 C 0 0 0 0 0 0 2.4137 0.2426 0.1265 C 0 0 0 0 0 0 1.2746 -0.5954 0.1350 C 0 0 0 0 0 0 0.0274 -0.0884 0.0793 N 0 0 0 0 0 0 -0.0260 1.2413 0.0415 C 0 0 0 0 0 0 1.0093 2.0971 0.0503 N 0 0 0 0 0 0 2.2523 1.5902 0.0883 N 0 0 0 0 0 0 -1.6684 1.9325 -0.0091 S 0 0 0 0 0 0 -1.3400 3.7124 -0.1653 C 0 0 0 0 0 0 1.3727 -1.9648 0.0986 O 0 0 0 0 0 0 4.1780 -10.8444 -0.4024 H 0 0 0 0 0 0 3.1121 -12.2125 -0.6994 H 0 0 0 0 0 0 2.9119 -10.7458 -1.6506 H 0 0 0 0 0 0 0.6116 -9.5885 2.0146 H 0 0 0 0 0 0 0.3110 -7.1863 2.4915 H 0 0 0 0 0 0 3.3296 -6.2501 -0.4568 H 0 0 0 0 0 0 3.6230 -8.6114 -0.9240 H 0 0 0 0 0 0 0.8368 -4.8904 2.1301 H 0 0 0 0 0 0 2.9737 -4.2010 0.0656 H 0 0 0 0 0 0 2.9807 -1.4020 2.5358 H 0 0 0 0 0 0 5.6193 -2.8595 1.5146 H 0 0 0 0 0 0 7.3912 -1.8295 0.1158 H 0 0 0 0 0 0 6.8786 0.1862 -1.2556 H 0 0 0 0 0 0 4.5954 1.1478 -1.2416 H 0 0 0 0 0 0 -0.7822 4.0769 0.6977 H 0 0 0 0 0 0 -0.7611 3.9168 -1.0664 H 0 0 0 0 0 0 -2.2782 4.2627 -0.2262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02738622 > 11_S_28_13_10_12 > 25.6587 > 5.30053e-05 > 1 > 11_S_28_13_10_12 > 11_S_28_13_10_12 > ZINC02738622-1471 $$$$ ZINC02738624 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.7262 1.1736 -0.0710 C 0 0 0 0 0 0 -1.1470 1.5950 1.2179 O 0 0 0 0 0 0 -0.4117 1.1837 2.3078 C 0 0 0 0 0 0 0.7473 0.3739 2.2311 C 0 0 0 0 0 0 1.4379 0.0012 3.4012 C 0 0 0 0 0 0 0.9882 0.4268 4.6717 C 0 0 0 0 0 0 -0.1666 1.2331 4.7435 C 0 0 0 0 0 0 -0.8567 1.6062 3.5745 C 0 0 0 0 0 0 1.6780 0.0633 5.9220 C 0 0 0 0 0 0 2.7885 -0.6871 6.0348 C 0 0 0 0 0 0 3.4534 -1.0285 7.3504 C 0 0 2 0 0 0 2.8988 -0.5273 8.1468 H 0 0 0 0 0 0 4.8094 -0.4941 7.3887 N 0 0 0 0 0 0 5.8438 -1.1920 6.8838 C 0 0 0 0 0 0 6.5609 -0.6474 5.8001 C 0 0 0 0 0 0 7.6815 -1.3212 5.2811 C 0 0 0 0 0 0 8.0904 -2.5408 5.8502 C 0 0 0 0 0 0 7.3721 -3.0871 6.9312 C 0 0 0 0 0 0 6.2389 -2.4261 7.4592 C 0 0 0 0 0 0 5.4592 -3.0196 8.5619 C 0 0 0 0 0 0 4.0468 -2.9584 8.5987 C 0 0 0 0 0 0 3.3430 -3.5357 9.5922 N 0 0 0 0 0 0 4.0876 -4.1309 10.5216 C 0 0 0 0 0 0 5.4279 -4.2108 10.5612 N 0 0 0 0 0 0 6.1276 -3.6501 9.5615 N 0 0 0 0 0 0 3.1757 -4.8809 11.8571 S 0 0 0 0 0 0 4.4890 -5.6675 12.8353 C 0 0 0 0 0 0 3.3113 -2.4003 7.5821 O 0 0 0 0 0 0 -0.7410 0.0864 -0.1594 H 0 0 0 0 0 0 0.2734 1.5426 -0.3042 H 0 0 0 0 0 0 -1.4083 1.5741 -0.8208 H 0 0 0 0 0 0 1.1295 0.0235 1.2850 H 0 0 0 0 0 0 2.3160 -0.6171 3.3005 H 0 0 0 0 0 0 -0.5344 1.5731 5.7005 H 0 0 0 0 0 0 -1.7397 2.2239 3.6481 H 0 0 0 0 0 0 1.2346 0.4450 6.8301 H 0 0 0 0 0 0 3.2693 -1.0967 5.1604 H 0 0 0 0 0 0 5.0459 -0.0897 8.2855 H 0 0 0 0 0 0 6.2559 0.2946 5.3670 H 0 0 0 0 0 0 8.2289 -0.8991 4.4508 H 0 0 0 0 0 0 8.9523 -3.0606 5.4562 H 0 0 0 0 0 0 7.6888 -4.0300 7.3540 H 0 0 0 0 0 0 5.0355 -6.3912 12.2300 H 0 0 0 0 0 0 5.1919 -4.9204 13.2049 H 0 0 0 0 0 0 4.0589 -6.1879 13.6902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02738624 > 11_R_28_13_10_12 > 25.6587 > 7.3937e-05 > 1 > 11_R_28_13_10_12 > 11_R_28_13_10_12 > ZINC02738624-1472 $$$$ ZINC02739717 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.1713 1.3773 -0.1496 C 0 0 0 0 0 0 -0.0265 1.8898 1.2883 C 0 0 0 0 0 0 -0.4493 3.3129 1.4333 C 0 0 0 0 0 0 -1.7158 3.6645 1.6796 N 0 0 0 0 0 0 -1.8786 5.0410 1.7426 N 0 0 0 0 0 0 -0.7305 5.6913 1.5212 C 0 0 0 0 0 0 0.6607 4.6621 1.2222 S 0 0 0 0 0 0 -0.6029 7.0988 1.5237 N 0 0 0 0 0 0 -1.5413 8.0398 1.6970 C 0 0 0 0 0 0 -2.7399 7.8398 1.8745 O 0 0 0 0 0 0 -0.9809 9.4307 1.6325 C 0 0 0 0 0 0 0.1559 9.7327 2.4131 C 0 0 0 0 0 0 0.6949 11.0293 2.3851 C 0 0 0 0 0 0 0.1640 11.9963 1.6163 N 0 0 0 0 0 0 -0.9203 11.7377 0.8621 C 0 0 0 0 0 0 -1.5424 10.4606 0.8287 C 0 0 0 0 0 0 -2.6755 10.2631 -0.0035 C 0 0 0 0 0 0 -3.1854 11.3153 -0.7858 C 0 0 0 0 0 0 -2.5703 12.5770 -0.7502 C 0 0 0 0 0 0 -1.4457 12.7763 0.0697 C 0 0 0 0 0 0 1.8753 11.4108 3.1920 C 0 0 0 0 0 0 2.9020 10.4774 3.4683 C 0 0 0 0 0 0 4.0209 10.8345 4.2472 C 0 0 0 0 0 0 4.1303 12.1377 4.7655 C 0 0 0 0 0 0 3.1205 13.0805 4.5006 C 0 0 0 0 0 0 2.0051 12.7167 3.7207 C 0 0 0 0 0 0 0.1383 0.3350 -0.2260 H 0 0 0 0 0 0 0.4387 1.9603 -0.8399 H 0 0 0 0 0 0 -1.2079 1.4426 -0.4829 H 0 0 0 0 0 0 -0.6257 1.2780 1.9640 H 0 0 0 0 0 0 1.0084 1.7968 1.6178 H 0 0 0 0 0 0 0.3198 7.4623 1.3589 H 0 0 0 0 0 0 0.5800 8.9951 3.0788 H 0 0 0 0 0 0 -3.1818 9.3103 -0.0545 H 0 0 0 0 0 0 -4.0540 11.1529 -1.4103 H 0 0 0 0 0 0 -2.9593 13.3893 -1.3476 H 0 0 0 0 0 0 -0.9666 13.7423 0.1020 H 0 0 0 0 0 0 2.8416 9.4766 3.0695 H 0 0 0 0 0 0 4.7972 10.1095 4.4448 H 0 0 0 0 0 0 4.9873 12.4152 5.3624 H 0 0 0 0 0 0 3.1989 14.0839 4.8937 H 0 0 0 0 0 0 1.2340 13.4479 3.5234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02739717 > -44.0765 > 6.92186e-05 > 1 > ZINC02739717-1473 $$$$ ZINC02741003 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.8569 -0.0717 1.5139 C 0 0 0 0 0 0 -1.0629 0.6277 0.1643 C 0 0 0 0 0 0 -0.5853 1.9962 0.1914 N 0 0 0 0 0 0 0.5043 2.5434 -0.4518 C 0 0 0 0 0 0 0.5518 3.8709 -0.1280 C 0 0 0 0 0 0 -0.5737 4.0382 0.7325 C 0 0 0 0 0 0 -1.2504 2.9177 0.9169 N 0 0 0 0 0 0 1.5244 4.8290 -0.5731 C 0 0 0 0 0 0 1.5360 6.1317 -0.2268 C 0 0 0 0 0 0 2.5668 7.0288 -0.7309 C 0 0 0 0 0 0 3.4710 6.6717 -1.4832 O 0 0 0 0 0 0 2.3603 8.2796 -0.2597 N 0 0 0 0 0 0 3.0651 9.4434 -0.4060 C 0 0 0 0 0 0 4.5094 9.6788 -1.2336 S 0 0 0 0 0 0 2.3648 10.4309 0.2232 N 0 0 0 0 0 0 2.7017 11.7352 0.4738 C 0 0 0 0 0 0 3.7684 11.9847 1.2210 N 0 0 0 0 0 0 4.0343 13.2676 1.5026 C 0 0 0 0 0 0 3.1850 14.2964 1.0891 C 0 0 0 0 0 0 2.0507 13.9156 0.3617 C 0 0 0 0 0 0 1.8006 12.6227 0.0814 N 0 0 0 0 0 0 1.0679 14.8803 -0.1264 C 0 0 0 0 0 0 -0.0761 14.7417 -0.8646 C 0 0 0 0 0 0 -0.6163 16.0480 -1.0317 C 0 0 0 0 0 0 0.2394 16.8921 -0.3824 C 0 0 0 0 0 0 1.2702 16.1975 0.1745 O 0 0 0 0 0 0 -1.4026 0.4411 2.3069 H 0 0 0 0 0 0 -1.2120 -1.1014 1.4783 H 0 0 0 0 0 0 0.1970 -0.0883 1.7919 H 0 0 0 0 0 0 -2.1210 0.6362 -0.1011 H 0 0 0 0 0 0 -0.5410 0.0873 -0.6260 H 0 0 0 0 0 0 1.1504 1.9470 -1.0793 H 0 0 0 0 0 0 -0.9210 4.9340 1.2261 H 0 0 0 0 0 0 2.3046 4.4753 -1.2357 H 0 0 0 0 0 0 0.7680 6.5044 0.4335 H 0 0 0 0 0 0 1.5459 8.3335 0.3224 H 0 0 0 0 0 0 1.4043 10.2491 0.4444 H 0 0 0 0 0 0 4.9236 13.4722 2.0802 H 0 0 0 0 0 0 3.3923 15.3308 1.3187 H 0 0 0 0 0 0 -0.4617 13.8036 -1.2352 H 0 0 0 0 0 0 -1.5140 16.3337 -1.5611 H 0 0 0 0 0 0 0.2655 17.9615 -0.2269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC02741003 > -75.7146 > 0.000116922 > 1 > ZINC02741003-1474 $$$$ ZINC02748762 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.8649 7.8366 -0.0124 C 0 0 0 0 0 0 0.9225 6.3231 -0.0207 C 0 0 0 0 0 0 2.1011 5.6613 -0.4153 C 0 0 0 0 0 0 2.1509 4.2536 -0.4237 C 0 0 0 0 0 0 1.0313 3.4781 -0.0424 C 0 0 0 0 0 0 -0.1444 4.1593 0.3504 C 0 0 0 0 0 0 -0.2022 5.5670 0.3622 C 0 0 0 0 0 0 1.0839 1.9995 -0.0672 C 0 0 0 0 0 0 -0.0394 1.2156 -0.3771 C 0 0 0 0 0 0 0.0738 -0.1914 -0.3990 C 0 0 0 0 0 0 1.3351 -0.7733 -0.0948 C 0 0 0 0 0 0 1.5571 -2.1753 -0.0748 C 0 0 0 0 0 0 2.8242 -2.6984 0.2415 C 0 0 0 0 0 0 3.8853 -1.8301 0.5444 C 0 0 0 0 0 0 3.6692 -0.4410 0.5294 C 0 0 0 0 0 0 2.4097 0.1038 0.2136 C 0 0 0 0 0 0 2.2718 1.4425 0.2276 N 0 0 0 0 0 0 -1.1422 -0.9991 -0.7482 C 0 0 0 0 0 0 -1.0967 -1.8970 -1.5848 O 0 0 0 0 0 0 -2.2215 -0.6346 -0.0422 N 0 0 0 0 0 0 -3.5389 -1.1442 -0.0862 C 0 0 0 0 0 0 -3.9472 -2.0992 -0.9297 N 0 0 0 0 0 0 -5.2900 -2.4045 -0.7585 N 0 0 0 0 0 0 -5.8586 -1.6732 0.2051 C 0 0 0 0 0 0 -4.7793 -0.5287 0.9945 S 0 0 0 0 0 0 -7.2935 -1.8209 0.5741 C 0 0 0 0 0 0 0.5375 8.2059 -0.9845 H 0 0 0 0 0 0 0.1684 8.1969 0.7452 H 0 0 0 0 0 0 1.8454 8.2617 0.2043 H 0 0 0 0 0 0 2.9726 6.2263 -0.7133 H 0 0 0 0 0 0 3.0608 3.7569 -0.7288 H 0 0 0 0 0 0 -1.0133 3.5993 0.6594 H 0 0 0 0 0 0 -1.1122 6.0627 0.6684 H 0 0 0 0 0 0 -0.9642 1.6996 -0.6553 H 0 0 0 0 0 0 0.7698 -2.8770 -0.3083 H 0 0 0 0 0 0 2.9814 -3.7690 0.2461 H 0 0 0 0 0 0 4.8612 -2.2267 0.7859 H 0 0 0 0 0 0 4.4786 0.2331 0.7620 H 0 0 0 0 0 0 -2.0506 0.1010 0.6213 H 0 0 0 0 0 0 -7.5512 -1.1422 1.3868 H 0 0 0 0 0 0 -7.9230 -1.5952 -0.2867 H 0 0 0 0 0 0 -7.4909 -2.8441 0.8939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02748762 > -43.4073 > 0.000103591 > 1 > ZINC02748762-1475 $$$$ ZINC02752758 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -7.9304 -2.0709 0.0708 C 0 0 0 0 0 0 -6.9125 -0.9769 0.0467 C 0 0 0 0 0 0 -7.1214 0.3887 0.0329 C 0 0 0 0 0 0 -5.9214 1.1146 0.0518 N 0 0 0 0 0 0 -4.8423 0.3357 0.0586 C 0 0 0 0 0 0 -5.2133 -1.3821 0.0552 S 0 0 0 0 0 0 -3.5739 0.9528 0.0662 N 0 0 0 0 0 0 -2.3696 0.3643 0.0828 C 0 0 0 0 0 0 -2.1964 -0.8530 0.0983 O 0 0 0 0 0 0 -1.3047 1.3537 0.0815 C 0 0 0 0 0 0 -0.0136 0.9651 0.0999 C 0 0 0 0 0 0 1.1684 1.8456 0.1008 C 0 0 0 0 0 0 1.0649 3.2655 0.0773 C 0 0 0 0 0 0 2.2192 4.0820 0.0792 C 0 0 0 0 0 0 3.4701 3.4487 0.1052 C 0 0 0 0 0 0 3.5822 2.0756 0.1282 C 0 0 0 0 0 0 2.4513 1.2442 0.1267 C 0 0 0 0 0 0 4.8936 1.7268 0.1505 O 0 0 0 0 0 0 5.6118 2.9340 0.1406 C 0 0 0 0 0 0 4.7064 4.0077 0.1123 O 0 0 0 0 0 0 -8.3887 1.1287 0.0064 C 0 0 0 0 0 0 -9.4614 0.6968 -0.8044 C 0 0 0 0 0 0 -10.6777 1.4077 -0.8210 C 0 0 0 0 0 0 -10.8309 2.5596 -0.0262 C 0 0 0 0 0 0 -9.7660 3.0008 0.7821 C 0 0 0 0 0 0 -8.5507 2.2883 0.7963 C 0 0 0 0 0 0 -8.2537 -2.3218 -0.9393 H 0 0 0 0 0 0 -7.5232 -2.9742 0.5255 H 0 0 0 0 0 0 -8.8078 -1.7786 0.6484 H 0 0 0 0 0 0 -3.5959 1.9574 0.0561 H 0 0 0 0 0 0 -1.5544 2.4023 0.0655 H 0 0 0 0 0 0 0.2015 -0.0960 0.1157 H 0 0 0 0 0 0 0.1034 3.7531 0.0571 H 0 0 0 0 0 0 2.1456 5.1590 0.0613 H 0 0 0 0 0 0 2.5698 0.1709 0.1452 H 0 0 0 0 0 0 6.2293 2.9994 1.0373 H 0 0 0 0 0 0 6.2518 2.9714 -0.7417 H 0 0 0 0 0 0 -9.3495 -0.1784 -1.4267 H 0 0 0 0 0 0 -11.4918 1.0708 -1.4463 H 0 0 0 0 0 0 -11.7631 3.1062 -0.0388 H 0 0 0 0 0 0 -9.8797 3.8859 1.3913 H 0 0 0 0 0 0 -7.7364 2.6303 1.4187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02752758 > 5.2531 > 0.000176019 > 1 > ZINC02752758-1476 $$$$ ZINC02755834 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -5.4003 4.7548 -1.4762 C 0 0 0 0 0 0 -5.1692 4.2193 -0.1954 C 0 0 0 0 0 0 -3.9857 3.5037 0.0702 C 0 0 0 0 0 0 -3.0228 3.3114 -0.9507 C 0 0 0 0 0 0 -3.2592 3.8615 -2.2292 C 0 0 0 0 0 0 -4.4435 4.5768 -2.4925 C 0 0 0 0 0 0 -1.7975 2.6187 -0.7576 N 0 0 0 0 0 0 -1.4293 1.7886 0.2314 C 0 0 0 0 0 0 -2.1905 1.3488 1.0939 O 0 0 0 0 0 0 -0.0243 1.2843 0.0990 C 0 0 0 0 0 0 1.1520 2.1085 -0.0744 C 0 0 0 0 0 0 2.2927 1.3463 -0.2174 C 0 0 0 0 0 0 1.9566 -0.3511 -0.0639 S 0 0 0 0 0 0 0.2497 -0.0690 0.1735 C 0 0 0 0 0 0 -0.6569 -1.0549 0.4245 N 0 0 0 0 0 0 -0.5679 -2.3781 0.1993 C 0 0 0 0 0 0 0.4174 -2.9467 -0.2670 O 0 0 0 0 0 0 -1.7609 -3.1869 0.6169 C 0 0 0 0 0 0 -1.5947 -4.5047 1.0863 C 0 0 0 0 0 0 -2.7325 -5.2503 1.4469 C 0 0 0 0 0 0 -3.9971 -4.6543 1.3105 C 0 0 0 0 0 0 -4.1723 -3.4027 0.8460 N 0 0 0 0 0 0 -3.0777 -2.6941 0.5011 C 0 0 0 0 0 0 3.7152 1.7756 -0.4190 C 0 0 0 0 0 0 4.0982 3.0314 0.3727 C 0 0 0 0 0 0 3.6365 4.3371 -0.2955 C 0 0 0 0 0 0 2.2365 4.2764 -0.9324 C 0 0 0 0 0 0 1.1665 3.6274 -0.0401 C 0 0 0 0 0 0 -6.3101 5.3024 -1.6775 H 0 0 0 0 0 0 -5.9003 4.3574 0.5880 H 0 0 0 0 0 0 -3.8388 3.1173 1.0679 H 0 0 0 0 0 0 -2.5390 3.7351 -3.0245 H 0 0 0 0 0 0 -4.6191 4.9885 -3.4759 H 0 0 0 0 0 0 -1.0974 2.7465 -1.4707 H 0 0 0 0 0 0 -1.5245 -0.7266 0.8279 H 0 0 0 0 0 0 -0.6089 -4.9394 1.1737 H 0 0 0 0 0 0 -2.6384 -6.2607 1.8161 H 0 0 0 0 0 0 -4.8914 -5.1981 1.5769 H 0 0 0 0 0 0 -3.2685 -1.6999 0.1231 H 0 0 0 0 0 0 4.3715 0.9635 -0.1027 H 0 0 0 0 0 0 3.9179 1.9154 -1.4813 H 0 0 0 0 0 0 3.7056 2.9563 1.3880 H 0 0 0 0 0 0 5.1830 3.0722 0.4789 H 0 0 0 0 0 0 3.6698 5.1376 0.4448 H 0 0 0 0 0 0 4.3527 4.6191 -1.0684 H 0 0 0 0 0 0 1.9361 5.3017 -1.1522 H 0 0 0 0 0 0 2.2697 3.7708 -1.8986 H 0 0 0 0 0 0 1.2942 3.9706 0.9874 H 0 0 0 0 0 0 0.2124 4.0435 -0.3505 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02755834 > 2.63805 > 4.94981e-05 > 1 > ZINC02755834-1477 $$$$ ZINC02762464 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -10.2043 11.2233 1.9543 C 0 0 0 0 0 0 -10.5026 10.0287 1.0394 C 0 0 0 0 0 0 -9.2908 9.3368 0.6471 N 0 0 0 0 0 0 -8.8732 8.0684 1.0009 C 0 0 0 0 0 0 -7.6756 7.8932 0.3767 C 0 0 0 0 0 0 -7.4407 9.0739 -0.3762 C 0 0 0 0 0 0 -8.4160 9.9511 -0.1896 N 0 0 0 0 0 0 -6.8349 6.6596 0.4262 C 0 0 0 0 0 0 -7.3511 5.5819 0.7132 O 0 0 0 0 0 0 -5.5206 6.8623 0.2318 N 0 0 0 0 0 0 -4.4627 5.9138 0.1901 C 0 0 0 0 0 0 -4.6575 4.5297 -0.0286 C 0 0 0 0 0 0 -3.5543 3.6556 -0.0772 C 0 0 0 0 0 0 -2.2371 4.1394 0.0851 C 0 0 0 0 0 0 -2.0464 5.5249 0.2911 C 0 0 0 0 0 0 -3.1478 6.4017 0.3391 C 0 0 0 0 0 0 -1.1056 3.2061 0.0312 C 0 0 0 0 0 0 -1.2157 1.9244 -0.3486 N 0 0 0 0 0 0 0.0227 1.2967 -0.2921 C 0 0 0 0 0 0 0.2988 -0.0471 -0.6194 C 0 0 0 0 0 0 1.6020 -0.5719 -0.5217 C 0 0 0 0 0 0 2.6637 0.2477 -0.0885 C 0 0 0 0 0 0 2.4167 1.5948 0.2429 C 0 0 0 0 0 0 1.1104 2.1075 0.1411 C 0 0 0 0 0 0 0.5287 3.7308 0.4887 S 0 0 0 0 0 0 4.0661 -0.3165 0.0139 C 0 0 0 0 0 0 -11.1240 11.7279 2.2494 H 0 0 0 0 0 0 -9.6887 10.9054 2.8606 H 0 0 0 0 0 0 -9.5713 11.9539 1.4492 H 0 0 0 0 0 0 -11.0177 10.3605 0.1369 H 0 0 0 0 0 0 -11.1644 9.3225 1.5419 H 0 0 0 0 0 0 -9.4400 7.4143 1.6477 H 0 0 0 0 0 0 -6.6190 9.3229 -1.0321 H 0 0 0 0 0 0 -5.2459 7.8258 0.1426 H 0 0 0 0 0 0 -5.6434 4.1121 -0.1694 H 0 0 0 0 0 0 -3.7264 2.6015 -0.2422 H 0 0 0 0 0 0 -1.0558 5.9362 0.4107 H 0 0 0 0 0 0 -2.9681 7.4550 0.4981 H 0 0 0 0 0 0 -0.5144 -0.6738 -0.9500 H 0 0 0 0 0 0 1.7819 -1.6058 -0.7813 H 0 0 0 0 0 0 3.2169 2.2399 0.5740 H 0 0 0 0 0 0 4.6040 -0.1623 -0.9220 H 0 0 0 0 0 0 4.6251 0.1672 0.8155 H 0 0 0 0 0 0 4.0426 -1.3867 0.2225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02762464 > -2.38428 > 7.13484e-05 > 1 > ZINC02762464-1478 $$$$ ZINC02763289 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.5479 -1.8666 -2.2660 C 0 0 0 0 0 0 -5.4025 -1.5141 -0.8238 C 0 0 0 0 0 0 -4.4607 -0.8521 -0.0905 C 0 0 0 0 0 0 -4.9110 -0.8960 1.2613 C 0 0 0 0 0 0 -6.0955 -1.4910 1.3140 N 0 0 0 0 0 0 -6.4081 -1.8942 0.0069 O 0 0 0 0 0 0 -4.2937 -0.4034 2.4983 C 0 0 0 0 0 0 -2.9265 -0.6369 2.7651 C 0 0 0 0 0 0 -2.3328 -0.1391 3.9417 C 0 0 0 0 0 0 -3.1052 0.5908 4.8652 C 0 0 0 0 0 0 -4.4716 0.8189 4.6131 C 0 0 0 0 0 0 -5.0624 0.3222 3.4345 C 0 0 0 0 0 0 -3.1912 -0.2636 -0.6255 C 0 0 0 0 0 0 -2.6286 -0.7993 -1.5791 O 0 0 0 0 0 0 -2.7963 0.8836 -0.0487 N 0 0 0 0 0 0 -1.6394 1.6512 -0.3014 C 0 0 0 0 0 0 -0.6404 1.3876 -1.2823 C 0 0 0 0 0 0 0.2465 2.4119 -1.1098 C 0 0 0 0 0 0 -0.2356 3.2116 -0.0915 N 0 0 0 0 0 0 -1.3938 2.7336 0.4144 N 0 0 0 0 0 0 0.3569 4.4075 0.4831 C 0 0 0 0 0 0 0.8640 5.3548 -0.5924 C 0 0 0 0 0 0 2.2494 5.5627 -0.7670 C 0 0 0 0 0 0 2.7111 6.4392 -1.7692 C 0 0 0 0 0 0 1.7928 7.1102 -2.5986 C 0 0 0 0 0 0 0.4110 6.9058 -2.4268 C 0 0 0 0 0 0 -0.0535 6.0306 -1.4253 C 0 0 0 0 0 0 2.2389 7.9504 -3.5610 F 0 0 0 0 0 0 -4.7574 -2.5508 -2.5743 H 0 0 0 0 0 0 -6.5069 -2.3480 -2.4575 H 0 0 0 0 0 0 -5.4844 -0.9752 -2.8895 H 0 0 0 0 0 0 -2.3283 -1.2038 2.0661 H 0 0 0 0 0 0 -1.2855 -0.3201 4.1369 H 0 0 0 0 0 0 -2.6513 0.9711 5.7693 H 0 0 0 0 0 0 -5.0679 1.3731 5.3238 H 0 0 0 0 0 0 -6.1123 0.4964 3.2440 H 0 0 0 0 0 0 -3.3743 1.2440 0.6924 H 0 0 0 0 0 0 -0.5792 0.5808 -1.9985 H 0 0 0 0 0 0 1.1687 2.6417 -1.6238 H 0 0 0 0 0 0 -0.3852 4.9225 1.0955 H 0 0 0 0 0 0 1.1667 4.1060 1.1481 H 0 0 0 0 0 0 2.9643 5.0542 -0.1363 H 0 0 0 0 0 0 3.7700 6.6016 -1.9060 H 0 0 0 0 0 0 -0.2895 7.4224 -3.0662 H 0 0 0 0 0 0 -1.1160 5.8744 -1.2999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02763289 > 4.35911 > 8.87388e-05 > 1 > ZINC02763289-1479 $$$$ ZINC02768468 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.9067 -5.8661 -3.0315 C 0 0 0 0 0 0 -4.3013 -4.9846 -1.8674 C 0 0 0 0 0 0 -5.5254 -5.2175 -1.1858 C 0 0 0 0 0 0 -5.8932 -4.4201 -0.1254 C 0 0 0 0 0 0 -5.0523 -3.4174 0.2323 N 0 0 0 0 0 0 -3.8523 -3.2147 -0.4598 C 0 0 0 0 0 0 -3.4947 -3.9940 -1.4909 N 0 0 0 0 0 0 -3.2134 -2.1847 0.0829 N 0 0 0 0 0 0 -4.0698 -1.7977 1.0764 C 0 0 0 0 0 0 -5.1863 -2.5036 1.2277 N 0 0 0 0 0 0 -3.7321 -0.6212 1.9569 C 0 0 0 0 0 0 -4.3683 -0.3686 2.9807 O 0 0 0 0 0 0 -2.6928 0.0806 1.4822 N 0 0 0 0 0 0 -2.0281 1.2310 1.9895 C 0 0 0 0 0 0 -2.5959 2.0585 2.9894 C 0 0 0 0 0 0 -1.9130 3.2000 3.4482 C 0 0 0 0 0 0 -0.6579 3.5336 2.9112 C 0 0 0 0 0 0 -0.0870 2.7242 1.9129 C 0 0 0 0 0 0 -0.7621 1.5756 1.4451 C 0 0 0 0 0 0 -0.0973 0.7275 0.3644 C 0 0 0 0 0 0 -0.8096 0.7824 -0.9786 C 0 0 0 0 0 0 -1.1158 -0.4115 -1.6658 C 0 0 0 0 0 0 -1.7929 -0.3675 -2.8993 C 0 0 0 0 0 0 -2.1572 0.8718 -3.4594 C 0 0 0 0 0 0 -1.8446 2.0670 -2.7837 C 0 0 0 0 0 0 -1.1722 2.0228 -1.5469 C 0 0 0 0 0 0 -7.1914 -4.6124 0.6357 C 0 0 0 0 0 0 -8.2241 -4.2731 -0.1359 F 0 0 0 0 0 0 -7.3237 -5.8867 1.0057 F 0 0 0 0 0 0 -3.8290 -6.9052 -2.7119 H 0 0 0 0 0 0 -4.6498 -5.8009 -3.8262 H 0 0 0 0 0 0 -2.9424 -5.5638 -3.4421 H 0 0 0 0 0 0 -6.1857 -6.0240 -1.4931 H 0 0 0 0 0 0 -2.3339 -0.3383 0.6309 H 0 0 0 0 0 0 -3.5636 1.8453 3.4175 H 0 0 0 0 0 0 -2.3583 3.8211 4.2117 H 0 0 0 0 0 0 -0.1349 4.4113 3.2631 H 0 0 0 0 0 0 0.8766 2.9931 1.5051 H 0 0 0 0 0 0 -0.0374 -0.3031 0.7172 H 0 0 0 0 0 0 0.9332 1.0511 0.2148 H 0 0 0 0 0 0 -0.8504 -1.3723 -1.2468 H 0 0 0 0 0 0 -2.0363 -1.2881 -3.4102 H 0 0 0 0 0 0 -2.6778 0.9052 -4.4055 H 0 0 0 0 0 0 -2.1250 3.0187 -3.2112 H 0 0 0 0 0 0 -0.9444 2.9445 -1.0306 H 0 0 0 0 0 0 -7.2371 -4.0006 1.5388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 46 1 0 0 0 M END > ZINC02768468 > -5.92197 > 5.9037e-05 > 1 > ZINC02768468-1480 $$$$ ZINC02768984 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -1.7856 -3.5703 0.4055 C 0 0 0 0 0 0 -0.7395 -2.5233 0.0835 C 0 0 0 0 0 0 0.5221 -2.9094 -0.4109 C 0 0 0 0 0 0 1.4927 -1.9334 -0.7063 C 0 0 0 0 0 0 1.2149 -0.5662 -0.5106 C 0 0 0 0 0 0 -0.0521 -0.1736 -0.0117 C 0 0 0 0 0 0 -1.0231 -1.1570 0.2837 C 0 0 0 0 0 0 -0.3483 1.2686 0.1965 C 0 0 0 0 0 0 -1.4380 1.6303 0.6428 O 0 0 0 0 0 0 0.7771 2.1710 -0.1764 C 0 0 0 0 0 0 1.9439 1.6844 -0.6430 C 0 0 0 0 0 0 2.1991 0.3478 -0.8143 O 0 0 0 0 0 0 0.5702 3.6092 -0.0237 C 0 0 0 0 0 0 -0.4611 4.2578 0.3884 N 0 0 0 0 0 0 -0.3702 5.6104 0.4362 N 0 0 0 0 0 0 -1.3851 6.4227 0.7628 C 0 0 0 0 0 0 -2.5225 6.0300 1.0063 O 0 0 0 0 0 0 -1.0155 7.8608 0.7467 C 0 0 0 0 0 0 0.1538 8.3907 1.2408 C 0 0 0 0 0 0 0.2730 10.1131 1.0703 S 0 0 0 0 0 0 -1.3267 10.1884 0.3410 C 0 0 0 0 0 0 -1.9177 8.8840 0.2410 C 0 0 0 0 0 0 -3.2153 8.8313 -0.3275 C 0 0 0 0 0 0 -3.8934 9.9830 -0.7698 C 0 0 0 0 0 0 -3.2817 11.2428 -0.6599 C 0 0 0 0 0 0 -1.9956 11.3450 -0.1021 C 0 0 0 0 0 0 -1.7035 -3.8753 1.4489 H 0 0 0 0 0 0 -2.7901 -3.1791 0.2404 H 0 0 0 0 0 0 -1.6619 -4.4530 -0.2224 H 0 0 0 0 0 0 0.7517 -3.9538 -0.5651 H 0 0 0 0 0 0 2.4584 -2.2337 -1.0854 H 0 0 0 0 0 0 -1.9897 -0.8579 0.6660 H 0 0 0 0 0 0 2.7928 2.2875 -0.9309 H 0 0 0 0 0 0 1.4604 4.1651 -0.3225 H 0 0 0 0 0 0 0.5136 6.0178 0.1794 H 0 0 0 0 0 0 0.9645 7.8631 1.7216 H 0 0 0 0 0 0 -3.7034 7.8705 -0.4110 H 0 0 0 0 0 0 -4.8852 9.8968 -1.1916 H 0 0 0 0 0 0 -3.8017 12.1288 -0.9980 H 0 0 0 0 0 0 -1.5172 12.3083 -0.0067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC02768984 > 15.3156 > 5.83818e-05 > 1 > ZINC02768984-1481 $$$$ ZINC02783453 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.1562 10.6265 -4.8498 C 0 0 0 0 0 0 0.0598 9.8780 -5.3198 C 0 0 0 0 0 0 -0.4800 8.8452 -4.5288 C 0 0 0 0 0 0 0.0749 8.5582 -3.2637 C 0 0 0 0 0 0 1.1746 9.3087 -2.7965 C 0 0 0 0 0 0 1.7135 10.3412 -3.5884 C 0 0 0 0 0 0 -0.5020 7.4435 -2.4146 C 0 0 0 0 0 0 0.1747 6.0976 -2.7049 C 0 0 0 0 0 0 -0.3936 5.0370 -1.8746 N 0 0 0 0 0 0 0.0171 3.7442 -1.8645 C 0 0 0 0 0 0 1.2031 3.1275 -2.8702 S 0 0 0 0 0 0 -0.7750 3.0135 -1.0217 N 0 0 0 0 0 0 -1.0022 1.5667 -1.1845 C 0 0 0 0 0 0 -0.2776 0.7561 -0.0912 C 0 0 0 0 0 0 -0.6661 1.2484 1.2380 N 0 0 0 0 0 0 -0.3800 2.6817 1.3942 C 0 0 0 0 0 0 -1.1340 3.4947 0.3255 C 0 0 0 0 0 0 -1.2048 0.4302 2.1775 C 0 0 0 0 0 0 -1.1820 -0.7964 2.0705 O 0 0 0 0 0 0 -1.8541 1.0167 3.3760 C 0 0 0 0 0 0 -1.9041 0.5482 4.6614 C 0 0 0 0 0 0 -2.7041 1.4616 5.4035 C 0 0 0 0 0 0 -3.1093 2.4134 4.5124 C 0 0 0 0 0 0 -2.6132 2.1506 3.2722 O 0 0 0 0 0 0 1.5709 11.4177 -5.4576 H 0 0 0 0 0 0 -0.3660 10.0950 -6.2888 H 0 0 0 0 0 0 -1.3188 8.2741 -4.9000 H 0 0 0 0 0 0 1.6118 9.0950 -1.8317 H 0 0 0 0 0 0 2.5564 10.9137 -3.2291 H 0 0 0 0 0 0 -1.5747 7.3768 -2.6020 H 0 0 0 0 0 0 -0.3871 7.7064 -1.3621 H 0 0 0 0 0 0 1.2471 6.1750 -2.5167 H 0 0 0 0 0 0 0.0526 5.8409 -3.7587 H 0 0 0 0 0 0 -1.1755 5.2645 -1.2821 H 0 0 0 0 0 0 -0.7175 1.2048 -2.1731 H 0 0 0 0 0 0 -2.0753 1.3860 -1.1131 H 0 0 0 0 0 0 -0.5031 -0.3029 -0.2290 H 0 0 0 0 0 0 0.8034 0.8484 -0.2053 H 0 0 0 0 0 0 0.6943 2.8258 1.2681 H 0 0 0 0 0 0 -0.5921 3.0682 2.3895 H 0 0 0 0 0 0 -0.9098 4.5510 0.4754 H 0 0 0 0 0 0 -2.2105 3.3845 0.4650 H 0 0 0 0 0 0 -1.4201 -0.3519 5.0130 H 0 0 0 0 0 0 -2.9615 1.4189 6.4521 H 0 0 0 0 0 0 -3.7298 3.2953 4.5866 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 M END > ZINC02783453 > 49.5249 > 7.22898e-05 > 1 > ZINC02783453-1482 $$$$ ZINC02787332 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 11.0950 -2.5355 0.6431 C 0 0 0 0 0 0 12.4890 -2.4127 0.8074 C 0 0 0 0 0 0 13.3048 -3.5589 0.8156 C 0 0 0 0 0 0 12.7256 -4.8310 0.6592 C 0 0 0 0 0 0 11.3323 -4.9542 0.4950 C 0 0 0 0 0 0 10.5026 -3.8147 0.4848 C 0 0 0 0 0 0 9.1527 -4.0339 0.3184 O 0 0 0 0 0 0 8.3074 -2.9259 0.3040 C 0 0 0 0 0 0 6.9437 -3.3847 0.1189 N 0 0 0 0 0 0 6.4669 -4.6723 -0.0265 C 0 0 0 0 0 0 5.1113 -4.5905 -0.1719 C 0 0 0 0 0 0 4.8417 -3.1944 -0.1020 C 0 0 0 0 0 0 5.9471 -2.4736 0.0728 N 0 0 0 0 0 0 3.4406 -2.6660 -0.2206 C 0 0 0 0 0 0 2.4799 -3.4175 -0.3850 O 0 0 0 0 0 0 3.3962 -1.3294 -0.1279 N 0 0 0 0 0 0 2.2992 -0.4272 -0.1882 C 0 0 0 0 0 0 2.5993 0.9494 -0.1075 C 0 0 0 0 0 0 1.5728 1.9109 -0.1632 C 0 0 0 0 0 0 0.2319 1.5103 -0.3011 C 0 0 0 0 0 0 -0.0851 0.1287 -0.3582 C 0 0 0 0 0 0 0.9464 -0.8295 -0.3138 C 0 0 0 0 0 0 -1.3889 -0.3003 -0.4653 O 0 0 0 0 0 0 -2.3622 0.6880 -0.1484 C 0 0 0 0 0 0 -2.0013 2.0054 -0.8519 C 0 0 0 0 0 0 -0.7475 2.4745 -0.3684 O 0 0 0 0 0 0 15.0102 -3.4039 1.0169 Cl 0 0 0 0 0 0 10.5065 -1.6311 0.6428 H 0 0 0 0 0 0 12.9362 -1.4369 0.9277 H 0 0 0 0 0 0 13.3507 -5.7117 0.6653 H 0 0 0 0 0 0 10.8940 -5.9342 0.3754 H 0 0 0 0 0 0 8.5542 -2.2608 -0.5251 H 0 0 0 0 0 0 8.3559 -2.3889 1.2527 H 0 0 0 0 0 0 7.1268 -5.5282 -0.0141 H 0 0 0 0 0 0 4.4049 -5.3965 -0.3085 H 0 0 0 0 0 0 4.3211 -0.9411 -0.0024 H 0 0 0 0 0 0 3.6217 1.2834 -0.0067 H 0 0 0 0 0 0 1.8127 2.9623 -0.1087 H 0 0 0 0 0 0 0.6643 -1.8694 -0.3690 H 0 0 0 0 0 0 -3.3410 0.3373 -0.4758 H 0 0 0 0 0 0 -2.4125 0.8259 0.9327 H 0 0 0 0 0 0 -1.9538 1.8673 -1.9331 H 0 0 0 0 0 0 -2.7611 2.7620 -0.6555 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02787332 > 19.8216 > 9.14484e-05 > 1 > ZINC02787332-1483 $$$$ ZINC02787786 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.2288 2.3194 0.0147 C 0 0 0 0 0 0 2.4886 1.6893 0.0570 C 0 0 0 0 0 0 2.5768 0.2876 0.1312 C 0 0 0 0 0 0 1.4039 -0.4869 0.1632 C 0 0 0 0 0 0 0.1443 0.1418 0.1210 C 0 0 0 0 0 0 0.0402 1.5457 0.0466 C 0 0 0 0 0 0 -1.2331 2.0705 0.0098 O 0 0 0 0 0 0 -1.3673 3.4558 -0.0639 C 0 0 0 0 0 0 -2.7798 3.7849 -0.0915 N 0 0 0 0 0 0 -3.8743 2.9438 -0.0554 C 0 0 0 0 0 0 -4.9917 3.7276 -0.1047 C 0 0 0 0 0 0 -4.4789 5.0542 -0.1705 C 0 0 0 0 0 0 -3.1480 5.0827 -0.1623 N 0 0 0 0 0 0 -5.3983 6.2404 -0.2395 C 0 0 0 0 0 0 -6.6222 6.1064 -0.2416 O 0 0 0 0 0 0 -4.7243 7.3978 -0.2951 N 0 0 0 0 0 0 -5.1828 8.7405 -0.3691 C 0 0 0 0 0 0 -4.1906 9.7531 -0.4177 C 0 0 0 0 0 0 -4.5439 11.1181 -0.4921 C 0 0 0 0 0 0 -5.9076 11.4510 -0.5173 C 0 0 0 0 0 0 -6.8869 10.4688 -0.4702 C 0 0 0 0 0 0 -6.5552 9.1051 -0.3956 C 0 0 0 0 0 0 -8.2683 11.0621 -0.5082 C 0 0 0 0 0 0 -8.0174 12.5618 -0.7975 C 0 0 0 0 0 0 -6.5065 12.8285 -0.5928 C 0 0 0 0 0 0 3.7882 -0.3137 0.1716 F 0 0 0 0 0 0 1.2065 3.3967 -0.0419 H 0 0 0 0 0 0 3.3929 2.2789 0.0327 H 0 0 0 0 0 0 1.4737 -1.5629 0.2201 H 0 0 0 0 0 0 -0.7529 -0.4592 0.1459 H 0 0 0 0 0 0 -0.9274 3.9352 0.8121 H 0 0 0 0 0 0 -0.9143 3.8413 -0.9787 H 0 0 0 0 0 0 -3.7649 1.8701 0.0017 H 0 0 0 0 0 0 -6.0261 3.4163 -0.0960 H 0 0 0 0 0 0 -3.7259 7.2428 -0.2800 H 0 0 0 0 0 0 -3.1432 9.4898 -0.3981 H 0 0 0 0 0 0 -3.7846 11.8853 -0.5285 H 0 0 0 0 0 0 -7.3506 8.3767 -0.3606 H 0 0 0 0 0 0 -8.8836 10.5898 -1.2748 H 0 0 0 0 0 0 -8.7474 10.9190 0.4610 H 0 0 0 0 0 0 -8.2576 12.7505 -1.8445 H 0 0 0 0 0 0 -8.6500 13.2208 -0.2023 H 0 0 0 0 0 0 -6.3202 13.3536 0.3446 H 0 0 0 0 0 0 -6.0749 13.4072 -1.4101 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02787786 > 21.89 > 9.4593e-05 > 1 > ZINC02787786-1484 $$$$ ZINC02788841 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -0.4379 0.8230 -1.9651 C 0 0 0 0 0 0 0.0151 1.7551 -1.0116 C 0 0 0 0 0 0 0.4068 1.3227 0.2705 C 0 0 0 0 0 0 0.3498 -0.0444 0.6098 C 0 0 0 0 0 0 -0.1061 -0.9802 -0.3527 C 0 0 0 0 0 0 -0.4992 -0.5450 -1.6366 C 0 0 0 0 0 0 -0.1577 -2.4324 0.0310 C 0 0 0 0 0 0 -0.5969 -3.2860 -0.7479 O 0 0 0 0 0 0 0.2929 -2.7226 1.2744 N 0 0 0 0 0 0 0.6986 -1.7124 2.1703 C 0 0 0 0 0 0 0.7409 -0.4449 1.8973 N 0 0 0 0 0 0 1.1497 -2.2327 3.8531 S 0 0 0 0 0 0 0.2961 -4.0973 1.6151 N 0 0 0 0 0 0 1.4038 -4.8439 1.4883 C 0 0 0 0 0 0 2.5191 -4.3521 1.3316 O 0 0 0 0 0 0 1.2407 -6.3662 1.5302 C 0 0 0 0 0 0 0.1586 -6.7871 2.4123 N 0 0 0 0 0 0 -1.1795 -6.8879 2.0520 C 0 0 0 0 0 0 -1.8436 -6.6296 0.8370 C 0 0 0 0 0 0 -3.2378 -6.7995 0.7573 C 0 0 0 0 0 0 -3.9567 -7.2248 1.8906 C 0 0 0 0 0 0 -3.2866 -7.4782 3.1051 C 0 0 0 0 0 0 -1.8868 -7.3114 3.2164 C 0 0 0 0 0 0 -0.9333 -7.4601 4.2747 C 0 0 0 0 0 0 0.2859 -7.1188 3.7580 C 0 0 0 0 0 0 1.5714 -7.1165 4.5240 C 0 0 0 0 0 0 1.3262 -7.2422 6.0422 C 0 0 0 0 0 0 0.1967 -8.2408 6.3808 C 0 0 0 0 0 0 -1.1409 -7.8742 5.7010 C 0 0 0 0 0 0 -0.7372 1.1565 -2.9484 H 0 0 0 0 0 0 0.0632 2.8046 -1.2633 H 0 0 0 0 0 0 0.7528 2.0459 0.9952 H 0 0 0 0 0 0 -0.8455 -1.2608 -2.3692 H 0 0 0 0 0 0 1.4581 -1.0125 4.2991 H 0 0 0 0 0 0 -0.6369 -4.4828 1.6161 H 0 0 0 0 0 0 1.0449 -6.7314 0.5219 H 0 0 0 0 0 0 2.1748 -6.8271 1.8518 H 0 0 0 0 0 0 -1.2950 -6.3061 -0.0362 H 0 0 0 0 0 0 -3.7559 -6.6064 -0.1725 H 0 0 0 0 0 0 -5.0282 -7.3579 1.8281 H 0 0 0 0 0 0 -3.8466 -7.8010 3.9697 H 0 0 0 0 0 0 2.1813 -7.9558 4.1881 H 0 0 0 0 0 0 2.1437 -6.2117 4.3153 H 0 0 0 0 0 0 2.2516 -7.5124 6.5518 H 0 0 0 0 0 0 1.0388 -6.2643 6.4307 H 0 0 0 0 0 0 0.5038 -9.2314 6.0420 H 0 0 0 0 0 0 0.0597 -8.3177 7.4600 H 0 0 0 0 0 0 -1.6097 -7.0554 6.2477 H 0 0 0 0 0 0 -1.8316 -8.7160 5.7612 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02788841 > -14.3154 > 8.95399e-05 > 1 > ZINC02788841-1485 $$$$ ZINC02789690 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.7608 2.9402 5.3789 C 0 0 0 0 0 0 -1.7470 3.8053 4.6596 C 0 0 0 0 0 0 -1.9959 4.2464 3.3451 C 0 0 0 0 0 0 -1.0506 5.0500 2.6802 C 0 0 0 0 0 0 0.1568 5.4148 3.3141 C 0 0 0 0 0 0 0.3897 4.9870 4.6390 C 0 0 0 0 0 0 -0.5549 4.1849 5.3073 C 0 0 0 0 0 0 1.1648 6.2321 2.5547 C 0 0 1 0 0 0 0.6941 7.1478 2.2013 H 0 0 0 0 0 0 2.6303 6.3079 2.9134 C 0 0 0 0 0 0 2.2093 5.6057 1.6366 C 0 0 1 0 0 0 2.4539 6.1308 0.7157 H 0 0 0 0 0 0 2.4959 4.1392 1.6194 C 0 0 0 0 0 0 3.6463 3.7056 1.6292 O 0 0 0 0 0 0 1.4264 3.3350 1.5532 N 0 0 0 0 0 0 1.5487 1.9445 1.3070 N 0 0 0 0 0 0 1.3272 1.5566 0.0288 C 0 0 0 0 0 0 0.9755 2.3317 -0.8672 O 0 0 0 0 0 0 1.5161 0.0907 -0.2450 C 0 0 0 0 0 0 1.3715 -0.4386 -1.5455 C 0 0 0 0 0 0 1.5552 -1.8170 -1.7689 C 0 0 0 0 0 0 1.8823 -2.6656 -0.6937 C 0 0 0 0 0 0 2.0259 -2.1393 0.6049 C 0 0 0 0 0 0 1.8447 -0.7610 0.8394 C 0 0 0 0 0 0 1.9887 -0.2661 2.1447 N 0 0 0 0 0 0 1.8415 1.0105 2.3230 C 0 0 0 0 0 0 1.9747 1.6428 4.0218 S 0 0 0 0 0 0 -3.3413 2.3472 4.6716 H 0 0 0 0 0 0 -2.2669 2.2532 6.0668 H 0 0 0 0 0 0 -3.4486 3.5637 5.9506 H 0 0 0 0 0 0 -2.9139 3.9740 2.8438 H 0 0 0 0 0 0 -1.2561 5.3841 1.6728 H 0 0 0 0 0 0 1.2984 5.2619 5.1539 H 0 0 0 0 0 0 -0.3572 3.8610 6.3191 H 0 0 0 0 0 0 3.0135 5.6849 3.7198 H 0 0 0 0 0 0 3.1450 7.2578 2.7877 H 0 0 0 0 0 0 0.4679 3.6455 1.5105 H 0 0 0 0 0 0 1.1222 0.2133 -2.3712 H 0 0 0 0 0 0 1.4466 -2.2220 -2.7648 H 0 0 0 0 0 0 2.0245 -3.7227 -0.8645 H 0 0 0 0 0 0 2.2773 -2.7985 1.4235 H 0 0 0 0 0 0 2.2578 0.4670 4.5869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 M END > ZINC02789690 > 8_S_5_11_10_9 > 11_R_13_8_10_12 > -14.8163 > 0.000148838 > 1 > 8_S_5_11_10_9 > 11_R_13_8_10_12 > 8_S_5_11_10_9 > 11_R_13_8_10_12 > ZINC02789690-1486 $$$$ ZINC02789691 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.1076 -9.4419 -3.3428 C 0 0 0 0 0 0 -0.2208 -8.2318 -3.1353 C 0 0 0 0 0 0 -0.3142 -7.1274 -4.0044 C 0 0 0 0 0 0 0.5133 -6.0045 -3.8119 C 0 0 0 0 0 0 1.4467 -5.9663 -2.7535 C 0 0 0 0 0 0 1.5325 -7.0797 -1.8864 C 0 0 0 0 0 0 0.7069 -8.2048 -2.0758 C 0 0 0 0 0 0 2.3111 -4.7473 -2.5719 C 0 0 2 0 0 0 2.2136 -4.0734 -3.4227 H 0 0 0 0 0 0 3.6687 -4.7981 -1.9109 C 0 0 0 0 0 0 2.5032 -4.1294 -1.2025 C 0 0 1 0 0 0 2.0729 -4.6605 -0.3555 H 0 0 0 0 0 0 2.5182 -2.6403 -1.1224 C 0 0 0 0 0 0 3.0319 -1.9261 -1.9829 O 0 0 0 0 0 0 1.9297 -2.1365 -0.0280 N 0 0 0 0 0 0 1.6151 -0.7539 0.0580 N 0 0 0 0 0 0 0.3307 -0.4323 -0.2248 C 0 0 0 0 0 0 -0.5421 -1.2750 -0.4580 O 0 0 0 0 0 0 0.0131 1.0366 -0.2197 C 0 0 0 0 0 0 -1.2732 1.5116 -0.5545 C 0 0 0 0 0 0 -1.5378 2.8948 -0.5413 C 0 0 0 0 0 0 -0.5184 3.8020 -0.1935 C 0 0 0 0 0 0 0.7655 3.3295 0.1420 C 0 0 0 0 0 0 1.0412 1.9470 0.1316 C 0 0 0 0 0 0 2.3277 1.5047 0.4770 N 0 0 0 0 0 0 2.5569 0.2287 0.4310 C 0 0 0 0 0 0 4.2027 -0.3514 0.9400 S 0 0 0 0 0 0 -0.6228 -10.1521 -4.0129 H 0 0 0 0 0 0 -1.3100 -9.9441 -2.3965 H 0 0 0 0 0 0 -2.0635 -9.1529 -3.7807 H 0 0 0 0 0 0 -1.0200 -7.1350 -4.8224 H 0 0 0 0 0 0 0.4250 -5.1655 -4.4872 H 0 0 0 0 0 0 2.2320 -7.0838 -1.0645 H 0 0 0 0 0 0 0.7902 -9.0467 -1.4037 H 0 0 0 0 0 0 4.4470 -4.1558 -2.3203 H 0 0 0 0 0 0 4.0254 -5.7400 -1.5022 H 0 0 0 0 0 0 1.3499 -2.6792 0.5930 H 0 0 0 0 0 0 -2.0553 0.8153 -0.8236 H 0 0 0 0 0 0 -2.5218 3.2591 -0.7994 H 0 0 0 0 0 0 -0.7204 4.8632 -0.1842 H 0 0 0 0 0 0 1.5410 4.0337 0.4077 H 0 0 0 0 0 0 4.7157 0.8609 1.1643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 M END > ZINC02789691 > 8_R_5_11_10_9 > 11_R_13_8_10_12 > -16.5204 > 7.71907e-05 > 1 > 8_R_5_11_10_9 > 11_R_13_8_10_12 > 8_R_5_11_10_9 > 11_R_13_8_10_12 > ZINC02789691-1487 $$$$ ZINC02789692 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 8.1033 -0.8764 2.7897 C 0 0 0 0 0 0 6.9966 -0.1216 2.0830 C 0 0 0 0 0 0 6.6143 1.1585 2.5293 C 0 0 0 0 0 0 5.5844 1.8581 1.8715 C 0 0 0 0 0 0 4.9208 1.2930 0.7609 C 0 0 0 0 0 0 5.3095 0.0062 0.3229 C 0 0 0 0 0 0 6.3390 -0.6966 0.9781 C 0 0 0 0 0 0 3.8192 2.0637 0.0839 C 0 0 1 0 0 0 3.7576 3.0779 0.4775 H 0 0 0 0 0 0 3.4817 1.8936 -1.3786 C 0 0 0 0 0 0 2.5263 1.3821 -0.3145 C 0 0 2 0 0 0 2.4716 0.3028 -0.1857 H 0 0 0 0 0 0 1.2623 2.1455 -0.1076 C 0 0 0 0 0 0 1.1767 3.3621 -0.2723 O 0 0 0 0 0 0 0.2206 1.3985 0.2854 N 0 0 0 0 0 0 -1.1013 1.9169 0.2550 N 0 0 0 0 0 0 -1.8393 1.5613 -0.8230 C 0 0 0 0 0 0 -1.4391 0.7738 -1.6870 O 0 0 0 0 0 0 -3.2091 2.1744 -0.9025 C 0 0 0 0 0 0 -4.0595 1.9334 -2.0030 C 0 0 0 0 0 0 -5.3371 2.5243 -2.0474 C 0 0 0 0 0 0 -5.7644 3.3546 -0.9933 C 0 0 0 0 0 0 -4.9174 3.5952 0.1062 C 0 0 0 0 0 0 -3.6364 3.0090 0.1605 C 0 0 0 0 0 0 -2.8169 3.2612 1.2718 N 0 0 0 0 0 0 -1.6337 2.7293 1.2789 C 0 0 0 0 0 0 -0.5949 3.0018 2.7455 S 0 0 0 0 0 0 7.6896 -1.4830 3.5955 H 0 0 0 0 0 0 8.6291 -1.5349 2.0978 H 0 0 0 0 0 0 8.8326 -0.1876 3.2170 H 0 0 0 0 0 0 7.1085 1.6105 3.3772 H 0 0 0 0 0 0 5.3055 2.8392 2.2280 H 0 0 0 0 0 0 4.8217 -0.4573 -0.5213 H 0 0 0 0 0 0 6.6212 -1.6787 0.6272 H 0 0 0 0 0 0 4.0179 1.1507 -1.9637 H 0 0 0 0 0 0 3.1897 2.7851 -1.9317 H 0 0 0 0 0 0 0.2164 0.3907 0.2746 H 0 0 0 0 0 0 -3.7308 1.2976 -2.8134 H 0 0 0 0 0 0 -5.9878 2.3417 -2.8906 H 0 0 0 0 0 0 -6.7439 3.8090 -1.0273 H 0 0 0 0 0 0 -5.2546 4.2338 0.9102 H 0 0 0 0 0 0 -1.4587 3.7947 3.3844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 M END > ZINC02789692 > 8_S_5_11_10_9 > 11_S_13_8_10_12 > -16.7733 > 0.000105947 > 1 > 8_S_5_11_10_9 > 11_S_13_8_10_12 > 8_S_5_11_10_9 > 11_S_13_8_10_12 > ZINC02789692-1488 $$$$ ZINC02791752 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -2.6595 1.9797 6.1553 C 0 0 0 0 0 0 -1.4484 2.5964 6.5272 C 0 0 0 0 0 0 -0.6562 2.0334 7.5434 C 0 0 0 0 0 0 -1.0771 0.8551 8.1853 C 0 0 0 0 0 0 -2.2886 0.2412 7.8092 C 0 0 0 0 0 0 -3.0947 0.7913 6.7863 C 0 0 0 0 0 0 -4.3681 0.1401 6.4123 C 0 0 0 0 0 0 -5.2944 -0.2258 7.3650 C 0 0 0 0 0 0 -6.4937 -0.8454 6.9484 C 0 0 0 0 0 0 -6.7970 -1.1111 5.6859 N 0 0 0 0 0 0 -5.8930 -0.7622 4.7607 C 0 0 0 0 0 0 -4.6746 -0.1363 5.1047 N 0 0 0 0 0 0 -3.9111 0.1146 3.9880 N 0 0 0 0 0 0 -4.6371 -0.3371 2.9818 C 0 0 0 0 0 0 -5.8715 -0.8852 3.4048 C 0 0 0 0 0 0 -4.2122 -0.2772 1.5519 C 0 0 0 0 0 0 -4.9155 -0.6619 0.6195 O 0 0 0 0 0 0 -2.9922 0.2348 1.3994 N 0 0 0 0 0 0 -2.3126 0.4375 0.1336 C 0 0 0 0 0 0 -1.0973 1.3371 0.2788 C 0 0 0 0 0 0 -1.1634 2.5133 1.0750 C 0 0 0 0 0 0 -0.0372 3.3559 1.2169 C 0 0 0 0 0 0 1.1398 2.9933 0.5443 C 0 0 0 0 0 0 1.2075 1.8568 -0.2341 C 0 0 0 0 0 0 0.1042 1.0033 -0.3921 C 0 0 0 0 0 0 2.4499 1.7447 -0.7680 O 0 0 0 0 0 0 3.1710 2.8548 -0.2978 C 0 0 0 0 0 0 2.3371 3.6312 0.5238 O 0 0 0 0 0 0 0.5063 2.6242 7.9040 F 0 0 0 0 0 0 -3.2591 2.4206 5.3718 H 0 0 0 0 0 0 -1.1235 3.5007 6.0345 H 0 0 0 0 0 0 -0.4659 0.4243 8.9645 H 0 0 0 0 0 0 -2.5976 -0.6669 8.3060 H 0 0 0 0 0 0 -5.1119 -0.0287 8.4165 H 0 0 0 0 0 0 -7.2357 -1.1330 7.6875 H 0 0 0 0 0 0 -6.6251 -1.3124 2.7627 H 0 0 0 0 0 0 -2.5335 0.4888 2.2639 H 0 0 0 0 0 0 -2.9966 0.8890 -0.5877 H 0 0 0 0 0 0 -2.0214 -0.5336 -0.2700 H 0 0 0 0 0 0 -2.0831 2.7781 1.5770 H 0 0 0 0 0 0 -0.0768 4.2514 1.8190 H 0 0 0 0 0 0 0.1827 0.1191 -1.0074 H 0 0 0 0 0 0 3.5124 3.4539 -1.1428 H 0 0 0 0 0 0 4.0343 2.5142 0.2751 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02791752 > -20.1072 > 0.000114294 > 1 > ZINC02791752-1489 $$$$ ZINC02792524 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.0345 3.5411 -1.0610 C 0 0 0 0 0 0 2.6583 2.2285 -0.6714 O 0 0 0 0 0 0 1.5079 1.6956 -1.2099 C 0 0 0 0 0 0 0.6773 2.3655 -2.1426 C 0 0 0 0 0 0 -0.4807 1.7393 -2.6433 C 0 0 0 0 0 0 -0.8233 0.4413 -2.2216 C 0 0 0 0 0 0 -0.0048 -0.2352 -1.2945 C 0 0 0 0 0 0 1.1531 0.3967 -0.7949 C 0 0 0 0 0 0 -0.3558 -1.6429 -0.8420 C 0 0 0 0 0 0 0.5140 -2.6368 -1.4482 N 0 0 0 0 0 0 1.0623 -2.6466 -2.7163 C 0 0 0 0 0 0 1.7766 -3.8079 -2.8084 C 0 0 0 0 0 0 1.5833 -4.4751 -1.5674 C 0 0 0 0 0 0 0.8248 -3.7587 -0.7531 N 0 0 0 0 0 0 2.5192 -4.2786 -3.9369 N 0 0 0 0 0 0 1.8834 -4.3574 -5.1396 C 0 0 0 0 0 0 0.7444 -3.9254 -5.3436 O 0 0 0 0 0 0 2.6387 -5.0191 -6.2593 C 0 0 0 0 0 0 2.0644 -5.1820 -7.5391 C 0 0 0 0 0 0 2.7924 -5.8189 -8.5628 C 0 0 0 0 0 0 4.0933 -6.2939 -8.3083 C 0 0 0 0 0 0 4.6676 -6.1315 -7.0325 C 0 0 0 0 0 0 3.9451 -5.4948 -6.0029 C 0 0 0 0 0 0 4.5433 -5.3316 -4.7490 N 0 0 0 0 0 0 3.8529 -4.7481 -3.8189 C 0 0 0 0 0 0 4.7263 -4.4421 -2.2525 S 0 0 0 0 0 0 3.2255 3.5991 -2.1334 H 0 0 0 0 0 0 2.2718 4.2718 -0.7886 H 0 0 0 0 0 0 3.9548 3.8187 -0.5472 H 0 0 0 0 0 0 0.9065 3.3608 -2.4906 H 0 0 0 0 0 0 -1.1079 2.2575 -3.3542 H 0 0 0 0 0 0 -1.7126 -0.0312 -2.6147 H 0 0 0 0 0 0 1.7844 -0.1213 -0.0868 H 0 0 0 0 0 0 -0.2713 -1.7052 0.2441 H 0 0 0 0 0 0 -1.3878 -1.8848 -1.0978 H 0 0 0 0 0 0 0.8995 -1.8460 -3.4241 H 0 0 0 0 0 0 1.9571 -5.4334 -1.2361 H 0 0 0 0 0 0 1.0643 -4.8210 -7.7346 H 0 0 0 0 0 0 2.3519 -5.9438 -9.5416 H 0 0 0 0 0 0 4.6528 -6.7826 -9.0925 H 0 0 0 0 0 0 5.6678 -6.4959 -6.8467 H 0 0 0 0 0 0 5.8844 -4.9934 -2.6250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 15 25 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 M END > ZINC02792524 > 23.8977 > 0.000153895 > 1 > ZINC02792524-1490 $$$$ ZINC02793572 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.5080 12.2803 0.1689 C 0 0 0 0 0 0 -6.7566 10.9028 0.5882 N 0 0 0 0 0 0 -8.0850 10.6771 1.1535 C 0 0 0 0 0 0 -5.8288 9.9175 0.4668 C 0 0 0 0 0 0 -4.4715 10.2223 0.2102 C 0 0 0 0 0 0 -3.5076 9.2037 0.0838 C 0 0 0 0 0 0 -3.8813 7.8461 0.2117 C 0 0 0 0 0 0 -5.2319 7.5351 0.4657 C 0 0 0 0 0 0 -6.1924 8.5564 0.5926 C 0 0 0 0 0 0 -2.9767 6.7577 0.0956 N 0 0 0 0 0 0 -1.6516 6.7290 -0.1021 C 0 0 0 0 0 0 -0.9151 7.7072 -0.2220 O 0 0 0 0 0 0 -1.1337 5.3285 -0.1550 C 0 0 0 0 0 0 0.2381 5.0114 -0.3076 C 0 0 0 0 0 0 0.3150 3.6521 -0.3040 C 0 0 0 0 0 0 1.3475 2.8045 -0.4053 N 0 0 0 0 0 0 1.0658 1.5103 -0.3581 C 0 0 0 0 0 0 -0.2373 0.9849 -0.2114 C 0 0 0 0 0 0 -1.2997 1.8575 -0.1158 C 0 0 0 0 0 0 -1.0142 3.1978 -0.1589 N 0 0 0 0 0 0 -1.8946 4.2522 -0.0644 N 0 0 0 0 0 0 -2.6858 1.3687 0.0373 C 0 0 0 0 0 0 -3.7243 1.8199 -0.8095 C 0 0 0 0 0 0 -5.0402 1.3381 -0.6619 C 0 0 0 0 0 0 -5.3345 0.3919 0.3356 C 0 0 0 0 0 0 -4.3119 -0.0716 1.1826 C 0 0 0 0 0 0 -2.9972 0.4130 1.0313 C 0 0 0 0 0 0 -6.5971 -0.0722 0.4797 F 0 0 0 0 0 0 -6.0030 12.3062 -0.7977 H 0 0 0 0 0 0 -7.4321 12.8491 0.0597 H 0 0 0 0 0 0 -5.8811 12.7938 0.8990 H 0 0 0 0 0 0 -8.7291 10.1801 0.4271 H 0 0 0 0 0 0 -8.0256 10.0531 2.0462 H 0 0 0 0 0 0 -8.5682 11.6091 1.4493 H 0 0 0 0 0 0 -4.1397 11.2444 0.1151 H 0 0 0 0 0 0 -2.4880 9.4979 -0.1108 H 0 0 0 0 0 0 -5.5484 6.5074 0.5657 H 0 0 0 0 0 0 -7.2160 8.2708 0.7780 H 0 0 0 0 0 0 -3.3460 5.8191 0.1730 H 0 0 0 0 0 0 1.0430 5.7233 -0.4004 H 0 0 0 0 0 0 1.9122 0.8349 -0.4418 H 0 0 0 0 0 0 -0.4004 -0.0878 -0.1887 H 0 0 0 0 0 0 -3.5096 2.5478 -1.5789 H 0 0 0 0 0 0 -5.8263 1.6924 -1.3122 H 0 0 0 0 0 0 -4.5410 -0.7980 1.9482 H 0 0 0 0 0 0 -2.2213 0.0528 1.6912 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 21 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02793572 > -15.9586 > 0.000126537 > 1 > ZINC02793572-1491 $$$$ ZINC02794659 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.4196 2.1173 0.1817 C 0 0 0 0 0 0 3.0468 2.4690 0.1016 O 0 0 0 0 0 0 2.1092 1.4576 0.0670 C 0 0 0 0 0 0 2.4399 0.0810 0.0998 C 0 0 0 0 0 0 1.4348 -0.9017 0.0613 C 0 0 0 0 0 0 0.0747 -0.5261 -0.0095 C 0 0 0 0 0 0 -0.2551 0.8446 -0.0446 C 0 0 0 0 0 0 0.7512 1.8424 -0.0058 C 0 0 0 0 0 0 0.4861 3.1967 -0.0361 O 0 0 0 0 0 0 -0.8659 3.6248 -0.0921 C 0 0 0 0 0 0 -1.0013 -1.4534 -0.0571 N 0 0 0 0 0 0 -1.0196 -2.7905 0.0299 C 0 0 0 0 0 0 -0.0412 -3.5203 0.1837 O 0 0 0 0 0 0 -2.4101 -3.3274 -0.0718 C 0 0 0 0 0 0 -2.7238 -4.7042 0.0343 C 0 0 0 0 0 0 -4.0756 -4.7958 -0.1007 C 0 0 0 0 0 0 -4.9187 -5.8366 -0.0770 N 0 0 0 0 0 0 -6.2064 -5.5674 -0.2380 C 0 0 0 0 0 0 -6.7293 -4.2693 -0.4312 C 0 0 0 0 0 0 -5.8605 -3.2001 -0.4642 C 0 0 0 0 0 0 -4.5276 -3.4718 -0.2930 N 0 0 0 0 0 0 -3.4805 -2.5781 -0.2674 N 0 0 0 0 0 0 -6.3456 -1.8189 -0.6645 C 0 0 0 0 0 0 -5.7905 -0.9800 -1.6582 C 0 0 0 0 0 0 -6.2676 0.3322 -1.8474 C 0 0 0 0 0 0 -7.3129 0.8226 -1.0449 C 0 0 0 0 0 0 -7.8802 -0.0011 -0.0562 C 0 0 0 0 0 0 -7.4001 -1.3130 0.1294 C 0 0 0 0 0 0 -7.7720 2.0826 -1.2238 F 0 0 0 0 0 0 4.6355 1.5574 1.0926 H 0 0 0 0 0 0 4.7335 1.5353 -0.6857 H 0 0 0 0 0 0 5.0216 3.0256 0.2036 H 0 0 0 0 0 0 3.4640 -0.2528 0.1539 H 0 0 0 0 0 0 1.7398 -1.9367 0.0851 H 0 0 0 0 0 0 -1.2966 1.1187 -0.1006 H 0 0 0 0 0 0 -0.8964 4.7143 -0.1011 H 0 0 0 0 0 0 -1.3579 3.2746 -1.0004 H 0 0 0 0 0 0 -1.4279 3.2872 0.7797 H 0 0 0 0 0 0 -1.9408 -1.0930 -0.1636 H 0 0 0 0 0 0 -2.0159 -5.5018 0.1958 H 0 0 0 0 0 0 -6.8781 -6.4206 -0.2168 H 0 0 0 0 0 0 -7.7956 -4.1183 -0.5656 H 0 0 0 0 0 0 -4.9860 -1.3464 -2.2798 H 0 0 0 0 0 0 -5.8341 0.9653 -2.6074 H 0 0 0 0 0 0 -8.6829 0.3783 0.5588 H 0 0 0 0 0 0 -7.8408 -1.9344 0.8955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02794659 > -5.20699 > 0.000107146 > 1 > ZINC02794659-1492 $$$$ ZINC02794695 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.1820 -2.8295 -0.0098 C 0 0 0 0 0 0 1.3502 -2.0101 0.7980 O 0 0 0 0 0 0 1.3740 -0.6494 0.5844 C 0 0 0 0 0 0 0.5375 0.1383 1.3992 C 0 0 0 0 0 0 0.4961 1.5380 1.2531 C 0 0 0 0 0 0 1.3017 2.1751 0.2849 C 0 0 0 0 0 0 2.1361 1.3932 -0.5393 C 0 0 0 0 0 0 2.1756 -0.0074 -0.3919 C 0 0 0 0 0 0 1.2692 3.6853 0.1181 C 0 0 0 0 0 0 1.2394 4.3744 1.3942 N 0 0 0 0 0 0 1.1526 5.6928 1.5603 C 0 0 0 0 0 0 1.0937 6.4976 0.6324 O 0 0 0 0 0 0 1.1410 6.0924 2.9986 C 0 0 0 0 0 0 1.0950 7.4388 3.4325 C 0 0 0 0 0 0 1.0932 7.3956 4.7935 C 0 0 0 0 0 0 1.0530 8.3546 5.7283 N 0 0 0 0 0 0 1.0586 7.9576 6.9927 C 0 0 0 0 0 0 1.1039 6.6064 7.4022 C 0 0 0 0 0 0 1.1526 5.6202 6.4404 C 0 0 0 0 0 0 1.1447 6.0250 5.1304 N 0 0 0 0 0 0 1.1705 5.2363 4.0035 N 0 0 0 0 0 0 1.1973 4.1886 6.8068 C 0 0 0 0 0 0 2.1574 3.3121 6.2502 C 0 0 0 0 0 0 2.1942 1.9513 6.6141 C 0 0 0 0 0 0 1.2714 1.4483 7.5481 C 0 0 0 0 0 0 0.3139 2.3074 8.1160 C 0 0 0 0 0 0 0.2799 3.6674 7.7479 C 0 0 0 0 0 0 1.3051 0.1427 7.9011 F 0 0 0 0 0 0 2.0503 -3.8719 0.2801 H 0 0 0 0 0 0 1.9200 -2.7455 -1.0654 H 0 0 0 0 0 0 3.2359 -2.5813 0.1229 H 0 0 0 0 0 0 -0.0816 -0.3409 2.1436 H 0 0 0 0 0 0 -0.1628 2.1149 1.8860 H 0 0 0 0 0 0 2.7549 1.8641 -1.2895 H 0 0 0 0 0 0 2.8303 -0.5673 -1.0416 H 0 0 0 0 0 0 2.1397 4.0219 -0.4478 H 0 0 0 0 0 0 0.3870 3.9568 -0.4645 H 0 0 0 0 0 0 1.2925 3.8457 2.2541 H 0 0 0 0 0 0 1.0627 8.3068 2.7936 H 0 0 0 0 0 0 1.0265 8.7454 7.7397 H 0 0 0 0 0 0 1.1136 6.3497 8.4566 H 0 0 0 0 0 0 2.8708 3.6862 5.5299 H 0 0 0 0 0 0 2.9283 1.2904 6.1774 H 0 0 0 0 0 0 -0.3945 1.9180 8.8322 H 0 0 0 0 0 0 -0.4650 4.3151 8.1869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 21 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02794695 > -29.4084 > 0.000125719 > 1 > ZINC02794695-1493 $$$$ ZINC02794712 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.1034 1.7180 0.8856 C 0 0 0 0 0 0 -0.0049 0.2582 0.4719 C 0 0 0 0 0 0 0.0695 -0.0621 -0.9002 C 0 0 0 0 0 0 0.1619 -1.4032 -1.3144 C 0 0 0 0 0 0 0.1800 -2.4322 -0.3563 C 0 0 0 0 0 0 0.1063 -2.1224 1.0146 C 0 0 0 0 0 0 0.0138 -0.7753 1.4423 C 0 0 0 0 0 0 -0.0655 -0.3962 2.8092 N 0 0 0 0 0 0 -0.0524 -1.1156 3.9387 C 0 0 0 0 0 0 0.0450 -2.3392 4.0229 O 0 0 0 0 0 0 -0.1669 -0.2361 5.1412 C 0 0 0 0 0 0 -0.1432 -0.7224 6.4712 C 0 0 0 0 0 0 -0.2656 0.3696 7.2754 C 0 0 0 0 0 0 -0.2967 0.5146 8.6069 N 0 0 0 0 0 0 -0.4234 1.7494 9.0717 C 0 0 0 0 0 0 -0.5272 2.8993 8.2573 C 0 0 0 0 0 0 -0.5039 2.7485 6.8877 C 0 0 0 0 0 0 -0.3679 1.4741 6.4014 N 0 0 0 0 0 0 -0.3001 1.0774 5.0856 N 0 0 0 0 0 0 -0.6088 3.9108 5.9809 C 0 0 0 0 0 0 -1.5476 3.9384 4.9237 C 0 0 0 0 0 0 -1.6437 5.0545 4.0691 C 0 0 0 0 0 0 -0.8024 6.1639 4.2649 C 0 0 0 0 0 0 0.1320 6.1555 5.3159 C 0 0 0 0 0 0 0.2250 5.0368 6.1680 C 0 0 0 0 0 0 -0.8920 7.2365 3.4452 F 0 0 0 0 0 0 0.7431 1.9950 1.5149 H 0 0 0 0 0 0 -0.1036 2.3789 0.0185 H 0 0 0 0 0 0 -1.0244 1.8971 1.4414 H 0 0 0 0 0 0 0.0565 0.7199 -1.6455 H 0 0 0 0 0 0 0.2188 -1.6428 -2.3665 H 0 0 0 0 0 0 0.2507 -3.4633 -0.6706 H 0 0 0 0 0 0 0.1223 -2.9418 1.7167 H 0 0 0 0 0 0 -0.1455 0.5896 3.0178 H 0 0 0 0 0 0 -0.0420 -1.7560 6.7623 H 0 0 0 0 0 0 -0.4473 1.8516 10.1527 H 0 0 0 0 0 0 -0.6376 3.8828 8.7027 H 0 0 0 0 0 0 -2.1983 3.0906 4.7634 H 0 0 0 0 0 0 -2.3620 5.0630 3.2627 H 0 0 0 0 0 0 0.7773 7.0089 5.4636 H 0 0 0 0 0 0 0.9508 5.0400 6.9682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC02794712 > -16.3042 > 0.000108947 > 1 > ZINC02794712-1494 $$$$ ZINC02794784 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.2889 3.9073 3.5543 C 0 0 0 0 0 0 3.0446 4.3594 2.8467 C 0 0 0 0 0 0 1.9100 5.0881 3.3105 C 0 0 0 0 0 0 1.0435 5.1654 2.2587 C 0 0 0 0 0 0 1.6667 4.4998 1.2132 N 0 0 0 0 0 0 2.8874 4.0376 1.5733 N 0 0 0 0 0 0 1.2301 4.2896 -0.1617 C 0 0 0 0 0 0 -0.1716 3.7055 -0.2628 C 0 0 0 0 0 0 -1.2042 4.4478 -0.8781 C 0 0 0 0 0 0 -2.5044 3.9140 -0.9712 C 0 0 0 0 0 0 -2.7778 2.6329 -0.4548 C 0 0 0 0 0 0 -1.7489 1.8859 0.1505 C 0 0 0 0 0 0 -0.4485 2.4169 0.2447 C 0 0 0 0 0 0 0.5276 1.6812 0.8244 F 0 0 0 0 0 0 -0.2999 5.8113 2.1513 C 0 0 0 0 0 0 1.6434 5.6013 4.6048 N 0 0 0 0 0 0 2.5010 6.1279 5.4890 C 0 0 0 0 0 0 3.7086 6.2397 5.2944 O 0 0 0 0 0 0 1.8082 6.5787 6.7415 C 0 0 0 0 0 0 2.4359 6.9797 7.9565 C 0 0 0 0 0 0 1.4509 7.3170 8.8359 C 0 0 0 0 0 0 1.4334 7.7582 10.1061 N 0 0 0 0 0 0 0.2455 7.9836 10.6493 C 0 0 0 0 0 0 -0.9850 7.7881 9.9785 C 0 0 0 0 0 0 -0.9590 7.3352 8.6786 C 0 0 0 0 0 0 0.2567 7.1022 8.1146 N 0 0 0 0 0 0 0.4869 6.6497 6.8386 N 0 0 0 0 0 0 4.1066 7.0344 8.2962 Cl 0 0 0 0 0 0 5.0378 4.6989 3.5670 H 0 0 0 0 0 0 4.0768 3.6286 4.5859 H 0 0 0 0 0 0 4.7323 3.0400 3.0653 H 0 0 0 0 0 0 1.9243 3.6101 -0.6591 H 0 0 0 0 0 0 1.2914 5.2422 -0.6874 H 0 0 0 0 0 0 -1.0035 5.4303 -1.2802 H 0 0 0 0 0 0 -3.2917 4.4857 -1.4423 H 0 0 0 0 0 0 -3.7735 2.2197 -0.5275 H 0 0 0 0 0 0 -1.9500 0.9000 0.5428 H 0 0 0 0 0 0 -1.0903 5.0608 2.1598 H 0 0 0 0 0 0 -0.4754 6.4948 2.9813 H 0 0 0 0 0 0 -0.3827 6.3864 1.2295 H 0 0 0 0 0 0 0.6819 5.6893 4.9024 H 0 0 0 0 0 0 0.2501 8.3400 11.6756 H 0 0 0 0 0 0 -1.9272 7.9908 10.4797 H 0 0 0 0 0 0 -1.8372 7.1495 8.0697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 27 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC02794784 > 1.48324 > 0.000124025 > 1 > ZINC02794784-1495 $$$$ ZINC02795307 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.0550 2.4443 0.6405 C 0 0 0 0 0 0 -0.9697 1.3884 0.3870 O 0 0 0 0 0 0 -0.4846 0.0956 0.3471 C 0 0 0 0 0 0 0.8817 -0.2410 0.5167 C 0 0 0 0 0 0 1.2977 -1.5846 0.4612 C 0 0 0 0 0 0 0.3565 -2.6050 0.2366 C 0 0 0 0 0 0 -1.0026 -2.2840 0.0667 C 0 0 0 0 0 0 -1.4258 -0.9344 0.1208 C 0 0 0 0 0 0 -2.7715 -0.5188 -0.0369 N 0 0 0 0 0 0 -3.8920 -1.2046 -0.2892 C 0 0 0 0 0 0 -3.9759 -2.4237 -0.4365 O 0 0 0 0 0 0 -5.0817 -0.3044 -0.3791 C 0 0 0 0 0 0 -6.3967 -0.7687 -0.6292 C 0 0 0 0 0 0 -7.1925 0.3366 -0.6358 C 0 0 0 0 0 0 -8.5100 0.5024 -0.8143 N 0 0 0 0 0 0 -8.9703 1.7438 -0.7520 C 0 0 0 0 0 0 -8.1656 2.8803 -0.5135 C 0 0 0 0 0 0 -6.8091 2.7101 -0.3375 C 0 0 0 0 0 0 -6.3285 1.4274 -0.3972 N 0 0 0 0 0 0 -5.0291 1.0075 -0.2371 N 0 0 0 0 0 0 -5.9128 3.8581 -0.0826 C 0 0 0 0 0 0 -4.7242 4.0467 -0.8255 C 0 0 0 0 0 0 -3.8792 5.1460 -0.5756 C 0 0 0 0 0 0 -4.2163 6.0791 0.4206 C 0 0 0 0 0 0 -5.3987 5.9115 1.1633 C 0 0 0 0 0 0 -6.2402 4.8094 0.9107 C 0 0 0 0 0 0 -3.4061 7.1352 0.6635 F 0 0 0 0 0 0 0.4291 2.3285 1.6111 H 0 0 0 0 0 0 0.7054 2.5087 -0.1389 H 0 0 0 0 0 0 -0.5948 3.3913 0.6528 H 0 0 0 0 0 0 1.6327 0.5138 0.6904 H 0 0 0 0 0 0 2.3412 -1.8330 0.5915 H 0 0 0 0 0 0 0.6744 -3.6368 0.1944 H 0 0 0 0 0 0 -1.6995 -3.0906 -0.1025 H 0 0 0 0 0 0 -2.9414 0.4765 0.0443 H 0 0 0 0 0 0 -6.6839 -1.7975 -0.7773 H 0 0 0 0 0 0 -10.0397 1.8633 -0.8992 H 0 0 0 0 0 0 -8.6059 3.8716 -0.4831 H 0 0 0 0 0 0 -4.4520 3.3341 -1.5910 H 0 0 0 0 0 0 -2.9710 5.2745 -1.1455 H 0 0 0 0 0 0 -5.6547 6.6291 1.9286 H 0 0 0 0 0 0 -7.1414 4.6878 1.4938 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02795307 > -18.3471 > 7.18884e-05 > 1 > ZINC02795307-1496 $$$$ ZINC02795344 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.1581 1.6472 2.6436 C 0 0 0 0 0 0 -0.8896 2.2708 1.2685 C 0 0 0 0 0 0 0.2480 1.6465 0.6154 N 0 0 0 0 0 0 1.6023 1.8724 0.7944 C 0 0 0 0 0 0 2.2657 0.9956 -0.0285 C 0 0 0 0 0 0 1.2167 0.2990 -0.6931 C 0 0 0 0 0 0 0.0176 0.6809 -0.2949 N 0 0 0 0 0 0 3.7460 0.7756 -0.2220 C 0 0 0 0 0 0 4.4509 0.8856 1.0388 N 0 0 0 0 0 0 5.7671 0.8948 1.2370 C 0 0 0 0 0 0 6.6050 0.7284 0.3534 O 0 0 0 0 0 0 6.1000 1.1357 2.6724 C 0 0 0 0 0 0 7.4078 1.0726 3.2103 C 0 0 0 0 0 0 7.2822 1.3606 4.5369 C 0 0 0 0 0 0 8.1717 1.4525 5.5347 N 0 0 0 0 0 0 7.6979 1.7688 6.7322 C 0 0 0 0 0 0 6.3335 2.0115 7.0111 C 0 0 0 0 0 0 5.4181 1.9088 5.9864 C 0 0 0 0 0 0 5.9041 1.5833 4.7475 N 0 0 0 0 0 0 5.1928 1.4424 3.5818 N 0 0 0 0 0 0 3.9761 2.1589 6.1984 C 0 0 0 0 0 0 2.9952 1.2388 5.7599 C 0 0 0 0 0 0 1.6230 1.4947 5.9509 C 0 0 0 0 0 0 1.2121 2.6756 6.5937 C 0 0 0 0 0 0 2.1745 3.5949 7.0483 C 0 0 0 0 0 0 3.5461 3.3356 6.8530 C 0 0 0 0 0 0 -0.1050 2.9274 6.7727 F 0 0 0 0 0 0 2.1236 2.8987 1.7535 C 0 0 0 0 0 0 -1.3534 0.5782 2.5518 H 0 0 0 0 0 0 -0.3066 1.7763 3.3115 H 0 0 0 0 0 0 -2.0264 2.1058 3.1164 H 0 0 0 0 0 0 -0.7111 3.3420 1.3557 H 0 0 0 0 0 0 -1.7679 2.1576 0.6308 H 0 0 0 0 0 0 1.2918 -0.4830 -1.4350 H 0 0 0 0 0 0 3.9492 -0.2085 -0.6474 H 0 0 0 0 0 0 4.1589 1.5021 -0.9240 H 0 0 0 0 0 0 3.9246 1.0279 1.8900 H 0 0 0 0 0 0 8.3069 0.8461 2.6597 H 0 0 0 0 0 0 8.4306 1.8393 7.5308 H 0 0 0 0 0 0 6.0112 2.2620 8.0166 H 0 0 0 0 0 0 3.2987 0.3302 5.2596 H 0 0 0 0 0 0 0.8836 0.7881 5.6037 H 0 0 0 0 0 0 1.8557 4.5009 7.5425 H 0 0 0 0 0 0 4.2751 4.0550 7.1972 H 0 0 0 0 0 0 2.1852 2.4897 2.7622 H 0 0 0 0 0 0 3.1187 3.2368 1.4657 H 0 0 0 0 0 0 1.4860 3.7811 1.7844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02795344 > -34.0391 > 0.000135044 > 1 > ZINC02795344-1497 $$$$ ZINC02795355 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.6305 5.2910 1.5764 C 0 0 0 0 0 0 -6.2810 6.4378 0.8653 C 0 0 0 0 0 0 -5.7453 7.5556 0.2736 C 0 0 0 0 0 0 -6.8869 8.2638 -0.1996 C 0 0 0 0 0 0 -8.0200 7.6344 0.0506 N 0 0 0 0 0 0 -7.6522 6.5138 0.6994 N 0 0 0 0 0 0 -8.6784 5.5828 1.1241 C 0 0 0 0 0 0 -4.3095 8.0013 0.1338 C 0 0 0 0 0 0 -3.4028 6.8741 0.0398 N 0 0 0 0 0 0 -2.0722 6.9181 0.0168 C 0 0 0 0 0 0 -1.4135 7.9560 0.0150 O 0 0 0 0 0 0 -1.4721 5.5514 -0.0062 C 0 0 0 0 0 0 -0.0852 5.2997 -0.1342 C 0 0 0 0 0 0 0.0556 3.9449 -0.1012 C 0 0 0 0 0 0 1.1260 3.1422 -0.1723 N 0 0 0 0 0 0 0.9022 1.8376 -0.0971 C 0 0 0 0 0 0 -0.3772 1.2563 0.0522 C 0 0 0 0 0 0 -1.4785 2.0820 0.1170 C 0 0 0 0 0 0 -1.2520 3.4314 0.0411 N 0 0 0 0 0 0 -2.1812 4.4421 0.1000 N 0 0 0 0 0 0 -2.8453 1.5435 0.2814 C 0 0 0 0 0 0 -3.9009 1.9368 -0.5737 C 0 0 0 0 0 0 -5.2017 1.4229 -0.4035 C 0 0 0 0 0 0 -5.4631 0.4997 0.6242 C 0 0 0 0 0 0 -4.4225 0.0899 1.4769 C 0 0 0 0 0 0 -3.1231 0.6076 1.3036 C 0 0 0 0 0 0 -6.7121 0.0083 0.7932 F 0 0 0 0 0 0 -6.2982 4.8451 2.3132 H 0 0 0 0 0 0 -5.3394 4.5123 0.8712 H 0 0 0 0 0 0 -4.7375 5.6167 2.1096 H 0 0 0 0 0 0 -6.9237 9.2079 -0.7240 H 0 0 0 0 0 0 -8.4130 4.5727 0.8121 H 0 0 0 0 0 0 -8.7727 5.6128 2.2094 H 0 0 0 0 0 0 -9.6394 5.8448 0.6791 H 0 0 0 0 0 0 -4.0137 8.6197 0.9831 H 0 0 0 0 0 0 -4.1762 8.6239 -0.7526 H 0 0 0 0 0 0 -3.7719 5.9339 0.0232 H 0 0 0 0 0 0 0.6858 6.0475 -0.2300 H 0 0 0 0 0 0 1.7792 1.1997 -0.1566 H 0 0 0 0 0 0 -0.4916 0.1782 0.1020 H 0 0 0 0 0 0 -3.7122 2.6484 -1.3649 H 0 0 0 0 0 0 -6.0010 1.7354 -1.0593 H 0 0 0 0 0 0 -4.6262 -0.6198 2.2652 H 0 0 0 0 0 0 -2.3341 0.2913 1.9704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02795355 > -36.5051 > 7.84584e-05 > 1 > ZINC02795355-1498 $$$$ ZINC02795443 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.2912 4.5053 -1.1438 C 0 0 0 0 0 0 0.7909 5.3324 -0.1040 O 0 0 0 0 0 0 -0.0204 4.7605 0.8519 C 0 0 0 0 0 0 -0.3823 3.3913 0.8713 C 0 0 0 0 0 0 -1.2145 2.8921 1.8903 C 0 0 0 0 0 0 -1.6944 3.7498 2.8967 C 0 0 0 0 0 0 -1.3495 5.1171 2.8934 C 0 0 0 0 0 0 -0.5083 5.6104 1.8659 C 0 0 0 0 0 0 -1.8705 5.9153 3.9474 N 0 0 0 0 0 0 -1.8123 7.2362 4.1648 C 0 0 0 0 0 0 -1.2648 8.0669 3.4416 O 0 0 0 0 0 0 -2.5220 7.6178 5.4231 C 0 0 0 0 0 0 -2.6506 8.9559 5.8686 C 0 0 0 0 0 0 -3.3567 8.9018 7.0313 C 0 0 0 0 0 0 -3.7776 9.8499 7.8791 N 0 0 0 0 0 0 -4.4625 9.4440 8.9386 C 0 0 0 0 0 0 -4.7663 8.0932 9.2193 C 0 0 0 0 0 0 -4.3258 7.1178 8.3512 C 0 0 0 0 0 0 -3.6210 7.5319 7.2505 N 0 0 0 0 0 0 -3.0992 6.7550 6.2406 N 0 0 0 0 0 0 -4.6105 5.6879 8.5916 C 0 0 0 0 0 0 -3.5817 4.7181 8.5722 C 0 0 0 0 0 0 -3.8630 3.3588 8.8142 C 0 0 0 0 0 0 -5.1814 2.9511 9.0842 C 0 0 0 0 0 0 -6.2154 3.9038 9.1130 C 0 0 0 0 0 0 -5.9294 5.2624 8.8703 C 0 0 0 0 0 0 -5.4543 1.6465 9.3166 F 0 0 0 0 0 0 1.9068 5.1045 -1.8146 H 0 0 0 0 0 0 0.4819 4.0753 -1.7354 H 0 0 0 0 0 0 1.9176 3.7041 -0.7493 H 0 0 0 0 0 0 -0.0335 2.7031 0.1168 H 0 0 0 0 0 0 -1.4857 1.8466 1.8994 H 0 0 0 0 0 0 -2.3325 3.3465 3.6699 H 0 0 0 0 0 0 -0.2132 6.6478 1.8290 H 0 0 0 0 0 0 -2.3983 5.4569 4.6785 H 0 0 0 0 0 0 -2.2620 9.8273 5.3654 H 0 0 0 0 0 0 -4.7968 10.2232 9.6172 H 0 0 0 0 0 0 -5.3248 7.8272 10.1110 H 0 0 0 0 0 0 -2.5651 5.0203 8.3646 H 0 0 0 0 0 0 -3.0698 2.6262 8.7935 H 0 0 0 0 0 0 -7.2271 3.5877 9.3201 H 0 0 0 0 0 0 -6.7331 5.9841 8.8905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02795443 > -7.94057 > 9.91001e-05 > 1 > ZINC02795443-1499 $$$$ ZINC02795564 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.3464 -2.2621 -3.9919 C 0 0 0 0 0 0 2.3779 -2.8819 -3.0268 C 0 0 0 0 0 0 1.2934 -3.7874 -3.2290 C 0 0 0 0 0 0 0.7038 -3.9603 -2.0100 C 0 0 0 0 0 0 1.4474 -3.1963 -1.1272 N 0 0 0 0 0 0 2.4610 -2.5491 -1.7484 N 0 0 0 0 0 0 1.2727 -3.0148 0.3058 C 0 0 0 0 0 0 -0.0174 -2.2765 0.6264 C 0 0 0 0 0 0 -0.9871 -2.8645 1.4675 C 0 0 0 0 0 0 -2.1825 -2.1769 1.7568 C 0 0 0 0 0 0 -2.4114 -0.8996 1.2085 C 0 0 0 0 0 0 -1.4458 -0.3079 0.3727 C 0 0 0 0 0 0 -0.2512 -0.9939 0.0841 C 0 0 0 0 0 0 -1.6679 0.9189 -0.1536 F 0 0 0 0 0 0 -0.4835 -4.7677 -1.5950 C 0 0 0 0 0 0 0.8208 -4.3716 -4.4312 N 0 0 0 0 0 0 1.5261 -4.7656 -5.4991 C 0 0 0 0 0 0 2.7456 -4.6575 -5.6267 O 0 0 0 0 0 0 0.6787 -5.3937 -6.5685 C 0 0 0 0 0 0 1.2457 -5.8366 -7.7947 C 0 0 0 0 0 0 0.1787 -6.3396 -8.4837 C 0 0 0 0 0 0 -0.9541 -6.2169 -7.7376 O 0 0 0 0 0 0 -0.6284 -5.6143 -6.5170 N 0 0 0 0 0 0 0.0751 -6.9487 -9.8082 C 0 0 0 0 0 0 1.2228 -7.1067 -10.6175 C 0 0 0 0 0 0 1.1287 -7.6933 -11.8951 C 0 0 0 0 0 0 -0.1186 -8.1298 -12.3791 C 0 0 0 0 0 0 -1.2695 -7.9787 -11.5835 C 0 0 0 0 0 0 -1.1713 -7.3917 -10.3065 C 0 0 0 0 0 0 4.1799 -2.9348 -4.1919 H 0 0 0 0 0 0 2.8638 -2.0305 -4.9407 H 0 0 0 0 0 0 3.7594 -1.3325 -3.6002 H 0 0 0 0 0 0 2.1169 -2.4514 0.7070 H 0 0 0 0 0 0 1.2916 -3.9944 0.7837 H 0 0 0 0 0 0 -0.8200 -3.8431 1.8948 H 0 0 0 0 0 0 -2.9241 -2.6269 2.4007 H 0 0 0 0 0 0 -3.3255 -0.3678 1.4272 H 0 0 0 0 0 0 0.4848 -0.5345 -0.5610 H 0 0 0 0 0 0 -1.3374 -4.1196 -1.3966 H 0 0 0 0 0 0 -0.7710 -5.4760 -2.3714 H 0 0 0 0 0 0 -0.2723 -5.3371 -0.6902 H 0 0 0 0 0 0 -0.1569 -4.6209 -4.4856 H 0 0 0 0 0 0 2.2790 -5.7833 -8.0993 H 0 0 0 0 0 0 2.1870 -6.7767 -10.2601 H 0 0 0 0 0 0 2.0142 -7.8080 -12.5037 H 0 0 0 0 0 0 -0.1925 -8.5799 -13.3589 H 0 0 0 0 0 0 -2.2289 -8.3125 -11.9517 H 0 0 0 0 0 0 -2.0636 -7.2818 -9.7068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02795564 > 10.4044 > 5.64162e-05 > 1 > ZINC02795564-1500 $$$$ ZINC02795590 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.0550 0.1947 0.2644 C 0 0 0 0 0 0 -4.2655 1.6976 0.3620 C 0 0 0 0 0 0 -5.5794 2.2018 0.4569 C 0 0 0 0 0 0 -5.8263 3.5843 0.5499 C 0 0 0 0 0 0 -4.7255 4.4731 0.5467 C 0 0 0 0 0 0 -3.4104 3.9807 0.4523 C 0 0 0 0 0 0 -3.1663 2.5900 0.3595 C 0 0 0 0 0 0 -1.8637 2.0319 0.2604 N 0 0 0 0 0 0 -0.6489 2.5955 0.2457 C 0 0 0 0 0 0 -0.4028 3.7982 0.3291 O 0 0 0 0 0 0 0.4246 1.5642 0.1184 C 0 0 0 0 0 0 1.8073 1.8706 0.1130 C 0 0 0 0 0 0 2.4578 0.6808 -0.0130 C 0 0 0 0 0 0 3.7576 0.3609 -0.0668 N 0 0 0 0 0 0 4.0528 -0.9254 -0.1893 C 0 0 0 0 0 0 3.0919 -1.9583 -0.2667 C 0 0 0 0 0 0 1.7549 -1.6277 -0.2200 C 0 0 0 0 0 0 1.4438 -0.2991 -0.0882 N 0 0 0 0 0 0 0.1934 0.2687 -0.0005 N 0 0 0 0 0 0 0.7008 -2.6607 -0.2964 C 0 0 0 0 0 0 -0.3690 -2.5557 -1.2153 C 0 0 0 0 0 0 -1.3648 -3.5501 -1.2845 C 0 0 0 0 0 0 -1.3006 -4.6692 -0.4357 C 0 0 0 0 0 0 -0.2397 -4.7923 0.4792 C 0 0 0 0 0 0 0.7540 -3.7952 0.5453 C 0 0 0 0 0 0 -2.2559 -5.6251 -0.4996 F 0 0 0 0 0 0 -7.1433 3.9785 0.6385 O 0 0 0 0 0 0 -7.4206 5.3677 0.7365 C 0 0 0 0 0 0 -3.4555 -0.1629 1.1022 H 0 0 0 0 0 0 -5.0037 -0.3423 0.2812 H 0 0 0 0 0 0 -3.5440 -0.0610 -0.6644 H 0 0 0 0 0 0 -6.4210 1.5248 0.4596 H 0 0 0 0 0 0 -4.8596 5.5413 0.6154 H 0 0 0 0 0 0 -2.6054 4.6990 0.4532 H 0 0 0 0 0 0 -1.7887 1.0264 0.1859 H 0 0 0 0 0 0 2.2347 2.8572 0.1983 H 0 0 0 0 0 0 5.1101 -1.1698 -0.2319 H 0 0 0 0 0 0 3.4013 -2.9929 -0.3751 H 0 0 0 0 0 0 -0.4288 -1.6993 -1.8717 H 0 0 0 0 0 0 -2.1793 -3.4577 -1.9878 H 0 0 0 0 0 0 -0.1933 -5.6529 1.1302 H 0 0 0 0 0 0 1.5608 -3.8984 1.2563 H 0 0 0 0 0 0 -6.9752 5.8008 1.6332 H 0 0 0 0 0 0 -7.0650 5.9081 -0.1418 H 0 0 0 0 0 0 -8.4985 5.5157 0.8000 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02795590 > -16.7049 > 8.68482e-05 > 1 > ZINC02795590-1501 $$$$ ZINC02795735 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.0524 1.4050 -0.7845 C 0 0 0 0 0 0 -1.1847 2.0512 0.5605 C 0 0 0 0 0 0 -0.2017 2.7604 1.3042 C 0 0 0 0 0 0 -0.8474 3.1336 2.4495 C 0 0 0 0 0 0 -2.1408 2.6517 2.3552 N 0 0 0 0 0 0 -2.3422 1.9914 1.1943 N 0 0 0 0 0 0 -3.2387 2.7694 3.3032 C 0 0 0 0 0 0 -3.7372 4.2019 3.4131 C 0 0 0 0 0 0 -3.7900 4.8444 4.6669 C 0 0 0 0 0 0 -4.2476 6.1721 4.7574 C 0 0 0 0 0 0 -4.6523 6.8643 3.5999 C 0 0 0 0 0 0 -4.6011 6.2299 2.3352 C 0 0 0 0 0 0 -4.1501 4.8957 2.2565 C 0 0 0 0 0 0 -4.9953 6.8477 1.1190 N 0 0 0 0 0 0 -5.2961 8.1252 0.8356 C 0 0 0 0 0 0 -5.2820 9.0458 1.6499 O 0 0 0 0 0 0 -5.6490 8.2991 -0.6134 C 0 0 0 0 0 0 -6.0522 9.5100 -1.2490 C 0 0 0 0 0 0 -6.2754 9.2293 -2.5640 C 0 0 0 0 0 0 -6.6647 9.9533 -3.6285 N 0 0 0 0 0 0 -6.7752 9.3134 -4.7841 C 0 0 0 0 0 0 -6.5108 7.9342 -4.9576 C 0 0 0 0 0 0 -6.1127 7.1997 -3.8632 C 0 0 0 0 0 0 -5.9972 7.8501 -2.6741 N 0 0 0 0 0 0 -5.6163 7.2937 -1.4785 N 0 0 0 0 0 0 -6.2375 11.0495 -0.5379 Cl 0 0 0 0 0 0 -0.3537 3.9109 3.6244 C 0 0 0 0 0 0 -1.2556 0.3358 -0.7244 H 0 0 0 0 0 0 -0.0478 1.5318 -1.1870 H 0 0 0 0 0 0 -1.7548 1.8388 -1.4960 H 0 0 0 0 0 0 0.8232 2.9660 1.0344 H 0 0 0 0 0 0 -4.0618 2.1262 2.9881 H 0 0 0 0 0 0 -2.9005 2.3996 4.2712 H 0 0 0 0 0 0 -3.4819 4.3254 5.5632 H 0 0 0 0 0 0 -4.2912 6.6651 5.7177 H 0 0 0 0 0 0 -5.0029 7.8791 3.7131 H 0 0 0 0 0 0 -4.1033 4.3902 1.3014 H 0 0 0 0 0 0 -5.0383 6.2688 0.2908 H 0 0 0 0 0 0 -7.0908 9.9132 -5.6332 H 0 0 0 0 0 0 -6.6201 7.4671 -5.9322 H 0 0 0 0 0 0 -5.8839 6.1394 -3.8777 H 0 0 0 0 0 0 -0.8494 4.8804 3.6807 H 0 0 0 0 0 0 -0.5439 3.3766 4.5550 H 0 0 0 0 0 0 0.7193 4.0874 3.5521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02795735 > 1.282 > 0.000117285 > 1 > ZINC02795735-1502 $$$$ ZINC02797588 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.6631 3.4661 -0.2227 C 0 0 0 0 0 0 -1.2533 2.9127 -0.2039 C 0 0 0 0 0 0 -0.9571 1.7048 -0.8658 C 0 0 0 0 0 0 0.3553 1.1934 -0.8495 C 0 0 0 0 0 0 1.3905 1.8789 -0.1749 C 0 0 0 0 0 0 1.0825 3.0903 0.4836 C 0 0 0 0 0 0 -0.2285 3.6056 0.4700 C 0 0 0 0 0 0 2.7525 1.3494 -0.1571 C 0 0 0 0 0 0 3.9027 1.8163 0.4134 C 0 0 0 0 0 0 4.8751 0.8403 0.0627 C 0 0 0 0 0 0 4.3554 -0.1409 -0.6629 N 0 0 0 0 0 0 3.0001 0.1782 -0.8069 O 0 0 0 0 0 0 6.3060 0.9728 0.5001 C 0 0 0 0 0 0 6.6880 1.9277 1.1779 O 0 0 0 0 0 0 7.0864 -0.0332 0.0820 N 0 0 0 0 0 0 8.4736 -0.2047 0.3202 C 0 0 0 0 0 0 9.3626 0.6413 1.0434 C 0 0 0 0 0 0 10.5900 0.1418 1.0425 N 0 0 0 0 0 0 10.5084 -1.0087 0.3306 N 0 0 0 0 0 0 9.2276 -1.2501 -0.1245 C 0 0 0 0 0 0 11.6987 -1.8118 0.1271 C 0 0 0 0 0 0 12.1976 -1.6856 -1.3009 C 0 0 0 0 0 0 13.1211 -0.6740 -1.6399 C 0 0 0 0 0 0 13.5845 -0.5535 -2.9648 C 0 0 0 0 0 0 13.1245 -1.4432 -3.9553 C 0 0 0 0 0 0 12.1979 -2.4501 -3.6204 C 0 0 0 0 0 0 11.7334 -2.5705 -2.2968 C 0 0 0 0 0 0 10.8316 -3.5325 -1.9865 F 0 0 0 0 0 0 -2.7979 4.1225 -1.0827 H 0 0 0 0 0 0 -3.3967 2.6618 -0.2857 H 0 0 0 0 0 0 -2.8695 4.0381 0.6824 H 0 0 0 0 0 0 -1.7330 1.1648 -1.3894 H 0 0 0 0 0 0 0.5654 0.2654 -1.3616 H 0 0 0 0 0 0 1.8555 3.6343 1.0056 H 0 0 0 0 0 0 -0.4419 4.5348 0.9788 H 0 0 0 0 0 0 4.0494 2.7129 0.9948 H 0 0 0 0 0 0 6.5971 -0.7291 -0.4641 H 0 0 0 0 0 0 9.1745 1.5740 1.5562 H 0 0 0 0 0 0 8.9843 -2.1230 -0.7134 H 0 0 0 0 0 0 12.4753 -1.4980 0.8264 H 0 0 0 0 0 0 11.4660 -2.8515 0.3597 H 0 0 0 0 0 0 13.4682 0.0160 -0.8834 H 0 0 0 0 0 0 14.2906 0.2239 -3.2207 H 0 0 0 0 0 0 13.4786 -1.3510 -4.9718 H 0 0 0 0 0 0 11.8385 -3.1311 -4.3775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC02797588 > 15.2423 > 0.0001758 > 1 > ZINC02797588-1503 $$$$ ZINC02800106 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.1213 12.4096 -0.5010 C 0 0 0 0 0 0 -0.3344 12.0803 -0.1616 C 0 0 0 0 0 0 -0.5041 10.6740 -0.1852 O 0 0 0 0 0 0 -1.6753 10.1340 0.2051 C 0 0 0 0 0 0 -2.6460 10.8196 0.5320 O 0 0 0 0 0 0 -1.6407 8.6361 0.2163 C 0 0 0 0 0 0 -2.7670 7.8742 0.1864 C 0 0 0 0 0 0 -2.6727 6.4788 0.1908 N 0 0 0 0 0 0 -1.5452 5.8461 0.1294 C 0 0 0 0 0 0 -0.3162 6.4942 0.0694 N 0 0 0 0 0 0 0.7845 5.7216 -0.0516 C 0 0 0 0 0 0 1.9191 6.1832 -0.1826 O 0 0 0 0 0 0 0.4746 4.2982 -0.0399 C 0 0 0 0 0 0 1.4294 3.3465 -0.1304 C 0 0 0 0 0 0 1.3597 1.9156 -0.1399 C 0 0 0 0 0 0 2.3418 0.9687 -0.2439 C 0 0 0 0 0 0 1.7293 -0.3187 -0.2016 C 0 0 0 0 0 0 0.3814 -0.1358 -0.0725 C 0 0 0 0 0 0 0.1685 1.2259 -0.0363 N 0 0 0 0 0 0 -0.7380 1.6621 0.0554 H 0 0 0 0 0 0 -1.2656 4.0733 0.1000 S 0 0 0 0 0 0 -0.2585 7.9619 0.2655 C 0 0 2 0 0 0 0.2876 8.3334 -0.6038 H 0 0 0 0 0 0 0.5413 8.3426 1.5152 C 0 0 0 0 0 0 0.0308 8.0450 2.7980 C 0 0 0 0 0 0 0.7598 8.3952 3.9506 C 0 0 0 0 0 0 2.0046 9.0415 3.8277 C 0 0 0 0 0 0 2.5206 9.3364 2.5513 C 0 0 0 0 0 0 1.7914 8.9876 1.3984 C 0 0 0 0 0 0 -4.1927 8.4029 0.1301 C 0 0 0 0 0 0 1.8012 11.9613 0.2241 H 0 0 0 0 0 0 1.3882 12.0356 -1.4895 H 0 0 0 0 0 0 1.2870 13.4868 -0.4934 H 0 0 0 0 0 0 -1.0094 12.5463 -0.8807 H 0 0 0 0 0 0 -0.5845 12.4700 0.8266 H 0 0 0 0 0 0 2.4471 3.7071 -0.2097 H 0 0 0 0 0 0 3.3979 1.1772 -0.3408 H 0 0 0 0 0 0 2.2269 -1.2764 -0.2598 H 0 0 0 0 0 0 -0.4351 -0.8412 -0.0038 H 0 0 0 0 0 0 -0.9253 7.5523 2.9025 H 0 0 0 0 0 0 0.3640 8.1683 4.9300 H 0 0 0 0 0 0 2.5652 9.3083 4.7118 H 0 0 0 0 0 0 3.4787 9.8260 2.4551 H 0 0 0 0 0 0 2.1993 9.2095 0.4227 H 0 0 0 0 0 0 -4.9139 7.5942 0.0062 H 0 0 0 0 0 0 -4.4416 8.9299 1.0518 H 0 0 0 0 0 0 -4.3204 9.0896 -0.7072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 22 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC02800106 > 22_R_10_6_24_23 > 19.7101 > 7.53268e-05 > 1 > 22_R_10_6_24_23 > 22_R_10_6_24_23 > ZINC02800106-1504 $$$$ ZINC02800558 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.1489 8.4104 0.1073 C 0 0 0 0 0 0 -2.7298 7.8634 0.1541 C 0 0 0 0 0 0 -1.5941 8.6114 0.1544 C 0 0 0 0 0 0 -0.2196 7.9226 0.1989 C 0 0 2 0 0 0 0.3205 8.2708 -0.6835 H 0 0 0 0 0 0 -0.2973 6.4520 0.0325 N 0 0 0 0 0 0 0.7926 5.6639 -0.0858 C 0 0 0 0 0 0 1.9312 6.1092 -0.2377 O 0 0 0 0 0 0 0.4659 4.2448 -0.0441 C 0 0 0 0 0 0 1.4082 3.2801 -0.1271 C 0 0 0 0 0 0 1.3215 1.8502 -0.1090 C 0 0 0 0 0 0 2.2910 0.8897 -0.2062 C 0 0 0 0 0 0 1.6637 -0.3891 -0.1331 C 0 0 0 0 0 0 0.3196 -0.1876 0.0074 C 0 0 0 0 0 0 0.1233 1.1770 0.0206 N 0 0 0 0 0 0 -0.7768 1.6257 0.1140 H 0 0 0 0 0 0 -1.2752 4.0436 0.1186 S 0 0 0 0 0 0 -1.5333 5.8199 0.1187 C 0 0 0 0 0 0 -2.6525 6.4673 0.1820 N 0 0 0 0 0 0 0.5981 8.3180 1.4321 C 0 0 0 0 0 0 0.1006 8.0455 2.7256 C 0 0 0 0 0 0 0.8467 8.4069 3.8637 C 0 0 0 0 0 0 2.0958 9.0394 3.7155 C 0 0 0 0 0 0 2.5987 9.3094 2.4284 C 0 0 0 0 0 0 1.8522 8.9500 1.2899 C 0 0 0 0 0 0 -1.6123 10.1085 0.1203 C 0 0 0 0 0 0 -2.5557 10.8093 0.4914 O 0 0 0 0 0 0 -0.4607 10.6290 -0.3446 O 0 0 0 0 0 0 -0.2901 12.0354 -0.3662 C 0 0 0 0 0 0 -4.8816 7.6101 -0.0035 H 0 0 0 0 0 0 -4.3817 8.9475 1.0274 H 0 0 0 0 0 0 -4.2760 9.0925 -0.7338 H 0 0 0 0 0 0 2.4292 3.6268 -0.2240 H 0 0 0 0 0 0 3.3484 1.0836 -0.3186 H 0 0 0 0 0 0 2.1492 -1.3537 -0.1789 H 0 0 0 0 0 0 -0.5044 -0.8816 0.0983 H 0 0 0 0 0 0 -0.8584 7.5631 2.8495 H 0 0 0 0 0 0 0.4609 8.1991 4.8513 H 0 0 0 0 0 0 2.6699 9.3144 4.5885 H 0 0 0 0 0 0 3.5602 9.7882 2.3131 H 0 0 0 0 0 0 2.2509 9.1521 0.3061 H 0 0 0 0 0 0 -0.3665 12.4500 0.6398 H 0 0 0 0 0 0 0.6938 12.2843 -0.7633 H 0 0 0 0 0 0 -1.0435 12.5093 -0.9966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 18 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC02800558 > 4_R_6_3_20_5 > 19.8845 > 0.000113357 > 1 > 4_R_6_3_20_5 > 4_R_6_3_20_5 > ZINC02800558-1505 $$$$ ZINC02800560 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.1997 4.3738 -0.2005 C 0 0 0 0 0 0 1.0476 3.5197 -0.0276 C 0 0 0 0 0 0 1.0652 2.1686 0.1260 C 0 0 0 0 0 0 2.4050 1.4303 0.2856 C 0 0 1 0 0 0 2.4401 0.6927 -0.5184 H 0 0 0 0 0 0 3.5825 2.2980 0.0474 N 0 0 0 0 0 0 4.8486 1.8305 0.0108 C 0 0 0 0 0 0 5.1220 0.6294 0.0002 O 0 0 0 0 0 0 5.8391 2.8974 -0.0450 C 0 0 0 0 0 0 7.1679 2.6540 -0.0700 C 0 0 0 0 0 0 8.3023 3.5271 -0.1242 C 0 0 0 0 0 0 9.6432 3.2574 -0.1602 C 0 0 0 0 0 0 10.3483 4.4962 -0.2106 C 0 0 0 0 0 0 9.4245 5.5030 -0.2046 C 0 0 0 0 0 0 8.1847 4.9023 -0.1522 N 0 0 0 0 0 0 7.3065 5.4009 -0.1351 H 0 0 0 0 0 0 5.0257 4.4581 -0.0767 S 0 0 0 0 0 0 3.4107 3.6763 -0.0258 C 0 0 0 0 0 0 2.2459 4.2403 -0.0531 N 0 0 0 0 0 0 2.5076 0.6761 1.6147 C 0 0 0 0 0 0 2.4242 1.3824 2.8349 C 0 0 0 0 0 0 2.5169 0.6955 4.0606 C 0 0 0 0 0 0 2.6972 -0.7008 4.0735 C 0 0 0 0 0 0 2.7855 -1.4095 2.8602 C 0 0 0 0 0 0 2.6909 -0.7233 1.6342 C 0 0 0 0 0 0 -0.1833 1.3422 0.1560 C 0 0 0 0 0 0 -1.3010 1.7666 0.4555 O 0 0 0 0 0 0 0.0424 0.0531 -0.1609 O 0 0 0 0 0 0 -1.0256 -0.8763 -0.1025 C 0 0 0 0 0 0 -0.7962 4.3680 0.7124 H 0 0 0 0 0 0 0.0545 5.4108 -0.4234 H 0 0 0 0 0 0 -0.8161 4.0020 -1.0195 H 0 0 0 0 0 0 7.4556 1.6107 -0.0428 H 0 0 0 0 0 0 10.0782 2.2680 -0.1513 H 0 0 0 0 0 0 11.4200 4.6320 -0.2470 H 0 0 0 0 0 0 9.5349 6.5782 -0.2323 H 0 0 0 0 0 0 2.2829 2.4538 2.8352 H 0 0 0 0 0 0 2.4497 1.2396 4.9915 H 0 0 0 0 0 0 2.7711 -1.2280 5.0137 H 0 0 0 0 0 0 2.9310 -2.4799 2.8685 H 0 0 0 0 0 0 2.7700 -1.2744 0.7081 H 0 0 0 0 0 0 -0.6708 -1.8682 -0.3818 H 0 0 0 0 0 0 -1.4349 -0.9325 0.9071 H 0 0 0 0 0 0 -1.8257 -0.5935 -0.7877 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 18 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC02800560 > 4_S_6_3_20_5 > 19.8845 > 0.000164652 > 1 > 4_S_6_3_20_5 > 4_S_6_3_20_5 > ZINC02800560-1506 $$$$ ZINC02800619 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -2.2820 1.2863 -1.3765 C 0 0 0 0 0 0 -0.8299 1.7651 -1.2051 C 0 0 1 0 0 0 -0.1445 1.2039 0.0838 C 0 0 1 0 0 0 -0.0290 0.1277 -0.0512 H 0 0 0 0 0 0 1.2503 1.8607 0.0738 C 0 0 1 0 0 0 1.8002 1.5350 0.9591 H 0 0 0 0 0 0 1.9817 1.3874 -1.1644 C 0 0 0 0 0 0 3.3834 1.2412 -1.1808 C 0 0 0 0 0 0 4.0288 0.8311 -2.3630 C 0 0 0 0 0 0 3.2731 0.5719 -3.5233 C 0 0 0 0 0 0 1.8724 0.7243 -3.5035 C 0 0 0 0 0 0 1.2177 1.1374 -2.3272 C 0 0 0 0 0 0 -0.1600 1.2596 -2.3412 O 0 0 0 0 0 0 1.1514 3.3308 0.0376 N 0 0 0 0 0 0 2.1008 4.1435 0.5391 C 0 0 0 0 0 0 3.0969 3.7243 1.1323 O 0 0 0 0 0 0 1.8104 5.5499 0.2961 C 0 0 0 0 0 0 2.6153 6.5430 0.7334 C 0 0 0 0 0 0 2.5329 7.9678 0.6108 C 0 0 0 0 0 0 3.3585 8.9591 1.0666 C 0 0 0 0 0 0 2.8124 10.2153 0.6688 C 0 0 0 0 0 0 1.6607 9.9693 -0.0241 C 0 0 0 0 0 0 1.5009 8.6002 -0.0528 N 0 0 0 0 0 0 0.7320 8.1212 -0.4998 H 0 0 0 0 0 0 0.3122 5.6944 -0.6220 S 0 0 0 0 0 0 0.1023 3.9117 -0.6736 C 0 0 0 0 0 0 -0.8512 3.2321 -1.2369 N 0 0 0 0 0 0 -0.9147 1.3716 1.4125 C 0 0 0 0 0 0 -0.6520 2.2677 2.2169 O 0 0 0 0 0 0 -1.8683 0.4439 1.5839 O 0 0 0 0 0 0 -2.6571 0.4759 2.7604 C 0 0 0 0 0 0 -2.9242 1.6967 -0.5970 H 0 0 0 0 0 0 -2.6670 1.6123 -2.3436 H 0 0 0 0 0 0 -2.3227 0.1974 -1.3377 H 0 0 0 0 0 0 3.9638 1.4526 -0.2932 H 0 0 0 0 0 0 5.1035 0.7191 -2.3802 H 0 0 0 0 0 0 3.7674 0.2568 -4.4307 H 0 0 0 0 0 0 1.2947 0.5241 -4.3940 H 0 0 0 0 0 0 3.4943 6.2290 1.2817 H 0 0 0 0 0 0 4.2667 8.8006 1.6308 H 0 0 0 0 0 0 3.2228 11.1946 0.8706 H 0 0 0 0 0 0 0.9493 10.6346 -0.4934 H 0 0 0 0 0 0 -2.0346 0.3635 3.6491 H 0 0 0 0 0 0 -3.2039 1.4168 2.8357 H 0 0 0 0 0 0 -3.3809 -0.3388 2.7455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 13 1 0 0 0 2 27 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 14 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 14 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 43 1 0 0 0 31 44 1 0 0 0 31 45 1 0 0 0 M END > ZINC02800619 > 2_S_13_27_3_1 > 3_R_28_2_5_4 > 5_S_14_7_3_6 > 10.6542 > 6.19665e-05 > 1 > 2_S_13_27_3_1 > 3_R_28_2_5_4 > 5_S_14_7_3_6 > 2_S_13_27_3_1 > 3_R_28_2_5_4 > 5_S_14_7_3_6 > ZINC02800619-1507 $$$$ ZINC02809238 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -0.5948 -1.5527 -1.7449 C 0 0 0 0 0 0 0.6288 -1.9476 -1.1705 C 0 0 0 0 0 0 1.1574 -1.2328 -0.0784 C 0 0 0 0 0 0 0.4652 -0.1186 0.4418 C 0 0 0 0 0 0 -0.7617 0.2734 -0.1351 C 0 0 0 0 0 0 -1.2900 -0.4431 -1.2267 C 0 0 0 0 0 0 1.0503 0.6625 1.6074 C 0 0 0 0 0 0 2.1854 1.4757 1.2024 N 0 0 0 0 0 0 2.4638 2.0226 -0.0371 C 0 0 0 0 0 0 3.6303 2.7069 0.1272 C 0 0 0 0 0 0 4.0051 2.5593 1.4867 C 0 0 0 0 0 0 3.1159 1.8178 2.1305 N 0 0 0 0 0 0 4.2952 3.4117 -0.8989 N 0 0 0 0 0 0 4.6979 4.6984 -0.9263 C 0 0 0 0 0 0 5.2771 5.0533 -2.0753 N 0 0 0 0 0 0 5.2798 3.9160 -2.8520 N 0 0 0 0 0 0 4.6893 2.9768 -2.1128 C 0 0 0 0 0 0 4.4510 1.2768 -2.6890 S 0 0 0 0 0 0 4.4579 5.6435 0.2076 C 0 0 2 0 0 0 3.3927 5.7374 0.4074 H 0 0 0 0 0 0 5.3217 6.8752 0.4040 C 0 0 0 0 0 0 5.4316 5.7173 1.3638 C 0 0 1 0 0 0 6.3315 5.1091 1.2874 H 0 0 0 0 0 0 4.9604 5.8170 2.7893 C 0 0 0 0 0 0 3.7990 6.5433 3.1404 C 0 0 0 0 0 0 3.3709 6.6100 4.4804 C 0 0 0 0 0 0 4.0999 5.9508 5.4869 C 0 0 0 0 0 0 5.2587 5.2273 5.1506 C 0 0 0 0 0 0 5.6852 5.1631 3.8101 C 0 0 0 0 0 0 -1.0005 -2.1021 -2.5823 H 0 0 0 0 0 0 1.1625 -2.7990 -1.5679 H 0 0 0 0 0 0 2.0995 -1.5375 0.3559 H 0 0 0 0 0 0 -1.3022 1.1245 0.2540 H 0 0 0 0 0 0 -2.2298 -0.1421 -1.6671 H 0 0 0 0 0 0 0.2978 1.3148 2.0517 H 0 0 0 0 0 0 1.3697 -0.0340 2.3843 H 0 0 0 0 0 0 1.8307 1.8686 -0.8995 H 0 0 0 0 0 0 4.8641 2.9450 2.0158 H 0 0 0 0 0 0 5.0555 1.4801 -3.8628 H 0 0 0 0 0 0 6.1375 7.0261 -0.3004 H 0 0 0 0 0 0 4.8287 7.7835 0.7424 H 0 0 0 0 0 0 3.2226 7.0584 2.3863 H 0 0 0 0 0 0 2.4815 7.1674 4.7364 H 0 0 0 0 0 0 3.7715 6.0002 6.5151 H 0 0 0 0 0 0 5.8209 4.7203 5.9214 H 0 0 0 0 0 0 6.5776 4.6025 3.5713 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02809238 > 19_R_14_22_21_20 > 22_R_24_19_21_23 > 17.8643 > 8.44088e-05 > 1 > 19_R_14_22_21_20 > 22_R_24_19_21_23 > 19_R_14_22_21_20 > 22_R_24_19_21_23 > ZINC02809238-1508 $$$$ ZINC02818690 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.8135 9.2752 0.5820 C 0 0 0 0 0 0 3.9383 8.0542 0.3885 C 0 0 0 0 0 0 2.8864 8.0796 -0.5490 C 0 0 0 0 0 0 2.0731 6.9440 -0.7295 C 0 0 0 0 0 0 2.3086 5.7671 0.0142 C 0 0 0 0 0 0 3.3569 5.7527 0.9651 C 0 0 0 0 0 0 4.1702 6.8887 1.1461 C 0 0 0 0 0 0 1.4228 4.5704 -0.1858 C 0 0 0 0 0 0 0.2401 4.7126 -0.4907 O 0 0 0 0 0 0 2.0483 3.3907 -0.0763 N 0 0 0 0 0 0 1.4953 2.1000 -0.1908 C 0 0 0 0 0 0 2.2952 1.0493 -0.0020 N 0 0 0 0 0 0 1.6170 -0.1642 -0.1792 C 0 0 0 0 0 0 0.2756 -0.0105 -0.4332 C 0 0 0 0 0 0 -0.1785 1.6688 -0.5459 S 0 0 0 0 0 0 2.2467 -1.3449 0.0045 O 0 0 0 0 0 0 3.0065 -1.8728 -0.9853 C 0 0 0 0 0 0 3.1181 -1.3841 -2.1130 O 0 0 0 0 0 0 3.6878 -3.1369 -0.5756 C 0 0 0 0 0 0 3.5582 -3.6722 0.7297 C 0 0 0 0 0 0 4.2148 -4.8680 1.0815 C 0 0 0 0 0 0 5.0108 -5.5445 0.1363 C 0 0 0 0 0 0 5.1447 -5.0205 -1.1645 C 0 0 0 0 0 0 4.4885 -3.8249 -1.5162 C 0 0 0 0 0 0 5.7143 -6.8315 0.5143 C 0 0 0 0 0 0 5.1936 9.3253 1.6027 H 0 0 0 0 0 0 5.6629 9.2411 -0.1004 H 0 0 0 0 0 0 4.2530 10.1902 0.3878 H 0 0 0 0 0 0 2.6951 8.9695 -1.1316 H 0 0 0 0 0 0 1.2629 6.9746 -1.4452 H 0 0 0 0 0 0 3.5410 4.8793 1.5737 H 0 0 0 0 0 0 4.9689 6.8639 1.8738 H 0 0 0 0 0 0 3.0352 3.4281 0.1123 H 0 0 0 0 0 0 -0.4679 -0.7795 -0.5741 H 0 0 0 0 0 0 2.9577 -3.1762 1.4785 H 0 0 0 0 0 0 4.1042 -5.2628 2.0813 H 0 0 0 0 0 0 5.7507 -5.5315 -1.8990 H 0 0 0 0 0 0 4.6033 -3.4361 -2.5188 H 0 0 0 0 0 0 5.9625 -6.8429 1.5760 H 0 0 0 0 0 0 5.0730 -7.6870 0.3015 H 0 0 0 0 0 0 6.6412 -6.9482 -0.0481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC02818690 > 3.42173 > 0.000100264 > 1 > ZINC02818690-1509 $$$$ ZINC02820141 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.2044 2.0658 -2.7131 C 0 0 0 0 0 0 2.1236 2.3082 -1.2439 C 0 0 0 0 0 0 1.1538 2.1410 -0.2996 C 0 0 0 0 0 0 1.7421 2.5160 0.9416 C 0 0 0 0 0 0 2.9780 2.9535 0.7363 N 0 0 0 0 0 0 3.2285 2.8210 -0.6390 O 0 0 0 0 0 0 1.2020 2.4766 2.3019 C 0 0 0 0 0 0 1.4688 1.3609 3.1271 C 0 0 0 0 0 0 0.9612 1.3086 4.4396 C 0 0 0 0 0 0 0.1827 2.3689 4.9397 C 0 0 0 0 0 0 -0.0907 3.4812 4.1220 C 0 0 0 0 0 0 0.4134 3.5379 2.8071 C 0 0 0 0 0 0 0.0277 4.9107 1.8294 Cl 0 0 0 0 0 0 2.2038 0.3211 2.6655 F 0 0 0 0 0 0 -0.2088 1.5736 -0.5256 C 0 0 0 0 0 0 -0.3869 0.6558 -1.3217 O 0 0 0 0 0 0 -1.2051 2.1627 0.1417 N 0 0 0 0 0 0 -2.5995 1.7469 0.0874 C 0 0 0 0 0 0 -3.5129 2.9502 0.3497 C 0 0 1 0 0 0 -3.3728 3.6848 -0.4459 H 0 0 0 0 0 0 -4.9995 2.5547 0.4251 C 0 0 0 0 0 0 -5.7966 3.7187 0.6097 O 0 0 0 0 0 0 -5.3234 4.5903 1.5637 C 0 0 0 0 0 0 -6.1779 5.6002 2.0460 C 0 0 0 0 0 0 -5.7266 6.5032 3.0281 C 0 0 0 0 0 0 -4.4146 6.4002 3.5293 C 0 0 0 0 0 0 -3.5522 5.3983 3.0436 C 0 0 0 0 0 0 -3.9947 4.4974 2.0559 C 0 0 0 0 0 0 -3.1261 3.5369 1.5904 O 0 0 0 0 0 0 1.4574 2.6563 -3.2427 H 0 0 0 0 0 0 3.1874 2.3329 -3.1009 H 0 0 0 0 0 0 2.0258 1.0142 -2.9378 H 0 0 0 0 0 0 1.1735 0.4492 5.0591 H 0 0 0 0 0 0 -0.2050 2.3277 5.9476 H 0 0 0 0 0 0 -0.6899 4.2946 4.5042 H 0 0 0 0 0 0 -1.0091 2.9793 0.7030 H 0 0 0 0 0 0 -2.8387 1.3076 -0.8831 H 0 0 0 0 0 0 -2.7615 0.9724 0.8379 H 0 0 0 0 0 0 -5.3117 2.0620 -0.4960 H 0 0 0 0 0 0 -5.1768 1.8543 1.2427 H 0 0 0 0 0 0 -7.1850 5.6764 1.6634 H 0 0 0 0 0 0 -6.3881 7.2742 3.3963 H 0 0 0 0 0 0 -4.0673 7.0938 4.2815 H 0 0 0 0 0 0 -2.5431 5.3299 3.4188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC02820141 > 19_S_29_21_18_20 > 9.17511 > 6.52221e-05 > 1 > 19_S_29_21_18_20 > 19_S_29_21_18_20 > ZINC02820141-1510 $$$$ ZINC02825770 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.9017 0.2059 0.4484 C 0 0 0 0 0 0 -1.5568 0.8448 0.1655 C 0 0 0 0 0 0 -1.4844 2.1660 -0.3087 C 0 0 0 0 0 0 -0.2374 2.7578 -0.5846 C 0 0 0 0 0 0 0.9641 2.0354 -0.3735 C 0 0 0 0 0 0 2.2231 2.7503 -0.6925 C 0 0 0 0 0 0 2.1599 4.0032 -1.1845 C 0 0 0 0 0 0 0.8905 4.7226 -1.4036 C 0 0 0 0 0 0 0.8561 5.8641 -1.8555 O 0 0 0 0 0 0 -0.2420 4.0468 -1.0695 O 0 0 0 0 0 0 3.5645 2.1758 -0.5242 C 0 0 0 0 0 0 4.1817 2.1920 0.7434 C 0 0 0 0 0 0 5.4797 1.6670 0.8977 C 0 0 0 0 0 0 6.1587 1.1285 -0.2132 C 0 0 0 0 0 0 5.5373 1.1051 -1.4776 C 0 0 0 0 0 0 4.2373 1.6245 -1.6339 C 0 0 0 0 0 0 0.8925 0.7015 0.1177 C 0 0 0 0 0 0 -0.3705 0.1180 0.3708 C 0 0 0 0 0 0 2.0304 -0.0463 0.2994 O 0 0 0 0 0 0 2.2037 -0.5969 1.6074 C 0 0 0 0 0 0 3.4588 -1.4721 1.6423 C 0 0 0 0 0 0 3.7414 -2.0765 2.6747 O 0 0 0 0 0 0 4.1665 -1.5300 0.5022 N 0 0 0 0 0 0 5.3460 -2.2578 0.1930 C 0 0 0 0 0 0 5.6713 -2.4075 -1.1725 C 0 0 0 0 0 0 6.8380 -3.0958 -1.5581 C 0 0 0 0 0 0 7.6927 -3.6359 -0.5806 C 0 0 0 0 0 0 7.3823 -3.4852 0.7827 C 0 0 0 0 0 0 6.2164 -2.7969 1.1717 C 0 0 0 0 0 0 8.8145 -4.2949 -0.9522 F 0 0 0 0 0 0 -3.1530 0.3079 1.5045 H 0 0 0 0 0 0 -3.6916 0.6763 -0.1382 H 0 0 0 0 0 0 -2.8878 -0.8558 0.1998 H 0 0 0 0 0 0 -2.3885 2.7348 -0.4743 H 0 0 0 0 0 0 3.0665 4.5370 -1.4297 H 0 0 0 0 0 0 3.6649 2.6120 1.5944 H 0 0 0 0 0 0 5.9559 1.6780 1.8677 H 0 0 0 0 0 0 7.1542 0.7249 -0.0928 H 0 0 0 0 0 0 6.0607 0.6904 -2.3270 H 0 0 0 0 0 0 3.7637 1.6124 -2.6053 H 0 0 0 0 0 0 -0.4394 -0.9053 0.7088 H 0 0 0 0 0 0 2.3086 0.2061 2.3382 H 0 0 0 0 0 0 1.3617 -1.2168 1.9137 H 0 0 0 0 0 0 3.7661 -0.9702 -0.2386 H 0 0 0 0 0 0 5.0274 -1.9967 -1.9363 H 0 0 0 0 0 0 7.0820 -3.2118 -2.6034 H 0 0 0 0 0 0 8.0428 -3.8969 1.5310 H 0 0 0 0 0 0 6.0172 -2.6887 2.2271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 18 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 17 2 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02825770 > 19.7336 > 8.50404e-05 > 1 > ZINC02825770-1511 $$$$ ZINC02830563 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.0631 4.1244 -3.9982 C 0 0 0 0 0 0 0.0749 3.0630 -3.0656 O 0 0 0 0 0 0 -1.0704 2.5430 -2.4940 C 0 0 0 0 0 0 -2.3749 2.8505 -2.9507 C 0 0 0 0 0 0 -3.5005 2.2677 -2.3437 C 0 0 0 0 0 0 -3.3425 1.3637 -1.2774 C 0 0 0 0 0 0 -4.4813 0.7781 -0.6862 C 0 0 0 0 0 0 -4.3383 -0.1300 0.3789 C 0 0 0 0 0 0 -3.0554 -0.4539 0.8560 C 0 0 0 0 0 0 -1.9156 0.1293 0.2696 C 0 0 0 0 0 0 -2.0440 1.0444 -0.8040 C 0 0 0 0 0 0 -0.9091 1.6503 -1.4047 C 0 0 0 0 0 0 0.4547 1.3115 -0.9550 C 0 0 0 0 0 0 1.3762 2.1204 -0.3723 C 0 0 0 0 0 0 1.1111 3.5145 0.0167 C 0 0 0 0 0 0 0.0278 4.0918 -0.0575 O 0 0 0 0 0 0 2.1509 4.2048 0.4899 N 0 0 0 0 0 0 3.3825 3.7484 0.7337 C 0 0 0 0 0 0 4.2223 4.5363 1.1645 O 0 0 0 0 0 0 3.6289 2.4294 0.4995 N 0 0 0 0 0 0 2.7254 1.5951 -0.0981 C 0 0 0 0 0 0 3.0433 0.4452 -0.4211 O 0 0 0 0 0 0 4.9365 1.8920 0.9709 C 0 0 0 0 0 0 4.9115 0.5763 1.7560 C 0 0 0 0 0 0 5.6147 -0.5395 1.2504 C 0 0 0 0 0 0 5.6171 -1.7617 1.9494 C 0 0 0 0 0 0 4.9191 -1.8778 3.1655 C 0 0 0 0 0 0 4.2200 -0.7697 3.6798 C 0 0 0 0 0 0 4.2136 0.4548 2.9838 C 0 0 0 0 0 0 3.3440 1.7852 3.6626 Cl 0 0 0 0 0 0 -0.5550 3.7898 -4.9123 H 0 0 0 0 0 0 -0.6185 4.9610 -3.5715 H 0 0 0 0 0 0 0.9256 4.4918 -4.2727 H 0 0 0 0 0 0 -2.5412 3.5275 -3.7736 H 0 0 0 0 0 0 -4.4872 2.5145 -2.7070 H 0 0 0 0 0 0 -5.4698 1.0225 -1.0467 H 0 0 0 0 0 0 -5.2125 -0.5766 0.8300 H 0 0 0 0 0 0 -2.9440 -1.1499 1.6749 H 0 0 0 0 0 0 -0.9459 -0.1376 0.6619 H 0 0 0 0 0 0 0.7434 0.3013 -1.2072 H 0 0 0 0 0 0 1.9783 5.1704 0.7179 H 0 0 0 0 0 0 5.5655 1.7685 0.0885 H 0 0 0 0 0 0 5.4856 2.5863 1.6088 H 0 0 0 0 0 0 6.1473 -0.4672 0.3132 H 0 0 0 0 0 0 6.1523 -2.6111 1.5492 H 0 0 0 0 0 0 4.9191 -2.8149 3.7029 H 0 0 0 0 0 0 3.6856 -0.8569 4.6143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 M END > ZINC02830563 > -14.4911 > 8.66703e-05 > 1 > ZINC02830563-1512 $$$$ ZINC02836719 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.3663 3.6997 0.1304 C 0 0 0 0 0 0 -1.2918 2.6083 -0.0002 C 0 0 0 0 0 0 -0.9664 1.9812 1.2759 N 0 0 0 0 0 0 -1.3131 0.7602 1.7464 C 0 0 0 0 0 0 -0.7870 0.4993 2.9475 N 0 0 0 0 0 0 -0.0547 1.6094 3.2923 N 0 0 0 0 0 0 -0.1852 2.4531 2.2691 C 0 0 0 0 0 0 0.5895 4.0367 2.1802 S 0 0 0 0 0 0 1.4150 4.0548 3.8110 C 0 0 0 0 0 0 2.2019 5.3294 4.1203 C 0 0 0 0 0 0 2.7814 5.4210 5.1989 O 0 0 0 0 0 0 2.2046 6.2807 3.1725 N 0 0 0 0 0 0 2.8224 7.5590 3.1424 C 0 0 0 0 0 0 3.6259 8.0949 4.1789 C 0 0 0 0 0 0 4.1923 9.3780 4.0432 C 0 0 0 0 0 0 3.9638 10.1344 2.8776 C 0 0 0 0 0 0 3.1665 9.6052 1.8450 C 0 0 0 0 0 0 2.6000 8.3238 1.9789 C 0 0 0 0 0 0 1.8332 7.8185 0.9817 F 0 0 0 0 0 0 -2.1434 -0.2146 1.0446 C 0 0 0 0 0 0 -3.4397 0.1235 0.5989 C 0 0 0 0 0 0 -4.2260 -0.8257 -0.0838 C 0 0 0 0 0 0 -3.7214 -2.1192 -0.3199 C 0 0 0 0 0 0 -2.4329 -2.4652 0.1313 C 0 0 0 0 0 0 -1.6474 -1.5154 0.8137 C 0 0 0 0 0 0 -2.6001 4.1283 -0.8445 H 0 0 0 0 0 0 -3.2932 3.3094 0.5490 H 0 0 0 0 0 0 -2.0321 4.5153 0.7723 H 0 0 0 0 0 0 -1.6155 1.8420 -0.7048 H 0 0 0 0 0 0 -0.3778 3.0323 -0.4181 H 0 0 0 0 0 0 0.6670 3.9207 4.5932 H 0 0 0 0 0 0 2.1000 3.2086 3.8763 H 0 0 0 0 0 0 1.6737 6.0480 2.3432 H 0 0 0 0 0 0 3.8247 7.5460 5.0864 H 0 0 0 0 0 0 4.8041 9.7803 4.8382 H 0 0 0 0 0 0 4.3994 11.1180 2.7759 H 0 0 0 0 0 0 2.9866 10.1784 0.9478 H 0 0 0 0 0 0 -3.8383 1.1079 0.7898 H 0 0 0 0 0 0 -5.2186 -0.5639 -0.4212 H 0 0 0 0 0 0 -4.3253 -2.8488 -0.8404 H 0 0 0 0 0 0 -2.0478 -3.4599 -0.0418 H 0 0 0 0 0 0 -0.6609 -1.7831 1.1658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC02836719 > 3.53252 > 0.000102987 > 1 > ZINC02836719-1513 $$$$ ZINC02843220 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.5881 1.5430 1.7871 C 0 0 0 0 0 0 4.3648 2.7533 0.8690 C 0 0 0 0 0 0 4.6446 2.4427 -0.5291 N 0 0 0 0 0 0 5.8174 2.4672 -1.2109 C 0 0 0 0 0 0 5.6683 2.1370 -2.4990 N 0 0 0 0 0 0 4.3350 1.8654 -2.6764 N 0 0 0 0 0 0 3.7731 2.0575 -1.4844 C 0 0 0 0 0 0 2.0541 1.8236 -1.1533 S 0 0 0 0 0 0 1.4635 1.5241 -2.8575 C 0 0 0 0 0 0 -0.0443 1.3030 -2.9760 C 0 0 0 0 0 0 -0.5788 1.4005 -4.0775 O 0 0 0 0 0 0 -0.6943 1.0113 -1.8369 N 0 0 0 0 0 0 -2.0809 0.7837 -1.6086 C 0 0 0 0 0 0 -2.9324 0.2879 -2.6257 C 0 0 0 0 0 0 -4.2917 0.0388 -2.3659 C 0 0 0 0 0 0 -4.8183 0.2709 -1.0840 C 0 0 0 0 0 0 -3.9851 0.7526 -0.0555 C 0 0 0 0 0 0 -2.6110 1.0117 -0.3091 C 0 0 0 0 0 0 -1.8053 1.5012 0.7498 C 0 0 0 0 0 0 -2.3536 1.7207 2.0283 C 0 0 0 0 0 0 -3.7139 1.4569 2.2680 C 0 0 0 0 0 0 -4.5281 0.9748 1.2272 C 0 0 0 0 0 0 7.1406 2.8052 -0.6794 C 0 0 0 0 0 0 8.3544 2.9514 -1.2954 C 0 0 0 0 0 0 9.2952 3.2815 -0.2804 C 0 0 0 0 0 0 8.5888 3.3125 0.8874 C 0 0 0 0 0 0 7.2778 3.0247 0.6612 O 0 0 0 0 0 0 3.9377 0.7122 1.5111 H 0 0 0 0 0 0 5.6188 1.1900 1.7401 H 0 0 0 0 0 0 4.3747 1.7993 2.8251 H 0 0 0 0 0 0 4.9793 3.5975 1.1795 H 0 0 0 0 0 0 3.3362 3.1024 0.9599 H 0 0 0 0 0 0 1.9674 0.6487 -3.2686 H 0 0 0 0 0 0 1.7360 2.3738 -3.4849 H 0 0 0 0 0 0 -0.1111 1.0479 -1.0150 H 0 0 0 0 0 0 -2.5583 0.0818 -3.6175 H 0 0 0 0 0 0 -4.9291 -0.3357 -3.1535 H 0 0 0 0 0 0 -5.8637 0.0745 -0.8949 H 0 0 0 0 0 0 -0.7602 1.7252 0.6043 H 0 0 0 0 0 0 -1.7292 2.0957 2.8264 H 0 0 0 0 0 0 -4.1345 1.6266 3.2487 H 0 0 0 0 0 0 -5.5728 0.7769 1.4183 H 0 0 0 0 0 0 8.5316 2.8308 -2.3547 H 0 0 0 0 0 0 10.3534 3.4706 -0.3914 H 0 0 0 0 0 0 8.8491 3.5111 1.9176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC02843220 > 10.7179 > 0.000131001 > 1 > ZINC02843220-1514 $$$$ ZINC02846695 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.4883 -1.3065 -0.5677 C 0 0 0 0 0 0 1.6404 -0.1139 0.3544 C 0 0 0 0 0 0 1.4086 -0.2541 1.7377 C 0 0 0 0 0 0 1.5546 0.8565 2.5900 C 0 0 0 0 0 0 1.9321 2.1051 2.0628 C 0 0 0 0 0 0 2.1681 2.2586 0.6818 C 0 0 0 0 0 0 2.0212 1.1383 -0.1728 C 0 0 0 0 0 0 2.5457 3.5603 0.2564 N 0 0 0 0 0 0 2.8219 4.0381 -0.9680 C 0 0 0 0 0 0 2.7900 3.3720 -1.9995 O 0 0 0 0 0 0 3.1990 5.5161 -1.0601 C 0 0 0 0 0 0 3.2057 6.4111 0.5266 S 0 0 0 0 0 0 3.6639 8.0532 0.1082 C 0 0 0 0 0 0 3.9308 8.3964 -1.1833 N 0 0 0 0 0 0 4.2216 9.6784 -0.9798 C 0 0 0 0 0 0 4.1229 10.0467 0.3074 N 0 0 0 0 0 0 3.7651 8.9758 1.0555 N 0 0 0 0 0 0 4.3992 11.3507 0.7958 C 0 0 0 0 0 0 4.3464 12.4873 -0.0467 C 0 0 0 0 0 0 4.6257 13.7689 0.4683 C 0 0 0 0 0 0 4.9560 13.9280 1.8274 C 0 0 0 0 0 0 5.0024 12.8046 2.6742 C 0 0 0 0 0 0 4.7228 11.5231 2.1606 C 0 0 0 0 0 0 2.0713 3.1702 2.8893 F 0 0 0 0 0 0 1.1046 -0.9970 -1.5405 H 0 0 0 0 0 0 2.4533 -1.7909 -0.7186 H 0 0 0 0 0 0 0.7964 -2.0397 -0.1522 H 0 0 0 0 0 0 1.1198 -1.2101 2.1505 H 0 0 0 0 0 0 1.3783 0.7558 3.6503 H 0 0 0 0 0 0 2.1960 1.2146 -1.2348 H 0 0 0 0 0 0 2.6145 4.2451 0.9990 H 0 0 0 0 0 0 4.1884 5.5935 -1.5115 H 0 0 0 0 0 0 2.5029 6.0094 -1.7388 H 0 0 0 0 0 0 4.5205 10.3377 -1.7814 H 0 0 0 0 0 0 4.0794 12.4001 -1.0887 H 0 0 0 0 0 0 4.5816 14.6330 -0.1791 H 0 0 0 0 0 0 5.1684 14.9115 2.2222 H 0 0 0 0 0 0 5.2504 12.9236 3.7191 H 0 0 0 0 0 0 4.7592 10.6671 2.8197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC02846695 > -13.2631 > 6.23057e-05 > 1 > ZINC02846695-1515 $$$$ ZINC02849808 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -6.0323 2.1017 1.4255 C 0 0 0 0 0 0 -6.2583 2.8091 0.2298 C 0 0 0 0 0 0 -5.1680 3.2940 -0.5191 C 0 0 0 0 0 0 -3.8416 3.0686 -0.0854 C 0 0 0 0 0 0 -3.6258 2.3700 1.1270 C 0 0 0 0 0 0 -4.7163 1.8851 1.8758 C 0 0 0 0 0 0 -2.7081 3.6046 -0.8966 C 0 0 0 0 0 0 -2.8294 4.6393 -1.5521 O 0 0 0 0 0 0 -1.4275 2.8404 -0.8962 C 0 0 0 0 0 0 -1.4121 1.4273 -0.9210 C 0 0 0 0 0 0 -0.1904 0.7289 -0.9347 C 0 0 0 0 0 0 1.0329 1.4302 -0.9360 C 0 0 0 0 0 0 1.0284 2.8464 -0.9155 C 0 0 0 0 0 0 -0.2033 3.5439 -0.9030 C 0 0 0 0 0 0 2.2995 3.4741 -0.8556 N 0 0 0 0 0 0 2.6529 4.7652 -0.9405 C 0 0 0 0 0 0 1.8748 5.6847 -1.1829 O 0 0 0 0 0 0 4.0986 5.0514 -0.8102 C 0 0 0 0 0 0 4.8173 6.1490 -1.2088 C 0 0 0 0 0 0 6.2047 6.0622 -0.8858 C 0 0 0 0 0 0 6.5274 4.9013 -0.2318 C 0 0 0 0 0 0 5.1262 3.8919 0.0092 S 0 0 0 0 0 0 2.2027 0.7513 -0.9694 N 0 0 0 0 0 0 2.9570 0.6505 -2.2197 C 0 0 0 0 0 0 4.4548 0.3973 -1.9596 C 0 0 0 0 0 0 4.6197 -0.7423 -1.1221 O 0 0 0 0 0 0 3.9855 -0.5627 0.1400 C 0 0 0 0 0 0 2.4715 -0.3615 -0.0605 C 0 0 0 0 0 0 -6.8690 1.7326 2.0014 H 0 0 0 0 0 0 -7.2684 2.9844 -0.1121 H 0 0 0 0 0 0 -5.3513 3.8429 -1.4330 H 0 0 0 0 0 0 -2.6226 2.2085 1.4959 H 0 0 0 0 0 0 -4.5436 1.3520 2.7998 H 0 0 0 0 0 0 -2.3387 0.8706 -0.9384 H 0 0 0 0 0 0 -0.1992 -0.3505 -0.9635 H 0 0 0 0 0 0 -0.2342 4.6235 -0.8836 H 0 0 0 0 0 0 3.0486 2.8091 -0.7303 H 0 0 0 0 0 0 4.3865 6.9998 -1.7176 H 0 0 0 0 0 0 6.9037 6.8471 -1.1385 H 0 0 0 0 0 0 7.4947 4.5815 0.1303 H 0 0 0 0 0 0 2.5460 -0.1702 -2.8095 H 0 0 0 0 0 0 2.8313 1.5537 -2.8190 H 0 0 0 0 0 0 4.9214 1.2689 -1.4995 H 0 0 0 0 0 0 4.9741 0.2233 -2.9022 H 0 0 0 0 0 0 4.4239 0.2891 0.6629 H 0 0 0 0 0 0 4.1684 -1.4423 0.7575 H 0 0 0 0 0 0 1.9923 -0.1803 0.9029 H 0 0 0 0 0 0 2.0322 -1.2731 -0.4681 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02849808 > 47.079 > 0.000118229 > 1 > ZINC02849808-1516 $$$$ ZINC02851591 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.9190 0.7687 -0.6771 C 0 0 0 0 0 0 -1.4357 1.2837 0.6486 C 0 0 0 0 0 0 -2.7953 1.5677 0.8272 C 0 0 0 0 0 0 -3.2398 2.0222 2.0889 C 0 0 0 0 0 0 -2.2844 2.1746 3.1317 C 0 0 0 0 0 0 -2.6289 2.6227 4.4336 C 0 0 0 0 0 0 -1.6431 2.7688 5.4268 C 0 0 0 0 0 0 -0.3023 2.4719 5.1329 C 0 0 0 0 0 0 0.0436 2.0289 3.8441 C 0 0 0 0 0 0 -0.9261 1.8723 2.8358 C 0 0 0 0 0 0 -0.5254 1.4479 1.6197 N 0 0 0 0 0 0 -4.7023 2.3064 2.2638 C 0 0 0 0 0 0 -5.3694 1.8388 3.1838 O 0 0 0 0 0 0 -5.2135 3.1070 1.3254 N 0 0 0 0 0 0 -6.6104 3.2499 1.1907 N 0 0 0 0 0 0 -7.3384 2.9712 0.0860 C 0 0 0 0 0 0 -8.9952 3.0310 0.1088 S 0 0 0 0 0 0 -6.5443 2.6360 -0.9629 N 0 0 0 0 0 0 -6.9755 2.1003 -2.2494 C 0 0 1 0 0 0 -7.8609 1.4791 -2.1017 H 0 0 0 0 0 0 -7.3239 3.2280 -3.2356 C 0 0 0 0 0 0 -5.8670 1.2107 -2.7897 C 0 0 0 0 0 0 -4.5749 1.7346 -3.0237 C 0 0 0 0 0 0 -3.5430 0.8982 -3.4916 C 0 0 0 0 0 0 -3.7954 -0.4671 -3.7246 C 0 0 0 0 0 0 -5.0807 -0.9940 -3.4935 C 0 0 0 0 0 0 -6.1138 -0.1573 -3.0278 C 0 0 0 0 0 0 0.0341 0.2532 -0.5527 H 0 0 0 0 0 0 -0.7725 1.5962 -1.3708 H 0 0 0 0 0 0 -1.6259 0.0661 -1.1188 H 0 0 0 0 0 0 -3.4891 1.3881 0.0172 H 0 0 0 0 0 0 -3.6494 2.8531 4.7011 H 0 0 0 0 0 0 -1.9181 3.1049 6.4178 H 0 0 0 0 0 0 0.4585 2.5804 5.8929 H 0 0 0 0 0 0 1.0708 1.7968 3.6105 H 0 0 0 0 0 0 -4.6810 3.5702 0.6067 H 0 0 0 0 0 0 -7.0569 3.3676 2.0932 H 0 0 0 0 0 0 -5.5572 2.5722 -0.7922 H 0 0 0 0 0 0 -7.6309 2.8167 -4.1976 H 0 0 0 0 0 0 -8.1503 3.8358 -2.8659 H 0 0 0 0 0 0 -6.4790 3.8928 -3.4135 H 0 0 0 0 0 0 -4.3730 2.7825 -2.8562 H 0 0 0 0 0 0 -2.5591 1.3039 -3.6788 H 0 0 0 0 0 0 -3.0060 -1.1104 -4.0862 H 0 0 0 0 0 0 -5.2755 -2.0416 -3.6736 H 0 0 0 0 0 0 -7.0952 -0.5733 -2.8479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02851591 > 19_S_18_22_21_20 > -54.0144 > 0.000105043 > 1 > 19_S_18_22_21_20 > 19_S_18_22_21_20 > ZINC02851591-1517 $$$$ ZINC02852573 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 6.4440 -4.5520 -5.0939 C 0 0 0 0 0 0 5.0896 -4.9356 -5.0785 C 0 0 0 0 0 0 4.1025 -4.0159 -4.6742 C 0 0 0 0 0 0 4.4603 -2.7100 -4.2841 C 0 0 0 0 0 0 5.8217 -2.3277 -4.3013 C 0 0 0 0 0 0 6.8084 -3.2487 -4.7052 C 0 0 0 0 0 0 3.1651 -1.6067 -3.7791 S 0 0 0 0 0 0 4.0060 -0.0980 -3.3956 C 0 0 0 0 0 0 4.1429 0.8895 -4.3901 C 0 0 0 0 0 0 4.7995 2.1000 -4.0947 C 0 0 0 0 0 0 5.3190 2.3211 -2.8042 C 0 0 0 0 0 0 5.1807 1.3346 -1.8084 C 0 0 0 0 0 0 4.5190 0.1225 -2.0980 C 0 0 0 0 0 0 4.3714 -0.8292 -1.1631 N 0 0 0 0 0 0 3.7113 -0.6332 0.4076 S 0 0 0 0 0 0 4.6857 0.1684 1.1623 O 0 0 0 0 0 0 3.3323 -1.9889 0.8288 O 0 0 0 0 0 0 2.2351 0.3278 0.0983 C 0 0 0 0 0 0 1.0612 -0.3223 -0.3276 C 0 0 0 0 0 0 -0.0932 0.4375 -0.6016 C 0 0 0 0 0 0 -0.0708 1.8385 -0.4514 C 0 0 0 0 0 0 1.1259 2.4895 -0.0455 C 0 0 0 0 0 0 2.2734 1.7270 0.2413 C 0 0 0 0 0 0 1.1887 3.8584 0.0798 O 0 0 0 0 0 0 0.1235 4.5576 -0.5546 C 0 0 0 0 0 0 -1.2125 3.8820 -0.2083 C 0 0 0 0 0 0 -1.2171 2.5517 -0.7148 O 0 0 0 0 0 0 7.2029 -5.2572 -5.4022 H 0 0 0 0 0 0 4.8067 -5.9353 -5.3750 H 0 0 0 0 0 0 3.0644 -4.3149 -4.6626 H 0 0 0 0 0 0 6.1393 -1.3393 -4.0085 H 0 0 0 0 0 0 7.8479 -2.9540 -4.7147 H 0 0 0 0 0 0 3.7425 0.7177 -5.3785 H 0 0 0 0 0 0 4.9049 2.8578 -4.8580 H 0 0 0 0 0 0 5.8264 3.2476 -2.5757 H 0 0 0 0 0 0 5.5913 1.5122 -0.8242 H 0 0 0 0 0 0 4.0593 -1.7026 -1.5624 H 0 0 0 0 0 0 1.0548 -1.3968 -0.4412 H 0 0 0 0 0 0 -1.0004 -0.0533 -0.9224 H 0 0 0 0 0 0 3.1870 2.2098 0.5555 H 0 0 0 0 0 0 0.1266 5.5923 -0.2116 H 0 0 0 0 0 0 0.2817 4.5739 -1.6340 H 0 0 0 0 0 0 -1.3727 3.8688 0.8708 H 0 0 0 0 0 0 -2.0429 4.4316 -0.6517 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02852573 > -16.0724 > 5.97741e-05 > 1 > ZINC02852573-1518 $$$$ ZINC02857612 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.4386 -4.1463 1.9224 C 0 0 0 0 0 0 3.7108 -4.7553 0.6995 C 0 0 2 0 0 0 4.2490 -4.4047 -0.1836 H 0 0 0 0 0 0 2.2702 -4.2255 0.5901 C 0 0 0 0 0 0 1.3173 -4.9833 0.7736 O 0 0 0 0 0 0 2.1538 -2.9204 0.2989 N 0 0 0 0 0 0 0.9729 -2.1397 0.1495 C 0 0 0 0 0 0 -0.2268 -2.7025 -0.3491 C 0 0 0 0 0 0 -1.3722 -1.9073 -0.5302 C 0 0 0 0 0 0 -1.3325 -0.5357 -0.2270 C 0 0 0 0 0 0 -0.1448 0.0457 0.2584 C 0 0 0 0 0 0 1.0165 -0.7508 0.4498 C 0 0 0 0 0 0 2.1906 -0.1319 0.9474 C 0 0 0 0 0 0 2.2088 1.2458 1.2392 C 0 0 0 0 0 0 1.0550 2.0248 1.0407 C 0 0 0 0 0 0 -0.1200 1.4249 0.5525 C 0 0 0 0 0 0 3.7113 -6.2375 0.6727 N 0 0 0 0 0 0 3.6760 -6.9127 -0.4855 C 0 0 0 0 0 0 3.7607 -6.4205 -1.6109 O 0 0 0 0 0 0 3.5365 -8.4150 -0.2656 C 0 0 1 0 0 0 2.5640 -8.7116 -0.6612 H 0 0 0 0 0 0 4.6349 -9.2393 -0.9883 C 0 0 0 0 0 0 4.9153 -10.5475 -0.2770 C 0 0 0 0 0 0 4.8842 -10.6201 1.0602 C 0 0 0 0 0 0 4.5721 -9.4197 1.9267 C 0 0 0 0 0 0 3.4895 -8.5263 1.2735 C 0 0 1 0 0 0 2.5064 -8.8967 1.5673 H 0 0 0 0 0 0 3.5895 -7.0716 1.7202 C 0 0 0 0 0 0 3.5727 -6.7658 2.9113 O 0 0 0 0 0 0 5.1943 -12.0647 1.9504 Cl 0 0 0 0 0 0 3.8654 -4.2644 2.8434 H 0 0 0 0 0 0 5.4158 -4.6057 2.0733 H 0 0 0 0 0 0 4.6032 -3.0768 1.7908 H 0 0 0 0 0 0 3.0186 -2.4089 0.2546 H 0 0 0 0 0 0 -0.2847 -3.7494 -0.6087 H 0 0 0 0 0 0 -2.2813 -2.3524 -0.9075 H 0 0 0 0 0 0 -2.2175 0.0669 -0.3716 H 0 0 0 0 0 0 3.0917 -0.6971 1.1250 H 0 0 0 0 0 0 3.1092 1.7056 1.6205 H 0 0 0 0 0 0 1.0688 3.0814 1.2662 H 0 0 0 0 0 0 -1.0034 2.0293 0.4060 H 0 0 0 0 0 0 4.3151 -9.4505 -2.0095 H 0 0 0 0 0 0 5.5710 -8.6833 -1.0652 H 0 0 0 0 0 0 5.1714 -11.4113 -0.8743 H 0 0 0 0 0 0 4.2428 -9.7414 2.9158 H 0 0 0 0 0 0 5.5005 -8.8652 2.0737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC02857612 > 2_R_17_4_1_3 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > -0.0976239 > 8.97762e-05 > 1 > 2_R_17_4_1_3 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > 2_R_17_4_1_3 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > ZINC02857612-1519 $$$$ ZINC02859451 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.0264 3.4208 1.1807 C 0 0 0 0 0 0 2.5082 2.7324 -0.0092 N 0 0 0 0 0 0 3.6259 2.9645 -0.7394 C 0 0 0 0 0 0 3.7460 2.1266 -1.7755 N 0 0 0 0 0 0 2.6525 1.2980 -1.7287 N 0 0 0 0 0 0 1.9512 1.6954 -0.6679 C 0 0 0 0 0 0 0.4348 0.9511 -0.1537 S 0 0 0 0 0 0 0.2796 -0.3349 -1.4438 C 0 0 0 0 0 0 -0.9631 -1.2189 -1.3267 C 0 0 0 0 0 0 -1.1388 -2.1066 -2.1567 O 0 0 0 0 0 0 -1.7937 -0.9590 -0.3041 N 0 0 0 0 0 0 -3.0111 -1.5792 0.0834 C 0 0 0 0 0 0 -3.6158 -2.6684 -0.5911 C 0 0 0 0 0 0 -4.8285 -3.2081 -0.1182 C 0 0 0 0 0 0 -5.4461 -2.6685 1.0265 C 0 0 0 0 0 0 -4.8485 -1.5861 1.6997 C 0 0 0 0 0 0 -3.6372 -1.0459 1.2287 C 0 0 0 0 0 0 -3.0657 -0.0037 1.8803 F 0 0 0 0 0 0 4.6400 3.9939 -0.4932 C 0 0 0 0 0 0 5.7890 4.2750 -1.1967 C 0 0 0 0 0 0 6.4134 5.3754 -0.5273 C 0 0 0 0 0 0 7.5797 6.1577 -0.6897 C 0 0 0 0 0 0 7.8780 7.2058 0.2098 C 0 0 0 0 0 0 7.0161 7.4927 1.2900 C 0 0 0 0 0 0 5.8473 6.7284 1.4747 C 0 0 0 0 0 0 5.5718 5.6924 0.5684 C 0 0 0 0 0 0 4.4896 4.8396 0.5784 O 0 0 0 0 0 0 2.7665 3.3376 1.9768 H 0 0 0 0 0 0 1.8615 4.4741 0.9528 H 0 0 0 0 0 0 1.0893 2.9968 1.5382 H 0 0 0 0 0 0 0.2653 0.1408 -2.4251 H 0 0 0 0 0 0 1.1581 -0.9804 -1.4149 H 0 0 0 0 0 0 -1.5022 -0.1926 0.2888 H 0 0 0 0 0 0 -3.1735 -3.1093 -1.4712 H 0 0 0 0 0 0 -5.2840 -4.0391 -0.6380 H 0 0 0 0 0 0 -6.3761 -3.0841 1.3872 H 0 0 0 0 0 0 -5.3155 -1.1664 2.5781 H 0 0 0 0 0 0 6.1386 3.7592 -2.0781 H 0 0 0 0 0 0 8.2480 5.9492 -1.5118 H 0 0 0 0 0 0 8.7750 7.7942 0.0701 H 0 0 0 0 0 0 7.2531 8.2971 1.9733 H 0 0 0 0 0 0 5.1727 6.9282 2.2927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC02859451 > -11.687 > 0.000114487 > 1 > ZINC02859451-1520 $$$$ ZINC02860724 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.0875 -4.3897 -0.9489 C 0 0 0 0 0 0 -2.1358 -2.8836 -1.1276 C 0 0 0 0 0 0 -3.3785 -2.2194 -1.1207 C 0 0 0 0 0 0 -3.4345 -0.8280 -1.3063 C 0 0 0 0 0 0 -2.2513 -0.0954 -1.4994 C 0 0 0 0 0 0 -0.9933 -0.7414 -1.4982 C 0 0 0 0 0 0 -0.9394 -2.1494 -1.3039 C 0 0 0 0 0 0 0.2484 -2.8355 -1.2960 O 0 0 0 0 0 0 0.9193 -2.8160 -0.0454 C 0 0 0 0 0 0 0.2451 0.0746 -1.7458 C 0 0 0 0 0 0 1.1255 -0.3192 -2.5075 O 0 0 0 0 0 0 0.2987 1.2136 -1.0286 N 0 0 0 0 0 0 1.2924 2.2326 -1.0043 C 0 0 0 0 0 0 2.2915 2.3723 -2.0061 C 0 0 0 0 0 0 3.2400 3.4131 -1.9336 C 0 0 0 0 0 0 3.1674 4.3052 -0.8551 C 0 0 0 0 0 0 2.1879 4.2069 0.1532 C 0 0 0 0 0 0 1.2442 3.1608 0.0665 C 0 0 0 0 0 0 2.3701 5.2219 1.0710 N 0 0 0 0 0 0 3.4361 5.8865 0.5946 C 0 0 0 0 0 0 3.9716 5.3903 -0.5680 O 0 0 0 0 0 0 4.0716 7.0656 1.1802 C 0 0 0 0 0 0 5.1931 7.6744 0.5795 C 0 0 0 0 0 0 5.7660 8.8082 1.1860 C 0 0 0 0 0 0 5.1960 9.2942 2.3745 C 0 0 0 0 0 0 4.1263 8.7247 2.9600 N 0 0 0 0 0 0 3.5809 7.6366 2.3728 C 0 0 0 0 0 0 -5.1119 0.0673 -1.3033 Br 0 0 0 0 0 0 -1.4370 -4.8400 -1.6996 H 0 0 0 0 0 0 -1.6971 -4.6416 0.0369 H 0 0 0 0 0 0 -3.0762 -4.8372 -1.0509 H 0 0 0 0 0 0 -4.2960 -2.7722 -0.9822 H 0 0 0 0 0 0 -2.3233 0.9687 -1.6712 H 0 0 0 0 0 0 1.8075 -3.4450 -0.1006 H 0 0 0 0 0 0 1.2410 -1.8094 0.2227 H 0 0 0 0 0 0 0.2838 -3.2017 0.7527 H 0 0 0 0 0 0 -0.4730 1.3272 -0.3926 H 0 0 0 0 0 0 2.3486 1.6919 -2.8455 H 0 0 0 0 0 0 4.0043 3.5248 -2.6872 H 0 0 0 0 0 0 0.5006 3.0944 0.8446 H 0 0 0 0 0 0 5.6157 7.2842 -0.3348 H 0 0 0 0 0 0 6.6250 9.2968 0.7506 H 0 0 0 0 0 0 5.6095 10.1619 2.8671 H 0 0 0 0 0 0 2.7249 7.2141 2.8783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 M END > ZINC02860724 > 5.23959 > 8.43782e-05 > 1 > ZINC02860724-1521 $$$$ ZINC02860918 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.6150 2.2914 2.6934 C 0 0 0 0 0 0 -0.7615 2.0590 2.0952 C 0 0 0 0 0 0 -1.8926 2.2152 2.9245 C 0 0 0 0 0 0 -3.1869 2.0097 2.4144 C 0 0 0 0 0 0 -3.3578 1.6517 1.0660 C 0 0 0 0 0 0 -2.2360 1.4963 0.2308 C 0 0 0 0 0 0 -0.9261 1.6866 0.7357 C 0 0 0 0 0 0 0.2277 1.5653 -0.0911 N 0 0 0 0 0 0 0.3980 0.8048 -1.1891 C 0 0 0 0 0 0 -0.4595 0.0602 -1.6599 O 0 0 0 0 0 0 1.7660 0.8721 -1.8717 C 0 0 0 0 0 0 3.0315 -0.1397 -1.0346 S 0 0 0 0 0 0 4.2724 1.0935 -0.5154 C 0 0 2 0 0 0 4.5839 1.6820 -1.3788 H 0 0 0 0 0 0 5.4863 0.4370 0.1521 C 0 0 0 0 0 0 5.5136 1.0712 1.5346 C 0 0 0 0 0 0 6.3782 0.7834 2.3610 O 0 0 0 0 0 0 4.5101 1.9496 1.6918 N 0 0 0 0 0 0 3.7722 2.0325 0.5751 C 0 0 0 0 0 0 2.7813 2.7448 0.3988 O 0 0 0 0 0 0 4.2332 2.6720 2.8961 C 0 0 0 0 0 0 3.9796 4.0649 2.8609 C 0 0 0 0 0 0 3.6806 4.7672 4.0440 C 0 0 0 0 0 0 3.6348 4.0882 5.2756 C 0 0 0 0 0 0 3.8901 2.7053 5.3235 C 0 0 0 0 0 0 4.1877 2.0004 4.1418 C 0 0 0 0 0 0 1.0376 3.2233 2.3184 H 0 0 0 0 0 0 0.5725 2.3625 3.7804 H 0 0 0 0 0 0 1.2901 1.4719 2.4477 H 0 0 0 0 0 0 -1.7733 2.4949 3.9612 H 0 0 0 0 0 0 -4.0479 2.1301 3.0559 H 0 0 0 0 0 0 -4.3499 1.4984 0.6674 H 0 0 0 0 0 0 -2.4044 1.2362 -0.8035 H 0 0 0 0 0 0 1.0467 2.0788 0.2202 H 0 0 0 0 0 0 1.6570 0.4958 -2.8894 H 0 0 0 0 0 0 2.0865 1.9088 -1.9685 H 0 0 0 0 0 0 5.3877 -0.6448 0.2461 H 0 0 0 0 0 0 6.4132 0.6568 -0.3778 H 0 0 0 0 0 0 4.0057 4.6076 1.9266 H 0 0 0 0 0 0 3.4861 5.8293 4.0061 H 0 0 0 0 0 0 3.4073 4.6283 6.1835 H 0 0 0 0 0 0 3.8600 2.1831 6.2689 H 0 0 0 0 0 0 4.3804 0.9384 4.2037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02860918 > 13_R_12_19_15_14 > 24.1676 > 9.72577e-05 > 1 > 13_R_12_19_15_14 > 13_R_12_19_15_14 > ZINC02860918-1522 $$$$ ZINC02861711 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -0.0296 4.3083 -0.1899 C 0 0 0 0 0 0 1.1945 3.5917 -0.2593 O 0 0 0 0 0 0 1.1534 2.2191 -0.1661 C 0 0 0 0 0 0 -0.0432 1.4663 -0.0085 C 0 0 0 0 0 0 0.0047 0.0592 0.0786 C 0 0 0 0 0 0 1.2564 -0.5689 0.0060 C 0 0 0 0 0 0 2.4634 0.1425 -0.1493 C 0 0 0 0 0 0 2.3950 1.5483 -0.2351 C 0 0 0 0 0 0 3.5193 -0.7456 -0.1874 N 0 0 0 0 0 0 2.9215 -1.9423 -0.0531 C 0 0 0 0 0 0 1.5547 -1.9138 0.0652 O 0 0 0 0 0 0 3.5818 -3.2478 -0.0266 C 0 0 0 0 0 0 4.9845 -3.3261 -0.1644 C 0 0 0 0 0 0 5.6326 -4.5752 -0.1497 C 0 0 0 0 0 0 4.8827 -5.7554 0.0075 C 0 0 0 0 0 0 3.4813 -5.6977 0.1597 C 0 0 0 0 0 0 2.8355 -4.4377 0.1312 C 0 0 0 0 0 0 2.7915 -6.9334 0.2957 N 0 0 0 0 0 0 1.5558 -7.1766 0.7685 C 0 0 0 0 0 0 0.8184 -6.3210 1.2536 O 0 0 0 0 0 0 1.1198 -8.5910 0.7669 C 0 0 0 0 0 0 0.1072 -9.1975 1.4649 C 0 0 0 0 0 0 -0.0200 -10.5900 1.1794 C 0 0 0 0 0 0 0.8934 -11.0295 0.2563 C 0 0 0 0 0 0 1.9274 -9.7348 -0.2873 S 0 0 0 0 0 0 -0.5334 4.1450 0.7637 H 0 0 0 0 0 0 0.1736 5.3757 -0.2763 H 0 0 0 0 0 0 -0.6991 4.0333 -1.0060 H 0 0 0 0 0 0 -1.0089 1.9466 0.0483 H 0 0 0 0 0 0 -0.8911 -0.5304 0.1991 H 0 0 0 0 0 0 3.3055 2.1131 -0.3542 H 0 0 0 0 0 0 5.5640 -2.4214 -0.2851 H 0 0 0 0 0 0 6.7063 -4.6259 -0.2589 H 0 0 0 0 0 0 5.3977 -6.7051 0.0176 H 0 0 0 0 0 0 1.7621 -4.3677 0.2224 H 0 0 0 0 0 0 3.3062 -7.7575 0.0316 H 0 0 0 0 0 0 -0.5368 -8.6822 2.1635 H 0 0 0 0 0 0 -0.7701 -11.2076 1.6531 H 0 0 0 0 0 0 1.0174 -12.0268 -0.1423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 M END > ZINC02861711 > 11.6002 > 7.90563e-05 > 1 > ZINC02861711-1523 $$$$ ZINC02861755 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.0703 -0.5898 1.4213 C 0 0 0 0 0 0 -1.6692 -0.0780 1.7137 C 0 0 0 0 0 0 -0.7961 -0.8697 2.4888 C 0 0 0 0 0 0 0.5107 -0.4270 2.7670 C 0 0 0 0 0 0 0.9558 0.8117 2.2699 C 0 0 0 0 0 0 0.0929 1.6108 1.4973 C 0 0 0 0 0 0 -1.2207 1.1734 1.2175 C 0 0 0 0 0 0 -2.0832 2.0101 0.4599 N 0 0 0 0 0 0 -2.1818 1.9984 -0.8747 C 0 0 0 0 0 0 -1.5239 1.3144 -1.6566 O 0 0 0 0 0 0 -3.2456 2.9785 -1.3492 C 0 0 0 0 0 0 -3.8156 3.5502 -0.0410 C 0 0 2 0 0 0 -3.6805 4.6313 0.0008 H 0 0 0 0 0 0 -2.9250 2.8916 1.0070 C 0 0 0 0 0 0 -3.0114 3.1736 2.2041 O 0 0 0 0 0 0 -5.5900 3.1465 0.1393 S 0 0 0 0 0 0 -6.0553 3.8419 1.7610 C 0 0 0 0 0 0 -6.3543 2.7620 2.8049 C 0 0 0 0 0 0 -7.5203 2.4270 2.9991 O 0 0 0 0 0 0 -5.2891 2.2435 3.4398 N 0 0 0 0 0 0 -5.1997 1.1803 4.3773 C 0 0 0 0 0 0 -3.9029 0.7097 4.6777 C 0 0 0 0 0 0 -3.7167 -0.3467 5.5892 C 0 0 0 0 0 0 -4.8282 -0.9385 6.2173 C 0 0 0 0 0 0 -6.1247 -0.4701 5.9325 C 0 0 0 0 0 0 -6.3133 0.5851 5.0184 C 0 0 0 0 0 0 -3.1972 -0.7534 0.3509 H 0 0 0 0 0 0 -3.2626 -1.5351 1.9295 H 0 0 0 0 0 0 -3.8247 0.1215 1.7560 H 0 0 0 0 0 0 -1.1228 -1.8254 2.8726 H 0 0 0 0 0 0 1.1738 -1.0409 3.3591 H 0 0 0 0 0 0 1.9600 1.1493 2.4813 H 0 0 0 0 0 0 0.4454 2.5613 1.1239 H 0 0 0 0 0 0 -2.7876 3.7514 -1.9664 H 0 0 0 0 0 0 -3.9907 2.4532 -1.9472 H 0 0 0 0 0 0 -5.2942 4.5315 2.1258 H 0 0 0 0 0 0 -6.9601 4.4347 1.6230 H 0 0 0 0 0 0 -4.3927 2.6297 3.1502 H 0 0 0 0 0 0 -3.0358 1.1494 4.2034 H 0 0 0 0 0 0 -2.7191 -0.7009 5.8051 H 0 0 0 0 0 0 -4.6871 -1.7485 6.9184 H 0 0 0 0 0 0 -6.9800 -0.9193 6.4159 H 0 0 0 0 0 0 -7.3222 0.9192 4.8307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02861755 > 12_R_16_14_11_13 > 24.7452 > 0.000150093 > 1 > 12_R_16_14_11_13 > 12_R_16_14_11_13 > ZINC02861755-1524 $$$$ ZINC02861756 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -9.8741 -1.3683 -1.8999 C 0 0 0 0 0 0 -8.7691 -0.6704 -2.6738 C 0 0 0 0 0 0 -8.4406 -1.1338 -3.9655 C 0 0 0 0 0 0 -7.4138 -0.5192 -4.7064 C 0 0 0 0 0 0 -6.7061 0.5670 -4.1610 C 0 0 0 0 0 0 -7.0282 1.0403 -2.8763 C 0 0 0 0 0 0 -8.0597 0.4298 -2.1257 C 0 0 0 0 0 0 -8.3450 0.9288 -0.8234 N 0 0 0 0 0 0 -9.4070 1.6809 -0.5053 C 0 0 0 0 0 0 -10.3374 1.9947 -1.2460 O 0 0 0 0 0 0 -9.3541 2.1123 0.9532 C 0 0 0 0 0 0 -8.0360 1.5065 1.4584 C 0 0 1 0 0 0 -8.2259 0.7891 2.2572 H 0 0 0 0 0 0 -7.5342 0.7606 0.2264 C 0 0 0 0 0 0 -6.5001 0.0898 0.2515 O 0 0 0 0 0 0 -6.8919 2.7986 2.0597 S 0 0 0 0 0 0 -5.4376 1.8652 2.6453 C 0 0 0 0 0 0 -4.1898 2.1134 1.7936 C 0 0 0 0 0 0 -3.3296 2.8872 2.2066 O 0 0 0 0 0 0 -4.1314 1.4453 0.6287 N 0 0 0 0 0 0 -3.1816 1.4998 -0.4261 C 0 0 0 0 0 0 -1.9821 2.2518 -0.3861 C 0 0 0 0 0 0 -1.1048 2.2468 -1.4884 C 0 0 0 0 0 0 -1.4133 1.4941 -2.6370 C 0 0 0 0 0 0 -2.6020 0.7422 -2.6825 C 0 0 0 0 0 0 -3.4794 0.7450 -1.5815 C 0 0 0 0 0 0 -10.7548 -0.7285 -1.8394 H 0 0 0 0 0 0 -10.1696 -2.2993 -2.3841 H 0 0 0 0 0 0 -9.5462 -1.6108 -0.8892 H 0 0 0 0 0 0 -8.9752 -1.9674 -4.3976 H 0 0 0 0 0 0 -7.1698 -0.8817 -5.6945 H 0 0 0 0 0 0 -5.9175 1.0396 -4.7285 H 0 0 0 0 0 0 -6.4751 1.8763 -2.4720 H 0 0 0 0 0 0 -10.2171 1.7175 1.4893 H 0 0 0 0 0 0 -9.3749 3.2006 1.0150 H 0 0 0 0 0 0 -5.6537 0.7984 2.7005 H 0 0 0 0 0 0 -5.2216 2.1852 3.6652 H 0 0 0 0 0 0 -4.9234 0.8302 0.4535 H 0 0 0 0 0 0 -1.7078 2.8408 0.4754 H 0 0 0 0 0 0 -0.1924 2.8238 -1.4492 H 0 0 0 0 0 0 -0.7381 1.4925 -3.4806 H 0 0 0 0 0 0 -2.8422 0.1612 -3.5610 H 0 0 0 0 0 0 -4.3875 0.1602 -1.6350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02861756 > 12_S_16_14_11_13 > 25.6537 > 0.000126883 > 1 > 12_S_16_14_11_13 > 12_S_16_14_11_13 > ZINC02861756-1525 $$$$ ZINC02861976 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.6839 0.5318 0.8411 C 0 0 0 0 0 0 3.6189 1.0814 -0.0851 C 0 0 0 0 0 0 3.2238 0.3503 -1.2226 C 0 0 0 0 0 0 2.2331 0.8640 -2.0791 C 0 0 0 0 0 0 1.6355 2.1082 -1.8038 C 0 0 0 0 0 0 2.0207 2.8542 -0.6639 C 0 0 0 0 0 0 3.0163 2.3248 0.1934 C 0 0 0 0 0 0 1.4213 4.1261 -0.3896 N 0 0 0 0 0 0 0.1033 4.3811 -0.4370 C 0 0 0 0 0 0 -0.7974 3.5766 -0.6718 O 0 0 0 0 0 0 -0.1928 5.8429 -0.1384 C 0 0 0 0 0 0 1.1931 6.4368 0.1350 C 0 0 1 0 0 0 1.2632 6.7614 1.1736 H 0 0 0 0 0 0 2.1077 5.2339 -0.0706 C 0 0 0 0 0 0 3.3316 5.3367 0.0423 O 0 0 0 0 0 0 1.5628 7.8461 -0.9651 S 0 0 0 0 0 0 3.1248 8.5016 -0.2887 C 0 0 0 0 0 0 4.2960 8.3904 -1.2670 C 0 0 0 0 0 0 4.6885 9.4012 -1.8450 O 0 0 0 0 0 0 4.8189 7.1616 -1.4203 N 0 0 0 0 0 0 5.8616 6.7013 -2.2679 C 0 0 0 0 0 0 6.0360 5.3029 -2.3535 C 0 0 0 0 0 0 7.0479 4.7552 -3.1651 C 0 0 0 0 0 0 7.8999 5.6031 -3.8969 C 0 0 0 0 0 0 7.7387 6.9989 -3.8133 C 0 0 0 0 0 0 6.7266 7.5489 -3.0023 C 0 0 0 0 0 0 4.2209 0.0034 1.6747 H 0 0 0 0 0 0 5.3400 -0.1628 0.3158 H 0 0 0 0 0 0 5.3003 1.3367 1.2427 H 0 0 0 0 0 0 3.6756 -0.6064 -1.4424 H 0 0 0 0 0 0 1.9287 0.3019 -2.9499 H 0 0 0 0 0 0 0.8766 2.4806 -2.4775 H 0 0 0 0 0 0 3.3276 2.8718 1.0720 H 0 0 0 0 0 0 -0.8512 5.9230 0.7266 H 0 0 0 0 0 0 -0.6884 6.2977 -0.9966 H 0 0 0 0 0 0 2.9743 9.5551 -0.0505 H 0 0 0 0 0 0 3.3789 8.0093 0.6499 H 0 0 0 0 0 0 4.3649 6.4341 -0.8719 H 0 0 0 0 0 0 5.3907 4.6356 -1.7986 H 0 0 0 0 0 0 7.1687 3.6834 -3.2254 H 0 0 0 0 0 0 8.6767 5.1843 -4.5203 H 0 0 0 0 0 0 8.3926 7.6530 -4.3714 H 0 0 0 0 0 0 6.6398 8.6237 -2.9600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02861976 > 12_S_16_14_11_13 > 27.4694 > 0.000139137 > 1 > 12_S_16_14_11_13 > 12_S_16_14_11_13 > ZINC02861976-1526 $$$$ ZINC02862154 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 10.4912 -8.6169 2.3271 C 0 0 0 0 0 0 9.5254 -7.8536 3.0095 C 0 0 0 0 0 0 8.5851 -7.0959 2.2845 C 0 0 0 0 0 0 8.5971 -7.0974 0.8714 C 0 0 0 0 0 0 9.5774 -7.8612 0.1932 C 0 0 0 0 0 0 10.5181 -8.6183 0.9196 C 0 0 0 0 0 0 7.6365 -6.3243 0.1680 N 0 0 0 0 0 0 7.2525 -6.5552 -1.0976 C 0 0 0 0 0 0 6.3193 -5.7094 -1.5259 N 0 0 0 0 0 0 6.1903 -4.9736 -0.3865 C 0 0 0 0 0 0 6.9303 -5.2830 0.6697 N 0 0 0 0 0 0 5.0502 -3.6415 -0.2993 S 0 0 0 0 0 0 4.2799 -3.5857 -1.9500 C 0 0 0 0 0 0 3.2352 -2.4863 -2.1364 C 0 0 0 0 0 0 2.7227 -2.3388 -3.2428 O 0 0 0 0 0 0 2.9504 -1.7386 -1.0554 N 0 0 0 0 0 0 2.0449 -0.6532 -0.8968 C 0 0 0 0 0 0 1.0496 -0.3077 -1.8432 C 0 0 0 0 0 0 0.1808 0.7731 -1.5990 C 0 0 0 0 0 0 0.2856 1.5178 -0.4104 C 0 0 0 0 0 0 1.2895 1.1886 0.5360 C 0 0 0 0 0 0 2.1483 0.0998 0.2928 C 0 0 0 0 0 0 1.4390 1.9080 1.7002 O 0 0 0 0 0 0 0.7862 3.1729 1.6965 C 0 0 0 0 0 0 -0.6420 3.0116 1.1530 C 0 0 0 0 0 0 -0.5891 2.5580 -0.1949 O 0 0 0 0 0 0 11.2141 -9.1967 2.8836 H 0 0 0 0 0 0 9.5052 -7.8462 4.0899 H 0 0 0 0 0 0 7.8487 -6.5116 2.8181 H 0 0 0 0 0 0 9.6346 -7.8688 -0.8844 H 0 0 0 0 0 0 11.2655 -9.1977 0.3966 H 0 0 0 0 0 0 7.6389 -7.3517 -1.7163 H 0 0 0 0 0 0 3.8099 -4.5482 -2.1529 H 0 0 0 0 0 0 5.0615 -3.4518 -2.6983 H 0 0 0 0 0 0 3.5058 -1.9812 -0.2466 H 0 0 0 0 0 0 0.9224 -0.8600 -2.7616 H 0 0 0 0 0 0 -0.5784 1.0260 -2.3240 H 0 0 0 0 0 0 2.8989 -0.1417 1.0305 H 0 0 0 0 0 0 0.7642 3.5619 2.7145 H 0 0 0 0 0 0 1.3539 3.8814 1.0914 H 0 0 0 0 0 0 -1.2107 2.3054 1.7597 H 0 0 0 0 0 0 -1.1708 3.9642 1.1843 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC02862154 > -0.00993019 > 0.000127207 > 1 > ZINC02862154-1527 $$$$ ZINC02865355 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 8.0792 6.2972 -2.0662 C 0 0 0 0 0 0 6.9951 5.2395 -2.0620 C 0 0 0 0 0 0 6.4256 4.8107 -0.8482 C 0 0 0 0 0 0 5.4196 3.8254 -0.8460 C 0 0 0 0 0 0 4.9681 3.2424 -2.0560 C 0 0 0 0 0 0 5.5456 3.6903 -3.2706 C 0 0 0 0 0 0 6.5512 4.6756 -3.2729 C 0 0 0 0 0 0 3.9315 2.2500 -2.0267 N 0 0 0 0 0 0 3.0451 2.0974 -0.8760 C 0 0 0 0 0 0 1.9392 1.1097 -1.2958 C 0 0 2 0 0 0 1.8025 0.3591 -0.5163 H 0 0 0 0 0 0 2.4794 0.4500 -2.5716 C 0 0 0 0 0 0 3.6795 1.2989 -2.9482 C 0 0 0 0 0 0 4.3213 1.0609 -3.9699 O 0 0 0 0 0 0 0.6052 1.8175 -1.5681 C 0 0 0 0 0 0 0.5720 2.7363 -2.3819 O 0 0 0 0 0 0 -0.4561 1.3718 -0.8814 N 0 0 0 0 0 0 -1.7840 1.8417 -0.9378 C 0 0 0 0 0 0 -2.6927 1.2522 -0.1626 N 0 0 0 0 0 0 -3.9762 1.8044 -0.3005 C 0 0 0 0 0 0 -3.9932 2.8339 -1.2149 C 0 0 0 0 0 0 -2.4314 3.1458 -1.9232 S 0 0 0 0 0 0 -5.0980 1.2717 0.4889 C 0 0 0 0 0 0 -6.3239 1.9729 0.5546 C 0 0 0 0 0 0 -7.4039 1.4652 1.3039 C 0 0 0 0 0 0 -7.2707 0.2473 1.9962 C 0 0 0 0 0 0 -6.0563 -0.4612 1.9383 C 0 0 0 0 0 0 -4.9776 0.0486 1.1890 C 0 0 0 0 0 0 9.0616 5.8280 -2.0106 H 0 0 0 0 0 0 8.0346 6.8952 -2.9769 H 0 0 0 0 0 0 7.9704 6.9713 -1.2162 H 0 0 0 0 0 0 6.7578 5.2354 0.0880 H 0 0 0 0 0 0 5.0111 3.5240 0.1061 H 0 0 0 0 0 0 5.2224 3.2970 -4.2231 H 0 0 0 0 0 0 6.9762 4.9966 -4.2130 H 0 0 0 0 0 0 2.6458 3.0682 -0.5746 H 0 0 0 0 0 0 3.6084 1.6932 -0.0343 H 0 0 0 0 0 0 2.8073 -0.5725 -2.3859 H 0 0 0 0 0 0 1.7645 0.4327 -3.3961 H 0 0 0 0 0 0 -0.3099 0.6082 -0.2434 H 0 0 0 0 0 0 -4.8358 3.4311 -1.5241 H 0 0 0 0 0 0 -6.4458 2.9113 0.0358 H 0 0 0 0 0 0 -8.3350 2.0116 1.3481 H 0 0 0 0 0 0 -8.0985 -0.1429 2.5709 H 0 0 0 0 0 0 -5.9505 -1.3969 2.4679 H 0 0 0 0 0 0 -4.0532 -0.5089 1.1522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02865355 > 10_S_15_9_12_11 > -4.77597 > 0.000111986 > 1 > 10_S_15_9_12_11 > 10_S_15_9_12_11 > ZINC02865355-1528 $$$$ ZINC02865835 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -0.6346 6.3136 0.0412 C 0 0 0 0 0 0 0.4819 5.4365 0.0275 O 0 0 0 0 0 0 0.2429 4.0800 0.0220 C 0 0 0 0 0 0 1.3675 3.2337 0.0085 C 0 0 0 0 0 0 1.2180 1.8334 0.0020 C 0 0 0 0 0 0 -0.0665 1.2442 0.0090 C 0 0 0 0 0 0 -1.1951 2.0938 0.0226 C 0 0 0 0 0 0 -1.0466 3.4952 0.0290 C 0 0 0 0 0 0 -0.2299 -0.2196 0.0024 C 0 0 0 0 0 0 -1.3994 -0.9474 0.0094 C 0 0 0 0 0 0 -1.1342 -2.6703 -0.0028 S 0 0 0 0 0 0 0.5940 -2.3506 -0.0174 C 0 0 0 0 0 0 0.8990 -1.0538 -0.0130 N 0 0 0 0 0 0 1.6426 -3.2883 -0.0325 N 0 0 0 0 0 0 1.5642 -4.6232 -0.0392 C 0 0 0 0 0 0 0.5202 -5.2735 -0.0329 O 0 0 0 0 0 0 2.8695 -5.3117 -0.0554 C 0 0 0 0 0 0 3.1674 -6.6551 -0.0656 C 0 0 0 0 0 0 4.5948 -6.7604 -0.0797 C 0 0 0 0 0 0 5.5557 -7.7970 -0.0945 C 0 0 0 0 0 0 6.9375 -7.5017 -0.1059 C 0 0 0 0 0 0 7.3859 -6.1634 -0.1028 C 0 0 0 0 0 0 6.4489 -5.1117 -0.0881 C 0 0 0 0 0 0 5.0819 -5.4300 -0.0770 C 0 0 0 0 0 0 4.0193 -4.5524 -0.0621 O 0 0 0 0 0 0 -1.2426 6.1710 0.9356 H 0 0 0 0 0 0 -0.2817 7.3448 0.0441 H 0 0 0 0 0 0 -1.2567 6.1808 -0.8449 H 0 0 0 0 0 0 2.3576 3.6654 0.0030 H 0 0 0 0 0 0 2.1023 1.2136 -0.0084 H 0 0 0 0 0 0 -2.1912 1.6798 0.0282 H 0 0 0 0 0 0 -1.9400 4.1000 0.0394 H 0 0 0 0 0 0 -2.4115 -0.5772 0.0211 H 0 0 0 0 0 0 2.5804 -2.9198 -0.0394 H 0 0 0 0 0 0 2.4507 -7.4625 -0.0632 H 0 0 0 0 0 0 5.2256 -8.8249 -0.0970 H 0 0 0 0 0 0 7.6588 -8.3079 -0.1172 H 0 0 0 0 0 0 8.4456 -5.9468 -0.1117 H 0 0 0 0 0 0 6.7661 -4.0805 -0.0855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 M END > ZINC02865835 > -17.5223 > 0.000169107 > 1 > ZINC02865835-1529 $$$$ ZINC02867583 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 10.6303 -1.7094 1.8662 C 0 0 0 0 0 0 9.5363 -2.5151 1.4980 C 0 0 0 0 0 0 8.3928 -1.9268 0.9128 C 0 0 0 0 0 0 8.4358 -0.5267 0.7315 C 0 0 0 0 0 0 9.4762 0.2589 1.0799 N 0 0 0 0 0 0 10.5517 -0.3276 1.6358 C 0 0 0 0 0 0 7.2151 -2.7329 0.5205 C 0 0 0 0 0 0 5.9053 -2.2250 0.5358 C 0 0 0 0 0 0 4.8250 -3.0535 0.1612 C 0 0 0 0 0 0 5.1034 -4.3917 -0.2318 C 0 0 0 0 0 0 4.0980 -5.3056 -0.6443 C 0 0 0 0 0 0 4.4312 -6.6164 -1.0290 C 0 0 0 0 0 0 5.7718 -7.0328 -1.0094 C 0 0 0 0 0 0 6.7736 -6.1314 -0.6065 C 0 0 0 0 0 0 6.4594 -4.8149 -0.2180 C 0 0 0 0 0 0 7.4679 -4.0005 0.1459 N 0 0 0 0 0 0 3.1968 -7.7101 -1.5280 Cl 0 0 0 0 0 0 3.4366 -2.4830 0.2162 C 0 0 0 0 0 0 2.5125 -3.0975 0.7426 O 0 0 0 0 0 0 3.3332 -1.2848 -0.3813 N 0 0 0 0 0 0 2.2019 -0.4360 -0.5258 C 0 0 0 0 0 0 2.2889 0.5952 -1.4854 C 0 0 0 0 0 0 1.2140 1.4828 -1.6808 C 0 0 0 0 0 0 0.0404 1.3561 -0.9163 C 0 0 0 0 0 0 -0.0454 0.3452 0.0752 C 0 0 0 0 0 0 1.0273 -0.5488 0.2584 C 0 0 0 0 0 0 -1.1650 0.2132 0.8653 O 0 0 0 0 0 0 -2.0290 1.3440 0.8582 C 0 0 0 0 0 0 -2.2431 1.8165 -0.5881 C 0 0 0 0 0 0 -0.9985 2.2296 -1.1417 O 0 0 0 0 0 0 11.5116 -2.1429 2.3153 H 0 0 0 0 0 0 9.5753 -3.5810 1.6698 H 0 0 0 0 0 0 7.6021 -0.0073 0.2826 H 0 0 0 0 0 0 11.3711 0.3226 1.9048 H 0 0 0 0 0 0 5.7174 -1.2189 0.8850 H 0 0 0 0 0 0 3.0546 -5.0307 -0.6726 H 0 0 0 0 0 0 6.0272 -8.0400 -1.3048 H 0 0 0 0 0 0 7.8057 -6.4446 -0.5927 H 0 0 0 0 0 0 4.1838 -0.9825 -0.8278 H 0 0 0 0 0 0 3.1759 0.7120 -2.0908 H 0 0 0 0 0 0 1.2831 2.2612 -2.4262 H 0 0 0 0 0 0 0.9260 -1.3050 1.0220 H 0 0 0 0 0 0 -2.9798 1.0645 1.3120 H 0 0 0 0 0 0 -1.6012 2.1412 1.4679 H 0 0 0 0 0 0 -2.6739 1.0201 -1.1966 H 0 0 0 0 0 0 -2.9378 2.6561 -0.6151 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 34 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02867583 > -35.7231 > 0.000140884 > 1 > ZINC02867583-1530 $$$$ ZINC02868399 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.5641 4.4068 -1.0516 C 0 0 0 0 0 0 3.1137 2.9920 -0.9775 C 0 0 0 0 0 0 4.4075 2.7263 -1.4759 C 0 0 0 0 0 0 4.9481 1.4285 -1.3990 C 0 0 0 0 0 0 4.2007 0.3869 -0.8187 C 0 0 0 0 0 0 2.9088 0.6435 -0.3218 C 0 0 0 0 0 0 2.3564 1.9386 -0.4053 C 0 0 0 0 0 0 1.0081 2.1569 0.1064 C 0 0 0 0 0 0 0.7430 2.2578 1.4122 N 0 0 0 0 0 0 -0.6144 2.4622 1.5073 N 0 0 0 0 0 0 -1.0620 2.4625 0.2519 C 0 0 0 0 0 0 -0.0950 2.2703 -0.6636 N 0 0 0 0 0 0 -0.2208 2.2020 -2.1099 C 0 0 0 0 0 0 -2.7489 2.6827 -0.2147 S 0 0 0 0 0 0 -3.4481 3.0989 1.4223 C 0 0 0 0 0 0 -4.9454 3.4074 1.4175 C 0 0 0 0 0 0 -5.4456 3.9462 2.4007 O 0 0 0 0 0 0 -5.6256 3.0644 0.3095 N 0 0 0 0 0 0 -7.0066 3.2150 0.0026 C 0 0 0 0 0 0 -7.3816 3.0866 -1.3527 C 0 0 0 0 0 0 -8.7313 3.2077 -1.7369 C 0 0 0 0 0 0 -9.7206 3.4511 -0.7657 C 0 0 0 0 0 0 -9.3605 3.5698 0.5889 C 0 0 0 0 0 0 -8.0113 3.4500 0.9744 C 0 0 0 0 0 0 -10.3157 3.7940 1.5214 F 0 0 0 0 0 0 2.1892 4.7246 -0.0777 H 0 0 0 0 0 0 3.3339 5.1166 -1.3558 H 0 0 0 0 0 0 1.7487 4.4648 -1.7723 H 0 0 0 0 0 0 4.9974 3.5186 -1.9143 H 0 0 0 0 0 0 5.9412 1.2340 -1.7781 H 0 0 0 0 0 0 4.6190 -0.6071 -0.7510 H 0 0 0 0 0 0 2.3364 -0.1548 0.1288 H 0 0 0 0 0 0 -0.9494 1.4368 -2.3785 H 0 0 0 0 0 0 -0.5572 3.1655 -2.4930 H 0 0 0 0 0 0 0.7345 1.9513 -2.5713 H 0 0 0 0 0 0 -3.2749 2.2718 2.1116 H 0 0 0 0 0 0 -2.9218 3.9651 1.8257 H 0 0 0 0 0 0 -5.0378 2.6948 -0.4237 H 0 0 0 0 0 0 -6.6360 2.8998 -2.1124 H 0 0 0 0 0 0 -9.0092 3.1136 -2.7766 H 0 0 0 0 0 0 -10.7577 3.5443 -1.0528 H 0 0 0 0 0 0 -7.7784 3.5359 2.0246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 M END > ZINC02868399 > 5.57394 > 8.96132e-05 > 1 > ZINC02868399-1531 $$$$ ZINC02868743 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -2.7013 1.8558 -1.0982 C 0 0 0 0 0 0 -3.9929 2.3930 -0.9374 C 0 0 0 0 0 0 -4.1796 3.5835 -0.2055 C 0 0 0 0 0 0 -3.0654 4.2357 0.3543 C 0 0 0 0 0 0 -1.7726 3.7003 0.1951 C 0 0 0 0 0 0 -1.5791 2.5060 -0.5412 C 0 0 0 0 0 0 -0.3127 1.8901 -0.7358 N 0 0 0 0 0 0 0.9220 2.4026 -0.5904 C 0 0 0 0 0 0 1.1652 3.5515 -0.2293 O 0 0 0 0 0 0 2.0680 1.4312 -0.9040 C 0 0 2 0 0 0 1.8290 0.4947 -0.3943 H 0 0 0 0 0 0 3.4889 1.8874 -0.4728 C 0 0 2 0 0 0 3.5295 2.3472 0.5161 H 0 0 0 0 0 0 3.9238 2.8005 -1.6152 C 0 0 0 0 0 0 3.6847 1.7376 -2.6782 C 0 0 2 0 0 0 3.8876 2.0365 -3.7076 H 0 0 0 0 0 0 2.2533 1.2431 -2.4339 C 0 0 1 0 0 0 1.5069 1.7535 -3.0436 H 0 0 0 0 0 0 2.3844 -0.2296 -2.7655 C 0 0 0 0 0 0 1.4398 -0.9514 -3.0710 O 0 0 0 0 0 0 3.6597 -0.5802 -2.5958 O 0 0 0 0 0 0 4.4810 0.5116 -2.1965 C 0 0 2 0 0 0 5.4884 0.4519 -2.6096 H 0 0 0 0 0 0 4.4718 0.7070 -0.6587 C 0 0 0 0 0 0 -5.4287 4.1240 -0.0415 O 0 0 0 0 0 0 -6.3729 3.3583 0.5919 C 0 0 0 0 0 0 -7.5830 3.0705 -0.0702 C 0 0 0 0 0 0 -8.5697 2.2906 0.5648 C 0 0 0 0 0 0 -8.3504 1.8004 1.8666 C 0 0 0 0 0 0 -7.1457 2.0923 2.5348 C 0 0 0 0 0 0 -6.1590 2.8724 1.9002 C 0 0 0 0 0 0 -9.5575 0.8447 2.6429 Cl 0 0 0 0 0 0 -2.5838 0.9413 -1.6611 H 0 0 0 0 0 0 -4.8432 1.8904 -1.3745 H 0 0 0 0 0 0 -3.2033 5.1499 0.9125 H 0 0 0 0 0 0 -0.9477 4.2241 0.6535 H 0 0 0 0 0 0 -0.3422 0.9467 -1.0911 H 0 0 0 0 0 0 3.2966 3.6844 -1.7419 H 0 0 0 0 0 0 4.9666 3.1153 -1.5469 H 0 0 0 0 0 0 5.4665 0.9864 -0.3084 H 0 0 0 0 0 0 4.1735 -0.1911 -0.1158 H 0 0 0 0 0 0 -7.7519 3.4493 -1.0675 H 0 0 0 0 0 0 -9.4959 2.0688 0.0555 H 0 0 0 0 0 0 -6.9804 1.7183 3.5344 H 0 0 0 0 0 0 -5.2368 3.0972 2.4160 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 44 1 0 0 0 31 45 1 0 0 0 M END > ZINC02868743 > 10_R_8_17_12_11 > 12_R_10_24_14_13 > 15_R_22_17_14_16 > 17_R_19_10_15_18 > 22_R_21_15_24_23 > 46.4036 > 9.22056e-05 > 1 > 10_R_8_17_12_11 > 12_R_10_24_14_13 > 15_R_22_17_14_16 > 17_R_19_10_15_18 > 22_R_21_15_24_23 > 10_R_8_17_12_11 > 12_R_10_24_14_13 > 15_R_22_17_14_16 > 17_R_19_10_15_18 > 22_R_21_15_24_23 > ZINC02868743-1532 $$$$ ZINC02871747 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 6.6911 1.8437 -0.8423 C 0 0 0 0 0 0 6.0272 0.8871 -0.0525 C 0 0 0 0 0 0 4.6401 0.6929 -0.1982 C 0 0 0 0 0 0 3.9014 1.4489 -1.1353 C 0 0 0 0 0 0 4.5774 2.4120 -1.9207 C 0 0 0 0 0 0 5.9648 2.6063 -1.7755 C 0 0 0 0 0 0 2.3960 1.2114 -1.2504 C 0 0 2 0 0 0 2.2190 0.2108 -0.8518 H 0 0 0 0 0 0 1.7820 1.2754 -2.6731 C 0 0 0 0 0 0 0.5884 2.2366 -2.4828 C 0 0 2 0 0 0 0.1952 2.6404 -3.4174 H 0 0 0 0 0 0 1.2046 3.2741 -1.5438 C 0 0 0 0 0 0 1.5353 2.2330 -0.4691 C 0 0 1 0 0 0 2.0107 2.6210 0.4337 H 0 0 0 0 0 0 0.1624 1.5610 -0.2023 C 0 0 2 0 0 0 0.2476 0.5677 0.2394 H 0 0 0 0 0 0 -0.4822 1.5443 -1.5972 C 0 0 1 0 0 0 -0.7325 0.5396 -1.9395 H 0 0 0 0 0 0 -1.7628 2.3521 -1.3847 C 0 0 0 0 0 0 -2.5279 2.6430 -2.3032 O 0 0 0 0 0 0 -1.9033 2.7081 -0.1038 N 0 0 0 0 0 0 -0.8241 2.3895 0.6182 C 0 0 0 0 0 0 -0.6095 2.7211 1.7832 O 0 0 0 0 0 0 -2.9984 3.5467 0.3923 C 0 0 0 0 0 0 -4.1434 2.6850 0.9327 C 0 0 0 0 0 0 -4.0338 1.4591 0.9568 O 0 0 0 0 0 0 -5.2309 3.3598 1.3413 N 0 0 0 0 0 0 -6.4416 2.8590 1.8925 C 0 0 0 0 0 0 -7.5752 3.6991 1.8374 C 0 0 0 0 0 0 -8.8043 3.2770 2.3809 C 0 0 0 0 0 0 -8.9088 2.0149 2.9926 C 0 0 0 0 0 0 -7.7827 1.1758 3.0645 C 0 0 0 0 0 0 -6.5521 1.5946 2.5219 C 0 0 0 0 0 0 -10.0900 1.6119 3.5152 F 0 0 0 0 0 0 7.7553 1.9939 -0.7308 H 0 0 0 0 0 0 6.5817 0.3025 0.6673 H 0 0 0 0 0 0 4.1456 -0.0422 0.4202 H 0 0 0 0 0 0 4.0490 3.0147 -2.6425 H 0 0 0 0 0 0 6.4725 3.3432 -2.3809 H 0 0 0 0 0 0 2.4734 1.6752 -3.4138 H 0 0 0 0 0 0 1.4733 0.2923 -3.0307 H 0 0 0 0 0 0 0.5126 4.0517 -1.2173 H 0 0 0 0 0 0 2.0819 3.7702 -1.9582 H 0 0 0 0 0 0 -2.6466 4.2081 1.1859 H 0 0 0 0 0 0 -3.3770 4.1910 -0.4030 H 0 0 0 0 0 0 -5.2005 4.3544 1.1874 H 0 0 0 0 0 0 -7.5176 4.6717 1.3713 H 0 0 0 0 0 0 -9.6714 3.9185 2.3312 H 0 0 0 0 0 0 -7.8639 0.2098 3.5401 H 0 0 0 0 0 0 -5.7048 0.9306 2.6075 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 33 50 1 0 0 0 M END > ZINC02871747 > 7_R_4_13_9_8 > 10_S_17_9_12_11 > 13_R_15_7_12_14 > 15_R_22_17_13_16 > 17_S_19_15_10_18 > 19.4875 > 0.000104569 > 1 > 7_R_4_13_9_8 > 10_S_17_9_12_11 > 13_R_15_7_12_14 > 15_R_22_17_13_16 > 17_S_19_15_10_18 > 7_R_4_13_9_8 > 10_S_17_9_12_11 > 13_R_15_7_12_14 > 15_R_22_17_13_16 > 17_S_19_15_10_18 > ZINC02871747-1533 $$$$ ZINC02872102 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -9.9308 -1.6051 -3.3581 C 0 0 0 0 0 0 -8.8793 -0.6697 -3.3237 C 0 0 0 0 0 0 -7.7662 -0.8897 -2.4893 C 0 0 0 0 0 0 -7.6969 -2.0463 -1.6828 C 0 0 0 0 0 0 -8.7547 -2.9820 -1.7234 C 0 0 0 0 0 0 -9.8678 -2.7616 -2.5578 C 0 0 0 0 0 0 -6.4870 -2.2742 -0.7867 C 0 0 1 0 0 0 -5.8516 -1.3897 -0.8664 H 0 0 0 0 0 0 -6.8812 -2.4457 0.6879 C 0 0 0 0 0 0 -5.6316 -2.4515 1.5757 C 0 0 0 0 0 0 -4.5744 -3.5146 1.1678 C 0 0 1 0 0 0 -4.7447 -4.4509 1.6997 H 0 0 0 0 0 0 -4.4321 -3.7723 -0.3519 C 0 0 1 0 0 0 -4.1608 -4.8184 -0.5005 H 0 0 0 0 0 0 -5.6707 -3.4941 -1.2357 C 0 0 0 0 0 0 -3.1708 -2.9952 -0.7117 C 0 0 0 0 0 0 -2.7833 -2.8337 -1.8683 O 0 0 0 0 0 0 -2.5390 -2.5859 0.3896 N 0 0 0 0 0 0 -3.1866 -2.9604 1.4964 C 0 0 0 0 0 0 -2.7638 -2.8644 2.6476 O 0 0 0 0 0 0 -1.2191 -1.9501 0.3830 C 0 0 0 0 0 0 -1.3548 -0.4250 0.3264 C 0 0 0 0 0 0 -2.4607 0.1004 0.4576 O 0 0 0 0 0 0 -0.2130 0.2506 0.1157 N 0 0 0 0 0 0 -0.0086 1.6539 0.0196 C 0 0 0 0 0 0 1.1604 2.0959 -0.6372 C 0 0 0 0 0 0 1.4376 3.4720 -0.7533 C 0 0 0 0 0 0 0.5528 4.4185 -0.2053 C 0 0 0 0 0 0 -0.6076 3.9883 0.4629 C 0 0 0 0 0 0 -0.8877 2.6129 0.5804 C 0 0 0 0 0 0 0.9305 6.2759 -0.3617 Br 0 0 0 0 0 0 -10.7844 -1.4358 -3.9984 H 0 0 0 0 0 0 -8.9254 0.2178 -3.9381 H 0 0 0 0 0 0 -6.9655 -0.1640 -2.4742 H 0 0 0 0 0 0 -8.7189 -3.8742 -1.1161 H 0 0 0 0 0 0 -10.6738 -3.4805 -2.5841 H 0 0 0 0 0 0 -7.5327 -1.6252 0.9931 H 0 0 0 0 0 0 -7.4511 -3.3639 0.8345 H 0 0 0 0 0 0 -5.2016 -1.4468 1.5459 H 0 0 0 0 0 0 -5.9201 -2.6093 2.6158 H 0 0 0 0 0 0 -5.3681 -3.3670 -2.2768 H 0 0 0 0 0 0 -6.3072 -4.3791 -1.2238 H 0 0 0 0 0 0 -0.6351 -2.2963 -0.4715 H 0 0 0 0 0 0 -0.6557 -2.2222 1.2771 H 0 0 0 0 0 0 0.5986 -0.3213 -0.0522 H 0 0 0 0 0 0 1.8523 1.3862 -1.0666 H 0 0 0 0 0 0 2.3292 3.8059 -1.2630 H 0 0 0 0 0 0 -1.2833 4.7151 0.8888 H 0 0 0 0 0 0 -1.7801 2.3175 1.1119 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02872102 > 7_S_4_15_9_8 > 11_S_19_13_10_12 > 13_R_16_11_15_14 > -19.1617 > 6.76923e-05 > 1 > 7_S_4_15_9_8 > 11_S_19_13_10_12 > 13_R_16_11_15_14 > 7_S_4_15_9_8 > 11_S_19_13_10_12 > 13_R_16_11_15_14 > ZINC02872102-1534 $$$$ ZINC02872246 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -6.0918 -0.6273 1.0369 C 0 0 0 0 0 0 -4.8487 -0.0208 0.7155 O 0 0 0 0 0 0 -3.7063 -0.7837 0.8213 C 0 0 0 0 0 0 -3.6868 -2.1390 1.2347 C 0 0 0 0 0 0 -2.4692 -2.8428 1.3082 C 0 0 0 0 0 0 -1.2600 -2.2050 0.9739 C 0 0 0 0 0 0 -1.2646 -0.8535 0.5687 C 0 0 0 0 0 0 -2.4892 -0.1556 0.4901 C 0 0 0 0 0 0 -0.0104 -0.1712 0.2033 C 0 0 0 0 0 0 1.0178 -0.8055 -0.4052 C 0 0 0 0 0 0 2.3433 -0.1185 -0.7307 C 0 0 2 0 0 0 3.1102 -0.6217 -0.1415 H 0 0 0 0 0 0 2.3017 1.2673 -0.2840 N 0 0 0 0 0 0 1.2968 1.8787 0.3401 C 0 0 0 0 0 0 1.5488 3.1338 0.6664 N 0 0 0 0 0 0 2.8282 3.2347 0.1851 C 0 0 0 0 0 0 3.3363 2.1349 -0.3762 N 0 0 0 0 0 0 0.1376 1.1576 0.5885 N 0 0 0 0 0 0 2.7119 -0.2170 -2.2071 C 0 0 0 0 0 0 1.7620 0.0933 -3.2056 C 0 0 0 0 0 0 2.1049 0.0027 -4.5689 C 0 0 0 0 0 0 3.4047 -0.3966 -4.9445 C 0 0 0 0 0 0 4.3543 -0.7035 -3.9516 C 0 0 0 0 0 0 4.0117 -0.6126 -2.5885 C 0 0 0 0 0 0 3.8794 -0.5263 -6.6435 S 0 0 0 0 0 0 2.5539 0.1773 -7.6620 C 0 0 0 0 0 0 -6.3029 -1.4746 0.3831 H 0 0 0 0 0 0 -6.1177 -0.9565 2.0766 H 0 0 0 0 0 0 -6.8923 0.0999 0.9019 H 0 0 0 0 0 0 -4.5925 -2.6626 1.4993 H 0 0 0 0 0 0 -2.4631 -3.8757 1.6243 H 0 0 0 0 0 0 -0.3339 -2.7563 1.0450 H 0 0 0 0 0 0 -2.5088 0.8723 0.1599 H 0 0 0 0 0 0 0.9373 -1.8437 -0.6934 H 0 0 0 0 0 0 3.4073 4.1435 0.2640 H 0 0 0 0 0 0 -0.5981 1.6280 1.0936 H 0 0 0 0 0 0 0.7656 0.4062 -2.9280 H 0 0 0 0 0 0 1.3593 0.2425 -5.3097 H 0 0 0 0 0 0 5.3513 -1.0050 -4.2376 H 0 0 0 0 0 0 4.7548 -0.8401 -1.8382 H 0 0 0 0 0 0 1.6382 -0.4048 -7.5586 H 0 0 0 0 0 0 2.3545 1.2091 -7.3720 H 0 0 0 0 0 0 2.8469 0.1671 -8.7118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02872246 > 11_S_13_19_10_12 > 6.1532 > 5.73792e-05 > 1 > 11_S_13_19_10_12 > 11_S_13_19_10_12 > ZINC02872246-1535 $$$$ ZINC02872247 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 8.4877 5.1713 -4.8056 C 0 0 0 0 0 0 7.7113 4.8191 -3.6700 O 0 0 0 0 0 0 6.8783 3.7259 -3.7655 C 0 0 0 0 0 0 6.7505 2.9181 -4.9227 C 0 0 0 0 0 0 5.8677 1.8209 -4.9304 C 0 0 0 0 0 0 5.1060 1.5154 -3.7871 C 0 0 0 0 0 0 5.2298 2.3066 -2.6255 C 0 0 0 0 0 0 6.1112 3.4095 -2.6266 C 0 0 0 0 0 0 4.4325 2.0101 -1.4220 C 0 0 0 0 0 0 3.1753 1.5142 -1.4804 C 0 0 0 0 0 0 2.3673 1.1475 -0.2362 C 0 0 1 0 0 0 2.2004 0.0709 -0.2791 H 0 0 0 0 0 0 3.1575 1.4100 0.9588 N 0 0 0 0 0 0 4.4054 1.8722 1.0090 C 0 0 0 0 0 0 4.8931 1.9754 2.2325 N 0 0 0 0 0 0 3.8126 1.5172 2.9405 C 0 0 0 0 0 0 2.7518 1.1415 2.2219 N 0 0 0 0 0 0 5.0478 2.1697 -0.1844 N 0 0 0 0 0 0 1.0155 1.8513 -0.1754 C 0 0 0 0 0 0 -0.1430 1.1285 0.1815 C 0 0 0 0 0 0 -1.3946 1.7724 0.2438 C 0 0 0 0 0 0 -1.4959 3.1488 -0.0487 C 0 0 0 0 0 0 -0.3422 3.8734 -0.4027 C 0 0 0 0 0 0 0.9091 3.2302 -0.4632 C 0 0 0 0 0 0 -3.0466 3.9970 0.0150 S 0 0 0 0 0 0 -4.2579 2.9084 0.8131 C 0 0 0 0 0 0 9.1758 4.3712 -5.0818 H 0 0 0 0 0 0 7.8557 5.4168 -5.6601 H 0 0 0 0 0 0 9.0846 6.0532 -4.5736 H 0 0 0 0 0 0 7.3172 3.1199 -5.8186 H 0 0 0 0 0 0 5.7761 1.2104 -5.8168 H 0 0 0 0 0 0 4.4408 0.6647 -3.8066 H 0 0 0 0 0 0 6.1983 4.0365 -1.7518 H 0 0 0 0 0 0 2.6833 1.3590 -2.4297 H 0 0 0 0 0 0 3.8149 1.4438 4.0185 H 0 0 0 0 0 0 6.0035 2.4874 -0.1263 H 0 0 0 0 0 0 -0.0747 0.0767 0.4184 H 0 0 0 0 0 0 -2.2634 1.1960 0.5177 H 0 0 0 0 0 0 -0.4173 4.9280 -0.6241 H 0 0 0 0 0 0 1.7872 3.8021 -0.7271 H 0 0 0 0 0 0 -4.4380 2.0212 0.2060 H 0 0 0 0 0 0 -3.9055 2.6003 1.7977 H 0 0 0 0 0 0 -5.2048 3.4338 0.9368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02872247 > 11_R_13_19_10_12 > 6.17924 > 0.000103106 > 1 > 11_R_13_19_10_12 > 11_R_13_19_10_12 > ZINC02872247-1536 $$$$ ZINC02872636 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.2493 6.9455 0.3455 C 0 0 0 0 0 0 -1.5592 5.6551 0.6305 C 0 0 0 0 0 0 -2.0953 4.3924 0.6150 C 0 0 0 0 0 0 -1.1480 3.3721 0.9287 C 0 0 0 0 0 0 0.0960 3.8843 1.2140 C 0 0 0 0 0 0 0.1303 5.6186 1.0590 S 0 0 0 0 0 0 -1.4882 1.9244 0.9852 C 0 0 0 0 0 0 -2.6112 1.5305 1.2908 O 0 0 0 0 0 0 -0.4831 1.1309 0.5804 N 0 0 0 0 0 0 -0.4281 -0.2869 0.5190 C 0 0 0 0 0 0 0.5400 -0.8642 -0.3329 C 0 0 0 0 0 0 0.6593 -2.2648 -0.4306 C 0 0 0 0 0 0 -0.1851 -3.0922 0.3320 C 0 0 0 0 0 0 -1.1418 -2.5315 1.1986 C 0 0 0 0 0 0 -1.2622 -1.1309 1.2946 C 0 0 0 0 0 0 -0.0325 -4.8707 0.1829 S 0 0 0 0 0 0 1.3949 -5.2254 0.1551 O 0 0 0 0 0 0 -0.9697 -5.5292 1.1046 O 0 0 0 0 0 0 -0.6278 -5.1915 -1.4154 N 0 0 0 0 0 0 0.2480 -5.7881 -2.4226 C 0 0 0 0 0 0 -0.5437 -5.7858 -3.7467 C 0 0 0 0 0 0 -1.8530 -5.2001 -3.3075 C 0 0 0 0 0 0 -1.8229 -4.8946 -1.9506 C 0 0 0 0 0 0 -2.9573 -4.3575 -1.3129 C 0 0 0 0 0 0 -4.1157 -4.1189 -2.0852 C 0 0 0 0 0 0 -4.1344 -4.4208 -3.4675 C 0 0 0 0 0 0 -2.9954 -4.9719 -4.0943 C 0 0 0 0 0 0 -1.7626 7.4711 -0.4762 H 0 0 0 0 0 0 -3.2919 6.7835 0.0709 H 0 0 0 0 0 0 -2.2293 7.5950 1.2208 H 0 0 0 0 0 0 -3.1263 4.1574 0.3892 H 0 0 0 0 0 0 0.9883 3.3643 1.5301 H 0 0 0 0 0 0 0.3101 1.6332 0.2178 H 0 0 0 0 0 0 1.1934 -0.2411 -0.9264 H 0 0 0 0 0 0 1.3907 -2.7157 -1.0853 H 0 0 0 0 0 0 -1.7776 -3.1776 1.7866 H 0 0 0 0 0 0 -1.9980 -0.7261 1.9744 H 0 0 0 0 0 0 1.1725 -5.2161 -2.5094 H 0 0 0 0 0 0 0.5098 -6.8015 -2.1151 H 0 0 0 0 0 0 -0.0757 -5.1565 -4.5040 H 0 0 0 0 0 0 -0.6810 -6.7915 -4.1451 H 0 0 0 0 0 0 -2.9565 -4.1425 -0.2553 H 0 0 0 0 0 0 -4.9962 -3.7078 -1.6131 H 0 0 0 0 0 0 -5.0290 -4.2359 -4.0450 H 0 0 0 0 0 0 -3.0048 -5.2144 -5.1468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02872636 > 9.77688 > 0.000106618 > 1 > ZINC02872636-1537 $$$$ ZINC02873803 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.9288 -1.4002 3.1163 C 0 0 0 0 0 0 -2.2773 -1.3640 1.6260 C 0 0 0 0 0 0 -2.5523 -2.4330 1.0784 O 0 0 0 0 0 0 -2.2469 -0.1735 0.9689 N 0 0 0 0 0 0 -2.5418 -0.0436 -0.4249 C 0 0 0 0 0 0 -3.8232 -0.4610 -0.8618 C 0 0 0 0 0 0 -4.2126 -0.3340 -2.2061 C 0 0 0 0 0 0 -3.3225 0.2198 -3.1390 C 0 0 0 0 0 0 -2.0468 0.6387 -2.7230 C 0 0 0 0 0 0 -1.6344 0.5175 -1.3768 C 0 0 0 0 0 0 -0.2035 0.9829 -1.0846 C 0 0 0 0 0 0 0.3136 0.9340 0.3601 C 0 0 0 0 0 0 -0.6218 1.6215 1.3303 C 0 0 0 0 0 0 -1.8753 1.0420 1.6049 C 0 0 0 0 0 0 -2.7646 1.6765 2.4985 C 0 0 0 0 0 0 -2.3931 2.8783 3.1452 C 0 0 0 0 0 0 -1.1400 3.4572 2.8538 C 0 0 0 0 0 0 -0.2566 2.8320 1.9529 C 0 0 0 0 0 0 -3.2436 3.5629 4.0532 N 0 0 0 0 0 0 -4.2320 3.0643 4.8170 C 0 0 0 0 0 0 -4.5036 1.8672 4.8965 O 0 0 0 0 0 0 -4.9609 4.0324 5.6666 C 0 0 0 0 0 0 -5.7579 3.8134 6.7608 C 0 0 0 0 0 0 -6.3085 5.0114 7.3068 C 0 0 0 0 0 0 -5.9322 6.1336 6.6150 C 0 0 0 0 0 0 -4.8952 5.7383 5.2699 S 0 0 0 0 0 0 -2.6956 -0.8927 3.7016 H 0 0 0 0 0 0 -1.8668 -2.4305 3.4660 H 0 0 0 0 0 0 -0.9673 -0.9227 3.3042 H 0 0 0 0 0 0 -4.5229 -0.8863 -0.1562 H 0 0 0 0 0 0 -5.1935 -0.6619 -2.5182 H 0 0 0 0 0 0 -3.6157 0.3190 -4.1740 H 0 0 0 0 0 0 -1.3719 1.0551 -3.4568 H 0 0 0 0 0 0 -0.1358 2.0159 -1.4284 H 0 0 0 0 0 0 0.4742 0.4106 -1.7190 H 0 0 0 0 0 0 0.4464 -0.1029 0.6714 H 0 0 0 0 0 0 1.3040 1.3874 0.4113 H 0 0 0 0 0 0 -3.7322 1.2294 2.6746 H 0 0 0 0 0 0 -0.8406 4.3819 3.3251 H 0 0 0 0 0 0 0.7008 3.2868 1.7439 H 0 0 0 0 0 0 -3.0616 4.5450 4.1813 H 0 0 0 0 0 0 -5.9570 2.8357 7.1763 H 0 0 0 0 0 0 -6.9552 5.0040 8.1730 H 0 0 0 0 0 0 -6.2051 7.1622 6.8058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC02873803 > 58.7549 > 0.000108454 > 1 > ZINC02873803-1538 $$$$ ZINC02874120 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -7.1773 -3.0778 0.1116 C 0 0 0 0 0 0 -5.8676 -2.4028 -0.2382 C 0 0 0 0 0 0 -5.8111 -1.4630 -1.2856 C 0 0 0 0 0 0 -4.5909 -0.8390 -1.6097 C 0 0 0 0 0 0 -3.4096 -1.1344 -0.8904 C 0 0 0 0 0 0 -3.4765 -2.0917 0.1490 C 0 0 0 0 0 0 -4.6950 -2.7180 0.4756 C 0 0 0 0 0 0 -2.0897 -0.4640 -1.2712 C 0 0 1 0 0 0 -1.6776 -0.9659 -2.1491 H 0 0 0 0 0 0 -2.2856 0.9319 -1.6575 N 0 0 0 0 0 0 -2.3655 1.8935 -0.7200 C 0 0 0 0 0 0 -3.5734 2.6027 -0.5687 C 0 0 0 0 0 0 -3.6664 3.6513 0.3646 C 0 0 0 0 0 0 -2.5478 3.9953 1.1453 C 0 0 0 0 0 0 -1.3424 3.2820 0.9985 C 0 0 0 0 0 0 -1.2361 2.2196 0.0716 C 0 0 0 0 0 0 0.0076 1.4355 -0.0503 C 0 0 0 0 0 0 -0.0048 0.0328 -0.2341 C 0 0 0 0 0 0 1.1389 -0.6763 -0.3064 N 0 0 0 0 0 0 2.2493 0.0540 -0.2178 C 0 0 0 0 0 0 2.3343 1.3857 -0.0654 N 0 0 0 0 0 0 1.1946 2.0898 0.0254 N 0 0 0 0 0 0 3.7720 -0.8669 -0.3343 S 0 0 0 0 0 0 5.0329 0.4155 -0.0836 C 0 0 0 0 0 0 6.4311 -0.1636 -0.1189 C 0 0 0 0 0 0 7.3408 0.1040 -1.0683 C 0 0 0 0 0 0 -1.1681 -0.6964 -0.2392 O 0 0 0 0 0 0 -7.2885 -4.0002 -0.4587 H 0 0 0 0 0 0 -7.2170 -3.3225 1.1734 H 0 0 0 0 0 0 -8.0232 -2.4283 -0.1152 H 0 0 0 0 0 0 -6.7011 -1.2174 -1.8467 H 0 0 0 0 0 0 -4.5655 -0.1238 -2.4184 H 0 0 0 0 0 0 -2.5920 -2.3575 0.7091 H 0 0 0 0 0 0 -4.7221 -3.4433 1.2760 H 0 0 0 0 0 0 -1.7013 1.2091 -2.4338 H 0 0 0 0 0 0 -4.4334 2.3445 -1.1699 H 0 0 0 0 0 0 -4.5951 4.1914 0.4786 H 0 0 0 0 0 0 -2.6153 4.8009 1.8626 H 0 0 0 0 0 0 -0.4935 3.5453 1.6133 H 0 0 0 0 0 0 4.9250 1.1782 -0.8560 H 0 0 0 0 0 0 4.8727 0.9021 0.8792 H 0 0 0 0 0 0 6.6854 -0.8418 0.6835 H 0 0 0 0 0 0 7.1195 0.7726 -1.8877 H 0 0 0 0 0 0 8.3227 -0.3455 -1.0394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02874120 > 8_S_27_10_5_9 > 26.3095 > 9.83834e-05 > 1 > 8_S_27_10_5_9 > 8_S_27_10_5_9 > ZINC02874120-1539 $$$$ ZINC02874121 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.5056 -0.7663 -5.5331 C 0 0 0 0 0 0 -2.5329 -0.7157 -4.3735 C 0 0 0 0 0 0 -1.1494 -0.6041 -4.6134 C 0 0 0 0 0 0 -0.2446 -0.5591 -3.5350 C 0 0 0 0 0 0 -0.7061 -0.6166 -2.1989 C 0 0 0 0 0 0 -2.0963 -0.7449 -1.9726 C 0 0 0 0 0 0 -3.0039 -0.7897 -3.0483 C 0 0 0 0 0 0 0.2661 -0.5923 -1.0195 C 0 0 2 0 0 0 0.4211 -1.6141 -0.6669 H 0 0 0 0 0 0 -0.2811 0.1489 0.1151 N 0 0 0 0 0 0 -0.1849 1.4899 0.1631 C 0 0 0 0 0 0 -1.3625 2.2621 0.1205 C 0 0 0 0 0 0 -1.2943 3.6634 0.2265 C 0 0 0 0 0 0 -0.0463 4.2942 0.3805 C 0 0 0 0 0 0 1.1312 3.5225 0.4165 C 0 0 0 0 0 0 1.0798 2.1142 0.3017 C 0 0 0 0 0 0 2.3131 1.3048 0.2872 C 0 0 0 0 0 0 2.4693 0.1909 -0.5709 C 0 0 0 0 0 0 3.6155 -0.5173 -0.6011 N 0 0 0 0 0 0 4.5497 -0.0943 0.2489 C 0 0 0 0 0 0 4.4605 0.9363 1.1055 N 0 0 0 0 0 0 3.3253 1.6534 1.1219 N 0 0 0 0 0 0 6.0627 -1.0378 0.2425 S 0 0 0 0 0 0 7.1427 -0.0607 1.3268 C 0 0 0 0 0 0 8.5287 -0.6620 1.4213 C 0 0 0 0 0 0 9.6417 -0.0849 0.9430 C 0 0 0 0 0 0 1.5158 -0.1650 -1.4925 O 0 0 0 0 0 0 -3.6560 -1.7977 -5.8525 H 0 0 0 0 0 0 -4.4721 -0.3488 -5.2495 H 0 0 0 0 0 0 -3.1288 -0.1945 -6.3817 H 0 0 0 0 0 0 -0.7735 -0.5548 -5.6251 H 0 0 0 0 0 0 0.8112 -0.4796 -3.7488 H 0 0 0 0 0 0 -2.4749 -0.8069 -0.9631 H 0 0 0 0 0 0 -4.0617 -0.8834 -2.8499 H 0 0 0 0 0 0 -0.0606 -0.2774 1.0043 H 0 0 0 0 0 0 -2.3234 1.7810 0.0071 H 0 0 0 0 0 0 -2.1996 4.2519 0.1917 H 0 0 0 0 0 0 0.0098 5.3703 0.4632 H 0 0 0 0 0 0 2.0858 4.0183 0.5210 H 0 0 0 0 0 0 7.2030 0.9587 0.9429 H 0 0 0 0 0 0 6.7082 -0.0071 2.3257 H 0 0 0 0 0 0 8.5971 -1.6260 1.9054 H 0 0 0 0 0 0 9.6102 0.8753 0.4485 H 0 0 0 0 0 0 10.6032 -0.5681 1.0382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02874121 > 8_R_27_10_5_9 > 26.3146 > 4.98904e-05 > 1 > 8_R_27_10_5_9 > 8_R_27_10_5_9 > ZINC02874121-1540 $$$$ ZINC02874553 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.0260 9.7818 -1.5920 C 0 0 0 0 0 0 -1.1241 8.2526 -1.5814 C 0 0 0 0 0 0 -0.0906 7.6080 -0.6471 C 0 0 0 0 0 0 -0.2133 6.1582 -0.6632 N 0 0 0 0 0 0 0.5562 5.3410 0.0634 C 0 0 0 0 0 0 1.4368 5.7384 0.8214 O 0 0 0 0 0 0 0.2939 3.8756 -0.1308 C 0 0 0 0 0 0 -1.0361 3.3945 -0.0800 C 0 0 0 0 0 0 -1.3061 2.0174 -0.1960 C 0 0 0 0 0 0 -0.2477 1.1049 -0.3542 C 0 0 0 0 0 0 1.0791 1.5724 -0.4039 C 0 0 0 0 0 0 1.3608 2.9523 -0.3016 C 0 0 0 0 0 0 2.7555 3.3765 -0.4102 C 0 0 0 0 0 0 3.8071 2.8871 0.2451 N 0 0 0 0 0 0 4.8079 3.6244 -0.3075 C 0 0 0 0 0 0 4.4702 4.4624 -1.2791 N 0 0 0 0 0 0 3.0807 4.2917 -1.3619 O 0 0 0 0 0 0 6.2153 3.4683 0.1317 C 0 0 0 0 0 0 6.5567 2.5756 1.1764 C 0 0 0 0 0 0 7.8924 2.4223 1.5995 C 0 0 0 0 0 0 8.9153 3.1637 0.9819 C 0 0 0 0 0 0 8.5984 4.0571 -0.0569 C 0 0 0 0 0 0 7.2607 4.2061 -0.4754 C 0 0 0 0 0 0 10.5507 2.9784 1.4960 Cl 0 0 0 0 0 0 -0.0426 10.1121 -1.9287 H 0 0 0 0 0 0 -1.7684 10.2158 -2.2624 H 0 0 0 0 0 0 -1.1952 10.1959 -0.5974 H 0 0 0 0 0 0 -0.9863 7.8807 -2.5978 H 0 0 0 0 0 0 -2.1307 7.9628 -1.2764 H 0 0 0 0 0 0 -0.2240 7.9696 0.3744 H 0 0 0 0 0 0 0.9210 7.8848 -0.9513 H 0 0 0 0 0 0 -0.8835 5.7380 -1.2869 H 0 0 0 0 0 0 -1.8576 4.0797 0.0751 H 0 0 0 0 0 0 -2.3248 1.6589 -0.1485 H 0 0 0 0 0 0 -0.4517 0.0466 -0.4345 H 0 0 0 0 0 0 1.8929 0.8714 -0.5274 H 0 0 0 0 0 0 5.7816 2.0004 1.6625 H 0 0 0 0 0 0 8.1323 1.7364 2.3988 H 0 0 0 0 0 0 9.3819 4.6289 -0.5322 H 0 0 0 0 0 0 7.0350 4.8982 -1.2742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02874553 > 1.52073 > 9.54606e-05 > 1 > ZINC02874553-1541 $$$$ ZINC02874591 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -5.1410 6.7221 0.7499 C 0 0 0 0 0 0 -3.7071 6.9198 0.6105 N 0 0 0 0 0 0 -3.0015 8.0726 0.6030 C 0 0 0 0 0 0 -1.6897 7.8712 0.4349 N 0 0 0 0 0 0 -1.5203 6.5116 0.3352 N 0 0 0 0 0 0 -2.7432 5.9924 0.4493 C 0 0 0 0 0 0 -3.0991 4.2670 0.4092 S 0 0 0 0 0 0 -1.4444 3.6442 -0.0371 C 0 0 0 0 0 0 -1.3676 2.1250 -0.2507 C 0 0 0 0 0 0 -2.4056 1.5405 -0.5671 O 0 0 0 0 0 0 -0.1656 1.4910 -0.1131 N 0 0 0 0 0 0 1.0930 2.2465 -0.2652 C 0 0 0 0 0 0 2.0028 1.5767 -1.2999 C 0 0 0 0 0 0 2.3436 0.1441 -0.8930 C 0 0 0 0 0 0 1.1598 -0.6059 -0.3082 C 0 0 0 0 0 0 -0.0411 0.0617 0.0669 C 0 0 0 0 0 0 -1.0705 -0.7117 0.6679 C 0 0 0 0 0 0 -0.9305 -2.0999 0.8496 C 0 0 0 0 0 0 0.2497 -2.7465 0.4491 C 0 0 0 0 0 0 1.2925 -1.9980 -0.1221 C 0 0 0 0 0 0 -3.5839 9.4081 0.7766 C 0 0 0 0 0 0 -4.6037 9.8535 1.5804 C 0 0 0 0 0 0 -4.7886 11.2090 1.3626 N 0 0 0 0 0 0 -5.4771 11.7685 1.8447 H 0 0 0 0 0 0 -3.9004 11.6747 0.4147 C 0 0 0 0 0 0 -3.1168 10.5476 0.0222 C 0 0 0 0 0 0 -2.1220 10.7738 -0.9613 C 0 0 0 0 0 0 -1.9177 12.0519 -1.5214 C 0 0 0 0 0 0 -2.7075 13.1421 -1.1108 C 0 0 0 0 0 0 -3.7049 12.9530 -0.1370 C 0 0 0 0 0 0 -5.3965 6.6294 1.8052 H 0 0 0 0 0 0 -5.6815 7.5632 0.3161 H 0 0 0 0 0 0 -5.4538 5.8180 0.2273 H 0 0 0 0 0 0 -0.7605 3.9353 0.7607 H 0 0 0 0 0 0 -1.1267 4.1366 -0.9565 H 0 0 0 0 0 0 0.9641 3.2800 -0.5825 H 0 0 0 0 0 0 1.5914 2.2848 0.7045 H 0 0 0 0 0 0 1.4844 1.5608 -2.2601 H 0 0 0 0 0 0 2.9162 2.1526 -1.4522 H 0 0 0 0 0 0 2.7432 -0.4026 -1.7482 H 0 0 0 0 0 0 3.1282 0.1587 -0.1355 H 0 0 0 0 0 0 -1.9895 -0.2567 1.0067 H 0 0 0 0 0 0 -1.7324 -2.6667 1.2998 H 0 0 0 0 0 0 0.3585 -3.8122 0.5884 H 0 0 0 0 0 0 2.2043 -2.4991 -0.4132 H 0 0 0 0 0 0 -5.2043 9.3076 2.2944 H 0 0 0 0 0 0 -1.5029 9.9483 -1.2817 H 0 0 0 0 0 0 -1.1480 12.1947 -2.2674 H 0 0 0 0 0 0 -2.5459 14.1203 -1.5422 H 0 0 0 0 0 0 -4.3125 13.7863 0.1807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02874591 > 35.9419 > 5.86386e-05 > 1 > ZINC02874591-1542 $$$$ ZINC02878226 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -3.8664 5.0339 3.7003 C 0 0 0 0 0 0 -2.4347 5.4322 3.6066 C 0 0 0 0 0 0 -1.5098 5.8599 4.5167 C 0 0 0 0 0 0 -0.3077 6.0772 3.7880 C 0 0 0 0 0 0 -0.5775 5.7603 2.4858 C 0 0 0 0 0 0 -1.8817 5.3747 2.3647 O 0 0 0 0 0 0 0.2501 5.7877 1.2339 C 0 0 2 0 0 0 0.2871 6.8175 0.8743 H 0 0 0 0 0 0 -0.3318 4.9869 0.1597 N 0 0 0 0 0 0 -0.1637 3.6531 0.1327 C 0 0 0 0 0 0 -1.2927 2.8207 0.2617 C 0 0 0 0 0 0 -1.1543 1.4229 0.1836 C 0 0 0 0 0 0 0.1157 0.8560 -0.0288 C 0 0 0 0 0 0 1.2451 1.6884 -0.1517 C 0 0 0 0 0 0 1.1235 3.0947 -0.0665 C 0 0 0 0 0 0 2.3095 3.9689 -0.1482 C 0 0 0 0 0 0 2.4585 5.1152 0.6683 C 0 0 0 0 0 0 3.5651 5.8820 0.6071 N 0 0 0 0 0 0 4.4667 5.4824 -0.2881 C 0 0 0 0 0 0 4.3808 4.4229 -1.1088 N 0 0 0 0 0 0 3.2865 3.6483 -1.0346 N 0 0 0 0 0 0 5.9247 6.5026 -0.4017 S 0 0 0 0 0 0 6.9837 5.5547 -1.5317 C 0 0 0 0 0 0 8.3260 6.2254 -1.7319 C 0 0 0 0 0 0 9.4973 5.7209 -1.3146 C 0 0 0 0 0 0 1.5483 5.4517 1.6387 O 0 0 0 0 0 0 -4.0042 4.0110 3.3500 H 0 0 0 0 0 0 -4.2213 5.0909 4.7292 H 0 0 0 0 0 0 -4.4885 5.6881 3.0896 H 0 0 0 0 0 0 -1.6758 5.9987 5.5751 H 0 0 0 0 0 0 0.6460 6.4171 4.1644 H 0 0 0 0 0 0 -0.2353 5.4100 -0.7518 H 0 0 0 0 0 0 -2.2691 3.2555 0.4225 H 0 0 0 0 0 0 -2.0227 0.7883 0.2848 H 0 0 0 0 0 0 0.2259 -0.2173 -0.0907 H 0 0 0 0 0 0 2.2176 1.2417 -0.3019 H 0 0 0 0 0 0 7.1241 4.5506 -1.1289 H 0 0 0 0 0 0 6.4890 5.4514 -2.4982 H 0 0 0 0 0 0 8.3104 7.1782 -2.2421 H 0 0 0 0 0 0 9.5501 4.7742 -0.7966 H 0 0 0 0 0 0 10.4229 6.2514 -1.4846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC02878226 > 7_R_26_9_5_8 > 18.9918 > 0.000169956 > 1 > 7_R_26_9_5_8 > 7_R_26_9_5_8 > ZINC02878226-1543 $$$$ ZINC02882730 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -7.2128 -3.8692 1.1492 C 0 0 0 0 0 0 -7.1100 -2.9467 0.0749 O 0 0 0 0 0 0 -5.8768 -2.3906 -0.1863 C 0 0 0 0 0 0 -5.8022 -1.4735 -1.2513 C 0 0 0 0 0 0 -4.5824 -0.8565 -1.5884 C 0 0 0 0 0 0 -3.4039 -1.1346 -0.8601 C 0 0 0 0 0 0 -3.4770 -2.0666 0.2006 C 0 0 0 0 0 0 -4.6968 -2.6851 0.5387 C 0 0 0 0 0 0 -2.0834 -0.4711 -1.2509 C 0 0 1 0 0 0 -1.6722 -0.9836 -2.1232 H 0 0 0 0 0 0 -2.2805 0.9197 -1.6536 N 0 0 0 0 0 0 -2.3595 1.8929 -0.7282 C 0 0 0 0 0 0 -3.5673 2.6041 -0.5851 C 0 0 0 0 0 0 -3.6596 3.6640 0.3354 C 0 0 0 0 0 0 -2.5406 4.0174 1.1113 C 0 0 0 0 0 0 -1.3354 3.3023 0.9726 C 0 0 0 0 0 0 -1.2296 2.2286 0.0588 C 0 0 0 0 0 0 0.0140 1.4430 -0.0541 C 0 0 0 0 0 0 0.0014 0.0382 -0.2205 C 0 0 0 0 0 0 1.1448 -0.6722 -0.2837 N 0 0 0 0 0 0 2.2555 0.0588 -0.2044 C 0 0 0 0 0 0 2.3408 1.3923 -0.0684 N 0 0 0 0 0 0 1.2012 2.0978 0.0136 N 0 0 0 0 0 0 3.7778 -0.8641 -0.3084 S 0 0 0 0 0 0 5.0397 0.4232 -0.0898 C 0 0 0 0 0 0 6.4379 -0.1560 -0.1234 C 0 0 0 0 0 0 7.3412 0.0940 -1.0836 C 0 0 0 0 0 0 -1.1620 -0.6909 -0.2164 O 0 0 0 0 0 0 -8.2440 -4.2126 1.2310 H 0 0 0 0 0 0 -6.5858 -4.7462 0.9827 H 0 0 0 0 0 0 -6.9433 -3.4062 2.0994 H 0 0 0 0 0 0 -6.6932 -1.2427 -1.8163 H 0 0 0 0 0 0 -4.5568 -0.1597 -2.4129 H 0 0 0 0 0 0 -2.5950 -2.3190 0.7707 H 0 0 0 0 0 0 -4.6979 -3.3847 1.3600 H 0 0 0 0 0 0 -1.6980 1.1884 -2.4345 H 0 0 0 0 0 0 -4.4277 2.3394 -1.1829 H 0 0 0 0 0 0 -4.5881 4.2059 0.4430 H 0 0 0 0 0 0 -2.6077 4.8319 1.8186 H 0 0 0 0 0 0 -0.4861 3.5733 1.5836 H 0 0 0 0 0 0 4.9264 1.1713 -0.8756 H 0 0 0 0 0 0 4.8855 0.9277 0.8648 H 0 0 0 0 0 0 6.6979 -0.8188 0.6900 H 0 0 0 0 0 0 7.1142 0.7470 -1.9140 H 0 0 0 0 0 0 8.3235 -0.3545 -1.0527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02882730 > 9_S_28_11_6_10 > 28.1616 > 0.000118144 > 1 > 9_S_28_11_6_10 > 9_S_28_11_6_10 > ZINC02882730-1544 $$$$ ZINC02887438 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.1529 3.2479 -0.8364 C 0 0 0 0 0 0 1.4540 1.8159 -0.4453 C 0 0 0 0 0 0 1.1995 1.3724 0.8675 C 0 0 0 0 0 0 1.4814 0.0428 1.2358 C 0 0 0 0 0 0 2.0304 -0.8595 0.2929 C 0 0 0 0 0 0 2.2757 -0.4093 -1.0220 C 0 0 0 0 0 0 1.9936 0.9204 -1.3895 C 0 0 0 0 0 0 2.3291 -2.2196 0.5779 N 0 0 0 0 0 0 2.4492 -2.8525 1.7582 C 0 0 0 0 0 0 2.3139 -2.3188 2.8561 O 0 0 0 0 0 0 2.7787 -4.3433 1.6942 C 0 0 0 0 0 0 3.5879 -4.8708 0.1430 S 0 0 0 0 0 0 3.8884 -6.5680 0.5422 C 0 0 0 0 0 0 3.2446 -7.1955 1.5353 N 0 0 0 0 0 0 3.6927 -8.5223 1.5723 N 0 0 0 0 0 0 4.5907 -8.6391 0.5910 C 0 0 0 0 0 0 4.7143 -7.4644 -0.0314 N 0 0 0 0 0 0 5.5955 -7.2706 -1.1140 C 0 0 0 0 0 0 5.8295 -6.0727 -1.8529 C 0 0 0 0 0 0 6.7341 -5.9818 -2.9251 C 0 0 0 0 0 0 7.4674 -7.1011 -3.3229 C 0 0 0 0 0 0 7.2845 -8.3039 -2.6336 C 0 0 0 0 0 0 6.3739 -8.3959 -1.5525 C 0 0 0 0 0 0 6.2268 -9.6440 -0.8782 C 0 0 0 0 0 0 5.3309 -9.7762 0.2062 C 0 0 0 0 0 0 7.0195 -10.8774 -1.2878 C 0 0 0 0 0 0 0.9118 3.3209 -1.8972 H 0 0 0 0 0 0 0.3040 3.6346 -0.2719 H 0 0 0 0 0 0 2.0168 3.8818 -0.6352 H 0 0 0 0 0 0 0.7847 2.0480 1.6015 H 0 0 0 0 0 0 1.2610 -0.2609 2.2479 H 0 0 0 0 0 0 2.6885 -1.0789 -1.7621 H 0 0 0 0 0 0 2.1938 1.2489 -2.3990 H 0 0 0 0 0 0 2.5412 -2.8050 -0.2161 H 0 0 0 0 0 0 3.4273 -4.5900 2.5360 H 0 0 0 0 0 0 1.8517 -4.9011 1.8313 H 0 0 0 0 0 0 5.3256 -5.1532 -1.6309 H 0 0 0 0 0 0 6.8637 -5.0419 -3.4426 H 0 0 0 0 0 0 8.1649 -7.0385 -4.1461 H 0 0 0 0 0 0 7.8646 -9.1538 -2.9579 H 0 0 0 0 0 0 5.1943 -10.7044 0.7413 H 0 0 0 0 0 0 8.0906 -10.6954 -1.1935 H 0 0 0 0 0 0 6.7766 -11.7361 -0.6610 H 0 0 0 0 0 0 6.7983 -11.1520 -2.3198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02887438 > 33.4086 > 0.000115011 > 1 > ZINC02887438-1545 $$$$ ZINC02889241 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.9793 3.7640 -2.8083 C 0 0 0 0 0 0 1.2422 3.3599 -1.5479 C 0 0 0 0 0 0 1.5259 4.0013 -0.3261 C 0 0 0 0 0 0 0.8423 3.6193 0.8429 C 0 0 0 0 0 0 -0.1289 2.6011 0.7966 C 0 0 0 0 0 0 -0.4288 1.9570 -0.4281 C 0 0 0 0 0 0 0.2734 2.3368 -1.5924 C 0 0 0 0 0 0 -1.3941 0.9229 -0.5654 N 0 0 0 0 0 0 -2.3732 0.5453 0.2743 C 0 0 0 0 0 0 -2.6369 1.0954 1.3411 O 0 0 0 0 0 0 -3.2428 -0.6124 -0.2060 C 0 0 0 0 0 0 -4.6918 -0.0182 -1.1189 S 0 0 0 0 0 0 -5.5974 0.5334 0.2890 C 0 0 0 0 0 0 -6.1413 -0.3041 1.1797 N 0 0 0 0 0 0 -6.7405 0.4764 2.1840 N 0 0 0 0 0 0 -6.5387 1.7324 1.8691 C 0 0 0 0 0 0 -5.8523 1.7861 0.6862 N 0 0 0 0 0 0 -5.5453 3.0018 0.1685 C 0 0 0 0 0 0 -6.0221 4.0234 1.0376 C 0 0 0 0 0 0 -6.8595 3.3689 2.4634 S 0 0 0 0 0 0 -4.8316 3.1954 -1.1015 C 0 0 0 0 0 0 -3.4974 3.6525 -1.1001 C 0 0 0 0 0 0 -2.8156 3.8840 -2.3103 C 0 0 0 0 0 0 -3.4661 3.6610 -3.5382 C 0 0 0 0 0 0 -4.8012 3.2148 -3.5515 C 0 0 0 0 0 0 -5.4813 2.9915 -2.3381 C 0 0 0 0 0 0 1.3339 3.6731 -3.6825 H 0 0 0 0 0 0 2.3185 4.7986 -2.7485 H 0 0 0 0 0 0 2.8507 3.1256 -2.9555 H 0 0 0 0 0 0 2.2699 4.7838 -0.2777 H 0 0 0 0 0 0 1.0636 4.1062 1.7815 H 0 0 0 0 0 0 -0.6248 2.3299 1.7163 H 0 0 0 0 0 0 0.0618 1.8520 -2.5345 H 0 0 0 0 0 0 -1.3887 0.4404 -1.4495 H 0 0 0 0 0 0 -2.6644 -1.2755 -0.8488 H 0 0 0 0 0 0 -3.5615 -1.2082 0.6505 H 0 0 0 0 0 0 -5.9222 5.0915 0.8921 H 0 0 0 0 0 0 -2.9878 3.8194 -0.1610 H 0 0 0 0 0 0 -1.7926 4.2321 -2.2914 H 0 0 0 0 0 0 -2.9443 3.8371 -4.4677 H 0 0 0 0 0 0 -5.3063 3.0466 -4.4916 H 0 0 0 0 0 0 -6.5075 2.6536 -2.3557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02889241 > 6.65078 > 0.000108034 > 1 > ZINC02889241-1546 $$$$ ZINC02904111 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 7.5867 5.5552 -0.7870 C 0 0 0 0 0 0 7.0126 4.8724 0.2146 C 0 0 0 0 0 0 5.5209 4.8160 0.4636 C 0 0 0 0 0 0 5.0410 3.4485 0.3458 N 0 0 0 0 0 0 3.7912 3.0730 0.6408 C 0 0 0 0 0 0 2.9245 3.8568 1.0288 O 0 0 0 0 0 0 3.4590 1.6326 0.3995 C 0 0 0 0 0 0 4.3534 0.5303 0.4102 C 0 0 0 0 0 0 3.7115 -0.6117 0.1991 N 0 0 0 0 0 0 2.3911 -0.2964 0.0837 N 0 0 0 0 0 0 2.2293 1.0838 0.1720 C 0 0 0 0 0 0 1.0712 1.7878 0.1099 N 0 0 0 0 0 0 0.0977 1.6728 -0.8035 C 0 0 0 0 0 0 0.1049 0.8638 -1.7282 O 0 0 0 0 0 0 -1.0236 2.6549 -0.6276 C 0 0 0 0 0 0 -0.7194 4.0318 -0.5025 C 0 0 0 0 0 0 -1.7463 4.9838 -0.3560 C 0 0 0 0 0 0 -3.0899 4.5684 -0.3352 C 0 0 0 0 0 0 -3.4029 3.2017 -0.4575 C 0 0 0 0 0 0 -2.3815 2.2411 -0.6026 C 0 0 0 0 0 0 -2.8458 0.5763 -0.6936 Cl 0 0 0 0 0 0 1.4416 -1.3395 -0.0575 C 0 0 0 0 0 0 0.2567 -1.3439 0.7115 C 0 0 0 0 0 0 -0.6815 -2.3843 0.5642 C 0 0 0 0 0 0 -0.4341 -3.4331 -0.3425 C 0 0 0 0 0 0 0.7537 -3.4435 -1.0991 C 0 0 0 0 0 0 1.6903 -2.4010 -0.9544 C 0 0 0 0 0 0 6.9967 6.1174 -1.4968 H 0 0 0 0 0 0 8.6600 5.5624 -0.9126 H 0 0 0 0 0 0 7.6383 4.3250 0.9062 H 0 0 0 0 0 0 4.9892 5.4526 -0.2462 H 0 0 0 0 0 0 5.3118 5.2026 1.4631 H 0 0 0 0 0 0 5.6758 2.7636 -0.0321 H 0 0 0 0 0 0 5.4222 0.5145 0.5663 H 0 0 0 0 0 0 1.0204 2.5994 0.7086 H 0 0 0 0 0 0 0.3080 4.3689 -0.5324 H 0 0 0 0 0 0 -1.5030 6.0333 -0.2655 H 0 0 0 0 0 0 -3.8810 5.2961 -0.2250 H 0 0 0 0 0 0 -4.4347 2.8825 -0.4349 H 0 0 0 0 0 0 0.0602 -0.5469 1.4122 H 0 0 0 0 0 0 -1.5932 -2.3746 1.1434 H 0 0 0 0 0 0 -1.1557 -4.2289 -0.4583 H 0 0 0 0 0 0 0.9463 -4.2475 -1.7941 H 0 0 0 0 0 0 2.6001 -2.4075 -1.5368 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02904111 > 13.9398 > 5.1389e-05 > 1 > ZINC02904111-1547 $$$$ ZINC02904376 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 7.3094 5.7365 -1.7586 C 0 0 0 0 0 0 6.8327 5.1602 -0.6451 C 0 0 0 0 0 0 5.3639 5.0750 -0.2904 C 0 0 0 0 0 0 4.9443 3.6852 -0.2091 N 0 0 0 0 0 0 3.7349 3.2989 0.2131 C 0 0 0 0 0 0 2.8571 4.0891 0.5611 O 0 0 0 0 0 0 3.4584 1.8274 0.1711 C 0 0 0 0 0 0 4.4044 0.7720 0.2493 C 0 0 0 0 0 0 3.8066 -0.4123 0.2227 N 0 0 0 0 0 0 2.4676 -0.1674 0.1656 N 0 0 0 0 0 0 2.2445 1.2055 0.1000 C 0 0 0 0 0 0 1.0523 1.8500 0.0372 N 0 0 0 0 0 0 0.0270 1.5856 -0.7838 C 0 0 0 0 0 0 0.0083 0.6674 -1.5996 O 0 0 0 0 0 0 -1.1192 2.5450 -0.6569 C 0 0 0 0 0 0 -0.8665 3.9350 -0.7435 C 0 0 0 0 0 0 -1.9209 4.8635 -0.6511 C 0 0 0 0 0 0 -3.2405 4.4104 -0.4730 C 0 0 0 0 0 0 -3.5013 3.0302 -0.3835 C 0 0 0 0 0 0 -2.4520 2.0936 -0.4727 C 0 0 0 0 0 0 -2.8908 0.2468 -0.2762 Br 0 0 0 0 0 0 1.5636 -1.2580 0.2184 C 0 0 0 0 0 0 0.4362 -1.2183 1.0683 C 0 0 0 0 0 0 -0.4564 -2.3072 1.1146 C 0 0 0 0 0 0 -0.2200 -3.4466 0.3216 C 0 0 0 0 0 0 0.9120 -3.4991 -0.5147 C 0 0 0 0 0 0 1.8030 -2.4089 -0.5634 C 0 0 0 0 0 0 6.6497 6.1824 -2.4894 H 0 0 0 0 0 0 8.3711 5.7714 -1.9568 H 0 0 0 0 0 0 7.5261 4.7283 0.0634 H 0 0 0 0 0 0 4.7587 5.5969 -1.0341 H 0 0 0 0 0 0 5.1993 5.5735 0.6670 H 0 0 0 0 0 0 5.5870 2.9850 -0.5432 H 0 0 0 0 0 0 5.4807 0.8187 0.3288 H 0 0 0 0 0 0 1.0050 2.7287 0.5326 H 0 0 0 0 0 0 0.1410 4.2981 -0.8964 H 0 0 0 0 0 0 -1.7175 5.9229 -0.7230 H 0 0 0 0 0 0 -4.0529 5.1195 -0.4035 H 0 0 0 0 0 0 -4.5135 2.6818 -0.2388 H 0 0 0 0 0 0 0.2480 -0.3511 1.6825 H 0 0 0 0 0 0 -1.3262 -2.2647 1.7538 H 0 0 0 0 0 0 -0.9077 -4.2793 0.3537 H 0 0 0 0 0 0 1.0961 -4.3725 -1.1228 H 0 0 0 0 0 0 2.6698 -2.4480 -1.2067 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02904376 > 13.6803 > 0.000112997 > 1 > ZINC02904376-1548 $$$$ ZINC02909736 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.9664 1.5706 -2.8809 C 0 0 0 0 0 0 1.7088 1.0901 -2.2047 C 0 0 0 0 0 0 0.6054 1.9411 -1.8549 C 0 0 0 0 0 0 -0.4348 1.2894 -1.2454 C 0 0 0 0 0 0 -1.6216 1.8212 -0.7925 N 0 0 0 0 0 0 -1.7260 3.1041 -0.9975 C 0 0 0 0 0 0 -0.7440 3.9140 -1.6154 N 0 0 0 0 0 0 0.4348 3.4107 -2.0663 C 0 0 0 0 0 0 1.2944 4.1095 -2.6059 O 0 0 0 0 0 0 -1.0356 5.3448 -1.7635 C 0 0 0 0 0 0 -0.1022 -0.4082 -1.0929 S 0 0 0 0 0 0 1.4694 -0.2214 -1.8456 C 0 0 0 0 0 0 2.2596 -1.4615 -2.0333 C 0 0 0 0 0 0 2.9679 -1.5928 -3.0291 O 0 0 0 0 0 0 2.1724 -2.3631 -1.0384 N 0 0 0 0 0 0 2.7854 -3.6393 -0.9123 C 0 0 0 0 0 0 2.2290 -4.5305 0.0303 C 0 0 0 0 0 0 2.7890 -5.8078 0.2250 C 0 0 0 0 0 0 3.9147 -6.2099 -0.5174 C 0 0 0 0 0 0 4.4883 -5.3174 -1.4467 C 0 0 0 0 0 0 3.9294 -4.0401 -1.6442 C 0 0 0 0 0 0 4.4465 -7.4560 -0.3048 O 0 0 0 0 0 0 4.5967 -8.2818 -1.3896 C 0 0 0 0 0 0 3.4968 -8.6204 -2.2077 C 0 0 0 0 0 0 3.6736 -9.4753 -3.3134 C 0 0 0 0 0 0 4.9488 -9.9994 -3.6019 C 0 0 0 0 0 0 6.0464 -9.6698 -2.7828 C 0 0 0 0 0 0 5.8689 -8.8143 -1.6776 C 0 0 0 0 0 0 2.7869 1.7826 -3.9349 H 0 0 0 0 0 0 3.3436 2.4838 -2.4209 H 0 0 0 0 0 0 3.7756 0.8430 -2.8282 H 0 0 0 0 0 0 -2.6196 3.6482 -0.6879 H 0 0 0 0 0 0 -1.0162 5.6242 -2.8183 H 0 0 0 0 0 0 -2.0058 5.6432 -1.3643 H 0 0 0 0 0 0 -0.2755 5.9379 -1.2521 H 0 0 0 0 0 0 1.5262 -2.1130 -0.3078 H 0 0 0 0 0 0 1.3633 -4.2467 0.6102 H 0 0 0 0 0 0 2.3548 -6.4852 0.9454 H 0 0 0 0 0 0 5.3602 -5.6123 -2.0119 H 0 0 0 0 0 0 4.4032 -3.3835 -2.3581 H 0 0 0 0 0 0 2.5179 -8.2202 -1.9881 H 0 0 0 0 0 0 2.8303 -9.7280 -3.9395 H 0 0 0 0 0 0 5.0846 -10.6549 -4.4502 H 0 0 0 0 0 0 7.0246 -10.0729 -3.0012 H 0 0 0 0 0 0 6.7095 -8.5620 -1.0482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02909736 > 25.8624 > 9.61114e-05 > 1 > ZINC02909736-1549 $$$$ ZINC02909773 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.1122 1.6510 -2.6952 C 0 0 0 0 0 0 -0.0682 2.2242 -1.2935 C 0 0 0 0 0 0 -0.3164 1.3943 -0.1823 C 0 0 0 0 0 0 -0.2802 1.9315 1.1179 C 0 0 0 0 0 0 0.0057 3.2961 1.3140 C 0 0 0 0 0 0 0.2643 4.1365 0.2045 C 0 0 0 0 0 0 0.2155 3.5913 -1.0966 C 0 0 0 0 0 0 0.5434 5.5250 0.3141 N 0 0 0 0 0 0 0.9465 6.2334 1.3816 C 0 0 0 0 0 0 1.1826 5.7765 2.4967 O 0 0 0 0 0 0 1.1713 7.7197 1.1321 C 0 0 0 0 0 0 2.5697 7.9506 0.7430 N 0 0 0 0 0 0 3.5284 8.0293 1.7823 C 0 0 0 0 0 0 4.7901 8.3083 1.6172 N 0 0 0 0 0 0 5.1395 8.5126 0.3009 C 0 0 0 0 0 0 4.3355 8.4421 -0.8098 C 0 0 0 0 0 0 2.8954 8.1225 -0.5632 C 0 0 0 0 0 0 2.0628 7.9999 -1.4651 O 0 0 0 0 0 0 5.0312 8.7015 -2.0407 C 0 0 0 0 0 0 6.3547 8.9859 -1.8169 C 0 0 0 0 0 0 6.7763 8.9181 -0.1290 S 0 0 0 0 0 0 4.3973 8.6718 -3.3575 C 0 0 0 0 0 0 3.9134 7.4605 -3.8948 C 0 0 0 0 0 0 3.3223 7.4368 -5.1732 C 0 0 0 0 0 0 3.2192 8.6243 -5.9234 C 0 0 0 0 0 0 3.7091 9.8344 -5.3948 C 0 0 0 0 0 0 4.2995 9.8566 -4.1159 C 0 0 0 0 0 0 -1.1119 1.7618 -3.1158 H 0 0 0 0 0 0 0.5949 2.1638 -3.3480 H 0 0 0 0 0 0 0.1434 0.5909 -2.6918 H 0 0 0 0 0 0 -0.5380 0.3456 -0.3206 H 0 0 0 0 0 0 -0.4744 1.2966 1.9701 H 0 0 0 0 0 0 0.0139 3.6758 2.3246 H 0 0 0 0 0 0 0.4023 4.2209 -1.9548 H 0 0 0 0 0 0 0.4960 6.0467 -0.5498 H 0 0 0 0 0 0 0.4581 8.0917 0.3941 H 0 0 0 0 0 0 0.9368 8.2662 2.0473 H 0 0 0 0 0 0 3.1181 7.8373 2.7758 H 0 0 0 0 0 0 7.1119 9.2196 -2.5505 H 0 0 0 0 0 0 3.9911 6.5484 -3.3214 H 0 0 0 0 0 0 2.9477 6.5076 -5.5769 H 0 0 0 0 0 0 2.7648 8.6070 -6.9035 H 0 0 0 0 0 0 3.6314 10.7459 -5.9693 H 0 0 0 0 0 0 4.6743 10.7861 -3.7125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02909773 > -12.3104 > 8.53317e-05 > 1 > ZINC02909773-1550 $$$$ ZINC02910840 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.5406 1.5106 -0.8020 C 0 0 0 0 0 0 0.0997 1.1982 -0.3641 C 0 0 0 0 0 0 -0.0645 -0.2132 0.0231 N 0 0 0 0 0 0 -0.4519 -1.1125 -0.9996 C 0 0 0 0 0 0 -0.6562 -2.3901 -0.8443 N 0 0 0 0 0 0 -0.4574 -2.8220 0.4476 C 0 0 0 0 0 0 -0.0742 -2.0832 1.5361 C 0 0 0 0 0 0 0.1472 -0.6232 1.3039 C 0 0 0 0 0 0 0.4938 0.1431 2.2047 O 0 0 0 0 0 0 0.0493 -2.8440 2.7489 C 0 0 0 0 0 0 -0.2577 -4.1745 2.5446 C 0 0 0 0 0 0 -0.7005 -4.4866 0.8780 S 0 0 0 0 0 0 -0.3282 -5.3310 3.4694 C 0 0 0 0 0 0 -0.6557 -5.1643 4.6424 O 0 0 0 0 0 0 0.0567 -6.5114 2.9539 N 0 0 0 0 0 0 0.1164 -7.7943 3.5698 C 0 0 0 0 0 0 -0.7192 -8.1366 4.6609 C 0 0 0 0 0 0 -0.6686 -9.4216 5.2295 C 0 0 0 0 0 0 0.2094 -10.3878 4.7100 C 0 0 0 0 0 0 1.0399 -10.0715 3.6173 C 0 0 0 0 0 0 0.9995 -8.7740 3.0386 C 0 0 0 0 0 0 1.8546 -8.4921 1.9436 C 0 0 0 0 0 0 2.7217 -9.4785 1.4354 C 0 0 0 0 0 0 2.7497 -10.7600 2.0138 C 0 0 0 0 0 0 1.9109 -11.0549 3.1038 C 0 0 0 0 0 0 0.4602 -2.2603 4.0757 C 0 0 0 0 0 0 2.2492 1.3154 0.0044 H 0 0 0 0 0 0 1.8399 0.9136 -1.6640 H 0 0 0 0 0 0 1.6420 2.5610 -1.0769 H 0 0 0 0 0 0 -0.5939 1.4658 -1.1632 H 0 0 0 0 0 0 -0.1731 1.8510 0.4679 H 0 0 0 0 0 0 -0.5701 -0.6409 -1.9766 H 0 0 0 0 0 0 0.3936 -6.4699 2.0069 H 0 0 0 0 0 0 -1.4185 -7.4248 5.0741 H 0 0 0 0 0 0 -1.3097 -9.6651 6.0640 H 0 0 0 0 0 0 0.2391 -11.3726 5.1532 H 0 0 0 0 0 0 1.8709 -7.5189 1.4789 H 0 0 0 0 0 0 3.3698 -9.2502 0.6015 H 0 0 0 0 0 0 3.4161 -11.5161 1.6245 H 0 0 0 0 0 0 1.9400 -12.0408 3.5447 H 0 0 0 0 0 0 -0.3515 -1.6814 4.5164 H 0 0 0 0 0 0 0.7469 -3.0227 4.7993 H 0 0 0 0 0 0 1.3191 -1.5975 3.9722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02910840 > 32.2963 > 0.000114667 > 1 > ZINC02910840-1551 $$$$ ZINC02910920 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.9792 14.9933 0.2837 C 0 0 0 0 0 0 -6.3466 13.6309 0.5875 C 0 0 0 0 0 0 -5.5574 13.0707 -0.6105 C 0 0 0 0 0 0 -4.9491 11.7662 -0.3024 N 0 0 0 0 0 0 -3.6309 11.7845 0.2136 C 0 0 0 0 0 0 -2.9317 10.7331 0.5359 N 0 0 0 0 0 0 -3.6041 9.5484 0.3380 C 0 0 0 0 0 0 -4.8727 9.3674 -0.1473 C 0 0 0 0 0 0 -5.6318 10.6056 -0.5010 C 0 0 0 0 0 0 -6.7838 10.5715 -0.9372 O 0 0 0 0 0 0 -5.2784 7.9916 -0.2336 C 0 0 0 0 0 0 -4.2825 7.1423 0.2058 C 0 0 0 0 0 0 -2.8624 8.0271 0.7266 S 0 0 0 0 0 0 -4.2299 5.6687 0.3592 C 0 0 0 0 0 0 -5.2503 5.0397 0.6318 O 0 0 0 0 0 0 -3.0379 5.1004 0.1071 N 0 0 0 0 0 0 -2.6592 3.7281 0.1531 C 0 0 0 0 0 0 -3.3301 2.7973 0.9833 C 0 0 0 0 0 0 -2.9151 1.4550 1.0399 C 0 0 0 0 0 0 -1.8168 1.0244 0.2767 C 0 0 0 0 0 0 -1.1280 1.9370 -0.5458 C 0 0 0 0 0 0 -1.5427 3.2948 -0.6135 C 0 0 0 0 0 0 -0.8276 4.1818 -1.4570 C 0 0 0 0 0 0 0.2745 3.7291 -2.2078 C 0 0 0 0 0 0 0.6778 2.3842 -2.1293 C 0 0 0 0 0 0 -0.0235 1.4898 -1.3005 C 0 0 0 0 0 0 -6.6230 7.5359 -0.7381 C 0 0 0 0 0 0 -7.6743 14.9270 -0.5542 H 0 0 0 0 0 0 -7.5361 15.3638 1.1449 H 0 0 0 0 0 0 -6.2220 15.7371 0.0339 H 0 0 0 0 0 0 -7.1341 12.9296 0.8695 H 0 0 0 0 0 0 -5.6943 13.7262 1.4566 H 0 0 0 0 0 0 -4.7966 13.7883 -0.9233 H 0 0 0 0 0 0 -6.2211 12.9780 -1.4730 H 0 0 0 0 0 0 -3.2198 12.7885 0.3322 H 0 0 0 0 0 0 -2.3227 5.7366 -0.2022 H 0 0 0 0 0 0 -4.1668 3.0972 1.5967 H 0 0 0 0 0 0 -3.4404 0.7570 1.6751 H 0 0 0 0 0 0 -1.5051 -0.0087 0.3290 H 0 0 0 0 0 0 -1.1115 5.2178 -1.5532 H 0 0 0 0 0 0 0.8099 4.4149 -2.8485 H 0 0 0 0 0 0 1.5226 2.0370 -2.7065 H 0 0 0 0 0 0 0.2905 0.4575 -1.2475 H 0 0 0 0 0 0 -7.4014 7.7202 0.0024 H 0 0 0 0 0 0 -6.9062 8.0596 -1.6509 H 0 0 0 0 0 0 -6.6441 6.4728 -0.9755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02910920 > 30.0311 > 6.94026e-05 > 1 > ZINC02910920-1552 $$$$ ZINC02910975 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.7663 -0.4176 1.3025 C 0 0 0 0 0 0 2.5299 0.7984 0.4449 C 0 0 0 0 0 0 3.5462 1.7579 0.1111 C 0 0 0 0 0 0 3.1079 2.7856 -0.6822 C 0 0 0 0 0 0 3.8315 3.8504 -1.1690 N 0 0 0 0 0 0 5.0878 3.8207 -0.8240 C 0 0 0 0 0 0 5.6950 2.8301 -0.0157 N 0 0 0 0 0 0 4.9896 1.7867 0.5007 C 0 0 0 0 0 0 5.4851 0.9394 1.2460 O 0 0 0 0 0 0 7.1363 2.9943 0.2433 C 0 0 0 0 0 0 8.0347 2.8893 -0.9883 C 0 0 0 0 0 0 9.0631 3.8395 -1.1737 C 0 0 0 0 0 0 9.9102 3.7650 -2.2965 C 0 0 0 0 0 0 9.7388 2.7354 -3.2410 C 0 0 0 0 0 0 8.7213 1.7797 -3.0586 C 0 0 0 0 0 0 7.8737 1.8518 -1.9373 C 0 0 0 0 0 0 6.9028 0.9222 -1.7843 F 0 0 0 0 0 0 1.4240 2.6034 -1.0646 S 0 0 0 0 0 0 1.3151 1.1306 -0.1212 C 0 0 0 0 0 0 -0.0030 0.4517 -0.1172 C 0 0 0 0 0 0 -0.0631 -0.7754 -0.0788 O 0 0 0 0 0 0 -1.0745 1.2646 -0.0797 N 0 0 0 0 0 0 -2.4598 0.9450 -0.0782 C 0 0 0 0 0 0 -2.9780 -0.3177 -0.4564 C 0 0 0 0 0 0 -4.3674 -0.5488 -0.4450 C 0 0 0 0 0 0 -5.2526 0.4767 -0.0638 C 0 0 0 0 0 0 -4.7462 1.7374 0.3031 C 0 0 0 0 0 0 -3.3572 1.9701 0.2922 C 0 0 0 0 0 0 1.8407 -0.8949 1.6219 H 0 0 0 0 0 0 3.3503 -1.1657 0.7663 H 0 0 0 0 0 0 3.3115 -0.1644 2.2115 H 0 0 0 0 0 0 5.7795 4.5981 -1.1534 H 0 0 0 0 0 0 7.2886 3.9596 0.7282 H 0 0 0 0 0 0 7.5056 2.2607 0.9619 H 0 0 0 0 0 0 9.2117 4.6320 -0.4543 H 0 0 0 0 0 0 10.6950 4.4960 -2.4321 H 0 0 0 0 0 0 10.3885 2.6749 -4.1022 H 0 0 0 0 0 0 8.5872 0.9846 -3.7773 H 0 0 0 0 0 0 -0.8512 2.2447 -0.0237 H 0 0 0 0 0 0 -2.3303 -1.1241 -0.7662 H 0 0 0 0 0 0 -4.7516 -1.5167 -0.7323 H 0 0 0 0 0 0 -6.3180 0.2964 -0.0558 H 0 0 0 0 0 0 -5.4240 2.5269 0.5935 H 0 0 0 0 0 0 -2.9886 2.9444 0.5777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 19 2 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02910975 > 23.9579 > 0.000100064 > 1 > ZINC02910975-1553 $$$$ ZINC02910978 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.9135 -8.1239 -0.2687 C 0 0 0 0 0 0 3.6083 -6.6406 -0.2455 C 0 0 0 0 0 0 2.3238 -6.1854 0.1117 C 0 0 0 0 0 0 2.0423 -4.8059 0.1306 C 0 0 0 0 0 0 3.0397 -3.8638 -0.2008 C 0 0 0 0 0 0 4.3252 -4.3275 -0.5711 C 0 0 0 0 0 0 4.6059 -5.7073 -0.5898 C 0 0 0 0 0 0 2.6703 -2.4911 -0.1739 N 0 0 0 0 0 0 3.4439 -1.3903 -0.1804 C 0 0 0 0 0 0 4.6718 -1.4052 -0.1270 O 0 0 0 0 0 0 2.7167 -0.0984 -0.1613 C 0 0 0 0 0 0 2.9971 1.1139 0.4372 C 0 0 0 0 0 0 2.0048 2.1021 0.1153 C 0 0 0 0 0 0 1.0039 1.6458 -0.7016 C 0 0 0 0 0 0 1.2526 -0.0208 -1.1210 S 0 0 0 0 0 0 -0.0814 2.3412 -1.1844 N 0 0 0 0 0 0 -0.1025 3.5889 -0.8090 C 0 0 0 0 0 0 0.8552 4.2124 0.0260 N 0 0 0 0 0 0 1.9180 3.5337 0.5386 C 0 0 0 0 0 0 2.7374 4.0419 1.3061 O 0 0 0 0 0 0 0.6343 5.6399 0.3174 C 0 0 0 0 0 0 0.7194 6.5712 -0.8910 C 0 0 0 0 0 0 -0.2674 7.5666 -1.0644 C 0 0 0 0 0 0 -0.2119 8.4428 -2.1659 C 0 0 0 0 0 0 0.8348 8.3337 -3.1006 C 0 0 0 0 0 0 1.8268 7.3495 -2.9299 C 0 0 0 0 0 0 1.7738 6.4729 -1.8299 C 0 0 0 0 0 0 2.7382 5.5349 -1.6877 F 0 0 0 0 0 0 4.1932 1.3737 1.3158 C 0 0 0 0 0 0 3.7153 -8.5331 -1.2595 H 0 0 0 0 0 0 4.9597 -8.3090 -0.0232 H 0 0 0 0 0 0 3.2991 -8.6604 0.4550 H 0 0 0 0 0 0 1.5489 -6.8916 0.3722 H 0 0 0 0 0 0 1.0510 -4.4795 0.4084 H 0 0 0 0 0 0 5.1123 -3.6445 -0.8525 H 0 0 0 0 0 0 5.5932 -6.0422 -0.8734 H 0 0 0 0 0 0 1.6823 -2.3052 -0.1242 H 0 0 0 0 0 0 -0.9013 4.2593 -1.1316 H 0 0 0 0 0 0 -0.3414 5.7444 0.7942 H 0 0 0 0 0 0 1.3456 6.0186 1.0534 H 0 0 0 0 0 0 -1.0738 7.6674 -0.3522 H 0 0 0 0 0 0 -0.9710 9.2021 -2.2925 H 0 0 0 0 0 0 0.8807 9.0058 -3.9454 H 0 0 0 0 0 0 2.6351 7.2632 -3.6411 H 0 0 0 0 0 0 4.6992 0.4586 1.6208 H 0 0 0 0 0 0 4.9266 1.9960 0.8027 H 0 0 0 0 0 0 3.9095 1.8888 2.2334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02910978 > 21.9458 > 9.82222e-05 > 1 > ZINC02910978-1554 $$$$ ZINC02910993 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.5774 0.2389 0.9387 C 0 0 0 0 0 0 0.6130 1.3629 0.6202 C 0 0 0 0 0 0 -0.7409 1.0800 0.3515 C 0 0 0 0 0 0 -1.6333 2.1289 0.0637 C 0 0 0 0 0 0 -1.1752 3.4600 0.0413 C 0 0 0 0 0 0 0.1801 3.7571 0.3003 C 0 0 0 0 0 0 1.0702 2.6969 0.5997 C 0 0 0 0 0 0 0.5579 5.1277 0.2747 N 0 0 0 0 0 0 1.7789 5.6863 0.1863 C 0 0 0 0 0 0 2.8335 5.0555 0.1663 O 0 0 0 0 0 0 1.8032 7.1688 0.1730 C 0 0 0 0 0 0 2.6956 8.0847 0.6937 C 0 0 0 0 0 0 2.3160 9.4324 0.3703 C 0 0 0 0 0 0 1.1688 9.5285 -0.3727 C 0 0 0 0 0 0 0.5159 7.9569 -0.7175 S 0 0 0 0 0 0 0.5511 10.6674 -0.8373 N 0 0 0 0 0 0 1.1859 11.7618 -0.5251 C 0 0 0 0 0 0 2.3812 11.8320 0.2297 N 0 0 0 0 0 0 2.9901 10.7194 0.7238 C 0 0 0 0 0 0 4.0038 10.7586 1.4236 O 0 0 0 0 0 0 2.9286 13.1809 0.4587 C 0 0 0 0 0 0 3.3889 13.9180 -0.7982 C 0 0 0 0 0 0 3.0278 15.2722 -0.9737 C 0 0 0 0 0 0 3.4420 15.9789 -2.1195 C 0 0 0 0 0 0 4.2257 15.3377 -3.0973 C 0 0 0 0 0 0 4.5967 13.9906 -2.9254 C 0 0 0 0 0 0 4.1843 13.2824 -1.7811 C 0 0 0 0 0 0 4.5528 11.9885 -1.6386 F 0 0 0 0 0 0 3.9165 7.7220 1.4984 C 0 0 0 0 0 0 2.5714 0.4612 0.5488 H 0 0 0 0 0 0 1.6544 0.1039 2.0177 H 0 0 0 0 0 0 1.2458 -0.7006 0.4961 H 0 0 0 0 0 0 -1.0997 0.0608 0.3677 H 0 0 0 0 0 0 -2.6715 1.9117 -0.1404 H 0 0 0 0 0 0 -1.8767 4.2501 -0.1828 H 0 0 0 0 0 0 2.1089 2.8862 0.8246 H 0 0 0 0 0 0 -0.2011 5.7886 0.2596 H 0 0 0 0 0 0 0.8131 12.7375 -0.8422 H 0 0 0 0 0 0 2.1726 13.7732 0.9762 H 0 0 0 0 0 0 3.7816 13.1624 1.1391 H 0 0 0 0 0 0 2.4320 15.7803 -0.2291 H 0 0 0 0 0 0 3.1615 17.0150 -2.2474 H 0 0 0 0 0 0 4.5463 15.8782 -3.9763 H 0 0 0 0 0 0 5.2016 13.4940 -3.6698 H 0 0 0 0 0 0 4.8268 7.8849 0.9212 H 0 0 0 0 0 0 3.9898 8.3234 2.4044 H 0 0 0 0 0 0 3.9164 6.6809 1.8190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02910993 > 23.6003 > 8.60516e-05 > 1 > ZINC02910993-1555 $$$$ ZINC02911043 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.8004 -1.2352 4.4538 C 0 0 0 0 0 0 1.3285 -1.2240 4.7748 C 0 0 0 0 0 0 0.2966 -0.9459 3.8143 C 0 0 0 0 0 0 -0.9732 -0.9910 4.3263 C 0 0 0 0 0 0 -2.1616 -0.7703 3.6684 N 0 0 0 0 0 0 -2.0087 -0.4735 2.4085 C 0 0 0 0 0 0 -0.7691 -0.4050 1.7266 N 0 0 0 0 0 0 0.4156 -0.6178 2.3612 C 0 0 0 0 0 0 1.5041 -0.5745 1.7844 O 0 0 0 0 0 0 -0.8139 0.0011 0.3114 C 0 0 0 0 0 0 -0.2977 1.4116 0.0588 C 0 0 0 0 0 0 1.0027 1.6224 -0.4479 C 0 0 0 0 0 0 1.4715 2.9315 -0.6735 C 0 0 0 0 0 0 0.6419 4.0353 -0.3955 C 0 0 0 0 0 0 -0.6563 3.8286 0.1106 C 0 0 0 0 0 0 -1.1245 2.5208 0.3377 C 0 0 0 0 0 0 -2.3729 2.3273 0.8264 F 0 0 0 0 0 0 -0.9486 -1.3646 6.0220 S 0 0 0 0 0 0 0.8003 -1.4756 6.0254 C 0 0 0 0 0 0 1.4354 -1.7587 7.3342 C 0 0 0 0 0 0 2.5376 -1.2961 7.6192 O 0 0 0 0 0 0 0.7751 -2.5806 8.1567 N 0 0 0 0 0 0 1.2521 -2.9825 9.4692 C 0 0 0 0 0 0 0.1713 -3.6969 10.2609 C 0 0 0 0 0 0 -1.1208 -3.1373 10.3689 C 0 0 0 0 0 0 -2.1228 -3.8027 11.1017 C 0 0 0 0 0 0 -1.8375 -5.0294 11.7316 C 0 0 0 0 0 0 -0.5491 -5.5888 11.6308 C 0 0 0 0 0 0 0.4536 -4.9235 10.8983 C 0 0 0 0 0 0 3.1740 -0.2231 4.2983 H 0 0 0 0 0 0 3.4001 -1.6862 5.2434 H 0 0 0 0 0 0 3.0063 -1.8049 3.5478 H 0 0 0 0 0 0 -2.8730 -0.2459 1.7826 H 0 0 0 0 0 0 -1.8160 -0.0781 -0.1135 H 0 0 0 0 0 0 -0.2132 -0.7018 -0.2688 H 0 0 0 0 0 0 1.6508 0.7811 -0.6505 H 0 0 0 0 0 0 2.4707 3.0878 -1.0549 H 0 0 0 0 0 0 1.0019 5.0395 -0.5664 H 0 0 0 0 0 0 -1.2956 4.6713 0.3280 H 0 0 0 0 0 0 -0.1101 -2.9541 7.8529 H 0 0 0 0 0 0 2.1275 -3.6230 9.3499 H 0 0 0 0 0 0 1.5753 -2.1051 10.0327 H 0 0 0 0 0 0 -1.3454 -2.1915 9.8962 H 0 0 0 0 0 0 -3.1096 -3.3704 11.1834 H 0 0 0 0 0 0 -2.6057 -5.5394 12.2948 H 0 0 0 0 0 0 -0.3293 -6.5287 12.1164 H 0 0 0 0 0 0 1.4391 -5.3611 10.8272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 19 2 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02911043 > 5.20003 > 0.000130705 > 1 > ZINC02911043-1556 $$$$ ZINC02914408 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.4954 1.5344 0.0622 C 0 0 0 0 0 0 -1.2237 2.1373 0.2500 O 0 0 0 0 0 0 -0.0899 1.3751 0.0512 C 0 0 0 0 0 0 -0.1423 -0.0115 -0.2400 C 0 0 0 0 0 0 1.0356 -0.7445 -0.4632 C 0 0 0 0 0 0 2.2819 -0.1008 -0.4131 C 0 0 0 0 0 0 2.3610 1.2804 -0.1343 C 0 0 0 0 0 0 1.1785 2.0155 0.1291 C 0 0 0 0 0 0 1.3110 3.3536 0.4303 O 0 0 0 0 0 0 0.5963 3.8297 1.5626 C 0 0 0 0 0 0 3.7305 1.9579 -0.0820 C 0 0 1 0 0 0 3.6106 3.0404 -0.1006 H 0 0 0 0 0 0 4.4789 1.6211 1.2053 C 0 0 0 0 0 0 5.7316 1.1109 1.2189 C 0 0 0 0 0 0 6.3982 0.9019 0.0157 N 0 0 0 0 0 0 5.8064 1.1540 -1.2139 C 0 0 0 0 0 0 4.5617 1.6268 -1.2340 N 0 0 0 0 0 0 4.2057 1.8289 -2.5240 N 0 0 0 0 0 0 5.2924 1.4188 -3.1817 C 0 0 0 0 0 0 6.3393 0.9844 -2.4107 N 0 0 0 0 0 0 6.4723 0.8523 2.4661 C 0 0 0 0 0 0 6.3169 1.6992 3.5859 C 0 0 0 0 0 0 7.0214 1.4337 4.7769 C 0 0 0 0 0 0 7.8780 0.3194 4.8570 C 0 0 0 0 0 0 8.0302 -0.5316 3.7459 C 0 0 0 0 0 0 7.3283 -0.2678 2.5530 C 0 0 0 0 0 0 8.7380 -0.0046 6.3160 Cl 0 0 0 0 0 0 -2.6055 1.1392 -0.9486 H 0 0 0 0 0 0 -2.6695 0.7373 0.7860 H 0 0 0 0 0 0 -3.2723 2.2849 0.2075 H 0 0 0 0 0 0 -1.0789 -0.5424 -0.3020 H 0 0 0 0 0 0 0.9821 -1.8006 -0.6839 H 0 0 0 0 0 0 3.1819 -0.6700 -0.5958 H 0 0 0 0 0 0 1.1643 4.6319 2.0331 H 0 0 0 0 0 0 -0.3683 4.2437 1.2688 H 0 0 0 0 0 0 0.4371 3.0535 2.3132 H 0 0 0 0 0 0 3.9480 1.8191 2.1252 H 0 0 0 0 0 0 7.3556 0.5856 0.0071 H 0 0 0 0 0 0 5.3367 1.4407 -4.2611 H 0 0 0 0 0 0 5.6703 2.5629 3.5371 H 0 0 0 0 0 0 6.9068 2.0850 5.6309 H 0 0 0 0 0 0 8.6831 -1.3894 3.8123 H 0 0 0 0 0 0 7.4410 -0.9377 1.7133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02914408 > 11_R_17_7_13_12 > 11.6165 > 0.000139734 > 1 > 11_R_17_7_13_12 > 11_R_17_7_13_12 > ZINC02914408-1557 $$$$ ZINC02915792 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -10.0095 1.4656 5.9258 C 0 0 0 0 0 0 -8.6745 1.9376 6.0337 O 0 0 0 0 0 0 -7.7987 1.6451 5.0116 C 0 0 0 0 0 0 -6.4759 2.1054 5.1542 C 0 0 0 0 0 0 -5.5117 1.8525 4.1603 C 0 0 0 0 0 0 -5.8528 1.1236 3.0027 C 0 0 0 0 0 0 -7.1836 0.6699 2.8470 C 0 0 0 0 0 0 -8.1460 0.9242 3.8432 C 0 0 0 0 0 0 -4.8337 0.9216 2.0337 N 0 0 0 0 0 0 -4.7478 -0.0229 1.0787 C 0 0 0 0 0 0 -5.5983 -0.8899 0.8823 O 0 0 0 0 0 0 -3.4838 0.0078 0.1948 C 0 0 1 0 0 0 -2.8857 0.8547 0.5351 H 0 0 0 0 0 0 -2.5731 -1.2476 0.3936 C 0 0 2 0 0 0 -1.5833 -0.9622 0.0359 H 0 0 0 0 0 0 -2.9794 -2.3072 -0.5189 N 0 0 0 0 0 0 -3.5256 -2.1281 -1.7182 C 0 0 0 0 0 0 -3.6561 -3.2368 -2.4252 N 0 0 0 0 0 0 -3.1122 -4.1291 -1.5406 C 0 0 0 0 0 0 -2.6392 -3.6144 -0.4042 N 0 0 0 0 0 0 -3.8343 -0.8394 -2.1295 N 0 0 0 0 0 0 -3.7939 0.2738 -1.2915 C 0 0 0 0 0 0 -3.9973 1.5125 -1.7719 C 0 0 0 0 0 0 -2.3821 -1.6738 1.8582 C 0 0 0 0 0 0 -3.2449 -2.6075 2.4801 C 0 0 0 0 0 0 -3.0627 -2.9631 3.8302 C 0 0 0 0 0 0 -2.0173 -2.3857 4.5749 C 0 0 0 0 0 0 -1.1609 -1.4476 3.9680 C 0 0 0 0 0 0 -1.3450 -1.0899 2.6189 C 0 0 0 0 0 0 -0.5330 -0.1591 2.0627 F 0 0 0 0 0 0 -10.0440 0.3769 5.8665 H 0 0 0 0 0 0 -10.5696 1.7649 6.8116 H 0 0 0 0 0 0 -10.5139 1.8917 5.0575 H 0 0 0 0 0 0 -6.2002 2.6585 6.0399 H 0 0 0 0 0 0 -4.5057 2.2180 4.3045 H 0 0 0 0 0 0 -7.4927 0.1280 1.9658 H 0 0 0 0 0 0 -9.1467 0.5549 3.6819 H 0 0 0 0 0 0 -4.0266 1.5164 2.1247 H 0 0 0 0 0 0 -3.0275 -5.1841 -1.7582 H 0 0 0 0 0 0 -4.1590 -0.7537 -3.0807 H 0 0 0 0 0 0 -3.9627 2.3785 -1.1261 H 0 0 0 0 0 0 -4.2077 1.6890 -2.8172 H 0 0 0 0 0 0 -4.0573 -3.0501 1.9203 H 0 0 0 0 0 0 -3.7285 -3.6783 4.2922 H 0 0 0 0 0 0 -1.8762 -2.6582 5.6107 H 0 0 0 0 0 0 -0.3625 -0.9949 4.5369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC02915792 > 12_S_10_22_14_13 > 14_S_16_24_12_15 > 25.6438 > 6.75773e-05 > 1 > 12_S_10_22_14_13 > 14_S_16_24_12_15 > 12_S_10_22_14_13 > 14_S_16_24_12_15 > ZINC02915792-1558 $$$$ ZINC02915795 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.5904 7.6644 -2.0295 C 0 0 0 0 0 0 2.5002 6.5779 -0.9654 C 0 0 0 0 0 0 2.3837 5.2369 -1.1967 C 0 0 0 0 0 0 2.3145 4.2484 -0.0118 C 0 0 1 0 0 0 3.2553 3.6989 -0.0195 H 0 0 0 0 0 0 2.3033 4.9586 1.2591 N 0 0 0 0 0 0 2.4353 6.2672 1.4488 C 0 0 0 0 0 0 2.4412 6.6324 2.7177 N 0 0 0 0 0 0 2.3147 5.3999 3.3032 C 0 0 0 0 0 0 2.2496 4.3578 2.4707 N 0 0 0 0 0 0 2.5564 7.0793 0.3338 N 0 0 0 0 0 0 1.1602 3.2492 -0.0947 C 0 0 0 0 0 0 -0.1768 3.7001 -0.0211 C 0 0 0 0 0 0 -1.2415 2.7821 -0.1048 C 0 0 0 0 0 0 -0.9759 1.4086 -0.2655 C 0 0 0 0 0 0 0.3549 0.9549 -0.3458 C 0 0 0 0 0 0 1.4199 1.8712 -0.2622 C 0 0 0 0 0 0 2.6949 1.4259 -0.3723 F 0 0 0 0 0 0 2.2708 4.7201 -2.5680 C 0 0 0 0 0 0 1.6006 5.2453 -3.4563 O 0 0 0 0 0 0 2.9619 3.5765 -2.7459 N 0 0 0 0 0 0 3.0857 2.7774 -3.9144 C 0 0 0 0 0 0 2.9148 3.2753 -5.2276 C 0 0 0 0 0 0 3.0741 2.4261 -6.3397 C 0 0 0 0 0 0 3.4167 1.0636 -6.1613 C 0 0 0 0 0 0 3.5995 0.5782 -4.8526 C 0 0 0 0 0 0 3.4408 1.4244 -3.7391 C 0 0 0 0 0 0 3.5914 0.1648 -7.1903 O 0 0 0 0 0 0 3.3911 0.6227 -8.5195 C 0 0 0 0 0 0 1.6524 7.7359 -2.5823 H 0 0 0 0 0 0 2.7958 8.6465 -1.6022 H 0 0 0 0 0 0 3.3865 7.4424 -2.7414 H 0 0 0 0 0 0 2.2832 5.2663 4.3750 H 0 0 0 0 0 0 2.6405 8.0707 0.5039 H 0 0 0 0 0 0 -0.3878 4.7532 0.0997 H 0 0 0 0 0 0 -2.2624 3.1326 -0.0475 H 0 0 0 0 0 0 -1.7920 0.7037 -0.3319 H 0 0 0 0 0 0 0.5626 -0.0966 -0.4776 H 0 0 0 0 0 0 3.3856 3.1865 -1.9196 H 0 0 0 0 0 0 2.6664 4.3104 -5.4083 H 0 0 0 0 0 0 2.9291 2.8495 -7.3213 H 0 0 0 0 0 0 3.8643 -0.4583 -4.7036 H 0 0 0 0 0 0 3.5871 1.0165 -2.7496 H 0 0 0 0 0 0 2.3720 0.9827 -8.6680 H 0 0 0 0 0 0 4.0960 1.4137 -8.7789 H 0 0 0 0 0 0 3.5529 -0.2028 -9.2125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02915795 > 4_R_6_12_3_5 > 28.4502 > 6.95186e-05 > 1 > 4_R_6_12_3_5 > 4_R_6_12_3_5 > ZINC02915795-1559 $$$$ ZINC02915797 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -9.8926 -3.4696 -4.5602 C 0 0 0 0 0 0 -8.6226 -3.8314 -4.0384 O 0 0 0 0 0 0 -7.7957 -2.8279 -3.5841 C 0 0 0 0 0 0 -6.5395 -3.2152 -3.0802 C 0 0 0 0 0 0 -5.6270 -2.2599 -2.5937 C 0 0 0 0 0 0 -5.9584 -0.8847 -2.6095 C 0 0 0 0 0 0 -7.2200 -0.4942 -3.1042 C 0 0 0 0 0 0 -8.1307 -1.4521 -3.5905 C 0 0 0 0 0 0 -5.1061 0.1435 -2.1230 N 0 0 0 0 0 0 -3.7896 0.1169 -1.8463 C 0 0 0 0 0 0 -3.0675 -0.8659 -1.9986 O 0 0 0 0 0 0 -3.1693 1.4241 -1.3129 C 0 0 2 0 0 0 -2.3018 1.5654 -1.9607 H 0 0 0 0 0 0 -2.6149 1.2067 0.1329 C 0 0 2 0 0 0 -2.5344 0.1386 0.3447 H 0 0 0 0 0 0 -3.5378 1.7407 1.1171 N 0 0 0 0 0 0 -4.4796 2.6583 0.9343 C 0 0 0 0 0 0 -5.1288 2.9930 2.0340 N 0 0 0 0 0 0 -4.4868 2.1768 2.9283 C 0 0 0 0 0 0 -3.5216 1.4034 2.4270 N 0 0 0 0 0 0 -4.6860 3.1665 -0.3381 N 0 0 0 0 0 0 -4.0353 2.6960 -1.4751 C 0 0 0 0 0 0 -4.1371 3.3448 -2.6475 C 0 0 0 0 0 0 -1.2159 1.7974 0.3111 C 0 0 0 0 0 0 -0.1124 0.9431 0.5285 C 0 0 0 0 0 0 1.1812 1.4785 0.6872 C 0 0 0 0 0 0 1.3812 2.8699 0.6277 C 0 0 0 0 0 0 0.2875 3.7272 0.4076 C 0 0 0 0 0 0 -1.0067 3.1942 0.2483 C 0 0 0 0 0 0 2.6241 3.3835 0.7796 F 0 0 0 0 0 0 -10.4192 -4.3687 -4.8799 H 0 0 0 0 0 0 -10.5081 -2.9781 -3.8056 H 0 0 0 0 0 0 -9.7955 -2.8180 -5.4296 H 0 0 0 0 0 0 -6.2726 -4.2616 -3.0647 H 0 0 0 0 0 0 -4.6828 -2.6127 -2.2079 H 0 0 0 0 0 0 -7.5026 0.5480 -3.1209 H 0 0 0 0 0 0 -9.0818 -1.1051 -3.9631 H 0 0 0 0 0 0 -5.5345 1.0482 -1.9980 H 0 0 0 0 0 0 -4.7380 2.1534 3.9790 H 0 0 0 0 0 0 -5.3199 3.9512 -0.3898 H 0 0 0 0 0 0 -3.6187 2.9901 -3.5286 H 0 0 0 0 0 0 -4.7279 4.2436 -2.7562 H 0 0 0 0 0 0 -0.2512 -0.1277 0.5748 H 0 0 0 0 0 0 2.0236 0.8240 0.8548 H 0 0 0 0 0 0 0.4468 4.7942 0.3616 H 0 0 0 0 0 0 -1.8366 3.8643 0.0780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02915797 > 12_R_10_22_14_13 > 14_S_16_24_12_15 > 22.4031 > 7.41498e-05 > 1 > 12_R_10_22_14_13 > 14_S_16_24_12_15 > 12_R_10_22_14_13 > 14_S_16_24_12_15 > ZINC02915797-1560 $$$$ ZINC02915800 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.4517 -7.2124 0.3854 C 0 0 0 0 0 0 0.0358 -6.3418 1.4275 O 0 0 0 0 0 0 0.0110 -4.9888 1.1711 C 0 0 0 0 0 0 -0.3937 -4.1476 2.2247 C 0 0 0 0 0 0 -0.4488 -2.7515 2.0541 C 0 0 0 0 0 0 -0.0924 -2.1661 0.8219 C 0 0 0 0 0 0 0.3051 -3.0072 -0.2443 C 0 0 0 0 0 0 0.3594 -4.4038 -0.0704 C 0 0 0 0 0 0 -0.1887 -0.7513 0.7251 N 0 0 0 0 0 0 0.3110 0.0891 -0.1993 C 0 0 0 0 0 0 0.9874 -0.2620 -1.1637 O 0 0 0 0 0 0 0.0067 1.5886 -0.0063 C 0 0 1 0 0 0 0.9930 2.0503 -0.0851 H 0 0 0 0 0 0 -0.8349 2.1272 -1.2090 C 0 0 1 0 0 0 -0.7923 1.4205 -2.0401 H 0 0 0 0 0 0 -2.2354 2.2307 -0.8441 N 0 0 0 0 0 0 -2.7535 2.3144 0.3754 C 0 0 0 0 0 0 -4.0653 2.4609 0.3961 N 0 0 0 0 0 0 -4.3111 2.4565 -0.9520 C 0 0 0 0 0 0 -3.2437 2.3204 -1.7415 N 0 0 0 0 0 0 -1.9083 2.2493 1.4713 N 0 0 0 0 0 0 -0.5434 1.9910 1.3828 C 0 0 0 0 0 0 0.2549 2.1202 2.4560 C 0 0 0 0 0 0 -0.3027 3.4599 -1.7370 C 0 0 0 0 0 0 -0.3576 4.6273 -0.9414 C 0 0 0 0 0 0 0.1412 5.8485 -1.4354 C 0 0 0 0 0 0 0.7003 5.9120 -2.7250 C 0 0 0 0 0 0 0.7620 4.7534 -3.5208 C 0 0 0 0 0 0 0.2634 3.5309 -3.0290 C 0 0 0 0 0 0 1.1800 7.0859 -3.1978 F 0 0 0 0 0 0 1.4748 -6.9995 0.0724 H 0 0 0 0 0 0 0.4246 -8.2413 0.7440 H 0 0 0 0 0 0 -0.2122 -7.1468 -0.4776 H 0 0 0 0 0 0 -0.6648 -4.5827 3.1754 H 0 0 0 0 0 0 -0.7638 -2.1373 2.8846 H 0 0 0 0 0 0 0.5684 -2.6084 -1.2119 H 0 0 0 0 0 0 0.6708 -5.0038 -0.9113 H 0 0 0 0 0 0 -0.6709 -0.2909 1.4823 H 0 0 0 0 0 0 -5.3056 2.5575 -1.3625 H 0 0 0 0 0 0 -2.3423 2.4489 2.3613 H 0 0 0 0 0 0 1.3189 1.9359 2.3860 H 0 0 0 0 0 0 -0.1271 2.4185 3.4224 H 0 0 0 0 0 0 -0.7824 4.5931 0.0512 H 0 0 0 0 0 0 0.0973 6.7405 -0.8284 H 0 0 0 0 0 0 1.1932 4.8064 -4.5094 H 0 0 0 0 0 0 0.3187 2.6485 -3.6506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02915800 > 12_S_10_22_14_13 > 14_R_16_24_12_15 > 21.9964 > 8.59937e-05 > 1 > 12_S_10_22_14_13 > 14_R_16_24_12_15 > 12_S_10_22_14_13 > 14_R_16_24_12_15 > ZINC02915800-1561 $$$$ ZINC02916081 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.0529 9.9516 2.8313 C 0 0 0 0 0 0 3.2176 9.1939 1.6424 O 0 0 0 0 0 0 4.4072 9.2927 0.9519 C 0 0 0 0 0 0 5.4457 10.1848 1.3224 C 0 0 0 0 0 0 6.6468 10.2348 0.5911 C 0 0 0 0 0 0 6.8299 9.3926 -0.5182 C 0 0 0 0 0 0 5.8072 8.5056 -0.8971 C 0 0 0 0 0 0 4.5909 8.4541 -0.1768 C 0 0 0 0 0 0 3.4953 7.4692 -0.6049 C 0 0 2 0 0 0 2.5690 7.7546 -0.1050 H 0 0 0 0 0 0 3.8591 5.9953 -0.2323 C 0 0 2 0 0 0 4.5659 6.0508 0.5981 H 0 0 0 0 0 0 4.5777 5.2166 -1.3589 C 0 0 0 0 0 0 5.4375 4.2173 -1.0988 C 0 0 0 0 0 0 4.3153 5.6147 -2.6666 N 0 0 0 0 0 0 3.5958 6.7525 -2.9949 C 0 0 0 0 0 0 3.2109 7.5747 -2.0256 N 0 0 0 0 0 0 2.5365 8.6045 -2.5872 N 0 0 0 0 0 0 2.5809 8.2967 -3.8845 C 0 0 0 0 0 0 3.2373 7.1375 -4.2057 N 0 0 0 0 0 0 2.6402 5.2851 0.3898 C 0 0 0 0 0 0 2.2620 5.6091 1.5131 O 0 0 0 0 0 0 2.0666 4.3207 -0.3530 N 0 0 0 0 0 0 0.9354 3.5087 -0.0710 C 0 0 0 0 0 0 -0.0373 3.8277 0.9081 C 0 0 0 0 0 0 -1.1419 2.9787 1.1154 C 0 0 0 0 0 0 -1.2905 1.8109 0.3453 C 0 0 0 0 0 0 -0.3347 1.4933 -0.6370 C 0 0 0 0 0 0 0.7708 2.3406 -0.8465 C 0 0 0 0 0 0 -2.6438 0.7730 0.5998 Cl 0 0 0 0 0 0 3.8165 9.7060 3.5706 H 0 0 0 0 0 0 3.0745 11.0227 2.6272 H 0 0 0 0 0 0 2.0830 9.7199 3.2713 H 0 0 0 0 0 0 5.3469 10.8457 2.1692 H 0 0 0 0 0 0 7.4291 10.9192 0.8849 H 0 0 0 0 0 0 7.7532 9.4267 -1.0784 H 0 0 0 0 0 0 5.9643 7.8609 -1.7488 H 0 0 0 0 0 0 5.6516 3.9171 -0.0816 H 0 0 0 0 0 0 5.9514 3.6829 -1.8854 H 0 0 0 0 0 0 4.7000 5.1070 -3.4504 H 0 0 0 0 0 0 2.1233 8.9320 -4.6294 H 0 0 0 0 0 0 2.5493 4.1261 -1.2173 H 0 0 0 0 0 0 0.0366 4.7219 1.5089 H 0 0 0 0 0 0 -1.8781 3.2263 1.8657 H 0 0 0 0 0 0 -0.4524 0.5982 -1.2296 H 0 0 0 0 0 0 1.4932 2.0789 -1.6056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02916081 > 9_S_17_8_11_10 > 11_R_21_13_9_12 > 22.1105 > 0.000119136 > 1 > 9_S_17_8_11_10 > 11_R_21_13_9_12 > 9_S_17_8_11_10 > 11_R_21_13_9_12 > ZINC02916081-1562 $$$$ ZINC02916084 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 6.4753 -1.7537 0.5942 C 0 0 0 0 0 0 5.1580 -1.2577 0.4117 O 0 0 0 0 0 0 4.7584 -0.8856 -0.8547 C 0 0 0 0 0 0 5.5706 -1.0575 -2.0046 C 0 0 0 0 0 0 5.1196 -0.6463 -3.2724 C 0 0 0 0 0 0 3.8531 -0.0543 -3.4100 C 0 0 0 0 0 0 3.0376 0.1197 -2.2783 C 0 0 0 0 0 0 3.4751 -0.3000 -1.0003 C 0 0 0 0 0 0 2.5698 -0.0886 0.2202 C 0 0 1 0 0 0 2.9599 -0.6927 1.0400 H 0 0 0 0 0 0 2.5180 1.4124 0.6539 C 0 0 1 0 0 0 3.4359 1.8738 0.2842 H 0 0 0 0 0 0 1.3513 2.2120 0.0284 C 0 0 0 0 0 0 1.4328 3.5342 -0.1968 C 0 0 0 0 0 0 0.2108 1.4941 -0.3202 N 0 0 0 0 0 0 0.1344 0.1108 -0.2944 C 0 0 0 0 0 0 1.2279 -0.5908 -0.0197 N 0 0 0 0 0 0 0.9082 -1.9049 -0.0579 N 0 0 0 0 0 0 -0.3900 -1.8707 -0.3632 C 0 0 0 0 0 0 -0.9371 -0.6248 -0.5259 N 0 0 0 0 0 0 2.6560 1.5311 2.1848 C 0 0 0 0 0 0 3.7374 1.2846 2.7137 O 0 0 0 0 0 0 1.5573 1.9229 2.8557 N 0 0 0 0 0 0 1.3619 2.1062 4.2510 C 0 0 0 0 0 0 2.2010 1.5424 5.2434 C 0 0 0 0 0 0 1.9291 1.7559 6.6088 C 0 0 0 0 0 0 0.8169 2.5250 6.9965 C 0 0 0 0 0 0 -0.0277 3.0786 6.0170 C 0 0 0 0 0 0 0.2418 2.8667 4.6508 C 0 0 0 0 0 0 0.4850 2.7848 8.6686 Cl 0 0 0 0 0 0 6.6263 -2.6903 0.0561 H 0 0 0 0 0 0 7.2237 -1.0263 0.2767 H 0 0 0 0 0 0 6.6389 -1.9525 1.6532 H 0 0 0 0 0 0 6.5504 -1.5045 -1.9422 H 0 0 0 0 0 0 5.7490 -0.7835 -4.1395 H 0 0 0 0 0 0 3.5070 0.2660 -4.3822 H 0 0 0 0 0 0 2.0688 0.5808 -2.3988 H 0 0 0 0 0 0 0.6233 4.0906 -0.6479 H 0 0 0 0 0 0 2.3247 4.0894 0.0619 H 0 0 0 0 0 0 -0.6108 1.9646 -0.6719 H 0 0 0 0 0 0 -0.9661 -2.7782 -0.4740 H 0 0 0 0 0 0 0.7767 2.1609 2.2624 H 0 0 0 0 0 0 3.0557 0.9359 4.9839 H 0 0 0 0 0 0 2.5747 1.3257 7.3601 H 0 0 0 0 0 0 -0.8830 3.6659 6.3167 H 0 0 0 0 0 0 -0.4189 3.3004 3.9145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02916084 > 9_R_17_8_11_10 > 11_S_21_13_9_12 > 22.1105 > 0.000134935 > 1 > 9_R_17_8_11_10 > 11_S_21_13_9_12 > 9_R_17_8_11_10 > 11_S_21_13_9_12 > ZINC02916084-1563 $$$$ ZINC02917050 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.0018 -5.0575 0.7350 C 0 0 0 0 0 0 -0.7837 -3.9416 0.2242 N 0 0 0 0 0 0 -2.0850 -3.9798 -0.2917 C 0 0 0 0 0 0 -2.4411 -2.7013 -0.6473 C 0 0 0 0 0 0 -1.3411 -1.8476 -0.3660 C 0 0 0 0 0 0 -0.3558 -2.6250 0.1615 C 0 0 0 0 0 0 0.8777 -2.1619 0.5738 N 0 0 0 0 0 0 1.0898 -0.8800 0.4405 C 0 0 0 0 0 0 2.3530 -0.2819 0.8441 C 0 0 0 0 0 0 2.5982 1.0373 0.7165 C 0 0 0 0 0 0 1.6046 1.9271 0.1665 C 0 0 0 0 0 0 0.4244 1.4173 -0.2188 C 0 0 0 0 0 0 0.1245 0.0386 -0.1029 N 0 0 0 0 0 0 -1.0948 -0.4058 -0.5164 C 0 0 0 0 0 0 -1.9737 0.3172 -0.9961 O 0 0 0 0 0 0 -2.8873 -5.2268 -0.3638 C 0 0 0 0 0 0 -2.6298 -6.2169 0.3165 O 0 0 0 0 0 0 -3.8716 -5.2033 -1.2700 N 0 0 0 0 0 0 -4.8692 -6.2464 -1.5134 C 0 0 0 0 0 0 -5.6255 -6.7837 -0.2950 C 0 0 0 0 0 0 -5.8988 -5.9383 0.8066 C 0 0 0 0 0 0 -6.6076 -6.4187 1.9242 C 0 0 0 0 0 0 -7.0643 -7.7487 1.9481 C 0 0 0 0 0 0 -6.8172 -8.5924 0.8492 C 0 0 0 0 0 0 -6.1080 -8.1166 -0.2714 C 0 0 0 0 0 0 -5.8686 -9.1890 -1.6062 Cl 0 0 0 0 0 0 -0.4398 -5.4228 1.6624 H 0 0 0 0 0 0 0.0203 -5.8655 0.0036 H 0 0 0 0 0 0 1.0289 -4.7538 0.9349 H 0 0 0 0 0 0 -3.3915 -2.3955 -1.0588 H 0 0 0 0 0 0 3.1356 -0.8968 1.2629 H 0 0 0 0 0 0 3.5526 1.4352 1.0309 H 0 0 0 0 0 0 1.8060 2.9852 0.0664 H 0 0 0 0 0 0 -0.3569 2.0384 -0.6374 H 0 0 0 0 0 0 -3.9488 -4.3566 -1.8093 H 0 0 0 0 0 0 -5.5996 -5.8736 -2.2314 H 0 0 0 0 0 0 -4.3395 -7.0618 -2.0063 H 0 0 0 0 0 0 -5.5585 -4.9135 0.8057 H 0 0 0 0 0 0 -6.7982 -5.7658 2.7641 H 0 0 0 0 0 0 -7.6067 -8.1207 2.8051 H 0 0 0 0 0 0 -7.1758 -9.6111 0.8617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC02917050 > 16.4923 > 0.000152627 > 1 > ZINC02917050-1564 $$$$ ZINC02917051 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.6941 3.1741 0.2730 C 0 0 0 0 0 0 1.3499 1.7823 0.0139 N 0 0 0 0 0 0 2.2227 0.7271 -0.2800 C 0 0 0 0 0 0 1.4724 -0.4097 -0.4603 C 0 0 0 0 0 0 0.1078 -0.0685 -0.2620 C 0 0 0 0 0 0 0.0652 1.2625 0.0207 C 0 0 0 0 0 0 -1.0885 1.9785 0.2702 N 0 0 0 0 0 0 -2.2086 1.3081 0.2229 C 0 0 0 0 0 0 -3.4855 1.9611 0.4671 C 0 0 0 0 0 0 -4.6552 1.2929 0.4258 C 0 0 0 0 0 0 -4.6934 -0.1194 0.1333 C 0 0 0 0 0 0 -3.5380 -0.7617 -0.0987 C 0 0 0 0 0 0 -2.2871 -0.0995 -0.0655 N 0 0 0 0 0 0 -1.1563 -0.8183 -0.3100 C 0 0 0 0 0 0 -1.1405 -2.0276 -0.5601 O 0 0 0 0 0 0 3.6923 0.9042 -0.3963 C 0 0 0 0 0 0 4.2194 2.0023 -0.5634 O 0 0 0 0 0 0 4.4061 -0.2149 -0.2566 N 0 0 0 0 0 0 5.8571 -0.2729 -0.3105 C 0 0 0 0 0 0 6.3837 -1.6288 0.1269 C 0 0 0 0 0 0 5.9207 -2.2235 1.3217 C 0 0 0 0 0 0 6.4121 -3.4814 1.7239 C 0 0 0 0 0 0 7.3688 -4.1493 0.9371 C 0 0 0 0 0 0 7.8363 -3.5587 -0.2517 C 0 0 0 0 0 0 7.3468 -2.3006 -0.6561 C 0 0 0 0 0 0 7.8403 -5.3572 1.3242 F 0 0 0 0 0 0 2.4538 3.2307 1.0526 H 0 0 0 0 0 0 2.0789 3.6326 -0.6381 H 0 0 0 0 0 0 0.8224 3.7377 0.6039 H 0 0 0 0 0 0 1.8503 -1.3887 -0.7155 H 0 0 0 0 0 0 -3.5214 3.0168 0.6909 H 0 0 0 0 0 0 -5.5786 1.8220 0.6140 H 0 0 0 0 0 0 -5.6347 -0.6512 0.1009 H 0 0 0 0 0 0 -3.5079 -1.8200 -0.3234 H 0 0 0 0 0 0 3.9041 -1.0751 -0.1088 H 0 0 0 0 0 0 6.1846 -0.0442 -1.3262 H 0 0 0 0 0 0 6.2843 0.4931 0.3398 H 0 0 0 0 0 0 5.1933 -1.7154 1.9386 H 0 0 0 0 0 0 6.0601 -3.9375 2.6374 H 0 0 0 0 0 0 8.5719 -4.0753 -0.8505 H 0 0 0 0 0 0 7.7140 -1.8577 -1.5708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC02917051 > 14.4038 > 8.34255e-05 > 1 > ZINC02917051-1565 $$$$ ZINC02917165 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.9794 -12.4117 0.4310 C 0 0 0 0 0 0 -1.8291 -10.9021 0.4630 C 0 0 0 0 0 0 -2.9695 -10.0804 0.3524 C 0 0 0 0 0 0 -2.8444 -8.6783 0.3821 C 0 0 0 0 0 0 -1.5718 -8.0766 0.5310 C 0 0 0 0 0 0 -0.4332 -8.9042 0.6313 C 0 0 0 0 0 0 -0.5558 -10.3070 0.6013 C 0 0 0 0 0 0 0.8683 -11.2766 0.7317 Cl 0 0 0 0 0 0 -1.3635 -6.6697 0.5500 N 0 0 0 0 0 0 -2.2453 -5.6744 0.7373 C 0 0 0 0 0 0 -3.4102 -5.8349 1.0923 O 0 0 0 0 0 0 -1.6834 -4.3077 0.6359 C 0 0 0 0 0 0 -1.9394 -3.2250 1.4375 C 0 0 0 0 0 0 -1.1567 -2.1373 0.9645 C 0 0 0 0 0 0 -0.4740 -2.5829 -0.1263 C 0 0 0 0 0 0 -0.7933 -3.9085 -0.3711 N 0 0 0 0 0 0 -0.2927 -4.6871 -1.4971 C 0 0 0 0 0 0 0.3927 -1.8191 -0.8814 N 0 0 0 0 0 0 0.5494 -0.5782 -0.5034 C 0 0 0 0 0 0 1.4358 0.3201 -1.2274 C 0 0 0 0 0 0 1.6181 1.6035 -0.8586 C 0 0 0 0 0 0 0.9322 2.1511 0.2864 C 0 0 0 0 0 0 0.1043 1.3572 0.9831 C 0 0 0 0 0 0 -0.1169 0.0037 0.6316 N 0 0 0 0 0 0 -0.9708 -0.7408 1.3885 C 0 0 0 0 0 0 -1.5718 -0.3138 2.3787 O 0 0 0 0 0 0 -1.5966 -12.8498 1.3533 H 0 0 0 0 0 0 -3.0228 -12.7088 0.3238 H 0 0 0 0 0 0 -1.4203 -12.8308 -0.4061 H 0 0 0 0 0 0 -3.9508 -10.5190 0.2430 H 0 0 0 0 0 0 -3.7421 -8.0851 0.2844 H 0 0 0 0 0 0 0.5509 -8.4734 0.7399 H 0 0 0 0 0 0 -0.4152 -6.3517 0.4402 H 0 0 0 0 0 0 -2.6101 -3.2211 2.2851 H 0 0 0 0 0 0 0.5652 -5.2820 -1.1852 H 0 0 0 0 0 0 -1.0737 -5.3406 -1.8866 H 0 0 0 0 0 0 0.0184 -4.0262 -2.3065 H 0 0 0 0 0 0 1.9767 -0.0312 -2.0933 H 0 0 0 0 0 0 2.2869 2.2328 -1.4284 H 0 0 0 0 0 0 1.0810 3.1819 0.5785 H 0 0 0 0 0 0 -0.4361 1.7160 1.8496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 25 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC02917165 > 37.2803 > 9.08694e-05 > 1 > ZINC02917165-1566 $$$$ ZINC02917320 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.1854 -4.1849 0.2620 C 0 0 0 0 0 0 1.6868 -3.9996 0.0689 C 0 0 0 0 0 0 0.8534 -5.0582 -0.0071 C 0 0 0 0 0 0 -0.5658 -4.8882 -0.1898 C 0 0 0 0 0 0 -1.0588 -3.6456 -0.2853 C 0 0 0 0 0 0 -0.2328 -2.4991 -0.2127 N 0 0 0 0 0 0 1.1912 -2.6235 -0.0305 C 0 0 0 0 0 0 1.9961 -1.5940 0.0433 N 0 0 0 0 0 0 1.4201 -0.3454 -0.0645 C 0 0 0 0 0 0 0.0906 -0.1175 -0.2376 C 0 0 0 0 0 0 -0.8145 -1.2718 -0.3182 C 0 0 0 0 0 0 -2.0256 -1.0857 -0.4725 O 0 0 0 0 0 0 -0.0860 1.2903 -0.3077 C 0 0 0 0 0 0 1.1476 1.8782 -0.1644 C 0 0 0 0 0 0 2.0995 0.8614 -0.0192 N 0 0 0 0 0 0 3.5388 1.0090 0.1526 C 0 0 0 0 0 0 1.5034 3.3193 -0.1894 C 0 0 0 0 0 0 2.6448 3.7195 -0.4101 O 0 0 0 0 0 0 0.4988 4.1511 0.0936 N 0 0 0 0 0 0 0.6228 5.5979 0.1451 C 0 0 0 0 0 0 -0.7334 6.2770 0.2271 C 0 0 0 0 0 0 -1.7703 5.9113 -0.6600 C 0 0 0 0 0 0 -3.0270 6.5435 -0.5803 C 0 0 0 0 0 0 -3.2530 7.5446 0.3826 C 0 0 0 0 0 0 -2.2216 7.9155 1.2654 C 0 0 0 0 0 0 -0.9638 7.2850 1.1878 C 0 0 0 0 0 0 -4.4603 8.1513 0.4586 F 0 0 0 0 0 0 3.5152 -3.7003 1.1819 H 0 0 0 0 0 0 3.4542 -5.2395 0.3234 H 0 0 0 0 0 0 3.7354 -3.7464 -0.5717 H 0 0 0 0 0 0 1.2513 -6.0599 0.0699 H 0 0 0 0 0 0 -1.2211 -5.7466 -0.2491 H 0 0 0 0 0 0 -2.1166 -3.4622 -0.4234 H 0 0 0 0 0 0 -1.0237 1.8051 -0.4558 H 0 0 0 0 0 0 3.9787 1.4060 -0.7625 H 0 0 0 0 0 0 3.7471 1.6910 0.9770 H 0 0 0 0 0 0 4.0064 0.0505 0.3755 H 0 0 0 0 0 0 -0.3980 3.7460 0.3075 H 0 0 0 0 0 0 1.2409 5.8716 1.0019 H 0 0 0 0 0 0 1.1399 5.9588 -0.7464 H 0 0 0 0 0 0 -1.6048 5.1508 -1.4099 H 0 0 0 0 0 0 -3.8207 6.2660 -1.2581 H 0 0 0 0 0 0 -2.4006 8.6858 2.0010 H 0 0 0 0 0 0 -0.1800 7.5792 1.8709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02917320 > 15.9572 > 0.000138089 > 1 > ZINC02917320-1567 $$$$ ZINC02917336 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -2.4065 1.2684 -0.1305 C 0 0 0 0 0 0 -1.0946 2.0281 0.0085 C 0 0 0 0 0 0 -1.0690 3.3753 0.0830 C 0 0 0 0 0 0 0.1700 4.0991 0.2145 C 0 0 0 0 0 0 1.3176 3.4084 0.2631 C 0 0 0 0 0 0 1.3511 1.9958 0.1895 N 0 0 0 0 0 0 0.1359 1.2328 0.0576 C 0 0 0 0 0 0 0.1153 -0.0739 -0.0149 N 0 0 0 0 0 0 1.3330 -0.7190 0.0428 C 0 0 0 0 0 0 2.5355 -0.0956 0.1663 C 0 0 0 0 0 0 2.5604 1.3710 0.2456 C 0 0 0 0 0 0 3.6424 1.9565 0.3556 O 0 0 0 0 0 0 3.5302 -1.1094 0.1953 C 0 0 0 0 0 0 2.8986 -2.3241 0.0783 C 0 0 0 0 0 0 1.5207 -2.0909 -0.0102 N 0 0 0 0 0 0 0.4586 -3.0799 -0.1386 C 0 0 0 0 0 0 3.4881 -3.6869 0.0794 C 0 0 0 0 0 0 2.8313 -4.6946 0.3344 O 0 0 0 0 0 0 4.7767 -3.7409 -0.2649 N 0 0 0 0 0 0 5.5543 -4.9650 -0.3567 C 0 0 0 0 0 0 7.0156 -4.6727 -0.4636 C 0 0 0 0 0 0 7.7598 -3.8082 0.3001 C 0 0 0 0 0 0 9.1339 -3.7662 -0.0777 C 0 0 0 0 0 0 9.4201 -4.6008 -1.1258 C 0 0 0 0 0 0 8.0043 -5.4581 -1.6685 S 0 0 0 0 0 0 -2.5443 0.5867 0.7099 H 0 0 0 0 0 0 -3.2607 1.9450 -0.1571 H 0 0 0 0 0 0 -2.4134 0.6826 -1.0506 H 0 0 0 0 0 0 -1.9945 3.9316 0.0439 H 0 0 0 0 0 0 0.1744 5.1790 0.2733 H 0 0 0 0 0 0 2.2754 3.9028 0.3616 H 0 0 0 0 0 0 4.5935 -0.9526 0.2993 H 0 0 0 0 0 0 0.6731 -3.7502 -0.9709 H 0 0 0 0 0 0 0.3850 -3.6606 0.7810 H 0 0 0 0 0 0 -0.5019 -2.6004 -0.3247 H 0 0 0 0 0 0 5.2328 -2.8763 -0.5051 H 0 0 0 0 0 0 5.3710 -5.5877 0.5211 H 0 0 0 0 0 0 5.2146 -5.5364 -1.2220 H 0 0 0 0 0 0 7.3689 -3.2124 1.1126 H 0 0 0 0 0 0 9.8522 -3.1354 0.4267 H 0 0 0 0 0 0 10.3711 -4.7682 -1.6115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC02917336 > 14.8425 > 6.34426e-05 > 1 > ZINC02917336-1568 $$$$ ZINC02917498 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.0091 1.1722 0.1239 C 0 0 0 0 0 0 0.9343 2.2391 0.0875 C 0 0 0 0 0 0 -0.4239 1.8731 0.0259 C 0 0 0 0 0 0 -1.4154 2.8695 -0.0105 C 0 0 0 0 0 0 -1.0499 4.2294 0.0133 C 0 0 0 0 0 0 0.3086 4.6223 0.0729 C 0 0 0 0 0 0 1.2912 3.6037 0.1087 C 0 0 0 0 0 0 0.6886 6.0541 0.0963 C 0 0 0 0 0 0 -0.2505 7.0214 0.0671 N 0 0 0 0 0 0 0.3272 8.2157 0.0961 C 0 0 0 0 0 0 2.0597 8.1207 0.1611 S 0 0 0 0 0 0 1.9832 6.4323 0.1479 N 0 0 0 0 0 0 -0.5571 9.7368 0.0725 S 0 0 0 0 0 0 -2.3115 9.2400 -0.0116 C 0 0 0 0 0 0 -3.3126 10.3960 -0.0483 C 0 0 0 0 0 0 -4.5023 10.1441 -0.2214 O 0 0 0 0 0 0 -2.8030 11.6295 0.1099 N 0 0 0 0 0 0 -3.4371 12.9028 0.1120 C 0 0 0 0 0 0 -4.8355 13.0711 0.2616 C 0 0 0 0 0 0 -5.4033 14.3589 0.2723 C 0 0 0 0 0 0 -4.5825 15.4927 0.1404 C 0 0 0 0 0 0 -3.1915 15.3376 0.0009 C 0 0 0 0 0 0 -2.6136 14.0503 -0.0114 C 0 0 0 0 0 0 -1.1069 13.9195 -0.1640 C 0 0 0 0 0 0 2.3471 0.9442 -0.8872 H 0 0 0 0 0 0 2.8684 1.5053 0.7068 H 0 0 0 0 0 0 1.6333 0.2538 0.5759 H 0 0 0 0 0 0 -0.7106 0.8312 0.0057 H 0 0 0 0 0 0 -2.4585 2.5919 -0.0574 H 0 0 0 0 0 0 -1.8272 4.9793 -0.0157 H 0 0 0 0 0 0 2.3367 3.8732 0.1526 H 0 0 0 0 0 0 -2.4608 8.6258 -0.9001 H 0 0 0 0 0 0 -2.5429 8.6113 0.8486 H 0 0 0 0 0 0 -1.7970 11.6391 0.1879 H 0 0 0 0 0 0 -5.4976 12.2268 0.3774 H 0 0 0 0 0 0 -6.4715 14.4734 0.3844 H 0 0 0 0 0 0 -5.0197 16.4808 0.1489 H 0 0 0 0 0 0 -2.5707 16.2164 -0.0968 H 0 0 0 0 0 0 -0.8625 13.3202 -1.0417 H 0 0 0 0 0 0 -0.6328 14.8938 -0.2845 H 0 0 0 0 0 0 -0.6738 13.4440 0.7164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC02917498 > -1.48211 > 0.000104528 > 1 > ZINC02917498-1569 $$$$ ZINC02918094 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.2613 7.9726 0.3178 C 0 0 0 0 0 0 1.1178 6.4657 0.2655 C 0 0 0 0 0 0 0.5754 5.7681 1.3615 C 0 0 0 0 0 0 0.4433 4.3681 1.3140 C 0 0 0 0 0 0 0.8471 3.6474 0.1648 C 0 0 0 0 0 0 1.4038 4.3501 -0.9324 C 0 0 0 0 0 0 1.5337 5.7539 -0.8764 C 0 0 0 0 0 0 1.8581 3.6149 -2.1829 C 0 0 0 0 0 0 0.7582 2.2325 0.0701 N 0 0 0 0 0 0 -0.0237 1.3668 0.7383 C 0 0 0 0 0 0 -0.8201 1.6831 1.6198 O 0 0 0 0 0 0 0.0924 -0.1142 0.3267 C 0 0 1 0 0 0 0.1836 -0.6332 1.2829 H 0 0 0 0 0 0 -1.2473 -0.5941 -0.3197 C 0 0 1 0 0 0 -2.0516 0.0999 -0.0671 H 0 0 0 0 0 0 -1.1432 -0.5784 -1.7672 N 0 0 0 0 0 0 -0.0381 -0.6169 -2.5023 C 0 0 0 0 0 0 -0.2554 -0.6448 -3.8040 N 0 0 0 0 0 0 -1.6258 -0.6222 -3.8010 C 0 0 0 0 0 0 -2.2082 -0.5807 -2.6010 N 0 0 0 0 0 0 1.1929 -0.6245 -1.8663 N 0 0 0 0 0 0 1.3535 -0.4818 -0.4908 C 0 0 0 0 0 0 2.5481 -0.6812 0.0910 C 0 0 0 0 0 0 -1.6776 -1.9705 0.1887 C 0 0 0 0 0 0 -0.9102 -3.1221 -0.1008 C 0 0 0 0 0 0 -1.3135 -4.3841 0.3779 C 0 0 0 0 0 0 -2.4832 -4.5047 1.1503 C 0 0 0 0 0 0 -3.2498 -3.3625 1.4457 C 0 0 0 0 0 0 -2.8486 -2.0993 0.9678 C 0 0 0 0 0 0 -2.8689 -5.7178 1.6101 F 0 0 0 0 0 0 1.1445 8.4091 -0.6744 H 0 0 0 0 0 0 0.5062 8.4138 0.9691 H 0 0 0 0 0 0 2.2456 8.2435 0.7000 H 0 0 0 0 0 0 0.2595 6.3004 2.2469 H 0 0 0 0 0 0 0.0352 3.8660 2.1782 H 0 0 0 0 0 0 1.9542 6.2914 -1.7140 H 0 0 0 0 0 0 1.0361 3.0367 -2.6066 H 0 0 0 0 0 0 2.2040 4.3095 -2.9489 H 0 0 0 0 0 0 2.6800 2.9376 -1.9500 H 0 0 0 0 0 0 1.3189 1.8121 -0.6543 H 0 0 0 0 0 0 -2.2101 -0.6360 -4.7099 H 0 0 0 0 0 0 1.9876 -0.7980 -2.4653 H 0 0 0 0 0 0 2.6707 -0.5815 1.1614 H 0 0 0 0 0 0 3.4262 -0.9514 -0.4787 H 0 0 0 0 0 0 -0.0090 -3.0448 -0.6910 H 0 0 0 0 0 0 -0.7282 -5.2638 0.1551 H 0 0 0 0 0 0 -4.1462 -3.4593 2.0400 H 0 0 0 0 0 0 -3.4464 -1.2302 1.2035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02918094 > 12_S_10_22_14_13 > 14_R_16_24_12_15 > 17.6447 > 0.000181775 > 1 > 12_S_10_22_14_13 > 14_R_16_24_12_15 > 12_S_10_22_14_13 > 14_R_16_24_12_15 > ZINC02918094-1570 $$$$ ZINC02918102 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.3028 1.9775 2.1508 C 0 0 0 0 0 0 -2.7967 1.9340 2.3058 C 0 0 0 0 0 0 -2.1869 0.8691 2.9957 C 0 0 0 0 0 0 -0.7882 0.8303 3.1436 C 0 0 0 0 0 0 0.0187 1.8631 2.6098 C 0 0 0 0 0 0 -0.5962 2.9303 1.9096 C 0 0 0 0 0 0 -1.9992 2.9612 1.7649 C 0 0 0 0 0 0 0.2339 4.0575 1.3168 C 0 0 0 0 0 0 1.4359 1.8642 2.7086 N 0 0 0 0 0 0 2.2442 1.2452 3.5863 C 0 0 0 0 0 0 1.8589 0.4978 4.4835 O 0 0 0 0 0 0 3.7508 1.5383 3.4427 C 0 0 2 0 0 0 4.2098 0.5509 3.5224 H 0 0 0 0 0 0 4.2558 2.3675 4.6674 C 0 0 2 0 0 0 3.5372 2.2801 5.4848 H 0 0 0 0 0 0 4.2964 3.7776 4.3261 N 0 0 0 0 0 0 4.3863 4.3187 3.1162 C 0 0 0 0 0 0 4.4609 5.6371 3.1177 N 0 0 0 0 0 0 4.4169 5.8595 4.4693 C 0 0 0 0 0 0 4.3133 4.7750 5.2398 N 0 0 0 0 0 0 4.3851 3.4891 2.0063 N 0 0 0 0 0 0 4.1869 2.1128 2.0741 C 0 0 0 0 0 0 4.3874 1.3293 1.0012 C 0 0 0 0 0 0 5.5747 1.8774 5.1976 C 0 0 0 0 0 0 5.7977 1.2100 6.3754 C 0 0 0 0 0 0 7.1679 0.8754 6.5823 C 0 0 0 0 0 0 7.9756 1.2904 5.5567 C 0 0 0 0 0 0 7.0662 2.1028 4.3137 S 0 0 0 0 0 0 -4.7485 2.5388 2.9723 H 0 0 0 0 0 0 -4.5839 2.4574 1.2130 H 0 0 0 0 0 0 -4.7245 0.9720 2.1530 H 0 0 0 0 0 0 -2.7861 0.0739 3.4149 H 0 0 0 0 0 0 -0.3539 -0.0085 3.6663 H 0 0 0 0 0 0 -2.4699 3.7783 1.2376 H 0 0 0 0 0 0 0.8981 3.6754 0.5414 H 0 0 0 0 0 0 0.8366 4.5362 2.0897 H 0 0 0 0 0 0 -0.3985 4.8237 0.8679 H 0 0 0 0 0 0 1.9145 2.4771 2.0671 H 0 0 0 0 0 0 4.4584 6.8509 4.8969 H 0 0 0 0 0 0 4.6167 3.9364 1.1313 H 0 0 0 0 0 0 4.2430 0.2587 1.0584 H 0 0 0 0 0 0 4.7044 1.7306 0.0491 H 0 0 0 0 0 0 5.0287 0.9526 7.0900 H 0 0 0 0 0 0 7.5053 0.3497 7.4642 H 0 0 0 0 0 0 9.0446 1.1720 5.4534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC02918102 > 12_R_10_22_14_13 > 14_S_16_24_12_15 > 12.7214 > 0.000105502 > 1 > 12_R_10_22_14_13 > 14_S_16_24_12_15 > 12_R_10_22_14_13 > 14_S_16_24_12_15 > ZINC02918102-1571 $$$$ ZINC02922839 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.5651 -0.7680 -2.3236 C 0 0 0 0 0 0 1.3294 -0.1623 -0.9524 C 0 0 0 0 0 0 1.7954 1.1401 -0.6718 C 0 0 0 0 0 0 1.5835 1.7142 0.5956 C 0 0 0 0 0 0 0.9038 0.9896 1.5916 C 0 0 0 0 0 0 0.4404 -0.3080 1.3095 C 0 0 0 0 0 0 0.6419 -0.9141 0.0327 C 0 0 0 0 0 0 0.1309 -2.2049 -0.1097 N 0 0 0 0 0 0 -0.4535 -2.5836 1.0308 C 0 0 0 0 0 0 -0.4293 -1.4170 2.3653 S 0 0 0 0 0 0 -1.0268 -3.8733 1.0460 N 0 0 0 0 0 0 -1.7014 -4.4812 2.0374 C 0 0 0 0 0 0 -1.8655 -4.0029 3.1578 O 0 0 0 0 0 0 -2.2348 -5.8954 1.7518 C 0 0 0 0 0 0 -3.3227 -5.9926 0.6889 C 0 0 0 0 0 0 -3.9460 -7.3087 0.3995 C 0 0 0 0 0 0 -3.5720 -8.4873 1.0893 C 0 0 0 0 0 0 -4.1849 -9.7185 0.7849 C 0 0 0 0 0 0 -5.1766 -9.7870 -0.2105 C 0 0 0 0 0 0 -5.5563 -8.6220 -0.9029 C 0 0 0 0 0 0 -4.9456 -7.3842 -0.6021 C 0 0 0 0 0 0 -5.3459 -6.1355 -1.3371 C 0 0 0 0 0 0 -6.2088 -6.1573 -2.2154 O 0 0 0 0 0 0 -4.6844 -5.0121 -0.9589 N 0 0 0 0 0 0 -3.7074 -4.9511 0.0170 N 0 0 0 0 0 0 -4.9934 -3.7361 -1.6001 C 0 0 0 0 0 0 0.6126 -1.0200 -2.7910 H 0 0 0 0 0 0 2.0991 -0.0842 -2.9833 H 0 0 0 0 0 0 2.1507 -1.6835 -2.2334 H 0 0 0 0 0 0 2.3188 1.7058 -1.4298 H 0 0 0 0 0 0 1.9440 2.7132 0.8019 H 0 0 0 0 0 0 0.7344 1.4192 2.5684 H 0 0 0 0 0 0 -0.9738 -4.3667 0.1702 H 0 0 0 0 0 0 -1.3909 -6.5277 1.4764 H 0 0 0 0 0 0 -2.6220 -6.2877 2.6929 H 0 0 0 0 0 0 -2.8157 -8.4701 1.8595 H 0 0 0 0 0 0 -3.8946 -10.6130 1.3173 H 0 0 0 0 0 0 -5.6477 -10.7315 -0.4437 H 0 0 0 0 0 0 -6.3195 -8.6763 -1.6672 H 0 0 0 0 0 0 -4.3895 -2.9189 -1.2030 H 0 0 0 0 0 0 -4.8114 -3.7940 -2.6742 H 0 0 0 0 0 0 -6.0427 -3.4782 -1.4493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 25 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02922839 > 20.4865 > 0.000100562 > 1 > ZINC02922839-1572 $$$$ ZINC02926065 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.4428 2.1970 -3.4602 C 0 0 0 0 0 0 -2.7477 2.1418 -2.2240 O 0 0 0 0 0 0 -3.3408 1.4906 -1.1619 C 0 0 0 0 0 0 -4.6199 0.8823 -1.2295 C 0 0 0 0 0 0 -5.1633 0.2275 -0.1072 C 0 0 0 0 0 0 -4.4397 0.1714 1.0976 C 0 0 0 0 0 0 -3.1698 0.7706 1.1791 C 0 0 0 0 0 0 -2.6210 1.4256 0.0556 C 0 0 0 0 0 0 -1.3487 2.0253 0.1566 N 0 0 0 0 0 0 -0.2651 1.2885 0.4601 C 0 0 0 0 0 0 0.8902 1.9472 0.5276 N 0 0 0 0 0 0 0.4986 3.2401 0.2101 C 0 0 0 0 0 0 -0.9062 3.3241 -0.0334 C 0 0 0 0 0 0 -1.5283 4.5373 -0.3769 C 0 0 0 0 0 0 -0.7424 5.7039 -0.4791 C 0 0 0 0 0 0 0.6523 5.6530 -0.2248 C 0 0 0 0 0 0 1.2599 4.4202 0.1055 C 0 0 0 0 0 0 1.5086 6.8800 -0.3390 C 0 0 0 0 0 0 2.6845 6.8097 -0.6873 O 0 0 0 0 0 0 0.9227 8.0185 0.0363 N 0 0 0 0 0 0 1.5843 9.3118 0.0464 C 0 0 0 0 0 0 0.5862 10.4474 0.1873 C 0 0 0 0 0 0 -0.5249 10.5293 -0.6808 C 0 0 0 0 0 0 -1.4517 11.5823 -0.5479 C 0 0 0 0 0 0 -1.2722 12.5578 0.4505 C 0 0 0 0 0 0 -0.1644 12.4821 1.3154 C 0 0 0 0 0 0 0.7643 11.4304 1.1842 C 0 0 0 0 0 0 -2.1635 13.5679 0.5781 F 0 0 0 0 0 0 -2.8361 2.7354 -4.1881 H 0 0 0 0 0 0 -3.6272 1.1987 -3.8593 H 0 0 0 0 0 0 -4.3894 2.7300 -3.3621 H 0 0 0 0 0 0 -5.2073 0.9025 -2.1342 H 0 0 0 0 0 0 -6.1394 -0.2319 -0.1715 H 0 0 0 0 0 0 -4.8589 -0.3278 1.9595 H 0 0 0 0 0 0 -2.6223 0.7334 2.1098 H 0 0 0 0 0 0 -0.3204 0.2241 0.6421 H 0 0 0 0 0 0 -2.5892 4.5547 -0.5752 H 0 0 0 0 0 0 -1.2151 6.6313 -0.7718 H 0 0 0 0 0 0 2.3257 4.3746 0.2745 H 0 0 0 0 0 0 -0.0212 7.9654 0.3818 H 0 0 0 0 0 0 2.3104 9.3335 0.8608 H 0 0 0 0 0 0 2.1447 9.4530 -0.8802 H 0 0 0 0 0 0 -0.6656 9.7897 -1.4561 H 0 0 0 0 0 0 -2.3010 11.6483 -1.2118 H 0 0 0 0 0 0 -0.0310 13.2346 2.0785 H 0 0 0 0 0 0 1.6110 11.3832 1.8541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02926065 > -4.90105 > 6.93152e-05 > 1 > ZINC02926065-1573 $$$$ ZINC02926873 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.2968 4.6567 -0.9186 C 0 0 0 0 0 0 1.1557 3.6869 -1.0715 C 0 0 0 0 0 0 1.2083 2.2645 -0.7333 C 0 0 0 0 0 0 2.2142 1.3836 -0.2381 C 0 0 0 0 0 0 1.9092 0.0968 0.0260 N 0 0 0 0 0 0 0.6828 -0.3476 -0.2157 C 0 0 0 0 0 0 -0.3544 0.3206 -0.7038 N 0 0 0 0 0 0 -0.0495 1.6234 -0.9483 C 0 0 0 0 0 0 -1.2376 2.7264 -1.5996 S 0 0 0 0 0 0 -0.0920 4.0405 -1.5545 C 0 0 0 0 0 0 -0.5980 5.3322 -2.0782 C 0 0 0 0 0 0 0.1410 6.1075 -2.6802 O 0 0 0 0 0 0 -1.8730 5.6281 -1.8100 N 0 0 0 0 0 0 -2.5315 6.8571 -2.2173 C 0 0 0 0 0 0 -3.8516 7.0047 -1.5377 C 0 0 0 0 0 0 -4.2856 6.7746 -0.2606 C 0 0 0 0 0 0 -5.6717 7.0946 -0.2440 C 0 0 0 0 0 0 -5.9810 7.4937 -1.5131 C 0 0 0 0 0 0 -4.8817 7.4422 -2.3137 O 0 0 0 0 0 0 3.4956 1.7478 0.0041 N 0 0 0 0 0 0 3.9479 1.6273 1.3913 C 0 0 0 0 0 0 4.3882 2.1694 -0.9276 C 0 0 0 0 0 0 4.3338 1.6592 -2.2464 C 0 0 0 0 0 0 5.2485 2.0920 -3.2257 C 0 0 0 0 0 0 6.2357 3.0396 -2.8995 C 0 0 0 0 0 0 6.3076 3.5502 -1.5905 C 0 0 0 0 0 0 5.3930 3.1163 -0.6112 C 0 0 0 0 0 0 2.9725 4.6084 -1.7732 H 0 0 0 0 0 0 1.9573 5.6888 -0.8327 H 0 0 0 0 0 0 2.8764 4.4529 -0.0191 H 0 0 0 0 0 0 0.5078 -1.3893 0.0100 H 0 0 0 0 0 0 -2.4230 4.9505 -1.3074 H 0 0 0 0 0 0 -1.9009 7.7154 -1.9782 H 0 0 0 0 0 0 -2.6601 6.8521 -3.3008 H 0 0 0 0 0 0 -3.6784 6.4238 0.5613 H 0 0 0 0 0 0 -6.3566 7.0412 0.5901 H 0 0 0 0 0 0 -6.8879 7.8303 -1.9954 H 0 0 0 0 0 0 4.9640 1.2333 1.4347 H 0 0 0 0 0 0 3.9315 2.6002 1.8827 H 0 0 0 0 0 0 3.3183 0.9554 1.9765 H 0 0 0 0 0 0 3.5911 0.9237 -2.5192 H 0 0 0 0 0 0 5.1916 1.6935 -4.2281 H 0 0 0 0 0 0 6.9369 3.3728 -3.6513 H 0 0 0 0 0 0 7.0637 4.2783 -1.3360 H 0 0 0 0 0 0 5.4655 3.5348 0.3811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02926873 > -41.0204 > 8.77276e-05 > 1 > ZINC02926873-1574 $$$$ ZINC02931587 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 0.4482 0.2068 -5.4266 C 0 0 0 0 0 0 -0.7266 1.0723 -5.0479 C 0 0 0 0 0 0 -1.3647 2.0707 -5.9066 C 0 0 0 0 0 0 -1.1765 2.5070 -7.2494 C 0 0 0 0 0 0 -1.9071 3.5298 -7.7359 N 0 0 0 0 0 0 -2.8231 4.1005 -6.9630 C 0 0 0 0 0 0 -3.1540 3.7960 -5.7143 N 0 0 0 0 0 0 -2.3995 2.7768 -5.2217 C 0 0 0 0 0 0 -2.6327 2.1701 -3.5996 S 0 0 0 0 0 0 -1.3319 1.0257 -3.8048 C 0 0 0 0 0 0 -1.0785 0.1402 -2.6428 C 0 0 0 0 0 0 -0.6832 -1.0130 -2.7980 O 0 0 0 0 0 0 -1.2451 0.6761 -1.4313 N 0 0 0 0 0 0 -1.0154 -0.0262 -0.1815 C 0 0 0 0 0 0 -1.3236 0.8369 1.0008 C 0 0 0 0 0 0 -1.2626 0.6279 2.3506 C 0 0 0 0 0 0 -1.6869 1.8381 2.9668 C 0 0 0 0 0 0 -1.9766 2.6996 1.9474 C 0 0 0 0 0 0 -1.7605 2.1059 0.7422 O 0 0 0 0 0 0 -0.3123 1.9302 -8.1085 N 0 0 0 0 0 0 0.5119 2.7232 -9.0155 C 0 0 0 0 0 0 1.8863 2.0740 -9.2472 C 0 0 0 0 0 0 1.8008 0.5826 -9.5244 C 0 0 0 0 0 0 2.8970 -0.0893 -10.1041 C 0 0 0 0 0 0 2.8273 -1.4737 -10.3515 C 0 0 0 0 0 0 1.6621 -2.1906 -10.0189 C 0 0 0 0 0 0 0.5663 -1.5229 -9.4386 C 0 0 0 0 0 0 0.6308 -0.1372 -9.1873 C 0 0 0 0 0 0 -0.5670 0.5666 -8.5655 C 0 0 0 0 0 0 0.1241 -0.7681 -5.7913 H 0 0 0 0 0 0 1.0669 0.6649 -6.1977 H 0 0 0 0 0 0 1.1076 0.0271 -4.5771 H 0 0 0 0 0 0 -3.3792 4.9098 -7.4130 H 0 0 0 0 0 0 -1.5548 1.6332 -1.3590 H 0 0 0 0 0 0 -1.6332 -0.9252 -0.1528 H 0 0 0 0 0 0 0.0242 -0.3547 -0.1384 H 0 0 0 0 0 0 -0.9506 -0.2859 2.8356 H 0 0 0 0 0 0 -1.7702 2.0521 4.0227 H 0 0 0 0 0 0 -2.3300 3.7203 1.9044 H 0 0 0 0 0 0 -0.0202 2.8068 -9.9641 H 0 0 0 0 0 0 0.6365 3.7392 -8.6378 H 0 0 0 0 0 0 2.5046 2.2090 -8.3592 H 0 0 0 0 0 0 2.4001 2.5752 -10.0681 H 0 0 0 0 0 0 3.7955 0.4541 -10.3584 H 0 0 0 0 0 0 3.6685 -1.9860 -10.7952 H 0 0 0 0 0 0 1.6090 -3.2528 -10.2082 H 0 0 0 0 0 0 -0.3248 -2.0786 -9.1853 H 0 0 0 0 0 0 -0.9502 -0.0417 -7.7465 H 0 0 0 0 0 0 -1.3617 0.6027 -9.3118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02931587 > -40.6216 > 8.63998e-05 > 1 > ZINC02931587-1575 $$$$ ZINC02937518 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.5916 -0.5624 -2.2200 C 0 0 0 0 0 0 -6.3193 0.3219 -1.1428 O 0 0 0 0 0 0 -5.0105 0.6877 -0.9179 C 0 0 0 0 0 0 -4.7653 1.5354 0.1791 C 0 0 0 0 0 0 -3.4593 1.9612 0.4868 C 0 0 0 0 0 0 -2.3633 1.5429 -0.3035 C 0 0 0 0 0 0 -2.6081 0.6938 -1.4081 C 0 0 0 0 0 0 -3.9158 0.2683 -1.7124 C 0 0 0 0 0 0 -1.0390 1.9962 -0.0001 N 0 0 0 0 0 0 -0.8803 3.3791 0.2123 C 0 0 0 0 0 0 0.2958 3.9621 0.5329 C 0 0 0 0 0 0 1.5118 3.1185 0.6755 C 0 0 0 0 0 0 2.8079 3.6277 0.9490 C 0 0 0 0 0 0 3.9160 2.7680 1.0587 C 0 0 0 0 0 0 3.7525 1.3838 0.8876 C 0 0 0 0 0 0 2.4788 0.8637 0.5985 C 0 0 0 0 0 0 1.3569 1.7181 0.4842 C 0 0 0 0 0 0 0.0041 1.1284 0.1483 C 0 0 0 0 0 0 -0.1040 -0.0938 0.0135 O 0 0 0 0 0 0 0.3605 5.4038 0.7987 C 0 0 0 0 0 0 0.9935 5.9179 1.7172 O 0 0 0 0 0 0 -0.3734 6.1063 -0.0821 N 0 0 0 0 0 0 -0.6071 7.5032 -0.1894 C 0 0 0 0 0 0 -0.0995 8.4856 0.6965 C 0 0 0 0 0 0 -0.4009 9.8466 0.4901 C 0 0 0 0 0 0 -1.2080 10.2378 -0.5955 C 0 0 0 0 0 0 -1.7160 9.2644 -1.4768 C 0 0 0 0 0 0 -1.4157 7.9050 -1.2718 C 0 0 0 0 0 0 -1.9077 6.9687 -2.1198 F 0 0 0 0 0 0 -6.0777 -1.5161 -2.0927 H 0 0 0 0 0 0 -7.6615 -0.7671 -2.2555 H 0 0 0 0 0 0 -6.3083 -0.1231 -3.1774 H 0 0 0 0 0 0 -5.5929 1.8580 0.7940 H 0 0 0 0 0 0 -3.3074 2.6015 1.3439 H 0 0 0 0 0 0 -1.7910 0.3581 -2.0310 H 0 0 0 0 0 0 -4.0509 -0.3824 -2.5625 H 0 0 0 0 0 0 -1.7993 3.9399 0.1168 H 0 0 0 0 0 0 2.9850 4.6844 1.0822 H 0 0 0 0 0 0 4.8935 3.1742 1.2753 H 0 0 0 0 0 0 4.6023 0.7217 0.9727 H 0 0 0 0 0 0 2.3658 -0.2029 0.4602 H 0 0 0 0 0 0 -0.8214 5.5598 -0.8021 H 0 0 0 0 0 0 0.5208 8.2274 1.5409 H 0 0 0 0 0 0 -0.0101 10.5911 1.1693 H 0 0 0 0 0 0 -1.4376 11.2822 -0.7513 H 0 0 0 0 0 0 -2.3366 9.5560 -2.3110 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC02937518 > 54.051 > 9.07548e-05 > 1 > ZINC02937518-1576 $$$$ ZINC02937967 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.5390 7.4430 -0.0650 C 0 0 0 0 0 0 0.7965 6.0279 -0.5964 C 0 0 0 0 0 0 -0.3205 5.0442 -0.2205 C 0 0 0 0 0 0 -0.0577 3.6292 -0.7555 C 0 0 0 0 0 0 -1.1370 2.7268 -0.3808 N 0 0 0 0 0 0 -1.1924 1.4346 -0.7341 C 0 0 0 0 0 0 -0.3069 0.9209 -1.4129 O 0 0 0 0 0 0 -2.3997 0.7606 -0.2415 C 0 0 0 0 0 0 -3.5890 1.4020 -0.2498 C 0 0 0 0 0 0 -4.8082 0.8003 0.1139 N 0 0 0 0 0 0 -4.8715 -0.5075 0.4989 C 0 0 0 0 0 0 -5.9208 -1.0674 0.8292 O 0 0 0 0 0 0 -3.5739 -1.2849 0.5369 C 0 0 0 0 0 0 -2.3443 -0.6634 0.1847 C 0 0 0 0 0 0 -1.1474 -1.4184 0.2918 C 0 0 0 0 0 0 -1.1725 -2.7628 0.7051 C 0 0 0 0 0 0 -2.3929 -3.3765 1.0302 C 0 0 0 0 0 0 -3.5863 -2.6381 0.9501 C 0 0 0 0 0 0 -5.9662 1.6432 0.0885 C 0 0 0 0 0 0 -7.1459 1.2456 -0.5870 C 0 0 0 0 0 0 -8.2710 2.0925 -0.6206 C 0 0 0 0 0 0 -8.2298 3.3466 0.0157 C 0 0 0 0 0 0 -7.0621 3.7543 0.6866 C 0 0 0 0 0 0 -5.9353 2.9094 0.7220 C 0 0 0 0 0 0 -9.6066 4.3837 -0.0272 Cl 0 0 0 0 0 0 -0.3882 7.8543 -0.4653 H 0 0 0 0 0 0 0.4678 7.4510 1.0232 H 0 0 0 0 0 0 1.3482 8.1172 -0.3477 H 0 0 0 0 0 0 1.7498 5.6664 -0.2081 H 0 0 0 0 0 0 0.9023 6.0656 -1.6816 H 0 0 0 0 0 0 -1.2702 5.4124 -0.6115 H 0 0 0 0 0 0 -0.4205 5.0120 0.8656 H 0 0 0 0 0 0 0.8851 3.2432 -0.3631 H 0 0 0 0 0 0 0.0357 3.6466 -1.8433 H 0 0 0 0 0 0 -1.8788 3.0843 0.1980 H 0 0 0 0 0 0 -3.7002 2.4139 -0.6125 H 0 0 0 0 0 0 -0.1844 -0.9894 0.0592 H 0 0 0 0 0 0 -0.2508 -3.3228 0.7718 H 0 0 0 0 0 0 -2.4140 -4.4093 1.3477 H 0 0 0 0 0 0 -4.5190 -3.1167 1.2158 H 0 0 0 0 0 0 -7.1978 0.2862 -1.0828 H 0 0 0 0 0 0 -9.1684 1.7797 -1.1343 H 0 0 0 0 0 0 -7.0353 4.7164 1.1770 H 0 0 0 0 0 0 -5.0526 3.2367 1.2517 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC02937967 > 47.6407 > 4.65994e-05 > 1 > ZINC02937967-1577 $$$$ ZINC02938033 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.9371 -2.0543 2.6962 C 0 0 0 0 0 0 6.0971 -1.0385 1.9431 C 0 0 0 0 0 0 4.8455 -0.6531 2.4647 C 0 0 0 0 0 0 4.0505 0.2901 1.7880 C 0 0 0 0 0 0 4.4966 0.8660 0.5761 C 0 0 0 0 0 0 5.7527 0.4749 0.0561 C 0 0 0 0 0 0 6.5541 -0.4694 0.7314 C 0 0 0 0 0 0 7.9007 -0.8550 0.1459 C 0 0 0 0 0 0 3.6721 1.8053 -0.1217 N 0 0 0 0 0 0 2.3311 1.4297 -0.3290 C 0 0 0 0 0 0 1.4183 2.2081 -0.9502 C 0 0 0 0 0 0 1.8250 3.5458 -1.4554 C 0 0 0 0 0 0 0.9687 4.4210 -2.1730 C 0 0 0 0 0 0 1.4278 5.6694 -2.6309 C 0 0 0 0 0 0 2.7538 6.0635 -2.3893 C 0 0 0 0 0 0 3.6209 5.2016 -1.6953 C 0 0 0 0 0 0 3.1717 3.9429 -1.2308 C 0 0 0 0 0 0 4.1379 3.0287 -0.5081 C 0 0 0 0 0 0 5.2939 3.4120 -0.3077 O 0 0 0 0 0 0 0.0256 1.7628 -1.0701 C 0 0 0 0 0 0 -0.9574 2.4776 -0.8901 O 0 0 0 0 0 0 -0.0550 0.4613 -1.4077 N 0 0 0 0 0 0 -1.2019 -0.3547 -1.6051 C 0 0 0 0 0 0 -2.4783 -0.0589 -1.0659 C 0 0 0 0 0 0 -3.5629 -0.9297 -1.2890 C 0 0 0 0 0 0 -3.3837 -2.1036 -2.0421 C 0 0 0 0 0 0 -2.1169 -2.4106 -2.5703 C 0 0 0 0 0 0 -1.0300 -1.5424 -2.3492 C 0 0 0 0 0 0 -4.4261 -2.9396 -2.2543 F 0 0 0 0 0 0 7.1324 -2.9268 2.0727 H 0 0 0 0 0 0 7.8912 -1.6164 2.9903 H 0 0 0 0 0 0 6.4339 -2.3962 3.6010 H 0 0 0 0 0 0 4.4885 -1.0758 3.3928 H 0 0 0 0 0 0 3.1006 0.5771 2.2159 H 0 0 0 0 0 0 6.1076 0.9070 -0.8690 H 0 0 0 0 0 0 7.9315 -1.9225 -0.0728 H 0 0 0 0 0 0 8.1020 -0.3173 -0.7810 H 0 0 0 0 0 0 8.7021 -0.6200 0.8466 H 0 0 0 0 0 0 2.0857 0.4596 0.0790 H 0 0 0 0 0 0 -0.0567 4.1604 -2.3883 H 0 0 0 0 0 0 0.7582 6.3253 -3.1684 H 0 0 0 0 0 0 3.1078 7.0228 -2.7391 H 0 0 0 0 0 0 4.6424 5.5117 -1.5219 H 0 0 0 0 0 0 0.8330 0.0308 -1.6071 H 0 0 0 0 0 0 -2.6507 0.8259 -0.4715 H 0 0 0 0 0 0 -4.5353 -0.6993 -0.8798 H 0 0 0 0 0 0 -1.9842 -3.3150 -3.1451 H 0 0 0 0 0 0 -0.0662 -1.7975 -2.7648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02938033 > 53.0015 > 8.315e-05 > 1 > ZINC02938033-1578 $$$$ ZINC02938104 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.0203 0.0024 -10.9753 C 0 0 0 0 0 0 0.4198 0.5060 -9.6752 C 0 0 0 0 0 0 1.2272 0.5778 -8.5219 C 0 0 0 0 0 0 0.6942 1.0438 -7.3061 C 0 0 0 0 0 0 -0.6579 1.4497 -7.2239 C 0 0 0 0 0 0 -1.4646 1.3724 -8.3835 C 0 0 0 0 0 0 -0.9350 0.9069 -9.6052 C 0 0 0 0 0 0 -1.8321 0.8471 -10.8286 C 0 0 0 0 0 0 -1.1972 1.8987 -5.9757 N 0 0 0 0 0 0 -0.9502 1.0785 -4.8591 C 0 0 0 0 0 0 -1.3481 1.3738 -3.6020 C 0 0 0 0 0 0 -2.0847 2.6418 -3.3523 C 0 0 0 0 0 0 -2.4972 3.0866 -2.0691 C 0 0 0 0 0 0 -3.1894 4.3009 -1.9100 C 0 0 0 0 0 0 -3.4738 5.1006 -3.0285 C 0 0 0 0 0 0 -3.0546 4.6863 -4.3046 C 0 0 0 0 0 0 -2.3566 3.4677 -4.4777 C 0 0 0 0 0 0 -1.8857 3.0715 -5.8606 C 0 0 0 0 0 0 -2.1225 3.8197 -6.8135 O 0 0 0 0 0 0 -1.1290 0.4147 -2.5121 C 0 0 0 0 0 0 -1.9099 0.1718 -1.5956 O 0 0 0 0 0 0 0.0447 -0.2212 -2.6091 N 0 0 0 0 0 0 0.5064 -1.2413 -1.6834 C 0 0 0 0 0 0 1.9444 -1.5573 -1.9235 C 0 0 0 0 0 0 3.0629 -0.7861 -2.0842 C 0 0 0 0 0 0 4.1424 -1.6860 -2.3053 C 0 0 0 0 0 0 3.6010 -2.9395 -2.2673 C 0 0 0 0 0 0 2.2609 -2.8769 -2.0387 O 0 0 0 0 0 0 0.4848 -0.8796 -11.3270 H 0 0 0 0 0 0 0.9643 0.7729 -11.7444 H 0 0 0 0 0 0 2.0685 -0.2705 -10.8516 H 0 0 0 0 0 0 2.2643 0.2780 -8.5642 H 0 0 0 0 0 0 1.3372 1.0980 -6.4398 H 0 0 0 0 0 0 -2.5015 1.6747 -8.3362 H 0 0 0 0 0 0 -1.9119 -0.1766 -11.1946 H 0 0 0 0 0 0 -2.8384 1.2012 -10.6032 H 0 0 0 0 0 0 -1.4310 1.4722 -11.6265 H 0 0 0 0 0 0 -0.4699 0.1442 -5.1135 H 0 0 0 0 0 0 -2.2967 2.5114 -1.1781 H 0 0 0 0 0 0 -3.5021 4.6173 -0.9254 H 0 0 0 0 0 0 -4.0056 6.0337 -2.9084 H 0 0 0 0 0 0 -3.2669 5.3165 -5.1575 H 0 0 0 0 0 0 0.6560 0.0159 -3.3727 H 0 0 0 0 0 0 0.3741 -0.8999 -0.6551 H 0 0 0 0 0 0 -0.1062 -2.1368 -1.8003 H 0 0 0 0 0 0 3.0992 0.2929 -2.0417 H 0 0 0 0 0 0 5.1836 -1.4481 -2.4698 H 0 0 0 0 0 0 4.0043 -3.9364 -2.3774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 M END > ZINC02938104 > 34.5084 > 0.000115134 > 1 > ZINC02938104-1579 $$$$ ZINC02941679 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.1585 -0.4130 1.6964 C 0 0 0 0 0 0 -1.2850 1.0012 1.7185 O 0 0 0 0 0 0 -0.5390 1.7357 0.8229 C 0 0 0 0 0 0 0.3949 1.1767 -0.0842 C 0 0 0 0 0 0 1.1227 2.0072 -0.9576 C 0 0 0 0 0 0 0.9259 3.4003 -0.9389 C 0 0 0 0 0 0 -0.0127 3.9733 -0.0529 C 0 0 0 0 0 0 -0.7284 3.1320 0.8310 C 0 0 0 0 0 0 -0.1703 5.3898 -0.0174 N 0 0 0 0 0 0 -1.4124 5.9393 -0.1684 C 0 0 0 0 0 0 -2.4305 5.2911 -0.4143 O 0 0 0 0 0 0 -1.4905 7.4370 -0.0204 C 0 0 0 0 0 0 -2.7521 8.0760 -0.0342 C 0 0 0 0 0 0 -2.8509 9.4665 0.1430 C 0 0 0 0 0 0 -1.6868 10.2248 0.3471 C 0 0 0 0 0 0 -0.4268 9.5972 0.3585 C 0 0 0 0 0 0 -0.3016 8.1969 0.1517 C 0 0 0 0 0 0 0.9901 7.4411 0.1487 C 0 0 0 0 0 0 0.9867 6.1445 0.0923 N 0 0 0 0 0 0 2.3184 8.1461 0.1834 C 0 0 0 0 0 0 2.4551 9.3277 -0.1265 O 0 0 0 0 0 0 3.3527 7.3461 0.5186 N 0 0 0 0 0 0 4.7333 7.6508 0.6608 C 0 0 0 0 0 0 5.6361 6.5655 0.6624 C 0 0 0 0 0 0 7.0187 6.7866 0.8158 C 0 0 0 0 0 0 7.5100 8.0946 0.9768 C 0 0 0 0 0 0 6.6179 9.1817 0.9883 C 0 0 0 0 0 0 5.2346 8.9640 0.8352 C 0 0 0 0 0 0 8.8384 8.3051 1.1251 F 0 0 0 0 0 0 -1.8286 -0.8455 2.4393 H 0 0 0 0 0 0 -1.4358 -0.8232 0.7243 H 0 0 0 0 0 0 -0.1439 -0.7262 1.9460 H 0 0 0 0 0 0 0.5738 0.1132 -0.1274 H 0 0 0 0 0 0 1.8347 1.5731 -1.6443 H 0 0 0 0 0 0 1.4913 4.0271 -1.6134 H 0 0 0 0 0 0 -1.4392 3.5553 1.5259 H 0 0 0 0 0 0 -3.6538 7.4948 -0.1736 H 0 0 0 0 0 0 -3.8189 9.9477 0.1336 H 0 0 0 0 0 0 -1.7576 11.2927 0.4978 H 0 0 0 0 0 0 0.4279 10.2299 0.5371 H 0 0 0 0 0 0 3.0948 6.3776 0.6451 H 0 0 0 0 0 0 5.2789 5.5536 0.5398 H 0 0 0 0 0 0 7.7076 5.9552 0.8109 H 0 0 0 0 0 0 6.9969 10.1844 1.1173 H 0 0 0 0 0 0 4.5780 9.8203 0.8613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02941679 > 68.264 > 4.70899e-05 > 1 > ZINC02941679-1580 $$$$ ZINC02941688 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 8.9118 8.6045 1.1667 C 0 0 0 0 0 0 7.4337 8.3176 0.9971 C 0 0 0 0 0 0 6.9760 6.9960 0.8213 C 0 0 0 0 0 0 5.6001 6.7396 0.6649 C 0 0 0 0 0 0 4.6668 7.7981 0.6734 C 0 0 0 0 0 0 5.1319 9.1227 0.8611 C 0 0 0 0 0 0 6.5071 9.3794 1.0188 C 0 0 0 0 0 0 6.9398 10.6503 1.1982 F 0 0 0 0 0 0 3.2942 7.4546 0.5272 N 0 0 0 0 0 0 2.2402 8.2287 0.1938 C 0 0 0 0 0 0 2.3476 9.4136 -0.1145 O 0 0 0 0 0 0 0.9299 7.4914 0.1569 C 0 0 0 0 0 0 -0.3799 8.2153 0.1649 C 0 0 0 0 0 0 -0.5388 9.6112 0.3780 C 0 0 0 0 0 0 -1.8138 10.2080 0.3709 C 0 0 0 0 0 0 -2.9593 9.4224 0.1649 C 0 0 0 0 0 0 -2.8269 8.0355 -0.0187 C 0 0 0 0 0 0 -1.5501 7.4274 -0.0093 C 0 0 0 0 0 0 -1.4355 5.9328 -0.1642 C 0 0 0 0 0 0 -2.4379 5.2609 -0.4116 O 0 0 0 0 0 0 -0.1802 5.4131 -0.0171 N 0 0 0 0 0 0 0.9582 6.1954 0.0948 N 0 0 0 0 0 0 0.0120 4.0011 -0.0596 C 0 0 0 0 0 0 0.9640 3.4556 -0.9487 C 0 0 0 0 0 0 1.1950 2.0679 -0.9744 C 0 0 0 0 0 0 0.4884 1.2154 -0.1046 C 0 0 0 0 0 0 -0.4583 1.7469 0.8057 C 0 0 0 0 0 0 -0.6820 3.1381 0.8207 C 0 0 0 0 0 0 -1.1853 0.9899 1.6982 O 0 0 0 0 0 0 -1.0248 -0.4207 1.6685 C 0 0 0 0 0 0 9.0941 9.0733 2.1341 H 0 0 0 0 0 0 9.5087 7.6944 1.1084 H 0 0 0 0 0 0 9.2526 9.2879 0.3883 H 0 0 0 0 0 0 7.6764 6.1738 0.8061 H 0 0 0 0 0 0 5.2702 5.7194 0.5315 H 0 0 0 0 0 0 4.4544 9.9616 0.8957 H 0 0 0 0 0 0 3.0630 6.4789 0.6498 H 0 0 0 0 0 0 0.3006 10.2637 0.5584 H 0 0 0 0 0 0 -1.9102 11.2732 0.5265 H 0 0 0 0 0 0 -3.9387 9.8799 0.1588 H 0 0 0 0 0 0 -3.7143 7.4331 -0.1596 H 0 0 0 0 0 0 1.5134 4.0994 -1.6204 H 0 0 0 0 0 0 1.9171 1.6549 -1.6635 H 0 0 0 0 0 0 0.6933 0.1569 -0.1531 H 0 0 0 0 0 0 -1.4024 3.5404 1.5181 H 0 0 0 0 0 0 -1.2929 -0.8323 0.6944 H 0 0 0 0 0 0 -0.0028 -0.7107 1.9158 H 0 0 0 0 0 0 -1.6837 -0.8731 2.4095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02941688 > 72.9058 > 8.90278e-05 > 1 > ZINC02941688-1581 $$$$ ZINC02941695 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.8474 -0.7298 0.4798 C 0 0 0 0 0 0 -1.0306 0.6429 0.7934 O 0 0 0 0 0 0 -0.3440 1.5777 0.0497 C 0 0 0 0 0 0 0.5739 1.2584 -0.9811 C 0 0 0 0 0 0 1.2398 2.2818 -1.6820 C 0 0 0 0 0 0 0.9958 3.6311 -1.3669 C 0 0 0 0 0 0 0.0718 3.9697 -0.3535 C 0 0 0 0 0 0 -0.5805 2.9329 0.3552 C 0 0 0 0 0 0 -0.1315 5.3416 -0.0177 N 0 0 0 0 0 0 -1.3986 5.8510 0.0336 C 0 0 0 0 0 0 -2.4104 5.2259 -0.2871 O 0 0 0 0 0 0 -1.5149 7.2753 0.5121 C 0 0 0 0 0 0 -2.7945 7.8361 0.7315 C 0 0 0 0 0 0 -2.9263 9.1479 1.2178 C 0 0 0 0 0 0 -1.7761 9.9025 1.4990 C 0 0 0 0 0 0 -0.4986 9.3533 1.2795 C 0 0 0 0 0 0 -0.3423 8.0400 0.7597 C 0 0 0 0 0 0 0.9696 7.3701 0.4932 C 0 0 0 0 0 0 1.0039 6.1160 0.1612 N 0 0 0 0 0 0 2.2731 8.1200 0.5681 C 0 0 0 0 0 0 2.3421 9.3468 0.5570 O 0 0 0 0 0 0 3.3615 7.3244 0.5886 N 0 0 0 0 0 0 4.7424 7.6503 0.6453 C 0 0 0 0 0 0 5.2540 8.9387 0.9358 C 0 0 0 0 0 0 6.6461 9.1523 0.9767 C 0 0 0 0 0 0 7.5329 8.0869 0.7351 C 0 0 0 0 0 0 7.0301 6.8036 0.4549 C 0 0 0 0 0 0 5.6404 6.5880 0.4132 C 0 0 0 0 0 0 5.1565 5.3495 0.1481 F 0 0 0 0 0 0 8.8693 8.2962 0.7762 F 0 0 0 0 0 0 -1.4713 -1.3350 1.1375 H 0 0 0 0 0 0 -1.1437 -0.9473 -0.5472 H 0 0 0 0 0 0 0.1876 -1.0386 0.6317 H 0 0 0 0 0 0 0.7884 0.2356 -1.2505 H 0 0 0 0 0 0 1.9423 2.0302 -2.4631 H 0 0 0 0 0 0 1.5169 4.4057 -1.9111 H 0 0 0 0 0 0 -1.2780 3.1711 1.1450 H 0 0 0 0 0 0 -3.6841 7.2531 0.5337 H 0 0 0 0 0 0 -3.9078 9.5688 1.3854 H 0 0 0 0 0 0 -1.8709 10.9068 1.8869 H 0 0 0 0 0 0 0.3446 9.9760 1.5318 H 0 0 0 0 0 0 3.1651 6.3346 0.5040 H 0 0 0 0 0 0 4.6035 9.7763 1.1348 H 0 0 0 0 0 0 7.0365 10.1354 1.1956 H 0 0 0 0 0 0 7.7099 5.9854 0.2732 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 M END > ZINC02941695 > 61.6288 > 6.7819e-05 > 1 > ZINC02941695-1582 $$$$ ZINC02941702 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.8533 -0.7309 0.4647 C 0 0 0 0 0 0 -1.0377 0.6413 0.7796 O 0 0 0 0 0 0 -0.3478 1.5772 0.0403 C 0 0 0 0 0 0 0.5727 1.2593 -0.9886 C 0 0 0 0 0 0 1.2419 2.2836 -1.6849 C 0 0 0 0 0 0 0.9985 3.6325 -1.3673 C 0 0 0 0 0 0 0.0718 3.9698 -0.3559 C 0 0 0 0 0 0 -0.5837 2.9319 0.3484 C 0 0 0 0 0 0 -0.1310 5.3414 -0.0176 N 0 0 0 0 0 0 -1.3979 5.8510 0.0376 C 0 0 0 0 0 0 -2.4107 5.2272 -0.2831 O 0 0 0 0 0 0 -1.5131 7.2738 0.5207 C 0 0 0 0 0 0 -2.7920 7.8333 0.7471 C 0 0 0 0 0 0 -2.9223 9.1433 1.2386 C 0 0 0 0 0 0 -1.7713 9.8973 1.5181 C 0 0 0 0 0 0 -0.4945 9.3494 1.2915 C 0 0 0 0 0 0 -0.3399 8.0382 0.7659 C 0 0 0 0 0 0 0.9713 7.3699 0.4919 C 0 0 0 0 0 0 1.0047 6.1163 0.1581 N 0 0 0 0 0 0 2.2737 8.1218 0.5605 C 0 0 0 0 0 0 2.3391 9.3490 0.5453 O 0 0 0 0 0 0 3.3626 7.3269 0.5805 N 0 0 0 0 0 0 4.7444 7.6505 0.6353 C 0 0 0 0 0 0 5.2602 8.9433 0.8968 C 0 0 0 0 0 0 6.6529 9.1541 0.9386 C 0 0 0 0 0 0 7.5390 8.0806 0.7258 C 0 0 0 0 0 0 7.0302 6.7922 0.4734 C 0 0 0 0 0 0 5.6395 6.5802 0.4310 C 0 0 0 0 0 0 5.1535 5.3374 0.1923 F 0 0 0 0 0 0 0.1813 -1.0398 0.6195 H 0 0 0 0 0 0 -1.4792 -1.3372 1.1194 H 0 0 0 0 0 0 -1.1462 -0.9470 -0.5637 H 0 0 0 0 0 0 0.7871 0.2370 -1.2598 H 0 0 0 0 0 0 1.9468 2.0334 -2.4643 H 0 0 0 0 0 0 1.5224 4.4077 -1.9078 H 0 0 0 0 0 0 -1.2831 3.1688 1.1369 H 0 0 0 0 0 0 -3.6821 7.2505 0.5510 H 0 0 0 0 0 0 -3.9033 9.5632 1.4117 H 0 0 0 0 0 0 -1.8648 10.9001 1.9101 H 0 0 0 0 0 0 0.3498 9.9709 1.5428 H 0 0 0 0 0 0 3.1682 6.3365 0.5041 H 0 0 0 0 0 0 4.6109 9.7871 1.0723 H 0 0 0 0 0 0 7.0392 10.1439 1.1362 H 0 0 0 0 0 0 8.6066 8.2445 0.7584 H 0 0 0 0 0 0 7.7027 5.9630 0.3124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 M END > ZINC02941702 > 68.8826 > 8.93353e-05 > 1 > ZINC02941702-1583 $$$$ ZINC02941742 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.1959 -0.3509 1.8541 C 0 0 0 0 0 0 -1.2832 1.0663 1.8356 O 0 0 0 0 0 0 -0.5476 1.7516 0.8936 C 0 0 0 0 0 0 0.3341 1.1380 -0.0301 C 0 0 0 0 0 0 1.0557 1.9205 -0.9516 C 0 0 0 0 0 0 0.9038 3.3192 -0.9651 C 0 0 0 0 0 0 0.0171 3.9474 -0.0628 C 0 0 0 0 0 0 -0.6920 3.1531 0.8692 C 0 0 0 0 0 0 -0.0910 5.3698 -0.0605 N 0 0 0 0 0 0 -1.3197 5.9612 -0.1468 C 0 0 0 0 0 0 -2.3737 5.3462 -0.3151 O 0 0 0 0 0 0 -1.3357 7.4639 -0.0321 C 0 0 0 0 0 0 -2.5736 8.1465 0.0126 C 0 0 0 0 0 0 -2.6151 9.5438 0.1540 C 0 0 0 0 0 0 -1.4159 10.2658 0.2614 C 0 0 0 0 0 0 -0.1793 9.5948 0.2142 C 0 0 0 0 0 0 -0.1126 8.1850 0.0467 C 0 0 0 0 0 0 1.1496 7.3814 -0.0162 C 0 0 0 0 0 0 1.0949 6.0852 -0.0451 N 0 0 0 0 0 0 2.5081 8.0298 -0.0733 C 0 0 0 0 0 0 2.6964 9.2279 -0.2703 O 0 0 0 0 0 0 3.5424 7.1871 0.0736 N 0 0 0 0 0 0 4.9419 7.5767 0.0279 C 0 0 0 0 0 0 5.8586 6.4056 0.3371 C 0 0 0 0 0 0 5.6135 5.5825 1.4589 C 0 0 0 0 0 0 6.4641 4.4949 1.7393 C 0 0 0 0 0 0 7.5640 4.2261 0.9035 C 0 0 0 0 0 0 7.8155 5.0466 -0.2119 C 0 0 0 0 0 0 6.9663 6.1351 -0.4945 C 0 0 0 0 0 0 8.3796 3.1804 1.1729 F 0 0 0 0 0 0 -1.8496 -0.7411 2.6340 H 0 0 0 0 0 0 -1.5199 -0.7828 0.9062 H 0 0 0 0 0 0 -0.1817 -0.6848 2.0768 H 0 0 0 0 0 0 0.4782 0.0686 -0.0495 H 0 0 0 0 0 0 1.7296 1.4455 -1.6496 H 0 0 0 0 0 0 1.4660 3.9081 -1.6755 H 0 0 0 0 0 0 -1.3622 3.6173 1.5781 H 0 0 0 0 0 0 -3.5012 7.5939 -0.0548 H 0 0 0 0 0 0 -3.5653 10.0581 0.1897 H 0 0 0 0 0 0 -1.4412 11.3394 0.3827 H 0 0 0 0 0 0 0.7022 10.2059 0.3182 H 0 0 0 0 0 0 3.3317 6.2065 0.1946 H 0 0 0 0 0 0 5.1674 7.9884 -0.9575 H 0 0 0 0 0 0 5.1273 8.3712 0.7532 H 0 0 0 0 0 0 4.7772 5.7857 2.1124 H 0 0 0 0 0 0 6.2787 3.8649 2.5967 H 0 0 0 0 0 0 8.6624 4.8369 -0.8484 H 0 0 0 0 0 0 7.1693 6.7579 -1.3539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02941742 > 61.1688 > 7.39551e-05 > 1 > ZINC02941742-1584 $$$$ ZINC02941746 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.3233 -0.3899 1.6034 C 0 0 0 0 0 0 -1.4036 1.0277 1.6079 O 0 0 0 0 0 0 -0.6009 1.7281 0.7342 C 0 0 0 0 0 0 0.3411 1.1288 -0.1380 C 0 0 0 0 0 0 1.1285 1.9259 -0.9906 C 0 0 0 0 0 0 0.9833 3.3254 -0.9859 C 0 0 0 0 0 0 0.0377 3.9394 -0.1352 C 0 0 0 0 0 0 -0.7379 3.1306 0.7286 C 0 0 0 0 0 0 -0.0664 5.3617 -0.1128 N 0 0 0 0 0 0 -1.2832 5.9590 -0.2857 C 0 0 0 0 0 0 -2.3227 5.3505 -0.5443 O 0 0 0 0 0 0 -1.3043 7.4599 -0.1497 C 0 0 0 0 0 0 -2.5394 8.1479 -0.1889 C 0 0 0 0 0 0 -2.5859 9.5430 -0.0272 C 0 0 0 0 0 0 -1.3958 10.2572 0.1858 C 0 0 0 0 0 0 -0.1618 9.5807 0.2227 C 0 0 0 0 0 0 -0.0890 8.1741 0.0343 C 0 0 0 0 0 0 1.1712 7.3674 0.0574 C 0 0 0 0 0 0 1.1171 6.0719 0.0080 N 0 0 0 0 0 0 2.5283 8.0158 0.1082 C 0 0 0 0 0 0 2.7342 9.2022 -0.1369 O 0 0 0 0 0 0 3.5392 7.1850 0.4051 N 0 0 0 0 0 0 4.9398 7.5676 0.4751 C 0 0 0 0 0 0 5.8213 6.3634 0.5135 C 0 0 0 0 0 0 5.7480 5.1211 -0.0561 C 0 0 0 0 0 0 6.9019 4.4112 0.3779 C 0 0 0 0 0 0 7.5931 5.2726 1.1817 C 0 0 0 0 0 0 6.9460 6.4662 1.2750 O 0 0 0 0 0 0 -2.0317 -0.7923 2.3274 H 0 0 0 0 0 0 -1.5816 -0.8010 0.6265 H 0 0 0 0 0 0 -0.3285 -0.7336 1.8899 H 0 0 0 0 0 0 0.4817 0.0592 -0.1693 H 0 0 0 0 0 0 1.8471 1.4613 -1.6499 H 0 0 0 0 0 0 1.5949 3.9262 -1.6434 H 0 0 0 0 0 0 -1.4545 3.5843 1.3978 H 0 0 0 0 0 0 -3.4610 7.6012 -0.3367 H 0 0 0 0 0 0 -3.5339 10.0617 -0.0560 H 0 0 0 0 0 0 -1.4263 11.3286 0.3240 H 0 0 0 0 0 0 0.7139 10.1820 0.4064 H 0 0 0 0 0 0 3.3135 6.2171 0.5843 H 0 0 0 0 0 0 5.2024 8.1833 -0.3870 H 0 0 0 0 0 0 5.0987 8.1824 1.3623 H 0 0 0 0 0 0 4.9620 4.7696 -0.7085 H 0 0 0 0 0 0 7.1916 3.3995 0.1331 H 0 0 0 0 0 0 8.5164 5.2038 1.7394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC02941746 > 56.651 > 0.000121015 > 1 > ZINC02941746-1585 $$$$ ZINC02942716 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.7983 5.0617 2.5497 C 0 0 0 0 0 0 0.1554 4.8506 1.5198 O 0 0 0 0 0 0 -0.0870 3.8494 0.6009 C 0 0 0 0 0 0 -1.3381 3.1945 0.4717 C 0 0 0 0 0 0 -1.5339 2.2088 -0.5149 C 0 0 0 0 0 0 -0.4882 1.8680 -1.3915 C 0 0 0 0 0 0 0.7585 2.5086 -1.2745 C 0 0 0 0 0 0 0.9673 3.4822 -0.2734 C 0 0 0 0 0 0 2.2319 4.1234 -0.1923 N 0 0 0 0 0 0 3.0182 3.8958 0.8987 C 0 0 0 0 0 0 2.7737 3.0544 1.7660 O 0 0 0 0 0 0 4.2710 4.7285 0.9823 C 0 0 0 0 0 0 5.0710 4.6711 2.1468 C 0 0 0 0 0 0 6.2239 5.4663 2.2614 C 0 0 0 0 0 0 6.5765 6.3319 1.2135 C 0 0 0 0 0 0 5.7875 6.3921 0.0490 C 0 0 0 0 0 0 4.6325 5.5775 -0.0998 C 0 0 0 0 0 0 3.7319 5.5679 -1.2973 C 0 0 0 0 0 0 2.6258 4.8896 -1.2752 N 0 0 0 0 0 0 4.0800 6.3081 -2.5616 C 0 0 0 0 0 0 5.1875 6.7833 -2.8027 O 0 0 0 0 0 0 3.0857 6.3905 -3.4591 N 0 0 0 0 0 0 3.1921 7.0356 -4.7573 C 0 0 0 0 0 0 1.8489 7.1016 -5.4638 C 0 0 0 0 0 0 1.7444 6.7286 -6.8209 C 0 0 0 0 0 0 0.4992 6.7865 -7.4781 C 0 0 0 0 0 0 -0.6457 7.2202 -6.7841 C 0 0 0 0 0 0 -0.5462 7.5988 -5.4324 C 0 0 0 0 0 0 0.6977 7.5417 -4.7730 C 0 0 0 0 0 0 -1.8410 7.2745 -7.4164 F 0 0 0 0 0 0 -1.7347 5.4534 2.1508 H 0 0 0 0 0 0 -0.9959 4.1443 3.1062 H 0 0 0 0 0 0 -0.4083 5.7961 3.2544 H 0 0 0 0 0 0 -2.1706 3.4385 1.1130 H 0 0 0 0 0 0 -2.4925 1.7181 -0.6033 H 0 0 0 0 0 0 -0.6413 1.1161 -2.1524 H 0 0 0 0 0 0 1.5610 2.2457 -1.9480 H 0 0 0 0 0 0 4.7937 4.0178 2.9632 H 0 0 0 0 0 0 6.8292 5.4193 3.1557 H 0 0 0 0 0 0 7.4546 6.9558 1.3010 H 0 0 0 0 0 0 6.1025 7.0883 -0.7109 H 0 0 0 0 0 0 2.2090 5.9461 -3.2247 H 0 0 0 0 0 0 3.5753 8.0505 -4.6353 H 0 0 0 0 0 0 3.9180 6.4941 -5.3665 H 0 0 0 0 0 0 2.6167 6.3941 -7.3639 H 0 0 0 0 0 0 0.4173 6.4993 -8.5160 H 0 0 0 0 0 0 -1.4271 7.9354 -4.9060 H 0 0 0 0 0 0 0.7648 7.8438 -3.7376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02942716 > 60.4867 > 0.000110772 > 1 > ZINC02942716-1586 $$$$ ZINC02942933 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.7440 -7.9296 -1.4376 C 0 0 0 0 0 0 -3.9530 -7.9769 -0.2590 O 0 0 0 0 0 0 -2.6669 -7.4862 -0.3171 C 0 0 0 0 0 0 -2.0957 -6.8869 -1.4651 C 0 0 0 0 0 0 -0.7724 -6.4117 -1.4302 C 0 0 0 0 0 0 0.0009 -6.5400 -0.2580 C 0 0 0 0 0 0 -0.5585 -7.1175 0.9074 C 0 0 0 0 0 0 -1.8937 -7.5905 0.8565 C 0 0 0 0 0 0 0.2258 -7.1656 2.0427 O 0 0 0 0 0 0 -0.2367 -7.9311 3.1454 C 0 0 0 0 0 0 1.3278 -6.0359 -0.2492 N 0 0 0 0 0 0 2.3656 -6.9192 -0.1875 C 0 0 0 0 0 0 2.2399 -8.1420 -0.2776 O 0 0 0 0 0 0 3.7327 -6.3056 -0.0321 C 0 0 0 0 0 0 4.8528 -7.1392 0.1903 C 0 0 0 0 0 0 6.1299 -6.5837 0.3787 C 0 0 0 0 0 0 6.2906 -5.1887 0.3570 C 0 0 0 0 0 0 5.1809 -4.3520 0.1321 C 0 0 0 0 0 0 3.8863 -4.8935 -0.0907 C 0 0 0 0 0 0 2.6490 -4.0867 -0.3365 C 0 0 0 0 0 0 1.4890 -4.6673 -0.3794 N 0 0 0 0 0 0 2.7091 -2.6021 -0.5675 C 0 0 0 0 0 0 3.7346 -2.0229 -0.9199 O 0 0 0 0 0 0 1.5211 -1.9787 -0.4195 N 0 0 0 0 0 0 1.1897 -0.6029 -0.5469 C 0 0 0 0 0 0 -0.1770 -0.2797 -0.6900 C 0 0 0 0 0 0 -0.5853 1.0634 -0.8052 C 0 0 0 0 0 0 0.3690 2.0959 -0.7704 C 0 0 0 0 0 0 1.7320 1.7854 -0.6166 C 0 0 0 0 0 0 2.1436 0.4432 -0.5011 C 0 0 0 0 0 0 -0.0251 3.3857 -0.8801 F 0 0 0 0 0 0 -4.2851 -8.4959 -2.2493 H 0 0 0 0 0 0 -5.7178 -8.3753 -1.2352 H 0 0 0 0 0 0 -4.9134 -6.9024 -1.7630 H 0 0 0 0 0 0 -2.6503 -6.7794 -2.3845 H 0 0 0 0 0 0 -0.3444 -5.9568 -2.3113 H 0 0 0 0 0 0 -2.3617 -8.0380 1.7191 H 0 0 0 0 0 0 -1.1280 -7.4882 3.5916 H 0 0 0 0 0 0 -0.4494 -8.9613 2.8560 H 0 0 0 0 0 0 0.5365 -7.9581 3.9130 H 0 0 0 0 0 0 4.7304 -8.2134 0.2263 H 0 0 0 0 0 0 6.9815 -7.2268 0.5512 H 0 0 0 0 0 0 7.2679 -4.7553 0.5154 H 0 0 0 0 0 0 5.3632 -3.2892 0.1441 H 0 0 0 0 0 0 0.7535 -2.6067 -0.2270 H 0 0 0 0 0 0 -0.9252 -1.0581 -0.7192 H 0 0 0 0 0 0 -1.6308 1.3073 -0.9201 H 0 0 0 0 0 0 2.4623 2.5800 -0.5850 H 0 0 0 0 0 0 3.1962 0.2423 -0.3720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02942933 > 67.9392 > 7.3494e-05 > 1 > ZINC02942933-1587 $$$$ ZINC02942944 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.7878 -1.7975 0.4614 C 0 0 0 0 0 0 3.6379 -0.3876 0.3791 O 0 0 0 0 0 0 2.3638 0.1266 0.2767 C 0 0 0 0 0 0 1.1868 -0.6584 0.2784 C 0 0 0 0 0 0 -0.0730 -0.0436 0.1682 C 0 0 0 0 0 0 -0.1800 1.3594 0.0435 C 0 0 0 0 0 0 0.9879 2.1616 0.0550 C 0 0 0 0 0 0 2.2503 1.5265 0.1670 C 0 0 0 0 0 0 0.8349 3.5302 -0.0572 O 0 0 0 0 0 0 1.9651 4.3564 0.1802 C 0 0 0 0 0 0 -1.4628 1.9741 -0.0262 N 0 0 0 0 0 0 -2.2770 1.7092 -1.0877 C 0 0 0 0 0 0 -2.0057 0.9067 -1.9832 O 0 0 0 0 0 0 -3.5828 2.4626 -1.1199 C 0 0 0 0 0 0 -4.4766 2.2649 -2.1980 C 0 0 0 0 0 0 -5.6831 2.9820 -2.2674 C 0 0 0 0 0 0 -5.9980 3.9099 -1.2617 C 0 0 0 0 0 0 -5.1151 4.1120 -0.1840 C 0 0 0 0 0 0 -3.9004 3.3817 -0.0819 C 0 0 0 0 0 0 -2.9007 3.5249 1.0228 C 0 0 0 0 0 0 -1.7962 2.8474 0.9936 N 0 0 0 0 0 0 -3.1281 4.4465 2.1886 C 0 0 0 0 0 0 -4.2455 4.8166 2.5429 O 0 0 0 0 0 0 -1.9929 4.7925 2.8288 N 0 0 0 0 0 0 -1.7738 5.6561 3.9341 C 0 0 0 0 0 0 -2.7980 6.2183 4.7344 C 0 0 0 0 0 0 -2.4690 7.0599 5.8157 C 0 0 0 0 0 0 -1.1211 7.3441 6.1083 C 0 0 0 0 0 0 -0.0998 6.7831 5.3179 C 0 0 0 0 0 0 -0.4266 5.9424 4.2374 C 0 0 0 0 0 0 0.5608 5.4047 3.4795 F 0 0 0 0 0 0 3.3056 -2.1982 1.3540 H 0 0 0 0 0 0 3.3844 -2.2939 -0.4223 H 0 0 0 0 0 0 4.8479 -2.0435 0.5217 H 0 0 0 0 0 0 1.2210 -1.7335 0.3630 H 0 0 0 0 0 0 -0.9632 -0.6554 0.1730 H 0 0 0 0 0 0 3.1655 2.0971 0.1667 H 0 0 0 0 0 0 2.7228 4.2262 -0.5934 H 0 0 0 0 0 0 1.6552 5.4012 0.1646 H 0 0 0 0 0 0 2.4068 4.1597 1.1583 H 0 0 0 0 0 0 -4.2323 1.5630 -2.9839 H 0 0 0 0 0 0 -6.3598 2.8270 -3.0959 H 0 0 0 0 0 0 -6.9191 4.4726 -1.3154 H 0 0 0 0 0 0 -5.4074 4.8476 0.5478 H 0 0 0 0 0 0 -1.1483 4.4010 2.4294 H 0 0 0 0 0 0 -3.8407 6.0168 4.5440 H 0 0 0 0 0 0 -3.2560 7.4858 6.4216 H 0 0 0 0 0 0 -0.8713 7.9893 6.9382 H 0 0 0 0 0 0 0.9361 6.9944 5.5367 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 M END > ZINC02942944 > 69.2239 > 9.75555e-05 > 1 > ZINC02942944-1588 $$$$ ZINC02943147 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.4157 -8.7974 -1.3964 C 0 0 0 0 0 0 -3.9225 -7.9478 -0.3708 O 0 0 0 0 0 0 -2.5995 -7.5687 -0.4216 C 0 0 0 0 0 0 -2.1276 -6.7621 0.6318 C 0 0 0 0 0 0 -0.7893 -6.3264 0.6647 C 0 0 0 0 0 0 0.1099 -6.7003 -0.3584 C 0 0 0 0 0 0 -0.3643 -7.4966 -1.4268 C 0 0 0 0 0 0 -1.7033 -7.9326 -1.4564 C 0 0 0 0 0 0 1.4510 -6.2128 -0.3287 N 0 0 0 0 0 0 2.4975 -7.0815 -0.4666 C 0 0 0 0 0 0 2.3754 -8.3042 -0.5569 O 0 0 0 0 0 0 3.8691 -6.4584 -0.5087 C 0 0 0 0 0 0 4.9974 -7.2701 -0.7701 C 0 0 0 0 0 0 6.2810 -6.7044 -0.8550 C 0 0 0 0 0 0 6.4412 -5.3193 -0.6901 C 0 0 0 0 0 0 5.3240 -4.5046 -0.4258 C 0 0 0 0 0 0 4.0213 -5.0596 -0.3064 C 0 0 0 0 0 0 2.7756 -4.2775 -0.0293 C 0 0 0 0 0 0 1.6168 -4.8599 -0.0776 N 0 0 0 0 0 0 2.8210 -2.8184 0.3350 C 0 0 0 0 0 0 3.8380 -2.2636 0.7455 O 0 0 0 0 0 0 1.6292 -2.1926 0.2340 N 0 0 0 0 0 0 1.2871 -0.8361 0.4831 C 0 0 0 0 0 0 -0.0817 -0.5378 0.6571 C 0 0 0 0 0 0 -0.5000 0.7868 0.8905 C 0 0 0 0 0 0 0.4462 1.8260 0.9441 C 0 0 0 0 0 0 1.8110 1.5411 0.7604 C 0 0 0 0 0 0 2.2327 0.2175 0.5267 C 0 0 0 0 0 0 0.0426 3.0981 1.1671 F 0 0 0 0 0 0 -4.3566 -8.3175 -2.3741 H 0 0 0 0 0 0 -3.8751 -9.7445 -1.4243 H 0 0 0 0 0 0 -5.4645 -9.0227 -1.2033 H 0 0 0 0 0 0 -2.8034 -6.4769 1.4248 H 0 0 0 0 0 0 -0.4553 -5.7099 1.4863 H 0 0 0 0 0 0 0.2992 -7.7840 -2.2297 H 0 0 0 0 0 0 -2.0173 -8.5458 -2.2868 H 0 0 0 0 0 0 4.8786 -8.3355 -0.9150 H 0 0 0 0 0 0 7.1384 -7.3310 -1.0570 H 0 0 0 0 0 0 7.4240 -4.8764 -0.7677 H 0 0 0 0 0 0 5.5098 -3.4472 -0.3263 H 0 0 0 0 0 0 0.8663 -2.8053 -0.0174 H 0 0 0 0 0 0 -0.8240 -1.3215 0.6201 H 0 0 0 0 0 0 -1.5470 1.0113 1.0292 H 0 0 0 0 0 0 2.5350 2.3413 0.7968 H 0 0 0 0 0 0 3.2864 0.0368 0.3779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02943147 > 65.4927 > 9.72116e-05 > 1 > ZINC02943147-1589 $$$$ ZINC02943158 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -10.0524 2.3377 -2.1884 C 0 0 0 0 0 0 -8.6195 2.6495 -1.8070 C 0 0 0 0 0 0 -8.1597 3.9816 -1.7771 C 0 0 0 0 0 0 -6.8261 4.2612 -1.4212 C 0 0 0 0 0 0 -5.9345 3.2157 -1.0998 C 0 0 0 0 0 0 -6.4054 1.8801 -1.1211 C 0 0 0 0 0 0 -7.7388 1.6002 -1.4756 C 0 0 0 0 0 0 -8.1777 0.3189 -1.4917 F 0 0 0 0 0 0 -4.6097 3.5815 -0.7332 N 0 0 0 0 0 0 -3.4877 2.8329 -0.6890 C 0 0 0 0 0 0 -3.4503 1.6583 -1.0485 O 0 0 0 0 0 0 -2.2686 3.5871 -0.2323 C 0 0 0 0 0 0 -1.0233 2.8812 0.2044 C 0 0 0 0 0 0 -0.9056 1.4784 0.3985 C 0 0 0 0 0 0 0.3089 0.9001 0.8135 C 0 0 0 0 0 0 1.4292 1.7107 1.0574 C 0 0 0 0 0 0 1.3265 3.1033 0.8999 C 0 0 0 0 0 0 0.1090 3.6929 0.4870 C 0 0 0 0 0 0 0.0104 5.1920 0.3682 C 0 0 0 0 0 0 1.0140 5.8882 0.5298 O 0 0 0 0 0 0 -1.2309 5.6880 0.0816 N 0 0 0 0 0 0 -2.3116 4.8841 -0.2454 N 0 0 0 0 0 0 -1.4411 7.0987 0.0279 C 0 0 0 0 0 0 -1.0753 7.9426 1.1024 C 0 0 0 0 0 0 -1.3296 9.3268 1.0454 C 0 0 0 0 0 0 -1.9682 9.8932 -0.0849 C 0 0 0 0 0 0 -2.3457 9.0471 -1.1454 C 0 0 0 0 0 0 -2.0911 7.6635 -1.0918 C 0 0 0 0 0 0 -2.2566 11.2326 -0.2242 O 0 0 0 0 0 0 -1.8478 12.1168 0.8092 C 0 0 0 0 0 0 -10.5602 1.8390 -1.3625 H 0 0 0 0 0 0 -10.6090 3.2410 -2.4382 H 0 0 0 0 0 0 -10.0741 1.6724 -3.0521 H 0 0 0 0 0 0 -8.8263 4.7944 -2.0263 H 0 0 0 0 0 0 -6.4940 5.2893 -1.4047 H 0 0 0 0 0 0 -5.7663 1.0500 -0.8627 H 0 0 0 0 0 0 -4.4618 4.5554 -0.5096 H 0 0 0 0 0 0 -1.7336 0.8052 0.2441 H 0 0 0 0 0 0 0.3776 -0.1704 0.9459 H 0 0 0 0 0 0 2.3625 1.2673 1.3751 H 0 0 0 0 0 0 2.1884 3.7236 1.1057 H 0 0 0 0 0 0 -0.5905 7.5335 1.9771 H 0 0 0 0 0 0 -1.0244 9.9319 1.8850 H 0 0 0 0 0 0 -2.8354 9.4683 -2.0111 H 0 0 0 0 0 0 -2.3907 7.0395 -1.9209 H 0 0 0 0 0 0 -2.1266 13.1359 0.5418 H 0 0 0 0 0 0 -2.3376 11.8786 1.7543 H 0 0 0 0 0 0 -0.7658 12.0967 0.9467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02943158 > 70.1134 > 9.40992e-05 > 1 > ZINC02943158-1590 $$$$ ZINC02943170 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.1695 12.2447 -0.4320 C 0 0 0 0 0 0 -1.6336 11.2326 -1.3133 O 0 0 0 0 0 0 -1.5106 9.9194 -0.9166 C 0 0 0 0 0 0 -1.9527 8.9362 -1.8224 C 0 0 0 0 0 0 -1.8648 7.5678 -1.5037 C 0 0 0 0 0 0 -1.3203 7.1535 -0.2676 C 0 0 0 0 0 0 -0.8920 8.1395 0.6521 C 0 0 0 0 0 0 -0.9789 9.5079 0.3300 C 0 0 0 0 0 0 -1.2778 5.7620 0.0526 N 0 0 0 0 0 0 -0.1235 5.2018 0.5246 C 0 0 0 0 0 0 0.9475 5.8022 0.6279 O 0 0 0 0 0 0 -0.2138 3.7540 0.9335 C 0 0 0 0 0 0 0.8934 3.1347 1.5587 C 0 0 0 0 0 0 0.8174 1.7987 1.9876 C 0 0 0 0 0 0 -0.3734 1.0778 1.8038 C 0 0 0 0 0 0 -1.4787 1.6853 1.1786 C 0 0 0 0 0 0 -1.4135 3.0252 0.7093 C 0 0 0 0 0 0 -2.5318 3.7564 0.0343 C 0 0 0 0 0 0 -2.4193 5.0240 -0.2196 N 0 0 0 0 0 0 -3.7928 3.0549 -0.3956 C 0 0 0 0 0 0 -3.8776 1.8330 -0.4956 O 0 0 0 0 0 0 -4.8009 3.8912 -0.7153 N 0 0 0 0 0 0 -6.1219 3.6227 -1.1626 C 0 0 0 0 0 0 -6.7210 2.3396 -1.1880 C 0 0 0 0 0 0 -8.0452 2.1860 -1.6448 C 0 0 0 0 0 0 -8.7815 3.3070 -2.0741 C 0 0 0 0 0 0 -8.1921 4.5853 -2.0435 C 0 0 0 0 0 0 -6.8696 4.7401 -1.5877 C 0 0 0 0 0 0 -6.3071 5.9731 -1.5553 F 0 0 0 0 0 0 -1.3217 13.2205 -0.8932 H 0 0 0 0 0 0 -1.7200 12.2361 0.5097 H 0 0 0 0 0 0 -0.1029 12.1389 -0.2293 H 0 0 0 0 0 0 -2.3650 9.2383 -2.7740 H 0 0 0 0 0 0 -2.2136 6.8378 -2.2194 H 0 0 0 0 0 0 -0.4873 7.8523 1.6118 H 0 0 0 0 0 0 -0.6310 10.2222 1.0599 H 0 0 0 0 0 0 1.8076 3.6903 1.7192 H 0 0 0 0 0 0 1.6670 1.3328 2.4667 H 0 0 0 0 0 0 -0.4432 0.0545 2.1445 H 0 0 0 0 0 0 -2.3692 1.0853 1.0833 H 0 0 0 0 0 0 -4.5703 4.8755 -0.6643 H 0 0 0 0 0 0 -6.1896 1.4596 -0.8602 H 0 0 0 0 0 0 -8.4949 1.2035 -1.6636 H 0 0 0 0 0 0 -9.7968 3.1870 -2.4240 H 0 0 0 0 0 0 -8.7506 5.4506 -2.3680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 M END > ZINC02943170 > 66.1877 > 6.23855e-05 > 1 > ZINC02943170-1591 $$$$ ZINC02947610 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 5.7759 1.3838 -2.3366 C 0 0 0 0 0 0 5.3555 2.2063 -1.1301 C 0 0 0 0 0 0 6.1455 3.1831 -0.6240 C 0 0 0 0 0 0 5.6546 4.0493 0.4680 C 0 0 0 0 0 0 6.4051 4.8493 1.0204 O 0 0 0 0 0 0 4.2939 3.9582 0.8163 N 0 0 0 0 0 0 3.6260 2.9865 0.2797 C 0 0 0 0 0 0 4.1014 1.9932 -0.5535 N 0 0 0 0 0 0 3.0545 1.1288 -0.9998 N 0 0 0 0 0 0 1.9255 1.6254 -0.4390 C 0 0 0 0 0 0 2.1908 2.7333 0.3709 C 0 0 0 0 0 0 1.1868 3.3943 1.0970 C 0 0 0 0 0 0 -0.1309 2.8944 0.9967 C 0 0 0 0 0 0 -0.4115 1.7623 0.1922 C 0 0 0 0 0 0 0.6172 1.1130 -0.5292 C 0 0 0 0 0 0 3.3226 -0.3188 -1.0466 C 0 0 0 0 0 0 3.2717 -1.0994 0.2759 C 0 0 0 0 0 0 2.8674 -2.2589 0.2691 O 0 0 0 0 0 0 3.6718 -0.4450 1.3763 N 0 0 0 0 0 0 3.7484 -0.8997 2.7185 C 0 0 0 0 0 0 2.9490 -1.9484 3.2338 C 0 0 0 0 0 0 3.0624 -2.3281 4.5856 C 0 0 0 0 0 0 3.9662 -1.6609 5.4342 C 0 0 0 0 0 0 4.7554 -0.6101 4.9294 C 0 0 0 0 0 0 4.6453 -0.2288 3.5786 C 0 0 0 0 0 0 5.7266 1.1948 2.9181 Br 0 0 0 0 0 0 4.9229 1.0842 -2.9452 H 0 0 0 0 0 0 6.4302 1.9701 -2.9823 H 0 0 0 0 0 0 6.3249 0.4963 -2.0220 H 0 0 0 0 0 0 7.1204 3.3747 -1.0469 H 0 0 0 0 0 0 1.4237 4.2510 1.7115 H 0 0 0 0 0 0 -0.9293 3.3768 1.5428 H 0 0 0 0 0 0 -1.4229 1.3866 0.1324 H 0 0 0 0 0 0 0.4014 0.2434 -1.1325 H 0 0 0 0 0 0 2.5957 -0.7674 -1.7249 H 0 0 0 0 0 0 4.2892 -0.5369 -1.4911 H 0 0 0 0 0 0 4.0614 0.4716 1.2079 H 0 0 0 0 0 0 2.2380 -2.4691 2.6094 H 0 0 0 0 0 0 2.4511 -3.1321 4.9703 H 0 0 0 0 0 0 4.0521 -1.9528 6.4711 H 0 0 0 0 0 0 5.4482 -0.0929 5.5766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC02947610 > 28.3366 > 0.000105884 > 1 > ZINC02947610-1592 $$$$ ZINC02947617 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.2988 -0.5957 3.1348 C 0 0 0 0 0 0 3.3156 -1.7514 3.2115 C 0 0 0 0 0 0 3.3026 -2.5560 4.3706 C 0 0 0 0 0 0 2.4042 -3.6328 4.4811 C 0 0 0 0 0 0 1.5078 -3.9081 3.4341 C 0 0 0 0 0 0 1.5132 -3.1103 2.2749 C 0 0 0 0 0 0 2.4224 -2.0311 2.1459 C 0 0 0 0 0 0 2.4461 -1.1816 1.0041 N 0 0 0 0 0 0 2.0374 -1.4250 -0.2532 C 0 0 0 0 0 0 1.5591 -2.4914 -0.6286 O 0 0 0 0 0 0 2.1930 -0.2906 -1.2806 C 0 0 0 0 0 0 2.4669 1.0745 -0.7975 N 0 0 0 0 0 0 1.6247 1.7256 0.0403 C 0 0 0 0 0 0 0.2173 1.7398 0.0146 C 0 0 0 0 0 0 -0.4670 2.4447 1.0319 C 0 0 0 0 0 0 0.2457 3.1114 2.0591 C 0 0 0 0 0 0 1.6579 3.0814 2.0888 C 0 0 0 0 0 0 2.3150 2.3770 1.0671 C 0 0 0 0 0 0 3.7373 2.1397 0.8340 C 0 0 0 0 0 0 3.7759 1.3604 -0.3034 N 0 0 0 0 0 0 4.9981 1.2855 -0.9745 C 0 0 0 0 0 0 6.1151 1.7046 -0.3332 C 0 0 0 0 0 0 6.0229 2.2877 1.0215 C 0 0 0 0 0 0 7.0362 2.5376 1.6685 O 0 0 0 0 0 0 4.7409 2.5787 1.5255 N 0 0 0 0 0 0 5.0359 0.8029 -2.4144 C 0 0 0 0 0 0 0.3953 -5.2187 3.5778 Cl 0 0 0 0 0 0 3.7731 0.3534 3.2390 H 0 0 0 0 0 0 5.0417 -0.6523 3.9308 H 0 0 0 0 0 0 4.8372 -0.5998 2.1866 H 0 0 0 0 0 0 3.9822 -2.3519 5.1854 H 0 0 0 0 0 0 2.3971 -4.2462 5.3702 H 0 0 0 0 0 0 0.8004 -3.3420 1.4983 H 0 0 0 0 0 0 2.8914 -0.2869 1.1271 H 0 0 0 0 0 0 1.2692 -0.2555 -1.8591 H 0 0 0 0 0 0 2.9435 -0.6227 -1.9916 H 0 0 0 0 0 0 -0.3308 1.2252 -0.7609 H 0 0 0 0 0 0 -1.5474 2.4709 1.0277 H 0 0 0 0 0 0 -0.2950 3.6431 2.8296 H 0 0 0 0 0 0 2.2189 3.5767 2.8684 H 0 0 0 0 0 0 7.0764 1.6662 -0.8242 H 0 0 0 0 0 0 4.1177 1.0449 -2.9495 H 0 0 0 0 0 0 5.8494 1.2884 -2.9540 H 0 0 0 0 0 0 5.2044 -0.2734 -2.4538 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 25 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02947617 > 30.2963 > 0.000124488 > 1 > ZINC02947617-1593 $$$$ ZINC02947823 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.2989 1.0896 -0.9175 C 0 0 0 0 0 0 3.6568 2.0956 0.1648 C 0 0 0 0 0 0 5.0090 2.4645 0.3276 C 0 0 0 0 0 0 5.3794 3.3980 1.3123 C 0 0 0 0 0 0 4.3978 3.9727 2.1378 C 0 0 0 0 0 0 3.0466 3.6113 1.9823 C 0 0 0 0 0 0 2.6614 2.6643 1.0005 C 0 0 0 0 0 0 1.3106 2.2708 0.7839 N 0 0 0 0 0 0 0.2101 2.4581 1.5330 C 0 0 0 0 0 0 0.1999 3.0352 2.6176 O 0 0 0 0 0 0 -1.1044 1.8779 0.9593 C 0 0 1 0 0 0 -1.0720 0.8549 1.3271 H 0 0 0 0 0 0 -2.3574 2.5035 1.6036 C 0 0 0 0 0 0 -1.2275 1.8368 -0.5130 N 0 0 0 0 0 0 -0.8640 2.8509 -1.3411 C 0 0 0 0 0 0 -1.0513 4.2364 -1.1673 C 0 0 0 0 0 0 -0.5257 5.1178 -2.1400 C 0 0 0 0 0 0 0.1831 4.6230 -3.2618 C 0 0 0 0 0 0 0.3815 3.2347 -3.4274 C 0 0 0 0 0 0 -0.1500 2.3795 -2.4485 C 0 0 0 0 0 0 -0.0964 0.9256 -2.3302 C 0 0 0 0 0 0 -0.7844 0.6484 -1.1690 N 0 0 0 0 0 0 -1.2418 -0.6616 -1.0069 C 0 0 0 0 0 0 -0.7270 -1.6288 -1.8031 C 0 0 0 0 0 0 0.2467 -1.2836 -2.8600 C 0 0 0 0 0 0 0.8324 -2.1624 -3.4867 O 0 0 0 0 0 0 0.4461 0.0801 -3.1483 N 0 0 0 0 0 0 -2.3405 -0.9570 0.0014 C 0 0 0 0 0 0 4.8525 5.1272 3.3362 Cl 0 0 0 0 0 0 2.7789 1.5863 -1.7366 H 0 0 0 0 0 0 4.1905 0.6167 -1.3303 H 0 0 0 0 0 0 2.6621 0.2963 -0.5248 H 0 0 0 0 0 0 5.7730 2.0349 -0.3040 H 0 0 0 0 0 0 6.4154 3.6785 1.4337 H 0 0 0 0 0 0 2.3253 4.0862 2.6286 H 0 0 0 0 0 0 1.1410 1.7404 -0.0550 H 0 0 0 0 0 0 -2.3514 2.3636 2.6855 H 0 0 0 0 0 0 -2.4214 3.5749 1.4228 H 0 0 0 0 0 0 -3.2711 2.0462 1.2255 H 0 0 0 0 0 0 -1.5779 4.6294 -0.3119 H 0 0 0 0 0 0 -0.6625 6.1833 -2.0219 H 0 0 0 0 0 0 0.5793 5.3126 -3.9940 H 0 0 0 0 0 0 0.9247 2.8374 -4.2729 H 0 0 0 0 0 0 -1.0611 -2.6517 -1.7096 H 0 0 0 0 0 0 -2.9624 -0.0858 0.2016 H 0 0 0 0 0 0 -3.0030 -1.7329 -0.3828 H 0 0 0 0 0 0 -1.9152 -1.3142 0.9393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 27 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02947823 > 11_R_14_9_13_12 > 29.0418 > 9.44799e-05 > 1 > 11_R_14_9_13_12 > 11_R_14_9_13_12 > ZINC02947823-1594 $$$$ ZINC02947825 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.2748 2.6427 1.1419 C 0 0 0 0 0 0 0.5365 2.2312 -0.0765 C 0 0 0 0 0 0 1.7747 2.8652 -0.3126 C 0 0 0 0 0 0 2.5508 2.5180 -1.4330 C 0 0 0 0 0 0 2.0903 1.5372 -2.3279 C 0 0 0 0 0 0 0.8562 0.8999 -2.1009 C 0 0 0 0 0 0 0.0692 1.2334 -0.9701 C 0 0 0 0 0 0 -1.1938 0.6369 -0.6955 N 0 0 0 0 0 0 -1.7806 -0.4559 -1.2141 C 0 0 0 0 0 0 -1.2708 -1.1771 -2.0681 O 0 0 0 0 0 0 -3.1830 -0.7979 -0.6574 C 0 0 2 0 0 0 -2.9328 -1.3922 0.2184 H 0 0 0 0 0 0 -3.9710 -1.7466 -1.5825 C 0 0 0 0 0 0 -4.0219 0.3382 -0.2216 N 0 0 0 0 0 0 -4.1583 1.4999 -0.9132 C 0 0 0 0 0 0 -4.2865 1.6836 -2.3042 C 0 0 0 0 0 0 -4.3496 3.0026 -2.8098 C 0 0 0 0 0 0 -4.2760 4.1183 -1.9407 C 0 0 0 0 0 0 -4.1340 3.9324 -0.5480 C 0 0 0 0 0 0 -4.0740 2.6134 -0.0699 C 0 0 0 0 0 0 -3.9134 2.1043 1.2888 C 0 0 0 0 0 0 -3.9200 0.7338 1.1467 N 0 0 0 0 0 0 -4.1856 -0.0159 2.2952 C 0 0 0 0 0 0 -4.0998 0.5961 3.5003 C 0 0 0 0 0 0 -3.7964 2.0403 3.5825 C 0 0 0 0 0 0 -3.5681 2.5741 4.6646 O 0 0 0 0 0 0 -3.8191 2.7844 2.3874 N 0 0 0 0 0 0 -4.6234 -1.4659 2.1642 C 0 0 0 0 0 0 3.0375 1.1221 -3.7086 Cl 0 0 0 0 0 0 -0.6004 1.7722 1.7123 H 0 0 0 0 0 0 0.3097 3.2718 1.8138 H 0 0 0 0 0 0 -1.1523 3.2120 0.8355 H 0 0 0 0 0 0 2.1380 3.6251 0.3641 H 0 0 0 0 0 0 3.4980 3.0059 -1.6109 H 0 0 0 0 0 0 0.5356 0.1623 -2.8198 H 0 0 0 0 0 0 -1.7386 1.0832 0.0241 H 0 0 0 0 0 0 -4.9334 -2.0176 -1.1499 H 0 0 0 0 0 0 -4.1572 -1.3065 -2.5604 H 0 0 0 0 0 0 -3.4212 -2.6737 -1.7507 H 0 0 0 0 0 0 -4.3312 0.8443 -2.9802 H 0 0 0 0 0 0 -4.4497 3.1603 -3.8742 H 0 0 0 0 0 0 -4.3240 5.1193 -2.3460 H 0 0 0 0 0 0 -4.0699 4.7703 0.1313 H 0 0 0 0 0 0 -4.3037 0.0490 4.4090 H 0 0 0 0 0 0 -5.0953 -1.6697 1.2042 H 0 0 0 0 0 0 -3.7740 -2.1367 2.2932 H 0 0 0 0 0 0 -5.3593 -1.7059 2.9320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 27 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02947825 > 11_S_14_9_13_12 > 29.0418 > 9.90643e-05 > 1 > 11_S_14_9_13_12 > 11_S_14_9_13_12 > ZINC02947825-1595 $$$$ ZINC02947855 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.2485 -0.6796 -1.7607 C 0 0 0 0 0 0 2.7638 0.0556 -0.5214 C 0 0 0 0 0 0 2.1407 -0.5908 0.4926 C 0 0 0 0 0 0 1.5716 0.1710 1.6241 C 0 0 0 0 0 0 1.1325 -0.4084 2.6139 O 0 0 0 0 0 0 1.5118 1.5730 1.5074 N 0 0 0 0 0 0 2.1343 2.0928 0.4973 C 0 0 0 0 0 0 2.9084 1.4427 -0.4395 N 0 0 0 0 0 0 3.4391 2.3422 -1.4137 N 0 0 0 0 0 0 2.9048 3.5520 -1.1002 C 0 0 0 0 0 0 2.1315 3.4868 0.0644 C 0 0 0 0 0 0 1.5157 4.6155 0.6295 C 0 0 0 0 0 0 1.7087 5.8578 -0.0137 C 0 0 0 0 0 0 2.5017 5.9444 -1.1838 C 0 0 0 0 0 0 3.1112 4.7933 -1.7340 C 0 0 0 0 0 0 4.8463 2.1380 -1.8174 C 0 0 1 0 0 0 5.1172 1.1063 -1.6038 H 0 0 0 0 0 0 5.0160 2.2995 -3.3411 C 0 0 0 0 0 0 5.9107 2.9221 -1.0142 C 0 0 0 0 0 0 6.9096 3.3612 -1.5797 O 0 0 0 0 0 0 5.6454 3.0873 0.2929 N 0 0 0 0 0 0 6.3621 3.7969 1.2911 C 0 0 0 0 0 0 5.6641 4.1149 2.4763 C 0 0 0 0 0 0 6.3084 4.8078 3.5196 C 0 0 0 0 0 0 7.6577 5.1824 3.3891 C 0 0 0 0 0 0 8.3644 4.8610 2.2163 C 0 0 0 0 0 0 7.7235 4.1681 1.1706 C 0 0 0 0 0 0 8.2754 5.8478 4.3923 F 0 0 0 0 0 0 3.2680 -0.0379 -2.6401 H 0 0 0 0 0 0 4.2444 -1.0914 -1.5977 H 0 0 0 0 0 0 2.5775 -1.5073 -1.9917 H 0 0 0 0 0 0 2.0077 -1.6621 0.4605 H 0 0 0 0 0 0 0.9190 4.5288 1.5263 H 0 0 0 0 0 0 1.2516 6.7490 0.3930 H 0 0 0 0 0 0 2.6483 6.9034 -1.6601 H 0 0 0 0 0 0 3.7240 4.8777 -2.6177 H 0 0 0 0 0 0 6.0096 1.9806 -3.6590 H 0 0 0 0 0 0 4.2934 1.6964 -3.8897 H 0 0 0 0 0 0 4.8970 3.3332 -3.6606 H 0 0 0 0 0 0 4.7571 2.7030 0.5734 H 0 0 0 0 0 0 4.6266 3.8372 2.5956 H 0 0 0 0 0 0 5.7709 5.0542 4.4231 H 0 0 0 0 0 0 9.4016 5.1456 2.1212 H 0 0 0 0 0 0 8.2999 3.9284 0.2898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02947855 > 16_S_9_19_18_17 > 28.8097 > 0.000119325 > 1 > 16_S_9_19_18_17 > 16_S_9_19_18_17 > ZINC02947855-1596 $$$$ ZINC02947857 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.0197 -7.4811 0.7118 C 0 0 0 0 0 0 3.0011 -6.4782 1.2967 C 0 0 0 0 0 0 3.3977 -6.5404 2.5902 C 0 0 0 0 0 0 4.4462 -5.6281 3.0931 C 0 0 0 0 0 0 4.7128 -5.5769 4.2908 O 0 0 0 0 0 0 5.1531 -4.8576 2.1501 N 0 0 0 0 0 0 4.6968 -4.8719 0.9379 C 0 0 0 0 0 0 3.5589 -5.4963 0.4743 N 0 0 0 0 0 0 3.3705 -5.2955 -0.9271 N 0 0 0 0 0 0 4.4659 -4.5996 -1.3309 C 0 0 0 0 0 0 5.2972 -4.2771 -0.2523 C 0 0 0 0 0 0 6.4663 -3.5128 -0.3984 C 0 0 0 0 0 0 6.7896 -3.0513 -1.6932 C 0 0 0 0 0 0 5.9507 -3.3545 -2.7932 C 0 0 0 0 0 0 4.7788 -4.1265 -2.6207 C 0 0 0 0 0 0 1.9937 -5.0106 -1.3837 C 0 0 2 0 0 0 1.3001 -5.3907 -0.6367 H 0 0 0 0 0 0 1.6668 -5.7825 -2.6774 C 0 0 0 0 0 0 1.5930 -3.5188 -1.4640 C 0 0 0 0 0 0 0.8497 -3.1277 -2.3612 O 0 0 0 0 0 0 2.1227 -2.7242 -0.5183 N 0 0 0 0 0 0 2.0181 -1.3209 -0.3361 C 0 0 0 0 0 0 2.9727 -0.7118 0.5070 C 0 0 0 0 0 0 2.9299 0.6752 0.7480 C 0 0 0 0 0 0 1.9282 1.4634 0.1535 C 0 0 0 0 0 0 0.9666 0.8640 -0.6796 C 0 0 0 0 0 0 1.0060 -0.5229 -0.9232 C 0 0 0 0 0 0 1.8882 2.7957 0.3862 F 0 0 0 0 0 0 2.1625 -7.6226 -0.3582 H 0 0 0 0 0 0 2.1585 -8.4569 1.1781 H 0 0 0 0 0 0 0.9928 -7.1653 0.8956 H 0 0 0 0 0 0 2.9904 -7.2894 3.2533 H 0 0 0 0 0 0 7.0899 -3.2878 0.4550 H 0 0 0 0 0 0 7.6810 -2.4587 -1.8445 H 0 0 0 0 0 0 6.2057 -2.9868 -3.7770 H 0 0 0 0 0 0 4.1424 -4.3372 -3.4659 H 0 0 0 0 0 0 2.2127 -5.3957 -3.5359 H 0 0 0 0 0 0 1.9042 -6.8414 -2.5817 H 0 0 0 0 0 0 0.6049 -5.7106 -2.9169 H 0 0 0 0 0 0 2.7488 -3.2071 0.1064 H 0 0 0 0 0 0 3.7511 -1.2996 0.9721 H 0 0 0 0 0 0 3.6642 1.1395 1.3892 H 0 0 0 0 0 0 0.1959 1.4710 -1.1305 H 0 0 0 0 0 0 0.2454 -0.9504 -1.5589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02947857 > 16_R_9_19_18_17 > 28.8097 > 0.000134946 > 1 > 16_R_9_19_18_17 > 16_R_9_19_18_17 > ZINC02947857-1597 $$$$ ZINC02947881 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.7806 1.1980 -4.2723 C 0 0 0 0 0 0 5.8129 2.2929 -4.4885 C 0 0 0 0 0 0 6.3240 2.4953 -5.7880 C 0 0 0 0 0 0 7.2755 3.5017 -6.0317 C 0 0 0 0 0 0 7.7182 4.3155 -4.9747 C 0 0 0 0 0 0 7.2130 4.1225 -3.6755 C 0 0 0 0 0 0 6.2605 3.1063 -3.4158 C 0 0 0 0 0 0 5.7028 2.8699 -2.1283 N 0 0 0 0 0 0 6.0480 3.3395 -0.9166 C 0 0 0 0 0 0 6.9815 4.1110 -0.7078 O 0 0 0 0 0 0 5.1891 2.8388 0.2689 C 0 0 1 0 0 0 5.6798 1.8997 0.5140 H 0 0 0 0 0 0 5.3423 3.7205 1.5243 C 0 0 0 0 0 0 3.7655 2.5580 -0.0118 N 0 0 0 0 0 0 2.9598 3.3557 -0.7606 C 0 0 0 0 0 0 2.8935 4.7629 -0.7833 C 0 0 0 0 0 0 2.0141 5.3844 -1.6996 C 0 0 0 0 0 0 1.2220 4.6125 -2.5842 C 0 0 0 0 0 0 1.2998 3.2026 -2.5693 C 0 0 0 0 0 0 2.1801 2.6086 -1.6504 C 0 0 0 0 0 0 2.4932 1.2031 -1.4106 C 0 0 0 0 0 0 3.4277 1.2253 -0.3981 N 0 0 0 0 0 0 3.6136 0.0360 0.3111 C 0 0 0 0 0 0 3.1324 -1.1141 -0.2181 C 0 0 0 0 0 0 2.3710 -1.0900 -1.4846 C 0 0 0 0 0 0 2.0589 -2.1343 -2.0503 O 0 0 0 0 0 0 1.9828 0.1643 -1.9927 N 0 0 0 0 0 0 4.2853 0.0681 1.6746 C 0 0 0 0 0 0 3.8009 1.6369 -4.0841 H 0 0 0 0 0 0 4.6931 0.5568 -5.1497 H 0 0 0 0 0 0 5.0509 0.5615 -3.4293 H 0 0 0 0 0 0 5.9875 1.8790 -6.6091 H 0 0 0 0 0 0 7.6632 3.6513 -7.0291 H 0 0 0 0 0 0 8.4456 5.0928 -5.1576 H 0 0 0 0 0 0 7.5726 4.7770 -2.8968 H 0 0 0 0 0 0 4.9304 2.2249 -2.1053 H 0 0 0 0 0 0 6.3854 3.7738 1.8392 H 0 0 0 0 0 0 5.0103 4.7425 1.3513 H 0 0 0 0 0 0 4.7730 3.3228 2.3637 H 0 0 0 0 0 0 3.5006 5.3645 -0.1253 H 0 0 0 0 0 0 1.9510 6.4628 -1.7288 H 0 0 0 0 0 0 0.5574 5.1056 -3.2797 H 0 0 0 0 0 0 0.7093 2.5958 -3.2407 H 0 0 0 0 0 0 3.2534 -2.0513 0.3049 H 0 0 0 0 0 0 5.3452 -0.1704 1.5863 H 0 0 0 0 0 0 4.1771 1.0342 2.1650 H 0 0 0 0 0 0 3.8297 -0.6706 2.3344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 27 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02947881 > 11_R_14_9_13_12 > 28.5695 > 9.57894e-05 > 1 > 11_R_14_9_13_12 > 11_R_14_9_13_12 > ZINC02947881-1598 $$$$ ZINC02947885 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.7468 1.0383 -3.2391 C 0 0 0 0 0 0 0.8790 2.2616 -2.3462 C 0 0 0 0 0 0 0.8483 3.5184 -2.8501 C 0 0 0 0 0 0 1.1078 4.6794 -1.9731 C 0 0 0 0 0 0 0.9384 5.8253 -2.3807 O 0 0 0 0 0 0 1.5929 4.4260 -0.6758 N 0 0 0 0 0 0 1.5892 3.1888 -0.2921 C 0 0 0 0 0 0 1.0985 2.0982 -0.9764 N 0 0 0 0 0 0 1.2512 0.8872 -0.2351 N 0 0 0 0 0 0 1.9252 1.2478 0.8886 C 0 0 0 0 0 0 2.1362 2.6303 0.9405 C 0 0 0 0 0 0 2.7600 3.2617 2.0287 C 0 0 0 0 0 0 3.1736 2.4500 3.1076 C 0 0 0 0 0 0 2.9547 1.0512 3.0783 C 0 0 0 0 0 0 2.3233 0.4387 1.9712 C 0 0 0 0 0 0 0.1162 -0.0599 -0.2575 C 0 0 1 0 0 0 -0.4711 0.1338 -1.1522 H 0 0 0 0 0 0 0.6084 -1.5137 -0.4004 C 0 0 0 0 0 0 -0.9465 0.1002 0.8555 C 0 0 0 0 0 0 -1.5683 -0.8823 1.2529 O 0 0 0 0 0 0 -1.1296 1.3513 1.3120 N 0 0 0 0 0 0 -1.9904 1.8604 2.3253 C 0 0 0 0 0 0 -2.6157 1.0253 3.2833 C 0 0 0 0 0 0 -3.4290 1.5746 4.2897 C 0 0 0 0 0 0 -3.6162 2.9649 4.3595 C 0 0 0 0 0 0 -2.9955 3.8113 3.4235 C 0 0 0 0 0 0 -2.1849 3.2668 2.3946 C 0 0 0 0 0 0 -1.5180 4.1914 1.3788 C 0 0 0 0 0 0 -3.2407 5.5157 3.5794 Cl 0 0 0 0 0 0 1.2442 0.1650 -2.8200 H 0 0 0 0 0 0 -0.3029 0.8013 -3.4125 H 0 0 0 0 0 0 1.2113 1.2290 -4.2069 H 0 0 0 0 0 0 0.6863 3.6825 -3.9054 H 0 0 0 0 0 0 2.9109 4.3318 2.0348 H 0 0 0 0 0 0 3.6555 2.9010 3.9637 H 0 0 0 0 0 0 3.2685 0.4439 3.9153 H 0 0 0 0 0 0 2.1513 -0.6261 1.9700 H 0 0 0 0 0 0 1.3164 -1.6159 -1.2222 H 0 0 0 0 0 0 1.0935 -1.8747 0.5045 H 0 0 0 0 0 0 -0.2233 -2.1890 -0.6062 H 0 0 0 0 0 0 -0.5676 2.0370 0.8344 H 0 0 0 0 0 0 -2.4797 -0.0455 3.2776 H 0 0 0 0 0 0 -3.9017 0.9270 5.0136 H 0 0 0 0 0 0 -4.2338 3.3878 5.1385 H 0 0 0 0 0 0 -1.4742 3.7422 0.3871 H 0 0 0 0 0 0 -2.0594 5.1282 1.2554 H 0 0 0 0 0 0 -0.5037 4.4304 1.6988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02947885 > 16_S_9_19_18_17 > 31.4607 > 0.000119802 > 1 > 16_S_9_19_18_17 > 16_S_9_19_18_17 > ZINC02947885-1599 $$$$ ZINC02947886 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.2034 -1.1232 -0.3889 C 0 0 0 0 0 0 -1.1069 -0.6434 -1.3264 C 0 0 0 0 0 0 -0.5315 -1.4698 -2.2320 C 0 0 0 0 0 0 0.4387 -0.9401 -3.2131 C 0 0 0 0 0 0 1.0760 -1.6984 -3.9390 O 0 0 0 0 0 0 0.5738 0.4578 -3.3131 N 0 0 0 0 0 0 -0.0232 1.1596 -2.4026 C 0 0 0 0 0 0 -0.7154 0.6973 -1.3045 N 0 0 0 0 0 0 -1.2290 1.7644 -0.5066 N 0 0 0 0 0 0 -0.9073 2.8961 -1.1870 C 0 0 0 0 0 0 -0.1482 2.6118 -2.3280 C 0 0 0 0 0 0 0.3586 3.6145 -3.1704 C 0 0 0 0 0 0 0.0874 4.9571 -2.8272 C 0 0 0 0 0 0 -0.6665 5.2632 -1.6681 C 0 0 0 0 0 0 -1.1654 4.2356 -0.8347 C 0 0 0 0 0 0 -1.1217 1.6160 0.9605 C 0 0 2 0 0 0 -1.0444 0.5557 1.1904 H 0 0 0 0 0 0 -2.4085 2.0922 1.6628 C 0 0 0 0 0 0 0.1589 2.1748 1.6251 C 0 0 0 0 0 0 0.1157 2.5927 2.7799 O 0 0 0 0 0 0 1.2693 2.1467 0.8679 N 0 0 0 0 0 0 2.5961 2.5871 1.1372 C 0 0 0 0 0 0 2.9063 3.4574 2.2108 C 0 0 0 0 0 0 4.2254 3.8969 2.4180 C 0 0 0 0 0 0 5.2474 3.4837 1.5475 C 0 0 0 0 0 0 4.9573 2.6280 0.4698 C 0 0 0 0 0 0 3.6326 2.1662 0.2601 C 0 0 0 0 0 0 3.3258 1.2334 -0.9091 C 0 0 0 0 0 0 6.2524 2.1782 -0.5836 Cl 0 0 0 0 0 0 -2.8701 -0.3173 -0.0859 H 0 0 0 0 0 0 -2.8215 -1.8706 -0.8870 H 0 0 0 0 0 0 -1.7735 -1.5833 0.5009 H 0 0 0 0 0 0 -0.8137 -2.5112 -2.2813 H 0 0 0 0 0 0 0.9382 3.3600 -4.0463 H 0 0 0 0 0 0 0.4630 5.7563 -3.4508 H 0 0 0 0 0 0 -0.8584 6.2957 -1.4131 H 0 0 0 0 0 0 -1.7261 4.4854 0.0521 H 0 0 0 0 0 0 -2.5219 3.1740 1.6245 H 0 0 0 0 0 0 -3.2959 1.6474 1.2136 H 0 0 0 0 0 0 -2.4054 1.8101 2.7166 H 0 0 0 0 0 0 1.1267 1.7236 -0.0347 H 0 0 0 0 0 0 2.1465 3.8153 2.8889 H 0 0 0 0 0 0 4.4495 4.5593 3.2413 H 0 0 0 0 0 0 6.2594 3.8289 1.7012 H 0 0 0 0 0 0 2.9871 1.8102 -1.7700 H 0 0 0 0 0 0 4.1964 0.6552 -1.2155 H 0 0 0 0 0 0 2.5591 0.5020 -0.6558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02947886 > 16_R_9_19_18_17 > 31.4607 > 0.000163166 > 1 > 16_R_9_19_18_17 > 16_R_9_19_18_17 > ZINC02947886-1600 $$$$ ZINC02947909 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.9511 -0.9147 -0.9829 C 0 0 0 0 0 0 -4.5569 -0.3747 -0.7380 C 0 0 0 0 0 0 -4.1115 -0.1344 0.5768 C 0 0 0 0 0 0 -2.8172 0.3703 0.8077 C 0 0 0 0 0 0 -1.9528 0.6479 -0.2793 C 0 0 0 0 0 0 -2.4039 0.3998 -1.5956 C 0 0 0 0 0 0 -3.6984 -0.1053 -1.8224 C 0 0 0 0 0 0 -1.3746 0.7159 -2.9489 Cl 0 0 0 0 0 0 -0.6285 1.1435 -0.1366 N 0 0 0 0 0 0 0.0116 1.6393 0.9338 C 0 0 0 0 0 0 -0.4941 1.7655 2.0468 O 0 0 0 0 0 0 1.4802 2.0621 0.6984 C 0 0 1 0 0 0 1.3615 3.0378 0.2328 H 0 0 0 0 0 0 2.2391 2.3201 2.0158 C 0 0 0 0 0 0 2.2708 1.2050 -0.2088 N 0 0 0 0 0 0 2.2269 -0.1531 -0.2086 C 0 0 0 0 0 0 2.1540 -1.0283 0.8934 C 0 0 0 0 0 0 2.0542 -2.4175 0.6497 C 0 0 0 0 0 0 2.0183 -2.9220 -0.6732 C 0 0 0 0 0 0 2.0785 -2.0422 -1.7762 C 0 0 0 0 0 0 2.1779 -0.6673 -1.5086 C 0 0 0 0 0 0 2.2438 0.4724 -2.4179 C 0 0 0 0 0 0 2.3140 1.5733 -1.5897 N 0 0 0 0 0 0 2.7873 2.7574 -2.1619 C 0 0 0 0 0 0 2.8427 2.8481 -3.5121 C 0 0 0 0 0 0 2.4771 1.6893 -4.3527 C 0 0 0 0 0 0 2.3893 1.8013 -5.5727 O 0 0 0 0 0 0 2.2845 0.4509 -3.7128 N 0 0 0 0 0 0 3.2824 3.8828 -1.2679 C 0 0 0 0 0 0 -6.2652 -1.5657 -0.1664 H 0 0 0 0 0 0 -6.6645 -0.0939 -1.0611 H 0 0 0 0 0 0 -5.9904 -1.4931 -1.9066 H 0 0 0 0 0 0 -4.7588 -0.3369 1.4184 H 0 0 0 0 0 0 -2.5116 0.5300 1.8302 H 0 0 0 0 0 0 -4.0265 -0.2841 -2.8359 H 0 0 0 0 0 0 -0.0860 1.1483 -0.9882 H 0 0 0 0 0 0 1.7366 3.0822 2.6131 H 0 0 0 0 0 0 2.3064 1.4254 2.6321 H 0 0 0 0 0 0 3.2533 2.6723 1.8314 H 0 0 0 0 0 0 2.1663 -0.6571 1.9062 H 0 0 0 0 0 0 1.9989 -3.1017 1.4842 H 0 0 0 0 0 0 1.9392 -3.9869 -0.8409 H 0 0 0 0 0 0 2.0454 -2.4048 -2.7937 H 0 0 0 0 0 0 3.2057 3.7473 -3.9873 H 0 0 0 0 0 0 2.4900 4.6099 -1.0906 H 0 0 0 0 0 0 3.6522 3.5161 -0.3121 H 0 0 0 0 0 0 4.1131 4.4031 -1.7453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 28 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02947909 > 12_R_15_10_14_13 > 27.6634 > 0.000101209 > 1 > 12_R_15_10_14_13 > 12_R_15_10_14_13 > ZINC02947909-1601 $$$$ ZINC02947911 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 7.2407 4.4994 1.6383 C 0 0 0 0 0 0 5.9231 3.8345 1.2957 C 0 0 0 0 0 0 5.4033 3.9242 -0.0106 C 0 0 0 0 0 0 4.1803 3.3048 -0.3330 C 0 0 0 0 0 0 3.4640 2.5800 0.6505 C 0 0 0 0 0 0 3.9885 2.4980 1.9604 C 0 0 0 0 0 0 5.2113 3.1191 2.2791 C 0 0 0 0 0 0 3.1387 1.6310 3.1920 Cl 0 0 0 0 0 0 2.2180 1.9381 0.4160 N 0 0 0 0 0 0 1.5646 1.6830 -0.7283 C 0 0 0 0 0 0 1.9834 1.9767 -1.8458 O 0 0 0 0 0 0 0.1989 0.9742 -0.5751 C 0 0 2 0 0 0 0.4979 -0.0622 -0.4356 H 0 0 0 0 0 0 -0.6275 0.9964 -1.8768 C 0 0 0 0 0 0 -0.6243 1.3823 0.5818 N 0 0 0 0 0 0 -0.7774 2.6675 0.9954 C 0 0 0 0 0 0 -0.9290 3.8290 0.2122 C 0 0 0 0 0 0 -1.0100 5.0806 0.8653 C 0 0 0 0 0 0 -0.9312 5.1698 2.2765 C 0 0 0 0 0 0 -0.7664 4.0057 3.0588 C 0 0 0 0 0 0 -0.6892 2.7747 2.3874 C 0 0 0 0 0 0 -0.5094 1.4224 2.9061 C 0 0 0 0 0 0 -0.4923 0.6201 1.7842 N 0 0 0 0 0 0 -0.7373 -0.7413 1.9850 C 0 0 0 0 0 0 -0.6601 -1.2353 3.2437 C 0 0 0 0 0 0 -0.3933 -0.3335 4.3833 C 0 0 0 0 0 0 -0.1834 -0.7854 5.5059 O 0 0 0 0 0 0 -0.4388 1.0528 4.1460 N 0 0 0 0 0 0 -1.1412 -1.6171 0.8100 C 0 0 0 0 0 0 7.2771 4.7768 2.6923 H 0 0 0 0 0 0 8.0693 3.8212 1.4329 H 0 0 0 0 0 0 7.3844 5.4052 1.0483 H 0 0 0 0 0 0 5.9380 4.4702 -0.7750 H 0 0 0 0 0 0 3.8123 3.4069 -1.3422 H 0 0 0 0 0 0 5.5979 3.0414 3.2847 H 0 0 0 0 0 0 1.7588 1.5925 1.2462 H 0 0 0 0 0 0 -0.8774 2.0095 -2.1865 H 0 0 0 0 0 0 -0.0746 0.5386 -2.6982 H 0 0 0 0 0 0 -1.5599 0.4437 -1.7687 H 0 0 0 0 0 0 -0.9764 3.7774 -0.8642 H 0 0 0 0 0 0 -1.1277 5.9804 0.2787 H 0 0 0 0 0 0 -0.9924 6.1352 2.7588 H 0 0 0 0 0 0 -0.6967 4.0512 4.1362 H 0 0 0 0 0 0 -0.8461 -2.2817 3.4350 H 0 0 0 0 0 0 -0.2708 -2.1186 0.3872 H 0 0 0 0 0 0 -1.8427 -2.3845 1.1380 H 0 0 0 0 0 0 -1.6427 -1.0501 0.0279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 28 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02947911 > 12_S_15_10_14_13 > 27.6634 > 7.43812e-05 > 1 > 12_S_15_10_14_13 > 12_S_15_10_14_13 > ZINC02947911-1602 $$$$ ZINC02947939 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.0156 1.3933 1.3345 C 0 0 0 0 0 0 0.9695 1.2465 0.1899 C 0 0 0 0 0 0 2.0269 2.1696 0.0493 C 0 0 0 0 0 0 2.9494 2.0536 -1.0124 C 0 0 0 0 0 0 2.8140 0.9869 -1.9320 C 0 0 0 0 0 0 1.7596 0.0646 -1.7932 C 0 0 0 0 0 0 0.8369 0.1909 -0.7387 C 0 0 0 0 0 0 -0.5771 -1.0761 -0.5839 Br 0 0 0 0 0 0 3.9859 3.0205 -1.0699 N 0 0 0 0 0 0 4.8010 3.3632 -2.0817 C 0 0 0 0 0 0 4.8074 2.8183 -3.1833 O 0 0 0 0 0 0 5.7599 4.5419 -1.7922 C 0 0 1 0 0 0 6.5705 4.0486 -1.2601 H 0 0 0 0 0 0 6.3995 5.1146 -3.0725 C 0 0 0 0 0 0 5.2283 5.6210 -0.9328 N 0 0 0 0 0 0 3.9718 6.1281 -1.0414 C 0 0 0 0 0 0 3.2486 6.4376 -2.2103 C 0 0 0 0 0 0 1.9170 6.8953 -2.0816 C 0 0 0 0 0 0 1.3157 7.0325 -0.8068 C 0 0 0 0 0 0 2.0376 6.7098 0.3632 C 0 0 0 0 0 0 3.3580 6.2569 0.2097 C 0 0 0 0 0 0 4.3381 5.8384 1.2071 C 0 0 0 0 0 0 5.4528 5.4968 0.4721 N 0 0 0 0 0 0 6.6678 5.4441 1.1592 C 0 0 0 0 0 0 6.6445 5.4172 2.5131 C 0 0 0 0 0 0 5.3598 5.5083 3.2385 C 0 0 0 0 0 0 5.3119 5.3430 4.4544 O 0 0 0 0 0 0 4.2081 5.8323 2.4959 N 0 0 0 0 0 0 7.9737 5.4795 0.3816 C 0 0 0 0 0 0 -0.0015 0.5020 1.9624 H 0 0 0 0 0 0 0.2208 2.2528 1.9620 H 0 0 0 0 0 0 -1.0270 1.5241 0.9485 H 0 0 0 0 0 0 2.1231 2.9766 0.7616 H 0 0 0 0 0 0 3.5076 0.8506 -2.7479 H 0 0 0 0 0 0 1.6582 -0.7464 -2.4989 H 0 0 0 0 0 0 4.0894 3.6065 -0.2568 H 0 0 0 0 0 0 6.9408 4.3403 -3.6180 H 0 0 0 0 0 0 5.6572 5.5238 -3.7554 H 0 0 0 0 0 0 7.1128 5.9055 -2.8431 H 0 0 0 0 0 0 3.6882 6.3257 -3.1889 H 0 0 0 0 0 0 1.3498 7.1381 -2.9689 H 0 0 0 0 0 0 0.2961 7.3830 -0.7285 H 0 0 0 0 0 0 1.5958 6.8033 1.3450 H 0 0 0 0 0 0 7.5650 5.3807 3.0768 H 0 0 0 0 0 0 7.8647 5.9650 -0.5869 H 0 0 0 0 0 0 8.7233 6.0468 0.9339 H 0 0 0 0 0 0 8.3592 4.4709 0.2329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 28 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02947939 > 12_R_15_10_14_13 > 29.6263 > 0.000159106 > 1 > 12_R_15_10_14_13 > 12_R_15_10_14_13 > ZINC02947939-1603 $$$$ ZINC02947940 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 6.1962 -1.0222 -3.1099 C 0 0 0 0 0 0 5.2334 0.1500 -3.0778 C 0 0 0 0 0 0 4.9557 0.7967 -1.8544 C 0 0 0 0 0 0 4.0554 1.8882 -1.8065 C 0 0 0 0 0 0 3.4514 2.3352 -3.0001 C 0 0 0 0 0 0 3.7271 1.6918 -4.2210 C 0 0 0 0 0 0 4.6137 0.6004 -4.2639 C 0 0 0 0 0 0 4.9625 -0.2463 -5.9343 Br 0 0 0 0 0 0 3.7351 2.5962 -0.6192 N 0 0 0 0 0 0 3.8706 2.2373 0.6689 C 0 0 0 0 0 0 4.3669 1.1778 1.0454 O 0 0 0 0 0 0 3.3293 3.2513 1.7039 C 0 0 2 0 0 0 4.1539 3.9566 1.7818 H 0 0 0 0 0 0 3.1788 2.6389 3.1107 C 0 0 0 0 0 0 2.1140 3.9978 1.3155 N 0 0 0 0 0 0 1.0448 3.4379 0.6904 C 0 0 0 0 0 0 0.4370 2.1914 0.9391 C 0 0 0 0 0 0 -0.6329 1.7823 0.1100 C 0 0 0 0 0 0 -1.0812 2.6012 -0.9549 C 0 0 0 0 0 0 -0.4623 3.8444 -1.2109 C 0 0 0 0 0 0 0.5983 4.2286 -0.3744 C 0 0 0 0 0 0 1.4336 5.4255 -0.3923 C 0 0 0 0 0 0 2.3071 5.2518 0.6596 N 0 0 0 0 0 0 2.9498 6.3959 1.1387 C 0 0 0 0 0 0 2.9320 7.5151 0.3762 C 0 0 0 0 0 0 2.1898 7.5346 -0.9018 C 0 0 0 0 0 0 2.2821 8.4904 -1.6674 O 0 0 0 0 0 0 1.3451 6.4447 -1.1869 N 0 0 0 0 0 0 3.5940 6.3763 2.5156 C 0 0 0 0 0 0 5.6951 -1.9131 -3.4893 H 0 0 0 0 0 0 7.0419 -0.8001 -3.7613 H 0 0 0 0 0 0 6.5844 -1.2505 -2.1170 H 0 0 0 0 0 0 5.4487 0.4447 -0.9608 H 0 0 0 0 0 0 2.7658 3.1704 -2.9914 H 0 0 0 0 0 0 3.2581 2.0344 -5.1313 H 0 0 0 0 0 0 3.2589 3.4756 -0.7424 H 0 0 0 0 0 0 4.1297 2.2395 3.4661 H 0 0 0 0 0 0 2.8500 3.3817 3.8367 H 0 0 0 0 0 0 2.4637 1.8184 3.1273 H 0 0 0 0 0 0 0.7758 1.5507 1.7381 H 0 0 0 0 0 0 -1.1105 0.8295 0.2890 H 0 0 0 0 0 0 -1.9000 2.2710 -1.5787 H 0 0 0 0 0 0 -0.7863 4.4821 -2.0210 H 0 0 0 0 0 0 3.4151 8.4189 0.7172 H 0 0 0 0 0 0 3.1375 5.6395 3.1744 H 0 0 0 0 0 0 4.6616 6.1711 2.4370 H 0 0 0 0 0 0 3.4740 7.3460 2.9993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 28 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02947940 > 12_S_15_10_14_13 > 29.7863 > 8.71512e-05 > 1 > 12_S_15_10_14_13 > 12_S_15_10_14_13 > ZINC02947940-1604 $$$$ ZINC02948006 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.8196 1.2207 -4.2839 C 0 0 0 0 0 0 5.8469 2.3261 -4.4721 C 0 0 0 0 0 0 6.3751 2.5504 -5.7616 C 0 0 0 0 0 0 7.3216 3.5668 -5.9790 C 0 0 0 0 0 0 7.7436 4.3700 -4.9069 C 0 0 0 0 0 0 7.2224 4.1568 -3.6170 C 0 0 0 0 0 0 6.2746 3.1292 -3.3835 C 0 0 0 0 0 0 5.7013 2.8741 -2.1069 N 0 0 0 0 0 0 6.0417 3.3170 -0.8837 C 0 0 0 0 0 0 6.9859 4.0693 -0.6551 O 0 0 0 0 0 0 5.1656 2.8086 0.2858 C 0 0 1 0 0 0 5.6479 1.8641 0.5270 H 0 0 0 0 0 0 5.3093 3.6756 1.5525 C 0 0 0 0 0 0 3.7440 2.5389 -0.0150 N 0 0 0 0 0 0 2.9506 3.3508 -0.7617 C 0 0 0 0 0 0 2.8886 4.7583 -0.7631 C 0 0 0 0 0 0 2.0241 5.3969 -1.6819 C 0 0 0 0 0 0 1.2426 4.6415 -2.5898 C 0 0 0 0 0 0 1.3160 3.2313 -2.5960 C 0 0 0 0 0 0 2.1814 2.6202 -1.6742 C 0 0 0 0 0 0 2.4865 1.2101 -1.4518 C 0 0 0 0 0 0 3.4059 1.2136 -0.4255 N 0 0 0 0 0 0 3.5777 0.0132 0.2683 C 0 0 0 0 0 0 3.1011 -1.1271 -0.2858 C 0 0 0 0 0 0 2.3596 -1.0812 -1.5635 C 0 0 0 0 0 0 2.0540 -2.1156 -2.1505 O 0 0 0 0 0 0 1.9830 0.1820 -2.0582 N 0 0 0 0 0 0 4.2286 0.0229 1.6421 C 0 0 0 0 0 0 7.8210 3.7735 -7.2196 F 0 0 0 0 0 0 3.8333 1.6492 -4.1058 H 0 0 0 0 0 0 4.7504 0.5885 -5.1696 H 0 0 0 0 0 0 5.0814 0.5765 -3.4440 H 0 0 0 0 0 0 6.0586 1.9459 -6.5986 H 0 0 0 0 0 0 8.4669 5.1535 -5.0764 H 0 0 0 0 0 0 7.5658 4.8052 -2.8261 H 0 0 0 0 0 0 4.9222 2.2363 -2.1005 H 0 0 0 0 0 0 6.3488 3.7179 1.8810 H 0 0 0 0 0 0 4.9869 4.7019 1.3870 H 0 0 0 0 0 0 4.7269 3.2726 2.3803 H 0 0 0 0 0 0 3.4869 5.3478 -0.0864 H 0 0 0 0 0 0 1.9636 6.4758 -1.6943 H 0 0 0 0 0 0 0.5887 5.1476 -3.2863 H 0 0 0 0 0 0 0.7327 2.6371 -3.2848 H 0 0 0 0 0 0 3.2112 -2.0726 0.2246 H 0 0 0 0 0 0 5.2882 -0.2214 1.5669 H 0 0 0 0 0 0 4.1192 0.9830 2.1439 H 0 0 0 0 0 0 3.7581 -0.7216 2.2848 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 27 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02948006 > 11_R_14_9_13_12 > 26.1038 > 0.000118506 > 1 > 11_R_14_9_13_12 > 11_R_14_9_13_12 > ZINC02948006-1605 $$$$ ZINC02948008 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.4346 1.8827 2.5978 C 0 0 0 0 0 0 4.0630 2.6255 1.4290 C 0 0 0 0 0 0 5.3056 3.2668 1.6207 C 0 0 0 0 0 0 5.9166 3.9698 0.5677 C 0 0 0 0 0 0 5.2856 4.0398 -0.6851 C 0 0 0 0 0 0 4.0454 3.4058 -0.8873 C 0 0 0 0 0 0 3.4239 2.6863 0.1638 C 0 0 0 0 0 0 2.1658 2.0371 0.0255 N 0 0 0 0 0 0 1.4353 1.7551 -1.0677 C 0 0 0 0 0 0 1.7708 2.0298 -2.2174 O 0 0 0 0 0 0 0.0960 1.0232 -0.8138 C 0 0 2 0 0 0 0.4141 -0.0167 -0.7954 H 0 0 0 0 0 0 -0.8732 1.1326 -2.0076 C 0 0 0 0 0 0 -0.5937 1.3187 0.4595 N 0 0 0 0 0 0 -0.7333 2.5639 0.9851 C 0 0 0 0 0 0 -1.0242 3.7707 0.3188 C 0 0 0 0 0 0 -1.0568 4.9680 1.0702 C 0 0 0 0 0 0 -0.7937 4.9600 2.4618 C 0 0 0 0 0 0 -0.4892 3.7514 3.1255 C 0 0 0 0 0 0 -0.4630 2.5756 2.3580 C 0 0 0 0 0 0 -0.1675 1.1989 2.7432 C 0 0 0 0 0 0 -0.2896 0.4797 1.5743 N 0 0 0 0 0 0 -0.4601 -0.9011 1.7010 C 0 0 0 0 0 0 -0.1785 -1.4802 2.8926 C 0 0 0 0 0 0 0.2351 -0.6514 4.0443 C 0 0 0 0 0 0 0.6363 -1.1720 5.0816 O 0 0 0 0 0 0 0.1137 0.7461 3.9240 N 0 0 0 0 0 0 -1.0136 -1.7027 0.5339 C 0 0 0 0 0 0 7.1079 4.5815 0.7628 F 0 0 0 0 0 0 3.1205 0.8800 2.3060 H 0 0 0 0 0 0 4.1379 1.7757 3.4241 H 0 0 0 0 0 0 2.5683 2.4295 2.9699 H 0 0 0 0 0 0 5.8030 3.2278 2.5784 H 0 0 0 0 0 0 5.7537 4.5843 -1.4913 H 0 0 0 0 0 0 3.5914 3.4960 -1.8618 H 0 0 0 0 0 0 1.7516 1.7061 0.8815 H 0 0 0 0 0 0 -1.7882 0.5679 -1.8321 H 0 0 0 0 0 0 -1.1530 2.1635 -2.2168 H 0 0 0 0 0 0 -0.4195 0.7355 -2.9168 H 0 0 0 0 0 0 -1.2144 3.7948 -0.7427 H 0 0 0 0 0 0 -1.2803 5.9018 0.5742 H 0 0 0 0 0 0 -0.8213 5.8858 3.0192 H 0 0 0 0 0 0 -0.2793 3.7248 4.1852 H 0 0 0 0 0 0 -0.3038 -2.5443 3.0286 H 0 0 0 0 0 0 -0.2048 -2.1612 -0.0351 H 0 0 0 0 0 0 -1.6595 -2.5010 0.9004 H 0 0 0 0 0 0 -1.6189 -1.0933 -0.1353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 27 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02948008 > 11_S_14_9_13_12 > 26.1038 > 0.00012371 > 1 > 11_S_14_9_13_12 > 11_S_14_9_13_12 > ZINC02948008-1606 $$$$ ZINC02953137 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 6.2899 -8.9846 -4.6931 C 0 0 0 0 0 0 5.7194 -8.9795 -3.3925 O 0 0 0 0 0 0 5.3254 -7.7723 -2.8598 C 0 0 0 0 0 0 4.7478 -7.8016 -1.5751 C 0 0 0 0 0 0 4.3176 -6.6157 -0.9488 C 0 0 0 0 0 0 4.4700 -5.3738 -1.6009 C 0 0 0 0 0 0 5.0319 -5.3378 -2.8957 C 0 0 0 0 0 0 5.4622 -6.5256 -3.5193 C 0 0 0 0 0 0 4.0017 -4.1207 -0.9305 C 0 0 0 0 0 0 2.9169 -4.0764 -0.2331 N 0 0 0 0 0 0 2.7633 -2.7761 0.1923 C 0 0 0 0 0 0 1.7178 -2.3792 0.9524 C 0 0 0 0 0 0 1.3513 -1.0367 1.4382 C 0 0 0 0 0 0 1.4106 0.1123 0.6172 C 0 0 0 0 0 0 1.0472 1.3749 1.1254 C 0 0 0 0 0 0 0.6146 1.5003 2.4577 C 0 0 0 0 0 0 0.5440 0.3618 3.2807 C 0 0 0 0 0 0 0.9090 -0.9002 2.7716 C 0 0 0 0 0 0 0.2630 2.7124 2.9462 F 0 0 0 0 0 0 3.8905 -1.9884 -0.2596 C 0 0 0 0 0 0 4.1541 -0.8018 -0.0613 O 0 0 0 0 0 0 4.6328 -2.8703 -0.9506 N 0 0 0 0 0 0 5.9390 -2.5877 -1.4634 C 0 0 0 0 0 0 7.0298 -3.4454 -1.1797 C 0 0 0 0 0 0 8.3090 -3.1736 -1.7016 C 0 0 0 0 0 0 8.5135 -2.0392 -2.5100 C 0 0 0 0 0 0 7.4396 -1.1761 -2.7909 C 0 0 0 0 0 0 6.1601 -1.4457 -2.2695 C 0 0 0 0 0 0 9.7463 -1.7678 -3.0233 O 0 0 0 0 0 0 6.5420 -10.0080 -4.9710 H 0 0 0 0 0 0 5.5891 -8.6045 -5.4375 H 0 0 0 0 0 0 7.2089 -8.3981 -4.7278 H 0 0 0 0 0 0 4.6317 -8.7480 -1.0670 H 0 0 0 0 0 0 3.8715 -6.6632 0.0347 H 0 0 0 0 0 0 5.1401 -4.3985 -3.4193 H 0 0 0 0 0 0 5.8927 -6.4525 -4.5063 H 0 0 0 0 0 0 0.9909 -3.1407 1.1955 H 0 0 0 0 0 0 1.7337 0.0357 -0.4103 H 0 0 0 0 0 0 1.1004 2.2497 0.4949 H 0 0 0 0 0 0 0.2106 0.4614 4.3028 H 0 0 0 0 0 0 0.8535 -1.7662 3.4151 H 0 0 0 0 0 0 6.8993 -4.3183 -0.5562 H 0 0 0 0 0 0 9.1254 -3.8427 -1.4734 H 0 0 0 0 0 0 7.5979 -0.3013 -3.4050 H 0 0 0 0 0 0 5.3506 -0.7655 -2.4941 H 0 0 0 0 0 0 10.4199 -2.3655 -2.7390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02953137 > 52.4871 > 5.63869e-05 > 1 > ZINC02953137-1607 $$$$ ZINC02953658 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -7.8000 -1.0448 -0.4859 C 0 0 0 0 0 0 -6.2975 -0.9268 -0.2886 C 0 0 0 0 0 0 -5.6970 0.3513 -0.3917 C 0 0 0 0 0 0 -4.3100 0.4523 -0.2097 C 0 0 0 0 0 0 -3.5377 -0.6503 0.0596 C 0 0 0 0 0 0 -4.0979 -1.9330 0.1692 C 0 0 0 0 0 0 -5.5032 -2.0757 0.0005 C 0 0 0 0 0 0 -6.1665 -3.3339 0.0738 N 0 0 0 0 0 0 -5.7530 -4.4999 0.6017 C 0 0 0 0 0 0 -4.6598 -4.6897 1.1287 O 0 0 0 0 0 0 -6.7686 -5.6005 0.5068 C 0 0 0 0 0 0 -8.1032 -5.3668 0.9167 C 0 0 0 0 0 0 -9.0628 -6.3961 0.8505 C 0 0 0 0 0 0 -8.6949 -7.6697 0.3779 C 0 0 0 0 0 0 -7.3678 -7.9120 -0.0250 C 0 0 0 0 0 0 -6.4046 -6.8861 0.0396 C 0 0 0 0 0 0 -5.1437 -7.1493 -0.3792 F 0 0 0 0 0 0 -2.2572 -0.3173 0.1843 N 0 0 0 0 0 0 -2.3154 1.0436 -0.0222 N 0 0 0 0 0 0 -3.5715 1.5545 -0.2705 N 0 0 0 0 0 0 -1.1544 1.8674 0.0168 C 0 0 0 0 0 0 0.1181 1.3091 0.2765 C 0 0 0 0 0 0 1.2644 2.1267 0.3143 C 0 0 0 0 0 0 1.1700 3.5144 0.0952 C 0 0 0 0 0 0 -0.1030 4.0780 -0.1652 C 0 0 0 0 0 0 -1.2506 3.2609 -0.2033 C 0 0 0 0 0 0 2.3420 4.2354 0.1509 O 0 0 0 0 0 0 2.2777 5.6375 -0.0650 C 0 0 0 0 0 0 -8.0250 -1.6715 -1.3493 H 0 0 0 0 0 0 -8.2698 -1.4788 0.3974 H 0 0 0 0 0 0 -8.2556 -0.0687 -0.6565 H 0 0 0 0 0 0 -6.2791 1.2352 -0.6061 H 0 0 0 0 0 0 -3.4451 -2.7691 0.3686 H 0 0 0 0 0 0 -7.1024 -3.3556 -0.2938 H 0 0 0 0 0 0 -8.3935 -4.4009 1.3050 H 0 0 0 0 0 0 -10.0789 -6.2128 1.1710 H 0 0 0 0 0 0 -9.4269 -8.4630 0.3286 H 0 0 0 0 0 0 -7.0800 -8.8878 -0.3878 H 0 0 0 0 0 0 0.2238 0.2479 0.4489 H 0 0 0 0 0 0 2.2295 1.6843 0.5141 H 0 0 0 0 0 0 -0.2285 5.1354 -0.3396 H 0 0 0 0 0 0 -2.2103 3.7141 -0.4038 H 0 0 0 0 0 0 1.8977 5.8706 -1.0606 H 0 0 0 0 0 0 1.6554 6.1282 0.6846 H 0 0 0 0 0 0 3.2798 6.0594 0.0119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 20 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 18 2 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02953658 > 32.259 > 0.000108926 > 1 > ZINC02953658-1608 $$$$ ZINC02957285 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.9826 10.4149 -3.9998 C 0 0 0 0 0 0 1.6303 9.1853 -3.1884 C 0 0 0 0 0 0 2.3765 7.9990 -3.3417 C 0 0 0 0 0 0 2.0466 6.8535 -2.5918 C 0 0 0 0 0 0 0.9680 6.8868 -1.6838 C 0 0 0 0 0 0 0.2197 8.0738 -1.5341 C 0 0 0 0 0 0 0.5491 9.2191 -2.2844 C 0 0 0 0 0 0 0.6173 5.6594 -0.8655 C 0 0 0 0 0 0 0.6856 5.9486 0.5573 N 0 0 0 0 0 0 0.2605 5.1140 1.5182 C 0 0 0 0 0 0 -0.2355 4.0254 1.2355 O 0 0 0 0 0 0 0.4339 5.6500 2.8732 C 0 0 0 0 0 0 0.1048 6.9461 3.0992 C 0 0 0 0 0 0 0.2321 7.5411 4.4031 C 0 0 0 0 0 0 0.6760 6.7848 5.4142 C 0 0 0 0 0 0 1.0302 5.4242 5.2489 N 0 0 0 0 0 0 0.9306 4.7882 3.9604 C 0 0 0 0 0 0 1.2778 3.5425 3.7884 N 0 0 0 0 0 0 1.7406 2.7697 4.8539 C 0 0 0 0 0 0 2.0955 1.4233 4.6286 C 0 0 0 0 0 0 2.5646 0.6244 5.6897 C 0 0 0 0 0 0 2.6800 1.1700 6.9824 C 0 0 0 0 0 0 2.3260 2.5142 7.2126 C 0 0 0 0 0 0 1.8559 3.3137 6.1465 C 0 0 0 0 0 0 1.4707 4.7477 6.3500 C 0 0 0 0 0 0 1.5727 5.2418 7.4785 O 0 0 0 0 0 0 2.9983 -1.0209 5.4070 Cl 0 0 0 0 0 0 1.4438 10.4066 -4.9476 H 0 0 0 0 0 0 1.7188 11.3262 -3.4624 H 0 0 0 0 0 0 3.0515 10.4483 -4.2124 H 0 0 0 0 0 0 3.2039 7.9618 -4.0360 H 0 0 0 0 0 0 2.6275 5.9510 -2.7177 H 0 0 0 0 0 0 -0.6150 8.1066 -0.8487 H 0 0 0 0 0 0 -0.0338 10.1213 -2.1663 H 0 0 0 0 0 0 -0.3894 5.3328 -1.1341 H 0 0 0 0 0 0 1.2910 4.8334 -1.1001 H 0 0 0 0 0 0 1.1126 6.8222 0.8216 H 0 0 0 0 0 0 -0.2906 7.5624 2.3035 H 0 0 0 0 0 0 -0.0304 8.5780 4.5664 H 0 0 0 0 0 0 0.7836 7.1904 6.4122 H 0 0 0 0 0 0 2.0071 0.9978 3.6392 H 0 0 0 0 0 0 3.0395 0.5565 7.7956 H 0 0 0 0 0 0 2.4153 2.9302 8.2066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC02957285 > 37.1659 > 8.49116e-05 > 1 > ZINC02957285-1609 $$$$ ZINC02965687 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.2316 -2.1598 0.3351 C 0 0 0 0 0 0 1.2102 -0.6507 0.2065 C 0 0 0 0 0 0 -0.0192 0.0377 0.1535 C 0 0 0 0 0 0 -0.0391 1.4403 0.0279 C 0 0 0 0 0 0 1.1700 2.1613 -0.0521 C 0 0 0 0 0 0 2.3993 1.4731 0.0058 C 0 0 0 0 0 0 2.4194 0.0706 0.1314 C 0 0 0 0 0 0 1.1487 3.6717 -0.1592 C 0 0 0 0 0 0 1.1527 4.2669 1.1646 N 0 0 0 0 0 0 1.1370 5.5838 1.3971 C 0 0 0 0 0 0 1.1177 6.3915 0.4713 O 0 0 0 0 0 0 1.1452 5.9413 2.8201 C 0 0 0 0 0 0 1.1683 4.9546 3.8896 C 0 0 0 0 0 0 1.1749 5.3304 5.1838 C 0 0 0 0 0 0 1.1596 6.7258 5.5885 C 0 0 0 0 0 0 1.1663 7.0674 6.8430 N 0 0 0 0 0 0 1.1512 8.4188 7.1947 C 0 0 0 0 0 0 1.1586 8.7756 8.5586 C 0 0 0 0 0 0 1.1436 10.1324 8.9362 C 0 0 0 0 0 0 1.1211 11.1386 7.9521 C 0 0 0 0 0 0 1.1135 10.7886 6.5894 C 0 0 0 0 0 0 1.1286 9.4283 6.2106 C 0 0 0 0 0 0 1.1211 9.0195 4.7682 C 0 0 0 0 0 0 1.1013 9.8924 3.8950 O 0 0 0 0 0 0 1.1370 7.6785 4.5185 N 0 0 0 0 0 0 1.1307 7.2425 3.1703 C 0 0 0 0 0 0 1.1027 12.7987 8.4174 Cl 0 0 0 0 0 0 1.2282 -2.6209 -0.6528 H 0 0 0 0 0 0 2.1231 -2.4934 0.8670 H 0 0 0 0 0 0 0.3598 -2.5170 0.8841 H 0 0 0 0 0 0 -0.9513 -0.5065 0.2073 H 0 0 0 0 0 0 -0.9857 1.9605 -0.0084 H 0 0 0 0 0 0 3.3307 2.0186 -0.0475 H 0 0 0 0 0 0 3.3666 -0.4484 0.1682 H 0 0 0 0 0 0 2.0151 4.0181 -0.7259 H 0 0 0 0 0 0 0.2630 3.9945 -0.7099 H 0 0 0 0 0 0 1.1684 3.6330 1.9445 H 0 0 0 0 0 0 1.1807 3.8966 3.6764 H 0 0 0 0 0 0 1.1923 4.5504 5.9308 H 0 0 0 0 0 0 1.1759 8.0094 9.3205 H 0 0 0 0 0 0 1.1494 10.4036 9.9816 H 0 0 0 0 0 0 1.0962 11.5651 5.8374 H 0 0 0 0 0 0 1.1132 8.0294 2.4252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 26 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 25 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 M END > ZINC02965687 > 10.6111 > 0.000166837 > 1 > ZINC02965687-1610 $$$$ ZINC02965730 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -9.1748 4.7781 -0.1556 C 0 0 0 0 0 0 -8.0817 3.7370 -0.0310 C 0 0 0 0 0 0 -7.1307 3.5818 -1.0600 C 0 0 0 0 0 0 -6.1182 2.6098 -0.9454 C 0 0 0 0 0 0 -6.0509 1.7853 0.1978 C 0 0 0 0 0 0 -7.0056 1.9390 1.2244 C 0 0 0 0 0 0 -8.0177 2.9116 1.1102 C 0 0 0 0 0 0 -4.9515 0.7481 0.3225 C 0 0 0 0 0 0 -3.6417 1.3730 0.2526 N 0 0 0 0 0 0 -2.4879 0.6989 0.1970 C 0 0 0 0 0 0 -2.4694 -0.5297 0.1996 O 0 0 0 0 0 0 -1.2969 1.5539 0.1353 C 0 0 0 0 0 0 -1.3586 3.0079 0.1369 C 0 0 0 0 0 0 -0.2369 3.7524 0.0785 C 0 0 0 0 0 0 1.0877 3.1593 0.0110 C 0 0 0 0 0 0 2.1575 3.8960 -0.0451 N 0 0 0 0 0 0 3.4161 3.2915 -0.1091 C 0 0 0 0 0 0 4.5695 4.1016 -0.1696 C 0 0 0 0 0 0 5.8488 3.5158 -0.2346 C 0 0 0 0 0 0 5.9812 2.1143 -0.2395 C 0 0 0 0 0 0 4.8335 1.2994 -0.1794 C 0 0 0 0 0 0 3.5507 1.8877 -0.1141 C 0 0 0 0 0 0 2.3062 1.0505 -0.0490 C 0 0 0 0 0 0 2.4076 -0.1804 -0.0528 O 0 0 0 0 0 0 1.1232 1.7269 0.0110 N 0 0 0 0 0 0 -0.0793 0.9800 0.0735 C 0 0 0 0 0 0 7.2529 4.5147 -0.3083 Cl 0 0 0 0 0 0 -10.0534 4.3447 -0.6340 H 0 0 0 0 0 0 -9.4678 5.1546 0.8248 H 0 0 0 0 0 0 -8.8404 5.6258 -0.7544 H 0 0 0 0 0 0 -7.1768 4.2037 -1.9426 H 0 0 0 0 0 0 -5.3976 2.4926 -1.7422 H 0 0 0 0 0 0 -6.9668 1.3135 2.1048 H 0 0 0 0 0 0 -8.7455 3.0193 1.9018 H 0 0 0 0 0 0 -5.0605 0.0184 -0.4823 H 0 0 0 0 0 0 -5.0428 0.1998 1.2617 H 0 0 0 0 0 0 -3.6198 2.3778 0.2583 H 0 0 0 0 0 0 -2.3024 3.5293 0.1856 H 0 0 0 0 0 0 -0.3491 4.8268 0.0836 H 0 0 0 0 0 0 4.4782 5.1782 -0.1663 H 0 0 0 0 0 0 6.9628 1.6660 -0.2895 H 0 0 0 0 0 0 4.9386 0.2231 -0.1833 H 0 0 0 0 0 0 0.0394 -0.0973 0.0686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 26 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 25 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 M END > ZINC02965730 > 21.9664 > 9.16042e-05 > 1 > ZINC02965730-1611 $$$$ ZINC02969391 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.0049 4.5186 0.3104 C 0 0 0 0 0 0 0.4245 3.1037 0.1249 C 0 0 0 0 0 0 -0.4417 2.0543 0.2668 N 0 0 0 0 0 0 0.3171 0.9839 0.0186 C 0 0 0 0 0 0 0.0846 -0.4145 -0.0191 C 0 0 0 0 0 0 -1.2057 -0.9102 0.2520 C 0 0 0 0 0 0 -1.4274 -2.2997 0.2108 C 0 0 0 0 0 0 -0.3625 -3.1689 -0.0994 C 0 0 0 0 0 0 0.9229 -2.6536 -0.3684 C 0 0 0 0 0 0 1.1729 -1.2655 -0.3336 C 0 0 0 0 0 0 2.4064 -0.7826 -0.5918 N 0 0 0 0 0 0 2.6215 0.5489 -0.5496 C 0 0 0 0 0 0 1.6037 1.4536 -0.2517 N 0 0 0 0 0 0 1.6795 2.8061 -0.1883 N 0 0 0 0 0 0 4.2609 1.1044 -0.9018 S 0 0 0 0 0 0 4.7064 2.2064 0.4803 C 0 0 0 0 0 0 6.2071 2.3357 0.7421 C 0 0 0 0 0 0 6.5813 2.8906 1.7720 O 0 0 0 0 0 0 7.0276 1.8270 -0.1912 N 0 0 0 0 0 0 8.4458 1.7837 -0.2542 C 0 0 0 0 0 0 9.3163 2.3616 0.7028 C 0 0 0 0 0 0 10.7126 2.2611 0.5413 C 0 0 0 0 0 0 11.2509 1.5875 -0.5718 C 0 0 0 0 0 0 10.3895 1.0138 -1.5263 C 0 0 0 0 0 0 8.9948 1.1133 -1.3666 C 0 0 0 0 0 0 8.1707 0.5608 -2.2898 F 0 0 0 0 0 0 0.1872 5.0870 -0.6013 H 0 0 0 0 0 0 -1.0573 4.5760 0.5487 H 0 0 0 0 0 0 0.5684 4.9738 1.1246 H 0 0 0 0 0 0 -2.0125 -0.2302 0.4879 H 0 0 0 0 0 0 -2.4113 -2.6975 0.4162 H 0 0 0 0 0 0 -0.5301 -4.2359 -0.1320 H 0 0 0 0 0 0 1.7294 -3.3328 -0.6051 H 0 0 0 0 0 0 4.3005 3.2007 0.2955 H 0 0 0 0 0 0 4.2344 1.8344 1.3900 H 0 0 0 0 0 0 6.5548 1.3827 -0.9686 H 0 0 0 0 0 0 8.9424 2.8875 1.5676 H 0 0 0 0 0 0 11.3702 2.7039 1.2759 H 0 0 0 0 0 0 12.3218 1.5116 -0.6938 H 0 0 0 0 0 0 10.7936 0.4964 -2.3836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 M END > ZINC02969391 > -0.983183 > 6.44512e-05 > 1 > ZINC02969391-1612 $$$$ ZINC02970281 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 8.9630 3.5769 2.9080 C 0 0 0 0 0 0 7.9869 4.4133 2.0712 C 0 0 1 0 0 0 8.4360 4.5877 1.0926 H 0 0 0 0 0 0 6.6678 3.6567 1.8420 C 0 0 0 0 0 0 6.6540 2.6022 1.2072 O 0 0 0 0 0 0 5.5619 4.2066 2.3579 N 0 0 0 0 0 0 4.2656 3.6943 2.0920 N 0 0 0 0 0 0 3.6907 4.2159 0.9676 C 0 0 0 0 0 0 4.1951 5.1177 0.2877 O 0 0 0 0 0 0 2.3539 3.6533 0.5812 C 0 0 0 0 0 0 1.6815 4.0601 -0.5918 C 0 0 0 0 0 0 0.4266 3.5023 -0.9103 C 0 0 0 0 0 0 -0.1564 2.5412 -0.0594 C 0 0 0 0 0 0 0.5123 2.1345 1.1123 C 0 0 0 0 0 0 1.7666 2.6954 1.4243 C 0 0 0 0 0 0 2.4625 2.3184 2.5901 N 0 0 0 0 0 0 2.0342 1.6449 3.2092 H 0 0 0 0 0 0 3.6794 2.7949 2.9621 C 0 0 0 0 0 0 4.3047 2.2800 4.4216 S 0 0 0 0 0 0 7.7391 5.6362 2.7728 O 0 0 0 0 0 0 7.5186 6.7468 1.9925 C 0 0 0 0 0 0 8.5144 7.2204 1.1111 C 0 0 0 0 0 0 8.2809 8.3631 0.3249 C 0 0 0 0 0 0 7.0525 9.0407 0.4237 C 0 0 0 0 0 0 6.0610 8.5806 1.3113 C 0 0 0 0 0 0 6.2867 7.4307 2.1090 C 0 0 0 0 0 0 5.3623 6.9148 2.9956 O 0 0 0 0 0 0 4.0922 7.5449 3.0810 C 0 0 0 0 0 0 8.5462 3.3519 3.8905 H 0 0 0 0 0 0 9.1908 2.6295 2.4177 H 0 0 0 0 0 0 9.9017 4.1096 3.0568 H 0 0 0 0 0 0 5.5425 5.1256 2.7852 H 0 0 0 0 0 0 2.1280 4.7955 -1.2471 H 0 0 0 0 0 0 -0.0879 3.8112 -1.8094 H 0 0 0 0 0 0 -1.1178 2.1147 -0.3074 H 0 0 0 0 0 0 0.0587 1.3969 1.7589 H 0 0 0 0 0 0 9.4642 6.7111 1.0415 H 0 0 0 0 0 0 9.0447 8.7202 -0.3508 H 0 0 0 0 0 0 6.8704 9.9178 -0.1805 H 0 0 0 0 0 0 5.1334 9.1292 1.3589 H 0 0 0 0 0 0 4.1804 8.5761 3.4254 H 0 0 0 0 0 0 3.5729 7.5251 2.1216 H 0 0 0 0 0 0 3.4732 7.0090 3.8005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC02970281 > 2_S_20_4_1_3 > -11.035 > 7.03888e-05 > 1 > 2_S_20_4_1_3 > 2_S_20_4_1_3 > ZINC02970281-1613 $$$$ ZINC02972103 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 10.9690 8.5154 -0.7121 C 0 0 0 0 0 0 10.0661 7.6931 -0.0025 C 0 0 0 0 0 0 9.0856 6.9401 -0.6853 C 0 0 0 0 0 0 9.0153 7.0270 -2.0964 C 0 0 0 0 0 0 9.9226 7.8348 -2.7815 C 0 0 0 0 0 0 10.9048 8.5899 -2.1180 C 0 0 0 0 0 0 9.7087 7.7733 -4.2645 C 0 0 0 0 0 0 8.5572 6.7588 -4.4058 C 0 0 0 0 0 0 8.1546 6.3897 -3.0384 N 0 0 0 0 0 0 7.0820 5.5778 -2.8524 C 0 0 0 0 0 0 6.4916 5.0823 -3.8153 O 0 0 0 0 0 0 6.5611 5.2577 -1.4439 C 0 0 0 0 0 0 5.2324 4.4778 -1.4336 C 0 0 0 0 0 0 4.7261 4.1963 -0.0033 C 0 0 0 0 0 0 3.4335 3.4587 -0.0058 N 0 0 0 0 0 0 3.5258 2.0913 -0.0097 C 0 0 0 0 0 0 4.5944 1.4727 -0.0128 O 0 0 0 0 0 0 2.2414 1.3144 -0.0083 C 0 0 0 0 0 0 2.2190 -0.0978 0.0003 C 0 0 0 0 0 0 0.9860 -0.7814 -0.0000 C 0 0 0 0 0 0 -0.2232 -0.0569 -0.0093 C 0 0 0 0 0 0 -0.2031 1.3519 -0.0184 C 0 0 0 0 0 0 1.0346 2.0262 -0.0177 C 0 0 0 0 0 0 1.0997 3.4292 -0.0274 N 0 0 0 0 0 0 0.2341 3.9490 -0.0438 H 0 0 0 0 0 0 2.2398 4.1667 -0.0256 C 0 0 0 0 0 0 2.0342 5.8237 -0.0498 S 0 0 0 0 0 0 11.7147 9.0849 -0.1764 H 0 0 0 0 0 0 10.1289 7.6373 1.0746 H 0 0 0 0 0 0 8.4347 6.3219 -0.0928 H 0 0 0 0 0 0 11.5957 9.2104 -2.6702 H 0 0 0 0 0 0 10.6130 7.4380 -4.7734 H 0 0 0 0 0 0 9.4309 8.7562 -4.6463 H 0 0 0 0 0 0 8.8874 5.8690 -4.9442 H 0 0 0 0 0 0 7.7199 7.1917 -4.9559 H 0 0 0 0 0 0 6.4136 6.1962 -0.9100 H 0 0 0 0 0 0 7.3173 4.6702 -0.9242 H 0 0 0 0 0 0 5.3633 3.5349 -1.9680 H 0 0 0 0 0 0 4.4821 5.0420 -1.9902 H 0 0 0 0 0 0 4.6676 5.1255 0.5638 H 0 0 0 0 0 0 5.4938 3.6432 0.5416 H 0 0 0 0 0 0 3.1455 -0.6557 0.0060 H 0 0 0 0 0 0 0.9689 -1.8624 0.0058 H 0 0 0 0 0 0 -1.1668 -0.5836 -0.0104 H 0 0 0 0 0 0 -1.1345 1.8999 -0.0264 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC02972103 > 43.1835 > 0.000103922 > 1 > ZINC02972103-1614 $$$$ ZINC02973111 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.4062 7.6079 -7.8831 C 0 0 0 0 0 0 1.6239 6.4280 -7.7737 O 0 0 0 0 0 0 1.7679 5.6551 -6.6428 C 0 0 0 0 0 0 0.9808 4.4893 -6.5647 C 0 0 0 0 0 0 1.0598 3.6366 -5.4477 C 0 0 0 0 0 0 1.9360 3.9445 -4.3842 C 0 0 0 0 0 0 2.7291 5.1110 -4.4531 C 0 0 0 0 0 0 2.6465 5.9602 -5.5735 C 0 0 0 0 0 0 2.0204 3.0835 -3.2489 N 0 0 0 0 0 0 3.0275 2.1634 -3.2059 C 0 0 0 0 0 0 3.8487 2.0831 -4.1276 O 0 0 0 0 0 0 3.1084 1.2932 -2.0194 C 0 0 0 0 0 0 4.1337 0.4126 -1.9001 C 0 0 0 0 0 0 4.5230 -0.4567 -0.8299 C 0 0 0 0 0 0 4.6400 -1.8184 -0.7946 C 0 0 0 0 0 0 5.0829 -2.1858 0.5057 C 0 0 0 0 0 0 5.2534 -1.0355 1.2221 C 0 0 0 0 0 0 4.9354 0.0363 0.4065 N 0 0 0 0 0 0 5.0299 1.3903 0.7989 C 0 0 0 0 0 0 4.2739 1.8589 1.8929 C 0 0 0 0 0 0 4.3480 3.2131 2.2739 C 0 0 0 0 0 0 5.1834 4.0995 1.5658 C 0 0 0 0 0 0 5.9465 3.6318 0.4778 C 0 0 0 0 0 0 5.8717 2.2779 0.0956 C 0 0 0 0 0 0 2.0428 1.4334 -1.0143 C 0 0 0 0 0 0 1.9088 0.7375 -0.0094 O 0 0 0 0 0 0 1.1459 2.3999 -1.2278 N 0 0 0 0 0 0 1.0849 3.2304 -2.2731 C 0 0 0 0 0 0 0.1936 4.0767 -2.3066 O 0 0 0 0 0 0 2.1798 8.1032 -8.8272 H 0 0 0 0 0 0 2.1814 8.3110 -7.0800 H 0 0 0 0 0 0 3.4731 7.3806 -7.8779 H 0 0 0 0 0 0 0.3079 4.2485 -7.3745 H 0 0 0 0 0 0 0.4445 2.7497 -5.4134 H 0 0 0 0 0 0 3.4062 5.3588 -3.6491 H 0 0 0 0 0 0 3.2697 6.8406 -5.5882 H 0 0 0 0 0 0 4.8528 0.3897 -2.7067 H 0 0 0 0 0 0 4.4154 -2.4851 -1.6146 H 0 0 0 0 0 0 5.2638 -3.1852 0.8747 H 0 0 0 0 0 0 5.5863 -0.8759 2.2377 H 0 0 0 0 0 0 3.6215 1.1801 2.4239 H 0 0 0 0 0 0 3.7618 3.5703 3.1082 H 0 0 0 0 0 0 5.2416 5.1379 1.8604 H 0 0 0 0 0 0 6.5921 4.3098 -0.0617 H 0 0 0 0 0 0 6.4592 1.9181 -0.7368 H 0 0 0 0 0 0 0.4305 2.5090 -0.5275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 M END > ZINC02973111 > 1.33491 > 0.000121031 > 1 > ZINC02973111-1615 $$$$ ZINC02973225 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.1221 5.8152 0.1143 C 0 0 0 0 0 0 -0.1119 4.2983 0.0708 C 0 0 0 0 0 0 1.0620 3.5943 0.4086 C 0 0 0 0 0 0 1.0826 2.1870 0.3721 C 0 0 0 0 0 0 -0.0738 1.4616 0.0027 C 0 0 0 0 0 0 -1.2471 2.1741 -0.3386 C 0 0 0 0 0 0 -1.2697 3.5814 -0.3045 C 0 0 0 0 0 0 -2.7241 4.4097 -0.7324 Cl 0 0 0 0 0 0 -0.0272 0.0377 -0.0485 N 0 0 0 0 0 0 -1.0009 -0.8597 0.1867 C 0 0 0 0 0 0 -2.1653 -0.6038 0.4939 O 0 0 0 0 0 0 -0.4079 -2.1744 0.0217 C 0 0 0 0 0 0 -1.0906 -3.3307 0.1840 C 0 0 0 0 0 0 -0.7216 -4.7129 0.1185 C 0 0 0 0 0 0 -1.4807 -5.8489 0.0725 C 0 0 0 0 0 0 -0.5713 -6.9409 0.0043 C 0 0 0 0 0 0 0.6847 -6.4013 0.0070 C 0 0 0 0 0 0 0.5972 -5.0427 0.0747 O 0 0 0 0 0 0 2.0192 -6.9948 -0.0405 C 0 0 0 0 0 0 2.1874 -8.3975 0.0176 C 0 0 0 0 0 0 3.4736 -8.9696 -0.0265 C 0 0 0 0 0 0 4.6088 -8.1450 -0.1297 C 0 0 0 0 0 0 4.4549 -6.7479 -0.1885 C 0 0 0 0 0 0 3.1685 -6.1774 -0.1437 C 0 0 0 0 0 0 0.9809 -1.9574 -0.3452 C 0 0 0 0 0 0 1.8646 -2.7557 -0.6363 O 0 0 0 0 0 0 1.1482 -0.6412 -0.3460 N 0 0 0 0 0 0 -0.3555 6.2211 -0.8705 H 0 0 0 0 0 0 -0.8769 6.1686 0.8177 H 0 0 0 0 0 0 0.8429 6.2157 0.4251 H 0 0 0 0 0 0 1.9531 4.1311 0.7013 H 0 0 0 0 0 0 1.9931 1.6762 0.6501 H 0 0 0 0 0 0 -2.1451 1.6525 -0.6360 H 0 0 0 0 0 0 -2.1299 -3.2047 0.4548 H 0 0 0 0 0 0 -2.5599 -5.8902 0.0862 H 0 0 0 0 0 0 -0.8023 -7.9934 -0.0441 H 0 0 0 0 0 0 1.3307 -9.0504 0.0985 H 0 0 0 0 0 0 3.5898 -10.0427 0.0189 H 0 0 0 0 0 0 5.5953 -8.5826 -0.1642 H 0 0 0 0 0 0 5.3233 -6.1106 -0.2694 H 0 0 0 0 0 0 3.0719 -5.1011 -0.1938 H 0 0 0 0 0 0 1.9402 -0.0844 -0.6227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 42 1 0 0 0 M END > ZINC02973225 > 6.1737 > 6.13858e-05 > 1 > ZINC02973225-1616 $$$$ ZINC02977415 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -0.3832 2.7052 -1.9486 C 0 0 0 0 0 0 -0.7405 1.6141 -1.2540 C 0 0 0 0 0 0 0.0043 1.0841 -0.0475 C 0 0 0 0 0 0 -0.9865 1.2301 1.4671 S 0 0 0 0 0 0 0.1270 0.6211 2.7194 C 0 0 0 0 0 0 -0.2962 0.7689 3.9736 N 0 0 0 0 0 0 0.5451 0.2865 4.9092 C 0 0 0 0 0 0 1.7813 -0.3040 4.5553 C 0 0 0 0 0 0 2.1195 -0.4128 3.2451 N 0 0 0 0 0 0 1.2739 0.0534 2.3120 N 0 0 0 0 0 0 2.7304 -0.8046 5.5682 C 0 0 0 0 0 0 4.1230 -0.6076 5.4234 C 0 0 0 0 0 0 5.0223 -1.0449 6.4150 C 0 0 0 0 0 0 4.5369 -1.6864 7.5691 C 0 0 0 0 0 0 3.1548 -1.8984 7.7235 C 0 0 0 0 0 0 2.2560 -1.4655 6.7289 C 0 0 0 0 0 0 0.9442 -1.7214 6.8817 N 0 0 0 0 0 0 -0.0131 -0.6316 7.0285 C 0 0 2 0 0 0 -0.9888 -1.0358 6.7507 H 0 0 0 0 0 0 0.1780 0.4933 6.2159 O 0 0 0 0 0 0 -0.0351 -0.1477 8.4636 C 0 0 0 0 0 0 -0.9692 -0.7004 9.3789 C 0 0 0 0 0 0 -0.9920 -0.2893 10.7316 C 0 0 0 0 0 0 -0.0556 0.6737 11.1380 C 0 0 0 0 0 0 0.8626 1.2063 10.2576 C 0 0 0 0 0 0 0.9040 0.8152 8.9107 C 0 0 0 0 0 0 1.6489 2.1017 10.9068 O 0 0 0 0 0 0 1.1899 2.1231 12.2340 C 0 0 0 0 0 0 0.1234 1.2187 12.3677 O 0 0 0 0 0 0 0.4873 3.2851 -1.6778 H 0 0 0 0 0 0 -0.9602 3.0355 -2.8001 H 0 0 0 0 0 0 -1.6208 1.0614 -1.5503 H 0 0 0 0 0 0 0.2616 0.0381 -0.2182 H 0 0 0 0 0 0 0.9385 1.6316 0.0852 H 0 0 0 0 0 0 4.5060 -0.1044 4.5470 H 0 0 0 0 0 0 6.0836 -0.8815 6.2924 H 0 0 0 0 0 0 5.2226 -2.0181 8.3354 H 0 0 0 0 0 0 2.7851 -2.3943 8.6099 H 0 0 0 0 0 0 0.6257 -2.4452 6.2525 H 0 0 0 0 0 0 -1.6722 -1.4481 9.0427 H 0 0 0 0 0 0 -1.7009 -0.7025 11.4333 H 0 0 0 0 0 0 1.6360 1.2353 8.2374 H 0 0 0 0 0 0 1.9998 1.8359 12.9056 H 0 0 0 0 0 0 0.8505 3.1283 12.4865 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02977415 > 18_R_20_17_21_19 > 35.9547 > 6.23988e-05 > 1 > 18_R_20_17_21_19 > 18_R_20_17_21_19 > ZINC02977415-1617 $$$$ ZINC02977640 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.9242 1.7965 -9.9303 C 0 0 0 0 0 0 3.5415 2.0625 -9.9236 C 0 0 0 0 0 0 3.0003 2.9588 -8.9821 C 0 0 0 0 0 0 3.8411 3.5907 -8.0403 C 0 0 0 0 0 0 5.2280 3.3275 -8.0556 C 0 0 0 0 0 0 5.7671 2.4302 -8.9973 C 0 0 0 0 0 0 3.2519 4.5372 -6.9993 C 0 0 0 0 0 0 2.9068 3.8427 -5.6728 C 0 0 0 0 0 0 2.5395 4.5324 -4.7242 O 0 0 0 0 0 0 3.0399 2.5060 -5.6279 N 0 0 0 0 0 0 2.8267 1.6030 -4.5521 C 0 0 0 0 0 0 1.9961 1.8939 -3.4435 C 0 0 0 0 0 0 1.8132 0.9478 -2.4065 C 0 0 0 0 0 0 2.4674 -0.3029 -2.4929 C 0 0 0 0 0 0 3.2794 -0.6032 -3.6019 C 0 0 0 0 0 0 3.4555 0.3408 -4.6300 C 0 0 0 0 0 0 4.4531 -0.0629 -5.9840 Cl 0 0 0 0 0 0 0.9797 1.2560 -1.2855 N 0 0 0 0 0 0 1.3628 1.1436 -0.0028 C 0 0 0 0 0 0 2.4530 0.7411 0.4053 O 0 0 0 0 0 0 0.2562 1.5784 0.9543 C 0 0 1 0 0 0 -0.0642 0.6954 1.5087 H 0 0 0 0 0 0 0.7274 2.6494 1.9699 C 0 0 0 0 0 0 -0.4060 3.5471 2.4214 C 0 0 0 0 0 0 -1.3895 3.9085 1.5852 C 0 0 0 0 0 0 -1.4180 3.4367 0.1463 C 0 0 0 0 0 0 -0.8804 1.9918 -0.0036 C 0 0 1 0 0 0 -1.7125 1.2989 0.1280 H 0 0 0 0 0 0 -0.2748 1.7285 -1.3793 C 0 0 0 0 0 0 -0.9119 1.9195 -2.4156 O 0 0 0 0 0 0 5.3387 1.1072 -10.6518 H 0 0 0 0 0 0 2.8955 1.5772 -10.6411 H 0 0 0 0 0 0 1.9367 3.1524 -8.9829 H 0 0 0 0 0 0 5.8833 3.8048 -7.3403 H 0 0 0 0 0 0 6.8282 2.2260 -9.0029 H 0 0 0 0 0 0 2.3490 5.0055 -7.3923 H 0 0 0 0 0 0 3.9573 5.3442 -6.7984 H 0 0 0 0 0 0 3.4388 2.0965 -6.4636 H 0 0 0 0 0 0 1.4844 2.8429 -3.3811 H 0 0 0 0 0 0 2.3516 -1.0409 -1.7117 H 0 0 0 0 0 0 3.7722 -1.5620 -3.6649 H 0 0 0 0 0 0 1.1582 2.1554 2.8418 H 0 0 0 0 0 0 1.5151 3.2802 1.5532 H 0 0 0 0 0 0 -0.3670 3.9398 3.4282 H 0 0 0 0 0 0 -2.1589 4.5980 1.9046 H 0 0 0 0 0 0 -0.8445 4.1443 -0.4557 H 0 0 0 0 0 0 -2.4439 3.4804 -0.2219 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 18 29 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC02977640 > 21_S_19_27_23_22 > 27_R_29_21_26_28 > 45.9824 > 0.000116718 > 1 > 21_S_19_27_23_22 > 27_R_29_21_26_28 > 21_S_19_27_23_22 > 27_R_29_21_26_28 > ZINC02977640-1618 $$$$ ZINC02977641 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.8589 3.0764 2.6606 C 0 0 0 0 0 0 1.0306 2.2243 1.9054 C 0 0 0 0 0 0 1.5617 1.5096 0.8145 C 0 0 0 0 0 0 2.9246 1.6474 0.4727 C 0 0 0 0 0 0 3.7535 2.4966 1.2376 C 0 0 0 0 0 0 3.2203 3.2111 2.3274 C 0 0 0 0 0 0 3.4939 0.8987 -0.7280 C 0 0 0 0 0 0 3.4691 1.7223 -2.0249 C 0 0 0 0 0 0 4.0154 1.2636 -3.0258 O 0 0 0 0 0 0 2.8517 2.9155 -1.9821 N 0 0 0 0 0 0 2.6948 3.8978 -2.9962 C 0 0 0 0 0 0 2.7575 3.6053 -4.3797 C 0 0 0 0 0 0 2.5827 4.6249 -5.3469 C 0 0 0 0 0 0 2.3344 5.9476 -4.9107 C 0 0 0 0 0 0 2.2523 6.2394 -3.5369 C 0 0 0 0 0 0 2.4259 5.2208 -2.5825 C 0 0 0 0 0 0 2.3102 5.6108 -0.9014 Cl 0 0 0 0 0 0 2.6585 4.3199 -6.7435 N 0 0 0 0 0 0 2.0639 3.2603 -7.3320 C 0 0 0 0 0 0 1.2256 2.5032 -6.8433 O 0 0 0 0 0 0 2.5753 3.1182 -8.7573 C 0 0 1 0 0 0 3.4414 2.4564 -8.6858 H 0 0 0 0 0 0 1.6935 2.6148 -9.9085 C 0 0 0 0 0 0 2.4400 2.8606 -11.2243 C 0 0 0 0 0 0 3.5106 3.6844 -11.3388 C 0 0 0 0 0 0 4.0807 4.5040 -10.1759 C 0 0 0 0 0 0 3.0369 4.5277 -9.0507 C 0 0 2 0 0 0 2.1899 5.1259 -9.3940 H 0 0 0 0 0 0 3.3476 5.0411 -7.6529 C 0 0 0 0 0 0 4.1004 5.9923 -7.4431 O 0 0 0 0 0 0 1.4504 3.6260 3.4965 H 0 0 0 0 0 0 -0.0136 2.1199 2.1628 H 0 0 0 0 0 0 0.9159 0.8615 0.2386 H 0 0 0 0 0 0 4.7990 2.6111 0.9872 H 0 0 0 0 0 0 3.8556 3.8649 2.9075 H 0 0 0 0 0 0 4.5232 0.6042 -0.5204 H 0 0 0 0 0 0 2.9345 -0.0231 -0.8901 H 0 0 0 0 0 0 2.5337 3.1897 -1.0607 H 0 0 0 0 0 0 2.9341 2.5927 -4.7109 H 0 0 0 0 0 0 2.2021 6.7495 -5.6235 H 0 0 0 0 0 0 2.0567 7.2503 -3.2117 H 0 0 0 0 0 0 1.5001 1.5478 -9.7905 H 0 0 0 0 0 0 0.7271 3.1203 -9.9277 H 0 0 0 0 0 0 2.0761 2.3309 -12.0940 H 0 0 0 0 0 0 4.0055 3.7902 -12.2945 H 0 0 0 0 0 0 4.2907 5.5204 -10.5116 H 0 0 0 0 0 0 5.0242 4.0703 -9.8417 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 18 29 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC02977641 > 21_S_19_27_23_22 > 27_S_29_21_26_28 > 50.5832 > 0.000116721 > 1 > 21_S_19_27_23_22 > 27_S_29_21_26_28 > 21_S_19_27_23_22 > 27_S_29_21_26_28 > ZINC02977641-1619 $$$$ ZINC02977642 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.6049 3.7127 2.7666 C 0 0 0 0 0 0 2.4664 4.7558 2.3765 C 0 0 0 0 0 0 2.1190 5.5910 1.2975 C 0 0 0 0 0 0 0.9092 5.3824 0.6003 C 0 0 0 0 0 0 0.0448 4.3399 0.9991 C 0 0 0 0 0 0 0.3935 3.5064 2.0791 C 0 0 0 0 0 0 0.5479 6.2659 -0.5895 C 0 0 0 0 0 0 1.1399 5.7685 -1.9173 C 0 0 0 0 0 0 1.0154 6.4704 -2.9184 O 0 0 0 0 0 0 1.7758 4.5845 -1.9000 N 0 0 0 0 0 0 2.4396 3.8907 -2.9469 C 0 0 0 0 0 0 2.1575 4.0968 -4.3187 C 0 0 0 0 0 0 2.8444 3.3676 -5.3196 C 0 0 0 0 0 0 3.8173 2.4175 -4.9290 C 0 0 0 0 0 0 4.0873 2.1958 -3.5662 C 0 0 0 0 0 0 3.3997 2.9233 -2.5781 C 0 0 0 0 0 0 3.7487 2.6208 -0.9113 Cl 0 0 0 0 0 0 2.5587 3.5913 -6.7044 N 0 0 0 0 0 0 1.3179 3.6965 -7.2257 C 0 0 0 0 0 0 0.2480 3.4381 -6.6747 O 0 0 0 0 0 0 1.4107 4.1868 -8.6624 C 0 0 2 0 0 0 1.3591 5.2760 -8.5968 H 0 0 0 0 0 0 0.4343 3.7357 -9.7575 C 0 0 0 0 0 0 0.9853 4.2012 -11.1098 C 0 0 0 0 0 0 2.2621 4.6162 -11.2988 C 0 0 0 0 0 0 3.3234 4.6315 -10.1931 C 0 0 0 0 0 0 2.8156 3.7668 -9.0309 C 0 0 1 0 0 0 2.8105 2.7273 -9.3660 H 0 0 0 0 0 0 3.4913 3.7436 -7.6682 C 0 0 0 0 0 0 4.7113 3.8273 -7.5266 O 0 0 0 0 0 0 1.8729 3.0717 3.5941 H 0 0 0 0 0 0 3.3958 4.9141 2.9046 H 0 0 0 0 0 0 2.7901 6.3859 1.0029 H 0 0 0 0 0 0 -0.8857 4.1698 0.4754 H 0 0 0 0 0 0 -0.2681 2.7068 2.3802 H 0 0 0 0 0 0 -0.5360 6.3253 -0.6920 H 0 0 0 0 0 0 0.8984 7.2826 -0.4092 H 0 0 0 0 0 0 1.8730 4.1745 -0.9793 H 0 0 0 0 0 0 1.4053 4.8130 -4.6144 H 0 0 0 0 0 0 4.3631 1.8487 -5.6686 H 0 0 0 0 0 0 4.8270 1.4648 -3.2757 H 0 0 0 0 0 0 -0.5469 4.1814 -9.5884 H 0 0 0 0 0 0 0.3034 2.6528 -9.7607 H 0 0 0 0 0 0 0.2954 4.1941 -11.9425 H 0 0 0 0 0 0 2.5757 4.9565 -12.2762 H 0 0 0 0 0 0 3.5179 5.6575 -9.8775 H 0 0 0 0 0 0 4.2601 4.2264 -10.5781 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 18 29 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC02977642 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > 50.5832 > 0.000143349 > 1 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > ZINC02977642-1620 $$$$ ZINC02977643 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.9455 1.7895 -9.9199 C 0 0 0 0 0 0 3.5593 2.0364 -9.9183 C 0 0 0 0 0 0 3.0036 2.9321 -8.9847 C 0 0 0 0 0 0 3.8333 3.5826 -8.0458 C 0 0 0 0 0 0 5.2238 3.3384 -8.0561 C 0 0 0 0 0 0 5.7774 2.4417 -8.9898 C 0 0 0 0 0 0 3.2287 4.5286 -7.0132 C 0 0 0 0 0 0 2.8902 3.8393 -5.6824 C 0 0 0 0 0 0 2.5112 4.5308 -4.7398 O 0 0 0 0 0 0 3.0416 2.5049 -5.6272 N 0 0 0 0 0 0 2.8384 1.6070 -4.5452 C 0 0 0 0 0 0 2.0013 1.8947 -3.4406 C 0 0 0 0 0 0 1.8290 0.9539 -2.3970 C 0 0 0 0 0 0 2.5007 -0.2883 -2.4726 C 0 0 0 0 0 0 3.3193 -0.5856 -3.5774 C 0 0 0 0 0 0 3.4848 0.3531 -4.6122 C 0 0 0 0 0 0 4.4910 -0.0469 -5.9609 Cl 0 0 0 0 0 0 0.9887 1.2589 -1.2802 N 0 0 0 0 0 0 -0.2719 1.7133 -1.3803 C 0 0 0 0 0 0 -0.9092 1.8877 -2.4194 O 0 0 0 0 0 0 -0.8844 1.9784 -0.0079 C 0 0 2 0 0 0 -1.7071 1.2751 0.1269 H 0 0 0 0 0 0 -1.4422 3.4168 0.1300 C 0 0 0 0 0 0 -1.4235 3.8996 1.5653 C 0 0 0 0 0 0 -0.4371 3.5581 2.4064 C 0 0 0 0 0 0 0.7096 2.6729 1.9641 C 0 0 0 0 0 0 0.2556 1.5879 0.9556 C 0 0 2 0 0 0 -0.0538 0.7048 1.5159 H 0 0 0 0 0 0 1.3703 1.1614 0.0042 C 0 0 0 0 0 0 2.4650 0.7770 0.4177 O 0 0 0 0 0 0 5.3712 1.1006 -10.6353 H 0 0 0 0 0 0 2.9217 1.5368 -10.6336 H 0 0 0 0 0 0 1.9374 3.1110 -8.9894 H 0 0 0 0 0 0 5.8708 3.8300 -7.3429 H 0 0 0 0 0 0 6.8413 2.2521 -8.9916 H 0 0 0 0 0 0 2.3204 4.9814 -7.4118 H 0 0 0 0 0 0 3.9225 5.3467 -6.8168 H 0 0 0 0 0 0 3.4481 2.0947 -6.4589 H 0 0 0 0 0 0 1.4764 2.8369 -3.3864 H 0 0 0 0 0 0 2.3932 -1.0220 -1.6861 H 0 0 0 0 0 0 3.8254 -1.5378 -3.6321 H 0 0 0 0 0 0 -0.8771 4.1277 -0.4760 H 0 0 0 0 0 0 -2.4678 3.4435 -0.2408 H 0 0 0 0 0 0 -2.2032 4.5807 1.8778 H 0 0 0 0 0 0 -0.4059 3.9588 3.4103 H 0 0 0 0 0 0 1.1451 2.1914 2.8407 H 0 0 0 0 0 0 1.4895 3.3113 1.5445 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 18 29 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC02977643 > 21_R_19_27_23_22 > 27_S_29_21_26_28 > 45.9824 > 9.52439e-05 > 1 > 21_R_19_27_23_22 > 27_S_29_21_26_28 > 21_R_19_27_23_22 > 27_S_29_21_26_28 > ZINC02977643-1621 $$$$ ZINC02978026 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 2.3116 5.3044 2.3526 C 0 0 0 0 0 0 2.7988 4.1668 1.6811 C 0 0 0 0 0 0 1.9807 3.4894 0.7568 C 0 0 0 0 0 0 0.6721 3.9510 0.4966 C 0 0 0 0 0 0 0.1849 5.0879 1.1774 C 0 0 0 0 0 0 1.0043 5.7633 2.1021 C 0 0 0 0 0 0 -0.2029 3.2373 -0.5288 C 0 0 0 0 0 0 0.0166 3.7347 -1.9660 C 0 0 0 0 0 0 -0.5464 3.1461 -2.8863 O 0 0 0 0 0 0 0.8307 4.7913 -2.1315 N 0 0 0 0 0 0 1.2419 5.4491 -3.3216 C 0 0 0 0 0 0 0.5121 5.3957 -4.5332 C 0 0 0 0 0 0 0.9670 6.0820 -5.6844 C 0 0 0 0 0 0 2.1621 6.8345 -5.6097 C 0 0 0 0 0 0 2.8810 6.9053 -4.4025 C 0 0 0 0 0 0 2.4229 6.2214 -3.2616 C 0 0 0 0 0 0 3.3252 6.3358 -1.7905 Cl 0 0 0 0 0 0 0.2247 6.0124 -6.9049 N 0 0 0 0 0 0 -1.0901 6.2807 -7.0068 C 0 0 0 0 0 0 -1.8334 6.6685 -6.1052 O 0 0 0 0 0 0 -1.5930 6.0784 -8.4353 C 0 0 1 0 0 0 -2.3573 5.3005 -8.4500 H 0 0 0 0 0 0 -2.0405 7.3708 -9.1789 C 0 0 1 0 0 0 -2.7521 8.0116 -8.6556 H 0 0 0 0 0 0 -0.6904 8.0236 -9.5222 C 0 0 0 0 0 0 -0.1844 6.7832 -10.2786 C 0 0 1 0 0 0 0.7915 6.8895 -10.7552 H 0 0 0 0 0 0 -0.3111 5.6722 -9.1956 C 0 0 1 0 0 0 -0.3755 4.6726 -9.6269 H 0 0 0 0 0 0 0.7540 5.6934 -8.1002 C 0 0 0 0 0 0 1.9366 5.4478 -8.3400 O 0 0 0 0 0 0 -1.3493 6.5981 -11.2314 C 0 0 0 0 0 0 -2.4588 6.9493 -10.5740 C 0 0 0 0 0 0 2.9407 5.8242 3.0609 H 0 0 0 0 0 0 3.8021 3.8147 1.8739 H 0 0 0 0 0 0 2.3663 2.6199 0.2428 H 0 0 0 0 0 0 -0.8158 5.4514 0.9893 H 0 0 0 0 0 0 0.6305 6.6354 2.6192 H 0 0 0 0 0 0 -0.0047 2.1656 -0.4955 H 0 0 0 0 0 0 -1.2549 3.3660 -0.2727 H 0 0 0 0 0 0 1.2874 5.1052 -1.2840 H 0 0 0 0 0 0 -0.4089 4.8347 -4.5896 H 0 0 0 0 0 0 2.5356 7.3639 -6.4751 H 0 0 0 0 0 0 3.7900 7.4857 -4.3502 H 0 0 0 0 0 0 -0.0877 8.3178 -8.6615 H 0 0 0 0 0 0 -0.7951 8.8999 -10.1669 H 0 0 0 0 0 0 -1.2679 6.2208 -12.2413 H 0 0 0 0 0 0 -3.4789 6.9205 -10.9312 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 18 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 32 33 2 0 0 0 32 47 1 0 0 0 33 48 1 0 0 0 M END > ZINC02978026 > 21_S_19_28_23_22 > 23_S_21_33_25_24 > 26_R_28_32_25_27 > 28_R_30_21_26_29 > 91.6204 > 0.000142197 > 1 > 21_S_19_28_23_22 > 23_S_21_33_25_24 > 26_R_28_32_25_27 > 28_R_30_21_26_29 > 21_S_19_28_23_22 > 23_S_21_33_25_24 > 26_R_28_32_25_27 > 28_R_30_21_26_29 > ZINC02978026-1622 $$$$ ZINC02978734 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.1970 1.4499 3.2038 C 0 0 0 0 0 0 3.5911 1.0587 1.8668 C 0 0 0 0 0 0 4.1559 -0.0258 1.1646 C 0 0 0 0 0 0 3.6231 -0.4309 -0.0703 C 0 0 0 0 0 0 2.5128 0.2402 -0.6079 C 0 0 0 0 0 0 1.9304 1.3263 0.0831 C 0 0 0 0 0 0 2.4801 1.7549 1.3234 C 0 0 0 0 0 0 1.8835 2.9454 2.0679 C 0 0 0 0 0 0 0.7925 1.9601 -0.4917 N 0 0 0 0 0 0 0.8455 2.7359 -1.6058 C 0 0 0 0 0 0 1.8225 3.0489 -2.2865 O 0 0 0 0 0 0 -0.5476 3.1712 -1.8751 C 0 0 0 0 0 0 -1.0650 3.9909 -2.8895 C 0 0 0 0 0 0 -2.4613 4.2258 -2.8782 C 0 0 0 0 0 0 -3.3006 3.6449 -1.8783 C 0 0 0 0 0 0 -2.7322 2.8298 -0.8670 C 0 0 0 0 0 0 -1.3454 2.6185 -0.9092 C 0 0 0 0 0 0 -0.4720 1.8258 -0.0118 C 0 0 0 0 0 0 -0.8679 1.2009 0.9729 O 0 0 0 0 0 0 -4.7041 3.8516 -1.8080 N 0 0 0 0 0 0 -5.5599 4.3589 -2.7142 C 0 0 0 0 0 0 -5.2354 4.7606 -3.8286 O 0 0 0 0 0 0 -7.0405 4.4220 -2.3114 C 0 0 0 0 0 0 -7.3048 3.9539 -0.9085 C 0 0 0 0 0 0 -7.3722 4.7135 0.2327 C 0 0 0 0 0 0 -7.6174 3.9403 1.4045 C 0 0 0 0 0 0 -7.7388 2.6018 1.1397 C 0 0 0 0 0 0 -7.5660 2.2630 -0.5587 S 0 0 0 0 0 0 3.4242 1.5333 3.9682 H 0 0 0 0 0 0 4.9182 0.7074 3.5462 H 0 0 0 0 0 0 4.7151 2.4056 3.1216 H 0 0 0 0 0 0 5.0056 -0.5558 1.5702 H 0 0 0 0 0 0 4.0637 -1.2609 -0.6031 H 0 0 0 0 0 0 2.1111 -0.0885 -1.5558 H 0 0 0 0 0 0 1.0906 2.6074 2.7357 H 0 0 0 0 0 0 2.6284 3.4732 2.6615 H 0 0 0 0 0 0 1.4667 3.6833 1.3837 H 0 0 0 0 0 0 -0.4223 4.4239 -3.6435 H 0 0 0 0 0 0 -2.8665 4.8638 -3.6493 H 0 0 0 0 0 0 -3.3291 2.3752 -0.0883 H 0 0 0 0 0 0 -5.1630 3.5344 -0.9653 H 0 0 0 0 0 0 -7.3852 5.4491 -2.4341 H 0 0 0 0 0 0 -7.6121 3.8203 -3.0185 H 0 0 0 0 0 0 -7.2511 5.7873 0.2692 H 0 0 0 0 0 0 -7.6973 4.3879 2.3853 H 0 0 0 0 0 0 -7.9312 1.7948 1.8337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 M END > ZINC02978734 > 45.1435 > 7.95353e-05 > 1 > ZINC02978734-1623 $$$$ ZINC02982441 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 2.3707 5.3043 0.1570 C 0 0 0 0 0 0 2.3356 3.8873 0.2418 O 0 0 0 0 0 0 1.1105 3.2622 0.1691 C 0 0 0 0 0 0 1.1062 1.8562 0.2539 C 0 0 0 0 0 0 -0.1000 1.1314 0.1890 C 0 0 0 0 0 0 -1.3312 1.8060 0.0370 C 0 0 0 0 0 0 -1.3312 3.2148 -0.0484 C 0 0 0 0 0 0 -0.1244 3.9396 0.0166 C 0 0 0 0 0 0 -2.5942 1.0690 -0.0323 C 0 0 0 0 0 0 -3.8233 1.5955 -0.1725 N 0 0 0 0 0 0 -4.6430 0.4860 -0.1818 C 0 0 0 0 0 0 -6.0420 0.3395 -0.2980 C 0 0 0 0 0 0 -6.6363 -0.9473 -0.2831 C 0 0 0 0 0 0 -5.8134 -2.0963 -0.1316 C 0 0 0 0 0 0 -4.4144 -1.9664 -0.0130 C 0 0 0 0 0 0 -3.8616 -0.6788 -0.0425 C 0 0 0 0 0 0 -2.5388 -0.2995 0.0544 O 0 0 0 0 0 0 -8.0540 -1.0112 -0.3909 N 0 0 0 0 0 0 -8.8557 -2.0591 -0.6624 C 0 0 0 0 0 0 -8.4564 -3.1858 -0.9510 O 0 0 0 0 0 0 -10.3094 -1.7811 -0.6849 C 0 0 0 0 0 0 -11.3329 -2.5071 -1.2382 C 0 0 0 0 0 0 -12.6170 -1.9191 -1.0338 C 0 0 0 0 0 0 -12.5600 -0.7526 -0.3158 C 0 0 0 0 0 0 -10.9218 -0.3555 0.1305 S 0 0 0 0 0 0 1.9741 5.6565 -0.7962 H 0 0 0 0 0 0 1.8146 5.7665 0.9738 H 0 0 0 0 0 0 3.4040 5.6434 0.2290 H 0 0 0 0 0 0 2.0418 1.3288 0.3702 H 0 0 0 0 0 0 -0.0725 0.0536 0.2565 H 0 0 0 0 0 0 -2.2663 3.7441 -0.1650 H 0 0 0 0 0 0 -0.1752 5.0152 -0.0533 H 0 0 0 0 0 0 -6.6328 1.2346 -0.4071 H 0 0 0 0 0 0 -6.2381 -3.0906 -0.1005 H 0 0 0 0 0 0 -3.7811 -2.8329 0.0982 H 0 0 0 0 0 0 -8.5502 -0.1442 -0.2642 H 0 0 0 0 0 0 -11.1926 -3.4335 -1.7770 H 0 0 0 0 0 0 -13.5229 -2.3708 -1.4131 H 0 0 0 0 0 0 -13.3753 -0.1089 -0.0159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 M END > ZINC02982441 > 23.8117 > 0.000117248 > 1 > ZINC02982441-1624 $$$$ ZINC02982548 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 14.4249 1.2336 1.0300 C 0 0 0 0 0 0 12.9360 1.5464 0.8717 C 0 0 0 0 0 0 12.2209 0.3194 0.8594 O 0 0 0 0 0 0 10.8508 0.3613 0.7237 C 0 0 0 0 0 0 10.1745 -0.8736 0.7130 C 0 0 0 0 0 0 8.7735 -0.9297 0.5787 C 0 0 0 0 0 0 8.0158 0.2569 0.4517 C 0 0 0 0 0 0 8.6938 1.4978 0.4622 C 0 0 0 0 0 0 10.0955 1.5527 0.5966 C 0 0 0 0 0 0 6.5991 0.2038 0.3158 N 0 0 0 0 0 0 5.9071 -0.9880 0.2994 N 0 0 0 0 0 0 4.6591 -0.5566 0.1578 C 0 0 0 0 0 0 3.4944 -1.3351 0.0803 C 0 0 0 0 0 0 2.2580 -0.6665 -0.0681 C 0 0 0 0 0 0 2.2013 0.7553 -0.1446 C 0 0 0 0 0 0 3.3990 1.5066 -0.0520 C 0 0 0 0 0 0 4.6129 0.8153 0.0952 C 0 0 0 0 0 0 5.8293 1.3412 0.1935 N 0 0 0 0 0 0 0.9880 1.4865 -0.2754 N 0 0 0 0 0 0 -0.2260 1.0692 -0.6776 C 0 0 0 0 0 0 -0.4688 -0.0639 -1.0875 O 0 0 0 0 0 0 -1.2983 2.0894 -0.6926 C 0 0 0 0 0 0 -2.5074 2.0818 -1.3397 C 0 0 0 0 0 0 -3.2875 3.2509 -1.0921 C 0 0 0 0 0 0 -2.6673 4.1357 -0.2484 C 0 0 0 0 0 0 -1.1093 3.5448 0.2657 S 0 0 0 0 0 0 15.0173 2.1483 1.0450 H 0 0 0 0 0 0 14.6133 0.6958 1.9594 H 0 0 0 0 0 0 14.7826 0.6148 0.2068 H 0 0 0 0 0 0 12.7729 2.0920 -0.0590 H 0 0 0 0 0 0 12.6029 2.1733 1.7003 H 0 0 0 0 0 0 10.7393 -1.7894 0.8090 H 0 0 0 0 0 0 8.2847 -1.8930 0.5739 H 0 0 0 0 0 0 8.1401 2.4202 0.3666 H 0 0 0 0 0 0 10.5660 2.5237 0.5989 H 0 0 0 0 0 0 3.5422 -2.4123 0.1358 H 0 0 0 0 0 0 1.3625 -1.2679 -0.1141 H 0 0 0 0 0 0 3.3977 2.5851 -0.0980 H 0 0 0 0 0 0 1.0402 2.4706 -0.0670 H 0 0 0 0 0 0 -2.8463 1.2761 -1.9756 H 0 0 0 0 0 0 -4.2636 3.3945 -1.5338 H 0 0 0 0 0 0 -3.0303 5.0899 0.1077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC02982548 > 27.0452 > 5.9992e-05 > 1 > ZINC02982548-1625 $$$$ ZINC02992967 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.0524 1.4704 -5.9477 C 0 0 0 0 0 0 4.1365 1.4806 -4.4353 C 0 0 0 0 0 0 3.6536 2.5904 -3.7092 C 0 0 0 0 0 0 3.7351 2.6025 -2.3025 C 0 0 0 0 0 0 4.2961 1.5026 -1.6253 C 0 0 0 0 0 0 4.7875 0.3953 -2.3449 C 0 0 0 0 0 0 4.7066 0.3852 -3.7518 C 0 0 0 0 0 0 4.3810 1.5112 0.1673 S 0 0 0 0 0 0 4.6512 2.8869 0.6148 O 0 0 0 0 0 0 5.2301 0.3931 0.6038 O 0 0 0 0 0 0 2.7573 1.1529 0.6379 N 0 0 2 0 0 0 2.1771 -0.1606 0.3412 C 0 0 2 0 0 0 2.6711 -0.5934 -0.5291 H 0 0 0 0 0 0 0.7722 0.2033 -0.0502 C 0 0 0 0 0 0 0.6245 1.5313 -0.0342 C 0 0 0 0 0 0 1.8055 2.1286 0.3610 N 0 0 0 0 0 0 -0.5758 2.2651 -0.3017 C 0 0 0 0 0 0 -0.5953 3.6278 -0.4583 C 0 0 0 0 0 0 -1.9072 4.1185 -0.7318 C 0 0 0 0 0 0 -2.8508 3.1230 -0.7847 C 0 0 0 0 0 0 -2.1522 1.5493 -0.5041 S 0 0 0 0 0 0 2.2472 -1.1305 1.5106 C 0 0 0 0 0 0 1.6407 -0.8083 2.7427 C 0 0 0 0 0 0 1.7029 -1.7060 3.8264 C 0 0 0 0 0 0 2.3783 -2.9445 3.6928 C 0 0 0 0 0 0 2.9851 -3.2566 2.4602 C 0 0 0 0 0 0 2.9243 -2.3595 1.3763 C 0 0 0 0 0 0 2.4877 -3.8817 4.6967 O 0 0 0 0 0 0 1.9273 -3.5720 5.9639 C 0 0 0 0 0 0 4.9456 1.9248 -6.3774 H 0 0 0 0 0 0 3.9689 0.4518 -6.3279 H 0 0 0 0 0 0 3.1824 2.0294 -6.2937 H 0 0 0 0 0 0 3.2212 3.4355 -4.2258 H 0 0 0 0 0 0 3.3690 3.4454 -1.7352 H 0 0 0 0 0 0 5.2250 -0.4383 -1.8147 H 0 0 0 0 0 0 5.0861 -0.4644 -4.3017 H 0 0 0 0 0 0 0.0185 -0.5308 -0.2938 H 0 0 0 0 0 0 1.8604 3.0641 0.7426 H 0 0 0 0 0 0 0.2611 4.2822 -0.3931 H 0 0 0 0 0 0 -2.1089 5.1698 -0.8803 H 0 0 0 0 0 0 -3.9110 3.2132 -0.9737 H 0 0 0 0 0 0 1.1292 0.1368 2.8568 H 0 0 0 0 0 0 1.2259 -1.4179 4.7501 H 0 0 0 0 0 0 3.5084 -4.1949 2.3498 H 0 0 0 0 0 0 3.4076 -2.6191 0.4461 H 0 0 0 0 0 0 2.3815 -2.6777 6.3928 H 0 0 0 0 0 0 0.8472 -3.4343 5.8988 H 0 0 0 0 0 0 2.1132 -4.3975 6.6508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 38 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02992967 > 12_R_11_22_14_13 > 33.9777 > 7.3757e-05 > 1 > 11_R_8_16_12 > 12_R_11_22_14_13 > 11_R_8_16_12 > 12_R_11_22_14_13 > ZINC02992967-1626 $$$$ ZINC03004551 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 4.5400 -1.2509 -3.0884 C 0 0 0 0 0 0 3.3815 -0.9085 -3.8117 C 0 0 0 0 0 0 2.9019 0.4152 -3.7888 C 0 0 0 0 0 0 3.5772 1.4023 -3.0404 C 0 0 0 0 0 0 4.7399 1.0560 -2.3194 C 0 0 0 0 0 0 5.2191 -0.2681 -2.3428 C 0 0 0 0 0 0 3.0499 2.8279 -3.0056 C 0 0 0 0 0 0 2.5365 3.2845 -1.6149 C 0 0 1 0 0 0 3.3847 3.2041 -0.9326 H 0 0 0 0 0 0 2.1265 4.7671 -1.6272 C 0 0 0 0 0 0 0.9364 5.0776 -1.6430 O 0 0 0 0 0 0 3.1392 5.6517 -1.6212 N 0 0 0 0 0 0 3.0954 7.0725 -1.6344 C 0 0 0 0 0 0 4.2712 7.7506 -2.0238 C 0 0 0 0 0 0 4.3106 9.1585 -2.0455 C 0 0 0 0 0 0 3.1774 9.9017 -1.6698 C 0 0 0 0 0 0 2.0053 9.2367 -1.2683 C 0 0 0 0 0 0 1.9622 7.8289 -1.2455 C 0 0 0 0 0 0 3.2176 11.2540 -1.6900 F 0 0 0 0 0 0 1.4356 2.4508 -1.0792 N 0 0 0 0 0 0 0.3748 1.9701 -1.7524 C 0 0 0 0 0 0 0.1463 2.0842 -2.9559 O 0 0 0 0 0 0 -0.5838 1.2253 -0.8242 C 0 0 2 0 0 0 -0.6544 0.1813 -1.1305 H 0 0 0 0 0 0 -1.9698 1.8960 -0.6431 C 0 0 1 0 0 0 -2.4510 2.1774 -1.5816 H 0 0 0 0 0 0 -2.8336 0.9902 0.2573 C 0 0 0 0 0 0 -2.1813 1.1707 1.6455 C 0 0 0 0 0 0 -1.0308 2.1549 1.3536 C 0 0 2 0 0 0 -0.6548 2.6720 2.2383 H 0 0 0 0 0 0 -1.6863 3.0600 0.3085 C 0 0 0 0 0 0 0.0625 1.4021 0.5526 C 0 0 2 0 0 0 0.3506 0.4563 1.0121 H 0 0 0 0 0 0 1.3099 2.2233 0.2353 C 0 0 0 0 0 0 2.0842 2.6088 1.1118 O 0 0 0 0 0 0 4.9083 -2.2664 -3.1071 H 0 0 0 0 0 0 2.8598 -1.6605 -4.3858 H 0 0 0 0 0 0 2.0092 0.6685 -4.3443 H 0 0 0 0 0 0 5.2688 1.8004 -1.7425 H 0 0 0 0 0 0 6.1087 -0.5307 -1.7886 H 0 0 0 0 0 0 2.2930 2.9698 -3.7778 H 0 0 0 0 0 0 3.8731 3.4726 -3.3157 H 0 0 0 0 0 0 4.0600 5.2456 -1.6521 H 0 0 0 0 0 0 5.1532 7.2004 -2.3169 H 0 0 0 0 0 0 5.2092 9.6743 -2.3497 H 0 0 0 0 0 0 1.1384 9.8095 -0.9745 H 0 0 0 0 0 0 1.0494 7.3545 -0.9180 H 0 0 0 0 0 0 -3.8698 1.3319 0.2728 H 0 0 0 0 0 0 -2.8331 -0.0492 -0.0740 H 0 0 0 0 0 0 -1.8278 0.2290 2.0678 H 0 0 0 0 0 0 -2.8934 1.6027 2.3506 H 0 0 0 0 0 0 -1.0256 3.8252 -0.1033 H 0 0 0 0 0 0 -2.5912 3.5535 0.6693 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 20 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 20 34 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 31 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 35 2 0 0 0 M END > ZINC03004551 > 8_S_20_10_7_9 > 23_R_21_32_25_24 > 25_S_23_31_27_26 > 29_R_32_31_28_30 > 32_S_34_23_29_33 > 31.1332 > 5.75863e-05 > 1 > 8_S_20_10_7_9 > 23_R_21_32_25_24 > 25_S_23_31_27_26 > 29_R_32_31_28_30 > 32_S_34_23_29_33 > 8_S_20_10_7_9 > 23_R_21_32_25_24 > 25_S_23_31_27_26 > 29_R_32_31_28_30 > 32_S_34_23_29_33 > ZINC03004551-1627 $$$$ ZINC03008323 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.3714 1.2263 3.3909 C 0 0 0 0 0 0 0.7841 0.6521 2.0464 C 0 0 0 0 0 0 1.1633 1.5421 1.0193 C 0 0 0 0 0 0 1.5308 1.0565 -0.2476 C 0 0 0 0 0 0 1.5190 -0.3264 -0.4963 C 0 0 0 0 0 0 1.1469 -1.2289 0.5210 C 0 0 0 0 0 0 0.7841 -0.7473 1.8070 C 0 0 0 0 0 0 0.3883 -1.7217 2.9122 C 0 0 0 0 0 0 1.1727 -2.6104 0.2221 N 0 0 0 0 0 0 2.2742 -3.4068 -0.0506 C 0 0 0 0 0 0 1.8224 -4.6780 -0.2788 C 0 0 0 0 0 0 0.4356 -4.5520 -0.1243 C 0 0 0 0 0 0 0.0233 -3.3317 0.1778 N 0 0 0 0 0 0 -0.4044 -5.7673 -0.2877 C 0 0 0 0 0 0 0.8390 -7.0977 -0.5013 S 0 0 0 0 0 0 2.3381 -6.0423 -0.5987 C 0 0 0 0 0 0 3.5353 -2.9062 -0.0187 N 0 0 0 0 0 0 4.6838 -3.4324 -0.4639 C 0 0 0 0 0 0 4.8066 -4.5267 -1.0061 O 0 0 0 0 0 0 5.8783 -2.5466 -0.2678 C 0 0 0 0 0 0 6.1385 -2.0052 1.0139 C 0 0 0 0 0 0 7.2885 -1.2260 1.2424 C 0 0 0 0 0 0 8.1950 -0.9884 0.1940 C 0 0 0 0 0 0 7.9439 -1.5220 -1.0843 C 0 0 0 0 0 0 6.7860 -2.2929 -1.3323 C 0 0 0 0 0 0 6.5399 -2.7778 -2.7022 N 0 3 0 0 0 0 7.4613 -3.3504 -3.2734 O 0 0 0 0 0 0 5.4613 -2.5055 -3.2211 O 0 5 0 0 0 0 1.1167 0.9926 4.1513 H 0 0 0 0 0 0 0.2676 2.3108 3.3462 H 0 0 0 0 0 0 -0.5897 0.8179 3.7051 H 0 0 0 0 0 0 1.1648 2.6086 1.1948 H 0 0 0 0 0 0 1.8092 1.7456 -1.0319 H 0 0 0 0 0 0 1.7846 -0.6971 -1.4763 H 0 0 0 0 0 0 -0.6814 -1.9247 2.8574 H 0 0 0 0 0 0 0.9138 -2.6719 2.8197 H 0 0 0 0 0 0 0.6162 -1.3387 3.9055 H 0 0 0 0 0 0 -1.0268 -5.9544 0.5873 H 0 0 0 0 0 0 -1.0421 -5.6942 -1.1686 H 0 0 0 0 0 0 3.0915 -6.3883 0.1091 H 0 0 0 0 0 0 2.7600 -6.0988 -1.6027 H 0 0 0 0 0 0 3.6043 -1.9651 0.3353 H 0 0 0 0 0 0 5.4700 -2.2073 1.8394 H 0 0 0 0 0 0 7.4839 -0.8227 2.2264 H 0 0 0 0 0 0 9.0832 -0.3977 0.3688 H 0 0 0 0 0 0 8.6373 -1.3328 -1.8917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC03008323 > 21.5154 > 0.00011552 > 1 > ZINC03008323-1628 $$$$ ZINC03014856 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -1.8846 -2.7951 5.2222 C 0 0 0 0 0 0 -1.5408 -2.5028 3.8889 C 0 0 0 0 0 0 -2.4010 -2.8820 2.8330 C 0 0 0 0 0 0 -3.5934 -3.5754 3.1295 C 0 0 0 0 0 0 -3.9503 -3.8724 4.4667 C 0 0 0 0 0 0 -3.0835 -3.4728 5.5110 C 0 0 0 0 0 0 -5.1645 -4.5719 4.7554 N 0 0 0 0 0 0 -6.3665 -4.2542 4.2387 C 0 0 0 0 0 0 -6.6219 -3.3151 3.4843 O 0 0 0 0 0 0 -7.4555 -5.2081 4.7265 C 0 0 1 0 0 0 -8.2183 -4.6494 5.2699 H 0 0 0 0 0 0 -8.0616 -6.1461 3.6419 C 0 0 1 0 0 0 -8.4120 -5.6681 2.7256 H 0 0 0 0 0 0 -6.9421 -7.1853 3.4590 C 0 0 0 0 0 0 -6.9315 -7.5640 4.9501 C 0 0 1 0 0 0 -6.2546 -8.3753 5.2229 H 0 0 0 0 0 0 -6.6746 -6.1871 5.6298 C 0 0 1 0 0 0 -7.0099 -6.1634 6.6672 H 0 0 0 0 0 0 -5.2417 -5.6648 5.5374 C 0 0 0 0 0 0 -4.3144 -6.2147 6.1327 O 0 0 0 0 0 0 -8.4064 -7.8692 5.1251 C 0 0 0 0 0 0 -9.0820 -7.0216 4.3429 C 0 0 0 0 0 0 -2.0459 -2.5964 1.4032 C 0 0 0 0 0 0 -2.3723 -3.3599 0.4968 O 0 0 0 0 0 0 -1.4150 -1.4378 1.1912 N 0 0 0 0 0 0 -1.0186 -0.9472 -0.1178 C 0 0 0 0 0 0 -0.0142 0.1524 -0.0004 C 0 0 0 0 0 0 1.1505 0.1532 0.7257 C 0 0 0 0 0 0 1.8761 1.3761 0.6211 C 0 0 0 0 0 0 1.2537 2.2932 -0.1841 C 0 0 0 0 0 0 -0.2377 1.6698 -0.8333 S 0 0 0 0 0 0 -1.2237 -2.5075 6.0270 H 0 0 0 0 0 0 -0.6068 -1.9995 3.6855 H 0 0 0 0 0 0 -4.2361 -3.8756 2.3125 H 0 0 0 0 0 0 -3.3252 -3.6935 6.5411 H 0 0 0 0 0 0 -6.0006 -6.7878 3.0762 H 0 0 0 0 0 0 -7.2360 -8.0159 2.8124 H 0 0 0 0 0 0 -8.8072 -8.6217 5.7897 H 0 0 0 0 0 0 -10.1536 -6.9324 4.2310 H 0 0 0 0 0 0 -1.2499 -0.8408 1.9846 H 0 0 0 0 0 0 -1.9063 -0.6002 -0.6490 H 0 0 0 0 0 0 -0.5980 -1.7614 -0.7112 H 0 0 0 0 0 0 1.5050 -0.6773 1.3193 H 0 0 0 0 0 0 2.8155 1.5357 1.1314 H 0 0 0 0 0 0 1.5766 3.2926 -0.4399 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 30 2 0 0 0 29 44 1 0 0 0 30 31 1 0 0 0 30 45 1 0 0 0 M END > ZINC03014856 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > 77.2192 > 8.67331e-05 > 1 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > ZINC03014856-1629 $$$$ ZINC03016368 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -5.9087 -1.2649 -0.5332 C 0 0 0 0 0 0 -4.7480 -0.3464 -0.1896 C 0 0 0 0 0 0 -4.9106 0.8814 0.5050 C 0 0 0 0 0 0 -3.7466 1.6366 0.7742 C 0 0 0 0 0 0 -2.4941 1.1720 0.3298 C 0 0 0 0 0 0 -1.2525 1.9308 0.5797 C 0 0 0 0 0 0 -1.2513 3.0115 1.1724 O 0 0 0 0 0 0 -0.0152 1.3017 0.0630 C 0 0 0 0 0 0 1.2353 1.9310 0.2521 C 0 0 0 0 0 0 2.4096 1.3334 -0.2390 C 0 0 0 0 0 0 2.3420 0.1051 -0.9211 C 0 0 0 0 0 0 1.0982 -0.5268 -1.1129 C 0 0 0 0 0 0 -0.0848 0.0647 -0.6242 C 0 0 0 0 0 0 -1.2746 -0.5907 -0.8376 O 0 0 0 0 0 0 -2.4462 -0.0508 -0.3637 C 0 0 0 0 0 0 -3.5446 -0.7886 -0.6181 N 0 0 0 0 0 0 3.6045 1.9401 -0.0555 F 0 0 0 0 0 0 -6.2471 1.3613 0.9991 C 0 0 0 0 0 0 -7.0622 0.5919 1.5001 O 0 0 0 0 0 0 -6.4953 2.6634 0.8251 N 0 0 0 0 0 0 -7.7288 3.3152 1.2339 C 0 0 0 0 0 0 -7.6167 4.8248 1.1258 C 0 0 0 0 0 0 -6.5398 5.5031 1.7374 C 0 0 0 0 0 0 -6.4326 6.9035 1.6318 C 0 0 0 0 0 0 -7.4019 7.6321 0.9161 C 0 0 0 0 0 0 -8.4799 6.9601 0.3082 C 0 0 0 0 0 0 -8.5880 5.5596 0.4136 C 0 0 0 0 0 0 -6.3028 -1.7289 0.3711 H 0 0 0 0 0 0 -6.7124 -0.7111 -1.0179 H 0 0 0 0 0 0 -5.5980 -2.0618 -1.2098 H 0 0 0 0 0 0 -3.8135 2.5656 1.3231 H 0 0 0 0 0 0 1.3016 2.8749 0.7746 H 0 0 0 0 0 0 3.2471 -0.3496 -1.2961 H 0 0 0 0 0 0 1.0491 -1.4703 -1.6373 H 0 0 0 0 0 0 -5.8146 3.2387 0.3561 H 0 0 0 0 0 0 -8.5511 2.9456 0.6190 H 0 0 0 0 0 0 -7.9641 3.0547 2.2678 H 0 0 0 0 0 0 -5.7961 4.9531 2.2964 H 0 0 0 0 0 0 -5.6083 7.4199 2.1028 H 0 0 0 0 0 0 -7.3205 8.7066 0.8362 H 0 0 0 0 0 0 -9.2250 7.5199 -0.2387 H 0 0 0 0 0 0 -9.4193 5.0543 -0.0571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 16 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03016368 > -31.2868 > 0.000127927 > 1 > ZINC03016368-1630 $$$$ ZINC03018352 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 2.9991 -2.5548 3.0986 C 0 0 0 0 0 0 1.7654 -2.2060 3.6795 C 0 0 0 0 0 0 1.0403 -1.1054 3.1844 C 0 0 0 0 0 0 1.5443 -0.3468 2.1072 C 0 0 0 0 0 0 2.7816 -0.7033 1.5207 C 0 0 0 0 0 0 3.5063 -1.8047 2.0208 C 0 0 0 0 0 0 3.3336 0.0942 0.3537 C 0 0 0 0 0 0 2.2431 0.9049 -0.3600 C 0 0 0 0 0 0 1.4542 1.6762 0.6091 N 0 0 0 0 0 0 0.7417 0.8432 1.5938 C 0 0 0 0 0 0 1.5292 3.0296 0.6538 C 0 0 0 0 0 0 2.3540 3.6758 0.0082 O 0 0 0 0 0 0 0.5555 3.7818 1.5194 C 0 0 0 0 0 0 -0.8372 3.5596 1.4175 C 0 0 0 0 0 0 -1.7331 4.3007 2.2117 C 0 0 0 0 0 0 -1.2447 5.2743 3.1024 C 0 0 0 0 0 0 0.1458 5.5072 3.2134 C 0 0 0 0 0 0 1.0348 4.7773 2.3978 C 0 0 0 0 0 0 0.6874 6.5049 4.0629 N 0 0 0 0 0 0 0.4631 6.7284 5.3689 C 0 0 0 0 0 0 1.1689 7.5329 5.9725 O 0 0 0 0 0 0 -0.5464 5.9045 6.1310 C 0 0 0 0 0 0 -0.1936 5.4367 7.4181 C 0 0 0 0 0 0 -1.1003 4.6862 8.1917 C 0 0 0 0 0 0 -2.3836 4.4036 7.6904 C 0 0 0 0 0 0 -2.7583 4.8793 6.4205 C 0 0 0 0 0 0 -1.8526 5.6327 5.6470 C 0 0 0 0 0 0 -2.3810 6.1986 4.0683 S 0 0 0 0 0 0 3.5565 -3.3985 3.4792 H 0 0 0 0 0 0 1.3760 -2.7824 4.5062 H 0 0 0 0 0 0 0.0952 -0.8445 3.6386 H 0 0 0 0 0 0 4.4535 -2.0790 1.5791 H 0 0 0 0 0 0 4.1061 0.7648 0.7327 H 0 0 0 0 0 0 3.8193 -0.5783 -0.3544 H 0 0 0 0 0 0 2.6877 1.5247 -1.1408 H 0 0 0 0 0 0 1.5654 0.2234 -0.8757 H 0 0 0 0 0 0 -0.1787 0.4742 1.1402 H 0 0 0 0 0 0 0.4523 1.4125 2.4775 H 0 0 0 0 0 0 -1.2249 2.8291 0.7216 H 0 0 0 0 0 0 -2.7973 4.1338 2.1293 H 0 0 0 0 0 0 2.0986 4.9658 2.4477 H 0 0 0 0 0 0 1.4592 7.0368 3.6954 H 0 0 0 0 0 0 0.7867 5.6590 7.8167 H 0 0 0 0 0 0 -0.8115 4.3339 9.1718 H 0 0 0 0 0 0 -3.0832 3.8312 8.2821 H 0 0 0 0 0 0 -3.7477 4.6718 6.0396 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 28 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC03018352 > 32.9891 > 0.000116906 > 1 > ZINC03018352-1631 $$$$ ZINC03022932 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.2916 -2.9420 1.2715 C 0 0 0 0 0 0 -3.1666 -1.9878 0.9253 C 0 0 0 0 0 0 -2.8121 -0.9479 1.8083 C 0 0 0 0 0 0 -1.7659 -0.0635 1.4806 C 0 0 0 0 0 0 -1.0645 -0.2047 0.2580 C 0 0 0 0 0 0 -1.4199 -1.2559 -0.6150 C 0 0 0 0 0 0 -2.4653 -2.1398 -0.2870 C 0 0 0 0 0 0 -2.7918 -3.1385 -1.1411 F 0 0 0 0 0 0 0.0138 0.6375 -0.1341 N 0 0 0 0 0 0 0.3647 1.8465 0.3361 C 0 0 0 0 0 0 -0.2756 2.5016 1.1547 O 0 0 0 0 0 0 1.5902 2.4348 -0.3005 C 0 0 0 0 0 0 2.7043 1.6308 -0.6379 C 0 0 0 0 0 0 3.8554 2.2148 -1.2053 C 0 0 0 0 0 0 3.9164 3.6039 -1.4342 C 0 0 0 0 0 0 2.8090 4.4112 -1.0876 C 0 0 0 0 0 0 1.6582 3.8274 -0.5218 C 0 0 0 0 0 0 2.7955 6.1939 -1.3128 S 0 0 0 0 0 0 3.9918 6.6526 -2.0330 O 0 0 0 0 0 0 1.4494 6.6036 -1.7448 O 0 0 0 0 0 0 2.9587 6.7891 0.3111 N 0 0 0 0 0 0 1.8223 7.4207 0.9815 C 0 0 0 0 0 0 2.2081 7.5513 2.4696 C 0 0 0 0 0 0 3.5957 6.9820 2.4660 C 0 0 0 0 0 0 3.9547 6.5752 1.1853 C 0 0 0 0 0 0 5.2283 6.0288 0.9380 C 0 0 0 0 0 0 6.1236 5.8883 2.0215 C 0 0 0 0 0 0 5.7468 6.2933 3.3242 C 0 0 0 0 0 0 4.4708 6.8509 3.5584 C 0 0 0 0 0 0 5.0456 4.1217 -1.9715 F 0 0 0 0 0 0 -3.9139 -3.9631 1.3298 H 0 0 0 0 0 0 -4.7517 -2.6919 2.2276 H 0 0 0 0 0 0 -5.0633 -2.9080 0.5019 H 0 0 0 0 0 0 -3.3382 -0.8219 2.7435 H 0 0 0 0 0 0 -1.5179 0.7130 2.1895 H 0 0 0 0 0 0 -0.9022 -1.3975 -1.5518 H 0 0 0 0 0 0 0.5768 0.3076 -0.9006 H 0 0 0 0 0 0 2.6969 0.5667 -0.4480 H 0 0 0 0 0 0 4.7070 1.6004 -1.4593 H 0 0 0 0 0 0 0.8257 4.4636 -0.2542 H 0 0 0 0 0 0 1.6350 8.3956 0.5295 H 0 0 0 0 0 0 0.9221 6.8175 0.8579 H 0 0 0 0 0 0 1.5534 6.9660 3.1158 H 0 0 0 0 0 0 2.2138 8.5894 2.8032 H 0 0 0 0 0 0 5.5285 5.7370 -0.0578 H 0 0 0 0 0 0 7.1069 5.4752 1.8501 H 0 0 0 0 0 0 6.4434 6.1832 4.1430 H 0 0 0 0 0 0 4.1783 7.1708 4.5478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03022932 > 25.4215 > 8.36226e-05 > 1 > ZINC03022932-1632 $$$$ ZINC03025477 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 2.7750 1.1858 0.5288 C 0 0 0 0 0 0 1.4107 1.7669 0.2183 C 0 0 0 0 0 0 0.3259 0.9120 -0.0661 C 0 0 0 0 0 0 -0.9400 1.4522 -0.3641 C 0 0 0 0 0 0 -1.1266 2.8477 -0.3783 C 0 0 0 0 0 0 -0.0466 3.7078 -0.0911 C 0 0 0 0 0 0 1.2237 3.1647 0.2028 C 0 0 0 0 0 0 -0.2445 5.1034 -0.1128 N 0 0 0 0 0 0 0.1471 5.8741 0.9197 C 0 0 0 0 0 0 -0.1001 7.1772 0.8041 N 0 0 0 0 0 0 -0.7216 7.2407 -0.4345 C 0 0 0 0 0 0 -0.8311 5.9511 -1.0390 C 0 0 0 0 0 0 -1.4239 5.7713 -2.3017 C 0 0 0 0 0 0 -1.9288 6.8967 -2.9857 C 0 0 0 0 0 0 -1.8486 8.1868 -2.4014 C 0 0 0 0 0 0 -1.2353 8.3469 -1.1380 C 0 0 0 0 0 0 -2.3673 9.3990 -3.1182 C 0 0 0 0 0 0 -1.8491 10.5022 -2.9652 O 0 0 0 0 0 0 -3.4597 9.1983 -3.8574 N 0 0 0 0 0 0 -4.1476 10.2410 -4.5988 C 0 0 0 0 0 0 -5.1215 9.6547 -5.6038 C 0 0 0 0 0 0 -4.6755 8.6863 -6.5429 C 0 0 0 0 0 0 -5.5696 8.1257 -7.4837 C 0 0 0 0 0 0 -6.9041 8.5594 -7.4562 C 0 0 0 0 0 0 -7.3406 9.5017 -6.5483 C 0 0 0 0 0 0 -6.4737 10.0744 -5.6042 C 0 0 0 0 0 0 -8.6627 9.7389 -6.7394 O 0 0 0 0 0 0 -9.0503 8.9132 -7.8078 C 0 0 0 0 0 0 -7.9382 8.1755 -8.2463 O 0 0 0 0 0 0 3.3553 1.0777 -0.3879 H 0 0 0 0 0 0 3.3284 1.8316 1.2113 H 0 0 0 0 0 0 2.6845 0.2045 0.9956 H 0 0 0 0 0 0 0.4602 -0.1606 -0.0597 H 0 0 0 0 0 0 -1.7695 0.7951 -0.5816 H 0 0 0 0 0 0 -2.1017 3.2549 -0.6036 H 0 0 0 0 0 0 2.0597 3.8186 0.4059 H 0 0 0 0 0 0 0.6272 5.4672 1.7991 H 0 0 0 0 0 0 -1.4716 4.7857 -2.7394 H 0 0 0 0 0 0 -2.3601 6.7648 -3.9687 H 0 0 0 0 0 0 -1.1515 9.3320 -0.7028 H 0 0 0 0 0 0 -3.8587 8.2742 -3.8619 H 0 0 0 0 0 0 -4.6661 10.8955 -3.8961 H 0 0 0 0 0 0 -3.4249 10.8608 -5.1336 H 0 0 0 0 0 0 -3.6402 8.3763 -6.5479 H 0 0 0 0 0 0 -5.2413 7.3909 -8.2037 H 0 0 0 0 0 0 -6.8397 10.8102 -4.9033 H 0 0 0 0 0 0 -9.4274 9.5275 -8.6263 H 0 0 0 0 0 0 -9.8350 8.2315 -7.4775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03025477 > 5.66841 > 8.76727e-05 > 1 > ZINC03025477-1633 $$$$ ZINC03025712 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.7257 1.8686 0.2260 C 0 0 0 0 0 0 1.3755 2.5488 0.0945 C 0 0 0 0 0 0 1.3074 3.9042 -0.2918 C 0 0 0 0 0 0 0.0604 4.5459 -0.4180 C 0 0 0 0 0 0 -1.1306 3.8352 -0.1548 C 0 0 0 0 0 0 -1.0635 2.4796 0.2274 C 0 0 0 0 0 0 0.1826 1.8359 0.3534 C 0 0 0 0 0 0 0.2262 0.1743 0.8240 Cl 0 0 0 0 0 0 -2.3880 4.4622 -0.2842 N 0 0 0 0 0 0 -2.6316 5.6555 0.2917 C 0 0 0 0 0 0 -3.8552 6.1498 0.1196 N 0 0 0 0 0 0 -4.4599 5.1587 -0.6394 C 0 0 0 0 0 0 -3.5640 4.0796 -0.9113 C 0 0 0 0 0 0 -3.9593 2.9591 -1.6642 C 0 0 0 0 0 0 -5.2775 2.9019 -2.1626 C 0 0 0 0 0 0 -6.1840 3.9651 -1.9181 C 0 0 0 0 0 0 -5.7692 5.0769 -1.1502 C 0 0 0 0 0 0 -7.5952 3.9170 -2.4276 C 0 0 0 0 0 0 -8.5129 4.4627 -1.8196 O 0 0 0 0 0 0 -7.7568 3.3130 -3.6047 N 0 0 0 0 0 0 -9.0287 3.1823 -4.2920 C 0 0 0 0 0 0 -8.8943 2.4015 -5.5612 C 0 0 0 0 0 0 -9.7886 2.0269 -6.5252 C 0 0 0 0 0 0 -9.0529 1.2915 -7.4957 C 0 0 0 0 0 0 -7.7609 1.2701 -7.0537 C 0 0 0 0 0 0 -7.6461 1.9416 -5.8756 O 0 0 0 0 0 0 2.7905 1.0202 -0.4560 H 0 0 0 0 0 0 3.5440 2.5509 -0.0046 H 0 0 0 0 0 0 2.8677 1.5020 1.2431 H 0 0 0 0 0 0 2.2116 4.4588 -0.4978 H 0 0 0 0 0 0 0.0265 5.5807 -0.7281 H 0 0 0 0 0 0 -1.9683 1.9263 0.4326 H 0 0 0 0 0 0 -1.8873 6.1865 0.8691 H 0 0 0 0 0 0 -3.2622 2.1564 -1.8505 H 0 0 0 0 0 0 -5.5923 2.0307 -2.7214 H 0 0 0 0 0 0 -6.4658 5.8764 -0.9442 H 0 0 0 0 0 0 -6.9460 2.9417 -4.0736 H 0 0 0 0 0 0 -9.7477 2.6934 -3.6327 H 0 0 0 0 0 0 -9.4234 4.1760 -4.5090 H 0 0 0 0 0 0 -10.8447 2.2553 -6.5307 H 0 0 0 0 0 0 -9.4219 0.8357 -8.4033 H 0 0 0 0 0 0 -6.8439 0.8438 -7.4355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC03025712 > -13.4787 > 0.000104125 > 1 > ZINC03025712-1634 $$$$ ZINC03029341 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.1445 -2.8825 2.7885 C 0 0 0 0 0 0 2.4715 -1.9538 1.9567 O 0 0 0 0 0 0 3.1680 -1.2890 1.0183 C 0 0 0 0 0 0 4.3729 -1.4591 0.8191 O 0 0 0 0 0 0 2.3465 -0.3268 0.2670 C 0 0 0 0 0 0 2.6748 0.8744 -0.3401 C 0 0 0 0 0 0 1.5399 1.4377 -1.0095 C 0 0 0 0 0 0 0.3941 0.6964 -0.9021 C 0 0 0 0 0 0 0.6602 -0.7394 0.0339 S 0 0 0 0 0 0 3.9716 1.5497 -0.3199 C 0 0 0 0 0 0 4.4979 2.5535 -1.0869 C 0 0 0 0 0 0 5.8139 2.7861 -0.5899 C 0 0 0 0 0 0 5.9974 1.9074 0.4415 C 0 0 0 0 0 0 4.8627 1.1832 0.6330 O 0 0 0 0 0 0 7.1530 1.6278 1.3097 C 0 0 0 0 0 0 8.1480 2.3497 1.3245 O 0 0 0 0 0 0 7.0316 0.5198 2.0437 N 0 0 0 0 0 0 8.0314 0.0007 2.9577 C 0 0 0 0 0 0 7.6267 -1.3522 3.5202 C 0 0 0 0 0 0 7.7917 -1.6237 4.8949 C 0 0 0 0 0 0 7.4156 -2.8752 5.4213 C 0 0 0 0 0 0 6.8768 -3.8637 4.5752 C 0 0 0 0 0 0 6.7157 -3.6007 3.2015 C 0 0 0 0 0 0 7.0893 -2.3491 2.6753 C 0 0 0 0 0 0 2.4409 -3.3345 3.4871 H 0 0 0 0 0 0 3.5973 -3.6787 2.1963 H 0 0 0 0 0 0 3.9287 -2.3897 3.3652 H 0 0 0 0 0 0 1.6038 2.3771 -1.5393 H 0 0 0 0 0 0 -0.5857 0.9053 -1.3079 H 0 0 0 0 0 0 4.0057 3.0492 -1.9104 H 0 0 0 0 0 0 6.5517 3.4903 -0.9463 H 0 0 0 0 0 0 6.1775 -0.0082 1.9234 H 0 0 0 0 0 0 8.9855 -0.1040 2.4381 H 0 0 0 0 0 0 8.1843 0.7192 3.7647 H 0 0 0 0 0 0 8.2055 -0.8728 5.5527 H 0 0 0 0 0 0 7.5435 -3.0777 6.4749 H 0 0 0 0 0 0 6.5931 -4.8248 4.9792 H 0 0 0 0 0 0 6.3092 -4.3589 2.5478 H 0 0 0 0 0 0 6.9641 -2.1612 1.6178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03029341 > -6.78321 > 0.0001591 > 1 > ZINC03029341-1635 $$$$ ZINC03033008 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 5.8501 10.8632 -2.7152 C 0 0 0 0 0 0 5.3235 11.0958 -1.4173 O 0 0 0 0 0 0 5.7703 12.2004 -0.7180 C 0 0 0 0 0 0 6.7262 13.1188 -1.2201 C 0 0 0 0 0 0 7.1315 14.2220 -0.4458 C 0 0 0 0 0 0 6.5881 14.4202 0.8356 C 0 0 0 0 0 0 5.6387 13.5159 1.3454 C 0 0 0 0 0 0 5.2270 12.4043 0.5713 C 0 0 0 0 0 0 4.2772 11.4394 0.9978 N 0 0 0 0 0 0 3.5787 11.3282 2.1393 C 0 0 0 0 0 0 3.6532 12.1108 3.0832 O 0 0 0 0 0 0 2.6302 10.1352 2.2478 C 0 0 0 0 0 0 2.5980 9.0386 0.7908 S 0 0 0 0 0 0 1.4396 7.7679 1.1812 C 0 0 0 0 0 0 1.1459 6.7327 0.2940 C 0 0 0 0 0 0 0.1947 5.7662 0.7209 C 0 0 0 0 0 0 -0.0160 4.7428 -0.3039 C 0 0 0 0 0 0 -0.8582 3.6054 -0.3154 C 0 0 0 0 0 0 -0.9128 2.7333 -1.4204 C 0 0 0 0 0 0 -0.1167 2.9820 -2.5525 C 0 0 0 0 0 0 0.7323 4.1027 -2.5767 C 0 0 0 0 0 0 0.7848 4.9729 -1.4705 C 0 0 0 0 0 0 1.7800 6.4172 -1.3182 S 0 0 0 0 0 0 -0.3904 5.8491 1.9206 N 0 0 0 0 0 0 -0.0173 6.8878 2.6653 C 0 0 0 0 0 0 0.8525 7.8463 2.3782 N 0 0 0 0 0 0 6.9296 10.7090 -2.6860 H 0 0 0 0 0 0 5.4001 9.9607 -3.1290 H 0 0 0 0 0 0 5.6193 11.6864 -3.3928 H 0 0 0 0 0 0 7.1654 13.0004 -2.1983 H 0 0 0 0 0 0 7.8606 14.9176 -0.8357 H 0 0 0 0 0 0 6.8978 15.2665 1.4318 H 0 0 0 0 0 0 5.2432 13.6994 2.3323 H 0 0 0 0 0 0 4.0997 10.7106 0.3191 H 0 0 0 0 0 0 1.6228 10.5108 2.4287 H 0 0 0 0 0 0 2.9112 9.5498 3.1235 H 0 0 0 0 0 0 -1.4709 3.4122 0.5534 H 0 0 0 0 0 0 -1.5668 1.8734 -1.3970 H 0 0 0 0 0 0 -0.1572 2.3141 -3.4012 H 0 0 0 0 0 0 1.3455 4.2974 -3.4446 H 0 0 0 0 0 0 -0.4866 6.9595 3.6348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 26 2 0 0 0 14 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC03033008 > -96.327 > 0.000104904 > 1 > ZINC03033008-1636 $$$$ ZINC03039898 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 6.2237 -1.2724 0.4165 C 0 0 0 0 0 0 5.0223 -0.4381 0.5549 N 0 0 0 0 0 0 5.0050 0.4882 1.6467 C 0 0 0 0 0 0 5.4225 0.0526 2.9266 C 0 0 0 0 0 0 5.4668 0.9408 4.0234 C 0 0 0 0 0 0 5.0691 2.2849 3.8391 C 0 0 0 0 0 0 4.6600 2.7336 2.5694 C 0 0 0 0 0 0 4.6373 1.8442 1.4794 C 0 0 0 0 0 0 4.0901 2.4240 -0.0804 S 0 0 0 0 0 0 2.6190 1.4667 -0.1173 C 0 0 0 0 0 0 1.3814 2.1388 -0.0689 C 0 0 0 0 0 0 0.1783 1.4094 -0.0674 C 0 0 0 0 0 0 0.2129 0.0041 -0.1171 C 0 0 0 0 0 0 1.4503 -0.6674 -0.1630 C 0 0 0 0 0 0 2.6698 0.0494 -0.1456 C 0 0 0 0 0 0 3.9624 -0.7267 -0.2541 C 0 0 0 0 0 0 3.9862 -1.6838 -1.0335 O 0 0 0 0 0 0 5.8932 0.4339 5.3713 C 0 0 0 0 0 0 5.7149 -0.7371 5.6985 O 0 0 0 0 0 0 6.5296 1.3147 6.1457 N 0 0 0 0 0 0 7.0465 1.0194 7.4702 C 0 0 0 0 0 0 7.6659 2.2258 8.1016 C 0 0 0 0 0 0 8.2717 2.4405 9.3084 C 0 0 0 0 0 0 8.6597 3.8091 9.3283 C 0 0 0 0 0 0 8.2623 4.3320 8.1309 C 0 0 0 0 0 0 7.6543 3.3808 7.3706 O 0 0 0 0 0 0 6.0447 -2.2699 0.8198 H 0 0 0 0 0 0 6.5139 -1.3771 -0.6306 H 0 0 0 0 0 0 7.0796 -0.8412 0.9363 H 0 0 0 0 0 0 5.7090 -0.9789 3.0807 H 0 0 0 0 0 0 5.0625 2.9791 4.6670 H 0 0 0 0 0 0 4.3555 3.7609 2.4308 H 0 0 0 0 0 0 1.3559 3.2182 -0.0336 H 0 0 0 0 0 0 -0.7689 1.9278 -0.0338 H 0 0 0 0 0 0 -0.7087 -0.5605 -0.1273 H 0 0 0 0 0 0 1.4654 -1.7473 -0.2175 H 0 0 0 0 0 0 6.6892 2.2479 5.8000 H 0 0 0 0 0 0 6.2371 0.6477 8.1006 H 0 0 0 0 0 0 7.7849 0.2192 7.3988 H 0 0 0 0 0 0 8.4181 1.7015 10.0831 H 0 0 0 0 0 0 9.1661 4.3443 10.1188 H 0 0 0 0 0 0 8.3304 5.3123 7.6806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC03039898 > 18.6908 > 6.24466e-05 > 1 > ZINC03039898-1637 $$$$ ZINC03039918 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.2426 -1.0034 0.1439 C 0 0 0 0 0 0 4.9933 -0.2864 0.4332 N 0 0 0 0 0 0 4.9963 0.5746 1.5774 C 0 0 0 0 0 0 5.5602 0.1091 2.7887 C 0 0 0 0 0 0 5.6277 0.9372 3.9304 C 0 0 0 0 0 0 5.1048 2.2491 3.8629 C 0 0 0 0 0 0 4.5491 2.7279 2.6617 C 0 0 0 0 0 0 4.5040 1.9000 1.5249 C 0 0 0 0 0 0 3.7746 2.5129 0.0550 S 0 0 0 0 0 0 2.3904 1.4334 0.0824 C 0 0 0 0 0 0 1.1105 1.9906 0.2751 C 0 0 0 0 0 0 -0.0231 1.1594 0.3324 C 0 0 0 0 0 0 0.1233 -0.2327 0.1942 C 0 0 0 0 0 0 1.4030 -0.7895 0.0040 C 0 0 0 0 0 0 2.5557 0.0296 -0.0367 C 0 0 0 0 0 0 3.8935 -0.6230 -0.3003 C 0 0 0 0 0 0 3.9273 -1.5309 -1.1361 O 0 0 0 0 0 0 6.2122 0.3975 5.2042 C 0 0 0 0 0 0 6.1561 -0.7998 5.4739 O 0 0 0 0 0 0 6.8457 1.2881 5.9718 N 0 0 0 0 0 0 7.5062 0.9618 7.2241 C 0 0 0 0 0 0 7.8905 2.2165 7.9858 C 0 0 0 0 0 0 9.2253 2.4187 8.3956 C 0 0 0 0 0 0 9.5812 3.5875 9.0967 C 0 0 0 0 0 0 8.6042 4.5577 9.3924 C 0 0 0 0 0 0 7.2701 4.3584 8.9885 C 0 0 0 0 0 0 6.9136 3.1903 8.2869 C 0 0 0 0 0 0 6.1832 -2.0332 0.4987 H 0 0 0 0 0 0 6.4465 -1.0256 -0.9283 H 0 0 0 0 0 0 7.1027 -0.5275 0.6157 H 0 0 0 0 0 0 5.9436 -0.9002 2.8547 H 0 0 0 0 0 0 5.1129 2.8943 4.7293 H 0 0 0 0 0 0 4.1490 3.7302 2.6120 H 0 0 0 0 0 0 0.9988 3.0601 0.3781 H 0 0 0 0 0 0 -1.0034 1.5900 0.4766 H 0 0 0 0 0 0 -0.7457 -0.8747 0.2264 H 0 0 0 0 0 0 1.5027 -1.8594 -0.1176 H 0 0 0 0 0 0 6.9037 2.2412 5.6520 H 0 0 0 0 0 0 6.8444 0.3604 7.8507 H 0 0 0 0 0 0 8.3871 0.3516 7.0174 H 0 0 0 0 0 0 9.9833 1.6810 8.1737 H 0 0 0 0 0 0 10.6045 3.7398 9.4088 H 0 0 0 0 0 0 8.8779 5.4531 9.9319 H 0 0 0 0 0 0 6.5198 5.1006 9.2204 H 0 0 0 0 0 0 5.8860 3.0403 7.9875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03039918 > 27.5273 > 0.000123809 > 1 > ZINC03039918-1638 $$$$ ZINC03040699 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.7876 5.3304 -4.6388 C 0 0 0 0 0 0 -3.8057 4.7250 -3.8775 C 0 0 0 0 0 0 -3.7294 4.7260 -2.4713 C 0 0 0 0 0 0 -2.6343 5.3325 -1.8195 C 0 0 0 0 0 0 -1.6181 5.9422 -2.5866 C 0 0 0 0 0 0 -1.6942 5.9387 -3.9928 C 0 0 0 0 0 0 -2.5495 5.3211 -0.3000 C 0 0 0 0 0 0 -2.4614 3.9526 0.2595 N 0 0 0 0 0 0 -1.2556 3.1828 0.0230 C 0 0 0 0 0 0 -0.0341 3.8348 -0.2938 C 0 0 0 0 0 0 1.1451 3.1161 -0.5867 C 0 0 0 0 0 0 1.1109 1.7051 -0.5839 C 0 0 0 0 0 0 -0.0807 1.0343 -0.2608 C 0 0 0 0 0 0 -1.2451 1.7618 0.0459 C 0 0 0 0 0 0 -2.6896 0.8647 0.4622 S 0 0 0 0 0 0 -3.5009 2.0618 1.5300 C 0 0 0 0 0 0 -3.5502 3.4600 0.9164 C 0 0 0 0 0 0 -4.5950 4.0959 1.0669 O 0 0 0 0 0 0 2.3978 3.8642 -0.9463 C 0 0 0 0 0 0 2.3501 4.9831 -1.4534 O 0 0 0 0 0 0 3.5446 3.2680 -0.6146 N 0 0 0 0 0 0 4.8612 3.8335 -0.8493 C 0 0 0 0 0 0 5.9468 2.9075 -0.4001 C 0 0 0 0 0 0 7.3113 2.9925 -0.4142 C 0 0 0 0 0 0 7.7977 1.7829 0.1552 C 0 0 0 0 0 0 6.6938 1.0457 0.4764 C 0 0 0 0 0 0 5.5567 1.7160 0.1446 O 0 0 0 0 0 0 -2.8449 5.3279 -5.7175 H 0 0 0 0 0 0 -4.6458 4.2588 -4.3714 H 0 0 0 0 0 0 -4.5163 4.2608 -1.8942 H 0 0 0 0 0 0 -0.7694 6.4069 -2.1054 H 0 0 0 0 0 0 -0.9105 6.4010 -4.5754 H 0 0 0 0 0 0 -3.4192 5.8752 0.0560 H 0 0 0 0 0 0 -1.7235 5.9366 0.0504 H 0 0 0 0 0 0 0.0375 4.9097 -0.3310 H 0 0 0 0 0 0 1.9872 1.1260 -0.8371 H 0 0 0 0 0 0 -0.1053 -0.0459 -0.2523 H 0 0 0 0 0 0 -2.9652 2.1172 2.4774 H 0 0 0 0 0 0 -4.5113 1.7156 1.7488 H 0 0 0 0 0 0 3.5176 2.3705 -0.1566 H 0 0 0 0 0 0 4.9779 4.0504 -1.9124 H 0 0 0 0 0 0 4.9448 4.7847 -0.3212 H 0 0 0 0 0 0 7.8894 3.8248 -0.7893 H 0 0 0 0 0 0 8.8258 1.4885 0.3106 H 0 0 0 0 0 0 6.5453 0.0732 0.9243 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC03040699 > 7.67965 > 7.53449e-05 > 1 > ZINC03040699-1639 $$$$ ZINC03040723 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 8.2730 -0.6113 -0.8495 C 0 0 0 0 0 0 6.9732 -0.9441 -0.8376 C 0 0 0 0 0 0 6.2025 -1.3630 0.4030 C 0 0 0 0 0 0 5.0437 -0.4827 0.6492 N 0 0 0 0 0 0 5.1391 0.4126 1.7639 C 0 0 0 0 0 0 5.4999 -0.0932 3.0351 C 0 0 0 0 0 0 5.6566 0.7640 4.1461 C 0 0 0 0 0 0 5.4247 2.1496 3.9867 C 0 0 0 0 0 0 5.0615 2.6657 2.7286 C 0 0 0 0 0 0 4.9260 1.8042 1.6246 C 0 0 0 0 0 0 4.4028 2.4639 0.0886 S 0 0 0 0 0 0 2.8340 1.6730 0.0946 C 0 0 0 0 0 0 1.6796 2.4746 0.1963 C 0 0 0 0 0 0 0.4053 1.8798 0.2394 C 0 0 0 0 0 0 0.2847 0.4796 0.1785 C 0 0 0 0 0 0 1.4387 -0.3218 0.0792 C 0 0 0 0 0 0 2.7283 0.2587 0.0543 C 0 0 0 0 0 0 3.9248 -0.6488 -0.1169 C 0 0 0 0 0 0 3.8181 -1.5798 -0.9209 O 0 0 0 0 0 0 6.0236 0.1860 5.4828 C 0 0 0 0 0 0 5.7042 -0.9594 5.7924 O 0 0 0 0 0 0 6.7673 0.9689 6.2666 N 0 0 0 0 0 0 7.2508 0.5901 7.5824 C 0 0 0 0 0 0 8.0186 1.6999 8.2280 C 0 0 0 0 0 0 8.6529 1.8179 9.4334 C 0 0 0 0 0 0 9.2078 3.1274 9.4719 C 0 0 0 0 0 0 8.8718 3.7151 8.2858 C 0 0 0 0 0 0 8.1464 2.8593 7.5153 O 0 0 0 0 0 0 8.7632 -0.3249 -1.7688 H 0 0 0 0 0 0 8.8665 -0.6179 0.0532 H 0 0 0 0 0 0 6.4162 -0.9267 -1.7650 H 0 0 0 0 0 0 6.8930 -1.3676 1.2457 H 0 0 0 0 0 0 5.8798 -2.3994 0.2863 H 0 0 0 0 0 0 5.6561 -1.1548 3.1711 H 0 0 0 0 0 0 5.5054 2.8249 4.8262 H 0 0 0 0 0 0 4.8739 3.7231 2.6110 H 0 0 0 0 0 0 1.7732 3.5499 0.2415 H 0 0 0 0 0 0 -0.4779 2.4974 0.3141 H 0 0 0 0 0 0 -0.6927 0.0187 0.2002 H 0 0 0 0 0 0 1.3346 -1.3963 0.0152 H 0 0 0 0 0 0 7.0389 1.8810 5.9344 H 0 0 0 0 0 0 6.4048 0.3115 8.2130 H 0 0 0 0 0 0 7.8838 -0.2941 7.4932 H 0 0 0 0 0 0 8.7107 1.0538 10.1954 H 0 0 0 0 0 0 9.7810 3.5826 10.2669 H 0 0 0 0 0 0 9.0585 4.6867 7.8504 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 M END > ZINC03040723 > 24.5947 > 7.94944e-05 > 1 > ZINC03040723-1640 $$$$ ZINC03040821 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 7.5861 -0.4698 -3.8619 C 0 0 0 0 0 0 7.4074 0.6562 -3.0356 C 0 0 0 0 0 0 7.0406 0.4890 -1.6865 C 0 0 0 0 0 0 6.8464 -0.8060 -1.1577 C 0 0 0 0 0 0 7.0311 -1.9314 -1.9885 C 0 0 0 0 0 0 7.3982 -1.7632 -3.3378 C 0 0 0 0 0 0 6.4552 -0.9859 0.3054 C 0 0 0 0 0 0 5.3031 -0.1802 0.7526 N 0 0 0 0 0 0 5.5040 0.5970 1.9357 C 0 0 0 0 0 0 5.9749 -0.0364 3.1090 C 0 0 0 0 0 0 6.2382 0.7054 4.2813 C 0 0 0 0 0 0 6.0058 2.1006 4.2823 C 0 0 0 0 0 0 5.5442 2.7426 3.1174 C 0 0 0 0 0 0 5.3050 1.9958 1.9494 C 0 0 0 0 0 0 4.6894 2.8041 0.5233 S 0 0 0 0 0 0 3.1067 2.0428 0.5652 C 0 0 0 0 0 0 1.9838 2.8582 0.8100 C 0 0 0 0 0 0 0.6991 2.2914 0.8935 C 0 0 0 0 0 0 0.5362 0.9042 0.7306 C 0 0 0 0 0 0 1.6583 0.0885 0.4878 C 0 0 0 0 0 0 2.9604 0.6381 0.4168 C 0 0 0 0 0 0 4.1137 -0.2862 0.0907 C 0 0 0 0 0 0 3.8923 -1.2063 -0.7012 O 0 0 0 0 0 0 6.7166 -0.0053 5.5152 C 0 0 0 0 0 0 6.3875 -1.1676 5.7412 O 0 0 0 0 0 0 7.5626 0.6892 6.2866 N 0 0 0 0 0 0 8.1706 0.2093 7.4849 C 0 0 0 0 0 0 8.4132 1.2030 8.6015 C 0 0 0 0 0 0 9.5749 0.6783 7.8025 C 0 0 0 0 0 0 7.8642 -0.3415 -4.8979 H 0 0 0 0 0 0 7.5491 1.6492 -3.4368 H 0 0 0 0 0 0 6.9062 1.3603 -1.0613 H 0 0 0 0 0 0 6.8814 -2.9282 -1.5994 H 0 0 0 0 0 0 7.5309 -2.6274 -3.9722 H 0 0 0 0 0 0 7.3426 -0.7538 0.8951 H 0 0 0 0 0 0 6.2319 -2.0365 0.4979 H 0 0 0 0 0 0 6.1353 -1.1063 3.1196 H 0 0 0 0 0 0 6.1626 2.6882 5.1752 H 0 0 0 0 0 0 5.3631 3.8077 3.1204 H 0 0 0 0 0 0 2.1095 3.9239 0.9350 H 0 0 0 0 0 0 -0.1596 2.9205 1.0778 H 0 0 0 0 0 0 -0.4498 0.4645 0.7834 H 0 0 0 0 0 0 1.5175 -0.9744 0.3465 H 0 0 0 0 0 0 7.8063 1.6141 5.9731 H 0 0 0 0 0 0 7.9239 -0.8069 7.7936 H 0 0 0 0 0 0 8.1196 2.2389 8.4424 H 0 0 0 0 0 0 8.3039 0.8432 9.6232 H 0 0 0 0 0 0 10.2402 -0.0314 8.2913 H 0 0 0 0 0 0 10.0590 1.3628 7.1083 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 22 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03040821 > 49.6295 > 0.00012055 > 1 > ZINC03040821-1641 $$$$ ZINC03040844 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -4.9519 0.9055 0.0024 C 0 0 0 0 0 0 -3.8049 1.7018 0.2571 O 0 0 0 0 0 0 -2.5660 1.0968 0.1800 C 0 0 0 0 0 0 -2.3920 -0.3069 0.2394 C 0 0 0 0 0 0 -1.1058 -0.8709 0.1955 C 0 0 0 0 0 0 0.0272 -0.0430 0.0994 C 0 0 0 0 0 0 1.3122 -0.6237 0.0671 C 0 0 0 0 0 0 2.4554 0.1908 -0.0277 C 0 0 0 0 0 0 2.3156 1.5889 -0.0919 C 0 0 0 0 0 0 1.0344 2.1728 -0.0610 C 0 0 0 0 0 0 -0.1260 1.3660 0.0366 C 0 0 0 0 0 0 -1.4277 1.9345 0.0629 C 0 0 0 0 0 0 -1.6084 3.3981 0.0171 C 0 0 0 0 0 0 -2.2596 4.1107 -0.9279 C 0 0 0 0 0 0 -2.8641 3.6406 -2.1608 C 0 0 0 0 0 0 -2.8932 2.5157 -2.6536 O 0 0 0 0 0 0 -3.3934 4.7170 -2.7284 N 0 0 0 0 0 0 -3.1514 5.8717 -1.9899 N 0 0 0 0 0 0 -2.4623 5.5454 -0.8808 C 0 0 0 0 0 0 -2.0869 6.3233 -0.0030 O 0 0 0 0 0 0 -3.6310 7.1441 -2.4176 C 0 0 0 0 0 0 -2.9304 8.3364 -2.1152 C 0 0 0 0 0 0 -3.4110 9.5818 -2.5648 C 0 0 0 0 0 0 -4.5932 9.6497 -3.3238 C 0 0 0 0 0 0 -5.2952 8.4708 -3.6343 C 0 0 0 0 0 0 -4.8167 7.2236 -3.1866 C 0 0 0 0 0 0 -5.2411 11.3308 -3.9317 Br 0 0 0 0 0 0 -5.8265 1.5512 -0.0732 H 0 0 0 0 0 0 -4.8606 0.3630 -0.9399 H 0 0 0 0 0 0 -5.1336 0.1990 0.8128 H 0 0 0 0 0 0 -3.2333 -0.9752 0.3316 H 0 0 0 0 0 0 -0.9946 -1.9441 0.2441 H 0 0 0 0 0 0 1.4271 -1.6968 0.1147 H 0 0 0 0 0 0 3.4383 -0.2569 -0.0524 H 0 0 0 0 0 0 3.1919 2.2163 -0.1666 H 0 0 0 0 0 0 0.9611 3.2484 -0.1165 H 0 0 0 0 0 0 -1.2265 3.9300 0.8765 H 0 0 0 0 0 0 -3.8276 4.8321 -3.6289 H 0 0 0 0 0 0 -2.0164 8.3115 -1.5389 H 0 0 0 0 0 0 -2.8724 10.4876 -2.3276 H 0 0 0 0 0 0 -6.2047 8.5281 -4.2143 H 0 0 0 0 0 0 -5.3835 6.3364 -3.4265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03040844 > 25.7643 > 9.57964e-05 > 1 > ZINC03040844-1642 $$$$ ZINC03043451 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 6.0815 5.4055 -6.8613 C 0 0 0 0 0 0 5.3651 4.5514 -5.9937 C 0 0 0 0 0 0 5.6210 4.5538 -4.6049 C 0 0 0 0 0 0 6.6011 5.4364 -4.0917 C 0 0 0 0 0 0 7.3124 6.2586 -4.9647 C 0 0 0 0 0 0 7.0716 6.2681 -6.3492 C 0 0 0 0 0 0 8.3351 7.0812 -4.2384 C 0 0 0 0 0 0 8.2091 6.5835 -2.7849 C 0 0 0 0 0 0 7.0748 5.6454 -2.7636 N 0 0 0 0 0 0 6.6189 5.1685 -1.5772 C 0 0 0 0 0 0 7.2248 5.3999 -0.5285 O 0 0 0 0 0 0 5.3265 4.3418 -1.4982 C 0 0 0 0 0 0 4.7956 4.1489 -0.0554 C 0 0 0 0 0 0 3.4883 3.4339 -0.0182 N 0 0 0 0 0 0 3.5569 2.0676 0.0552 C 0 0 0 0 0 0 4.6130 1.4293 0.0267 O 0 0 0 0 0 0 2.2610 1.3187 0.1675 C 0 0 0 0 0 0 2.2156 -0.0877 0.2886 C 0 0 0 0 0 0 0.9722 -0.7447 0.3896 C 0 0 0 0 0 0 -0.2241 0.0006 0.3690 C 0 0 0 0 0 0 -0.1810 1.4037 0.2474 C 0 0 0 0 0 0 1.0668 2.0514 0.1477 C 0 0 0 0 0 0 1.1550 3.4477 0.0221 N 0 0 0 0 0 0 0.2981 3.9814 -0.0085 H 0 0 0 0 0 0 2.3071 4.1603 -0.0710 C 0 0 0 0 0 0 2.1318 5.8104 -0.2517 S 0 0 0 0 0 0 5.8766 5.3914 -7.9221 H 0 0 0 0 0 0 4.6174 3.8850 -6.3988 H 0 0 0 0 0 0 5.0619 3.8676 -3.9935 H 0 0 0 0 0 0 7.6331 6.9163 -7.0063 H 0 0 0 0 0 0 9.3332 6.9124 -4.6439 H 0 0 0 0 0 0 8.0920 8.1407 -4.3244 H 0 0 0 0 0 0 8.0492 7.4160 -2.0974 H 0 0 0 0 0 0 9.1150 6.0612 -2.4736 H 0 0 0 0 0 0 5.5201 3.3654 -1.9413 H 0 0 0 0 0 0 4.5647 4.8502 -2.0884 H 0 0 0 0 0 0 4.7492 5.1090 0.4604 H 0 0 0 0 0 0 5.5481 3.6148 0.5296 H 0 0 0 0 0 0 3.1322 -0.6616 0.3047 H 0 0 0 0 0 0 0.9373 -1.8212 0.4831 H 0 0 0 0 0 0 -1.1757 -0.5058 0.4468 H 0 0 0 0 0 0 -1.1029 1.9675 0.2322 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03043451 > 46.6151 > 0.000135945 > 1 > ZINC03043451-1643 $$$$ ZINC03045002 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.2433 4.9352 3.5183 C 0 0 0 0 0 0 -2.5882 5.0123 2.7940 C 0 0 0 0 0 0 -2.7934 3.7821 2.1169 O 0 0 0 0 0 0 -3.7813 3.7347 1.1545 C 0 0 0 0 0 0 -4.8983 4.6032 1.1650 C 0 0 0 0 0 0 -5.8996 4.4909 0.1857 C 0 0 0 0 0 0 -5.8050 3.5047 -0.8131 C 0 0 0 0 0 0 -6.8232 3.3977 -1.7833 C 0 0 0 0 0 0 -6.7441 2.4158 -2.7878 C 0 0 0 0 0 0 -5.6450 1.5389 -2.8249 C 0 0 0 0 0 0 -4.6257 1.6427 -1.8588 C 0 0 0 0 0 0 -4.6923 2.6245 -0.8398 C 0 0 0 0 0 0 -3.6719 2.7500 0.1404 C 0 0 0 0 0 0 -2.5143 1.8347 0.1437 C 0 0 0 0 0 0 -1.2098 2.1650 0.0231 C 0 0 0 0 0 0 -0.6235 3.4687 -0.2290 C 0 0 0 0 0 0 -1.1584 4.5548 -0.4376 O 0 0 0 0 0 0 0.6888 3.2728 -0.2295 N 0 0 0 0 0 0 1.0188 1.9338 -0.0428 N 0 0 0 0 0 0 -0.1125 1.2221 0.1158 C 0 0 0 0 0 0 -0.1867 0.0078 0.3071 O 0 0 0 0 0 0 2.3758 1.4988 -0.0093 C 0 0 0 0 0 0 2.7477 0.2071 -0.4530 C 0 0 0 0 0 0 4.0974 -0.1955 -0.4306 C 0 0 0 0 0 0 5.0900 0.6879 0.0311 C 0 0 0 0 0 0 4.7322 1.9758 0.4703 C 0 0 0 0 0 0 3.3832 2.3814 0.4484 C 0 0 0 0 0 0 6.7418 0.1952 0.0577 Cl 0 0 0 0 0 0 -0.4312 4.7752 2.8092 H 0 0 0 0 0 0 -1.0391 5.8578 4.0614 H 0 0 0 0 0 0 -1.2327 4.1127 4.2337 H 0 0 0 0 0 0 -2.5761 5.8446 2.0876 H 0 0 0 0 0 0 -3.3877 5.1854 3.5153 H 0 0 0 0 0 0 -5.0142 5.3572 1.9275 H 0 0 0 0 0 0 -6.7455 5.1618 0.2116 H 0 0 0 0 0 0 -7.6697 4.0684 -1.7616 H 0 0 0 0 0 0 -7.5255 2.3365 -3.5296 H 0 0 0 0 0 0 -5.5813 0.7853 -3.5964 H 0 0 0 0 0 0 -3.7934 0.9577 -1.9175 H 0 0 0 0 0 0 -2.7558 0.7996 0.3374 H 0 0 0 0 0 0 1.4414 3.9022 -0.4533 H 0 0 0 0 0 0 2.0058 -0.4887 -0.8182 H 0 0 0 0 0 0 4.3720 -1.1842 -0.7684 H 0 0 0 0 0 0 5.4964 2.6505 0.8279 H 0 0 0 0 0 0 3.1351 3.3699 0.8053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03045002 > 23.5003 > 6.27209e-05 > 1 > ZINC03045002-1644 $$$$ ZINC03045223 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.1443 -0.5721 -6.9985 C 0 0 0 0 0 0 0.2472 0.5571 -6.5278 C 0 0 0 0 0 0 -0.4893 1.3553 -7.4661 C 0 0 0 0 0 0 -1.3011 2.3503 -6.9347 C 0 0 0 0 0 0 -1.3510 2.5391 -5.5847 N 0 0 0 0 0 0 -0.5989 1.7242 -4.7180 C 0 0 0 0 0 0 0.1870 0.7611 -5.2162 N 0 0 0 0 0 0 -0.8806 2.1933 -3.4568 C 0 0 0 0 0 0 -1.8037 3.2480 -3.6410 C 0 0 0 0 0 0 -2.0827 3.4878 -4.9009 N 0 0 0 0 0 0 -0.3477 1.6105 -2.2060 C 0 0 0 0 0 0 -0.2202 0.4028 -2.0312 O 0 0 0 0 0 0 0.0099 2.5210 -1.2921 N 0 0 0 0 0 0 0.3955 2.2364 0.0860 C 0 0 0 0 0 0 -0.6948 1.6078 0.8978 C 0 0 0 0 0 0 -1.2272 0.3497 0.9667 C 0 0 0 0 0 0 -2.2606 0.4001 1.9427 C 0 0 0 0 0 0 -2.2854 1.6879 2.3966 C 0 0 0 0 0 0 -1.3388 2.4370 1.7675 O 0 0 0 0 0 0 -2.1555 3.2594 -7.8138 C 0 0 0 0 0 0 -0.3750 1.1104 -8.9708 C 0 0 0 0 0 0 -1.1644 -0.0951 -9.4610 C 0 0 0 0 0 0 -0.6326 -0.9058 -10.4868 C 0 0 0 0 0 0 -1.3503 -2.0253 -10.9523 C 0 0 0 0 0 0 -2.6040 -2.3405 -10.3968 C 0 0 0 0 0 0 -3.1411 -1.5356 -9.3755 C 0 0 0 0 0 0 -2.4255 -0.4152 -8.9093 C 0 0 0 0 0 0 -3.2923 -3.4160 -10.8452 F 0 0 0 0 0 0 0.5776 -1.2953 -7.5845 H 0 0 0 0 0 0 1.9625 -0.1876 -7.6062 H 0 0 0 0 0 0 1.5798 -1.1040 -6.1515 H 0 0 0 0 0 0 -2.2782 3.8382 -2.8690 H 0 0 0 0 0 0 -0.0768 3.4913 -1.5403 H 0 0 0 0 0 0 1.2646 1.5769 0.0766 H 0 0 0 0 0 0 0.7205 3.1647 0.5559 H 0 0 0 0 0 0 -0.9110 -0.4982 0.3747 H 0 0 0 0 0 0 -2.9059 -0.4034 2.2666 H 0 0 0 0 0 0 -2.8838 2.2154 3.1254 H 0 0 0 0 0 0 -2.9320 3.7814 -7.2551 H 0 0 0 0 0 0 -1.5292 4.0110 -8.2933 H 0 0 0 0 0 0 -2.6657 2.6853 -8.5864 H 0 0 0 0 0 0 -0.6853 1.9829 -9.5444 H 0 0 0 0 0 0 0.6781 0.9790 -9.2216 H 0 0 0 0 0 0 0.3283 -0.6748 -10.9232 H 0 0 0 0 0 0 -0.9435 -2.6463 -11.7366 H 0 0 0 0 0 0 -4.1028 -1.7822 -8.9506 H 0 0 0 0 0 0 -2.8507 0.1895 -8.1219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03045223 > -18.4424 > 7.96663e-05 > 1 > ZINC03045223-1645 $$$$ ZINC03045303 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.1397 -0.5602 -7.0190 C 0 0 0 0 0 0 0.2427 0.5672 -6.5438 C 0 0 0 0 0 0 -0.4950 1.3688 -7.4784 C 0 0 0 0 0 0 -1.3066 2.3614 -6.9420 C 0 0 0 0 0 0 -1.3548 2.5450 -5.5911 N 0 0 0 0 0 0 -0.6012 1.7273 -4.7285 C 0 0 0 0 0 0 0.1847 0.7666 -5.2315 N 0 0 0 0 0 0 -0.8804 2.1922 -3.4652 C 0 0 0 0 0 0 -1.8049 3.2466 -3.6442 C 0 0 0 0 0 0 -2.0847 3.4917 -4.9029 N 0 0 0 0 0 0 -0.3441 1.6061 -2.2172 C 0 0 0 0 0 0 -0.2074 0.3985 -2.0487 O 0 0 0 0 0 0 0.0073 2.5141 -1.2984 N 0 0 0 0 0 0 0.3955 2.2241 0.0779 C 0 0 0 0 0 0 -0.6934 1.5919 0.8888 C 0 0 0 0 0 0 -1.2336 0.3366 0.9450 C 0 0 0 0 0 0 -2.2604 0.3811 1.9282 C 0 0 0 0 0 0 -2.2738 1.6630 2.3989 C 0 0 0 0 0 0 -1.3263 2.4139 1.7735 O 0 0 0 0 0 0 -2.1614 3.2757 -7.8157 C 0 0 0 0 0 0 -0.3808 1.1300 -8.9841 C 0 0 0 0 0 0 -1.1646 -0.0786 -9.4728 C 0 0 0 0 0 0 -0.6077 -0.9225 -10.4576 C 0 0 0 0 0 0 -1.3229 -2.0455 -10.9182 C 0 0 0 0 0 0 -2.6004 -2.3294 -10.3980 C 0 0 0 0 0 0 -3.1627 -1.4903 -9.4178 C 0 0 0 0 0 0 -2.4477 -0.3685 -8.9572 C 0 0 0 0 0 0 -4.7282 -1.8347 -8.7822 Cl 0 0 0 0 0 0 0.5699 -1.2876 -7.5964 H 0 0 0 0 0 0 1.9509 -0.1753 -7.6358 H 0 0 0 0 0 0 1.5852 -1.0873 -6.1741 H 0 0 0 0 0 0 -2.2788 3.8337 -2.8696 H 0 0 0 0 0 0 -0.0869 3.4851 -1.5408 H 0 0 0 0 0 0 1.2648 1.5650 0.0646 H 0 0 0 0 0 0 0.7209 3.1507 0.5508 H 0 0 0 0 0 0 -0.9269 -0.5058 0.3403 H 0 0 0 0 0 0 -2.9091 -0.4224 2.2457 H 0 0 0 0 0 0 -2.8642 2.1850 3.1382 H 0 0 0 0 0 0 -2.9410 3.7900 -7.2541 H 0 0 0 0 0 0 -1.5360 4.0336 -8.2863 H 0 0 0 0 0 0 -2.6685 2.7083 -8.5951 H 0 0 0 0 0 0 -0.6980 2.0018 -9.5548 H 0 0 0 0 0 0 0.6726 1.0064 -9.2370 H 0 0 0 0 0 0 0.3713 -0.7139 -10.8652 H 0 0 0 0 0 0 -0.8927 -2.6899 -11.6712 H 0 0 0 0 0 0 -3.1514 -3.1896 -10.7490 H 0 0 0 0 0 0 -2.8920 0.2613 -8.2012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 M END > ZINC03045303 > -18.1005 > 0.000140686 > 1 > ZINC03045303-1646 $$$$ ZINC03045371 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.6619 -0.6231 -6.3275 C 0 0 0 0 0 0 -0.8791 0.8776 -6.3038 C 0 0 0 0 0 0 -0.9835 1.6380 -7.5184 C 0 0 0 0 0 0 -1.1538 3.0121 -7.3755 C 0 0 0 0 0 0 -1.2368 3.5632 -6.1292 N 0 0 0 0 0 0 -1.1505 2.7550 -4.9809 C 0 0 0 0 0 0 -0.9588 1.4358 -5.1012 N 0 0 0 0 0 0 -1.2669 3.6248 -3.9225 C 0 0 0 0 0 0 -1.4373 4.9035 -4.4997 C 0 0 0 0 0 0 -1.3958 4.8971 -5.8113 N 0 0 0 0 0 0 -1.2774 3.2200 -2.4998 C 0 0 0 0 0 0 -1.8499 2.2137 -2.0933 O 0 0 0 0 0 0 -0.5806 4.0356 -1.6990 N 0 0 0 0 0 0 -0.5607 3.9831 -0.2410 C 0 0 0 0 0 0 -1.8943 4.2451 0.3885 C 0 0 0 0 0 0 -3.0394 3.5118 0.5358 C 0 0 0 0 0 0 -3.9659 4.3415 1.2258 C 0 0 0 0 0 0 -3.3186 5.5235 1.4469 C 0 0 0 0 0 0 -2.0558 5.4813 0.9403 O 0 0 0 0 0 0 -1.2377 3.9538 -8.5753 C 0 0 0 0 0 0 -0.8988 0.9614 -8.8929 C 0 0 0 0 0 0 -2.0678 0.0293 -9.2218 C 0 0 0 0 0 0 -3.3923 0.5298 -9.2009 C 0 0 0 0 0 0 -4.4819 -0.3095 -9.4986 C 0 0 0 0 0 0 -4.2663 -1.6580 -9.8325 C 0 0 0 0 0 0 -2.9543 -2.1626 -9.8752 C 0 0 0 0 0 0 -1.8576 -1.3296 -9.5782 C 0 0 0 0 0 0 -0.2753 -2.0215 -9.6653 Cl 0 0 0 0 0 0 -3.6362 1.8269 -8.9022 F 0 0 0 0 0 0 -1.5544 -1.1330 -6.6874 H 0 0 0 0 0 0 0.1818 -0.8866 -6.9638 H 0 0 0 0 0 0 -0.4483 -1.0020 -5.3271 H 0 0 0 0 0 0 -1.5931 5.8371 -3.9769 H 0 0 0 0 0 0 -0.0964 4.8066 -2.1253 H 0 0 0 0 0 0 -0.2024 3.0001 0.0685 H 0 0 0 0 0 0 0.1706 4.7044 0.1236 H 0 0 0 0 0 0 -3.1876 2.5020 0.1784 H 0 0 0 0 0 0 -4.9785 4.1039 1.5179 H 0 0 0 0 0 0 -3.5953 6.4534 1.9225 H 0 0 0 0 0 0 -0.2885 3.9615 -9.1100 H 0 0 0 0 0 0 -2.0205 3.6375 -9.2625 H 0 0 0 0 0 0 -1.4632 4.9841 -8.3030 H 0 0 0 0 0 0 -0.8413 1.6898 -9.6991 H 0 0 0 0 0 0 0.0566 0.4429 -8.9368 H 0 0 0 0 0 0 -5.4852 0.0903 -9.4710 H 0 0 0 0 0 0 -5.1039 -2.3010 -10.0609 H 0 0 0 0 0 0 -2.7847 -3.1966 -10.1396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 M END > ZINC03045371 > -10.0672 > 7.13126e-05 > 1 > ZINC03045371-1647 $$$$ ZINC03049697 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.0033 -2.5996 7.7357 C 0 0 0 0 0 0 5.8132 -1.6683 6.6328 N 0 0 0 0 0 0 5.9662 -2.0011 5.3468 C 0 0 0 0 0 0 6.2531 -3.1374 4.9765 O 0 0 0 0 0 0 5.6856 -0.9106 4.3541 C 0 0 0 0 0 0 6.0048 0.4378 4.6341 C 0 0 0 0 0 0 5.7616 1.4364 3.6720 C 0 0 0 0 0 0 5.2200 1.0926 2.4198 C 0 0 0 0 0 0 4.9055 -0.2514 2.1145 C 0 0 0 0 0 0 5.1433 -1.2430 3.0945 C 0 0 0 0 0 0 4.4292 -0.6402 0.8200 N 0 0 0 0 0 0 3.2704 -0.1848 0.2619 C 0 0 0 0 0 0 2.7378 -0.7578 -0.6930 O 0 0 0 0 0 0 2.5135 0.9694 0.8822 C 0 0 0 0 0 0 1.1034 0.8818 0.9642 C 0 0 0 0 0 0 0.3369 1.9461 1.4774 C 0 0 0 0 0 0 0.9718 3.1256 1.9053 C 0 0 0 0 0 0 2.3711 3.2379 1.8150 C 0 0 0 0 0 0 3.1382 2.1741 1.2997 C 0 0 0 0 0 0 4.8842 2.3571 1.2563 S 0 0 0 0 0 0 5.1513 -1.7384 0.1426 C 0 0 0 0 0 0 6.6706 -1.5941 0.1753 C 0 0 0 0 0 0 7.4356 -2.4554 0.9933 C 0 0 0 0 0 0 8.8358 -2.3236 1.0549 C 0 0 0 0 0 0 9.4832 -1.3325 0.2939 C 0 0 0 0 0 0 8.7280 -0.4754 -0.5289 C 0 0 0 0 0 0 7.3267 -0.6019 -0.5927 C 0 0 0 0 0 0 6.4414 0.4634 -1.6252 Cl 0 0 0 0 0 0 7.0192 -2.9981 7.7334 H 0 0 0 0 0 0 5.8323 -2.1015 8.6899 H 0 0 0 0 0 0 5.3089 -3.4376 7.6565 H 0 0 0 0 0 0 5.5217 -0.7267 6.8410 H 0 0 0 0 0 0 6.4503 0.7168 5.5777 H 0 0 0 0 0 0 5.9994 2.4677 3.8886 H 0 0 0 0 0 0 4.9235 -2.2799 2.8829 H 0 0 0 0 0 0 0.6017 -0.0124 0.6207 H 0 0 0 0 0 0 -0.7391 1.8592 1.5333 H 0 0 0 0 0 0 0.3871 3.9455 2.2966 H 0 0 0 0 0 0 2.8598 4.1443 2.1414 H 0 0 0 0 0 0 4.8524 -2.6873 0.5880 H 0 0 0 0 0 0 4.8830 -1.8231 -0.9122 H 0 0 0 0 0 0 6.9519 -3.2144 1.5919 H 0 0 0 0 0 0 9.4114 -2.9819 1.6902 H 0 0 0 0 0 0 10.5575 -1.2292 0.3403 H 0 0 0 0 0 0 9.2227 0.2845 -1.1156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 20 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC03049697 > 32.8365 > 0.000124196 > 1 > ZINC03049697-1648 $$$$ ZINC03049763 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 8.8792 -3.6492 3.8151 C 0 0 0 0 0 0 7.8509 -4.5038 3.3700 C 0 0 0 0 0 0 6.6752 -3.9593 2.8169 C 0 0 0 0 0 0 6.5315 -2.5627 2.7161 C 0 0 0 0 0 0 7.5477 -1.7054 3.1708 C 0 0 0 0 0 0 8.7302 -2.2514 3.7132 C 0 0 0 0 0 0 7.4156 -0.3029 3.0750 N 0 0 0 0 0 0 6.3083 0.4364 2.8970 C 0 0 0 0 0 0 6.4265 1.6588 2.9332 O 0 0 0 0 0 0 5.0180 -0.2388 2.7077 C 0 0 0 0 0 0 3.8814 0.4562 2.9408 C 0 0 0 0 0 0 2.5521 -0.1033 2.7682 C 0 0 0 0 0 0 2.2132 -1.1878 3.2430 O 0 0 0 0 0 0 1.6791 0.6991 2.1081 N 0 0 0 0 0 0 0.2744 0.3142 1.9205 C 0 0 0 0 0 0 -0.0034 0.0037 0.4393 C 0 0 0 0 0 0 0.4127 1.1032 -0.4363 N 0 0 0 0 0 0 1.7745 1.5850 -0.1878 C 0 0 0 0 0 0 2.0166 1.8848 1.3014 C 0 0 0 0 0 0 -0.3338 1.5241 -1.4843 C 0 0 0 0 0 0 -1.1310 0.6120 -2.2144 C 0 0 0 0 0 0 -1.9071 1.0503 -3.3050 C 0 0 0 0 0 0 -1.8975 2.4062 -3.6763 C 0 0 0 0 0 0 -1.1120 3.3239 -2.9569 C 0 0 0 0 0 0 -0.3345 2.8853 -1.8674 C 0 0 0 0 0 0 -2.6437 2.8276 -4.7234 F 0 0 0 0 0 0 5.0887 -1.8802 1.9981 S 0 0 0 0 0 0 9.7826 -4.0667 4.2365 H 0 0 0 0 0 0 7.9641 -5.5757 3.4488 H 0 0 0 0 0 0 5.8863 -4.6095 2.4675 H 0 0 0 0 0 0 9.5249 -1.6075 4.0612 H 0 0 0 0 0 0 8.2445 0.2437 3.2391 H 0 0 0 0 0 0 3.9505 1.4638 3.3258 H 0 0 0 0 0 0 -0.3590 1.1394 2.2479 H 0 0 0 0 0 0 -0.0196 -0.5386 2.5347 H 0 0 0 0 0 0 -1.0686 -0.2001 0.3225 H 0 0 0 0 0 0 0.5254 -0.9041 0.1440 H 0 0 0 0 0 0 2.4712 0.8132 -0.5193 H 0 0 0 0 0 0 2.0099 2.4665 -0.7834 H 0 0 0 0 0 0 1.3816 2.7135 1.6171 H 0 0 0 0 0 0 3.0387 2.2406 1.4225 H 0 0 0 0 0 0 -1.1432 -0.4365 -1.9577 H 0 0 0 0 0 0 -2.5089 0.3472 -3.8608 H 0 0 0 0 0 0 -1.1115 4.3655 -3.2403 H 0 0 0 0 0 0 0.2433 3.6125 -1.3178 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 27 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03049763 > 14.4048 > 0.000124228 > 1 > ZINC03049763-1649 $$$$ ZINC03050069 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 8.8785 0.5103 7.1544 C 0 0 0 0 0 0 8.1566 1.0027 5.9897 N 0 0 0 0 0 0 7.2623 0.2760 5.3110 C 0 0 0 0 0 0 6.9915 -0.8882 5.5935 O 0 0 0 0 0 0 6.6549 0.9452 4.1115 C 0 0 0 0 0 0 6.3909 2.3344 4.1032 C 0 0 0 0 0 0 5.8056 2.9373 2.9736 C 0 0 0 0 0 0 5.4747 2.1571 1.8507 C 0 0 0 0 0 0 5.7065 0.7629 1.8486 C 0 0 0 0 0 0 6.3009 0.1692 2.9862 C 0 0 0 0 0 0 5.4150 -0.0484 0.7073 N 0 0 0 0 0 0 4.1719 -0.1895 0.1590 C 0 0 0 0 0 0 3.9033 -1.1123 -0.6142 O 0 0 0 0 0 0 3.0315 0.7100 0.5825 C 0 0 0 0 0 0 1.7581 0.1290 0.7903 C 0 0 0 0 0 0 0.6436 0.9213 1.1275 C 0 0 0 0 0 0 0.7842 2.3153 1.2485 C 0 0 0 0 0 0 2.0386 2.9127 1.0281 C 0 0 0 0 0 0 3.1533 2.1204 0.6887 C 0 0 0 0 0 0 4.7040 2.9172 0.4739 S 0 0 0 0 0 0 6.5401 -0.8515 0.1870 C 0 0 0 0 0 0 6.7796 -0.7860 -1.3206 C 0 0 0 0 0 0 6.6902 0.4454 -2.0094 C 0 0 0 0 0 0 6.9173 0.5017 -3.3981 C 0 0 0 0 0 0 7.2447 -0.6703 -4.1061 C 0 0 0 0 0 0 7.3503 -1.8968 -3.4221 C 0 0 0 0 0 0 7.1231 -1.9556 -2.0340 C 0 0 0 0 0 0 7.2468 -3.1403 -1.3893 F 0 0 0 0 0 0 9.4780 -0.3639 6.8950 H 0 0 0 0 0 0 9.5448 1.2795 7.5444 H 0 0 0 0 0 0 8.1842 0.2236 7.9460 H 0 0 0 0 0 0 8.3603 1.9298 5.6528 H 0 0 0 0 0 0 6.6185 2.9456 4.9643 H 0 0 0 0 0 0 5.5998 3.9980 2.9708 H 0 0 0 0 0 0 6.4877 -0.8963 3.0068 H 0 0 0 0 0 0 1.6336 -0.9399 0.6826 H 0 0 0 0 0 0 -0.3202 0.4581 1.2854 H 0 0 0 0 0 0 -0.0690 2.9262 1.5054 H 0 0 0 0 0 0 2.1470 3.9836 1.1206 H 0 0 0 0 0 0 7.4770 -0.5559 0.6600 H 0 0 0 0 0 0 6.3675 -1.8871 0.4837 H 0 0 0 0 0 0 6.4433 1.3531 -1.4777 H 0 0 0 0 0 0 6.8386 1.4450 -3.9197 H 0 0 0 0 0 0 7.4172 -0.6295 -5.1717 H 0 0 0 0 0 0 7.6065 -2.7982 -3.9584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 20 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC03050069 > 29.14 > 0.000129551 > 1 > ZINC03050069-1650 $$$$ ZINC03053542 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.1949 5.7025 -7.6910 C 0 0 0 0 0 0 -2.5221 5.0093 -6.3844 C 0 0 0 0 0 0 -2.3926 3.6111 -6.2625 C 0 0 0 0 0 0 -2.6913 2.9734 -5.0426 C 0 0 0 0 0 0 -3.1284 3.7298 -3.9277 C 0 0 0 0 0 0 -3.2559 5.1298 -4.0602 C 0 0 0 0 0 0 -2.9559 5.7668 -5.2789 C 0 0 0 0 0 0 -3.0805 7.1113 -5.3842 F 0 0 0 0 0 0 -3.4071 3.1757 -2.6475 N 0 0 0 0 0 0 -3.4329 1.8916 -2.2400 C 0 0 0 0 0 0 -3.3707 0.9180 -2.9855 O 0 0 0 0 0 0 -3.5344 1.6658 -0.7285 C 0 0 0 0 0 0 -2.5748 2.5312 -0.0117 N 0 0 0 0 0 0 -1.1686 2.2648 -0.1609 C 0 0 0 0 0 0 -0.7076 0.9340 -0.0107 C 0 0 0 0 0 0 0.6553 0.6202 -0.1539 C 0 0 0 0 0 0 1.5809 1.6339 -0.4485 C 0 0 0 0 0 0 1.1389 2.9594 -0.6030 C 0 0 0 0 0 0 -0.2289 3.2948 -0.4728 C 0 0 0 0 0 0 -0.6265 4.7233 -0.6664 C 0 0 0 0 0 0 -1.4218 5.3035 0.1497 N 0 0 0 0 0 0 -2.0136 4.5829 1.2661 C 0 0 0 0 0 0 -3.0359 3.5674 0.7318 C 0 0 0 0 0 0 -4.2326 3.7771 0.9236 O 0 0 0 0 0 0 -0.1320 5.4878 -1.8450 C 0 0 0 0 0 0 0.0320 6.8907 -1.7750 C 0 0 0 0 0 0 0.4609 7.6148 -2.9050 C 0 0 0 0 0 0 0.7230 6.9443 -4.1149 C 0 0 0 0 0 0 0.5567 5.5489 -4.1954 C 0 0 0 0 0 0 0.1298 4.8234 -3.0663 C 0 0 0 0 0 0 -1.3887 6.4212 -7.5416 H 0 0 0 0 0 0 -1.8840 4.9920 -8.4570 H 0 0 0 0 0 0 -3.0683 6.2419 -8.0585 H 0 0 0 0 0 0 -2.0603 3.0175 -7.1017 H 0 0 0 0 0 0 -2.5666 1.9025 -4.9899 H 0 0 0 0 0 0 -3.5735 5.7379 -3.2262 H 0 0 0 0 0 0 -3.5852 3.8517 -1.9192 H 0 0 0 0 0 0 -3.3538 0.6149 -0.5106 H 0 0 0 0 0 0 -4.5730 1.8307 -0.4387 H 0 0 0 0 0 0 -1.3882 0.1318 0.2329 H 0 0 0 0 0 0 0.9907 -0.4002 -0.0334 H 0 0 0 0 0 0 2.6296 1.3956 -0.5559 H 0 0 0 0 0 0 1.8644 3.7287 -0.8292 H 0 0 0 0 0 0 -1.2660 4.0920 1.8927 H 0 0 0 0 0 0 -2.5297 5.2894 1.9171 H 0 0 0 0 0 0 -0.1781 7.4181 -0.8549 H 0 0 0 0 0 0 0.5797 8.6871 -2.8450 H 0 0 0 0 0 0 1.0423 7.5021 -4.9836 H 0 0 0 0 0 0 0.7423 5.0352 -5.1278 H 0 0 0 0 0 0 -0.0149 3.7558 -3.1557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03053542 > 38.5083 > 0.00010661 > 1 > ZINC03053542-1651 $$$$ ZINC03055666 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.2775 8.8503 -6.9888 C 0 0 0 0 0 0 0.1010 8.2403 -5.6130 C 0 0 0 0 0 0 1.2223 7.8519 -4.8525 C 0 0 0 0 0 0 1.0477 7.2857 -3.5751 C 0 0 0 0 0 0 -0.2453 7.1063 -3.0388 C 0 0 0 0 0 0 -1.3688 7.4910 -3.8116 C 0 0 0 0 0 0 -1.1944 8.0562 -5.0893 C 0 0 0 0 0 0 -2.2761 8.4196 -5.8190 F 0 0 0 0 0 0 -0.3295 6.5155 -1.7481 N 0 0 0 0 0 0 -1.3738 6.4187 -0.9053 C 0 0 0 0 0 0 -2.4929 6.8811 -1.1160 O 0 0 0 0 0 0 -1.0944 5.6837 0.4087 C 0 0 0 0 0 0 -0.6207 4.3102 0.1836 N 0 0 0 0 0 0 0.7130 4.0443 0.1397 C 0 0 0 0 0 0 1.5570 4.9375 0.1023 O 0 0 0 0 0 0 1.0269 2.6213 0.0741 C 0 0 0 0 0 0 0.0581 1.6784 0.0263 C 0 0 0 0 0 0 -1.3437 2.0863 0.0412 C 0 0 0 0 0 0 -1.6203 3.3503 0.1247 N 0 0 0 0 0 0 -2.4831 1.1248 -0.0249 C 0 0 0 0 0 0 -2.2459 -0.2691 0.0018 C 0 0 0 0 0 0 -3.3281 -1.1696 -0.0666 C 0 0 0 0 0 0 -4.6589 -0.6928 -0.1643 C 0 0 0 0 0 0 -4.8836 0.6975 -0.1917 C 0 0 0 0 0 0 -3.8105 1.6068 -0.1234 C 0 0 0 0 0 0 -5.7702 -1.5030 -0.2357 O 0 0 0 0 0 0 -5.5786 -2.9100 -0.2173 C 0 0 0 0 0 0 -0.1762 9.8414 -7.0204 H 0 0 0 0 0 0 1.3300 8.9470 -7.2549 H 0 0 0 0 0 0 -0.2108 8.2288 -7.7399 H 0 0 0 0 0 0 2.2203 7.9853 -5.2438 H 0 0 0 0 0 0 1.9203 6.9935 -3.0078 H 0 0 0 0 0 0 -2.3783 7.3591 -3.4549 H 0 0 0 0 0 0 0.5315 6.1284 -1.3801 H 0 0 0 0 0 0 -2.0135 5.6618 0.9965 H 0 0 0 0 0 0 -0.3876 6.2673 1.0013 H 0 0 0 0 0 0 2.0650 2.3251 0.0588 H 0 0 0 0 0 0 0.3417 0.6412 -0.0313 H 0 0 0 0 0 0 -1.2528 -0.6800 0.0809 H 0 0 0 0 0 0 -3.1096 -2.2261 -0.0412 H 0 0 0 0 0 0 -5.8950 1.0701 -0.2679 H 0 0 0 0 0 0 -4.0279 2.6652 -0.1524 H 0 0 0 0 0 0 -5.1050 -3.2358 0.7097 H 0 0 0 0 0 0 -6.5471 -3.4054 -0.2838 H 0 0 0 0 0 0 -4.9799 -3.2421 -1.0666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03055666 > 28.0007 > 8.5693e-05 > 1 > ZINC03055666-1652 $$$$ ZINC03055670 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -8.4588 -2.9946 5.5620 C 0 0 0 0 0 0 -7.1453 -2.4568 5.6106 O 0 0 0 0 0 0 -6.2932 -2.7225 4.5619 C 0 0 0 0 0 0 -4.9995 -2.1706 4.6395 C 0 0 0 0 0 0 -4.0567 -2.3865 3.6162 C 0 0 0 0 0 0 -4.4070 -3.1690 2.4900 C 0 0 0 0 0 0 -5.7033 -3.7263 2.4000 C 0 0 0 0 0 0 -6.6379 -3.5045 3.4314 C 0 0 0 0 0 0 -3.4166 -3.3856 1.3965 C 0 0 0 0 0 0 -3.7503 -4.0054 0.1200 C 0 0 0 0 0 0 -2.7847 -4.1686 -0.8126 C 0 0 0 0 0 0 -1.4085 -3.7384 -0.5874 C 0 0 0 0 0 0 -0.5158 -3.8741 -1.4178 O 0 0 0 0 0 0 -1.2119 -3.1509 0.6267 N 0 0 0 0 0 0 -2.1949 -3.0008 1.5984 N 0 0 0 0 0 0 0.1340 -2.6987 1.0302 C 0 0 0 0 0 0 0.3056 -1.1724 1.0939 C 0 0 0 0 0 0 1.3950 -0.7108 1.4259 O 0 0 0 0 0 0 -0.7686 -0.4233 0.7936 N 0 0 0 0 0 0 -0.9433 0.9855 0.8091 C 0 0 0 0 0 0 0.1286 1.9100 0.7694 C 0 0 0 0 0 0 -0.1280 3.2949 0.7730 C 0 0 0 0 0 0 -1.4528 3.7689 0.8091 C 0 0 0 0 0 0 -2.5231 2.8549 0.8374 C 0 0 0 0 0 0 -2.2716 1.4694 0.8340 C 0 0 0 0 0 0 -3.6066 0.3690 0.8650 Cl 0 0 0 0 0 0 -8.4426 -4.0850 5.5370 H 0 0 0 0 0 0 -9.0035 -2.6941 6.4570 H 0 0 0 0 0 0 -9.0113 -2.6203 4.6991 H 0 0 0 0 0 0 -4.7295 -1.5712 5.4970 H 0 0 0 0 0 0 -3.0782 -1.9384 3.7121 H 0 0 0 0 0 0 -6.0074 -4.3342 1.5633 H 0 0 0 0 0 0 -7.6167 -3.9479 3.3311 H 0 0 0 0 0 0 -4.7536 -4.3273 -0.1030 H 0 0 0 0 0 0 -3.0274 -4.6239 -1.7611 H 0 0 0 0 0 0 0.9212 -3.0961 0.3873 H 0 0 0 0 0 0 0.3510 -3.0973 2.0217 H 0 0 0 0 0 0 -1.6092 -0.9594 0.6269 H 0 0 0 0 0 0 1.1558 1.5794 0.7288 H 0 0 0 0 0 0 0.6966 3.9931 0.7452 H 0 0 0 0 0 0 -1.6478 4.8318 0.8114 H 0 0 0 0 0 0 -3.5409 3.2154 0.8608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03055670 > 21.0631 > 0.000120164 > 1 > ZINC03055670-1653 $$$$ ZINC03055672 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.3641 -1.7137 2.1924 C 0 0 0 0 0 0 -4.0124 -0.9490 3.3441 C 0 0 0 0 0 0 -4.4617 0.3827 3.1377 C 0 0 0 0 0 0 -5.0533 1.0919 4.2113 C 0 0 0 0 0 0 -5.2087 0.4841 5.4692 C 0 0 0 0 0 0 -4.7664 -0.8338 5.6713 C 0 0 0 0 0 0 -4.1670 -1.5509 4.6200 C 0 0 0 0 0 0 -3.6282 -3.1620 4.9427 Cl 0 0 0 0 0 0 -4.2600 0.9589 1.8514 N 0 0 0 0 0 0 -4.7586 2.0805 1.3006 C 0 0 0 0 0 0 -5.5501 2.8453 1.8481 O 0 0 0 0 0 0 -4.2862 2.3759 -0.1262 C 0 0 0 0 0 0 -2.8198 2.4288 -0.2275 N 0 0 0 0 0 0 -2.1158 1.3183 -0.5783 C 0 0 0 0 0 0 -2.6363 0.2061 -0.6389 O 0 0 0 0 0 0 -0.6958 1.5675 -0.7989 C 0 0 0 0 0 0 -0.1512 2.7934 -0.6244 C 0 0 0 0 0 0 -1.0002 3.9045 -0.2044 C 0 0 0 0 0 0 -2.2671 3.6862 -0.0350 N 0 0 0 0 0 0 -0.4914 5.2871 0.0345 C 0 0 0 0 0 0 0.8614 5.6072 -0.2257 C 0 0 0 0 0 0 1.3337 6.9146 0.0074 C 0 0 0 0 0 0 0.4652 7.9182 0.5038 C 0 0 0 0 0 0 -0.8798 7.5882 0.7608 C 0 0 0 0 0 0 -1.3633 6.2857 0.5313 C 0 0 0 0 0 0 0.8456 9.2170 0.7585 O 0 0 0 0 0 0 2.1962 9.5820 0.5151 C 0 0 0 0 0 0 -2.3876 -1.2874 1.9613 H 0 0 0 0 0 0 -3.2204 -2.7719 2.4017 H 0 0 0 0 0 0 -3.9831 -1.6572 1.2965 H 0 0 0 0 0 0 -5.3911 2.1112 4.1006 H 0 0 0 0 0 0 -5.6633 1.0337 6.2804 H 0 0 0 0 0 0 -4.8819 -1.2986 6.6396 H 0 0 0 0 0 0 -3.6748 0.4231 1.2222 H 0 0 0 0 0 0 -4.7093 3.3311 -0.4414 H 0 0 0 0 0 0 -4.7139 1.6341 -0.8030 H 0 0 0 0 0 0 -0.0714 0.7419 -1.1058 H 0 0 0 0 0 0 0.9043 2.9237 -0.7926 H 0 0 0 0 0 0 1.5594 4.8805 -0.6077 H 0 0 0 0 0 0 2.3712 7.1230 -0.2043 H 0 0 0 0 0 0 -1.5487 8.3468 1.1409 H 0 0 0 0 0 0 -2.4014 6.0753 0.7461 H 0 0 0 0 0 0 2.8835 9.0020 1.1324 H 0 0 0 0 0 0 2.4597 9.4574 -0.5361 H 0 0 0 0 0 0 2.3354 10.6333 0.7667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03055672 > 26.5064 > 0.000109821 > 1 > ZINC03055672-1654 $$$$ ZINC03060389 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 7.7278 4.1347 2.8038 C 0 0 0 0 0 0 6.7717 4.6126 1.7252 C 0 0 0 0 0 0 5.4980 4.0167 1.6124 C 0 0 0 0 0 0 4.5750 4.4297 0.6252 C 0 0 0 0 0 0 4.9564 5.4698 -0.2656 C 0 0 0 0 0 0 6.2270 6.0652 -0.1544 C 0 0 0 0 0 0 7.1393 5.6457 0.8341 C 0 0 0 0 0 0 8.5006 6.3125 0.9232 C 0 0 0 0 0 0 4.1262 5.9280 -1.2498 O 0 0 0 0 0 0 3.2565 3.7460 0.5791 C 0 0 0 0 0 0 2.3101 4.0221 -0.2281 N 0 0 0 0 0 0 1.1292 3.2824 -0.1727 C 0 0 0 0 0 0 1.1230 1.8654 -0.2694 C 0 0 0 0 0 0 -0.0934 1.1536 -0.2322 C 0 0 0 0 0 0 -1.2859 1.8827 -0.1108 C 0 0 0 0 0 0 -1.3201 3.2902 -0.0279 C 0 0 0 0 0 0 -0.0929 3.9856 -0.0657 C 0 0 0 0 0 0 -2.6313 3.7106 0.0796 N 0 0 0 0 0 0 -3.3306 2.5645 0.0560 C 0 0 0 0 0 0 -2.5849 1.4173 -0.0562 O 0 0 0 0 0 0 -4.7830 2.4188 0.1380 C 0 0 0 0 0 0 -5.4014 1.1523 0.0911 C 0 0 0 0 0 0 -6.8041 1.0693 0.1750 C 0 0 0 0 0 0 -7.5403 2.2589 0.3030 C 0 0 0 0 0 0 -6.9655 3.4748 0.3495 N 0 0 0 0 0 0 -5.6183 3.5479 0.2679 C 0 0 0 0 0 0 7.9842 4.9536 3.4763 H 0 0 0 0 0 0 7.2900 3.3359 3.4029 H 0 0 0 0 0 0 8.6460 3.7522 2.3576 H 0 0 0 0 0 0 5.2249 3.2281 2.2988 H 0 0 0 0 0 0 6.4961 6.8541 -0.8420 H 0 0 0 0 0 0 8.6331 6.7828 1.8977 H 0 0 0 0 0 0 9.2954 5.5807 0.7785 H 0 0 0 0 0 0 8.6160 7.0848 0.1621 H 0 0 0 0 0 0 3.2940 5.4641 -1.2367 H 0 0 0 0 0 0 3.1215 2.9493 1.3172 H 0 0 0 0 0 0 2.0486 1.3178 -0.3873 H 0 0 0 0 0 0 -0.1180 0.0776 -0.3057 H 0 0 0 0 0 0 -0.1059 5.0632 -0.0109 H 0 0 0 0 0 0 -4.8158 0.2501 -0.0079 H 0 0 0 0 0 0 -7.3072 0.1143 0.1417 H 0 0 0 0 0 0 -8.6180 2.2331 0.3700 H 0 0 0 0 0 0 -5.2020 4.5438 0.3093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 M END > ZINC03060389 > -1.36277 > 8.5757e-05 > 1 > ZINC03060389-1655 $$$$ ZINC03060485 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.0536 4.2867 -2.6095 C 0 0 0 0 0 0 0.2399 3.9390 -1.3516 C 0 0 0 0 0 0 1.1141 3.5148 -0.2400 N 0 0 0 0 0 0 1.1558 2.1125 0.0502 C 0 0 0 0 0 0 -0.0525 1.4055 0.2552 C 0 0 0 0 0 0 -0.0544 0.0133 0.4911 C 0 0 0 0 0 0 1.1772 -0.6789 0.5467 C 0 0 0 0 0 0 2.3869 0.0128 0.3486 C 0 0 0 0 0 0 2.3751 1.3969 0.0963 C 0 0 0 0 0 0 3.8977 2.2457 -0.0732 S 0 0 0 0 0 0 3.7469 3.1553 1.4227 C 0 0 0 0 0 0 4.6553 2.8851 2.4654 C 0 0 0 0 0 0 4.5483 3.5645 3.6928 C 0 0 0 0 0 0 3.5312 4.5186 3.8775 C 0 0 0 0 0 0 2.6217 4.7873 2.8361 C 0 0 0 0 0 0 2.7030 4.0997 1.6027 C 0 0 0 0 0 0 1.7389 4.4772 0.5014 C 0 0 0 0 0 0 1.4912 5.6775 0.3533 O 0 0 0 0 0 0 -1.3570 -0.6975 0.7219 C 0 0 0 0 0 0 -2.3181 -0.1183 1.2222 O 0 0 0 0 0 0 -1.4107 -1.9595 0.2862 N 0 0 0 0 0 0 -2.5890 -2.8055 0.3733 C 0 0 0 0 0 0 -2.2422 -4.2359 0.1204 C 0 0 0 0 0 0 -1.2817 -4.9910 0.7458 C 0 0 0 0 0 0 -1.2089 -6.3266 0.2524 C 0 0 0 0 0 0 -2.1155 -6.5722 -0.7448 C 0 0 0 0 0 0 -3.0808 -5.1654 -1.0957 S 0 0 0 0 0 0 1.7269 5.1261 -2.4311 H 0 0 0 0 0 0 1.6561 3.4383 -2.9362 H 0 0 0 0 0 0 0.3954 4.5643 -3.4330 H 0 0 0 0 0 0 -0.4688 3.1567 -1.6201 H 0 0 0 0 0 0 -0.3768 4.7902 -1.0562 H 0 0 0 0 0 0 -0.9975 1.9315 0.2390 H 0 0 0 0 0 0 1.2084 -1.7376 0.7588 H 0 0 0 0 0 0 3.3279 -0.5150 0.4030 H 0 0 0 0 0 0 5.4370 2.1533 2.3222 H 0 0 0 0 0 0 5.2486 3.3574 4.4889 H 0 0 0 0 0 0 3.4518 5.0511 4.8147 H 0 0 0 0 0 0 1.8546 5.5355 2.9817 H 0 0 0 0 0 0 -0.6000 -2.3389 -0.1744 H 0 0 0 0 0 0 -3.0450 -2.7102 1.3607 H 0 0 0 0 0 0 -3.3305 -2.4577 -0.3478 H 0 0 0 0 0 0 -0.6379 -4.6345 1.5372 H 0 0 0 0 0 0 -0.5058 -7.0492 0.6423 H 0 0 0 0 0 0 -2.2807 -7.4895 -1.2927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC03060485 > 31.82 > 8.06073e-05 > 1 > ZINC03060485-1656 $$$$ ZINC03061145 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 7.0183 -0.7729 -0.8468 C 0 0 0 0 0 0 6.2153 -1.2888 0.3591 C 0 0 0 0 0 0 4.9801 -0.5063 0.5634 N 0 0 0 0 0 0 4.9816 0.4325 1.6456 C 0 0 0 0 0 0 5.3516 0.0031 2.9420 C 0 0 0 0 0 0 5.4156 0.9100 4.0223 C 0 0 0 0 0 0 5.0802 2.2664 3.8055 C 0 0 0 0 0 0 4.7064 2.7061 2.5218 C 0 0 0 0 0 0 4.6635 1.7967 1.4492 C 0 0 0 0 0 0 4.1243 2.3546 -0.1211 S 0 0 0 0 0 0 2.6213 1.4442 -0.1122 C 0 0 0 0 0 0 1.4068 2.1570 -0.0637 C 0 0 0 0 0 0 0.1813 1.4671 -0.0190 C 0 0 0 0 0 0 0.1700 0.0605 -0.0248 C 0 0 0 0 0 0 1.3840 -0.6522 -0.0709 C 0 0 0 0 0 0 2.6255 0.0251 -0.0969 C 0 0 0 0 0 0 3.8915 -0.7931 -0.2105 C 0 0 0 0 0 0 3.8710 -1.7640 -0.9726 O 0 0 0 0 0 0 5.7952 0.4118 5.3874 C 0 0 0 0 0 0 5.5602 -0.7438 5.7331 O 0 0 0 0 0 0 6.4557 1.2792 6.1567 N 0 0 0 0 0 0 6.9357 0.9877 7.4958 C 0 0 0 0 0 0 7.5963 2.1782 8.1157 C 0 0 0 0 0 0 8.1896 2.3900 9.3291 C 0 0 0 0 0 0 8.6368 3.7405 9.3304 C 0 0 0 0 0 0 8.2839 4.2566 8.1162 C 0 0 0 0 0 0 7.6482 3.3180 7.3630 O 0 0 0 0 0 0 7.9444 -1.3355 -0.9658 H 0 0 0 0 0 0 6.4538 -0.8712 -1.7750 H 0 0 0 0 0 0 7.2808 0.2786 -0.7248 H 0 0 0 0 0 0 6.8631 -1.2433 1.2336 H 0 0 0 0 0 0 5.9857 -2.3486 0.2318 H 0 0 0 0 0 0 5.5860 -1.0374 3.1218 H 0 0 0 0 0 0 5.0887 2.9761 4.6201 H 0 0 0 0 0 0 4.4391 3.7403 2.3603 H 0 0 0 0 0 0 1.4163 3.2372 -0.0606 H 0 0 0 0 0 0 -0.7481 2.0168 0.0148 H 0 0 0 0 0 0 -0.7693 -0.4737 -0.0016 H 0 0 0 0 0 0 1.3640 -1.7331 -0.0932 H 0 0 0 0 0 0 6.6621 2.1976 5.7964 H 0 0 0 0 0 0 6.0998 0.6641 8.1181 H 0 0 0 0 0 0 7.6395 0.1549 7.4532 H 0 0 0 0 0 0 8.2898 1.6607 10.1202 H 0 0 0 0 0 0 9.1523 4.2686 10.1198 H 0 0 0 0 0 0 8.4028 5.2240 7.6488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC03061145 > 25.4798 > 8.87554e-05 > 1 > ZINC03061145-1657 $$$$ ZINC03077663 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 9.5670 3.7967 -0.9971 C 0 0 0 0 0 0 8.0769 3.4473 -0.8848 C 0 0 0 0 0 0 7.2644 4.0423 -2.0444 C 0 0 0 0 0 0 7.9228 1.9983 -0.8514 N 0 0 0 0 0 0 6.9877 1.3193 -0.1728 C 0 0 0 0 0 0 6.0960 1.8867 0.4618 O 0 0 0 0 0 0 7.0338 -0.1802 -0.3280 C 0 0 0 0 0 0 8.2299 -0.9776 -0.4872 C 0 0 0 0 0 0 7.9541 -2.3089 -0.6403 C 0 0 0 0 0 0 6.2576 -2.6410 -0.5493 S 0 0 0 0 0 0 5.8784 -0.9463 -0.3081 C 0 0 0 0 0 0 4.6158 -0.4776 -0.1088 N 0 0 0 0 0 0 3.4271 -1.0556 -0.3466 C 0 0 0 0 0 0 3.2678 -2.2010 -0.7662 O 0 0 0 0 0 0 2.2401 -0.2028 0.0071 C 0 0 0 0 0 0 1.0376 -0.8164 0.4236 C 0 0 0 0 0 0 -0.0902 -0.0367 0.7474 C 0 0 0 0 0 0 -0.0278 1.3661 0.6489 C 0 0 0 0 0 0 1.1603 1.9879 0.2206 C 0 0 0 0 0 0 2.2884 1.2086 -0.1041 C 0 0 0 0 0 0 9.5839 -0.4248 -0.4925 C 0 0 0 0 0 0 10.3475 -0.4492 -1.6776 C 0 0 0 0 0 0 11.6431 0.1032 -1.6968 C 0 0 0 0 0 0 12.1820 0.6757 -0.5283 C 0 0 0 0 0 0 11.4270 0.6913 0.6604 C 0 0 0 0 0 0 10.1310 0.1400 0.6787 C 0 0 0 0 0 0 10.0064 3.4014 -1.9138 H 0 0 0 0 0 0 9.7165 4.8770 -0.9974 H 0 0 0 0 0 0 10.1311 3.3908 -0.1563 H 0 0 0 0 0 0 7.7042 3.8693 0.0515 H 0 0 0 0 0 0 6.2029 3.8148 -1.9376 H 0 0 0 0 0 0 7.3616 5.1280 -2.0739 H 0 0 0 0 0 0 7.5937 3.6529 -3.0082 H 0 0 0 0 0 0 8.6155 1.4437 -1.3333 H 0 0 0 0 0 0 8.6508 -3.1223 -0.7814 H 0 0 0 0 0 0 4.5640 0.4686 0.2466 H 0 0 0 0 0 0 0.9821 -1.8940 0.4953 H 0 0 0 0 0 0 -1.0032 -0.5169 1.0684 H 0 0 0 0 0 0 -0.8930 1.9641 0.8961 H 0 0 0 0 0 0 1.2056 3.0642 0.1369 H 0 0 0 0 0 0 3.1841 1.7092 -0.4440 H 0 0 0 0 0 0 9.9370 -0.8885 -2.5761 H 0 0 0 0 0 0 12.2252 0.0847 -2.6072 H 0 0 0 0 0 0 13.1772 1.0971 -0.5419 H 0 0 0 0 0 0 11.8416 1.1251 1.5591 H 0 0 0 0 0 0 9.5538 0.1547 1.5926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03077663 > 15.8809 > 4.34876e-05 > 1 > ZINC03077663-1658 $$$$ ZINC03100236 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.1921 1.2380 -0.3383 C 0 0 0 0 0 0 0.8445 2.0039 0.2268 C 0 0 0 0 0 0 2.1644 1.5126 0.2360 C 0 0 0 0 0 0 2.4572 0.2416 -0.3164 C 0 0 0 0 0 0 1.4122 -0.5144 -0.8906 C 0 0 0 0 0 0 0.0932 -0.0209 -0.8987 C 0 0 0 0 0 0 3.7638 -0.3143 -0.3631 N 0 0 0 0 0 0 4.8647 0.0252 0.3269 C 0 0 0 0 0 0 4.8801 0.8245 1.2643 O 0 0 0 0 0 0 6.0783 -0.7772 -0.0389 C 0 0 0 0 0 0 6.4576 -1.1288 -1.3849 C 0 0 0 0 0 0 7.6018 -1.8826 -1.4239 C 0 0 0 0 0 0 8.2524 -2.1603 0.1592 S 0 0 0 0 0 0 6.9746 -1.2277 0.9161 C 0 0 0 0 0 0 6.9032 -0.9754 2.2531 N 0 0 0 0 0 0 7.5406 -1.5716 3.2767 C 0 0 0 0 0 0 8.3738 -2.4681 3.1602 O 0 0 0 0 0 0 7.2267 -1.0257 4.6389 C 0 0 0 0 0 0 8.2132 -1.0194 5.6446 C 0 0 0 0 0 0 7.8849 -0.5258 6.9210 C 0 0 0 0 0 0 6.5761 -0.0695 7.1484 C 0 0 0 0 0 0 5.6181 -0.0864 6.2024 N 0 0 0 0 0 0 5.9392 -0.5618 4.9816 C 0 0 0 0 0 0 8.2707 -2.4085 -2.6516 C 0 0 0 0 0 0 7.3658 -2.3002 -3.8902 C 0 0 0 0 0 0 6.6133 -0.9570 -3.9198 C 0 0 0 0 0 0 5.7430 -0.7517 -2.6631 C 0 0 0 0 0 0 -1.2041 1.6171 -0.3428 H 0 0 0 0 0 0 0.6294 2.9726 0.6544 H 0 0 0 0 0 0 2.9350 2.1336 0.6682 H 0 0 0 0 0 0 1.6084 -1.4841 -1.3243 H 0 0 0 0 0 0 -0.7016 -0.6093 -1.3340 H 0 0 0 0 0 0 3.8918 -1.0974 -0.9826 H 0 0 0 0 0 0 6.2597 -0.2335 2.4975 H 0 0 0 0 0 0 9.2104 -1.3839 5.4419 H 0 0 0 0 0 0 8.6202 -0.5018 7.7115 H 0 0 0 0 0 0 6.2895 0.3147 8.1163 H 0 0 0 0 0 0 5.1355 -0.5664 4.2593 H 0 0 0 0 0 0 9.1851 -1.8386 -2.8208 H 0 0 0 0 0 0 8.5790 -3.4438 -2.5006 H 0 0 0 0 0 0 7.9519 -2.4414 -4.7990 H 0 0 0 0 0 0 6.6332 -3.1082 -3.8678 H 0 0 0 0 0 0 7.3479 -0.1523 -3.9777 H 0 0 0 0 0 0 6.0012 -0.8770 -4.8187 H 0 0 0 0 0 0 5.4098 0.2866 -2.6297 H 0 0 0 0 0 0 4.8443 -1.3598 -2.7687 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03100236 > -1.82528 > 6.51725e-05 > 1 > ZINC03100236-1659 $$$$ ZINC03100320 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.2495 3.8655 -3.8969 C 0 0 0 0 0 0 2.1012 3.5889 -2.5927 C 0 0 0 0 0 0 0.7680 3.3498 -1.9176 C 0 0 0 0 0 0 0.7130 2.0035 -1.3714 N 0 0 0 0 0 0 -0.2892 1.5538 -0.6075 C 0 0 0 0 0 0 -1.2652 2.2384 -0.3018 O 0 0 0 0 0 0 -0.2046 0.1193 -0.1882 C 0 0 0 0 0 0 0.9729 -0.6387 0.0422 C 0 0 0 0 0 0 0.6824 -1.8649 0.4579 N 0 0 0 0 0 0 -0.6762 -1.9287 0.5454 N 0 0 0 0 0 0 -1.2327 -0.7271 0.1141 C 0 0 0 0 0 0 -2.5475 -0.3964 0.0495 N 0 0 0 0 0 0 -3.5413 -1.1112 -0.4989 C 0 0 0 0 0 0 -3.3967 -2.2428 -0.9564 O 0 0 0 0 0 0 -4.8817 -0.4852 -0.5064 C 0 0 0 0 0 0 -6.1119 -1.0491 -0.7275 C 0 0 0 0 0 0 -7.1828 -0.1077 -0.6684 C 0 0 0 0 0 0 -6.7550 1.1691 -0.4105 C 0 0 0 0 0 0 -5.0211 1.2415 -0.2400 S 0 0 0 0 0 0 -1.2781 -3.1007 1.0677 C 0 0 0 0 0 0 -2.2954 -3.0120 2.0436 C 0 0 0 0 0 0 -2.8797 -4.1817 2.5685 C 0 0 0 0 0 0 -2.4436 -5.4462 2.1273 C 0 0 0 0 0 0 -1.4205 -5.5410 1.1639 C 0 0 0 0 0 0 -0.8368 -4.3712 0.6387 C 0 0 0 0 0 0 1.3980 3.9307 -4.5592 H 0 0 0 0 0 0 3.2283 4.0316 -4.3232 H 0 0 0 0 0 0 2.9778 3.5356 -1.9618 H 0 0 0 0 0 0 -0.0514 3.4906 -2.6251 H 0 0 0 0 0 0 0.6355 4.0838 -1.1203 H 0 0 0 0 0 0 1.4419 1.3613 -1.6382 H 0 0 0 0 0 0 2.0077 -0.3478 -0.0641 H 0 0 0 0 0 0 -2.7620 0.5707 0.2492 H 0 0 0 0 0 0 -6.2662 -2.1000 -0.9278 H 0 0 0 0 0 0 -8.2129 -0.3986 -0.8187 H 0 0 0 0 0 0 -7.3455 2.0698 -0.3165 H 0 0 0 0 0 0 -2.6295 -2.0460 2.3903 H 0 0 0 0 0 0 -3.6620 -4.1082 3.3094 H 0 0 0 0 0 0 -2.8924 -6.3435 2.5283 H 0 0 0 0 0 0 -1.0824 -6.5093 0.8255 H 0 0 0 0 0 0 -0.0514 -4.4426 -0.0995 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03100320 > 12.0615 > 6.48771e-05 > 1 > ZINC03100320-1660 $$$$ ZINC03117237 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -10.2981 8.1517 -2.6542 C 0 0 0 0 0 0 -9.8364 7.1559 -1.6797 N 0 0 0 0 0 0 -10.7898 6.8198 -0.6156 C 0 0 0 0 0 0 -8.5981 6.5748 -1.7572 C 0 0 0 0 0 0 -7.4447 6.8998 -2.9400 S 0 0 0 0 0 0 -8.4746 5.7016 -0.7108 O 0 0 0 0 0 0 -7.3313 4.9516 -0.5568 C 0 0 0 0 0 0 -7.2747 3.6390 -1.0701 C 0 0 0 0 0 0 -6.1246 2.8501 -0.8730 C 0 0 0 0 0 0 -5.0199 3.3604 -0.1573 C 0 0 0 0 0 0 -5.0982 4.6599 0.3967 C 0 0 0 0 0 0 -6.2506 5.4470 0.2038 C 0 0 0 0 0 0 -3.8036 2.5038 0.0455 C 0 0 0 0 0 0 -3.9191 1.2917 0.2138 O 0 0 0 0 0 0 -2.6412 3.1712 -0.0402 N 0 0 0 0 0 0 -1.3062 2.7124 0.1533 C 0 0 0 0 0 0 -0.9482 1.3511 -0.0087 C 0 0 0 0 0 0 0.3827 0.9319 0.1643 C 0 0 0 0 0 0 1.3791 1.8662 0.4923 C 0 0 0 0 0 0 1.0473 3.2262 0.6454 C 0 0 0 0 0 0 -0.2955 3.6601 0.4756 C 0 0 0 0 0 0 -0.5885 5.0377 0.6407 C 0 0 0 0 0 0 0.4290 5.9568 0.9621 C 0 0 0 0 0 0 1.7538 5.5149 1.1253 C 0 0 0 0 0 0 2.0617 4.1516 0.9680 C 0 0 0 0 0 0 -10.3073 7.7289 -3.6601 H 0 0 0 0 0 0 -11.3057 8.5079 -2.4412 H 0 0 0 0 0 0 -9.6385 9.0208 -2.6574 H 0 0 0 0 0 0 -11.0334 5.7566 -0.6408 H 0 0 0 0 0 0 -10.3685 7.0504 0.3640 H 0 0 0 0 0 0 -11.7256 7.3710 -0.7065 H 0 0 0 0 0 0 -8.1122 3.2360 -1.6208 H 0 0 0 0 0 0 -6.0868 1.8467 -1.2748 H 0 0 0 0 0 0 -4.2863 5.0571 0.9885 H 0 0 0 0 0 0 -6.3046 6.4359 0.6355 H 0 0 0 0 0 0 -2.7423 4.1577 -0.2047 H 0 0 0 0 0 0 -1.6790 0.6035 -0.2780 H 0 0 0 0 0 0 0.6381 -0.1103 0.0398 H 0 0 0 0 0 0 2.3989 1.5333 0.6212 H 0 0 0 0 0 0 -1.5911 5.4186 0.5306 H 0 0 0 0 0 0 0.1925 7.0039 1.0851 H 0 0 0 0 0 0 2.5342 6.2204 1.3723 H 0 0 0 0 0 0 3.0818 3.8197 1.0960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03117237 > 35.1818 > 0.000115212 > 1 > ZINC03117237-1661 $$$$ ZINC03171876 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.0681 3.1969 -1.1342 C 0 0 0 0 0 0 -2.8445 2.6764 -1.8970 C 0 0 0 0 0 0 -1.7229 2.2160 -0.9580 C 0 0 0 0 0 0 -0.5189 1.6463 -1.7258 C 0 0 0 0 0 0 0.4886 1.0939 -0.8243 N 0 0 1 0 0 0 0.5214 -0.5853 -0.5377 P 0 0 2 0 0 0 1.2383 -1.3698 -1.5774 O 0 0 0 0 0 0 -1.1998 -1.0800 -0.2908 C 0 0 0 0 0 0 -1.8652 -0.9999 0.8750 C 0 0 0 0 0 0 -1.2018 -0.2520 2.3489 S 0 0 0 0 0 0 0.5479 -0.5790 2.2646 C 0 0 0 0 0 0 1.2325 -0.7285 1.1165 C 0 0 0 0 0 0 1.1546 -0.7972 3.5917 C 0 0 0 0 0 0 0.8789 0.0834 4.6619 C 0 0 0 0 0 0 1.4779 -0.1205 5.9205 C 0 0 0 0 0 0 2.3598 -1.2006 6.1156 C 0 0 0 0 0 0 2.6456 -2.0759 5.0503 C 0 0 0 0 0 0 2.0482 -1.8732 3.7908 C 0 0 0 0 0 0 -3.2960 -1.3314 0.9979 C 0 0 0 0 0 0 -3.7713 -2.0508 2.1166 C 0 0 0 0 0 0 -5.1378 -2.3772 2.2197 C 0 0 0 0 0 0 -6.0341 -1.9910 1.2045 C 0 0 0 0 0 0 -5.5636 -1.2805 0.0834 C 0 0 0 0 0 0 -4.1975 -0.9546 -0.0225 C 0 0 0 0 0 0 -4.4899 2.4246 -0.4896 H 0 0 0 0 0 0 -3.8090 4.0509 -0.5075 H 0 0 0 0 0 0 -4.8500 3.5167 -1.8234 H 0 0 0 0 0 0 -2.4709 3.4573 -2.5608 H 0 0 0 0 0 0 -3.1497 1.8475 -2.5371 H 0 0 0 0 0 0 -2.1264 1.4779 -0.2681 H 0 0 0 0 0 0 -1.3958 3.0539 -0.3405 H 0 0 0 0 0 0 -0.0739 2.4362 -2.3318 H 0 0 0 0 0 0 -0.8489 0.8803 -2.4300 H 0 0 0 0 0 0 1.3994 1.4671 -1.0792 H 0 0 0 0 0 0 -1.6758 -1.5251 -1.1504 H 0 0 0 0 0 0 2.2742 -1.0075 1.1432 H 0 0 0 0 0 0 0.2140 0.9238 4.5244 H 0 0 0 0 0 0 1.2624 0.5549 6.7358 H 0 0 0 0 0 0 2.8188 -1.3563 7.0814 H 0 0 0 0 0 0 3.3232 -2.9041 5.1990 H 0 0 0 0 0 0 2.2720 -2.5562 2.9842 H 0 0 0 0 0 0 -3.0919 -2.3610 2.8974 H 0 0 0 0 0 0 -5.4974 -2.9265 3.0777 H 0 0 0 0 0 0 -7.0821 -2.2417 1.2848 H 0 0 0 0 0 0 -6.2508 -0.9845 -0.6960 H 0 0 0 0 0 0 -3.8500 -0.4029 -0.8842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC03171876 > -14.8431 > 7.89714e-05 > 1 > 5_S_6_4_34 > 6_ANS_5_7_8_12 > 5_S_6_4_34 > 6_ANS_5_7_8_12 > ZINC03171876-1662 $$$$ ZINC03174129 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.7781 9.5628 -2.3230 C 0 0 0 0 0 0 -3.2999 9.5137 -0.9994 C 0 0 0 0 0 0 -2.4586 8.4599 -0.5914 C 0 0 0 0 0 0 -2.1053 7.4404 -1.5000 C 0 0 0 0 0 0 -2.5677 7.5070 -2.8342 C 0 0 0 0 0 0 -3.4090 8.5607 -3.2408 C 0 0 0 0 0 0 -1.2095 6.4275 -1.0654 N 0 0 0 0 0 0 -1.3407 5.0766 -1.1534 C 0 0 0 0 0 0 -2.6889 4.2666 -1.7294 S 0 0 0 0 0 0 -0.1831 4.5267 -0.6948 N 0 0 0 0 0 0 0.2422 3.1626 -0.6231 C 0 0 0 0 0 0 -0.6206 2.1241 -0.1934 C 0 0 0 0 0 0 -0.1752 0.7909 -0.1353 C 0 0 0 0 0 0 1.1479 0.4758 -0.4869 C 0 0 0 0 0 0 2.0314 1.5028 -0.8639 C 0 0 0 0 0 0 1.6019 2.8486 -0.9072 C 0 0 0 0 0 0 2.5899 3.8883 -1.2212 C 0 0 0 0 0 0 2.3880 4.8019 -2.1770 N 0 0 0 0 0 0 3.4947 5.6107 -2.1793 N 0 0 0 0 0 0 4.2890 5.1279 -1.2265 C 0 0 0 0 0 0 3.7647 4.0676 -0.5676 N 0 0 0 0 0 0 4.3068 3.2702 0.5330 C 0 0 0 0 0 0 5.2645 4.0354 1.4603 C 0 0 0 0 0 0 6.6754 4.2436 0.8821 C 0 0 0 0 0 0 6.7117 4.7060 -0.5837 C 0 0 0 0 0 0 5.6265 5.7358 -0.9267 C 0 0 0 0 0 0 -4.4250 10.3698 -2.6360 H 0 0 0 0 0 0 -3.5790 10.2848 -0.2963 H 0 0 0 0 0 0 -2.0980 8.4342 0.4264 H 0 0 0 0 0 0 -2.2829 6.7483 -3.5495 H 0 0 0 0 0 0 -3.7690 8.5978 -4.2586 H 0 0 0 0 0 0 -0.4070 6.7727 -0.5664 H 0 0 0 0 0 0 0.5833 5.1792 -0.6342 H 0 0 0 0 0 0 -1.6404 2.3334 0.0932 H 0 0 0 0 0 0 -0.8563 0.0105 0.1727 H 0 0 0 0 0 0 1.4866 -0.5501 -0.4554 H 0 0 0 0 0 0 3.0514 1.2554 -1.1185 H 0 0 0 0 0 0 4.7981 2.3893 0.1186 H 0 0 0 0 0 0 3.4689 2.9107 1.1318 H 0 0 0 0 0 0 5.3606 3.4888 2.3996 H 0 0 0 0 0 0 4.8204 4.9944 1.7315 H 0 0 0 0 0 0 7.2477 3.3190 0.9697 H 0 0 0 0 0 0 7.1970 4.9724 1.5044 H 0 0 0 0 0 0 6.6338 3.8543 -1.2615 H 0 0 0 0 0 0 7.6924 5.1438 -0.7737 H 0 0 0 0 0 0 5.9394 6.2886 -1.8136 H 0 0 0 0 0 0 5.5172 6.4764 -0.1344 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03174129 > 46.3011 > 7.46302e-05 > 1 > ZINC03174129-1663 $$$$ ZINC03175189 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 9.0127 0.1232 -0.7247 C 0 0 0 0 0 0 7.9689 -0.2297 0.1487 C 0 0 0 0 0 0 6.6496 0.1785 -0.1248 C 0 0 0 0 0 0 6.3517 0.9479 -1.2778 C 0 0 0 0 0 0 7.4161 1.2987 -2.1523 C 0 0 0 0 0 0 8.7360 0.8866 -1.8731 C 0 0 0 0 0 0 7.1631 2.0614 -3.3086 C 0 0 0 0 0 0 5.8537 2.4741 -3.6060 C 0 0 0 0 0 0 4.7935 2.1298 -2.7489 C 0 0 0 0 0 0 5.0267 1.3736 -1.5735 C 0 0 0 0 0 0 3.9713 0.9895 -0.6961 N 0 0 0 0 0 0 2.7170 1.4517 -0.5748 C 0 0 0 0 0 0 2.2305 2.3610 -1.2433 O 0 0 0 0 0 0 1.8427 0.7643 0.4852 C 0 0 1 0 0 0 1.6115 1.5152 1.2404 H 0 0 0 0 0 0 0.5209 0.2463 -0.1073 C 0 0 0 0 0 0 0.1793 -0.9760 0.7386 C 0 0 0 0 0 0 1.5476 -1.5630 1.0767 C 0 0 0 0 0 0 2.4464 -0.4068 1.1549 N 0 0 2 0 0 0 3.4079 -0.1715 2.5694 S 0 0 0 0 0 0 3.9759 -1.4814 2.9146 O 0 0 0 0 0 0 4.2812 0.9777 2.3006 O 0 0 0 0 0 0 2.2092 0.2912 3.8224 C 0 0 0 0 0 0 1.9214 1.6526 4.0461 C 0 0 0 0 0 0 0.9731 2.0136 5.0249 C 0 0 0 0 0 0 0.3228 1.0154 5.7785 C 0 0 0 0 0 0 0.6218 -0.3446 5.5591 C 0 0 0 0 0 0 1.5693 -0.7094 4.5807 C 0 0 0 0 0 0 -0.8386 1.4583 6.9724 Cl 0 0 0 0 0 0 10.0249 -0.1894 -0.5129 H 0 0 0 0 0 0 8.1777 -0.8125 1.0343 H 0 0 0 0 0 0 5.8823 -0.1094 0.5763 H 0 0 0 0 0 0 9.5432 1.1550 -2.5389 H 0 0 0 0 0 0 7.9703 2.3304 -3.9742 H 0 0 0 0 0 0 5.6583 3.0542 -4.4958 H 0 0 0 0 0 0 3.8023 2.4552 -3.0241 H 0 0 0 0 0 0 4.2053 0.3016 0.0048 H 0 0 0 0 0 0 0.6542 -0.0507 -1.1495 H 0 0 0 0 0 0 -0.2652 1.0018 -0.0821 H 0 0 0 0 0 0 -0.4678 -1.6835 0.2187 H 0 0 0 0 0 0 -0.3282 -0.6653 1.6531 H 0 0 0 0 0 0 1.5386 -2.1378 2.0035 H 0 0 0 0 0 0 1.8968 -2.2236 0.2816 H 0 0 0 0 0 0 2.4307 2.4112 3.4687 H 0 0 0 0 0 0 0.7457 3.0551 5.2017 H 0 0 0 0 0 0 0.1263 -1.1052 6.1452 H 0 0 0 0 0 0 1.8128 -1.7482 4.4114 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03175189 > 14_R_19_12_16_15 > -4.88813 > 0.000150751 > 1 > 14_R_19_12_16_15 > 19_S_20_14_18 > 14_R_19_12_16_15 > 19_S_20_14_18 > ZINC03175189-1664 $$$$ ZINC03181444 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.0175 8.5067 -0.9287 C 0 0 0 0 0 0 -3.7937 7.5984 -1.6730 C 0 0 0 0 0 0 -3.5950 6.2120 -1.5217 C 0 0 0 0 0 0 -2.6293 5.7205 -0.6116 C 0 0 0 0 0 0 -1.8384 6.6416 0.1104 C 0 0 0 0 0 0 -2.0363 8.0281 -0.0402 C 0 0 0 0 0 0 -2.3814 4.2420 -0.4391 C 0 0 0 0 0 0 -1.2220 3.8393 -0.5630 O 0 0 0 0 0 0 -3.4262 3.4287 -0.1041 N 0 0 0 0 0 0 -3.2822 2.0139 0.0815 C 0 0 0 0 0 0 -2.3200 1.5682 1.0231 C 0 0 0 0 0 0 -2.1384 0.2015 1.2941 C 0 0 0 0 0 0 -2.9268 -0.7501 0.6303 C 0 0 0 0 0 0 -3.8920 -0.3283 -0.2997 C 0 0 0 0 0 0 -4.0901 1.0411 -0.5874 C 0 0 0 0 0 0 -5.1662 1.3363 -1.6370 C 0 0 0 0 0 0 -5.5146 2.7963 -1.9510 C 0 0 0 0 0 0 -5.7942 3.6083 -0.7046 C 0 0 0 0 0 0 -4.7373 3.9052 0.1778 C 0 0 0 0 0 0 -4.9818 4.6655 1.3427 C 0 0 0 0 0 0 -6.2810 5.1523 1.6219 C 0 0 0 0 0 0 -7.3320 4.8434 0.7323 C 0 0 0 0 0 0 -7.0929 4.0766 -0.4240 C 0 0 0 0 0 0 -6.6100 5.9273 2.7679 N 0 0 0 0 0 0 -5.8123 6.5413 3.6604 C 0 0 0 0 0 0 -4.5848 6.5224 3.6339 O 0 0 0 0 0 0 -6.5023 7.3183 4.7830 C 0 0 0 0 0 0 -8.2859 7.3474 4.6166 Cl 0 0 0 0 0 0 -3.1691 9.5701 -1.0440 H 0 0 0 0 0 0 -4.5403 7.9652 -2.3623 H 0 0 0 0 0 0 -4.1917 5.5295 -2.1071 H 0 0 0 0 0 0 -1.0792 6.2804 0.7902 H 0 0 0 0 0 0 -1.4334 8.7230 0.5262 H 0 0 0 0 0 0 -1.7063 2.2831 1.5529 H 0 0 0 0 0 0 -1.3950 -0.1135 2.0119 H 0 0 0 0 0 0 -2.7918 -1.8025 0.8337 H 0 0 0 0 0 0 -4.4893 -1.0755 -0.8023 H 0 0 0 0 0 0 -6.0775 0.8452 -1.2929 H 0 0 0 0 0 0 -4.8860 0.8330 -2.5631 H 0 0 0 0 0 0 -6.3732 2.8332 -2.6223 H 0 0 0 0 0 0 -4.6920 3.2571 -2.4984 H 0 0 0 0 0 0 -4.1536 4.8614 2.0063 H 0 0 0 0 0 0 -8.3346 5.1959 0.9263 H 0 0 0 0 0 0 -7.9112 3.8536 -1.0930 H 0 0 0 0 0 0 -7.5945 6.0841 2.9280 H 0 0 0 0 0 0 -6.2561 6.8682 5.7446 H 0 0 0 0 0 0 -6.1439 8.3477 4.7887 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03181444 > 71.4046 > 5.42118e-05 > 1 > ZINC03181444-1665 $$$$ ZINC03181960 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.2445 -2.0631 0.1591 C 0 0 0 0 0 0 1.1962 -0.5424 0.0427 C 0 0 0 0 0 0 0.0338 0.0432 0.0293 N 0 0 0 0 0 0 0.1166 1.4107 -0.0695 C 0 0 0 0 0 0 1.2431 2.1868 -0.1713 C 0 0 0 0 0 0 0.9617 3.5959 -0.2469 C 0 0 0 0 0 0 -0.3884 3.8394 -0.2199 C 0 0 0 0 0 0 -1.3274 2.3813 -0.0809 S 0 0 0 0 0 0 1.9862 4.6348 -0.3474 C 0 0 0 0 0 0 2.8992 4.8515 0.7062 C 0 0 0 0 0 0 3.8673 5.8702 0.6093 C 0 0 0 0 0 0 3.9214 6.6834 -0.5393 C 0 0 0 0 0 0 3.0062 6.4775 -1.5898 C 0 0 0 0 0 0 2.0394 5.4574 -1.4917 C 0 0 0 0 0 0 2.5525 1.4603 -0.2036 C 0 0 0 0 0 0 3.6226 2.0524 -0.3686 O 0 0 0 0 0 0 2.4712 0.1004 -0.0251 N 0 0 0 0 0 0 3.5945 -0.7095 -0.0775 N 0 0 0 0 0 0 4.5616 -0.5514 0.7644 C 0 0 0 0 0 0 5.7708 -1.3865 0.7379 C 0 0 0 0 0 0 5.9642 -2.3877 -0.2419 C 0 0 0 0 0 0 7.1335 -3.1749 -0.2426 C 0 0 0 0 0 0 8.1310 -2.9727 0.7419 C 0 0 0 0 0 0 7.9304 -1.9744 1.7142 C 0 0 0 0 0 0 6.7660 -1.1854 1.7166 C 0 0 0 0 0 0 8.8913 -1.7856 2.6591 O 0 0 0 0 0 0 9.3064 -3.6898 0.8266 O 0 0 0 0 0 0 9.5461 -4.6919 -0.1509 C 0 0 0 0 0 0 0.2386 -2.4707 0.2628 H 0 0 0 0 0 0 1.6915 -2.5029 -0.7326 H 0 0 0 0 0 0 1.8167 -2.3681 1.0355 H 0 0 0 0 0 0 -0.8855 4.7970 -0.2630 H 0 0 0 0 0 0 2.8623 4.2282 1.5874 H 0 0 0 0 0 0 4.5698 6.0243 1.4151 H 0 0 0 0 0 0 4.6658 7.4627 -0.6151 H 0 0 0 0 0 0 3.0471 7.0994 -2.4720 H 0 0 0 0 0 0 1.3402 5.3001 -2.3000 H 0 0 0 0 0 0 4.4956 0.2237 1.5302 H 0 0 0 0 0 0 5.2172 -2.5571 -1.0045 H 0 0 0 0 0 0 7.2401 -3.9258 -1.0099 H 0 0 0 0 0 0 6.6458 -0.4257 2.4755 H 0 0 0 0 0 0 9.5992 -2.3945 2.4945 H 0 0 0 0 0 0 9.5822 -4.2684 -1.1557 H 0 0 0 0 0 0 10.5106 -5.1611 0.0430 H 0 0 0 0 0 0 8.7865 -5.4739 -0.1151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 17 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03181960 > 32.6445 > 4.61469e-05 > 1 > ZINC03181960-1666 $$$$ ZINC03183831 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.7086 7.1207 -2.5644 C 0 0 0 0 0 0 -5.0590 8.5379 -2.1418 C 0 0 0 0 0 0 -6.2388 9.1202 -2.6495 C 0 0 0 0 0 0 -6.5859 10.4403 -2.3114 C 0 0 0 0 0 0 -5.7522 11.1919 -1.4647 C 0 0 0 0 0 0 -4.5716 10.6249 -0.9429 C 0 0 0 0 0 0 -4.2304 9.2882 -1.2659 C 0 0 0 0 0 0 -3.0196 8.7645 -0.7526 N 0 0 0 0 0 0 -2.9028 7.7738 0.1459 C 0 0 0 0 0 0 -3.8469 7.0768 0.5215 O 0 0 0 0 0 0 -1.4908 7.5266 0.7088 C 0 0 1 0 0 0 -0.8260 7.3038 -0.1284 H 0 0 0 0 0 0 -1.0874 8.7913 1.4074 C 0 0 0 0 0 0 -1.6614 9.1924 2.6410 C 0 0 0 0 0 0 -1.2820 10.3922 3.2736 C 0 0 0 0 0 0 -0.3093 11.2186 2.6871 C 0 0 0 0 0 0 0.2827 10.8384 1.4711 C 0 0 0 0 0 0 -0.1025 9.6375 0.8434 C 0 0 0 0 0 0 0.0549 12.3745 3.2885 F 0 0 0 0 0 0 -1.5020 6.4307 1.6622 N 0 0 0 0 0 0 -0.7002 5.3676 1.6528 C 0 0 0 0 0 0 0.2533 5.2427 0.8827 O 0 0 0 0 0 0 -1.0689 4.3106 2.6622 C 0 0 0 0 0 0 -0.3313 3.1116 2.7341 C 0 0 0 0 0 0 -0.6962 2.1406 3.6795 C 0 0 0 0 0 0 -1.7882 2.4015 4.5225 C 0 0 0 0 0 0 -2.4678 3.6223 4.3838 C 0 0 0 0 0 0 -2.1217 4.5590 3.4811 N 0 0 0 0 0 0 -3.6945 11.4565 -0.0207 C 0 0 0 0 0 0 -4.9936 6.4144 -1.7844 H 0 0 0 0 0 0 -5.2325 6.8413 -3.4784 H 0 0 0 0 0 0 -3.6404 7.0175 -2.7530 H 0 0 0 0 0 0 -6.8840 8.5560 -3.3071 H 0 0 0 0 0 0 -7.4918 10.8779 -2.7055 H 0 0 0 0 0 0 -6.0288 12.2061 -1.2155 H 0 0 0 0 0 0 -2.2022 9.3408 -0.8692 H 0 0 0 0 0 0 -2.4153 8.5749 3.1096 H 0 0 0 0 0 0 -1.7356 10.6810 4.2104 H 0 0 0 0 0 0 1.0374 11.4700 1.0257 H 0 0 0 0 0 0 0.3773 9.3619 -0.0851 H 0 0 0 0 0 0 -2.3034 6.3308 2.2735 H 0 0 0 0 0 0 0.5032 2.9462 2.0666 H 0 0 0 0 0 0 -0.1488 1.2125 3.7560 H 0 0 0 0 0 0 -2.1023 1.6806 5.2624 H 0 0 0 0 0 0 -3.3118 3.8543 5.0166 H 0 0 0 0 0 0 -2.7029 11.5934 -0.4518 H 0 0 0 0 0 0 -4.1229 12.4435 0.1546 H 0 0 0 0 0 0 -3.5877 10.9644 0.9466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03183831 > 11_R_20_9_13_12 > -51.4427 > 5.59311e-05 > 1 > 11_R_20_9_13_12 > 11_R_20_9_13_12 > ZINC03183831-1667 $$$$ ZINC03187627 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.1829 5.3952 0.8510 C 0 0 0 0 0 0 -1.4213 5.9722 1.1744 C 0 0 0 0 0 0 -2.6020 5.2363 0.9722 C 0 0 0 0 0 0 -2.5734 3.9295 0.4485 C 0 0 0 0 0 0 -1.3211 3.3449 0.1177 C 0 0 0 0 0 0 -0.1314 4.0903 0.3276 C 0 0 0 0 0 0 -1.3264 2.0207 -0.4013 C 0 0 0 0 0 0 -2.5678 1.3669 -0.5574 C 0 0 0 0 0 0 -3.7538 2.0310 -0.2063 C 0 0 0 0 0 0 -3.7420 3.2808 0.2885 N 0 0 0 0 0 0 -5.0860 1.4032 -0.3558 C 0 0 0 0 0 0 -5.2565 0.0076 -0.1955 C 0 0 0 0 0 0 -6.5228 -0.5928 -0.3474 C 0 0 0 0 0 0 -7.6428 0.1960 -0.6642 C 0 0 0 0 0 0 -7.4944 1.5842 -0.8271 C 0 0 0 0 0 0 -6.2262 2.1794 -0.6735 C 0 0 0 0 0 0 -8.8584 -0.3799 -0.8107 F 0 0 0 0 0 0 -0.0784 1.2919 -0.8114 C 0 0 0 0 0 0 0.7958 1.8070 -1.5083 O 0 0 0 0 0 0 0.0143 0.0395 -0.3518 N 0 0 0 0 0 0 1.1105 -0.7584 -0.6602 N 0 0 0 0 0 0 1.2349 -2.0576 -0.2075 C 0 0 0 0 0 0 0.3996 -2.7546 0.5635 C 0 0 0 0 0 0 0.8984 -4.1472 0.8345 C 0 0 0 0 0 0 2.2384 -4.2225 0.0681 C 0 0 0 0 0 0 2.4529 -2.8466 -0.6017 C 0 0 0 0 0 0 0.7311 5.9545 1.0016 H 0 0 0 0 0 0 -1.4668 6.9746 1.5758 H 0 0 0 0 0 0 -3.5573 5.6719 1.2202 H 0 0 0 0 0 0 0.8405 3.6846 0.0895 H 0 0 0 0 0 0 -2.6145 0.3789 -0.9922 H 0 0 0 0 0 0 -4.4119 -0.6136 0.0599 H 0 0 0 0 0 0 -6.6409 -1.6586 -0.2189 H 0 0 0 0 0 0 -8.3544 2.1909 -1.0689 H 0 0 0 0 0 0 -6.1235 3.2476 -0.8011 H 0 0 0 0 0 0 -0.6897 -0.3651 0.2448 H 0 0 0 0 0 0 1.8167 -0.3238 -1.2470 H 0 0 0 0 0 0 -0.5356 -2.4009 0.9706 H 0 0 0 0 0 0 0.1820 -4.8842 0.4700 H 0 0 0 0 0 0 1.0368 -4.2963 1.9060 H 0 0 0 0 0 0 2.2085 -5.0141 -0.6817 H 0 0 0 0 0 0 3.0601 -4.4540 0.7472 H 0 0 0 0 0 0 2.5194 -2.9357 -1.6869 H 0 0 0 0 0 0 3.3584 -2.3611 -0.2350 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03187627 > -13.4512 > 0.00010988 > 1 > ZINC03187627-1668 $$$$ ZINC03189508 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.6292 -10.6106 -0.0713 C 0 0 0 0 0 0 0.2102 -9.1578 0.0260 C 0 0 0 0 0 0 -1.1514 -8.8227 0.1688 C 0 0 0 0 0 0 -1.5412 -7.4723 0.2567 C 0 0 0 0 0 0 -0.5924 -6.4301 0.2035 C 0 0 0 0 0 0 0.7771 -6.7911 0.0565 C 0 0 0 0 0 0 1.1791 -8.1364 -0.0322 C 0 0 0 0 0 0 1.7649 -5.3364 0.0137 S 0 0 0 0 0 0 0.2864 -4.3681 0.1924 C 0 0 0 0 0 0 -0.8553 -5.0674 0.2795 N 0 0 0 0 0 0 0.3477 -2.9023 0.2431 C 0 0 0 0 0 0 -0.8205 -2.1606 0.5275 C 0 0 0 0 0 0 -0.7869 -0.7540 0.5822 C 0 0 0 0 0 0 0.4182 -0.0569 0.3585 C 0 0 0 0 0 0 1.5895 -0.7937 0.0625 C 0 0 0 0 0 0 1.5526 -2.2009 0.0088 C 0 0 0 0 0 0 0.3700 1.3620 0.4154 N 0 0 0 0 0 0 1.3701 2.2553 0.4845 C 0 0 0 0 0 0 2.5620 1.9811 0.6133 O 0 0 0 0 0 0 0.9074 3.6828 0.5061 C 0 0 0 0 0 0 -0.2378 4.0985 -0.2088 C 0 0 0 0 0 0 -0.6048 5.4535 -0.1558 C 0 0 0 0 0 0 0.0779 6.3755 0.5465 N 0 0 0 0 0 0 1.1771 5.9811 1.2161 C 0 0 0 0 0 0 1.6299 4.6536 1.2250 C 0 0 0 0 0 0 0.6602 -10.9251 -1.1149 H 0 0 0 0 0 0 1.6178 -10.7626 0.3630 H 0 0 0 0 0 0 -0.0712 -11.2561 0.4599 H 0 0 0 0 0 0 -1.9024 -9.5992 0.2112 H 0 0 0 0 0 0 -2.5830 -7.2157 0.3667 H 0 0 0 0 0 0 2.2271 -8.3719 -0.1445 H 0 0 0 0 0 0 -1.7543 -2.6740 0.7075 H 0 0 0 0 0 0 -1.6998 -0.2209 0.8042 H 0 0 0 0 0 0 2.5317 -0.3046 -0.1347 H 0 0 0 0 0 0 2.4670 -2.7265 -0.2204 H 0 0 0 0 0 0 -0.5447 1.7824 0.4349 H 0 0 0 0 0 0 -0.8166 3.4162 -0.8132 H 0 0 0 0 0 0 -1.4710 5.8071 -0.6954 H 0 0 0 0 0 0 1.7100 6.7466 1.7607 H 0 0 0 0 0 0 2.5227 4.3817 1.7712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03189508 > -38.7491 > 0.00011022 > 1 > ZINC03189508-1669 $$$$ ZINC03194344 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.4818 -3.1618 0.1642 C 0 0 0 0 0 0 -0.5876 -1.9651 0.1008 C 0 0 0 0 0 0 -0.8950 -0.6339 0.1220 C 0 0 0 0 0 0 0.3286 0.0817 0.0426 C 0 0 0 0 0 0 1.3685 -0.8099 -0.0312 C 0 0 0 0 0 0 0.7962 -2.0794 0.0085 N 0 0 0 0 0 0 1.4994 -3.3003 -0.0349 C 0 0 0 0 0 0 2.0501 -3.8352 1.1470 C 0 0 0 0 0 0 2.7525 -5.0559 1.1029 C 0 0 0 0 0 0 2.9030 -5.7382 -0.1203 C 0 0 0 0 0 0 2.3531 -5.2017 -1.3010 C 0 0 0 0 0 0 1.6503 -3.9811 -1.2596 C 0 0 0 0 0 0 3.8496 -7.3865 -0.1777 Br 0 0 0 0 0 0 2.8521 -0.5951 -0.1351 C 0 0 0 0 0 0 0.4005 1.5504 0.0450 C 0 0 0 0 0 0 1.5160 2.1852 -0.0099 N 0 0 0 0 0 0 1.4609 3.5388 -0.0011 N 0 0 0 0 0 0 2.5267 4.3511 -0.0542 C 0 0 0 0 0 0 3.6904 3.9521 -0.1180 O 0 0 0 0 0 0 2.1926 5.8204 -0.0300 C 0 0 0 0 0 0 3.2261 6.7901 -0.0805 C 0 0 0 0 0 0 2.9705 8.1211 -0.0611 N 0 0 0 0 0 0 1.6697 8.4823 0.0095 C 0 0 0 0 0 0 0.6324 7.5249 0.0602 C 0 0 0 0 0 0 0.8833 6.1947 0.0410 N 0 0 0 0 0 0 -1.4031 -3.7558 -0.7466 H 0 0 0 0 0 0 -1.2214 -3.7992 1.0095 H 0 0 0 0 0 0 -2.5241 -2.8644 0.2796 H 0 0 0 0 0 0 -1.8913 -0.2217 0.1905 H 0 0 0 0 0 0 1.9325 -3.3068 2.0819 H 0 0 0 0 0 0 3.1771 -5.4705 2.0053 H 0 0 0 0 0 0 2.4726 -5.7276 -2.2367 H 0 0 0 0 0 0 1.2283 -3.5637 -2.1623 H 0 0 0 0 0 0 3.2317 -0.1105 0.7646 H 0 0 0 0 0 0 3.4083 -1.5212 -0.2729 H 0 0 0 0 0 0 3.0870 0.0517 -0.9806 H 0 0 0 0 0 0 -0.5421 2.0976 0.0970 H 0 0 0 0 0 0 0.5509 3.9753 0.0489 H 0 0 0 0 0 0 4.2662 6.5016 -0.1369 H 0 0 0 0 0 0 1.4530 9.5404 0.0256 H 0 0 0 0 0 0 -0.4022 7.8300 0.1164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC03194344 > 49.2845 > 6.36499e-05 > 1 > ZINC03194344-1670 $$$$ ZINC03200462 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -9.1342 -1.9244 1.8959 C 0 0 0 0 0 0 -9.3062 -1.6107 0.4023 C 0 0 0 0 0 0 -8.6760 -0.3435 0.0426 N 0 0 0 0 0 0 -7.2790 -0.1793 -0.1729 C 0 0 0 0 0 0 -6.1919 -1.0733 -0.1126 C 0 0 0 0 0 0 -4.8888 -0.5842 -0.3826 C 0 0 0 0 0 0 -4.6612 0.7798 -0.7324 C 0 0 0 0 0 0 -5.7475 1.6895 -0.7787 C 0 0 0 0 0 0 -6.9981 1.1378 -0.4950 C 0 0 0 0 0 0 -8.2056 1.8004 -0.4786 C 0 0 0 0 0 0 -8.2131 3.1764 -0.7738 C 0 0 0 0 0 0 -6.9791 3.8075 -1.0758 C 0 0 0 0 0 0 -5.7607 3.0744 -1.0796 C 0 0 0 0 0 0 -9.2984 0.8492 -0.1310 C 0 0 0 0 0 0 -10.4931 1.1246 -0.0256 O 0 0 0 0 0 0 -3.3467 1.2801 -0.9412 N 0 0 0 0 0 0 -2.3958 0.8386 -1.8116 C 0 0 0 0 0 0 -2.6380 -0.3728 -2.9463 S 0 0 0 0 0 0 -1.2635 1.5602 -1.5777 N 0 0 0 0 0 0 -0.0648 1.5894 -2.1993 C 0 0 0 0 0 0 0.2456 1.0231 -3.2451 O 0 0 0 0 0 0 0.9172 2.5142 -1.5368 C 0 0 0 0 0 0 1.0116 2.5931 -0.1259 C 0 0 0 0 0 0 1.9434 3.4611 0.4774 C 0 0 0 0 0 0 2.7935 4.2488 -0.3217 C 0 0 0 0 0 0 2.7198 4.1619 -1.7247 C 0 0 0 0 0 0 1.7894 3.2937 -2.3288 C 0 0 0 0 0 0 -8.0814 -1.9945 2.1710 H 0 0 0 0 0 0 -9.5920 -1.1521 2.5153 H 0 0 0 0 0 0 -9.6067 -2.8737 2.1494 H 0 0 0 0 0 0 -10.3680 -1.5784 0.1507 H 0 0 0 0 0 0 -8.8731 -2.4075 -0.2032 H 0 0 0 0 0 0 -6.3431 -2.1133 0.1372 H 0 0 0 0 0 0 -4.0561 -1.2709 -0.3275 H 0 0 0 0 0 0 -9.1421 3.7292 -0.7731 H 0 0 0 0 0 0 -6.9678 4.8617 -1.3133 H 0 0 0 0 0 0 -4.8421 3.5832 -1.3292 H 0 0 0 0 0 0 -3.1665 2.1438 -0.4578 H 0 0 0 0 0 0 -1.2847 2.1915 -0.7985 H 0 0 0 0 0 0 0.3888 1.9770 0.5068 H 0 0 0 0 0 0 2.0157 3.5164 1.5544 H 0 0 0 0 0 0 3.5117 4.9110 0.1408 H 0 0 0 0 0 0 3.3811 4.7564 -2.3392 H 0 0 0 0 0 0 1.7440 3.2243 -3.4076 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03200462 > 76.1114 > 0.000101827 > 1 > ZINC03200462-1671 $$$$ ZINC03211069 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 -6.7622 -1.4736 -10.7283 C 0 0 0 0 0 0 -7.8533 -2.2700 -10.3361 C 0 0 0 0 0 0 -7.9606 -2.7086 -9.0016 C 0 0 0 0 0 0 -6.9860 -2.3629 -8.0360 C 0 0 0 0 0 0 -5.8954 -1.5625 -8.4505 C 0 0 0 0 0 0 -5.7813 -1.1206 -9.7838 C 0 0 0 0 0 0 -7.1104 -2.8144 -6.6322 C 0 0 0 0 0 0 -6.6617 -2.0362 -5.5527 C 0 0 0 0 0 0 -6.8202 -2.5127 -4.2333 C 0 0 0 0 0 0 -7.4287 -3.7836 -4.0417 C 0 0 0 0 0 0 -7.6251 -4.3634 -2.7608 C 0 0 0 0 0 0 -8.2251 -5.6289 -2.6286 C 0 0 0 0 0 0 -8.6345 -6.3335 -3.7721 C 0 0 0 0 0 0 -8.4388 -5.7648 -5.0429 C 0 0 0 0 0 0 -7.8422 -4.4987 -5.1978 C 0 0 0 0 0 0 -7.6774 -4.0191 -6.4445 N 0 0 0 0 0 0 -6.3438 -1.6498 -3.1014 C 0 0 0 0 0 0 -7.0569 -1.4169 -2.1292 O 0 0 0 0 0 0 -5.0911 -1.2091 -3.2828 N 0 0 0 0 0 0 -4.3016 -0.3786 -2.4558 C 0 0 0 0 0 0 -4.7321 0.1723 -1.3152 N 0 0 0 0 0 0 -3.7508 0.9438 -0.7089 N 0 0 0 0 0 0 -2.6104 0.9572 -1.4065 C 0 0 0 0 0 0 -2.6459 0.0116 -2.8913 S 0 0 0 0 0 0 -1.4097 1.7159 -0.9494 C 0 0 0 0 0 0 -0.0064 1.1961 -1.1780 C 0 0 0 0 0 0 -0.5834 1.2200 0.2151 C 0 0 0 0 0 0 -6.6774 -1.1372 -11.7518 H 0 0 0 0 0 0 -8.6095 -2.5467 -11.0566 H 0 0 0 0 0 0 -8.8031 -3.3195 -8.7097 H 0 0 0 0 0 0 -5.1269 -1.2915 -7.7432 H 0 0 0 0 0 0 -4.9394 -0.5131 -10.0831 H 0 0 0 0 0 0 -6.2546 -1.0530 -5.7391 H 0 0 0 0 0 0 -7.3308 -3.8517 -1.8562 H 0 0 0 0 0 0 -8.3752 -6.0561 -1.6458 H 0 0 0 0 0 0 -9.0979 -7.3051 -3.6759 H 0 0 0 0 0 0 -8.7495 -6.2999 -5.9265 H 0 0 0 0 0 0 -4.6572 -1.5371 -4.1283 H 0 0 0 0 0 0 -1.5808 2.7875 -1.0318 H 0 0 0 0 0 0 0.1127 0.2224 -1.6491 H 0 0 0 0 0 0 0.7658 1.9252 -1.4148 H 0 0 0 0 0 0 -0.8695 0.2695 0.6622 H 0 0 0 0 0 0 -0.2026 1.9656 0.9101 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03211069 > -39.6187 > 9.25649e-05 > 1 > ZINC03211069-1672 $$$$ ZINC03213326 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.0360 3.7256 -0.4426 C 0 0 0 0 0 0 0.8883 2.7593 -0.2344 C 0 0 0 0 0 0 1.0576 1.6234 0.5791 C 0 0 0 0 0 0 -0.0086 0.7263 0.7720 C 0 0 0 0 0 0 -1.2592 0.9497 0.1465 C 0 0 0 0 0 0 -1.4323 2.1046 -0.6567 C 0 0 0 0 0 0 -0.3576 2.9987 -0.8449 C 0 0 0 0 0 0 -2.7615 2.4042 -1.3307 C 0 0 0 0 0 0 -2.3687 0.0740 0.3003 N 0 0 0 0 0 0 -2.3967 -1.2179 0.6697 C 0 0 0 0 0 0 -1.4084 -1.8895 0.9670 O 0 0 0 0 0 0 -3.7542 -1.8655 0.5559 C 0 0 0 0 0 0 -4.9039 -1.1378 0.9494 C 0 0 0 0 0 0 -6.1908 -1.6927 0.8182 C 0 0 0 0 0 0 -6.3452 -2.9878 0.2948 C 0 0 0 0 0 0 -5.2130 -3.7320 -0.0810 C 0 0 0 0 0 0 -3.9172 -3.1910 0.0543 C 0 0 0 0 0 0 -2.8703 -3.9592 -0.3006 N 0 0 0 0 0 0 -2.4250 -4.3964 -1.9021 S 0 0 0 0 0 0 -1.1126 -5.0447 -1.7774 O 0 0 0 0 0 0 -3.5851 -5.0945 -2.4756 O 0 0 0 0 0 0 -2.2277 -2.7998 -2.6895 C 0 0 0 0 0 0 -3.2868 -2.2538 -3.4409 C 0 0 0 0 0 0 -3.1438 -0.9750 -4.0173 C 0 0 0 0 0 0 -1.9505 -0.2478 -3.8337 C 0 0 0 0 0 0 -0.8959 -0.7960 -3.0768 C 0 0 0 0 0 0 -1.0319 -2.0776 -2.5048 C 0 0 0 0 0 0 -1.8263 0.9869 -4.3718 F 0 0 0 0 0 0 1.9949 4.1691 -1.4379 H 0 0 0 0 0 0 1.9906 4.5280 0.2940 H 0 0 0 0 0 0 2.9965 3.2195 -0.3406 H 0 0 0 0 0 0 2.0051 1.4337 1.0626 H 0 0 0 0 0 0 0.1602 -0.1261 1.4126 H 0 0 0 0 0 0 -0.4871 3.8763 -1.4620 H 0 0 0 0 0 0 -3.1170 1.5431 -1.8959 H 0 0 0 0 0 0 -3.5125 2.6701 -0.5867 H 0 0 0 0 0 0 -2.6717 3.2368 -2.0291 H 0 0 0 0 0 0 -3.2534 0.4412 -0.0073 H 0 0 0 0 0 0 -4.8094 -0.1452 1.3661 H 0 0 0 0 0 0 -7.0606 -1.1275 1.1226 H 0 0 0 0 0 0 -7.3304 -3.4196 0.1920 H 0 0 0 0 0 0 -5.3413 -4.7338 -0.4688 H 0 0 0 0 0 0 -2.0315 -3.7179 0.2163 H 0 0 0 0 0 0 -4.2006 -2.8175 -3.5644 H 0 0 0 0 0 0 -3.9484 -0.5469 -4.5970 H 0 0 0 0 0 0 0.0106 -0.2271 -2.9271 H 0 0 0 0 0 0 -0.2353 -2.5032 -1.9107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03213326 > 2.18705 > 9.95528e-05 > 1 > ZINC03213326-1673 $$$$ ZINC03213811 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.3492 4.9052 0.5140 C 0 0 0 0 0 0 2.9328 3.5225 0.0558 C 0 0 0 0 0 0 3.8269 2.7187 -0.6764 C 0 0 0 0 0 0 3.4351 1.4352 -1.0973 C 0 0 0 0 0 0 2.1468 0.9453 -0.7972 C 0 0 0 0 0 0 1.2358 1.7533 -0.0721 C 0 0 0 0 0 0 1.6443 3.0394 0.3583 C 0 0 0 0 0 0 -0.0442 1.2124 0.2299 N 0 0 0 0 0 0 -1.1826 1.8426 0.5658 C 0 0 0 0 0 0 -1.3343 3.0647 0.5745 O 0 0 0 0 0 0 -2.3499 0.9251 0.8380 C 0 0 0 0 0 0 -2.1227 -0.2731 1.5593 C 0 0 0 0 0 0 -3.1776 -1.1578 1.8485 C 0 0 0 0 0 0 -4.4805 -0.8537 1.4217 C 0 0 0 0 0 0 -4.7282 0.3397 0.7215 C 0 0 0 0 0 0 -3.6818 1.2454 0.4359 C 0 0 0 0 0 0 -3.9738 2.3856 -0.2228 N 0 0 0 0 0 0 -5.1835 3.5387 0.1874 S 0 0 0 0 0 0 -4.8091 4.7587 -0.5406 O 0 0 0 0 0 0 -6.4801 2.8795 -0.0288 O 0 0 0 0 0 0 -4.9055 3.7853 1.9394 C 0 0 0 0 0 0 -5.7545 3.1700 2.8805 C 0 0 0 0 0 0 -5.5084 3.3448 4.2580 C 0 0 0 0 0 0 -4.4167 4.1271 4.6855 C 0 0 0 0 0 0 -3.5686 4.7372 3.7396 C 0 0 0 0 0 0 -3.8120 4.5664 2.3614 C 0 0 0 0 0 0 -4.1802 4.2892 6.0074 F 0 0 0 0 0 0 1.7581 -0.4452 -1.2716 C 0 0 0 0 0 0 2.9724 5.6588 -0.1778 H 0 0 0 0 0 0 2.9501 5.1198 1.5058 H 0 0 0 0 0 0 4.4348 4.9949 0.5619 H 0 0 0 0 0 0 4.8161 3.0812 -0.9173 H 0 0 0 0 0 0 4.1340 0.8297 -1.6560 H 0 0 0 0 0 0 0.9826 3.6723 0.9306 H 0 0 0 0 0 0 -0.1288 0.2150 0.1285 H 0 0 0 0 0 0 -1.1326 -0.5207 1.9148 H 0 0 0 0 0 0 -2.9889 -2.0688 2.3991 H 0 0 0 0 0 0 -5.2944 -1.5320 1.6336 H 0 0 0 0 0 0 -5.7379 0.5501 0.3985 H 0 0 0 0 0 0 -3.1449 2.9029 -0.4883 H 0 0 0 0 0 0 -6.5838 2.5670 2.5401 H 0 0 0 0 0 0 -6.1522 2.8788 4.9893 H 0 0 0 0 0 0 -2.7310 5.3316 4.0736 H 0 0 0 0 0 0 -3.1630 5.0191 1.6249 H 0 0 0 0 0 0 0.8655 -0.4006 -1.8965 H 0 0 0 0 0 0 2.5532 -0.8991 -1.8638 H 0 0 0 0 0 0 1.5614 -1.0987 -0.4215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03213811 > 5.23372 > 0.000194852 > 1 > ZINC03213811-1674 $$$$ ZINC03213853 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.0477 2.0911 0.7482 C 0 0 0 0 0 0 4.8226 1.2141 0.5502 C 0 0 0 0 0 0 5.0027 -0.1833 0.5072 C 0 0 0 0 0 0 3.9012 -1.0378 0.3410 C 0 0 0 0 0 0 2.6088 -0.5025 0.2149 C 0 0 0 0 0 0 2.4061 0.8981 0.2414 C 0 0 0 0 0 0 3.5198 1.7634 0.4139 C 0 0 0 0 0 0 3.2995 3.2737 0.4512 C 0 0 0 0 0 0 1.1120 1.4838 0.1476 N 0 0 0 0 0 0 -0.0251 0.9894 -0.3721 C 0 0 0 0 0 0 -0.1710 -0.1586 -0.7924 O 0 0 0 0 0 0 -1.1950 1.9427 -0.3392 C 0 0 0 0 0 0 -0.9724 3.3095 -0.6401 C 0 0 0 0 0 0 -2.0308 4.2363 -0.6330 C 0 0 0 0 0 0 -3.3326 3.8070 -0.3279 C 0 0 0 0 0 0 -3.5760 2.4515 -0.0469 C 0 0 0 0 0 0 -2.5261 1.5059 -0.0642 C 0 0 0 0 0 0 -2.8141 0.2134 0.1918 N 0 0 0 0 0 0 -4.0231 -0.7491 -0.5651 S 0 0 0 0 0 0 -3.6357 -2.1377 -0.2818 O 0 0 0 0 0 0 -5.3199 -0.2070 -0.1326 O 0 0 0 0 0 0 -3.7626 -0.4039 -2.3032 C 0 0 0 0 0 0 -4.6323 0.4698 -2.9856 C 0 0 0 0 0 0 -4.4002 0.7598 -4.3459 C 0 0 0 0 0 0 -3.3019 0.1807 -5.0130 C 0 0 0 0 0 0 -2.4334 -0.6898 -4.3245 C 0 0 0 0 0 0 -2.6627 -0.9840 -2.9649 C 0 0 0 0 0 0 -3.0791 0.4647 -6.3166 F 0 0 0 0 0 0 6.2211 2.7101 -0.1323 H 0 0 0 0 0 0 5.9214 2.7385 1.6163 H 0 0 0 0 0 0 6.9443 1.4930 0.9133 H 0 0 0 0 0 0 5.9896 -0.6122 0.6076 H 0 0 0 0 0 0 4.0450 -2.1082 0.3174 H 0 0 0 0 0 0 1.7871 -1.1944 0.1108 H 0 0 0 0 0 0 2.7993 3.5557 1.3779 H 0 0 0 0 0 0 4.2210 3.8486 0.3863 H 0 0 0 0 0 0 2.6813 3.5910 -0.3888 H 0 0 0 0 0 0 1.0486 2.4377 0.4602 H 0 0 0 0 0 0 0.0158 3.6619 -0.8976 H 0 0 0 0 0 0 -1.8459 5.2762 -0.8635 H 0 0 0 0 0 0 -4.1492 4.5145 -0.3130 H 0 0 0 0 0 0 -4.5851 2.1449 0.1894 H 0 0 0 0 0 0 -1.9842 -0.3598 0.2761 H 0 0 0 0 0 0 -5.4665 0.9130 -2.4612 H 0 0 0 0 0 0 -5.0598 1.4275 -4.8803 H 0 0 0 0 0 0 -1.5907 -1.1267 -4.8399 H 0 0 0 0 0 0 -1.9979 -1.6408 -2.4216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03213853 > 5.56213 > 8.47162e-05 > 1 > ZINC03213853-1675 $$$$ ZINC03215474 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.8485 4.6194 0.2598 C 0 0 0 0 0 0 2.9257 3.4394 0.2337 C 0 0 0 0 0 0 1.5214 3.4104 0.4536 C 0 0 0 0 0 0 1.2135 2.0848 0.3103 C 0 0 0 0 0 0 2.3736 1.3813 0.0216 N 0 0 0 0 0 0 3.4218 2.2385 -0.0197 N 0 0 0 0 0 0 2.5789 -0.0037 -0.2186 C 0 0 0 0 0 0 3.7273 -0.6172 0.1086 N 0 0 0 0 0 0 3.6787 -1.9568 -0.2465 C 0 0 0 0 0 0 4.6995 -2.9135 -0.0645 C 0 0 0 0 0 0 4.5279 -4.2541 -0.4623 C 0 0 0 0 0 0 3.3174 -4.6635 -1.0533 C 0 0 0 0 0 0 2.2792 -3.7328 -1.2475 C 0 0 0 0 0 0 2.4628 -2.3963 -0.8460 C 0 0 0 0 0 0 1.3481 -1.0416 -0.9678 S 0 0 0 0 0 0 -0.0038 1.4949 0.4440 N 0 0 0 0 0 0 -1.2073 2.0488 0.6588 C 0 0 0 0 0 0 -1.4241 3.2536 0.7788 O 0 0 0 0 0 0 -2.3172 1.0392 0.7471 C 0 0 0 0 0 0 -2.1913 -0.0382 1.6554 C 0 0 0 0 0 0 -3.2127 -0.9967 1.7789 C 0 0 0 0 0 0 -4.3724 -0.8834 0.9941 C 0 0 0 0 0 0 -4.5103 0.1853 0.0891 C 0 0 0 0 0 0 -3.4886 1.1606 -0.0465 C 0 0 0 0 0 0 -3.5693 2.2047 -0.9456 O 0 0 0 0 0 0 -4.8121 2.4609 -1.5825 C 0 0 0 0 0 0 4.3413 4.7503 -0.7036 H 0 0 0 0 0 0 3.3089 5.5386 0.4865 H 0 0 0 0 0 0 4.6232 4.4916 1.0159 H 0 0 0 0 0 0 0.8605 4.2341 0.6824 H 0 0 0 0 0 0 5.6264 -2.5954 0.3879 H 0 0 0 0 0 0 5.3268 -4.9675 -0.3139 H 0 0 0 0 0 0 3.1888 -5.6936 -1.3596 H 0 0 0 0 0 0 1.3483 -4.0374 -1.7032 H 0 0 0 0 0 0 -0.0280 0.4951 0.3334 H 0 0 0 0 0 0 -1.3137 -0.1235 2.2806 H 0 0 0 0 0 0 -3.1111 -1.8126 2.4806 H 0 0 0 0 0 0 -5.1609 -1.6163 1.0867 H 0 0 0 0 0 0 -5.4140 0.2299 -0.4988 H 0 0 0 0 0 0 -4.7336 3.3803 -2.1626 H 0 0 0 0 0 0 -5.0787 1.6591 -2.2719 H 0 0 0 0 0 0 -5.6140 2.5979 -0.8557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03215474 > 20.447 > 9.65799e-05 > 1 > ZINC03215474-1676 $$$$ ZINC03215593 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.2103 -1.0216 -7.7110 C 0 0 0 0 0 0 -3.8480 -1.0957 -7.0450 C 0 0 0 0 0 0 -3.7359 -0.8184 -5.6675 C 0 0 0 0 0 0 -2.4865 -0.8819 -5.0237 C 0 0 0 0 0 0 -1.3266 -1.2330 -5.7530 C 0 0 0 0 0 0 -1.4405 -1.4989 -7.1339 C 0 0 0 0 0 0 -2.6912 -1.4368 -7.7839 C 0 0 0 0 0 0 -2.7759 -1.7397 -9.2695 C 0 0 0 0 0 0 -0.0271 -1.2994 -5.1816 N 0 0 0 0 0 0 0.3341 -1.3976 -3.8905 C 0 0 0 0 0 0 -0.4471 -1.5573 -2.9521 O 0 0 0 0 0 0 1.8250 -1.4108 -3.6542 C 0 0 0 0 0 0 2.6443 -0.5384 -4.4126 C 0 0 0 0 0 0 4.0379 -0.5034 -4.2238 C 0 0 0 0 0 0 4.6340 -1.3413 -3.2674 C 0 0 0 0 0 0 3.8352 -2.1996 -2.4921 C 0 0 0 0 0 0 2.4325 -2.2359 -2.6598 C 0 0 0 0 0 0 1.7081 -3.0630 -1.8785 N 0 0 0 0 0 0 1.7494 -3.1680 -0.1614 S 0 0 0 0 0 0 3.0684 -3.7135 0.1927 O 0 0 0 0 0 0 0.5063 -3.8585 0.2078 O 0 0 0 0 0 0 1.6430 -1.4504 0.3347 C 0 0 0 0 0 0 0.4034 -0.7857 0.2586 C 0 0 0 0 0 0 0.3198 0.5754 0.6166 C 0 0 0 0 0 0 1.4726 1.2628 1.0464 C 0 0 0 0 0 0 2.7110 0.5936 1.1188 C 0 0 0 0 0 0 2.7995 -0.7673 0.7602 C 0 0 0 0 0 0 1.3916 2.5694 1.3867 F 0 0 0 0 0 0 -5.4779 -1.9868 -8.1414 H 0 0 0 0 0 0 -5.9882 -0.7478 -6.9977 H 0 0 0 0 0 0 -5.2078 -0.2748 -8.5050 H 0 0 0 0 0 0 -4.6101 -0.5525 -5.0911 H 0 0 0 0 0 0 -2.4452 -0.6503 -3.9700 H 0 0 0 0 0 0 -0.5623 -1.7618 -7.7052 H 0 0 0 0 0 0 -3.4349 -2.5896 -9.4482 H 0 0 0 0 0 0 -3.1652 -0.8786 -9.8132 H 0 0 0 0 0 0 -1.7981 -1.9830 -9.6857 H 0 0 0 0 0 0 0.7394 -1.3160 -5.8340 H 0 0 0 0 0 0 2.2081 0.1295 -5.1417 H 0 0 0 0 0 0 4.6503 0.1668 -4.8108 H 0 0 0 0 0 0 5.7046 -1.3255 -3.1222 H 0 0 0 0 0 0 4.3166 -2.8391 -1.7660 H 0 0 0 0 0 0 0.7362 -3.1087 -2.1585 H 0 0 0 0 0 0 -0.4703 -1.3223 -0.0836 H 0 0 0 0 0 0 -0.6253 1.0951 0.5589 H 0 0 0 0 0 0 3.5901 1.1282 1.4470 H 0 0 0 0 0 0 3.7442 -1.2896 0.8046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03215593 > 6.16509 > 9.21495e-05 > 1 > ZINC03215593-1677 $$$$ ZINC03216069 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -4.5399 2.8910 1.1868 C 0 0 0 0 0 0 -3.8968 4.2098 1.2566 N 0 0 0 0 0 0 -2.6703 4.4217 0.6712 C 0 0 0 0 0 0 -1.7616 3.4540 0.0987 C 0 0 0 0 0 0 -1.8217 2.0495 -0.0776 C 0 0 0 0 0 0 -0.7227 1.3978 -0.6771 C 0 0 0 0 0 0 0.4134 2.1326 -1.0821 C 0 0 0 0 0 0 0.4655 3.5280 -0.8860 C 0 0 0 0 0 0 -0.6387 4.1724 -0.2913 C 0 0 0 0 0 0 -0.8360 5.5229 0.0518 C 0 0 0 0 0 0 -2.1170 5.7134 0.6123 N 0 0 0 0 0 0 -2.8187 6.8541 1.0804 C 0 0 0 0 0 0 -2.4212 8.1905 0.8317 C 0 0 0 0 0 0 -3.1636 9.2641 1.3580 C 0 0 0 0 0 0 -4.3207 9.0160 2.1168 C 0 0 0 0 0 0 -4.7507 7.6923 2.3231 C 0 0 0 0 0 0 -4.0156 6.6067 1.7933 C 0 0 0 0 0 0 -4.5364 5.1968 1.9455 C 0 0 0 0 0 0 -5.5215 4.9953 2.6597 O 0 0 0 0 0 0 0.2127 6.5495 -0.1193 C 0 0 0 0 0 0 0.7460 6.7269 -1.2116 O 0 0 0 0 0 0 0.5722 7.1653 1.0195 N 0 0 0 0 0 0 1.4971 8.2236 1.2298 C 0 0 0 0 0 0 2.0381 9.0183 0.1888 C 0 0 0 0 0 0 2.9360 10.0622 0.4852 C 0 0 0 0 0 0 3.2975 10.3275 1.8185 C 0 0 0 0 0 0 2.7577 9.5489 2.8583 C 0 0 0 0 0 0 1.8597 8.5042 2.5652 C 0 0 0 0 0 0 4.3953 11.6072 2.1788 Cl 0 0 0 0 0 0 -4.0201 2.1807 1.8296 H 0 0 0 0 0 0 -5.5869 2.8887 1.4949 H 0 0 0 0 0 0 -4.5456 2.5271 0.1597 H 0 0 0 0 0 0 -2.6630 1.4518 0.2270 H 0 0 0 0 0 0 -0.7491 0.3279 -0.8258 H 0 0 0 0 0 0 1.2491 1.6241 -1.5407 H 0 0 0 0 0 0 1.3385 4.0871 -1.1927 H 0 0 0 0 0 0 -1.5653 8.4321 0.2241 H 0 0 0 0 0 0 -2.8496 10.2811 1.1701 H 0 0 0 0 0 0 -4.8940 9.8398 2.5184 H 0 0 0 0 0 0 -5.6623 7.5108 2.8761 H 0 0 0 0 0 0 0.1120 6.8092 1.8417 H 0 0 0 0 0 0 1.7791 8.8541 -0.8464 H 0 0 0 0 0 0 3.3475 10.6623 -0.3130 H 0 0 0 0 0 0 3.0346 9.7554 3.8817 H 0 0 0 0 0 0 1.4575 7.9193 3.3796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03216069 > 51.5375 > 0.000111741 > 1 > ZINC03216069-1678 $$$$ ZINC03216567 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.3040 -6.9335 1.2413 C 0 0 0 0 0 0 2.7779 -7.0049 1.3461 C 0 0 0 0 0 0 2.1614 -8.2122 1.7388 C 0 0 0 0 0 0 0.8377 -8.3424 1.8979 N 0 0 0 0 0 0 0.0360 -7.2866 1.6795 C 0 0 0 0 0 0 -1.3494 -7.4595 1.8605 C 0 0 0 0 0 0 -2.2565 -6.4097 1.6380 C 0 0 0 0 0 0 -1.7742 -5.1592 1.2222 C 0 0 0 0 0 0 -0.3933 -4.9663 1.0348 C 0 0 0 0 0 0 0.5314 -6.0222 1.2647 C 0 0 0 0 0 0 1.9390 -5.8801 1.0830 C 0 0 0 0 0 0 2.5245 -4.5915 0.6113 C 0 0 0 0 0 0 2.3217 -3.4965 1.1362 O 0 0 0 0 0 0 3.2895 -4.7663 -0.4759 O 0 0 0 0 0 0 3.9564 -3.6522 -1.0582 C 0 0 0 0 0 0 4.8261 -4.1203 -2.2281 C 0 0 0 0 0 0 5.5117 -3.3029 -2.8373 O 0 0 0 0 0 0 4.7663 -5.4207 -2.5519 N 0 0 0 0 0 0 5.4620 -6.0510 -3.6094 C 0 0 0 0 0 0 4.7240 -6.8631 -4.4932 C 0 0 0 0 0 0 5.3682 -7.5199 -5.5588 C 0 0 0 0 0 0 6.7589 -7.3796 -5.7356 C 0 0 0 0 0 0 7.5050 -6.5945 -4.8342 C 0 0 0 0 0 0 6.8642 -5.9379 -3.7656 C 0 0 0 0 0 0 7.6108 -5.2425 -2.8746 F 0 0 0 0 0 0 3.3887 -7.0115 -4.3168 F 0 0 0 0 0 0 2.9524 -9.4776 2.0151 C 0 0 0 0 0 0 4.6893 -5.9561 1.5321 H 0 0 0 0 0 0 4.7975 -7.6479 1.8990 H 0 0 0 0 0 0 4.6248 -7.1412 0.2201 H 0 0 0 0 0 0 -1.7096 -8.4259 2.1765 H 0 0 0 0 0 0 -3.3159 -6.5649 1.7848 H 0 0 0 0 0 0 -2.4641 -4.3439 1.0485 H 0 0 0 0 0 0 -0.0733 -3.9857 0.7177 H 0 0 0 0 0 0 3.2334 -2.9202 -1.4223 H 0 0 0 0 0 0 4.5949 -3.1573 -0.3239 H 0 0 0 0 0 0 4.0354 -5.9511 -2.1010 H 0 0 0 0 0 0 4.7913 -8.1311 -6.2375 H 0 0 0 0 0 0 7.2547 -7.8828 -6.5533 H 0 0 0 0 0 0 8.5748 -6.4996 -4.9507 H 0 0 0 0 0 0 3.5249 -9.3723 2.9363 H 0 0 0 0 0 0 2.2945 -10.3403 2.1281 H 0 0 0 0 0 0 3.6375 -9.6907 1.1950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03216567 > -33.5861 > 0.000147367 > 1 > ZINC03216567-1679 $$$$ ZINC03216976 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.8675 6.6944 -3.3883 C 0 0 0 0 0 0 -3.2628 7.6254 -2.5295 C 0 0 0 0 0 0 -2.1448 7.2401 -1.7699 C 0 0 0 0 0 0 -1.6149 5.9382 -1.8482 C 0 0 0 0 0 0 -2.2213 4.9933 -2.7166 C 0 0 0 0 0 0 -3.3519 5.3889 -3.4829 C 0 0 0 0 0 0 -1.6555 3.6873 -2.7860 C 0 0 0 0 0 0 -0.5196 3.3860 -1.9778 C 0 0 0 0 0 0 -0.0211 4.4102 -1.1412 C 0 0 0 0 0 0 -0.5432 5.6436 -1.0940 N 0 0 0 0 0 0 1.1663 4.2007 -0.2151 C 0 0 0 0 0 0 1.4389 2.7252 0.0904 C 0 0 0 0 0 0 1.4524 1.9060 -1.1998 C 0 0 0 0 0 0 0.1048 1.9826 -1.9314 C 0 0 0 0 0 0 -2.2373 2.6580 -3.6893 C 0 0 0 0 0 0 -3.3882 2.2299 -3.6098 O 0 0 0 0 0 0 -1.3609 2.2838 -4.6292 O 0 0 0 0 0 0 -1.7214 1.2933 -5.5860 C 0 0 0 0 0 0 -0.4897 0.8965 -6.4056 C 0 0 0 0 0 0 -0.5745 -0.0418 -7.1933 O 0 0 0 0 0 0 0.6267 1.6178 -6.1911 N 0 0 0 0 0 0 1.9264 1.4972 -6.7521 C 0 0 0 0 0 0 2.9558 2.2506 -6.1465 C 0 0 0 0 0 0 4.2716 2.1943 -6.6456 C 0 0 0 0 0 0 4.5696 1.3877 -7.7583 C 0 0 0 0 0 0 3.5505 0.6392 -8.3738 C 0 0 0 0 0 0 2.2331 0.6929 -7.8775 C 0 0 0 0 0 0 5.8340 1.3346 -8.2368 F 0 0 0 0 0 0 -4.7314 6.9806 -3.9737 H 0 0 0 0 0 0 -3.6545 8.6297 -2.4506 H 0 0 0 0 0 0 -1.6740 7.9477 -1.1056 H 0 0 0 0 0 0 -3.8543 4.7061 -4.1515 H 0 0 0 0 0 0 2.0399 4.6478 -0.6901 H 0 0 0 0 0 0 1.0062 4.7458 0.7163 H 0 0 0 0 0 0 0.6591 2.3423 0.7501 H 0 0 0 0 0 0 2.3825 2.6212 0.6263 H 0 0 0 0 0 0 1.7077 0.8656 -0.9940 H 0 0 0 0 0 0 2.2396 2.2900 -1.8506 H 0 0 0 0 0 0 0.2570 1.5774 -2.9298 H 0 0 0 0 0 0 -0.6081 1.3239 -1.4325 H 0 0 0 0 0 0 -2.1140 0.4006 -5.0949 H 0 0 0 0 0 0 -2.4934 1.6747 -6.2563 H 0 0 0 0 0 0 0.5079 2.3293 -5.4843 H 0 0 0 0 0 0 2.7490 2.8772 -5.2911 H 0 0 0 0 0 0 5.0571 2.7694 -6.1784 H 0 0 0 0 0 0 3.7815 0.0240 -9.2306 H 0 0 0 0 0 0 1.4791 0.1104 -8.3846 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03216976 > -23.6372 > 0.000128222 > 1 > ZINC03216976-1680 $$$$ ZINC03217400 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 0.1748 1.9252 -0.0850 C 0 0 0 0 0 0 -0.6048 1.7028 1.1715 C 0 0 0 0 0 0 -1.7967 1.0330 1.3011 C 0 0 0 0 0 0 -2.3620 1.0096 2.9506 S 0 0 0 0 0 0 -0.9280 1.9289 3.4046 C 0 0 0 0 0 0 -0.1188 2.2080 2.3811 N 0 0 0 0 0 0 -0.5597 2.3811 4.6866 N 0 0 0 0 0 0 -1.2134 2.2009 5.8425 C 0 0 0 0 0 0 -2.2785 1.6024 5.9657 O 0 0 0 0 0 0 -0.5343 2.8069 7.0292 C 0 0 0 0 0 0 0.7780 2.6322 7.3562 C 0 0 0 0 0 0 0.9709 3.2830 8.5602 N 0 0 0 0 0 0 -0.1875 3.8421 8.9953 N 0 0 0 0 0 0 -1.1171 3.5724 8.0831 C 0 0 0 0 0 0 -2.4713 4.0773 8.3163 C 0 0 0 0 0 0 -3.0538 4.3888 9.5190 C 0 0 0 0 0 0 -4.3897 4.8730 9.3914 C 0 0 0 0 0 0 -4.8100 4.9324 8.0883 C 0 0 0 0 0 0 -3.5661 4.3961 6.9905 S 0 0 0 0 0 0 2.1636 3.3921 9.3259 C 0 0 0 0 0 0 3.4190 3.0847 8.7506 C 0 0 0 0 0 0 4.5998 3.1907 9.5122 C 0 0 0 0 0 0 4.5388 3.6056 10.8558 C 0 0 0 0 0 0 3.2956 3.9168 11.4373 C 0 0 0 0 0 0 2.1149 3.8115 10.6762 C 0 0 0 0 0 0 1.1632 1.4702 -0.0188 H 0 0 0 0 0 0 0.3131 2.9893 -0.2773 H 0 0 0 0 0 0 -0.3288 1.4963 -0.9513 H 0 0 0 0 0 0 -2.3807 0.5516 0.5314 H 0 0 0 0 0 0 0.2848 2.9242 4.7188 H 0 0 0 0 0 0 1.5618 2.0869 6.8538 H 0 0 0 0 0 0 -2.5604 4.2824 10.4741 H 0 0 0 0 0 0 -4.9833 5.1560 10.2488 H 0 0 0 0 0 0 -5.7663 5.2545 7.7027 H 0 0 0 0 0 0 3.4963 2.7739 7.7207 H 0 0 0 0 0 0 5.5546 2.9558 9.0645 H 0 0 0 0 0 0 5.4444 3.6875 11.4398 H 0 0 0 0 0 0 3.2441 4.2374 12.4677 H 0 0 0 0 0 0 1.1674 4.0526 11.1366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03217400 > -5.97683 > 9.88586e-05 > 1 > ZINC03217400-1681 $$$$ ZINC03219273 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.5749 -2.2038 -0.2009 C 0 0 0 0 0 0 -3.8049 -0.8313 -0.4833 O 0 0 0 0 0 0 -2.8246 0.0929 -0.1791 C 0 0 0 0 0 0 -1.6469 -0.2622 0.5299 C 0 0 0 0 0 0 -0.6730 0.7014 0.8528 C 0 0 0 0 0 0 0.4907 0.3330 1.5604 C 0 0 0 0 0 0 1.4598 1.3039 1.8805 C 0 0 0 0 0 0 1.2685 2.6448 1.4947 C 0 0 0 0 0 0 0.1081 3.0160 0.7879 C 0 0 0 0 0 0 -0.8639 2.0461 0.4665 C 0 0 0 0 0 0 -2.0252 2.4092 -0.2389 C 0 0 0 0 0 0 -3.0155 1.4495 -0.5684 C 0 0 0 0 0 0 -4.2331 1.8911 -1.3237 C 0 0 0 0 0 0 -4.9636 1.1542 -1.9862 O 0 0 0 0 0 0 -4.4593 3.2127 -1.2015 O 0 0 0 0 0 0 -5.5832 3.7996 -1.8524 C 0 0 0 0 0 0 -5.6438 5.2978 -1.5412 C 0 0 0 0 0 0 -6.4085 6.0130 -2.1837 O 0 0 0 0 0 0 -4.8351 5.7373 -0.5621 N 0 0 0 0 0 0 -4.6243 7.0490 -0.0568 C 0 0 0 0 0 0 -5.5002 8.1363 -0.2968 C 0 0 0 0 0 0 -5.2267 9.4043 0.2522 C 0 0 0 0 0 0 -4.0830 9.5988 1.0490 C 0 0 0 0 0 0 -3.2134 8.5210 1.2996 C 0 0 0 0 0 0 -3.4825 7.2516 0.7526 C 0 0 0 0 0 0 -2.3967 5.9458 1.0807 Cl 0 0 0 0 0 0 -3.4909 -2.3814 0.8719 H 0 0 0 0 0 0 -4.4189 -2.7895 -0.5651 H 0 0 0 0 0 0 -2.6790 -2.5714 -0.7031 H 0 0 0 0 0 0 -1.4705 -1.2778 0.8467 H 0 0 0 0 0 0 0.6461 -0.6929 1.8607 H 0 0 0 0 0 0 2.3501 1.0197 2.4226 H 0 0 0 0 0 0 2.0114 3.3896 1.7409 H 0 0 0 0 0 0 -0.0313 4.0473 0.4974 H 0 0 0 0 0 0 -2.1399 3.4407 -0.5362 H 0 0 0 0 0 0 -5.5129 3.6632 -2.9331 H 0 0 0 0 0 0 -6.5111 3.3339 -1.5155 H 0 0 0 0 0 0 -4.2321 5.0237 -0.1758 H 0 0 0 0 0 0 -6.3927 8.0233 -0.8934 H 0 0 0 0 0 0 -5.8998 10.2280 0.0613 H 0 0 0 0 0 0 -3.8750 10.5723 1.4697 H 0 0 0 0 0 0 -2.3368 8.6659 1.9136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03219273 > 5.52912 > 7.43788e-05 > 1 > ZINC03219273-1682 $$$$ ZINC03224841 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.2614 -0.3218 -2.2549 C 0 0 0 0 0 0 0.3313 0.1850 -0.9303 O 0 0 0 0 0 0 1.5625 0.2226 -0.3067 C 0 0 0 0 0 0 2.7404 -0.3445 -0.8534 C 0 0 0 0 0 0 3.9590 -0.2670 -0.1531 C 0 0 0 0 0 0 4.0147 0.3715 1.0982 C 0 0 0 0 0 0 2.8517 0.9372 1.6517 C 0 0 0 0 0 0 1.6246 0.8693 0.9489 C 0 0 0 0 0 0 0.4011 1.4009 1.4334 N 0 0 0 0 0 0 0.1533 2.2683 2.4300 C 0 0 0 0 0 0 1.0149 2.7531 3.1598 O 0 0 0 0 0 0 -1.3114 2.6698 2.6340 C 0 0 0 0 0 0 -2.1335 1.9046 1.7649 O 0 0 0 0 0 0 -3.4495 2.1493 1.6697 C 0 0 0 0 0 0 -4.0281 3.0332 2.3048 O 0 0 0 0 0 0 -4.1259 1.2364 0.6953 C 0 0 0 0 0 0 -5.4964 1.4105 0.4098 C 0 0 0 0 0 0 -6.1202 0.5492 -0.5089 C 0 0 0 0 0 0 -5.3516 -0.4646 -1.1101 C 0 0 0 0 0 0 -5.9380 -1.3527 -2.0361 C 0 0 0 0 0 0 -5.1585 -2.3661 -2.6257 C 0 0 0 0 0 0 -3.7980 -2.4909 -2.2881 C 0 0 0 0 0 0 -3.2205 -1.5986 -1.3638 C 0 0 0 0 0 0 -3.9801 -0.5763 -0.7646 C 0 0 0 0 0 0 -3.3925 0.2588 0.1108 N 0 0 0 0 0 0 5.5098 0.4540 1.9539 Cl 0 0 0 0 0 0 0.5058 -1.3842 -2.2873 H 0 0 0 0 0 0 -0.7554 -0.2058 -2.6305 H 0 0 0 0 0 0 0.9237 0.2238 -2.9285 H 0 0 0 0 0 0 2.7361 -0.8481 -1.8074 H 0 0 0 0 0 0 4.8544 -0.7012 -0.5731 H 0 0 0 0 0 0 2.9262 1.4110 2.6183 H 0 0 0 0 0 0 -0.4171 1.1261 0.9018 H 0 0 0 0 0 0 -1.5925 2.4972 3.6741 H 0 0 0 0 0 0 -1.4141 3.7369 2.4289 H 0 0 0 0 0 0 -6.0544 2.2008 0.8951 H 0 0 0 0 0 0 -7.1680 0.6653 -0.7436 H 0 0 0 0 0 0 -6.9827 -1.2621 -2.2948 H 0 0 0 0 0 0 -5.6051 -3.0508 -3.3347 H 0 0 0 0 0 0 -3.1987 -3.2713 -2.7349 H 0 0 0 0 0 0 -2.1802 -1.6913 -1.0941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 M END > ZINC03224841 > -22.4084 > 0.000138039 > 1 > ZINC03224841-1683 $$$$ ZINC03228150 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.4462 0.5886 0.9979 C 0 0 0 0 0 0 3.7715 -0.6282 1.1827 C 0 0 0 0 0 0 2.3994 -0.7108 0.8905 C 0 0 0 0 0 0 1.6782 0.3981 0.4084 C 0 0 0 0 0 0 2.3668 1.6351 0.2018 C 0 0 0 0 0 0 3.7503 1.7118 0.5153 C 0 0 0 0 0 0 1.6216 2.7509 -0.2916 C 0 0 0 0 0 0 0.2426 2.5426 -0.5125 C 0 0 0 0 0 0 -0.3147 1.3024 -0.2718 C 0 0 0 0 0 0 0.3583 0.2356 0.1708 N 0 0 0 0 0 0 -1.7846 1.2670 -0.5780 C 0 0 0 0 0 0 -2.0483 2.6324 -1.2553 C 0 0 0 0 0 0 -0.7956 3.5118 -1.0290 C 0 0 0 0 0 0 2.2015 4.0887 -0.5854 C 0 0 0 0 0 0 1.6861 5.1539 -0.2381 O 0 0 0 0 0 0 3.3076 4.0228 -1.3517 O 0 0 0 0 0 0 3.9421 5.2075 -1.8330 C 0 0 0 0 0 0 3.2158 5.7622 -3.0695 C 0 0 0 0 0 0 3.7572 5.6728 -4.1689 O 0 0 0 0 0 0 2.0135 6.3256 -2.8624 N 0 0 0 0 0 0 1.0956 6.8785 -3.7938 C 0 0 0 0 0 0 1.4304 7.2670 -5.1142 C 0 0 0 0 0 0 0.4475 7.8177 -5.9605 C 0 0 0 0 0 0 -0.8706 7.9910 -5.4966 C 0 0 0 0 0 0 -1.2050 7.6158 -4.1813 C 0 0 0 0 0 0 -0.2246 7.0654 -3.3349 C 0 0 0 0 0 0 -0.5519 6.7097 -2.0693 F 0 0 0 0 0 0 5.5008 0.6608 1.2286 H 0 0 0 0 0 0 4.3009 -1.4945 1.5531 H 0 0 0 0 0 0 1.8714 -1.6398 1.0385 H 0 0 0 0 0 0 4.3083 2.6272 0.4002 H 0 0 0 0 0 0 -2.0344 0.4263 -1.2258 H 0 0 0 0 0 0 -2.3416 1.1691 0.3540 H 0 0 0 0 0 0 -2.1598 2.4658 -2.3273 H 0 0 0 0 0 0 -2.9668 3.1067 -0.9090 H 0 0 0 0 0 0 -0.9853 4.2801 -0.2777 H 0 0 0 0 0 0 -0.4728 3.9999 -1.9496 H 0 0 0 0 0 0 4.0151 5.9745 -1.0595 H 0 0 0 0 0 0 4.9658 4.9535 -2.1097 H 0 0 0 0 0 0 1.6599 6.2585 -1.9129 H 0 0 0 0 0 0 2.4330 7.1579 -5.4992 H 0 0 0 0 0 0 0.7093 8.1089 -6.9679 H 0 0 0 0 0 0 -1.6229 8.4137 -6.1470 H 0 0 0 0 0 0 -2.2124 7.7494 -3.8164 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC03228150 > -22.1015 > 9.9282e-05 > 1 > ZINC03228150-1684 $$$$ ZINC03229446 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.5341 -2.1610 7.3282 C 0 0 0 0 0 0 2.4544 -1.2127 7.8416 C 0 0 0 0 0 0 2.2394 -1.1849 9.0502 O 0 0 0 0 0 0 1.7150 -0.3780 6.8894 C 0 0 0 0 0 0 0.7405 0.5818 7.1030 C 0 0 0 0 0 0 0.2487 1.1162 5.9011 N 0 0 0 0 0 0 0.8339 0.6048 4.8224 C 0 0 0 0 0 0 2.0512 -0.6060 5.1858 S 0 0 0 0 0 0 0.4275 1.0742 3.5560 N 0 0 0 0 0 0 0.8793 0.6944 2.3520 C 0 0 0 0 0 0 1.7490 -0.1568 2.1779 O 0 0 0 0 0 0 0.2360 1.3969 1.1537 C 0 0 0 0 0 0 0.7989 0.9370 -0.2029 C 0 0 0 0 0 0 0.1347 1.6586 -1.3600 C 0 0 0 0 0 0 -1.0278 1.1246 -1.9541 C 0 0 0 0 0 0 -1.6492 1.7994 -3.0230 C 0 0 0 0 0 0 -1.1111 3.0102 -3.5004 C 0 0 0 0 0 0 0.0490 3.5461 -2.9084 C 0 0 0 0 0 0 0.6710 2.8719 -1.8395 C 0 0 0 0 0 0 0.1705 1.1012 8.3514 C 0 0 0 0 0 0 -1.2308 1.1617 8.5135 C 0 0 0 0 0 0 -1.7927 1.6695 9.7016 C 0 0 0 0 0 0 -0.9547 2.1252 10.7372 C 0 0 0 0 0 0 0.4437 2.0751 10.5815 C 0 0 0 0 0 0 1.0027 1.5685 9.3917 C 0 0 0 0 0 0 4.2988 -1.6092 6.7824 H 0 0 0 0 0 0 4.0113 -2.6736 8.1632 H 0 0 0 0 0 0 3.0992 -2.9117 6.6689 H 0 0 0 0 0 0 -0.2883 1.7815 3.5771 H 0 0 0 0 0 0 0.3817 2.4722 1.2614 H 0 0 0 0 0 0 -0.8391 1.2164 1.1810 H 0 0 0 0 0 0 0.6607 -0.1387 -0.3248 H 0 0 0 0 0 0 1.8757 1.1093 -0.2437 H 0 0 0 0 0 0 -1.4465 0.1960 -1.5934 H 0 0 0 0 0 0 -2.5384 1.3873 -3.4776 H 0 0 0 0 0 0 -1.5872 3.5269 -4.3211 H 0 0 0 0 0 0 0.4627 4.4744 -3.2751 H 0 0 0 0 0 0 1.5608 3.2894 -1.3905 H 0 0 0 0 0 0 -1.8764 0.8154 7.7196 H 0 0 0 0 0 0 -2.8660 1.7087 9.8176 H 0 0 0 0 0 0 -1.3837 2.5126 11.6501 H 0 0 0 0 0 0 1.0894 2.4225 11.3749 H 0 0 0 0 0 0 2.0764 1.5322 9.2806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03229446 > -17.9074 > 0.000129193 > 1 > ZINC03229446-1685 $$$$ ZINC03232031 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.2585 -0.8477 -0.5304 C 0 0 0 0 0 0 -0.2105 0.2091 -0.3573 C 0 0 0 0 0 0 -0.3852 1.6101 -0.1814 C 0 0 0 0 0 0 0.8961 2.0612 -0.0473 C 0 0 0 0 0 0 1.7773 0.9951 -0.1901 N 0 0 0 0 0 0 1.0646 -0.1443 -0.3708 N 0 0 0 0 0 0 3.1922 0.9439 -0.2330 C 0 0 0 0 0 0 3.8892 0.0237 0.4524 N 0 0 0 0 0 0 5.2460 0.1893 0.2208 C 0 0 0 0 0 0 6.2927 -0.5720 0.7839 C 0 0 0 0 0 0 7.6410 -0.3139 0.4674 C 0 0 0 0 0 0 7.9683 0.7201 -0.4304 C 0 0 0 0 0 0 6.9469 1.4957 -1.0113 C 0 0 0 0 0 0 5.6035 1.2294 -0.6863 C 0 0 0 0 0 0 4.1468 2.0285 -1.2630 S 0 0 0 0 0 0 1.1865 3.3727 0.1406 N 0 0 0 0 0 0 2.1171 3.9159 0.9394 C 0 0 0 0 0 0 2.9129 3.2678 1.6141 O 0 0 0 0 0 0 2.1550 5.4443 0.9858 C 0 0 0 0 0 0 1.1073 5.9748 0.1738 O 0 0 0 0 0 0 0.9898 7.3438 0.0794 C 0 0 0 0 0 0 1.8309 8.2660 0.7521 C 0 0 0 0 0 0 1.6361 9.6525 0.5961 C 0 0 0 0 0 0 0.6035 10.1339 -0.2299 C 0 0 0 0 0 0 -0.2359 9.2256 -0.9008 C 0 0 0 0 0 0 -0.0409 7.8397 -0.7445 C 0 0 0 0 0 0 -1.1549 -1.3451 -1.4948 H 0 0 0 0 0 0 -1.1753 -1.6083 0.2461 H 0 0 0 0 0 0 -2.2614 -0.4251 -0.4774 H 0 0 0 0 0 0 -1.3046 2.1739 -0.1365 H 0 0 0 0 0 0 6.0361 -1.3637 1.4707 H 0 0 0 0 0 0 8.4235 -0.9111 0.9144 H 0 0 0 0 0 0 9.0044 0.9164 -0.6724 H 0 0 0 0 0 0 7.1853 2.2906 -1.7022 H 0 0 0 0 0 0 0.5551 4.0478 -0.2645 H 0 0 0 0 0 0 2.0392 5.7631 2.0229 H 0 0 0 0 0 0 3.1299 5.7766 0.6258 H 0 0 0 0 0 0 2.6337 7.9391 1.3952 H 0 0 0 0 0 0 2.2813 10.3486 1.1125 H 0 0 0 0 0 0 0.4554 11.1979 -0.3484 H 0 0 0 0 0 0 -1.0300 9.5909 -1.5358 H 0 0 0 0 0 0 -0.6898 7.1496 -1.2634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03232031 > 5.72666 > 7.13931e-05 > 1 > ZINC03232031-1686 $$$$ ZINC03233713 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 9.6793 -0.6324 0.1408 C 0 0 0 0 0 0 8.6249 0.4270 0.0350 C 0 0 0 0 0 0 7.2102 0.2625 -0.0577 C 0 0 0 0 0 0 6.1455 -0.6822 -0.1007 C 0 0 0 0 0 0 4.9139 -0.0647 -0.1852 C 0 0 0 0 0 0 5.0550 1.6972 -0.2328 S 0 0 0 0 0 0 6.7785 1.5408 -0.1297 C 0 0 0 0 0 0 7.8544 2.4118 -0.0860 N 0 0 0 0 0 0 9.0095 1.6969 0.0300 N 0 0 0 0 0 0 7.8782 3.8285 -0.1226 C 0 0 0 0 0 0 6.9152 4.5483 -0.8645 C 0 0 0 0 0 0 6.9443 5.9567 -0.8924 C 0 0 0 0 0 0 7.9386 6.6559 -0.1815 C 0 0 0 0 0 0 8.9074 5.9456 0.5529 C 0 0 0 0 0 0 8.8785 4.5374 0.5799 C 0 0 0 0 0 0 3.5691 -0.6698 -0.2653 C 0 0 0 0 0 0 3.4398 -1.8671 -0.5196 O 0 0 0 0 0 0 2.5169 0.1174 -0.0092 N 0 0 0 0 0 0 1.2238 -0.3935 -0.0479 N 0 0 0 0 0 0 0.0841 0.3657 0.1678 C 0 0 0 0 0 0 0.1264 1.6822 0.4454 C 0 0 0 0 0 0 -1.1295 -0.3944 0.0641 C 0 0 0 0 0 0 -2.4509 -0.0628 0.2000 C 0 0 0 0 0 0 -3.1988 -1.2533 -0.0193 C 0 0 0 0 0 0 -2.2813 -2.2314 -0.2744 C 0 0 0 0 0 0 -1.0191 -1.7264 -0.2276 O 0 0 0 0 0 0 10.3896 -0.5593 -0.6828 H 0 0 0 0 0 0 10.2366 -0.5363 1.0724 H 0 0 0 0 0 0 9.2407 -1.6297 0.1153 H 0 0 0 0 0 0 6.2984 -1.7511 -0.0662 H 0 0 0 0 0 0 6.1587 4.0274 -1.4306 H 0 0 0 0 0 0 6.2071 6.5010 -1.4647 H 0 0 0 0 0 0 7.9628 7.7361 -0.2047 H 0 0 0 0 0 0 9.6755 6.4785 1.0944 H 0 0 0 0 0 0 9.6256 3.9969 1.1433 H 0 0 0 0 0 0 2.6020 1.0934 0.2257 H 0 0 0 0 0 0 1.1409 -1.3842 -0.2633 H 0 0 0 0 0 0 1.0496 2.2345 0.5186 H 0 0 0 0 0 0 -0.7846 2.2396 0.6072 H 0 0 0 0 0 0 -2.8333 0.9203 0.4299 H 0 0 0 0 0 0 -4.2715 -1.3784 0.0063 H 0 0 0 0 0 0 -2.3484 -3.2866 -0.4979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC03233713 > 3.30239 > 3.93395e-05 > 1 > ZINC03233713-1687 $$$$ ZINC03234357 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.6569 1.2586 0.2189 C 0 0 0 0 0 0 2.2088 0.8872 0.1193 C 0 0 0 0 0 0 1.6262 -0.4098 0.1217 C 0 0 0 0 0 0 0.2879 -0.1471 0.0094 C 0 0 0 0 0 0 0.1013 1.2258 -0.0549 N 0 0 0 0 0 0 1.3030 1.8470 0.0157 N 0 0 0 0 0 0 -1.0885 1.9921 -0.1784 C 0 0 0 0 0 0 -1.2024 3.2162 0.3604 N 0 0 0 0 0 0 -2.4497 3.7541 0.0811 C 0 0 0 0 0 0 -2.9279 5.0211 0.4762 C 0 0 0 0 0 0 -4.2244 5.4548 0.1358 C 0 0 0 0 0 0 -5.0732 4.6167 -0.6122 C 0 0 0 0 0 0 -4.6258 3.3459 -1.0204 C 0 0 0 0 0 0 -3.3284 2.9240 -0.6739 C 0 0 0 0 0 0 -2.5222 1.4064 -1.0471 S 0 0 0 0 0 0 -0.7355 -1.0415 -0.0105 N 0 0 0 0 0 0 -0.7019 -2.3826 -0.0153 C 0 0 0 0 0 0 0.3164 -3.0670 -0.0943 O 0 0 0 0 0 0 -2.0584 -3.0279 -0.0200 C 0 0 0 0 0 0 -3.1321 -2.4836 0.7229 C 0 0 0 0 0 0 -4.3965 -3.1059 0.7135 C 0 0 0 0 0 0 -4.6083 -4.2913 -0.0332 C 0 0 0 0 0 0 -3.5310 -4.8375 -0.7573 C 0 0 0 0 0 0 -2.2661 -4.2183 -0.7476 C 0 0 0 0 0 0 -5.8089 -4.9631 -0.1001 O 0 0 0 0 0 0 -6.9042 -4.4564 0.6480 C 0 0 0 0 0 0 3.9787 1.8135 -0.6624 H 0 0 0 0 0 0 3.8395 1.8851 1.0920 H 0 0 0 0 0 0 4.2874 0.3739 0.3050 H 0 0 0 0 0 0 2.1209 -1.3674 0.1985 H 0 0 0 0 0 0 -2.2738 5.6614 1.0484 H 0 0 0 0 0 0 -4.5662 6.4319 0.4484 H 0 0 0 0 0 0 -6.0679 4.9533 -0.8744 H 0 0 0 0 0 0 -5.2692 2.6982 -1.5981 H 0 0 0 0 0 0 -1.6630 -0.6529 -0.0387 H 0 0 0 0 0 0 -2.9962 -1.5939 1.3205 H 0 0 0 0 0 0 -5.1881 -2.6578 1.2942 H 0 0 0 0 0 0 -3.6771 -5.7462 -1.3232 H 0 0 0 0 0 0 -1.4505 -4.6593 -1.3041 H 0 0 0 0 0 0 -7.7700 -5.1016 0.4994 H 0 0 0 0 0 0 -6.6843 -4.4412 1.7163 H 0 0 0 0 0 0 -7.1807 -3.4534 0.3203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03234357 > 9.71266 > 6.00173e-05 > 1 > ZINC03234357-1688 $$$$ ZINC03235061 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 4.1058 -1.8348 1.3615 C 0 0 0 0 0 0 3.8027 -0.5759 0.6073 C 0 0 0 0 0 0 4.6703 0.1830 -0.2343 C 0 0 0 0 0 0 5.9817 0.2698 -0.7823 C 0 0 0 0 0 0 6.1255 1.3715 -1.6013 C 0 0 0 0 0 0 4.6293 2.3069 -1.7244 S 0 0 0 0 0 0 3.8673 1.1924 -0.6365 C 0 0 0 0 0 0 2.6085 1.0537 -0.0750 N 0 0 0 0 0 0 2.5805 -0.0676 0.6989 N 0 0 0 0 0 0 1.4521 1.8601 -0.2211 C 0 0 0 0 0 0 0.1681 1.2719 -0.1612 C 0 0 0 0 0 0 -0.9874 2.0650 -0.3067 C 0 0 0 0 0 0 -0.8677 3.4523 -0.5078 C 0 0 0 0 0 0 0.4064 4.0474 -0.5601 C 0 0 0 0 0 0 1.5631 3.2553 -0.4155 C 0 0 0 0 0 0 -1.9763 4.2152 -0.6477 F 0 0 0 0 0 0 7.3052 1.8085 -2.3768 C 0 0 0 0 0 0 8.2241 1.0149 -2.5633 O 0 0 0 0 0 0 7.3211 3.0946 -2.7720 N 0 0 0 0 0 0 8.2974 3.7930 -3.5352 C 0 0 0 0 0 0 8.2459 5.2121 -3.5006 C 0 0 0 0 0 0 9.1614 5.9941 -4.2407 C 0 0 0 0 0 0 10.1173 5.3228 -5.0168 C 0 0 0 0 0 0 10.1705 3.9463 -5.0665 C 0 0 0 0 0 0 9.2738 3.1456 -4.3410 C 0 0 0 0 0 0 11.1760 3.5612 -5.8931 O 0 0 0 0 0 0 11.7653 4.7469 -6.3607 C 0 0 0 0 0 0 11.0880 5.8461 -5.8071 O 0 0 0 0 0 0 3.4619 -2.6507 1.0334 H 0 0 0 0 0 0 5.1397 -2.1453 1.2121 H 0 0 0 0 0 0 3.9505 -1.6959 2.4314 H 0 0 0 0 0 0 6.7594 -0.4521 -0.5782 H 0 0 0 0 0 0 0.0693 0.2072 -0.0049 H 0 0 0 0 0 0 -1.9664 1.6118 -0.2624 H 0 0 0 0 0 0 0.4907 5.1139 -0.7061 H 0 0 0 0 0 0 2.5309 3.7311 -0.4388 H 0 0 0 0 0 0 6.5393 3.6436 -2.4556 H 0 0 0 0 0 0 7.5049 5.7171 -2.8987 H 0 0 0 0 0 0 9.1302 7.0730 -4.2142 H 0 0 0 0 0 0 9.3462 2.0715 -4.4203 H 0 0 0 0 0 0 11.6981 4.7843 -7.4486 H 0 0 0 0 0 0 12.8142 4.7751 -6.0629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03235061 > 23.6432 > 0.000113627 > 1 > ZINC03235061-1689 $$$$ ZINC03235644 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -6.4443 -2.1463 2.8762 C 0 0 0 0 0 0 -6.0770 -0.8442 2.4449 O 0 0 0 0 0 0 -5.7379 0.1073 3.3869 C 0 0 0 0 0 0 -5.8808 -0.1264 4.7801 C 0 0 0 0 0 0 -5.5534 0.8667 5.7225 C 0 0 0 0 0 0 -5.7028 0.6196 7.1034 C 0 0 0 0 0 0 -5.3728 1.6193 8.0395 C 0 0 0 0 0 0 -4.8930 2.8677 7.5982 C 0 0 0 0 0 0 -4.7428 3.1180 6.2203 C 0 0 0 0 0 0 -5.0729 2.1189 5.2811 C 0 0 0 0 0 0 -4.9254 2.3616 3.9039 C 0 0 0 0 0 0 -5.2531 1.3708 2.9431 C 0 0 0 0 0 0 -5.0732 1.6827 1.4870 C 0 0 0 0 0 0 -4.9771 0.8494 0.5861 O 0 0 0 0 0 0 -5.0303 3.0061 1.2546 O 0 0 0 0 0 0 -4.8530 3.4925 -0.0718 C 0 0 0 0 0 0 -4.8197 5.0214 -0.0435 C 0 0 0 0 0 0 -4.2249 5.6379 -0.9241 O 0 0 0 0 0 0 -5.4428 5.6122 0.9864 N 0 0 0 0 0 0 -5.4633 6.9966 1.2701 C 0 0 0 0 0 0 -5.1200 7.4018 2.5753 C 0 0 0 0 0 0 -5.1289 8.7669 2.9193 C 0 0 0 0 0 0 -5.4973 9.7324 1.9617 C 0 0 0 0 0 0 -5.8721 9.3275 0.6649 C 0 0 0 0 0 0 -5.8667 7.9626 0.3175 C 0 0 0 0 0 0 -6.2920 7.5929 -0.9141 F 0 0 0 0 0 0 -4.7788 6.4726 3.5018 F 0 0 0 0 0 0 -6.6079 -2.7784 2.0035 H 0 0 0 0 0 0 -5.6563 -2.6078 3.4730 H 0 0 0 0 0 0 -7.3730 -2.1297 3.4479 H 0 0 0 0 0 0 -6.2507 -1.0682 5.1533 H 0 0 0 0 0 0 -6.0696 -0.3350 7.4515 H 0 0 0 0 0 0 -5.4874 1.4277 9.0966 H 0 0 0 0 0 0 -4.6395 3.6339 8.3165 H 0 0 0 0 0 0 -4.3743 4.0786 5.8899 H 0 0 0 0 0 0 -4.5419 3.3230 3.5949 H 0 0 0 0 0 0 -3.9188 3.1197 -0.4964 H 0 0 0 0 0 0 -5.6704 3.1663 -0.7171 H 0 0 0 0 0 0 -5.7320 4.9909 1.7267 H 0 0 0 0 0 0 -4.8536 9.0688 3.9193 H 0 0 0 0 0 0 -5.5046 10.7806 2.2238 H 0 0 0 0 0 0 -6.1763 10.0603 -0.0682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03235644 > 1.58513 > 0.00010375 > 1 > ZINC03235644-1690 $$$$ ZINC03236169 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -6.2825 15.8274 -0.5290 C 0 0 0 0 0 0 -5.1795 14.9100 -0.0974 C 0 0 0 0 0 0 -3.9655 15.2314 0.5675 C 0 0 0 0 0 0 -3.3371 14.0278 0.7266 C 0 0 0 0 0 0 -4.1550 13.0636 0.1539 N 0 0 0 0 0 0 -5.2891 13.6159 -0.3310 N 0 0 0 0 0 0 -3.9645 11.6642 0.0522 C 0 0 0 0 0 0 -5.0185 10.7860 0.3800 C 0 0 0 0 0 0 -4.8391 9.3919 0.2825 C 0 0 0 0 0 0 -3.6033 8.8556 -0.1411 C 0 0 0 0 0 0 -2.5571 9.7398 -0.4982 C 0 0 0 0 0 0 -2.7373 11.1342 -0.3995 C 0 0 0 0 0 0 -3.4368 7.3660 -0.2528 C 0 0 0 0 0 0 -4.3973 6.6511 -0.5305 O 0 0 0 0 0 0 -2.2090 6.9200 0.0507 N 0 0 0 0 0 0 -1.7191 5.5973 0.0178 C 0 0 0 0 0 0 -0.4414 5.4227 0.3725 N 0 0 0 0 0 0 -0.1161 4.0706 0.2839 C 0 0 0 0 0 0 1.1348 3.4866 0.5777 C 0 0 0 0 0 0 1.3436 2.0991 0.4485 C 0 0 0 0 0 0 0.2937 1.2654 0.0186 C 0 0 0 0 0 0 -0.9656 1.8182 -0.2823 C 0 0 0 0 0 0 -1.1640 3.2050 -0.1499 C 0 0 0 0 0 0 -2.6207 4.1456 -0.4570 S 0 0 0 0 0 0 -2.0349 13.7238 1.3930 C 0 0 0 0 0 0 -7.2194 15.5686 -0.0359 H 0 0 0 0 0 0 -6.0525 16.8646 -0.2867 H 0 0 0 0 0 0 -6.4436 15.7633 -1.6051 H 0 0 0 0 0 0 -3.6159 16.2006 0.8896 H 0 0 0 0 0 0 -5.9684 11.1881 0.7026 H 0 0 0 0 0 0 -5.6576 8.7302 0.5311 H 0 0 0 0 0 0 -1.6158 9.3617 -0.8702 H 0 0 0 0 0 0 -1.9385 11.7984 -0.6933 H 0 0 0 0 0 0 -1.5454 7.6197 0.3342 H 0 0 0 0 0 0 1.9392 4.1255 0.9071 H 0 0 0 0 0 0 2.3107 1.6744 0.6796 H 0 0 0 0 0 0 0.4559 0.2000 -0.0800 H 0 0 0 0 0 0 -1.7793 1.1890 -0.6130 H 0 0 0 0 0 0 -1.2338 13.6393 0.6594 H 0 0 0 0 0 0 -1.7654 14.5153 2.0921 H 0 0 0 0 0 0 -2.0883 12.7914 1.9554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03236169 > -8.00039 > 6.86078e-05 > 1 > ZINC03236169-1691 $$$$ ZINC03237324 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.4400 -6.0525 -0.8885 C 0 0 0 0 0 0 0.4301 -6.8901 -0.3766 C 0 0 0 0 0 0 -0.7767 -6.3349 0.0915 C 0 0 0 0 0 0 -0.9752 -4.9393 0.0506 C 0 0 0 0 0 0 -2.1830 -4.3773 0.5065 C 0 0 0 0 0 0 -2.3863 -2.9842 0.4638 C 0 0 0 0 0 0 -1.3607 -2.1263 -0.0190 C 0 0 0 0 0 0 -0.1582 -2.7022 -0.4969 C 0 0 0 0 0 0 0.0406 -4.0968 -0.4600 C 0 0 0 0 0 0 1.2460 -4.6579 -0.9311 C 0 0 0 0 0 0 -1.5436 -0.6314 -0.0622 C 0 0 0 0 0 0 -2.6609 -0.1381 -0.2289 O 0 0 0 0 0 0 -0.4386 0.0916 0.1783 N 0 0 0 0 0 0 -0.4027 1.4457 0.1857 N 0 0 0 0 0 0 0.7179 2.0048 0.4706 C 0 0 0 0 0 0 0.8940 3.4348 0.5110 C 0 0 0 0 0 0 2.0388 4.1305 0.8019 C 0 0 0 0 0 0 1.8624 5.5449 0.7489 C 0 0 0 0 0 0 0.5833 5.9238 0.4277 C 0 0 0 0 0 0 -0.4301 4.5202 0.1613 S 0 0 0 0 0 0 0.0995 7.2281 0.2825 N 0 0 0 0 0 0 0.4001 8.1870 1.3443 C 0 0 0 0 0 0 0.1232 9.6343 0.8944 C 0 0 0 0 0 0 -1.2062 9.7474 0.3983 O 0 0 0 0 0 0 -1.4010 8.9206 -0.7445 C 0 0 0 0 0 0 -1.1920 7.4403 -0.3720 C 0 0 0 0 0 0 -3.5902 -2.5039 0.8982 O 0 0 0 0 0 0 2.3637 -6.4808 -1.2499 H 0 0 0 0 0 0 0.5788 -7.9599 -0.3454 H 0 0 0 0 0 0 -1.5490 -6.9838 0.4789 H 0 0 0 0 0 0 -2.9690 -5.0143 0.8855 H 0 0 0 0 0 0 0.6195 -2.0764 -0.9084 H 0 0 0 0 0 0 2.0269 -4.0257 -1.3276 H 0 0 0 0 0 0 0.4247 -0.3849 0.3837 H 0 0 0 0 0 0 1.6003 1.4049 0.6992 H 0 0 0 0 0 0 2.9910 3.6830 1.0450 H 0 0 0 0 0 0 2.6748 6.2292 0.9420 H 0 0 0 0 0 0 -0.2161 7.9504 2.2130 H 0 0 0 0 0 0 1.4394 8.1003 1.6615 H 0 0 0 0 0 0 0.8367 9.9438 0.1287 H 0 0 0 0 0 0 0.2471 10.3170 1.7352 H 0 0 0 0 0 0 -0.7178 9.2173 -1.5421 H 0 0 0 0 0 0 -2.4119 9.0709 -1.1237 H 0 0 0 0 0 0 -1.2642 6.8307 -1.2738 H 0 0 0 0 0 0 -1.9890 7.1169 0.2994 H 0 0 0 0 0 0 -3.7122 -1.5911 0.6493 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03237324 > 48.4982 > 7.45498e-05 > 1 > ZINC03237324-1692 $$$$ ZINC03238827 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.3233 5.0538 -2.6372 C 0 0 0 0 0 0 1.4954 4.9778 -1.2295 O 0 0 0 0 0 0 0.9154 3.9215 -0.5540 C 0 0 0 0 0 0 0.1207 2.9260 -1.1749 C 0 0 0 0 0 0 -0.4349 1.8814 -0.4120 C 0 0 0 0 0 0 -0.2035 1.8179 0.9734 C 0 0 0 0 0 0 0.5835 2.8005 1.6013 C 0 0 0 0 0 0 1.1414 3.8553 0.8396 C 0 0 0 0 0 0 1.9521 4.8885 1.3752 N 0 0 0 0 0 0 2.2631 5.2078 2.6421 C 0 0 0 0 0 0 1.8892 4.5811 3.6301 O 0 0 0 0 0 0 3.1475 6.4452 2.8264 C 0 0 0 0 0 0 3.3446 7.0853 1.5682 O 0 0 0 0 0 0 4.0631 8.2163 1.4900 C 0 0 0 0 0 0 4.5735 8.7510 2.4738 O 0 0 0 0 0 0 4.1477 8.7277 0.0827 C 0 0 0 0 0 0 3.0424 8.4745 -0.7703 C 0 0 0 0 0 0 3.0215 8.9334 -2.0977 C 0 0 0 0 0 0 4.1112 9.6578 -2.6017 C 0 0 0 0 0 0 5.2265 9.9186 -1.7832 C 0 0 0 0 0 0 5.2643 9.4570 -0.4358 C 0 0 0 0 0 0 6.4335 9.7341 0.3222 C 0 0 0 0 0 0 7.5090 10.4556 -0.2296 C 0 0 0 0 0 0 7.4463 10.9139 -1.5555 C 0 0 0 0 0 0 6.3064 10.6425 -2.3306 C 0 0 0 0 0 0 -0.8844 0.5320 1.8991 Cl 0 0 0 0 0 0 0.2720 5.1679 -2.9048 H 0 0 0 0 0 0 1.8561 5.9256 -3.0172 H 0 0 0 0 0 0 1.7315 4.1747 -3.1376 H 0 0 0 0 0 0 -0.0794 2.9396 -2.2349 H 0 0 0 0 0 0 -1.0400 1.1243 -0.8889 H 0 0 0 0 0 0 0.7453 2.7190 2.6650 H 0 0 0 0 0 0 2.3296 5.5206 0.6819 H 0 0 0 0 0 0 2.6642 7.1234 3.5321 H 0 0 0 0 0 0 4.1032 6.1388 3.2552 H 0 0 0 0 0 0 2.1779 7.9351 -0.4101 H 0 0 0 0 0 0 2.1655 8.7362 -2.7267 H 0 0 0 0 0 0 4.0879 10.0113 -3.6223 H 0 0 0 0 0 0 6.5481 9.4021 1.3412 H 0 0 0 0 0 0 8.3854 10.6561 0.3698 H 0 0 0 0 0 0 8.2716 11.4682 -1.9783 H 0 0 0 0 0 0 6.2670 10.9923 -3.3519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03238827 > 1.9197 > 0.000110214 > 1 > ZINC03238827-1693 $$$$ ZINC03242858 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -6.8040 3.0945 -3.0809 C 0 0 0 0 0 0 -6.2662 2.5061 -1.9055 O 0 0 0 0 0 0 -7.1142 1.7894 -1.0831 C 0 0 0 0 0 0 -8.4978 1.6073 -1.3479 C 0 0 0 0 0 0 -9.3198 0.8641 -0.4721 C 0 0 0 0 0 0 -10.7210 0.4740 -0.4056 C 0 0 0 0 0 0 -11.8855 0.6633 -1.1858 C 0 0 0 0 0 0 -13.1211 0.1091 -0.7853 C 0 0 0 0 0 0 -13.2183 -0.6456 0.4033 C 0 0 0 0 0 0 -12.0764 -0.8513 1.2012 C 0 0 0 0 0 0 -10.8563 -0.2929 0.7874 C 0 0 0 0 0 0 -9.6374 -0.3824 1.4275 O 0 0 0 0 0 0 -8.7031 0.3082 0.6826 C 0 0 0 0 0 0 -7.3404 0.4702 0.9716 C 0 0 0 0 0 0 -6.5385 1.2192 0.0782 C 0 0 0 0 0 0 -5.1499 1.4558 0.2565 N 0 0 0 0 0 0 -4.3031 1.0708 1.2263 C 0 0 0 0 0 0 -4.6209 0.3930 2.2003 O 0 0 0 0 0 0 -2.8474 1.5240 1.0793 C 0 0 0 0 0 0 -2.6930 2.2931 -0.1096 O 0 0 0 0 0 0 -1.4902 2.7886 -0.4280 C 0 0 0 0 0 0 -0.4734 2.6277 0.2462 O 0 0 0 0 0 0 -1.4905 3.5545 -1.6744 C 0 0 0 0 0 0 -0.4384 4.1905 -2.2826 C 0 0 0 0 0 0 -0.8077 4.8442 -3.4962 C 0 0 0 0 0 0 -2.1375 4.6977 -3.7972 C 0 0 0 0 0 0 -2.9687 3.7498 -2.5919 S 0 0 0 0 0 0 -7.5798 3.8235 -2.8431 H 0 0 0 0 0 0 -6.0126 3.6200 -3.6151 H 0 0 0 0 0 0 -7.2099 2.3392 -3.7553 H 0 0 0 0 0 0 -8.9644 2.0291 -2.2236 H 0 0 0 0 0 0 -11.8268 1.2384 -2.0978 H 0 0 0 0 0 0 -14.0002 0.2642 -1.3942 H 0 0 0 0 0 0 -14.1678 -1.0659 0.7021 H 0 0 0 0 0 0 -12.1322 -1.4261 2.1139 H 0 0 0 0 0 0 -6.9471 0.0174 1.8680 H 0 0 0 0 0 0 -4.7252 2.0110 -0.4749 H 0 0 0 0 0 0 -2.2045 0.6424 1.0519 H 0 0 0 0 0 0 -2.5711 2.1131 1.9557 H 0 0 0 0 0 0 0.5712 4.2048 -1.8964 H 0 0 0 0 0 0 -0.0930 5.3907 -4.0955 H 0 0 0 0 0 0 -2.6787 5.0860 -4.6484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 15 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC03242858 > -6.45248 > 9.95712e-05 > 1 > ZINC03242858-1694 $$$$ ZINC03244705 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.9622 12.0453 4.6562 C 0 0 0 0 0 0 2.4963 11.3872 3.5320 C 0 0 0 0 0 0 2.4608 9.9811 3.4547 C 0 0 0 0 0 0 1.8975 9.2200 4.5053 C 0 0 0 0 0 0 1.3559 9.8905 5.6268 C 0 0 0 0 0 0 1.3922 11.2964 5.7031 C 0 0 0 0 0 0 1.8343 7.8010 4.3913 N 0 0 0 0 0 0 2.2174 6.9432 5.3780 C 0 0 0 0 0 0 2.6561 7.3114 6.4662 O 0 0 0 0 0 0 2.1051 5.4323 5.1186 C 0 0 0 0 0 0 1.5695 5.0388 3.7564 C 0 0 0 0 0 0 1.2268 5.9719 2.8509 C 0 0 0 0 0 0 1.3614 7.3177 3.1489 N 0 0 0 0 0 0 0.6889 5.6464 1.5104 C 0 0 0 0 0 0 0.3677 6.5160 0.6986 O 0 0 0 0 0 0 0.5914 4.3280 1.2799 O 0 0 0 0 0 0 0.0875 3.8767 0.0344 C 0 0 0 0 0 0 0.0604 2.3621 -0.0482 C 0 0 0 0 0 0 -1.0803 1.7009 -0.5502 C 0 0 0 0 0 0 -1.1007 0.2946 -0.6397 C 0 0 0 0 0 0 0.0198 -0.4545 -0.2327 C 0 0 0 0 0 0 1.1626 0.2021 0.2622 C 0 0 0 0 0 0 1.1844 1.6081 0.3520 C 0 0 0 0 0 0 -0.0094 -2.3522 -0.3544 Br 0 0 0 0 0 0 1.9918 13.1239 4.7172 H 0 0 0 0 0 0 2.9370 11.9612 2.7298 H 0 0 0 0 0 0 2.8839 9.4895 2.5907 H 0 0 0 0 0 0 0.9139 9.3272 6.4364 H 0 0 0 0 0 0 0.9830 11.7987 6.5677 H 0 0 0 0 0 0 1.4605 5.0023 5.8847 H 0 0 0 0 0 0 3.0926 4.9898 5.2470 H 0 0 0 0 0 0 1.4737 3.9813 3.5556 H 0 0 0 0 0 0 1.0130 7.9901 2.4772 H 0 0 0 0 0 0 0.7091 4.2603 -0.7761 H 0 0 0 0 0 0 -0.9197 4.2688 -0.1151 H 0 0 0 0 0 0 -1.9438 2.2685 -0.8661 H 0 0 0 0 0 0 -1.9745 -0.2134 -1.0208 H 0 0 0 0 0 0 2.0212 -0.3758 0.5715 H 0 0 0 0 0 0 2.0640 2.1082 0.7314 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03244705 > 17.6461 > 9.37792e-05 > 1 > ZINC03244705-1695 $$$$ ZINC03245294 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -9.0798 -1.6405 0.0990 C 0 0 0 0 0 0 -9.6685 -0.4745 0.6236 C 0 0 0 0 0 0 -9.1680 0.7935 0.2692 C 0 0 0 0 0 0 -8.0662 0.9036 -0.6130 C 0 0 0 0 0 0 -7.4888 -0.2712 -1.1420 C 0 0 0 0 0 0 -7.9901 -1.5378 -0.7855 C 0 0 0 0 0 0 -7.5041 2.1396 -1.0274 N 0 0 0 0 0 0 -7.5932 3.3628 -0.4710 C 0 0 0 0 0 0 -8.3200 3.6510 0.4762 O 0 0 0 0 0 0 -6.7276 4.4579 -1.1180 C 0 0 0 0 0 0 -5.5671 3.8905 -1.7282 O 0 0 0 0 0 0 -4.5325 3.4644 -0.9700 C 0 0 0 0 0 0 -4.4301 3.6751 0.2375 O 0 0 0 0 0 0 -3.6175 2.5867 -1.7417 C 0 0 0 0 0 0 -3.0164 2.9442 -2.9865 C 0 0 0 0 0 0 -3.1789 4.2270 -3.5730 C 0 0 0 0 0 0 -2.5707 4.5397 -4.8022 C 0 0 0 0 0 0 -1.7874 3.5791 -5.4616 C 0 0 0 0 0 0 -1.6120 2.3103 -4.8825 C 0 0 0 0 0 0 -2.2063 1.9714 -3.6522 C 0 0 0 0 0 0 -1.9826 0.7329 -3.1597 N 0 0 0 0 0 0 -2.5442 0.4351 -1.9833 C 0 0 0 0 0 0 -3.3463 1.2906 -1.2545 C 0 0 0 0 0 0 -3.8352 0.6287 0.0131 C 0 0 0 0 0 0 -3.3977 -0.8464 -0.1483 C 0 0 0 0 0 0 -2.3862 -0.9024 -1.3179 C 0 0 0 0 0 0 -9.4662 -2.6117 0.3735 H 0 0 0 0 0 0 -10.5077 -0.5496 1.2998 H 0 0 0 0 0 0 -9.6502 1.6659 0.6841 H 0 0 0 0 0 0 -6.6493 -0.2136 -1.8203 H 0 0 0 0 0 0 -7.5386 -2.4314 -1.1913 H 0 0 0 0 0 0 -6.8526 2.0877 -1.7956 H 0 0 0 0 0 0 -6.4609 5.2164 -0.3792 H 0 0 0 0 0 0 -7.3180 4.9584 -1.8852 H 0 0 0 0 0 0 -3.7617 4.9983 -3.0935 H 0 0 0 0 0 0 -2.7014 5.5210 -5.2392 H 0 0 0 0 0 0 -1.3164 3.8147 -6.4054 H 0 0 0 0 0 0 -1.0051 1.5698 -5.3798 H 0 0 0 0 0 0 -3.3463 1.0906 0.8724 H 0 0 0 0 0 0 -4.9146 0.7225 0.1407 H 0 0 0 0 0 0 -4.2746 -1.4314 -0.4285 H 0 0 0 0 0 0 -3.0081 -1.2785 0.7737 H 0 0 0 0 0 0 -2.5936 -1.7192 -2.0097 H 0 0 0 0 0 0 -1.3628 -1.0013 -0.9555 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03245294 > -15.2305 > 0.000118905 > 1 > ZINC03245294-1696 $$$$ ZINC03247274 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 10.0066 -5.0641 6.0709 C 0 0 0 0 0 0 9.7430 -3.6808 5.5587 C 0 0 0 0 0 0 8.5653 -3.1798 4.9271 C 0 0 0 0 0 0 7.2512 -3.5036 4.4843 C 0 0 0 0 0 0 6.6181 -2.4177 3.9140 C 0 0 0 0 0 0 7.6334 -0.9695 3.9380 S 0 0 0 0 0 0 8.8947 -1.8910 4.6902 C 0 0 0 0 0 0 10.1788 -1.6350 5.1422 N 0 0 0 0 0 0 10.6971 -2.7689 5.6939 N 0 0 0 0 0 0 10.9290 -0.4327 5.1160 C 0 0 0 0 0 0 10.7693 0.4963 4.0635 C 0 0 0 0 0 0 11.5171 1.6905 4.0477 C 0 0 0 0 0 0 12.4326 1.9633 5.0821 C 0 0 0 0 0 0 12.6041 1.0386 6.1299 C 0 0 0 0 0 0 11.8569 -0.1556 6.1450 C 0 0 0 0 0 0 5.2525 -2.3215 3.3568 C 0 0 0 0 0 0 4.4385 -3.2044 3.6157 O 0 0 0 0 0 0 5.0131 -1.2871 2.5305 N 0 0 0 0 0 0 3.8115 -0.9241 1.8614 C 0 0 0 0 0 0 3.9286 -0.0091 0.7811 C 0 0 0 0 0 0 2.7898 0.4262 0.0664 C 0 0 0 0 0 0 1.5393 -0.0687 0.4638 C 0 0 0 0 0 0 1.4120 -0.9489 1.5170 C 0 0 0 0 0 0 2.5264 -1.3979 2.2436 C 0 0 0 0 0 0 0.1021 -1.2585 1.6929 O 0 0 0 0 0 0 -0.5977 -0.5469 0.7051 C 0 0 0 0 0 0 0.3158 0.2005 -0.0569 O 0 0 0 0 0 0 10.8734 -5.5041 5.5779 H 0 0 0 0 0 0 10.2023 -5.0521 7.1431 H 0 0 0 0 0 0 9.1540 -5.7194 5.8948 H 0 0 0 0 0 0 6.8127 -4.4848 4.5945 H 0 0 0 0 0 0 10.0863 0.2939 3.2536 H 0 0 0 0 0 0 11.3925 2.3954 3.2386 H 0 0 0 0 0 0 13.0077 2.8781 5.0695 H 0 0 0 0 0 0 13.3098 1.2418 6.9223 H 0 0 0 0 0 0 11.9937 -0.8626 6.9509 H 0 0 0 0 0 0 5.8118 -0.7046 2.3414 H 0 0 0 0 0 0 4.8977 0.3645 0.4849 H 0 0 0 0 0 0 2.8736 1.1176 -0.7587 H 0 0 0 0 0 0 2.3766 -2.0781 3.0681 H 0 0 0 0 0 0 -1.3165 0.1235 1.1775 H 0 0 0 0 0 0 -1.1281 -1.2467 0.0582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03247274 > 28.0572 > 8.7328e-05 > 1 > ZINC03247274-1697 $$$$ ZINC03249270 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.9076 8.7933 -6.4909 C 0 0 0 0 0 0 -1.0365 10.1762 -6.7082 C 0 0 0 0 0 0 -0.3884 11.0795 -5.8468 C 0 0 0 0 0 0 0.3896 10.6089 -4.7705 C 0 0 0 0 0 0 0.5348 9.2147 -4.5460 C 0 0 0 0 0 0 -0.1316 8.3179 -5.4163 C 0 0 0 0 0 0 1.3310 8.7154 -3.4043 C 0 0 0 0 0 0 1.2958 7.4682 -2.8914 C 0 0 0 0 0 0 2.1698 7.1067 -1.7825 C 0 0 0 0 0 0 3.2522 7.6587 -1.5830 O 0 0 0 0 0 0 1.7451 6.0703 -1.0158 N 0 0 0 0 0 0 2.6466 5.3760 -0.0881 C 0 0 0 0 0 0 2.8023 3.8998 -0.5024 C 0 0 0 0 0 0 1.5110 3.2315 -0.7017 N 0 0 0 0 0 0 0.5468 3.9858 -1.5083 C 0 0 0 0 0 0 0.4180 5.4373 -1.0224 C 0 0 0 0 0 0 1.2890 1.9554 -0.3049 C 0 0 0 0 0 0 0.0126 1.5525 0.1498 C 0 0 0 0 0 0 -0.2169 0.2260 0.5618 C 0 0 0 0 0 0 0.8270 -0.7148 0.5245 C 0 0 0 0 0 0 2.1038 -0.3273 0.0767 C 0 0 0 0 0 0 2.3317 1.0005 -0.3333 C 0 0 0 0 0 0 0.5918 -1.9959 0.9249 O 0 0 0 0 0 0 1.1414 11.7772 -3.7405 Cl 0 0 0 0 0 0 -1.4028 8.0948 -7.1505 H 0 0 0 0 0 0 -1.6311 10.5445 -7.5318 H 0 0 0 0 0 0 -0.4887 12.1429 -6.0073 H 0 0 0 0 0 0 -0.0452 7.2506 -5.2859 H 0 0 0 0 0 0 2.0161 9.4241 -2.9582 H 0 0 0 0 0 0 0.6371 6.7306 -3.3165 H 0 0 0 0 0 0 2.2306 5.4369 0.9182 H 0 0 0 0 0 0 3.6342 5.8361 -0.0252 H 0 0 0 0 0 0 3.3846 3.3856 0.2635 H 0 0 0 0 0 0 3.3757 3.8346 -1.4284 H 0 0 0 0 0 0 0.8875 3.9743 -2.5447 H 0 0 0 0 0 0 -0.4348 3.5129 -1.5159 H 0 0 0 0 0 0 0.0320 5.4393 -0.0018 H 0 0 0 0 0 0 -0.3356 5.9733 -1.5969 H 0 0 0 0 0 0 -0.8005 2.2589 0.2104 H 0 0 0 0 0 0 -1.1953 -0.0681 0.9121 H 0 0 0 0 0 0 2.9163 -1.0372 0.0396 H 0 0 0 0 0 0 3.3149 1.2719 -0.6863 H 0 0 0 0 0 0 1.3490 -2.5582 0.8743 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03249270 > 16.8474 > 0.000118004 > 1 > ZINC03249270-1698 $$$$ ZINC03249913 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -2.6986 -8.0715 -1.2338 C 0 0 0 0 0 0 -2.5715 -6.6654 -1.1184 O 0 0 0 0 0 0 -2.5025 -6.1098 0.1054 C 0 0 0 0 0 0 -2.5453 -6.7635 1.1494 O 0 0 0 0 0 0 -2.3701 -4.6242 0.0673 C 0 0 0 0 0 0 -2.2839 -3.9071 1.2825 C 0 0 0 0 0 0 -2.1570 -2.5042 1.2816 C 0 0 0 0 0 0 -2.1178 -1.7974 0.0629 C 0 0 0 0 0 0 -2.1978 -2.5038 -1.1540 C 0 0 0 0 0 0 -2.3246 -3.9070 -1.1530 C 0 0 0 0 0 0 -1.9766 -0.2877 0.0608 C 0 0 0 0 0 0 -0.2176 0.1549 0.0093 S 0 0 0 0 0 0 -0.3889 1.9039 0.0191 C 0 0 0 0 0 0 -1.5036 2.6381 0.0408 N 0 0 0 0 0 0 -1.0835 3.9484 0.0380 N 0 0 0 0 0 0 0.2530 3.9061 0.0148 C 0 0 0 0 0 0 0.7489 2.6411 0.0016 O 0 0 0 0 0 0 1.2305 4.9950 0.0018 C 0 0 0 0 0 0 2.6013 4.9525 -0.0194 C 0 0 0 0 0 0 3.0909 6.2485 -0.0245 N 0 0 0 0 0 0 4.0743 6.4779 -0.0390 H 0 0 0 0 0 0 2.0537 7.1588 -0.0070 C 0 0 0 0 0 0 0.8504 6.3887 0.0102 C 0 0 0 0 0 0 -0.3682 7.1135 0.0302 C 0 0 0 0 0 0 -0.3868 8.5235 0.0329 C 0 0 0 0 0 0 0.8179 9.2506 0.0157 C 0 0 0 0 0 0 2.0454 8.5645 -0.0044 C 0 0 0 0 0 0 -3.6115 -8.4200 -0.7488 H 0 0 0 0 0 0 -2.7406 -8.3561 -2.2849 H 0 0 0 0 0 0 -1.8470 -8.5771 -0.7767 H 0 0 0 0 0 0 -2.3123 -4.4348 2.2258 H 0 0 0 0 0 0 -2.0859 -1.9740 2.2205 H 0 0 0 0 0 0 -2.1580 -1.9718 -2.0937 H 0 0 0 0 0 0 -2.3834 -4.4232 -2.1003 H 0 0 0 0 0 0 -2.4394 0.1343 0.9540 H 0 0 0 0 0 0 -2.4915 0.1359 -0.8026 H 0 0 0 0 0 0 3.2556 4.0912 -0.0309 H 0 0 0 0 0 0 -1.3055 6.5763 0.0437 H 0 0 0 0 0 0 -1.3322 9.0484 0.0485 H 0 0 0 0 0 0 0.7979 10.3317 0.0179 H 0 0 0 0 0 0 2.9717 9.1182 -0.0176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC03249913 > 6.95978 > 8.66084e-05 > 1 > ZINC03249913-1699 $$$$ ZINC03252170 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.9360 5.2583 -2.1617 C 0 0 0 0 0 0 5.9585 4.0930 -1.2254 C 0 0 0 0 0 0 4.9341 3.3781 -0.6761 C 0 0 0 0 0 0 5.4858 2.3613 0.1557 C 0 0 0 0 0 0 6.8551 2.4801 0.0930 C 0 0 0 0 0 0 7.1429 3.5458 -0.7561 N 0 0 0 0 0 0 8.4307 4.0098 -1.0960 C 0 0 0 0 0 0 9.0863 3.4936 -2.2315 C 0 0 0 0 0 0 10.3728 3.9575 -2.5706 C 0 0 0 0 0 0 11.0012 4.9360 -1.7744 C 0 0 0 0 0 0 10.3444 5.4511 -0.6388 C 0 0 0 0 0 0 9.0579 4.9878 -0.2988 C 0 0 0 0 0 0 7.9411 1.6823 0.7600 C 0 0 0 0 0 0 4.7779 1.3363 0.9643 C 0 0 0 0 0 0 5.3463 0.4958 1.6615 O 0 0 0 0 0 0 3.4485 1.4407 0.8412 O 0 0 0 0 0 0 2.6063 0.5356 1.5494 C 0 0 0 0 0 0 1.1363 0.8454 1.2518 C 0 0 0 0 0 0 0.2649 0.1256 1.7332 O 0 0 0 0 0 0 0.8988 1.9055 0.4577 N 0 0 0 0 0 0 -0.3270 2.4508 -0.0106 C 0 0 0 0 0 0 -1.5972 2.1097 0.5165 C 0 0 0 0 0 0 -2.7639 2.7080 0.0014 C 0 0 0 0 0 0 -2.6754 3.6524 -1.0367 C 0 0 0 0 0 0 -1.4179 4.0025 -1.5598 C 0 0 0 0 0 0 -0.2492 3.4065 -1.0472 C 0 0 0 0 0 0 -3.7971 4.2265 -1.5295 F 0 0 0 0 0 0 6.4283 6.1237 -1.7176 H 0 0 0 0 0 0 6.4479 5.0184 -3.0938 H 0 0 0 0 0 0 4.9129 5.5440 -2.4056 H 0 0 0 0 0 0 3.8858 3.5661 -0.8527 H 0 0 0 0 0 0 8.5995 2.7427 -2.8367 H 0 0 0 0 0 0 10.8768 3.5618 -3.4405 H 0 0 0 0 0 0 11.9884 5.2911 -2.0345 H 0 0 0 0 0 0 10.8267 6.2004 -0.0279 H 0 0 0 0 0 0 8.5493 5.3776 0.5710 H 0 0 0 0 0 0 7.8635 0.6292 0.4895 H 0 0 0 0 0 0 8.9428 2.0133 0.4895 H 0 0 0 0 0 0 7.8561 1.7526 1.8445 H 0 0 0 0 0 0 2.7729 0.6172 2.6250 H 0 0 0 0 0 0 2.8165 -0.4944 1.2551 H 0 0 0 0 0 0 1.7458 2.3439 0.1263 H 0 0 0 0 0 0 -1.7073 1.3972 1.3198 H 0 0 0 0 0 0 -3.7304 2.4441 0.4041 H 0 0 0 0 0 0 -1.3552 4.7298 -2.3554 H 0 0 0 0 0 0 0.7065 3.6894 -1.4638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03252170 > -1.61819 > 0.000123628 > 1 > ZINC03252170-1700 $$$$ ZINC03252569 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.4581 -0.1322 -5.5668 C 0 0 0 0 0 0 -3.3414 0.5632 -5.0323 O 0 0 0 0 0 0 -3.5763 1.5437 -4.0929 C 0 0 0 0 0 0 -4.8592 1.8883 -3.6017 C 0 0 0 0 0 0 -4.9985 2.8981 -2.6306 C 0 0 0 0 0 0 -3.8663 3.5741 -2.1394 C 0 0 0 0 0 0 -2.5796 3.2487 -2.6272 C 0 0 0 0 0 0 -2.4517 2.2330 -3.5977 C 0 0 0 0 0 0 -1.3871 3.8629 -2.1596 N 0 0 0 0 0 0 -1.2150 5.0754 -1.6049 C 0 0 0 0 0 0 -2.1237 5.8709 -1.3750 O 0 0 0 0 0 0 0.2232 5.4687 -1.2724 C 0 0 0 0 0 0 1.0636 4.3181 -1.3563 O 0 0 0 0 0 0 2.4147 4.4842 -1.1463 C 0 0 0 0 0 0 3.2924 3.3710 -1.1498 C 0 0 0 0 0 0 3.1129 1.9332 -1.3032 C 0 0 0 0 0 0 4.3208 1.2780 -1.2731 C 0 0 0 0 0 0 5.6999 2.3049 -1.0243 S 0 0 0 0 0 0 4.6645 3.7209 -0.9687 C 0 0 0 0 0 0 5.1610 4.9741 -0.7819 N 0 0 0 0 0 0 4.2069 5.8978 -0.7863 C 0 0 0 0 0 0 2.8990 5.7319 -0.9567 N 0 0 0 0 0 0 1.7970 1.3221 -1.4647 C 0 0 0 0 0 0 0.8142 1.4634 -0.4626 C 0 0 0 0 0 0 -0.4433 0.8468 -0.6094 C 0 0 0 0 0 0 -0.7204 0.0784 -1.7560 C 0 0 0 0 0 0 0.2578 -0.0668 -2.7585 C 0 0 0 0 0 0 1.5146 0.5522 -2.6115 C 0 0 0 0 0 0 -4.9971 -0.6769 -4.7905 H 0 0 0 0 0 0 -5.1439 0.5462 -6.0760 H 0 0 0 0 0 0 -4.1111 -0.8607 -6.2995 H 0 0 0 0 0 0 -5.7519 1.3919 -3.9497 H 0 0 0 0 0 0 -5.9784 3.1546 -2.2556 H 0 0 0 0 0 0 -4.0052 4.3330 -1.3833 H 0 0 0 0 0 0 -1.4755 1.9662 -3.9748 H 0 0 0 0 0 0 -0.5288 3.3479 -2.3013 H 0 0 0 0 0 0 0.2562 5.8944 -0.2682 H 0 0 0 0 0 0 0.5370 6.2366 -1.9813 H 0 0 0 0 0 0 4.4770 0.2128 -1.3660 H 0 0 0 0 0 0 4.5370 6.9160 -0.6400 H 0 0 0 0 0 0 1.0246 2.0422 0.4253 H 0 0 0 0 0 0 -1.1954 0.9616 0.1580 H 0 0 0 0 0 0 -1.6870 -0.3916 -1.8719 H 0 0 0 0 0 0 0.0420 -0.6529 -3.6404 H 0 0 0 0 0 0 2.2627 0.4341 -3.3822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03252569 > -38.7889 > 0.000105072 > 1 > ZINC03252569-1701 $$$$ ZINC03254196 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.5628 9.6194 -4.7325 C 0 0 0 0 0 0 -5.0874 9.9314 -3.3284 C 0 0 0 0 0 0 -5.7525 10.9012 -2.5545 C 0 0 0 0 0 0 -5.3021 11.1938 -1.2545 C 0 0 0 0 0 0 -4.1871 10.5191 -0.7150 C 0 0 0 0 0 0 -3.5178 9.5354 -1.4845 C 0 0 0 0 0 0 -3.9708 9.2558 -2.7965 C 0 0 0 0 0 0 -2.3877 8.9011 -0.9029 N 0 0 0 0 0 0 -1.7734 7.7450 -1.2169 C 0 0 0 0 0 0 -2.1117 7.0142 -2.1484 O 0 0 0 0 0 0 -0.5787 7.3298 -0.3334 C 0 0 1 0 0 0 0.3113 7.5555 -0.9251 H 0 0 0 0 0 0 -0.5239 8.1255 0.9746 C 0 0 0 0 0 0 -1.3660 7.7850 2.0576 C 0 0 0 0 0 0 -1.3457 8.5482 3.2407 C 0 0 0 0 0 0 -0.4836 9.6559 3.3492 C 0 0 0 0 0 0 0.3606 9.9984 2.2757 C 0 0 0 0 0 0 0.3407 9.2359 1.0917 C 0 0 0 0 0 0 -0.6798 5.9284 -0.0985 O 0 0 0 0 0 0 0.4183 5.1781 0.0913 C 0 0 0 0 0 0 1.5563 5.6445 0.1197 O 0 0 0 0 0 0 0.0836 3.7336 0.2506 C 0 0 0 0 0 0 -1.0882 3.2234 -0.3520 C 0 0 0 0 0 0 -1.4024 1.8607 -0.2177 C 0 0 0 0 0 0 -0.5312 1.0458 0.5171 C 0 0 0 0 0 0 0.5844 1.5125 1.1013 N 0 0 0 0 0 0 0.8944 2.8214 0.9755 C 0 0 0 0 0 0 2.3283 3.3124 1.8106 Cl 0 0 0 0 0 0 -3.7271 10.8588 0.6941 C 0 0 0 0 0 0 -5.0159 10.2224 -5.4575 H 0 0 0 0 0 0 -5.4026 8.5672 -4.9702 H 0 0 0 0 0 0 -6.6270 9.8297 -4.8420 H 0 0 0 0 0 0 -6.6076 11.4268 -2.9549 H 0 0 0 0 0 0 -5.8214 11.9424 -0.6740 H 0 0 0 0 0 0 -3.4684 8.5291 -3.4169 H 0 0 0 0 0 0 -2.0319 9.3401 -0.0672 H 0 0 0 0 0 0 -2.0330 6.9373 1.9805 H 0 0 0 0 0 0 -1.9889 8.2812 4.0673 H 0 0 0 0 0 0 -0.4636 10.2382 4.2596 H 0 0 0 0 0 0 1.0286 10.8437 2.3631 H 0 0 0 0 0 0 0.9956 9.5058 0.2748 H 0 0 0 0 0 0 -1.7466 3.8589 -0.9278 H 0 0 0 0 0 0 -2.2903 1.4472 -0.6738 H 0 0 0 0 0 0 -0.7365 -0.0072 0.6417 H 0 0 0 0 0 0 -2.7126 11.2580 0.6812 H 0 0 0 0 0 0 -4.3736 11.6067 1.1539 H 0 0 0 0 0 0 -3.7448 9.9709 1.3272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03254196 > 11_R_19_9_13_12 > -22.6324 > 0.000104708 > 1 > 11_R_19_9_13_12 > 11_R_19_9_13_12 > ZINC03254196-1702 $$$$ ZINC03264059 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -9.4056 5.8358 0.4559 C 0 0 0 0 0 0 -8.2955 5.4865 1.2697 O 0 0 0 0 0 0 -7.2705 4.7683 0.6946 C 0 0 0 0 0 0 -6.1973 4.4079 1.5315 C 0 0 0 0 0 0 -5.1059 3.6742 1.0301 C 0 0 0 0 0 0 -5.0696 3.2827 -0.3231 C 0 0 0 0 0 0 -6.1394 3.6493 -1.1720 C 0 0 0 0 0 0 -7.2314 4.3819 -0.6675 C 0 0 0 0 0 0 -3.9264 2.5704 -0.7708 N 0 0 0 0 0 0 -3.8089 1.7174 -1.8034 C 0 0 0 0 0 0 -4.7192 1.4370 -2.5807 O 0 0 0 0 0 0 -2.4453 1.0515 -1.9790 C 0 0 0 0 0 0 -1.4810 1.7213 -1.1677 O 0 0 0 0 0 0 -0.1919 1.2367 -1.1575 C 0 0 0 0 0 0 0.8302 1.9083 -0.4407 C 0 0 0 0 0 0 0.8845 3.1311 0.3498 C 0 0 0 0 0 0 2.1379 3.3207 0.8814 C 0 0 0 0 0 0 3.3038 2.1079 0.4477 S 0 0 0 0 0 0 2.0951 1.2485 -0.4908 C 0 0 0 0 0 0 2.3798 0.0965 -1.1569 N 0 0 0 0 0 0 1.3197 -0.3924 -1.7902 C 0 0 0 0 0 0 0.0832 0.0943 -1.8256 N 0 0 0 0 0 0 -0.2732 4.0039 0.5214 C 0 0 0 0 0 0 -0.8939 4.5988 -0.5971 C 0 0 0 0 0 0 -1.9928 5.4623 -0.4238 C 0 0 0 0 0 0 -2.4702 5.7424 0.8707 C 0 0 0 0 0 0 -1.8518 5.1538 1.9906 C 0 0 0 0 0 0 -0.7546 4.2879 1.8157 C 0 0 0 0 0 0 -9.1065 6.4829 -0.3697 H 0 0 0 0 0 0 -9.9041 4.9501 0.0596 H 0 0 0 0 0 0 -10.1334 6.3825 1.0555 H 0 0 0 0 0 0 -6.2142 4.6989 2.5714 H 0 0 0 0 0 0 -4.2964 3.4150 1.6965 H 0 0 0 0 0 0 -6.1382 3.3841 -2.2188 H 0 0 0 0 0 0 -8.0257 4.6367 -1.3516 H 0 0 0 0 0 0 -3.0869 2.6670 -0.2164 H 0 0 0 0 0 0 -2.1576 1.0948 -3.0306 H 0 0 0 0 0 0 -2.5394 0.0030 -1.6916 H 0 0 0 0 0 0 2.4538 4.1437 1.5065 H 0 0 0 0 0 0 1.4814 -1.3072 -2.3414 H 0 0 0 0 0 0 -0.5252 4.3975 -1.5927 H 0 0 0 0 0 0 -2.4685 5.9120 -1.2835 H 0 0 0 0 0 0 -3.3146 6.4044 1.0028 H 0 0 0 0 0 0 -2.2178 5.3695 2.9841 H 0 0 0 0 0 0 -0.2811 3.8425 2.6789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03264059 > -43.6852 > 8.41979e-05 > 1 > ZINC03264059-1703 $$$$ ZINC03265213 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.6582 2.9739 -0.3022 C 0 0 0 0 0 0 2.3794 3.0763 -1.1407 C 0 0 0 0 0 0 1.3304 2.0778 -0.6940 C 0 0 0 0 0 0 0.2854 2.4610 0.1533 C 0 0 0 0 0 0 -0.6678 1.4996 0.5694 C 0 0 0 0 0 0 -0.5130 0.1624 0.0908 C 0 0 0 0 0 0 -1.4125 -0.8926 0.4041 C 0 0 0 0 0 0 -1.2099 -2.1924 -0.0947 C 0 0 0 0 0 0 -0.1082 -2.4633 -0.9201 C 0 0 0 0 0 0 0.7808 -1.4254 -1.2453 C 0 0 0 0 0 0 0.5965 -0.1173 -0.7585 C 0 0 0 0 0 0 1.4868 0.8215 -1.1312 N 0 0 0 0 0 0 -1.7640 1.9527 1.4852 C 0 0 0 0 0 0 -2.3736 1.2384 2.2799 O 0 0 0 0 0 0 -2.0145 3.2665 1.3524 O 0 0 0 0 0 0 -3.0264 3.8869 2.1404 C 0 0 0 0 0 0 -3.0502 5.3928 1.8588 C 0 0 0 0 0 0 -3.8109 6.1125 2.5006 O 0 0 0 0 0 0 -2.2120 5.8322 0.9054 N 0 0 0 0 0 0 -1.9454 7.1444 0.4392 C 0 0 0 0 0 0 -2.7319 8.2821 0.7422 C 0 0 0 0 0 0 -2.3815 9.5416 0.2164 C 0 0 0 0 0 0 -1.2519 9.6738 -0.6146 C 0 0 0 0 0 0 -0.4715 8.5428 -0.9223 C 0 0 0 0 0 0 -0.8196 7.2841 -0.3978 C 0 0 0 0 0 0 -0.0673 6.1951 -0.6940 F 0 0 0 0 0 0 4.4042 3.6946 -0.6359 H 0 0 0 0 0 0 3.4512 3.1635 0.7511 H 0 0 0 0 0 0 4.0941 1.9774 -0.3822 H 0 0 0 0 0 0 2.6100 2.9003 -2.1923 H 0 0 0 0 0 0 1.9721 4.0861 -1.0815 H 0 0 0 0 0 0 0.2410 3.4864 0.4907 H 0 0 0 0 0 0 -2.2793 -0.7438 1.0268 H 0 0 0 0 0 0 -1.9035 -2.9834 0.1581 H 0 0 0 0 0 0 0.0532 -3.4599 -1.3058 H 0 0 0 0 0 0 1.6276 -1.6208 -1.8843 H 0 0 0 0 0 0 -4.0054 3.4644 1.9079 H 0 0 0 0 0 0 -2.8375 3.7318 3.2044 H 0 0 0 0 0 0 -1.6372 5.1100 0.4936 H 0 0 0 0 0 0 -3.6082 8.2146 1.3691 H 0 0 0 0 0 0 -2.9842 10.4075 0.4517 H 0 0 0 0 0 0 -0.9858 10.6409 -1.0167 H 0 0 0 0 0 0 0.3946 8.6364 -1.5603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 M END > ZINC03265213 > -44.8516 > 0.000140529 > 1 > ZINC03265213-1704 $$$$ ZINC03269003 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.7091 -2.3781 0.3656 C 0 0 0 0 0 0 3.5641 -0.9273 0.0198 C 0 0 0 0 0 0 4.5305 -0.0558 -0.5665 C 0 0 0 0 0 0 5.8581 0.0431 -1.0720 C 0 0 0 0 0 0 6.1357 1.3106 -1.5428 C 0 0 0 0 0 0 4.7651 2.4096 -1.3420 S 0 0 0 0 0 0 3.8549 1.1120 -0.6393 C 0 0 0 0 0 0 2.5755 0.9558 -0.1322 N 0 0 0 0 0 0 2.4021 -0.3357 0.2666 N 0 0 0 0 0 0 1.5224 1.8967 -0.0146 C 0 0 0 0 0 0 0.1791 1.4721 -0.1293 C 0 0 0 0 0 0 -0.8744 2.4010 -0.0160 C 0 0 0 0 0 0 -0.5926 3.7594 0.2180 C 0 0 0 0 0 0 0.7416 4.1889 0.3427 C 0 0 0 0 0 0 1.7965 3.2614 0.2289 C 0 0 0 0 0 0 -1.6034 4.6524 0.3259 F 0 0 0 0 0 0 7.3878 1.8375 -2.1230 C 0 0 0 0 0 0 8.4380 1.2285 -1.9356 O 0 0 0 0 0 0 7.2754 2.9279 -2.9023 N 0 0 0 0 0 0 8.2979 3.6569 -3.5656 C 0 0 0 0 0 0 7.9278 4.4161 -4.6945 C 0 0 0 0 0 0 8.8875 5.1789 -5.3843 C 0 0 0 0 0 0 10.2246 5.1987 -4.9449 C 0 0 0 0 0 0 10.6129 4.4557 -3.8048 C 0 0 0 0 0 0 9.6404 3.6927 -3.1188 C 0 0 0 0 0 0 12.0147 4.4688 -3.2971 C 0 0 0 0 0 0 12.3662 3.9312 -2.2489 O 0 0 0 0 0 0 13.0655 5.1913 -4.1332 C 0 0 0 0 0 0 2.9985 -2.9858 -0.1945 H 0 0 0 0 0 0 4.7112 -2.7401 0.1367 H 0 0 0 0 0 0 3.5287 -2.5460 1.4274 H 0 0 0 0 0 0 6.5532 -0.7840 -1.0824 H 0 0 0 0 0 0 -0.0437 0.4296 -0.3062 H 0 0 0 0 0 0 -1.8994 2.0734 -0.1060 H 0 0 0 0 0 0 0.9508 5.2313 0.5319 H 0 0 0 0 0 0 2.8124 3.6047 0.3474 H 0 0 0 0 0 0 6.3332 3.2401 -3.0687 H 0 0 0 0 0 0 6.9070 4.4131 -5.0481 H 0 0 0 0 0 0 8.5966 5.7517 -6.2531 H 0 0 0 0 0 0 10.9370 5.7972 -5.4934 H 0 0 0 0 0 0 9.9399 3.1381 -2.2399 H 0 0 0 0 0 0 12.8522 6.2590 -4.1703 H 0 0 0 0 0 0 14.0526 5.0530 -3.6925 H 0 0 0 0 0 0 13.0838 4.7932 -5.1471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03269003 > 12.6574 > 8.93248e-05 > 1 > ZINC03269003-1705 $$$$ ZINC03269059 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -10.3877 -5.9861 0.8929 C 0 0 0 0 0 0 -8.9541 -5.4982 0.8467 C 0 0 0 0 0 0 -7.8980 -6.3757 1.1648 C 0 0 0 0 0 0 -6.5655 -5.9214 1.1246 C 0 0 0 0 0 0 -6.2541 -4.5921 0.7709 C 0 0 0 0 0 0 -7.3365 -3.7222 0.4556 C 0 0 0 0 0 0 -8.6717 -4.1640 0.4921 C 0 0 0 0 0 0 -6.7088 -2.1300 0.0502 S 0 0 0 0 0 0 -5.0651 -2.7434 0.3300 C 0 0 0 0 0 0 -4.9846 -4.0316 0.6968 N 0 0 0 0 0 0 -3.8960 -1.8710 0.1615 C 0 0 0 0 0 0 -2.5987 -2.3862 0.3791 C 0 0 0 0 0 0 -1.4626 -1.5692 0.2237 C 0 0 0 0 0 0 -1.5962 -0.2172 -0.1536 C 0 0 0 0 0 0 -2.8934 0.3048 -0.3721 C 0 0 0 0 0 0 -4.0284 -0.5150 -0.2159 C 0 0 0 0 0 0 -0.3987 0.5364 -0.2871 N 0 0 0 0 0 0 -0.1952 1.8164 -0.6435 C 0 0 0 0 0 0 -1.0789 2.6203 -0.9386 O 0 0 0 0 0 0 1.2584 2.2133 -0.6569 C 0 0 0 0 0 0 1.6397 3.5328 -1.0102 C 0 0 0 0 0 0 2.9360 3.9278 -1.0340 N 0 0 0 0 0 0 3.8542 2.9937 -0.7005 C 0 0 0 0 0 0 3.4862 1.6752 -0.3478 C 0 0 0 0 0 0 2.1931 1.2784 -0.3234 N 0 0 0 0 0 0 5.3017 3.4321 -0.7294 C 0 0 0 0 0 0 -10.8159 -5.8058 1.8794 H 0 0 0 0 0 0 -11.0005 -5.4705 0.1527 H 0 0 0 0 0 0 -10.4438 -7.0554 0.6857 H 0 0 0 0 0 0 -8.1048 -7.4001 1.4414 H 0 0 0 0 0 0 -5.7570 -6.5927 1.3674 H 0 0 0 0 0 0 -9.4664 -3.4748 0.2482 H 0 0 0 0 0 0 -2.4697 -3.4193 0.6686 H 0 0 0 0 0 0 -0.4860 -1.9969 0.3983 H 0 0 0 0 0 0 -3.0532 1.3323 -0.6606 H 0 0 0 0 0 0 -4.9994 -0.0781 -0.3919 H 0 0 0 0 0 0 0.4734 0.0634 -0.0923 H 0 0 0 0 0 0 0.9051 4.2795 -1.2762 H 0 0 0 0 0 0 4.2290 0.9360 -0.0851 H 0 0 0 0 0 0 5.6364 3.5512 -1.7599 H 0 0 0 0 0 0 5.4198 4.3871 -0.2166 H 0 0 0 0 0 0 5.9448 2.7007 -0.2399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03269059 > 29.7464 > 0.000101087 > 1 > ZINC03269059-1706 $$$$ ZINC03272050 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.7196 -3.4274 1.9905 C 0 0 0 0 0 0 9.5361 -2.1319 2.0688 C 0 0 0 0 0 0 8.6846 -0.9118 1.9626 C 0 0 0 0 0 0 8.1072 -0.3443 3.0268 N 0 0 0 0 0 0 7.3412 0.7610 2.6843 N 0 0 0 0 0 0 7.3546 0.9903 1.3660 C 0 0 0 0 0 0 8.2948 -0.1543 0.4227 S 0 0 0 0 0 0 6.6314 2.0311 0.7346 N 0 0 0 0 0 0 6.0367 3.1016 1.2870 C 0 0 0 0 0 0 6.1103 3.4138 2.4717 O 0 0 0 0 0 0 5.2517 3.9987 0.3250 C 0 0 0 0 0 0 3.8586 4.4125 0.8648 C 0 0 0 0 0 0 2.7496 4.1974 -0.0858 N 0 0 0 0 0 0 2.0421 3.0348 0.0219 C 0 0 0 0 0 0 2.6687 1.8204 0.4011 C 0 0 0 0 0 0 1.9319 0.6300 0.5510 C 0 0 0 0 0 0 0.5453 0.6273 0.3245 C 0 0 0 0 0 0 -0.0961 1.8181 -0.0578 C 0 0 0 0 0 0 0.6414 3.0082 -0.2143 C 0 0 0 0 0 0 -0.2363 4.4535 -0.7129 S 0 0 0 0 0 0 1.0790 5.4763 -1.2887 C 0 0 0 0 0 0 2.4304 5.2203 -0.9317 C 0 0 0 0 0 0 3.4256 6.0799 -1.4632 C 0 0 0 0 0 0 3.0902 7.1579 -2.3047 C 0 0 0 0 0 0 1.7464 7.4035 -2.6333 C 0 0 0 0 0 0 0.7441 6.5606 -2.1234 C 0 0 0 0 0 0 7.9859 -3.4736 2.7964 H 0 0 0 0 0 0 8.1820 -3.4987 1.0447 H 0 0 0 0 0 0 9.3649 -4.3017 2.0766 H 0 0 0 0 0 0 10.2814 -2.1086 1.2736 H 0 0 0 0 0 0 10.0838 -2.0929 3.0113 H 0 0 0 0 0 0 6.5570 1.9515 -0.2649 H 0 0 0 0 0 0 5.1488 3.5044 -0.6417 H 0 0 0 0 0 0 5.8579 4.8880 0.1536 H 0 0 0 0 0 0 3.8866 5.4634 1.1578 H 0 0 0 0 0 0 3.6355 3.8893 1.7976 H 0 0 0 0 0 0 3.7257 1.7747 0.5924 H 0 0 0 0 0 0 2.4326 -0.2799 0.8493 H 0 0 0 0 0 0 -0.0254 -0.2825 0.4439 H 0 0 0 0 0 0 -1.1613 1.8222 -0.2359 H 0 0 0 0 0 0 4.4679 5.9334 -1.2405 H 0 0 0 0 0 0 3.8670 7.7996 -2.6947 H 0 0 0 0 0 0 1.4839 8.2320 -3.2753 H 0 0 0 0 0 0 -0.2903 6.7402 -2.3766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03272050 > 16.3282 > 8.86058e-05 > 1 > ZINC03272050-1707 $$$$ ZINC03283420 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 8.7527 2.0149 -3.1369 C 0 0 0 0 0 0 8.7296 2.6859 -1.9001 C 0 0 0 0 0 0 7.5106 2.8794 -1.2213 C 0 0 0 0 0 0 6.2997 2.3957 -1.7744 C 0 0 0 0 0 0 6.3330 1.7320 -3.0200 C 0 0 0 0 0 0 7.5527 1.5393 -3.6973 C 0 0 0 0 0 0 5.0268 2.5606 -1.1637 N 0 0 0 0 0 0 4.7042 2.9172 0.0922 C 0 0 0 0 0 0 5.5171 3.1723 0.9768 O 0 0 0 0 0 0 3.2118 2.9957 0.4157 C 0 0 0 0 0 0 2.1106 2.3258 -0.8820 S 0 0 0 0 0 0 0.5504 2.4786 -0.0594 C 0 0 0 0 0 0 0.4147 3.2388 1.0279 N 0 0 0 0 0 0 -0.8928 3.1254 1.4073 N 0 0 0 0 0 0 -1.4581 2.2953 0.5281 C 0 0 0 0 0 0 -0.6094 1.8763 -0.4456 N 0 0 0 0 0 0 -0.9883 0.9987 -1.5710 C 0 0 0 0 0 0 0.0148 -0.0437 -2.0052 C 0 0 0 0 0 0 -0.2673 1.1619 -2.8891 C 0 0 0 0 0 0 -2.8689 1.9373 0.6484 C 0 0 0 0 0 0 -3.8460 2.9562 0.6279 C 0 0 0 0 0 0 -5.2123 2.6352 0.7512 C 0 0 0 0 0 0 -5.6076 1.2918 0.9014 C 0 0 0 0 0 0 -4.6359 0.2724 0.9319 C 0 0 0 0 0 0 -3.2697 0.5917 0.8094 C 0 0 0 0 0 0 -2.3502 -0.4028 0.8395 F 0 0 0 0 0 0 9.6895 1.8678 -3.6551 H 0 0 0 0 0 0 9.6478 3.0565 -1.4682 H 0 0 0 0 0 0 7.5323 3.4079 -0.2803 H 0 0 0 0 0 0 5.4227 1.3592 -3.4664 H 0 0 0 0 0 0 7.5677 1.0260 -4.6477 H 0 0 0 0 0 0 4.2246 2.3362 -1.7340 H 0 0 0 0 0 0 2.9604 4.0404 0.6020 H 0 0 0 0 0 0 3.0381 2.4542 1.3465 H 0 0 0 0 0 0 -2.0498 0.7666 -1.6016 H 0 0 0 0 0 0 0.9695 -0.1047 -1.4901 H 0 0 0 0 0 0 -0.3821 -1.0031 -2.3316 H 0 0 0 0 0 0 -0.8461 0.9820 -3.7930 H 0 0 0 0 0 0 0.4887 1.9338 -2.9926 H 0 0 0 0 0 0 -3.5405 3.9879 0.5235 H 0 0 0 0 0 0 -5.9555 3.4202 0.7364 H 0 0 0 0 0 0 -6.6548 1.0433 0.9995 H 0 0 0 0 0 0 -4.9344 -0.7586 1.0530 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 M END > ZINC03283420 > 29.9637 > 0.000124898 > 1 > ZINC03283420-1708 $$$$ ZINC03287831 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -4.1785 11.0263 -1.4728 C 0 0 0 0 0 0 -3.7159 11.2810 -0.0307 C 0 0 0 0 0 0 -2.3333 11.7672 0.0085 N 0 0 0 0 0 0 -2.0596 13.0979 0.0592 C 0 0 0 0 0 0 -2.9255 13.9725 0.0566 O 0 0 0 0 0 0 -0.5988 13.4534 0.1383 C 0 0 0 0 0 0 -0.2183 14.8069 0.2860 C 0 0 0 0 0 0 1.1368 15.1593 0.4019 C 0 0 0 0 0 0 2.1183 14.1555 0.3822 C 0 0 0 0 0 0 1.7479 12.8055 0.2324 C 0 0 0 0 0 0 0.3858 12.4265 0.0847 C 0 0 0 0 0 0 -0.1059 11.0170 -0.0793 C 0 0 0 0 0 0 -1.3815 10.7687 -0.0800 N 0 0 0 0 0 0 0.8416 9.8627 -0.2703 C 0 0 0 0 0 0 2.0232 10.0037 -0.5785 O 0 0 0 0 0 0 0.2654 8.6555 -0.1202 N 0 0 0 0 0 0 0.8526 7.3785 -0.2155 C 0 0 0 0 0 0 0.0741 6.3130 -0.0310 N 0 0 0 0 0 0 0.7730 5.1032 -0.1482 C 0 0 0 0 0 0 2.1064 5.2970 -0.4248 C 0 0 0 0 0 0 2.5341 6.9820 -0.5487 S 0 0 0 0 0 0 0.0550 3.8455 0.0257 C 0 0 0 0 0 0 -1.2743 3.6472 0.3000 C 0 0 0 0 0 0 -1.6251 2.2680 0.4018 C 0 0 0 0 0 0 -0.5567 1.4322 0.2033 C 0 0 0 0 0 0 0.9065 2.3262 -0.1138 S 0 0 0 0 0 0 -4.1502 11.9437 -2.0620 H 0 0 0 0 0 0 -3.5474 10.2885 -1.9690 H 0 0 0 0 0 0 -5.2026 10.6534 -1.4913 H 0 0 0 0 0 0 -3.7916 10.3579 0.5460 H 0 0 0 0 0 0 -4.3964 11.9819 0.4574 H 0 0 0 0 0 0 -0.9725 15.5816 0.3189 H 0 0 0 0 0 0 1.4207 16.1959 0.5169 H 0 0 0 0 0 0 3.1615 14.4186 0.4847 H 0 0 0 0 0 0 2.5491 12.0848 0.2436 H 0 0 0 0 0 0 -0.7213 8.6639 0.0872 H 0 0 0 0 0 0 2.8663 4.5444 -0.5641 H 0 0 0 0 0 0 -1.9939 4.4426 0.4284 H 0 0 0 0 0 0 -2.6344 1.9450 0.6139 H 0 0 0 0 0 0 -0.5356 0.3518 0.2229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 M END > ZINC03287831 > 35.3463 > 9.09468e-05 > 1 > ZINC03287831-1709 $$$$ ZINC03288419 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.8066 2.6012 -1.3781 C 0 0 0 0 0 0 -4.2880 2.3910 -1.3853 C 0 0 0 0 0 0 -3.7788 1.8167 -2.7268 C 0 0 0 0 0 0 -2.2485 1.5640 -2.8317 C 0 0 2 0 0 0 -1.7431 0.5438 -1.8049 C 0 0 0 0 0 0 -2.1699 -0.6088 -1.7039 O 0 0 0 0 0 0 -0.8101 1.1207 -1.0430 N 0 0 0 0 0 0 -0.6679 2.4161 -1.3605 C 0 0 0 0 0 0 0.0880 3.2234 -0.8267 O 0 0 0 0 0 0 -1.4998 2.7140 -2.3588 N 0 0 0 0 0 0 -0.2620 0.5016 0.1687 C 0 0 0 0 0 0 -0.7807 1.2170 1.3788 C 0 0 0 0 0 0 -2.0824 1.5006 1.5283 N 0 0 0 0 0 0 -2.2837 2.1820 2.7232 C 0 0 0 0 0 0 -3.5155 2.6521 3.2246 C 0 0 0 0 0 0 -3.5919 3.3341 4.4552 C 0 0 0 0 0 0 -2.4245 3.5586 5.2100 C 0 0 0 0 0 0 -1.1807 3.1008 4.7344 C 0 0 0 0 0 0 -1.1161 2.4204 3.5044 C 0 0 0 0 0 0 0.2887 1.7487 2.6826 S 0 0 0 0 0 0 -1.8439 1.1297 -4.2532 C 0 0 0 0 0 0 -2.4086 -0.0373 -4.8217 C 0 0 0 0 0 0 -2.0627 -0.4486 -6.1228 C 0 0 0 0 0 0 -1.1482 0.3053 -6.8798 C 0 0 0 0 0 0 -0.5814 1.4705 -6.3327 C 0 0 0 0 0 0 -0.9268 1.8817 -5.0306 C 0 0 0 0 0 0 -6.1376 3.0044 -0.4205 H 0 0 0 0 0 0 -6.1145 3.3004 -2.1561 H 0 0 0 0 0 0 -6.3363 1.6620 -1.5414 H 0 0 0 0 0 0 -4.0256 1.7200 -0.5661 H 0 0 0 0 0 0 -3.8018 3.3427 -1.1684 H 0 0 0 0 0 0 -4.0714 2.4976 -3.5269 H 0 0 0 0 0 0 -4.3099 0.8850 -2.9269 H 0 0 0 0 0 0 -1.5880 3.6365 -2.7495 H 0 0 0 0 0 0 -0.5160 -0.5567 0.2451 H 0 0 0 0 0 0 0.8261 0.5702 0.1475 H 0 0 0 0 0 0 -4.4073 2.4768 2.6439 H 0 0 0 0 0 0 -4.5473 3.6847 4.8198 H 0 0 0 0 0 0 -2.4846 4.0830 6.1545 H 0 0 0 0 0 0 -0.2774 3.2672 5.3025 H 0 0 0 0 0 0 -3.1084 -0.6360 -4.2551 H 0 0 0 0 0 0 -2.4989 -1.3455 -6.5388 H 0 0 0 0 0 0 -0.8818 -0.0102 -7.8784 H 0 0 0 0 0 0 0.1207 2.0510 -6.9137 H 0 0 0 0 0 0 -0.4709 2.7825 -4.6482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03288419 > 4_S_10_5_21_3 > -19.7306 > 7.70165e-05 > 1 > 4_S_10_5_21_3 > 4_S_10_5_21_3 > ZINC03288419-1710 $$$$ ZINC03288587 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.8341 -0.0925 -0.5995 C 0 0 0 0 0 0 2.1035 1.2885 -0.5731 C 0 0 0 0 0 0 1.2058 2.1474 0.0917 C 0 0 0 0 0 0 0.0953 1.5624 0.7348 C 0 0 0 0 0 0 -0.1724 0.2414 0.7078 N 0 0 0 0 0 0 0.6838 -0.5661 0.0531 C 0 0 0 0 0 0 1.4774 3.6225 0.1572 C 0 0 0 0 0 0 2.6382 4.0256 0.1759 O 0 0 0 0 0 0 0.3972 4.4184 0.1106 N 0 0 0 0 0 0 0.3567 5.8264 0.1822 C 0 0 0 0 0 0 -0.8305 6.4269 0.1147 N 0 0 0 0 0 0 -0.7473 7.8259 0.1989 C 0 0 0 0 0 0 0.5550 8.2512 0.3386 C 0 0 0 0 0 0 1.7040 6.9408 0.3670 S 0 0 0 0 0 0 -1.9683 8.6447 0.1337 C 0 0 0 0 0 0 -1.8830 10.0441 -0.0339 C 0 0 0 0 0 0 -3.0479 10.8324 -0.0916 C 0 0 0 0 0 0 -4.3201 10.2368 0.0172 C 0 0 0 0 0 0 -4.4201 8.8344 0.1895 C 0 0 0 0 0 0 -3.2470 8.0529 0.2440 C 0 0 0 0 0 0 -5.7704 8.1398 0.2952 C 0 0 0 0 0 0 -6.9316 9.0969 0.5981 C 0 0 0 0 0 0 -6.8579 10.3497 -0.2802 C 0 0 0 0 0 0 -5.5561 11.1240 -0.0312 C 0 0 0 0 0 0 2.4987 -0.7769 -1.1058 H 0 0 0 0 0 0 2.9846 1.6806 -1.0615 H 0 0 0 0 0 0 -0.6112 2.1682 1.2837 H 0 0 0 0 0 0 0.4468 -1.6198 0.0523 H 0 0 0 0 0 0 -0.5031 3.9812 0.0157 H 0 0 0 0 0 0 0.9132 9.2636 0.4331 H 0 0 0 0 0 0 -0.9227 10.5270 -0.1256 H 0 0 0 0 0 0 -2.9604 11.9017 -0.2188 H 0 0 0 0 0 0 -3.3319 6.9838 0.3721 H 0 0 0 0 0 0 -5.9541 7.6336 -0.6533 H 0 0 0 0 0 0 -5.7235 7.3624 1.0589 H 0 0 0 0 0 0 -7.8845 8.5844 0.4629 H 0 0 0 0 0 0 -6.8871 9.3972 1.6459 H 0 0 0 0 0 0 -6.9037 10.0493 -1.3280 H 0 0 0 0 0 0 -7.7180 10.9966 -0.1054 H 0 0 0 0 0 0 -5.6219 11.6479 0.9231 H 0 0 0 0 0 0 -5.4285 11.8886 -0.7985 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03288587 > -30.2043 > 5.4018e-05 > 1 > ZINC03288587-1711 $$$$ ZINC03290669 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.5926 -0.5633 -1.1915 C 0 0 0 0 0 0 2.9176 0.7540 -0.8210 C 0 0 0 0 0 0 1.8960 1.6528 -0.4613 C 0 0 0 0 0 0 0.5463 1.2469 -0.4686 C 0 0 0 0 0 0 0.2122 -0.0814 -0.8413 C 0 0 0 0 0 0 1.2467 -0.9772 -1.2023 C 0 0 0 0 0 0 -1.2115 -0.5537 -0.8893 C 0 0 0 0 0 0 -2.0642 0.0635 -1.5234 O 0 0 0 0 0 0 -1.4345 -1.6793 -0.1884 N 0 0 0 0 0 0 -2.6437 -2.4049 -0.0167 C 0 0 0 0 0 0 -3.7392 -2.3216 -0.9100 C 0 0 0 0 0 0 -4.9001 -3.0862 -0.6847 C 0 0 0 0 0 0 -4.9851 -3.9443 0.4317 C 0 0 0 0 0 0 -3.8866 -4.0442 1.3097 C 0 0 0 0 0 0 -2.7236 -3.2822 1.0859 C 0 0 0 0 0 0 -6.1878 -4.7356 0.6818 C 0 0 0 0 0 0 -6.1252 -6.0530 0.8988 N 0 0 0 0 0 0 -7.4204 -6.4736 1.0723 N 0 0 0 0 0 0 -8.1671 -5.3761 0.9617 C 0 0 0 0 0 0 -7.4508 -4.2495 0.7371 N 0 0 0 0 0 0 -7.8839 -2.8651 0.5500 C 0 0 0 0 0 0 -9.1932 -2.5069 1.2713 C 0 0 0 0 0 0 -10.4639 -3.0298 0.5780 C 0 0 0 0 0 0 -10.3875 -4.4896 0.1011 C 0 0 0 0 0 0 -9.6606 -5.4173 1.0847 C 0 0 0 0 0 0 -0.7649 2.5168 0.0876 Br 0 0 0 0 0 0 3.3750 -1.2532 -1.4759 H 0 0 0 0 0 0 3.9487 1.0772 -0.8140 H 0 0 0 0 0 0 2.1453 2.6634 -0.1722 H 0 0 0 0 0 0 1.0089 -1.9858 -1.5106 H 0 0 0 0 0 0 -0.6420 -2.0069 0.3390 H 0 0 0 0 0 0 -3.7088 -1.6853 -1.7823 H 0 0 0 0 0 0 -5.7234 -3.0197 -1.3802 H 0 0 0 0 0 0 -3.9414 -4.7127 2.1576 H 0 0 0 0 0 0 -1.8979 -3.3771 1.7761 H 0 0 0 0 0 0 -7.0956 -2.2137 0.9297 H 0 0 0 0 0 0 -7.9683 -2.6661 -0.5188 H 0 0 0 0 0 0 -9.2701 -1.4213 1.3470 H 0 0 0 0 0 0 -9.1493 -2.8632 2.3017 H 0 0 0 0 0 0 -10.7015 -2.3960 -0.2775 H 0 0 0 0 0 0 -11.3012 -2.9183 1.2686 H 0 0 0 0 0 0 -9.9118 -4.5530 -0.8789 H 0 0 0 0 0 0 -11.4067 -4.8498 -0.0430 H 0 0 0 0 0 0 -9.9755 -6.4440 0.8933 H 0 0 0 0 0 0 -9.9433 -5.2037 2.1155 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03290669 > 39.3539 > 6.76551e-05 > 1 > ZINC03290669-1712 $$$$ ZINC03291488 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 11.0765 -3.8195 -1.0135 C 0 0 0 0 0 0 9.7106 -3.3372 -0.5692 C 0 0 0 0 0 0 8.9022 -4.1541 0.2458 C 0 0 0 0 0 0 7.6308 -3.7105 0.6588 C 0 0 0 0 0 0 7.1533 -2.4379 0.2607 C 0 0 0 0 0 0 7.9658 -1.6270 -0.5626 C 0 0 0 0 0 0 9.2362 -2.0735 -0.9739 C 0 0 0 0 0 0 7.3535 0.0883 -1.1293 Br 0 0 0 0 0 0 5.8838 -1.9109 0.6224 N 0 0 0 0 0 0 4.9568 -2.3611 1.4834 C 0 0 0 0 0 0 5.0616 -3.3910 2.1437 O 0 0 0 0 0 0 3.6985 -1.5057 1.6391 C 0 0 0 0 0 0 3.6327 -0.0415 0.5481 S 0 0 0 0 0 0 2.0990 0.6446 1.0856 C 0 0 0 0 0 0 1.3086 0.1255 2.0361 N 0 0 0 0 0 0 0.2006 0.9642 2.1305 N 0 0 0 0 0 0 0.4118 1.9239 1.2282 C 0 0 0 0 0 0 1.5646 1.7650 0.5722 N 0 0 0 0 0 0 2.0717 2.6038 -0.4428 C 0 0 0 0 0 0 3.3298 3.2278 -0.2945 C 0 0 0 0 0 0 3.8245 4.0696 -1.3094 C 0 0 0 0 0 0 3.0624 4.2957 -2.4720 C 0 0 0 0 0 0 1.8043 3.6800 -2.6202 C 0 0 0 0 0 0 1.3079 2.8365 -1.6072 C 0 0 0 0 0 0 11.5318 -4.4525 -0.2510 H 0 0 0 0 0 0 10.9909 -4.3983 -1.9335 H 0 0 0 0 0 0 11.7482 -2.9802 -1.1968 H 0 0 0 0 0 0 9.2504 -5.1282 0.5592 H 0 0 0 0 0 0 7.0418 -4.3700 1.2774 H 0 0 0 0 0 0 9.8418 -1.4378 -1.6027 H 0 0 0 0 0 0 5.6443 -1.0314 0.1818 H 0 0 0 0 0 0 3.6362 -1.1827 2.6788 H 0 0 0 0 0 0 2.8286 -2.1351 1.4478 H 0 0 0 0 0 0 -0.2748 2.7399 1.0539 H 0 0 0 0 0 0 3.9222 3.0610 0.5939 H 0 0 0 0 0 0 4.7905 4.5406 -1.1963 H 0 0 0 0 0 0 3.4441 4.9406 -3.2510 H 0 0 0 0 0 0 1.2212 3.8528 -3.5134 H 0 0 0 0 0 0 0.3442 2.3640 -1.7339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03291488 > 3.79219 > 6.33457e-05 > 1 > ZINC03291488-1713 $$$$ ZINC03292663 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -8.7638 -5.6052 -2.7124 C 0 0 0 0 0 0 -8.4701 -5.7472 -4.0811 C 0 0 0 0 0 0 -7.6497 -4.8031 -4.7279 C 0 0 0 0 0 0 -7.1102 -3.7085 -4.0155 C 0 0 0 0 0 0 -7.4182 -3.5715 -2.6385 C 0 0 0 0 0 0 -8.2383 -4.5164 -1.9924 C 0 0 0 0 0 0 -6.2346 -2.6975 -4.7691 C 0 0 0 0 0 0 -7.0316 -1.5779 -5.4504 C 0 0 0 0 0 0 -8.2399 -1.0870 -4.9003 C 0 0 0 0 0 0 -8.9391 -0.0424 -5.5347 C 0 0 0 0 0 0 -8.4403 0.5204 -6.7241 C 0 0 0 0 0 0 -7.2425 0.0355 -7.2815 C 0 0 0 0 0 0 -6.5426 -1.0094 -6.6483 C 0 0 0 0 0 0 -5.0807 -2.1388 -3.9070 C 0 0 0 0 0 0 -4.0640 -2.8126 -3.7482 O 0 0 0 0 0 0 -5.2657 -0.9240 -3.3676 N 0 0 0 0 0 0 -4.4078 -0.1982 -2.5192 C 0 0 0 0 0 0 -4.8273 0.9988 -2.1031 N 0 0 0 0 0 0 -3.9009 1.6092 -1.2698 N 0 0 0 0 0 0 -2.8099 0.8561 -1.0809 C 0 0 0 0 0 0 -2.8251 -0.6905 -1.9207 S 0 0 0 0 0 0 -1.6770 1.3025 -0.2187 C 0 0 0 0 0 0 -0.8924 0.3251 0.6300 C 0 0 0 0 0 0 -1.8151 1.3208 1.2865 C 0 0 0 0 0 0 -9.3925 -6.3301 -2.2158 H 0 0 0 0 0 0 -8.8752 -6.5808 -4.6365 H 0 0 0 0 0 0 -7.4382 -4.9220 -5.7811 H 0 0 0 0 0 0 -7.0343 -2.7439 -2.0602 H 0 0 0 0 0 0 -8.4648 -4.4059 -0.9416 H 0 0 0 0 0 0 -5.7453 -3.2582 -5.5674 H 0 0 0 0 0 0 -8.6464 -1.5067 -3.9912 H 0 0 0 0 0 0 -9.8619 0.3258 -5.1095 H 0 0 0 0 0 0 -8.9781 1.3216 -7.2106 H 0 0 0 0 0 0 -6.8603 0.4660 -8.1961 H 0 0 0 0 0 0 -5.6221 -1.3691 -7.0867 H 0 0 0 0 0 0 -6.1277 -0.4597 -3.6115 H 0 0 0 0 0 0 -1.1363 2.1201 -0.6915 H 0 0 0 0 0 0 -1.2027 -0.7181 0.6326 H 0 0 0 0 0 0 0.1786 0.4918 0.7248 H 0 0 0 0 0 0 -2.7462 0.9465 1.7081 H 0 0 0 0 0 0 -1.3646 2.1557 1.8192 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03292663 > 9.0487 > 5.6482e-05 > 1 > ZINC03292663-1714 $$$$ ZINC03292685 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 8.6279 -4.2718 -2.0635 C 0 0 0 0 0 0 8.4699 -3.8669 -0.6077 C 0 0 0 0 0 0 9.3899 -4.3761 0.3314 C 0 0 0 0 0 0 9.2929 -4.0217 1.6868 C 0 0 0 0 0 0 8.2744 -3.1547 2.1159 C 0 0 0 0 0 0 7.3334 -2.6416 1.1924 C 0 0 0 0 0 0 7.4318 -2.9970 -0.1796 C 0 0 0 0 0 0 6.4174 -2.4356 -1.1732 C 0 0 0 0 0 0 6.3034 -1.7377 1.5745 N 0 0 0 0 0 0 5.7682 -1.4782 2.7800 C 0 0 0 0 0 0 6.1166 -2.0109 3.8305 O 0 0 0 0 0 0 4.6392 -0.4472 2.8115 C 0 0 0 0 0 0 4.0969 0.1435 1.1682 S 0 0 0 0 0 0 2.8170 1.2468 1.6771 C 0 0 0 0 0 0 2.4793 1.5117 2.9472 N 0 0 0 0 0 0 1.4168 2.4110 2.8944 N 0 0 0 0 0 0 1.1989 2.6180 1.5947 C 0 0 0 0 0 0 2.0390 1.9268 0.8195 N 0 0 0 0 0 0 2.0673 1.9256 -0.5901 C 0 0 0 0 0 0 3.2154 2.3705 -1.2811 C 0 0 0 0 0 0 3.2329 2.3761 -2.6894 C 0 0 0 0 0 0 2.1038 1.9413 -3.4104 C 0 0 0 0 0 0 0.9556 1.5013 -2.7233 C 0 0 0 0 0 0 0.9353 1.4948 -1.3149 C 0 0 0 0 0 0 7.7697 -4.8588 -2.3916 H 0 0 0 0 0 0 8.7179 -3.3911 -2.6998 H 0 0 0 0 0 0 9.5210 -4.8787 -2.2142 H 0 0 0 0 0 0 10.1817 -5.0411 0.0179 H 0 0 0 0 0 0 10.0040 -4.4101 2.4011 H 0 0 0 0 0 0 8.2417 -2.8902 3.1619 H 0 0 0 0 0 0 6.5860 -1.3681 -1.3162 H 0 0 0 0 0 0 6.4570 -2.9109 -2.1510 H 0 0 0 0 0 0 5.4017 -2.5775 -0.8028 H 0 0 0 0 0 0 5.8468 -1.2488 0.8195 H 0 0 0 0 0 0 4.9707 0.4026 3.4092 H 0 0 0 0 0 0 3.7890 -0.8904 3.3315 H 0 0 0 0 0 0 0.4302 3.2763 1.2161 H 0 0 0 0 0 0 4.0852 2.7079 -0.7353 H 0 0 0 0 0 0 4.1130 2.7153 -3.2169 H 0 0 0 0 0 0 2.1181 1.9458 -4.4913 H 0 0 0 0 0 0 0.0899 1.1675 -3.2775 H 0 0 0 0 0 0 0.0512 1.1515 -0.7966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03292685 > 5.63187 > 6.75409e-05 > 1 > ZINC03292685-1715 $$$$ ZINC03292906 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.5075 -2.1622 -2.7932 C 0 0 0 0 0 0 6.0770 -3.1958 -1.8123 C 0 0 0 0 0 0 7.0535 -4.1523 -2.5207 C 0 0 0 0 0 0 6.6676 -2.5116 -0.5717 C 0 0 0 0 0 0 8.0412 -2.1732 -0.5378 C 0 0 0 0 0 0 8.6086 -1.5648 0.5962 C 0 0 0 0 0 0 7.8067 -1.2783 1.7131 C 0 0 0 0 0 0 6.4361 -1.5890 1.6897 C 0 0 0 0 0 0 5.8541 -2.2018 0.5533 C 0 0 0 0 0 0 4.4552 -2.4397 0.4714 N 0 0 0 0 0 0 3.5550 -2.6240 1.4515 C 0 0 0 0 0 0 3.8281 -2.6945 2.6461 O 0 0 0 0 0 0 2.1054 -2.7794 0.9925 C 0 0 0 0 0 0 1.6439 -1.5795 -0.2977 S 0 0 0 0 0 0 1.7533 -0.1388 0.7112 C 0 0 0 0 0 0 1.0100 0.0756 1.8039 N 0 0 0 0 0 0 1.4251 1.2994 2.3256 N 0 0 0 0 0 0 2.3869 1.7222 1.5031 C 0 0 0 0 0 0 2.6094 0.8720 0.4972 N 0 0 0 0 0 0 3.5600 1.0242 -0.5310 C 0 0 0 0 0 0 4.9341 1.0679 -0.2147 C 0 0 0 0 0 0 5.8884 1.2332 -1.2366 C 0 0 0 0 0 0 5.4712 1.3701 -2.5749 C 0 0 0 0 0 0 4.0994 1.3301 -2.8930 C 0 0 0 0 0 0 3.1436 1.1551 -1.8731 C 0 0 0 0 0 0 5.0551 -2.6441 -3.6602 H 0 0 0 0 0 0 4.7394 -1.5495 -2.3213 H 0 0 0 0 0 0 6.2876 -1.4914 -3.1541 H 0 0 0 0 0 0 5.2552 -3.8321 -1.4833 H 0 0 0 0 0 0 7.4666 -4.8800 -1.8210 H 0 0 0 0 0 0 6.5453 -4.7110 -3.3071 H 0 0 0 0 0 0 7.8828 -3.6259 -2.9923 H 0 0 0 0 0 0 8.6832 -2.3764 -1.3804 H 0 0 0 0 0 0 9.6611 -1.3202 0.6096 H 0 0 0 0 0 0 8.2385 -0.8120 2.5867 H 0 0 0 0 0 0 5.8409 -1.3305 2.5532 H 0 0 0 0 0 0 4.0767 -2.4843 -0.4621 H 0 0 0 0 0 0 1.4379 -2.6708 1.8486 H 0 0 0 0 0 0 1.9652 -3.7896 0.6094 H 0 0 0 0 0 0 2.9206 2.6520 1.6373 H 0 0 0 0 0 0 5.2649 0.9600 0.8088 H 0 0 0 0 0 0 6.9409 1.2498 -0.9914 H 0 0 0 0 0 0 6.2049 1.4989 -3.3581 H 0 0 0 0 0 0 3.7799 1.4323 -3.9202 H 0 0 0 0 0 0 2.0924 1.1265 -2.1238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03292906 > 4.61344 > 0.000138581 > 1 > ZINC03292906-1716 $$$$ ZINC03296402 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -9.4752 7.4114 -6.2408 C 0 0 0 0 0 0 -8.5147 7.2235 -5.2298 C 0 0 0 0 0 0 -8.2871 5.9364 -4.7038 C 0 0 0 0 0 0 -9.0151 4.8214 -5.1808 C 0 0 0 0 0 0 -9.9777 5.0243 -6.1963 C 0 0 0 0 0 0 -10.2067 6.3106 -6.7241 C 0 0 0 0 0 0 -8.7845 3.4762 -4.6298 C 0 0 0 0 0 0 -9.5349 2.3375 -4.8221 C 0 0 0 0 0 0 -8.8987 0.9488 -3.9821 S 0 0 0 0 0 0 -7.6044 1.9738 -3.3794 C 0 0 0 0 0 0 -7.6817 3.2370 -3.7949 N 0 0 0 0 0 0 -6.5362 1.6120 -2.5372 N 0 0 0 0 0 0 -6.2609 0.4136 -2.0012 C 0 0 0 0 0 0 -6.9402 -0.5955 -2.1758 O 0 0 0 0 0 0 -5.0095 0.3300 -1.1223 C 0 0 0 0 0 0 -4.4230 1.6215 -0.9775 O 0 0 0 0 0 0 -3.2827 1.7502 -0.2884 C 0 0 0 0 0 0 -2.6804 0.8285 0.2606 O 0 0 0 0 0 0 -2.7962 3.2077 -0.2345 C 0 0 2 0 0 0 -3.5551 3.7861 0.2931 H 0 0 0 0 0 0 -2.5310 3.8112 -1.6535 C 0 0 0 0 0 0 -1.0629 4.2907 -1.5649 C 0 0 2 0 0 0 -0.5591 4.4915 -2.5112 H 0 0 0 0 0 0 -0.4646 3.1577 -0.7253 C 0 0 0 0 0 0 -1.4168 3.3993 0.4558 C 0 0 1 0 0 0 -1.2211 2.7932 1.3419 H 0 0 0 0 0 0 -1.2118 4.8881 0.6472 C 0 0 0 0 0 0 -1.0052 5.4201 -0.5589 C 0 0 0 0 0 0 -9.6501 8.3981 -6.6450 H 0 0 0 0 0 0 -7.9512 8.0660 -4.8558 H 0 0 0 0 0 0 -7.5479 5.8098 -3.9264 H 0 0 0 0 0 0 -10.5462 4.1936 -6.5851 H 0 0 0 0 0 0 -10.9436 6.4523 -7.5014 H 0 0 0 0 0 0 -10.4336 2.2277 -5.4071 H 0 0 0 0 0 0 -5.8907 2.3490 -2.3006 H 0 0 0 0 0 0 -4.3046 -0.3642 -1.5836 H 0 0 0 0 0 0 -5.2864 -0.0744 -0.1470 H 0 0 0 0 0 0 -3.2136 4.6310 -1.8802 H 0 0 0 0 0 0 -2.6378 3.0675 -2.4454 H 0 0 0 0 0 0 -0.5554 2.1698 -1.1814 H 0 0 0 0 0 0 0.5835 3.3249 -0.4675 H 0 0 0 0 0 0 -1.2644 5.4004 1.5972 H 0 0 0 0 0 0 -0.8511 6.4606 -0.8068 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC03296402 > 19_R_17_25_21_20 > 22_S_28_21_24_23 > 25_S_19_27_24_26 > 30.5756 > 0.000141859 > 1 > 19_R_17_25_21_20 > 22_S_28_21_24_23 > 25_S_19_27_24_26 > 19_R_17_25_21_20 > 22_S_28_21_24_23 > 25_S_19_27_24_26 > ZINC03296402-1717 $$$$ ZINC03296665 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -0.4548 9.2068 4.7081 C 0 0 0 0 0 0 0.9238 9.5595 4.1064 C 0 0 1 0 0 0 0.8048 9.9359 3.0901 H 0 0 0 0 0 0 1.6024 10.6802 4.9321 C 0 0 0 0 0 0 2.8266 10.0142 5.4736 C 0 0 0 0 0 0 3.7644 10.5817 6.3537 C 0 0 0 0 0 0 4.8610 9.7941 6.7599 C 0 0 0 0 0 0 4.9998 8.4702 6.2864 C 0 0 0 0 0 0 4.0469 7.9183 5.4024 C 0 0 0 0 0 0 2.9477 8.7122 4.9970 C 0 0 0 0 0 0 1.8627 8.4053 4.1214 N 0 0 0 0 0 0 1.7575 7.2664 3.3706 C 0 0 0 0 0 0 2.5015 6.2961 3.5212 O 0 0 0 0 0 0 0.6904 7.2642 2.3690 C 0 0 0 0 0 0 0.3498 6.1301 1.7234 C 0 0 0 0 0 0 -0.6811 6.0312 0.7245 C 0 0 0 0 0 0 -1.5513 7.0505 0.2279 C 0 0 0 0 0 0 -2.3922 6.6165 -0.6979 N 0 0 0 0 0 0 -2.0773 5.3131 -0.8183 N 0 0 0 0 0 0 -2.5397 4.7035 -1.4781 H 0 0 0 0 0 0 -1.0640 4.9176 0.0215 C 0 0 0 0 0 0 -0.5702 3.5566 0.0264 C 0 0 0 0 0 0 -1.2335 2.3618 -0.1330 C 0 0 0 0 0 0 -0.2250 1.3439 -0.0742 C 0 0 0 0 0 0 -0.1782 -0.0675 -0.1480 C 0 0 0 0 0 0 1.0517 -0.7560 -0.0469 C 0 0 0 0 0 0 2.2598 -0.0477 0.1295 C 0 0 0 0 0 0 2.2414 1.3586 0.2052 C 0 0 0 0 0 0 1.0086 2.0214 0.1030 C 0 0 0 0 0 0 0.7825 3.3792 0.1493 O 0 0 0 0 0 0 -0.3518 8.8420 5.7311 H 0 0 0 0 0 0 -1.1028 10.0833 4.7358 H 0 0 0 0 0 0 -0.9810 8.4396 4.1416 H 0 0 0 0 0 0 0.9795 11.0523 5.7465 H 0 0 0 0 0 0 1.8913 11.5239 4.3043 H 0 0 0 0 0 0 3.6499 11.5945 6.7115 H 0 0 0 0 0 0 5.5976 10.2036 7.4360 H 0 0 0 0 0 0 5.8422 7.8723 6.6025 H 0 0 0 0 0 0 4.1839 6.9031 5.0628 H 0 0 0 0 0 0 0.1607 8.1653 2.1150 H 0 0 0 0 0 0 0.8890 5.2260 1.9749 H 0 0 0 0 0 0 -1.5976 8.0921 0.5112 H 0 0 0 0 0 0 -2.2931 2.2064 -0.2565 H 0 0 0 0 0 0 -1.0933 -0.6244 -0.2814 H 0 0 0 0 0 0 1.0696 -1.8362 -0.1038 H 0 0 0 0 0 0 3.1967 -0.5825 0.2077 H 0 0 0 0 0 0 3.1494 1.9263 0.3422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 30 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 M END > ZINC03296665 > 2_S_11_4_1_3 > 55.4286 > 9.6164e-05 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC03296665-1718 $$$$ ZINC03296676 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -0.2251 -4.4910 -1.9438 C 0 0 0 0 0 0 -0.7469 -5.0040 -0.5832 C 0 0 2 0 0 0 -0.0072 -4.8186 0.1959 H 0 0 0 0 0 0 -0.9809 -6.5340 -0.6359 C 0 0 0 0 0 0 -2.4520 -6.6652 -0.4034 C 0 0 0 0 0 0 -3.1948 -7.8586 -0.4148 C 0 0 0 0 0 0 -4.5821 -7.7842 -0.1744 C 0 0 0 0 0 0 -5.1955 -6.5351 0.0699 C 0 0 0 0 0 0 -4.4318 -5.3474 0.0774 C 0 0 0 0 0 0 -3.0398 -5.4264 -0.1653 C 0 0 0 0 0 0 -2.0522 -4.3966 -0.2065 N 0 0 0 0 0 0 -2.2715 -3.0847 0.1130 C 0 0 0 0 0 0 -3.3986 -2.6158 0.2785 O 0 0 0 0 0 0 -1.0718 -2.2578 0.2440 C 0 0 0 0 0 0 -1.1604 -0.9126 0.2797 C 0 0 0 0 0 0 -0.0409 -0.0187 0.4116 C 0 0 0 0 0 0 1.3466 -0.3311 0.5531 C 0 0 0 0 0 0 2.1182 0.7407 0.6464 N 0 0 0 0 0 0 1.2441 1.7618 0.5667 N 0 0 0 0 0 0 1.5376 2.7282 0.5882 H 0 0 0 0 0 0 -0.0610 1.3523 0.4338 C 0 0 0 0 0 0 -1.1459 2.3028 0.3109 C 0 0 0 0 0 0 -1.3415 3.5228 0.9160 C 0 0 0 0 0 0 -2.5717 4.0311 0.3824 C 0 0 0 0 0 0 -3.3706 5.1856 0.5513 C 0 0 0 0 0 0 -4.5691 5.3484 -0.1794 C 0 0 0 0 0 0 -4.9932 4.3606 -1.0941 C 0 0 0 0 0 0 -4.2157 3.2014 -1.2822 C 0 0 0 0 0 0 -3.0296 3.0605 -0.5453 C 0 0 0 0 0 0 -2.1373 2.0121 -0.5889 O 0 0 0 0 0 0 -0.0129 -3.4226 -1.9406 H 0 0 0 0 0 0 0.6993 -4.9980 -2.2220 H 0 0 0 0 0 0 -0.9524 -4.6761 -2.7357 H 0 0 0 0 0 0 -0.4361 -7.0523 0.1541 H 0 0 0 0 0 0 -0.7069 -6.9782 -1.5937 H 0 0 0 0 0 0 -2.7177 -8.8094 -0.6029 H 0 0 0 0 0 0 -5.1786 -8.6850 -0.1773 H 0 0 0 0 0 0 -6.2590 -6.4857 0.2530 H 0 0 0 0 0 0 -4.9339 -4.4110 0.2665 H 0 0 0 0 0 0 -0.0957 -2.7025 0.3268 H 0 0 0 0 0 0 -2.1456 -0.4709 0.2034 H 0 0 0 0 0 0 1.8170 -1.3030 0.5886 H 0 0 0 0 0 0 -0.7190 3.9999 1.6555 H 0 0 0 0 0 0 -3.0612 5.9497 1.2482 H 0 0 0 0 0 0 -5.1695 6.2369 -0.0365 H 0 0 0 0 0 0 -5.9130 4.4923 -1.6478 H 0 0 0 0 0 0 -4.5171 2.4288 -1.9731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 30 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 M END > ZINC03296676 > 2_R_11_4_1_3 > 55.3751 > 7.0911e-05 > 1 > 2_R_11_4_1_3 > 2_R_11_4_1_3 > ZINC03296676-1719 $$$$ ZINC03298149 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 5.9063 13.0545 -1.7413 C 0 0 0 0 0 0 5.3681 11.7348 -1.2057 C 0 0 0 0 0 0 4.2297 11.3864 -1.5056 O 0 0 0 0 0 0 6.2028 11.0425 -0.4113 N 0 0 0 0 0 0 6.0040 9.7910 0.2345 C 0 0 0 0 0 0 5.0034 8.8612 -0.1402 C 0 0 0 0 0 0 4.8827 7.6333 0.5383 C 0 0 0 0 0 0 5.7646 7.3130 1.5893 C 0 0 0 0 0 0 6.7637 8.2321 1.9631 C 0 0 0 0 0 0 6.8863 9.4601 1.2856 C 0 0 0 0 0 0 5.6427 6.1230 2.2559 O 0 0 0 0 0 0 6.2768 5.0413 1.7033 C 0 0 0 0 0 0 5.5679 4.0349 1.0114 C 0 0 0 0 0 0 4.1678 3.8358 0.7028 C 0 0 0 0 0 0 3.9658 2.6790 -0.0145 C 0 0 0 0 0 0 5.4348 1.7911 -0.3453 S 0 0 0 0 0 0 6.3923 2.9909 0.5051 C 0 0 0 0 0 0 7.7443 2.8998 0.6409 N 0 0 0 0 0 0 8.2516 3.9222 1.3244 C 0 0 0 0 0 0 7.6147 4.9627 1.8532 N 0 0 0 0 0 0 2.6921 2.1611 -0.5136 C 0 0 0 0 0 0 1.6438 3.0521 -0.8371 C 0 0 0 0 0 0 0.4069 2.5719 -1.3102 C 0 0 0 0 0 0 0.2003 1.1886 -1.4620 C 0 0 0 0 0 0 1.2327 0.2890 -1.1388 C 0 0 0 0 0 0 2.4686 0.7730 -0.6669 C 0 0 0 0 0 0 6.8164 12.8925 -2.3186 H 0 0 0 0 0 0 5.1708 13.5262 -2.3939 H 0 0 0 0 0 0 6.1222 13.7410 -0.9228 H 0 0 0 0 0 0 7.0790 11.4970 -0.2129 H 0 0 0 0 0 0 4.3188 9.0630 -0.9501 H 0 0 0 0 0 0 4.1117 6.9367 0.2447 H 0 0 0 0 0 0 7.4421 7.9853 2.7671 H 0 0 0 0 0 0 7.6639 10.1458 1.5884 H 0 0 0 0 0 0 3.3912 4.5181 1.0148 H 0 0 0 0 0 0 9.3221 3.9051 1.4682 H 0 0 0 0 0 0 1.7867 4.1174 -0.7341 H 0 0 0 0 0 0 -0.3828 3.2663 -1.5580 H 0 0 0 0 0 0 -0.7479 0.8183 -1.8246 H 0 0 0 0 0 0 1.0772 -0.7743 -1.2506 H 0 0 0 0 0 0 3.2425 0.0627 -0.4161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03298149 > -32.0978 > 0.000138141 > 1 > ZINC03298149-1720 $$$$ ZINC03300386 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.5129 1.3020 0.8783 C 0 0 0 0 0 0 -0.8541 1.7805 1.4041 C 0 0 1 0 0 0 -1.0087 3.2997 1.2950 C 0 0 0 0 0 0 -0.2146 4.1146 1.7707 O 0 0 0 0 0 0 -2.0964 3.5740 0.5664 N 0 0 0 0 0 0 -2.6607 2.4482 0.1126 C 0 0 0 0 0 0 -3.6812 2.3558 -0.5641 O 0 0 0 0 0 0 -1.9085 1.4088 0.4796 N 0 0 0 0 0 0 -2.7238 4.8967 0.4769 C 0 0 0 0 0 0 -3.0315 5.4907 1.8235 C 0 0 0 0 0 0 -2.9405 6.8092 2.1881 C 0 0 0 0 0 0 -3.3738 7.0526 3.8590 S 0 0 0 0 0 0 -3.6815 5.3213 4.0062 C 0 0 0 0 0 0 -3.4798 4.6649 2.8593 N 0 0 0 0 0 0 -4.0927 4.7059 5.2683 C 0 0 0 0 0 0 -3.9203 3.3162 5.4552 C 0 0 0 0 0 0 -4.3041 2.7024 6.6632 C 0 0 0 0 0 0 -4.8668 3.4746 7.6969 C 0 0 0 0 0 0 -5.0445 4.8601 7.5203 C 0 0 0 0 0 0 -4.6590 5.4737 6.3117 C 0 0 0 0 0 0 -1.1155 1.3035 2.8445 C 0 0 0 0 0 0 -0.2702 1.7332 3.8952 C 0 0 0 0 0 0 -0.4841 1.3011 5.2179 C 0 0 0 0 0 0 -1.5426 0.4223 5.5094 C 0 0 0 0 0 0 -2.3883 -0.0199 4.4762 C 0 0 0 0 0 0 -2.1774 0.4164 3.1537 C 0 0 0 0 0 0 0.5706 0.2136 0.8667 H 0 0 0 0 0 0 1.3278 1.6666 1.5049 H 0 0 0 0 0 0 0.7026 1.6582 -0.1350 H 0 0 0 0 0 0 -2.1512 0.4565 0.2654 H 0 0 0 0 0 0 -2.0428 5.5483 -0.0713 H 0 0 0 0 0 0 -3.6368 4.8565 -0.1193 H 0 0 0 0 0 0 -2.6287 7.6480 1.5851 H 0 0 0 0 0 0 -3.4827 2.7179 4.6683 H 0 0 0 0 0 0 -4.1632 1.6394 6.7932 H 0 0 0 0 0 0 -5.1619 3.0045 8.6240 H 0 0 0 0 0 0 -5.4778 5.4537 8.3122 H 0 0 0 0 0 0 -4.8083 6.5364 6.1935 H 0 0 0 0 0 0 0.5470 2.4118 3.6939 H 0 0 0 0 0 0 0.1646 1.6475 6.0095 H 0 0 0 0 0 0 -1.7070 0.0919 6.5249 H 0 0 0 0 0 0 -3.2039 -0.6928 4.6986 H 0 0 0 0 0 0 -2.8496 0.0567 2.3894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03300386 > 2_R_8_3_21_1 > -13.7859 > 0.000105828 > 1 > 2_R_8_3_21_1 > 2_R_8_3_21_1 > ZINC03300386-1721 $$$$ ZINC03301267 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.2847 2.5830 -0.5496 C 0 0 0 0 0 0 1.5840 1.4465 -0.9981 C 0 0 0 0 0 0 0.1760 1.4305 -0.9644 C 0 0 0 0 0 0 -0.5304 2.5494 -0.4848 C 0 0 0 0 0 0 0.1670 3.6919 -0.0360 C 0 0 0 0 0 0 1.5784 3.7035 -0.0700 C 0 0 0 0 0 0 -0.5962 4.9062 0.4737 C 0 0 0 0 0 0 -1.0739 4.7023 1.9130 C 0 0 0 0 0 0 -0.5837 5.3850 2.8101 O 0 0 0 0 0 0 -2.0212 3.7654 2.0949 N 0 0 0 0 0 0 -2.6534 3.3425 3.2938 C 0 0 0 0 0 0 -2.7213 4.1348 4.4649 C 0 0 0 0 0 0 -3.3817 3.6525 5.6116 C 0 0 0 0 0 0 -3.9833 2.3763 5.6061 C 0 0 0 0 0 0 -3.9352 1.5962 4.4327 C 0 0 0 0 0 0 -3.2772 2.0770 3.2841 C 0 0 0 0 0 0 -4.6611 1.8601 6.7934 C 0 0 0 0 0 0 -5.9050 1.3746 6.7338 N 0 0 0 0 0 0 -6.2325 1.0037 8.0145 N 0 0 0 0 0 0 -5.1562 1.2796 8.7491 C 0 0 0 0 0 0 -4.1286 1.7995 8.0373 N 0 0 0 0 0 0 -2.7994 2.2377 8.4620 C 0 0 0 0 0 0 -2.2505 1.4979 9.6925 C 0 0 0 0 0 0 -2.8605 1.9514 11.0308 C 0 0 0 0 0 0 -4.3897 2.1126 11.0240 C 0 0 0 0 0 0 -5.1162 1.0215 10.2253 C 0 0 0 0 0 0 -1.8845 2.5216 -0.4388 F 0 0 0 0 0 0 3.3654 2.5956 -0.5721 H 0 0 0 0 0 0 2.1256 0.5868 -1.3654 H 0 0 0 0 0 0 -0.3653 0.5598 -1.3038 H 0 0 0 0 0 0 2.1245 4.5701 0.2755 H 0 0 0 0 0 0 0.0369 5.7930 0.4261 H 0 0 0 0 0 0 -1.4537 5.1032 -0.1705 H 0 0 0 0 0 0 -2.2534 3.2387 1.2625 H 0 0 0 0 0 0 -2.2832 5.1211 4.5026 H 0 0 0 0 0 0 -3.4346 4.2722 6.4941 H 0 0 0 0 0 0 -4.4094 0.6249 4.4180 H 0 0 0 0 0 0 -3.2532 1.4603 2.3971 H 0 0 0 0 0 0 -2.1122 2.0746 7.6308 H 0 0 0 0 0 0 -2.8261 3.3129 8.6414 H 0 0 0 0 0 0 -1.1711 1.6477 9.7434 H 0 0 0 0 0 0 -2.3844 0.4232 9.5595 H 0 0 0 0 0 0 -2.4120 2.8981 11.3356 H 0 0 0 0 0 0 -2.5764 1.2302 11.7986 H 0 0 0 0 0 0 -4.6744 3.0943 10.6420 H 0 0 0 0 0 0 -4.7349 2.0880 12.0582 H 0 0 0 0 0 0 -6.1482 0.9627 10.5740 H 0 0 0 0 0 0 -4.6812 0.0388 10.4076 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC03301267 > 22.0297 > 0.000116902 > 1 > ZINC03301267-1722 $$$$ ZINC03301359 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.5709 9.5793 -2.6238 C 0 0 0 0 0 0 -7.5102 9.7136 -1.1136 C 0 0 0 0 0 0 -6.5374 9.0005 -0.3814 C 0 0 0 0 0 0 -6.4606 9.1157 1.0236 C 0 0 0 0 0 0 -7.3847 9.9512 1.6961 C 0 0 0 0 0 0 -8.3561 10.6634 0.9675 C 0 0 0 0 0 0 -8.4219 10.5494 -0.4327 C 0 0 0 0 0 0 -9.7509 11.5278 -1.3842 Br 0 0 0 0 0 0 -5.4560 8.3523 1.6779 N 0 0 0 0 0 0 -5.0193 8.3901 2.9507 C 0 0 0 0 0 0 -5.4424 9.1572 3.8115 O 0 0 0 0 0 0 -3.9007 7.4095 3.3139 C 0 0 0 0 0 0 -3.7353 6.4529 2.2705 O 0 0 0 0 0 0 -2.7610 5.5309 2.3593 C 0 0 0 0 0 0 -1.9815 5.4690 3.3094 O 0 0 0 0 0 0 -2.7529 4.6127 1.1770 C 0 0 0 0 0 0 -4.0068 4.2725 0.6095 C 0 0 0 0 0 0 -4.0988 3.4017 -0.4891 C 0 0 0 0 0 0 -2.9329 2.8532 -1.0435 C 0 0 0 0 0 0 -1.6730 3.1773 -0.5052 C 0 0 0 0 0 0 -1.5634 4.0601 0.6072 C 0 0 0 0 0 0 -0.2603 4.3627 1.0845 C 0 0 0 0 0 0 0.8841 3.7968 0.4915 C 0 0 0 0 0 0 0.7549 2.9185 -0.5970 C 0 0 0 0 0 0 -0.5229 2.6120 -1.0947 C 0 0 0 0 0 0 -8.5435 9.1934 -2.9305 H 0 0 0 0 0 0 -7.4245 10.5514 -3.0959 H 0 0 0 0 0 0 -6.8041 8.9020 -3.0001 H 0 0 0 0 0 0 -5.8426 8.3633 -0.9089 H 0 0 0 0 0 0 -7.3777 10.0622 2.7696 H 0 0 0 0 0 0 -9.0571 11.3005 1.4859 H 0 0 0 0 0 0 -4.9633 7.6795 1.1095 H 0 0 0 0 0 0 -4.1531 6.9106 4.2514 H 0 0 0 0 0 0 -2.9800 7.9740 3.4722 H 0 0 0 0 0 0 -4.9237 4.6625 1.0280 H 0 0 0 0 0 0 -5.0645 3.1474 -0.9020 H 0 0 0 0 0 0 -3.0105 2.1815 -1.8863 H 0 0 0 0 0 0 -0.0958 5.0351 1.9112 H 0 0 0 0 0 0 1.8645 4.0393 0.8755 H 0 0 0 0 0 0 1.6334 2.4835 -1.0512 H 0 0 0 0 0 0 -0.6149 1.9400 -1.9355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03301359 > 6.47533 > 0.000119293 > 1 > ZINC03301359-1723 $$$$ ZINC03301499 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 0.3324 3.8051 3.2948 C 0 0 0 0 0 0 0.9181 2.9625 4.2588 C 0 0 0 0 0 0 1.9543 2.0817 3.8919 C 0 0 0 0 0 0 2.4127 2.0301 2.5601 C 0 0 0 0 0 0 1.8152 2.8781 1.5937 C 0 0 0 0 0 0 0.7830 3.7664 1.9616 C 0 0 0 0 0 0 2.3470 2.8285 0.1732 C 0 0 2 0 0 0 2.8925 3.7528 -0.0187 H 0 0 0 0 0 0 1.2957 2.6484 -0.8990 C 0 0 0 0 0 0 1.6149 1.6098 -1.6676 C 0 0 0 0 0 0 2.7854 1.0474 -1.2238 N 0 0 0 0 0 0 3.2465 1.6934 -0.0584 N 0 0 0 0 0 0 3.8066 0.9849 1.0041 C 0 0 0 0 0 0 3.4485 1.1343 2.2410 N 0 0 0 0 0 0 5.0868 -0.1678 0.4207 S 0 0 0 0 0 0 5.5826 -0.9500 1.9877 C 0 0 0 0 0 0 6.7438 -1.9302 1.8420 C 0 0 0 0 0 0 6.7121 -2.9922 2.4583 O 0 0 0 0 0 0 7.7452 -1.5481 1.0287 N 0 0 0 0 0 0 8.9497 -2.2259 0.6938 C 0 0 0 0 0 0 9.6400 -1.7746 -0.4628 C 0 0 0 0 0 0 10.8546 -2.3728 -0.8680 C 0 0 0 0 0 0 11.3600 -3.4216 -0.0862 C 0 0 0 0 0 0 10.7044 -3.8614 1.0438 C 0 0 0 0 0 0 9.4963 -3.2855 1.4687 C 0 0 0 0 0 0 11.4096 -4.8725 1.6122 O 0 0 0 0 0 0 12.5357 -5.0631 0.7952 C 0 0 0 0 0 0 12.4950 -4.1429 -0.2655 O 0 0 0 0 0 0 -0.4594 4.4828 3.5793 H 0 0 0 0 0 0 0.5749 2.9914 5.2825 H 0 0 0 0 0 0 2.3989 1.4399 4.6386 H 0 0 0 0 0 0 0.3382 4.4209 1.2270 H 0 0 0 0 0 0 0.4244 3.2790 -0.9954 H 0 0 0 0 0 0 1.0890 1.1718 -2.5047 H 0 0 0 0 0 0 2.9641 0.0567 -1.3258 H 0 0 0 0 0 0 5.8704 -0.1799 2.7039 H 0 0 0 0 0 0 4.7225 -1.4709 2.4105 H 0 0 0 0 0 0 7.5781 -0.6806 0.5428 H 0 0 0 0 0 0 9.2398 -0.9656 -1.0561 H 0 0 0 0 0 0 11.3809 -2.0367 -1.7488 H 0 0 0 0 0 0 9.0258 -3.6560 2.3666 H 0 0 0 0 0 0 13.4426 -4.9082 1.3808 H 0 0 0 0 0 0 12.5312 -6.0793 0.3990 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03301499 > 7_S_12_5_9_8 > 32.9702 > 0.000131448 > 1 > 7_S_12_5_9_8 > 7_S_12_5_9_8 > ZINC03301499-1724 $$$$ ZINC03303722 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.9124 0.5960 3.0491 C 0 0 0 0 0 0 -1.6430 -0.4168 2.2105 C 0 0 0 0 0 0 -2.3685 -1.4673 2.7350 C 0 0 0 0 0 0 -3.1133 -2.4908 1.5394 S 0 0 0 0 0 0 -2.4580 -1.5153 0.2422 C 0 0 0 0 0 0 -1.6852 -0.4296 0.7510 C 0 0 0 0 0 0 -1.1379 0.3836 -0.2748 C 0 0 0 0 0 0 -1.3561 0.1169 -1.5758 N 0 0 0 0 0 0 -2.1015 -0.9375 -1.8876 C 0 0 0 0 0 0 -2.6892 -1.8025 -1.0689 N 0 0 0 0 0 0 -0.1402 1.8040 0.0547 S 0 0 0 0 0 0 0.4164 2.4230 -1.5704 C 0 0 0 0 0 0 1.3334 3.6437 -1.5056 C 0 0 0 0 0 0 1.9403 3.9905 -2.5158 O 0 0 0 0 0 0 1.4128 4.2645 -0.3168 N 0 0 0 0 0 0 2.1933 5.3852 0.0841 C 0 0 0 0 0 0 2.6293 6.3627 -0.8430 C 0 0 0 0 0 0 3.3716 7.4775 -0.4148 C 0 0 0 0 0 0 3.6807 7.6379 0.9466 C 0 0 0 0 0 0 3.2463 6.6826 1.8861 C 0 0 0 0 0 0 2.4992 5.5502 1.4629 C 0 0 0 0 0 0 2.0840 4.6074 2.4373 C 0 0 0 0 0 0 2.4004 4.7918 3.7971 C 0 0 0 0 0 0 3.1371 5.9185 4.2041 C 0 0 0 0 0 0 3.5600 6.8613 3.2496 C 0 0 0 0 0 0 -2.5626 -1.7905 4.1813 C 0 0 0 0 0 0 0.1550 0.5954 2.8265 H 0 0 0 0 0 0 -1.2885 1.6031 2.8670 H 0 0 0 0 0 0 -1.0133 0.4082 4.1177 H 0 0 0 0 0 0 -2.2494 -1.1137 -2.9431 H 0 0 0 0 0 0 0.9419 1.6223 -2.0917 H 0 0 0 0 0 0 -0.4550 2.6767 -2.1743 H 0 0 0 0 0 0 0.8974 3.8002 0.4153 H 0 0 0 0 0 0 2.3959 6.2813 -1.8941 H 0 0 0 0 0 0 3.7000 8.2128 -1.1348 H 0 0 0 0 0 0 4.2502 8.4991 1.2649 H 0 0 0 0 0 0 1.5256 3.7254 2.1652 H 0 0 0 0 0 0 2.0797 4.0651 4.5295 H 0 0 0 0 0 0 3.3808 6.0590 5.2473 H 0 0 0 0 0 0 4.1278 7.7229 3.5697 H 0 0 0 0 0 0 -3.1846 -2.6768 4.3108 H 0 0 0 0 0 0 -1.6062 -1.9833 4.6677 H 0 0 0 0 0 0 -3.0494 -0.9655 4.7015 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03303722 > -38.3543 > 0.000122445 > 1 > ZINC03303722-1725 $$$$ ZINC03305320 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.2528 -3.9747 3.7564 C 0 0 0 0 0 0 -1.3076 -3.7555 2.5663 C 0 0 0 0 0 0 -0.2558 -4.8755 2.5028 C 0 0 0 0 0 0 -2.1147 -3.6255 1.2540 C 0 0 0 0 0 0 -1.2798 -3.2732 -0.0118 C 0 0 1 0 0 0 -0.5971 -4.1059 -0.1884 H 0 0 0 0 0 0 -2.1695 -3.1943 -1.2652 C 0 0 0 0 0 0 -2.3000 -2.1284 -1.8647 O 0 0 0 0 0 0 -2.7498 -4.3462 -1.6335 N 0 0 0 0 0 0 -3.6454 -4.6217 -2.7022 C 0 0 0 0 0 0 -3.8734 -3.7514 -3.7965 C 0 0 0 0 0 0 -4.7736 -4.1154 -4.8172 C 0 0 0 0 0 0 -5.4485 -5.3493 -4.7597 C 0 0 0 0 0 0 -5.2191 -6.2226 -3.6800 C 0 0 0 0 0 0 -4.3203 -5.8620 -2.6581 C 0 0 0 0 0 0 -4.0207 -7.0642 -1.2084 Br 0 0 0 0 0 0 -0.4841 -2.0323 0.1186 N 0 0 0 0 0 0 -0.9079 -0.8481 0.6403 C 0 0 0 0 0 0 -1.9724 -0.5828 1.1984 O 0 0 0 0 0 0 0.1929 0.1243 0.4313 C 0 0 0 0 0 0 0.2929 1.4768 0.7973 C 0 0 0 0 0 0 1.4910 2.1475 0.4501 C 0 0 0 0 0 0 2.5326 1.4679 -0.2374 C 0 0 0 0 0 0 2.3977 0.1034 -0.5921 C 0 0 0 0 0 0 1.1971 -0.5303 -0.2315 C 0 0 0 0 0 0 0.7433 -1.9244 -0.4492 C 0 0 0 0 0 0 1.3920 -2.7957 -1.0295 O 0 0 0 0 0 0 -2.8174 -4.9021 3.6543 H 0 0 0 0 0 0 -1.7013 -4.0237 4.6959 H 0 0 0 0 0 0 -2.9699 -3.1574 3.8447 H 0 0 0 0 0 0 -0.7834 -2.8182 2.7540 H 0 0 0 0 0 0 -0.7115 -5.8397 2.2746 H 0 0 0 0 0 0 0.5045 -4.6761 1.7475 H 0 0 0 0 0 0 0.2659 -4.9761 3.4553 H 0 0 0 0 0 0 -2.9130 -2.8937 1.3872 H 0 0 0 0 0 0 -2.6378 -4.5685 1.0876 H 0 0 0 0 0 0 -2.5861 -5.1304 -1.0191 H 0 0 0 0 0 0 -3.3674 -2.8018 -3.8812 H 0 0 0 0 0 0 -4.9432 -3.4438 -5.6469 H 0 0 0 0 0 0 -6.1386 -5.6264 -5.5439 H 0 0 0 0 0 0 -5.7315 -7.1721 -3.6328 H 0 0 0 0 0 0 -0.5128 1.9759 1.3175 H 0 0 0 0 0 0 1.6133 3.1896 0.7095 H 0 0 0 0 0 0 3.4379 1.9993 -0.4946 H 0 0 0 0 0 0 3.1770 -0.4311 -1.1173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC03305320 > 5_S_17_7_4_6 > 4.4892 > 8.17182e-05 > 1 > 5_S_17_7_4_6 > 5_S_17_7_4_6 > ZINC03305320-1726 $$$$ ZINC03305322 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.0098 1.5001 -1.2751 C 0 0 0 0 0 0 -0.1315 1.1258 -0.0725 C 0 0 0 0 0 0 0.1884 -0.3783 -0.0890 C 0 0 0 0 0 0 -0.8032 1.5742 1.2458 C 0 0 0 0 0 0 0.0465 1.3659 2.5334 C 0 0 2 0 0 0 0.1946 0.2912 2.6502 H 0 0 0 0 0 0 -0.7201 1.8172 3.7892 C 0 0 0 0 0 0 -0.3038 2.7580 4.4631 O 0 0 0 0 0 0 -1.8246 1.1117 4.0747 N 0 0 0 0 0 0 -2.7725 1.2746 5.1213 C 0 0 0 0 0 0 -2.5587 2.0688 6.2748 C 0 0 0 0 0 0 -3.5543 2.1615 7.2671 C 0 0 0 0 0 0 -4.7665 1.4609 7.1221 C 0 0 0 0 0 0 -4.9812 0.6625 5.9829 C 0 0 0 0 0 0 -3.9884 0.5678 4.9892 C 0 0 0 0 0 0 -4.2992 -0.5252 3.4576 Br 0 0 0 0 0 0 1.3726 2.0216 2.4915 N 0 0 0 0 0 0 1.6402 3.2835 2.0554 C 0 0 0 0 0 0 0.8866 4.0946 1.5177 O 0 0 0 0 0 0 3.0763 3.5313 2.3329 C 0 0 0 0 0 0 3.8732 4.6564 2.0640 C 0 0 0 0 0 0 5.2319 4.5880 2.4579 C 0 0 0 0 0 0 5.7474 3.4272 3.0952 C 0 0 0 0 0 0 4.9149 2.3106 3.3520 C 0 0 0 0 0 0 3.5736 2.4127 2.9473 C 0 0 0 0 0 0 2.4579 1.4441 3.0653 C 0 0 0 0 0 0 2.5422 0.3294 3.5822 O 0 0 0 0 0 0 -1.9753 0.9943 -1.2391 H 0 0 0 0 0 0 -1.1985 2.5742 -1.3049 H 0 0 0 0 0 0 -0.5286 1.2303 -2.2158 H 0 0 0 0 0 0 0.8077 1.6662 -0.1931 H 0 0 0 0 0 0 0.6179 -0.6760 -1.0463 H 0 0 0 0 0 0 0.9142 -0.6474 0.6785 H 0 0 0 0 0 0 -0.7075 -0.9795 0.0701 H 0 0 0 0 0 0 -1.1039 2.6200 1.1651 H 0 0 0 0 0 0 -1.7436 1.0297 1.3447 H 0 0 0 0 0 0 -2.0666 0.3950 3.4061 H 0 0 0 0 0 0 -1.6387 2.6125 6.4267 H 0 0 0 0 0 0 -3.3834 2.7720 8.1425 H 0 0 0 0 0 0 -5.5289 1.5335 7.8846 H 0 0 0 0 0 0 -5.9079 0.1200 5.8684 H 0 0 0 0 0 0 3.4603 5.5310 1.5807 H 0 0 0 0 0 0 5.8838 5.4301 2.2733 H 0 0 0 0 0 0 6.7869 3.3968 3.3894 H 0 0 0 0 0 0 5.2867 1.4191 3.8377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC03305322 > 5_R_17_7_4_6 > 4.4892 > 7.15779e-05 > 1 > 5_R_17_7_4_6 > 5_R_17_7_4_6 > ZINC03305322-1727 $$$$ ZINC03305932 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 10.7368 2.7819 -0.4252 C 0 0 0 0 0 0 9.5000 3.4574 -0.2512 O 0 0 0 0 0 0 8.3517 2.7008 -0.1717 C 0 0 0 0 0 0 7.1395 3.3961 -0.0020 C 0 0 0 0 0 0 5.9164 2.7040 0.0890 C 0 0 0 0 0 0 5.8781 1.2940 0.0117 C 0 0 0 0 0 0 7.0942 0.5957 -0.1578 C 0 0 0 0 0 0 8.3186 1.2872 -0.2496 C 0 0 0 0 0 0 4.6037 0.5643 0.1118 C 0 0 0 0 0 0 4.4076 -0.7916 0.2539 C 0 0 0 0 0 0 2.7235 -1.2352 0.3291 S 0 0 0 0 0 0 2.3235 0.4676 0.1627 C 0 0 0 0 0 0 3.3875 1.2628 0.0631 N 0 0 0 0 0 0 1.0413 1.0463 0.1258 N 0 0 0 0 0 0 -0.1694 0.3899 0.2124 C 0 0 0 0 0 0 -0.3639 -0.8176 0.3413 O 0 0 0 0 0 0 -1.1381 1.3044 0.1305 O 0 0 0 0 0 0 -2.4912 0.8838 0.1997 C 0 0 0 0 0 0 -3.4540 2.0501 0.0870 C 0 0 0 0 0 0 -4.5255 2.1736 0.9961 C 0 0 0 0 0 0 -5.4294 3.2484 0.8829 C 0 0 0 0 0 0 -5.2677 4.2004 -0.1424 C 0 0 0 0 0 0 -4.2029 4.0768 -1.0560 C 0 0 0 0 0 0 -3.2991 3.0020 -0.9428 C 0 0 0 0 0 0 10.7539 2.2155 -1.3572 H 0 0 0 0 0 0 11.5430 3.5140 -0.4700 H 0 0 0 0 0 0 10.9460 2.1122 0.4100 H 0 0 0 0 0 0 7.1490 4.4745 0.0594 H 0 0 0 0 0 0 5.0037 3.2663 0.2211 H 0 0 0 0 0 0 7.0998 -0.4810 -0.2255 H 0 0 0 0 0 0 9.2195 0.7082 -0.3807 H 0 0 0 0 0 0 5.1546 -1.5651 0.3247 H 0 0 0 0 0 0 0.9867 2.0457 0.0265 H 0 0 0 0 0 0 -2.6996 0.1791 -0.6067 H 0 0 0 0 0 0 -2.6620 0.3589 1.1409 H 0 0 0 0 0 0 -4.6566 1.4458 1.7839 H 0 0 0 0 0 0 -6.2476 3.3423 1.5825 H 0 0 0 0 0 0 -5.9610 5.0248 -0.2290 H 0 0 0 0 0 0 -4.0794 4.8058 -1.8439 H 0 0 0 0 0 0 -2.4840 2.9091 -1.6461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03305932 > -19.3927 > 6.23542e-05 > 1 > ZINC03305932-1728 $$$$ ZINC03309716 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.8085 -5.6687 -1.0306 C 0 0 0 0 0 0 -5.1987 -4.2566 -1.0449 C 0 0 0 0 0 0 -4.4787 -3.8559 0.2656 C 0 0 2 0 0 0 -3.5946 -2.6286 0.0634 C 0 0 0 0 0 0 -4.0346 -1.5217 -0.2558 O 0 0 0 0 0 0 -2.3126 -2.9727 0.2975 N 0 0 0 0 0 0 -2.2187 -4.2796 0.6031 C 0 0 0 0 0 0 -1.1960 -4.9130 0.8530 O 0 0 0 0 0 0 -3.4447 -4.8090 0.6145 N 0 0 0 0 0 0 -1.1948 -2.1891 0.1126 N 0 0 0 0 0 0 -1.1470 -0.9751 0.5410 C 0 0 0 0 0 0 0.0248 -0.1189 0.3396 C 0 0 0 0 0 0 0.0088 1.2455 0.4164 C 0 0 0 0 0 0 1.2684 1.7152 0.1069 N 0 0 0 0 0 0 2.1033 0.6850 -0.1462 N 0 0 0 0 0 0 1.3875 -0.4203 0.0150 C 0 0 0 0 0 0 2.0770 -1.6936 -0.1760 C 0 0 0 0 0 0 2.9826 -2.0267 -1.1505 C 0 0 0 0 0 0 3.4697 -3.3625 -1.0301 C 0 0 0 0 0 0 2.9373 -4.0261 0.0449 C 0 0 0 0 0 0 1.8347 -3.0154 0.9405 S 0 0 0 0 0 0 1.7255 3.0585 0.0420 C 0 0 0 0 0 0 0.8050 4.1270 -0.0650 C 0 0 0 0 0 0 1.2609 5.4590 -0.1250 C 0 0 0 0 0 0 2.6402 5.7362 -0.0792 C 0 0 0 0 0 0 3.5645 4.6798 0.0239 C 0 0 0 0 0 0 3.1095 3.3479 0.0831 C 0 0 0 0 0 0 -5.4560 -3.6479 1.4400 C 0 0 0 0 0 0 -6.5461 -5.7802 -0.2360 H 0 0 0 0 0 0 -6.3137 -5.8764 -1.9743 H 0 0 0 0 0 0 -5.0467 -6.4365 -0.8957 H 0 0 0 0 0 0 -5.9850 -3.5303 -1.2581 H 0 0 0 0 0 0 -4.5063 -4.1875 -1.8865 H 0 0 0 0 0 0 -3.6164 -5.7821 0.8070 H 0 0 0 0 0 0 -2.0010 -0.5394 1.0614 H 0 0 0 0 0 0 -0.8060 1.9132 0.6495 H 0 0 0 0 0 0 3.3002 -1.3565 -1.9357 H 0 0 0 0 0 0 4.1820 -3.7807 -1.7265 H 0 0 0 0 0 0 3.1179 -5.0400 0.3712 H 0 0 0 0 0 0 -0.2565 3.9410 -0.1145 H 0 0 0 0 0 0 0.5514 6.2695 -0.2100 H 0 0 0 0 0 0 2.9899 6.7577 -0.1263 H 0 0 0 0 0 0 4.6242 4.8877 0.0569 H 0 0 0 0 0 0 3.8294 2.5458 0.1633 H 0 0 0 0 0 0 -6.2434 -2.9421 1.1717 H 0 0 0 0 0 0 -5.9357 -4.5805 1.7360 H 0 0 0 0 0 0 -4.9508 -3.2481 2.3207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03309716 > 3_R_9_4_2_28 > 34.317 > 7.2613e-05 > 1 > 3_R_9_4_2_28 > 3_R_9_4_2_28 > ZINC03309716-1729 $$$$ ZINC03310985 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 6.2204 -0.9979 5.5650 C 0 0 0 0 0 0 6.9435 -0.0651 4.5861 C 0 0 0 0 0 0 6.0520 1.0045 4.0514 C 0 0 0 0 0 0 5.8768 2.1735 4.6771 N 0 0 0 0 0 0 4.9821 2.9993 4.0117 N 0 0 0 0 0 0 4.4966 2.4218 2.9070 C 0 0 0 0 0 0 5.0890 0.7992 2.5930 S 0 0 0 0 0 0 3.5474 3.0201 2.0489 N 0 0 0 0 0 0 3.0025 4.2461 2.0968 C 0 0 0 0 0 0 3.3816 5.1486 2.8409 O 0 0 0 0 0 0 1.9478 4.5247 1.0876 C 0 0 0 0 0 0 1.6245 5.7816 0.6662 C 0 0 0 0 0 0 0.6259 5.5602 -0.3267 C 0 0 0 0 0 0 0.3712 4.2619 -0.4809 N 0 0 0 0 0 0 1.1560 3.6142 0.4066 N 0 0 0 0 0 0 1.0853 2.2068 0.4993 C 0 0 0 0 0 0 0.7880 1.5875 1.7323 C 0 0 0 0 0 0 0.7615 0.1823 1.8269 C 0 0 0 0 0 0 1.0209 -0.6051 0.6880 C 0 0 0 0 0 0 1.2987 0.0117 -0.5479 C 0 0 0 0 0 0 1.3276 1.4169 -0.6432 C 0 0 0 0 0 0 -0.0870 6.5578 -1.1409 C 0 0 0 0 0 0 0.1981 7.9342 -0.9891 C 0 0 0 0 0 0 -0.4775 8.8988 -1.7627 C 0 0 0 0 0 0 -1.4485 8.4975 -2.6990 C 0 0 0 0 0 0 -1.7428 7.1309 -2.8598 C 0 0 0 0 0 0 -1.0659 6.1682 -2.0852 C 0 0 0 0 0 0 5.8347 -0.4408 6.4198 H 0 0 0 0 0 0 5.3789 -1.4981 5.0850 H 0 0 0 0 0 0 6.8952 -1.7653 5.9442 H 0 0 0 0 0 0 7.3448 -0.6367 3.7492 H 0 0 0 0 0 0 7.7947 0.4056 5.0797 H 0 0 0 0 0 0 3.1866 2.4182 1.3270 H 0 0 0 0 0 0 2.0544 6.7087 1.0140 H 0 0 0 0 0 0 0.5777 2.1886 2.6060 H 0 0 0 0 0 0 0.5329 -0.2914 2.7711 H 0 0 0 0 0 0 0.9927 -1.6834 0.7588 H 0 0 0 0 0 0 1.4825 -0.5921 -1.4251 H 0 0 0 0 0 0 1.5331 1.8936 -1.5916 H 0 0 0 0 0 0 0.9387 8.2622 -0.2757 H 0 0 0 0 0 0 -0.2504 9.9475 -1.6364 H 0 0 0 0 0 0 -1.9676 9.2366 -3.2921 H 0 0 0 0 0 0 -2.4883 6.8182 -3.5764 H 0 0 0 0 0 0 -1.3032 5.1223 -2.2183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03310985 > -3.78384 > 8.09635e-05 > 1 > ZINC03310985-1730 $$$$ ZINC03310997 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -4.8397 3.2877 3.3536 C 0 0 0 0 0 0 -5.2073 3.4194 2.0001 C 0 0 0 0 0 0 -4.2542 3.8320 1.0482 C 0 0 0 0 0 0 -2.9309 4.1086 1.4449 C 0 0 0 0 0 0 -2.5665 3.9822 2.8022 C 0 0 0 0 0 0 -3.5192 3.5705 3.7549 C 0 0 0 0 0 0 -2.0155 4.5115 0.5080 O 0 0 0 0 0 0 -0.9597 3.6732 0.2602 C 0 0 0 0 0 0 0.3537 4.1525 0.4260 C 0 0 0 0 0 0 1.4525 3.3132 0.1609 C 0 0 0 0 0 0 1.2408 1.9877 -0.2672 C 0 0 0 0 0 0 -0.0753 1.4921 -0.4273 C 0 0 0 0 0 0 -1.1693 2.3486 -0.1780 C 0 0 0 0 0 0 -0.3263 0.0885 -0.8963 C 0 0 0 0 0 0 -1.2917 -0.1622 -1.6131 O 0 0 0 0 0 0 0.5183 -0.8177 -0.3823 N 0 0 0 0 0 0 0.6018 -2.2054 -0.6411 C 0 0 0 0 0 0 -0.0224 -2.8171 -1.6544 N 0 0 0 0 0 0 0.2537 -4.1767 -1.6889 N 0 0 0 0 0 0 1.0833 -4.5523 -0.7100 C 0 0 0 0 0 0 1.6115 -3.2475 0.3476 S 0 0 0 0 0 0 1.5195 -5.9690 -0.5401 C 0 0 0 0 0 0 0.5635 -7.0093 -0.0027 C 0 0 0 0 0 0 1.7427 -6.5731 0.8299 C 0 0 0 0 0 0 -5.5711 2.9717 4.0836 H 0 0 0 0 0 0 -6.2197 3.2045 1.6905 H 0 0 0 0 0 0 -4.5344 3.9334 0.0098 H 0 0 0 0 0 0 -1.5544 4.2005 3.1094 H 0 0 0 0 0 0 -3.2368 3.4728 4.7930 H 0 0 0 0 0 0 0.5141 5.1708 0.7491 H 0 0 0 0 0 0 2.4577 3.6924 0.2767 H 0 0 0 0 0 0 2.0969 1.3672 -0.4900 H 0 0 0 0 0 0 -2.1777 1.9851 -0.3210 H 0 0 0 0 0 0 1.1710 -0.4567 0.2904 H 0 0 0 0 0 0 2.1890 -6.2619 -1.3465 H 0 0 0 0 0 0 -0.4253 -6.6698 0.3007 H 0 0 0 0 0 0 0.5981 -7.9989 -0.4537 H 0 0 0 0 0 0 2.5672 -7.2744 0.9401 H 0 0 0 0 0 0 1.5331 -5.9599 1.7041 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03310997 > -3.20603 > 9.30365e-05 > 1 > ZINC03310997-1731 $$$$ ZINC03313190 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.1603 6.7477 0.6801 C 0 0 0 0 0 0 -0.8953 7.6620 -0.5176 C 0 0 0 0 0 0 -0.6874 7.1344 -1.8216 C 0 0 0 0 0 0 -0.5128 8.0364 -2.9062 C 0 0 0 0 0 0 -0.3236 7.5995 -4.2445 C 0 0 0 0 0 0 -0.1485 8.5297 -5.2852 C 0 0 0 0 0 0 -0.1609 9.9054 -5.0036 C 0 0 0 0 0 0 -0.3508 10.3398 -3.6800 C 0 0 0 0 0 0 -0.5303 9.4258 -2.6239 C 0 0 0 0 0 0 -0.6970 9.9090 -1.3829 N 0 0 0 0 0 0 -0.8739 9.0654 -0.3529 C 0 0 0 0 0 0 -1.0176 9.7426 0.9504 C 0 0 0 0 0 0 -2.0664 10.6624 1.1697 C 0 0 0 0 0 0 -2.2115 11.3116 2.4118 C 0 0 0 0 0 0 -1.3003 11.0493 3.4522 C 0 0 0 0 0 0 -0.2443 10.1419 3.2456 C 0 0 0 0 0 0 -0.1051 9.4966 2.0006 C 0 0 0 0 0 0 -0.6291 5.6467 -2.0417 C 0 0 0 0 0 0 -1.6543 5.0611 -2.3892 O 0 0 0 0 0 0 0.5603 5.0223 -1.8376 N 0 0 0 0 0 0 1.8355 5.7043 -1.5447 C 0 0 0 0 0 0 2.4857 5.1403 -0.2709 C 0 0 0 0 0 0 2.6484 3.6183 -0.3559 C 0 0 0 0 0 0 1.3098 2.9363 -0.6853 C 0 0 1 0 0 0 0.6283 3.1244 0.1468 H 0 0 0 0 0 0 0.6902 3.5589 -1.9579 C 0 0 0 0 0 0 1.4862 1.4117 -0.8116 C 0 0 0 0 0 0 0.2251 0.7848 -0.9100 O 0 0 0 0 0 0 -0.2222 6.4149 1.1229 H 0 0 0 0 0 0 -1.7382 7.2531 1.4541 H 0 0 0 0 0 0 -1.7426 5.8680 0.4046 H 0 0 0 0 0 0 -0.3236 6.5508 -4.5029 H 0 0 0 0 0 0 -0.0114 8.1871 -6.3024 H 0 0 0 0 0 0 -0.0294 10.6258 -5.7985 H 0 0 0 0 0 0 -0.3633 11.3947 -3.4542 H 0 0 0 0 0 0 -2.7609 10.8680 0.3678 H 0 0 0 0 0 0 -3.0198 12.0124 2.5628 H 0 0 0 0 0 0 -1.4086 11.5475 4.4049 H 0 0 0 0 0 0 0.4607 9.9430 4.0396 H 0 0 0 0 0 0 0.7093 8.8054 1.8418 H 0 0 0 0 0 0 1.7465 6.7852 -1.4400 H 0 0 0 0 0 0 2.5009 5.5520 -2.3954 H 0 0 0 0 0 0 1.8749 5.3946 0.5958 H 0 0 0 0 0 0 3.4566 5.6102 -0.1091 H 0 0 0 0 0 0 3.0448 3.2373 0.5861 H 0 0 0 0 0 0 3.3848 3.3749 -1.1232 H 0 0 0 0 0 0 1.3117 3.3383 -2.8261 H 0 0 0 0 0 0 -0.2693 3.0768 -2.1546 H 0 0 0 0 0 0 2.0018 1.0148 0.0642 H 0 0 0 0 0 0 2.0912 1.1607 -1.6843 H 0 0 0 0 0 0 0.3458 -0.1504 -0.9855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03313190 > 24_S_27_26_23_25 > 19.1582 > 0.000101317 > 1 > 24_S_27_26_23_25 > 24_S_27_26_23_25 > ZINC03313190-1732 $$$$ ZINC03313393 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 -0.1359 1.1504 0.9192 C 0 0 0 0 0 0 1.0301 1.9340 0.9333 C 0 0 0 0 0 0 2.2715 1.3524 0.6188 C 0 0 0 0 0 0 2.3734 -0.0252 0.2978 C 0 0 0 0 0 0 1.1831 -0.8025 0.2611 C 0 0 0 0 0 0 -0.0577 -0.2119 0.5808 C 0 0 0 0 0 0 1.2005 -2.2752 -0.1178 C 0 0 0 0 0 0 2.4436 -2.6732 -0.9182 C 0 0 0 0 0 0 3.7071 -2.1825 -0.2091 C 0 0 0 0 0 0 3.7376 -0.6420 -0.0727 C 0 0 2 0 0 0 4.8530 -0.2157 0.8870 C 0 0 0 0 0 0 4.9162 -0.5478 2.0722 O 0 0 0 0 0 0 5.7290 0.5397 0.2190 N 0 0 0 0 0 0 5.3604 0.6803 -1.0648 C 0 0 0 0 0 0 5.9453 1.3257 -1.9304 O 0 0 0 0 0 0 4.2536 -0.0320 -1.2796 N 0 0 0 0 0 0 6.8136 1.2841 0.8708 C 0 0 0 0 0 0 6.6145 2.7551 0.6760 C 0 0 0 0 0 0 5.4544 3.3536 0.9782 N 0 0 0 0 0 0 5.5332 4.7106 0.6846 C 0 0 0 0 0 0 4.5130 5.6687 0.8612 C 0 0 0 0 0 0 4.7141 7.0220 0.5244 C 0 0 0 0 0 0 5.9521 7.4413 0.0005 C 0 0 0 0 0 0 6.9892 6.5073 -0.1861 C 0 0 0 0 0 0 6.7776 5.1585 0.1541 C 0 0 0 0 0 0 7.8866 3.7972 0.0263 S 0 0 0 0 0 0 -1.0901 1.5948 1.1622 H 0 0 0 0 0 0 0.9747 2.9831 1.1853 H 0 0 0 0 0 0 3.1477 1.9845 0.6326 H 0 0 0 0 0 0 -0.9611 -0.8045 0.5645 H 0 0 0 0 0 0 1.1498 -2.8581 0.8029 H 0 0 0 0 0 0 0.3034 -2.5176 -0.6893 H 0 0 0 0 0 0 2.3933 -2.2391 -1.9175 H 0 0 0 0 0 0 2.4727 -3.7554 -1.0484 H 0 0 0 0 0 0 4.5999 -2.5458 -0.7201 H 0 0 0 0 0 0 3.7300 -2.6352 0.7845 H 0 0 0 0 0 0 3.7555 -0.0276 -2.1538 H 0 0 0 0 0 0 6.8758 1.0769 1.9403 H 0 0 0 0 0 0 7.7660 0.9879 0.4302 H 0 0 0 0 0 0 3.5668 5.3440 1.2640 H 0 0 0 0 0 0 3.9174 7.7383 0.6684 H 0 0 0 0 0 0 6.1047 8.4807 -0.2585 H 0 0 0 0 0 0 7.9431 6.8150 -0.5883 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 M END > ZINC03313393 > 10_R_16_11_4_9 > -16.8204 > 7.37009e-05 > 1 > 10_R_16_11_4_9 > 10_R_16_11_4_9 > ZINC03313393-1733 $$$$ ZINC03314416 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -6.1288 3.2326 -3.6925 C 0 0 0 0 0 0 -7.2542 2.8324 -2.7178 C 0 0 2 0 0 0 -7.1010 3.5319 -1.3655 C 0 0 0 0 0 0 -7.0921 4.7558 -1.2142 O 0 0 0 0 0 0 -6.9646 2.6066 -0.4102 N 0 0 0 0 0 0 -6.9235 1.3769 -0.9391 C 0 0 0 0 0 0 -6.7676 0.3197 -0.3341 O 0 0 0 0 0 0 -7.0569 1.4694 -2.2634 N 0 0 0 0 0 0 -6.5631 2.9107 0.9650 C 0 0 0 0 0 0 -5.2045 3.5509 1.0358 C 0 0 0 0 0 0 -4.8067 4.5537 1.8810 C 0 0 0 0 0 0 -3.1454 5.0076 1.6147 S 0 0 0 0 0 0 -3.0390 3.7871 0.3434 C 0 0 0 0 0 0 -4.1858 3.1186 0.1796 N 0 0 0 0 0 0 -1.8121 3.5570 -0.4242 C 0 0 0 0 0 0 -1.7224 2.4357 -1.2805 C 0 0 0 0 0 0 -0.5538 2.1957 -2.0295 C 0 0 0 0 0 0 0.5388 3.0774 -1.9307 C 0 0 0 0 0 0 0.4605 4.1981 -1.0826 C 0 0 0 0 0 0 -0.7085 4.4372 -0.3331 C 0 0 0 0 0 0 -8.6526 3.0816 -3.3099 C 0 0 0 0 0 0 -9.0246 4.3829 -3.7189 C 0 0 0 0 0 0 -10.2948 4.6358 -4.2715 C 0 0 0 0 0 0 -11.2280 3.5840 -4.4338 C 0 0 0 0 0 0 -10.8582 2.2869 -4.0324 C 0 0 0 0 0 0 -9.5889 2.0329 -3.4786 C 0 0 0 0 0 0 -12.4900 3.7383 -4.9637 O 0 0 0 0 0 0 -12.8924 5.0395 -5.3652 C 0 0 0 0 0 0 -6.1856 2.6596 -4.6179 H 0 0 0 0 0 0 -6.1839 4.2894 -3.9555 H 0 0 0 0 0 0 -5.1426 3.0656 -3.2555 H 0 0 0 0 0 0 -7.0371 0.6720 -2.8763 H 0 0 0 0 0 0 -6.5801 2.0105 1.5815 H 0 0 0 0 0 0 -7.3137 3.5750 1.3949 H 0 0 0 0 0 0 -5.3904 5.0626 2.6329 H 0 0 0 0 0 0 -2.5546 1.7509 -1.3611 H 0 0 0 0 0 0 -0.4967 1.3337 -2.6783 H 0 0 0 0 0 0 1.4358 2.8941 -2.5046 H 0 0 0 0 0 0 1.2980 4.8765 -1.0067 H 0 0 0 0 0 0 -0.7452 5.3061 0.3066 H 0 0 0 0 0 0 -8.3351 5.2071 -3.6005 H 0 0 0 0 0 0 -10.5282 5.6486 -4.5614 H 0 0 0 0 0 0 -11.5619 1.4760 -4.1523 H 0 0 0 0 0 0 -9.3577 1.0192 -3.1884 H 0 0 0 0 0 0 -12.8905 5.7345 -4.5244 H 0 0 0 0 0 0 -12.2516 5.4280 -6.1578 H 0 0 0 0 0 0 -13.9094 4.9972 -5.7551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03314416 > 2_S_8_3_21_1 > -12.6825 > 9.43916e-05 > 1 > 2_S_8_3_21_1 > 2_S_8_3_21_1 > ZINC03314416-1734 $$$$ ZINC03316389 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -2.0416 7.1567 0.2301 C 0 0 0 0 0 0 -1.6655 5.7457 0.1613 N 0 0 0 0 0 0 -0.3562 5.4014 0.0724 C 0 0 0 0 0 0 0.5597 6.2232 0.0613 O 0 0 0 0 0 0 -0.0846 3.9249 -0.0342 C 0 0 0 0 0 0 1.2431 3.4715 -0.2075 C 0 0 0 0 0 0 1.5162 2.1006 -0.3496 C 0 0 0 0 0 0 0.4587 1.1773 -0.3306 C 0 0 0 0 0 0 -0.8661 1.6207 -0.1558 C 0 0 0 0 0 0 -1.1656 2.9995 0.0181 C 0 0 0 0 0 0 -2.5435 3.5674 0.2102 C 0 0 0 0 0 0 -2.7182 4.8552 0.2442 N 0 0 0 0 0 0 -3.7483 2.6827 0.3900 C 0 0 0 0 0 0 -3.6724 1.4904 0.6797 O 0 0 0 0 0 0 -4.9219 3.3271 0.2527 N 0 0 0 0 0 0 -6.2290 2.8092 0.3412 C 0 0 0 0 0 0 -7.2507 3.6472 0.1748 N 0 0 0 0 0 0 -8.5014 3.0186 0.2793 C 0 0 0 0 0 0 -8.3761 1.6706 0.5315 C 0 0 0 0 0 0 -6.7170 1.1478 0.6439 S 0 0 0 0 0 0 -9.7369 3.8021 0.1186 C 0 0 0 0 0 0 -10.9844 3.1518 -0.0222 C 0 0 0 0 0 0 -12.1713 3.8965 -0.1707 C 0 0 0 0 0 0 -12.1248 5.3030 -0.1787 C 0 0 0 0 0 0 -10.8898 5.9628 -0.0386 C 0 0 0 0 0 0 -9.7042 5.2162 0.1092 C 0 0 0 0 0 0 -1.6706 7.6951 -0.6436 H 0 0 0 0 0 0 -3.1228 7.2953 0.2706 H 0 0 0 0 0 0 -1.6122 7.6226 1.1184 H 0 0 0 0 0 0 2.0584 4.1815 -0.2399 H 0 0 0 0 0 0 2.5334 1.7605 -0.4840 H 0 0 0 0 0 0 0.6609 0.1227 -0.4530 H 0 0 0 0 0 0 -1.6309 0.8615 -0.1686 H 0 0 0 0 0 0 -4.8595 4.3150 0.0601 H 0 0 0 0 0 0 -9.1624 0.9457 0.6649 H 0 0 0 0 0 0 -11.0420 2.0743 -0.0241 H 0 0 0 0 0 0 -13.1182 3.3877 -0.2797 H 0 0 0 0 0 0 -13.0345 5.8749 -0.2926 H 0 0 0 0 0 0 -10.8497 7.0424 -0.0437 H 0 0 0 0 0 0 -8.7645 5.7376 0.2185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC03316389 > 35.6414 > 9.56983e-05 > 1 > ZINC03316389-1735 $$$$ ZINC03318225 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.0715 2.2029 -6.0968 C 0 0 0 0 0 0 -3.0609 2.1492 -4.9691 C 0 0 0 0 0 0 -1.6838 2.2604 -5.2472 C 0 0 0 0 0 0 -0.7404 2.2083 -4.2026 C 0 0 0 0 0 0 -1.1685 2.0422 -2.8632 C 0 0 0 0 0 0 -2.5497 1.9290 -2.5907 C 0 0 0 0 0 0 -3.4900 1.9816 -3.6372 C 0 0 0 0 0 0 -3.1568 1.7025 -0.7960 Br 0 0 0 0 0 0 -0.2963 1.9778 -1.7445 N 0 0 0 0 0 0 1.0407 2.0533 -1.6565 C 0 0 0 0 0 0 1.7989 2.2032 -2.6110 O 0 0 0 0 0 0 1.6157 1.9395 -0.2456 C 0 0 0 0 0 0 0.5450 1.7668 0.6850 O 0 0 0 0 0 0 0.8668 1.6453 2.0160 C 0 0 0 0 0 0 -0.1363 1.4745 2.9783 C 0 0 0 0 0 0 -1.5594 1.3764 3.0375 C 0 0 0 0 0 0 -1.9750 1.2214 4.2711 N 0 0 0 0 0 0 -0.8564 1.2009 5.0581 N 0 0 0 0 0 0 0.3126 1.3599 4.3095 C 0 0 0 0 0 0 1.6077 1.4070 4.7187 N 0 0 0 0 0 0 2.4389 1.5765 3.6985 C 0 0 0 0 0 0 2.1545 1.6926 2.4055 N 0 0 0 0 0 0 -1.0010 1.0456 6.4654 C 0 0 0 0 0 0 -0.0041 0.4025 7.2358 C 0 0 0 0 0 0 -0.1606 0.2501 8.6276 C 0 0 0 0 0 0 -1.3176 0.7351 9.2654 C 0 0 0 0 0 0 -2.3196 1.3713 8.5091 C 0 0 0 0 0 0 -2.1628 1.5240 7.1175 C 0 0 0 0 0 0 -3.7260 2.8578 -6.8974 H 0 0 0 0 0 0 -4.2265 1.2066 -6.5116 H 0 0 0 0 0 0 -5.0317 2.5817 -5.7452 H 0 0 0 0 0 0 -1.3407 2.3861 -6.2645 H 0 0 0 0 0 0 0.3043 2.2977 -4.4582 H 0 0 0 0 0 0 -4.5418 1.8916 -3.4087 H 0 0 0 0 0 0 -0.7540 1.8540 -0.8515 H 0 0 0 0 0 0 2.2997 1.0901 -0.2112 H 0 0 0 0 0 0 2.1814 2.8454 -0.0218 H 0 0 0 0 0 0 -2.2768 1.4186 2.2298 H 0 0 0 0 0 0 3.4877 1.6229 3.9525 H 0 0 0 0 0 0 0.8889 0.0156 6.7679 H 0 0 0 0 0 0 0.6092 -0.2413 9.2048 H 0 0 0 0 0 0 -1.4373 0.6175 10.3330 H 0 0 0 0 0 0 -3.2104 1.7427 8.9945 H 0 0 0 0 0 0 -2.9407 2.0149 6.5506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03318225 > -92.5371 > 0.000190367 > 1 > ZINC03318225-1736 $$$$ ZINC03322455 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.3400 -0.9891 2.0170 C 0 0 0 0 0 0 1.7735 -0.1406 0.8973 C 0 0 0 0 0 0 1.5371 -0.7078 -0.3705 C 0 0 0 0 0 0 1.0123 0.0810 -1.4119 C 0 0 0 0 0 0 0.7176 1.4445 -1.1999 C 0 0 0 0 0 0 0.9458 2.0109 0.0789 C 0 0 0 0 0 0 1.4812 1.2201 1.1168 C 0 0 0 0 0 0 0.6794 3.4274 0.3616 C 0 0 0 0 0 0 -0.5784 3.9152 0.3456 C 0 0 0 0 0 0 -1.0010 5.6136 0.6376 S 0 0 0 0 0 0 0.5824 6.3209 0.9219 C 0 0 0 0 0 0 0.8130 7.6015 1.2183 N 0 0 0 0 0 0 2.1830 7.7037 1.3604 N 0 0 0 0 0 0 2.6554 6.4765 1.1304 C 0 0 0 0 0 0 1.6961 5.5708 0.8567 N 0 0 0 0 0 0 1.8014 4.2103 0.5861 N 0 0 0 0 0 0 4.1088 6.1237 1.1992 C 0 0 0 0 0 0 4.6144 5.8304 2.6276 C 0 0 1 0 0 0 4.4247 6.7274 3.2201 H 0 0 0 0 0 0 3.8715 4.6744 3.3256 C 0 0 0 0 0 0 6.1188 5.5926 2.6267 C 0 0 0 0 0 0 6.6676 4.4411 2.0187 C 0 0 0 0 0 0 8.0605 4.2331 2.0179 C 0 0 0 0 0 0 8.9142 5.1744 2.6236 C 0 0 0 0 0 0 8.3737 6.3241 3.2302 C 0 0 0 0 0 0 6.9809 6.5327 3.2316 C 0 0 0 0 0 0 0.1764 2.2725 -2.3534 C 0 0 0 0 0 0 3.4297 -0.9716 1.9890 H 0 0 0 0 0 0 2.0144 -0.6199 2.9900 H 0 0 0 0 0 0 2.0103 -2.0244 1.9246 H 0 0 0 0 0 0 1.7578 -1.7502 -0.5512 H 0 0 0 0 0 0 0.8407 -0.3690 -2.3791 H 0 0 0 0 0 0 1.6553 1.6602 2.0884 H 0 0 0 0 0 0 -1.4144 3.2595 0.1491 H 0 0 0 0 0 0 2.7243 3.8036 0.5626 H 0 0 0 0 0 0 4.3084 5.2817 0.5374 H 0 0 0 0 0 0 4.6703 6.9632 0.7869 H 0 0 0 0 0 0 3.9727 3.7349 2.7831 H 0 0 0 0 0 0 4.2640 4.5180 4.3311 H 0 0 0 0 0 0 2.8069 4.8856 3.4297 H 0 0 0 0 0 0 6.0265 3.7094 1.5502 H 0 0 0 0 0 0 8.4754 3.3505 1.5528 H 0 0 0 0 0 0 9.9828 5.0152 2.6233 H 0 0 0 0 0 0 9.0280 7.0475 3.6951 H 0 0 0 0 0 0 6.5807 7.4207 3.7001 H 0 0 0 0 0 0 -0.8879 2.4640 -2.2161 H 0 0 0 0 0 0 0.6937 3.2300 -2.4212 H 0 0 0 0 0 0 0.3064 1.7585 -3.3059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03322455 > 18_R_21_17_20_19 > 18.4575 > 9.61541e-05 > 1 > 18_R_21_17_20_19 > 18_R_21_17_20_19 > ZINC03322455-1737 $$$$ ZINC03328129 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.9000 9.7343 1.5472 C 0 0 0 0 0 0 -2.1177 9.2495 2.8514 C 0 0 0 0 0 0 -1.5338 8.0341 3.2588 C 0 0 0 0 0 0 -0.7307 7.2994 2.3620 C 0 0 0 0 0 0 -0.5130 7.7886 1.0561 C 0 0 0 0 0 0 -1.0968 9.0043 0.6499 C 0 0 0 0 0 0 -0.1124 5.9854 2.7935 C 0 0 0 0 0 0 -0.5762 4.8940 1.9455 N 0 0 0 0 0 0 -0.1120 3.6207 1.9714 C 0 0 0 0 0 0 1.0254 3.0672 3.0671 S 0 0 0 0 0 0 -0.8039 2.8473 1.0795 N 0 0 0 0 0 0 -0.8730 1.3819 1.1693 C 0 0 0 0 0 0 0.0896 0.7282 0.1595 C 0 0 0 0 0 0 -0.1398 1.2417 -1.2044 N 0 0 0 0 0 0 -0.2040 2.7101 -1.3171 C 0 0 0 0 0 0 -1.1585 3.3174 -0.2700 C 0 0 0 0 0 0 -1.0017 0.2618 -2.3475 S 0 0 0 0 0 0 -0.8831 0.9155 -3.6592 O 0 0 0 0 0 0 -0.5574 -1.1266 -2.1570 O 0 0 0 0 0 0 -2.7038 0.3921 -1.8017 C 0 0 0 0 0 0 -3.2090 -0.5300 -0.8641 C 0 0 0 0 0 0 -4.5443 -0.4194 -0.4264 C 0 0 0 0 0 0 -5.3682 0.6068 -0.9330 C 0 0 0 0 0 0 -4.8622 1.5206 -1.8803 C 0 0 0 0 0 0 -3.5269 1.4120 -2.3188 C 0 0 0 0 0 0 -2.3460 10.6683 1.2366 H 0 0 0 0 0 0 -2.7318 9.8115 3.5404 H 0 0 0 0 0 0 -1.7071 7.6703 4.2617 H 0 0 0 0 0 0 0.1089 7.2379 0.3648 H 0 0 0 0 0 0 -0.9253 9.3801 -0.3487 H 0 0 0 0 0 0 -0.3617 5.7747 3.8348 H 0 0 0 0 0 0 0.9737 6.0757 2.7327 H 0 0 0 0 0 0 -1.3300 5.1034 1.3115 H 0 0 0 0 0 0 -1.8971 1.0776 0.9569 H 0 0 0 0 0 0 -0.6726 1.0143 2.1763 H 0 0 0 0 0 0 -0.0132 -0.3574 0.1792 H 0 0 0 0 0 0 1.1226 0.9381 0.4409 H 0 0 0 0 0 0 0.8019 3.1082 -1.1771 H 0 0 0 0 0 0 -0.5051 2.9997 -2.3245 H 0 0 0 0 0 0 -1.1396 4.4024 -0.3721 H 0 0 0 0 0 0 -2.1853 3.0183 -0.4797 H 0 0 0 0 0 0 -2.5668 -1.3137 -0.4882 H 0 0 0 0 0 0 -4.9370 -1.1240 0.2929 H 0 0 0 0 0 0 -6.3936 0.6877 -0.6002 H 0 0 0 0 0 0 -5.4990 2.2997 -2.2745 H 0 0 0 0 0 0 -3.1266 2.1010 -3.0485 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03328129 > 8.92518 > 8.16765e-05 > 1 > ZINC03328129-1738 $$$$ ZINC03329395 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.5545 1.3868 -1.0417 C 0 0 0 0 0 0 -1.4891 2.1351 -1.7888 C 0 0 0 0 0 0 -1.6786 2.6247 -3.1189 C 0 0 0 0 0 0 -0.5858 3.2782 -3.6222 C 0 0 0 0 0 0 0.7204 3.3109 -2.4756 S 0 0 0 0 0 0 -0.2357 2.4354 -1.2965 C 0 0 0 0 0 0 0.3695 2.1231 0.0062 C 0 0 0 0 0 0 -0.1713 1.3965 0.8400 O 0 0 0 0 0 0 1.5532 2.7229 0.1955 O 0 0 0 0 0 0 2.2752 2.5090 1.4043 C 0 0 0 0 0 0 3.4457 3.4924 1.4910 C 0 0 0 0 0 0 4.2743 3.3605 2.3890 O 0 0 0 0 0 0 3.4749 4.4662 0.5649 N 0 0 0 0 0 0 4.3533 5.5751 0.4232 C 0 0 0 0 0 0 5.6693 5.5728 0.9464 C 0 0 0 0 0 0 6.5179 6.6769 0.7489 C 0 0 0 0 0 0 6.0639 7.7887 0.0193 C 0 0 0 0 0 0 4.7612 7.7917 -0.5117 C 0 0 0 0 0 0 3.8924 6.6955 -0.3191 C 0 0 0 0 0 0 2.5345 6.7550 -0.8954 C 0 0 0 0 0 0 2.3552 6.9079 -2.2877 C 0 0 0 0 0 0 1.0635 6.9640 -2.8469 C 0 0 0 0 0 0 -0.0681 6.8657 -2.0159 C 0 0 0 0 0 0 0.0958 6.7184 -0.6262 C 0 0 0 0 0 0 1.3893 6.6698 -0.0716 C 0 0 0 0 0 0 -2.8064 1.8869 -0.1061 H 0 0 0 0 0 0 -3.4722 1.3016 -1.6235 H 0 0 0 0 0 0 -2.2278 0.3757 -0.7973 H 0 0 0 0 0 0 -2.6043 2.4801 -3.6579 H 0 0 0 0 0 0 -0.4641 3.7383 -4.5922 H 0 0 0 0 0 0 1.6373 2.6609 2.2772 H 0 0 0 0 0 0 2.6552 1.4869 1.4403 H 0 0 0 0 0 0 2.6870 4.4519 -0.0690 H 0 0 0 0 0 0 6.0540 4.7263 1.4952 H 0 0 0 0 0 0 7.5191 6.6657 1.1549 H 0 0 0 0 0 0 6.7139 8.6380 -0.1343 H 0 0 0 0 0 0 4.4194 8.6518 -1.0691 H 0 0 0 0 0 0 3.2181 6.9772 -2.9345 H 0 0 0 0 0 0 0.9416 7.0770 -3.9142 H 0 0 0 0 0 0 -1.0600 6.9004 -2.4433 H 0 0 0 0 0 0 -0.7710 6.6455 0.0148 H 0 0 0 0 0 0 1.5053 6.5679 0.9982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03329395 > 3.23233 > 0.000113687 > 1 > ZINC03329395-1739 $$$$ ZINC03330282 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.1727 -0.9962 1.7149 C 0 0 0 0 0 0 2.7924 -0.0996 0.6559 C 0 0 0 0 0 0 4.1323 -0.3278 0.2797 C 0 0 0 0 0 0 4.7560 0.4962 -0.6739 C 0 0 0 0 0 0 4.0444 1.5593 -1.2573 C 0 0 0 0 0 0 2.7024 1.7991 -0.8979 C 0 0 0 0 0 0 2.0656 0.9588 0.0488 C 0 0 0 0 0 0 0.7286 1.2500 0.4159 N 0 0 0 0 0 0 -0.3435 0.4907 0.1476 C 0 0 0 0 0 0 -0.2890 -0.6346 -0.3461 O 0 0 0 0 0 0 -1.7026 1.0836 0.5032 C 0 0 0 0 0 0 -2.5782 0.9656 -0.6504 N 0 0 0 0 0 0 -3.1472 1.9703 -1.3167 C 0 0 0 0 0 0 -3.0482 3.1493 -0.9741 O 0 0 0 0 0 0 -3.9149 1.5491 -2.5449 C 0 0 0 0 0 0 -4.5839 2.5120 -3.3262 C 0 0 0 0 0 0 -5.2886 2.0974 -4.4684 C 0 0 0 0 0 0 -5.2981 0.7282 -4.7922 C 0 0 0 0 0 0 -5.9923 0.2698 -5.9315 C 0 0 0 0 0 0 -5.9937 -1.1022 -6.2465 C 0 0 0 0 0 0 -5.3024 -2.0109 -5.4239 C 0 0 0 0 0 0 -4.6125 -1.5445 -4.2879 C 0 0 0 0 0 0 -4.5976 -0.1773 -3.9531 C 0 0 0 0 0 0 -3.9278 0.2307 -2.8580 N 0 0 0 0 0 0 1.9541 2.9480 -1.5534 C 0 0 0 0 0 0 1.5422 -1.7514 1.2452 H 0 0 0 0 0 0 2.9392 -1.5110 2.2940 H 0 0 0 0 0 0 1.5646 -0.4199 2.4116 H 0 0 0 0 0 0 4.6920 -1.1371 0.7255 H 0 0 0 0 0 0 5.7828 0.3138 -0.9560 H 0 0 0 0 0 0 4.5358 2.1865 -1.9868 H 0 0 0 0 0 0 0.5457 2.1951 0.7109 H 0 0 0 0 0 0 -2.1282 0.5151 1.3300 H 0 0 0 0 0 0 -1.6051 2.1173 0.8400 H 0 0 0 0 0 0 -2.6768 0.0621 -1.1004 H 0 0 0 0 0 0 -4.5475 3.5551 -3.0399 H 0 0 0 0 0 0 -5.8088 2.8179 -5.0820 H 0 0 0 0 0 0 -6.5229 0.9649 -6.5652 H 0 0 0 0 0 0 -6.5239 -1.4586 -7.1197 H 0 0 0 0 0 0 -5.2997 -3.0649 -5.6632 H 0 0 0 0 0 0 -4.0797 -2.2381 -3.6563 H 0 0 0 0 0 0 1.6716 3.6943 -0.8111 H 0 0 0 0 0 0 2.5644 3.4409 -2.3104 H 0 0 0 0 0 0 1.0501 2.5828 -2.0423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03330282 > -47.34 > 8.90704e-05 > 1 > ZINC03330282-1740 $$$$ ZINC03332182 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -9.8883 2.3370 1.1747 C 0 0 0 0 0 0 -8.9257 1.3120 0.5478 C 0 0 0 0 0 0 -7.9928 0.7077 1.6073 C 0 0 0 0 0 0 -9.6300 0.2082 -0.2538 C 0 0 0 0 0 0 -10.8884 -0.2787 0.1727 C 0 0 0 0 0 0 -11.5575 -1.2838 -0.5485 C 0 0 0 0 0 0 -10.9704 -1.8265 -1.7032 C 0 0 0 0 0 0 -9.7121 -1.3687 -2.1315 C 0 0 0 0 0 0 -9.0330 -0.3512 -1.4183 C 0 0 0 0 0 0 -7.7348 0.0891 -1.7951 N 0 0 0 0 0 0 -7.1123 0.0552 -2.9852 C 0 0 0 0 0 0 -7.5964 -0.4089 -4.0142 O 0 0 0 0 0 0 -5.7059 0.6544 -3.0266 C 0 0 0 0 0 0 -5.2077 1.5306 -1.4999 S 0 0 0 0 0 0 -3.5864 2.0360 -1.9825 C 0 0 0 0 0 0 -3.0075 1.7551 -3.1576 N 0 0 0 0 0 0 -1.7196 2.3313 -3.1559 N 0 0 0 0 0 0 -1.5617 2.9315 -2.0012 C 0 0 0 0 0 0 -2.7100 2.7521 -1.2738 N 0 0 0 0 0 0 -2.7561 3.2854 -0.0646 C 0 0 0 0 0 0 -3.7838 3.2727 0.9096 C 0 0 0 0 0 0 -3.5544 3.9387 2.1402 C 0 0 0 0 0 0 -2.3331 4.6099 2.4151 C 0 0 0 0 0 0 -1.2882 4.6415 1.4650 C 0 0 0 0 0 0 -1.5446 3.9743 0.2583 C 0 0 0 0 0 0 -0.3733 3.8875 -1.0734 S 0 0 0 0 0 0 -10.4964 1.9051 1.9690 H 0 0 0 0 0 0 -9.3359 3.1676 1.6148 H 0 0 0 0 0 0 -10.5589 2.7551 0.4230 H 0 0 0 0 0 0 -8.3148 1.8942 -0.1423 H 0 0 0 0 0 0 -8.5530 0.1165 2.3326 H 0 0 0 0 0 0 -7.2495 0.0515 1.1537 H 0 0 0 0 0 0 -7.4568 1.4845 2.1531 H 0 0 0 0 0 0 -11.3610 0.1090 1.0613 H 0 0 0 0 0 0 -12.5203 -1.6415 -0.2130 H 0 0 0 0 0 0 -11.4779 -2.6024 -2.2575 H 0 0 0 0 0 0 -9.2771 -1.8255 -3.0079 H 0 0 0 0 0 0 -7.2086 0.5689 -1.0806 H 0 0 0 0 0 0 -5.6528 1.3441 -3.8699 H 0 0 0 0 0 0 -4.9994 -0.1514 -3.2284 H 0 0 0 0 0 0 -4.7301 2.7810 0.7581 H 0 0 0 0 0 0 -4.3315 3.9356 2.8912 H 0 0 0 0 0 0 -2.2004 5.1051 3.3668 H 0 0 0 0 0 0 -0.3523 5.1468 1.6557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 M END > ZINC03332182 > 23.8989 > 0.00011658 > 1 > ZINC03332182-1741 $$$$ ZINC03333254 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.9259 -3.0293 1.3898 C 0 0 0 0 0 0 2.4447 -2.8066 -0.0536 C 0 0 0 0 0 0 1.1751 -2.0578 -0.0874 N 0 0 0 0 0 0 1.2694 -0.6314 -0.0805 C 0 0 0 0 0 0 2.0211 0.0391 -1.0733 C 0 0 0 0 0 0 2.1353 1.4429 -1.0540 C 0 0 0 0 0 0 1.5025 2.1888 -0.0416 C 0 0 0 0 0 0 0.7531 1.5303 0.9513 C 0 0 0 0 0 0 0.6378 0.1270 0.9336 C 0 0 0 0 0 0 -0.0380 -2.6771 -0.1218 C 0 0 0 0 0 0 -1.1014 -2.0547 -0.2010 O 0 0 0 0 0 0 -0.1045 -4.2156 -0.0809 C 0 0 0 0 0 0 -1.4751 -4.6805 0.1494 N 0 0 0 0 0 0 -1.9915 -4.9038 1.3585 C 0 0 0 0 0 0 -1.4244 -4.6811 2.4274 O 0 0 0 0 0 0 -3.3995 -5.4951 1.2011 C 0 0 2 0 0 0 -3.4484 -5.4718 -0.2550 N 0 0 0 0 0 0 -2.3085 -5.0709 -0.8168 C 0 0 0 0 0 0 -2.0825 -5.0742 -2.0230 O 0 0 0 0 0 0 -4.5038 -4.5447 1.7159 C 0 0 0 0 0 0 -3.4678 -6.9338 1.7830 C 0 0 0 0 0 0 -3.5590 -8.0418 0.8950 C 0 0 0 0 0 0 -3.6156 -9.3659 1.3667 C 0 0 0 0 0 0 -3.5840 -9.6213 2.7455 C 0 0 0 0 0 0 -3.4974 -8.5464 3.6446 C 0 0 0 0 0 0 -3.4405 -7.2157 3.1839 C 0 0 0 0 0 0 -3.3482 -6.0000 4.4085 Cl 0 0 0 0 0 0 3.8697 -3.5749 1.4053 H 0 0 0 0 0 0 3.0889 -2.0776 1.8976 H 0 0 0 0 0 0 2.2061 -3.5967 1.9800 H 0 0 0 0 0 0 2.3792 -3.7560 -0.5842 H 0 0 0 0 0 0 3.2204 -2.2582 -0.5870 H 0 0 0 0 0 0 2.5032 -0.5150 -1.8651 H 0 0 0 0 0 0 2.7057 1.9485 -1.8194 H 0 0 0 0 0 0 1.5880 3.2658 -0.0288 H 0 0 0 0 0 0 0.2629 2.1005 1.7269 H 0 0 0 0 0 0 0.0577 -0.3662 1.7008 H 0 0 0 0 0 0 0.2735 -4.6098 -1.0252 H 0 0 0 0 0 0 0.5437 -4.6028 0.7051 H 0 0 0 0 0 0 -4.2374 -5.7927 -0.7906 H 0 0 0 0 0 0 -5.4950 -4.9695 1.5580 H 0 0 0 0 0 0 -4.4100 -4.3094 2.7728 H 0 0 0 0 0 0 -4.4705 -3.5852 1.1971 H 0 0 0 0 0 0 -3.5825 -7.9101 -0.1758 H 0 0 0 0 0 0 -3.6821 -10.1876 0.6674 H 0 0 0 0 0 0 -3.6266 -10.6361 3.1140 H 0 0 0 0 0 0 -3.4747 -8.7412 4.7070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 M END > ZINC03333254 > 16_S_17_14_21_20 > 5.87892 > 4.23698e-05 > 1 > 16_S_17_14_21_20 > 16_S_17_14_21_20 > ZINC03333254-1742 $$$$ ZINC03333257 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.7119 7.2770 -5.2864 C 0 0 0 0 0 0 5.0570 6.5384 -5.1881 C 0 0 0 0 0 0 5.6824 6.7338 -3.8674 N 0 0 0 0 0 0 6.5029 7.8937 -3.7097 C 0 0 0 0 0 0 6.2163 8.8471 -2.7040 C 0 0 0 0 0 0 7.0119 10.0008 -2.5671 C 0 0 0 0 0 0 8.0992 10.2146 -3.4352 C 0 0 0 0 0 0 8.3915 9.2724 -4.4394 C 0 0 0 0 0 0 7.5968 8.1178 -4.5778 C 0 0 0 0 0 0 5.4976 5.8638 -2.8352 C 0 0 0 0 0 0 6.0593 5.9966 -1.7438 O 0 0 0 0 0 0 4.5695 4.6490 -3.0254 C 0 0 0 0 0 0 4.2835 3.9957 -1.7452 N 0 0 0 0 0 0 3.2500 4.3112 -0.9636 C 0 0 0 0 0 0 2.4553 5.2276 -1.1692 O 0 0 0 0 0 0 3.2043 3.3395 0.2241 C 0 0 1 0 0 0 4.3885 2.5652 -0.1245 N 0 0 0 0 0 0 4.9308 2.9220 -1.2883 C 0 0 0 0 0 0 5.8652 2.3423 -1.8331 O 0 0 0 0 0 0 3.4889 4.0368 1.5733 C 0 0 0 0 0 0 1.9026 2.4922 0.2010 C 0 0 0 0 0 0 1.9732 1.1142 -0.1463 C 0 0 0 0 0 0 0.8254 0.3021 -0.1909 C 0 0 0 0 0 0 -0.4311 0.8463 0.1130 C 0 0 0 0 0 0 -0.5295 2.2027 0.4620 C 0 0 0 0 0 0 0.6133 3.0259 0.5106 C 0 0 0 0 0 0 0.3367 4.6693 0.9674 Cl 0 0 0 0 0 0 3.2612 7.1353 -6.2689 H 0 0 0 0 0 0 2.9966 6.9289 -4.5410 H 0 0 0 0 0 0 3.8445 8.3497 -5.1380 H 0 0 0 0 0 0 5.7088 6.9184 -5.9741 H 0 0 0 0 0 0 4.9318 5.4844 -5.4346 H 0 0 0 0 0 0 5.3855 8.6939 -2.0296 H 0 0 0 0 0 0 6.7879 10.7200 -1.7928 H 0 0 0 0 0 0 8.7108 11.0987 -3.3275 H 0 0 0 0 0 0 9.2294 9.4334 -5.1020 H 0 0 0 0 0 0 7.8443 7.4002 -5.3461 H 0 0 0 0 0 0 5.0459 3.9454 -3.7095 H 0 0 0 0 0 0 3.6327 4.9562 -3.4900 H 0 0 0 0 0 0 4.7269 1.7899 0.4202 H 0 0 0 0 0 0 3.4894 3.3208 2.3950 H 0 0 0 0 0 0 4.4632 4.5284 1.5645 H 0 0 0 0 0 0 2.7702 4.8157 1.8145 H 0 0 0 0 0 0 2.9097 0.6391 -0.3948 H 0 0 0 0 0 0 0.9102 -0.7413 -0.4607 H 0 0 0 0 0 0 -1.3165 0.2279 0.0799 H 0 0 0 0 0 0 -1.4963 2.6231 0.6981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 M END > ZINC03333257 > 16_R_17_14_21_20 > 5.87895 > 5.88087e-05 > 1 > 16_R_17_14_21_20 > 16_R_17_14_21_20 > ZINC03333257-1743 $$$$ ZINC03335803 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 2.0078 0.3540 1.6406 C 0 0 0 0 0 0 2.3858 1.4908 0.8781 O 0 0 0 0 0 0 1.5546 1.9062 -0.1445 C 0 0 0 0 0 0 0.4518 1.1369 -0.5973 C 0 0 0 0 0 0 -0.3713 1.5997 -1.6408 C 0 0 0 0 0 0 -0.1064 2.8373 -2.2507 C 0 0 0 0 0 0 0.9841 3.6109 -1.8157 C 0 0 0 0 0 0 1.8190 3.1552 -0.7705 C 0 0 0 0 0 0 2.9545 4.0065 -0.3472 C 0 0 0 0 0 0 2.8246 5.3482 -0.2496 C 0 0 0 0 0 0 4.1439 6.4673 0.1469 S 0 0 0 0 0 0 5.5074 5.3679 0.2791 C 0 0 0 0 0 0 6.7632 5.7302 0.5481 N 0 0 0 0 0 0 7.4860 4.5547 0.5661 N 0 0 0 0 0 0 6.6032 3.5859 0.3065 C 0 0 0 0 0 0 5.3468 4.0453 0.1120 N 0 0 0 0 0 0 4.1726 3.3623 -0.1853 N 0 0 0 0 0 0 6.9955 2.1334 0.2616 C 0 0 0 0 0 0 6.2209 1.2757 -0.7362 C 0 0 0 0 0 0 5.3310 0.3008 -0.2322 C 0 0 0 0 0 0 4.5543 -0.4802 -1.1054 C 0 0 0 0 0 0 4.6625 -0.2978 -2.4945 C 0 0 0 0 0 0 5.5525 0.6622 -3.0152 C 0 0 0 0 0 0 6.3428 1.4555 -2.1407 C 0 0 0 0 0 0 7.2238 2.4131 -2.6997 C 0 0 0 0 0 0 7.3133 2.5779 -4.0949 C 0 0 0 0 0 0 6.5262 1.7881 -4.9517 C 0 0 0 0 0 0 5.6476 0.8314 -4.4119 C 0 0 0 0 0 0 2.7143 0.2215 2.4598 H 0 0 0 0 0 0 1.0158 0.4766 2.0778 H 0 0 0 0 0 0 2.0298 -0.5548 1.0383 H 0 0 0 0 0 0 0.2124 0.1802 -0.1605 H 0 0 0 0 0 0 -1.2076 1.0024 -1.9744 H 0 0 0 0 0 0 -0.7357 3.1929 -3.0540 H 0 0 0 0 0 0 1.1856 4.5541 -2.3022 H 0 0 0 0 0 0 1.8681 5.8219 -0.4139 H 0 0 0 0 0 0 4.2355 2.3580 -0.3068 H 0 0 0 0 0 0 8.0598 2.0615 0.0353 H 0 0 0 0 0 0 6.8812 1.7298 1.2675 H 0 0 0 0 0 0 5.2253 0.1544 0.8337 H 0 0 0 0 0 0 3.8703 -1.2175 -0.7110 H 0 0 0 0 0 0 4.0593 -0.8990 -3.1592 H 0 0 0 0 0 0 7.8448 3.0409 -2.0786 H 0 0 0 0 0 0 7.9878 3.3146 -4.5073 H 0 0 0 0 0 0 6.5955 1.9167 -6.0222 H 0 0 0 0 0 0 5.0453 0.2295 -5.0768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03335803 > 33.537 > 0.000117809 > 1 > ZINC03335803-1744 $$$$ ZINC03337498 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 8.8755 -2.5415 1.5526 C 0 0 0 0 0 0 7.3774 -2.9189 1.5181 C 0 0 1 0 0 0 6.4506 -1.7085 1.6959 C 0 0 0 0 0 0 6.4864 -0.9172 2.6372 O 0 0 0 0 0 0 5.6508 -1.6149 0.6321 N 0 0 0 0 0 0 6.0094 -2.4807 -0.3182 C 0 0 0 0 0 0 5.5258 -2.5736 -1.4424 O 0 0 0 0 0 0 7.0309 -3.2082 0.1329 N 0 0 0 0 0 0 4.6600 -0.5519 0.4336 C 0 0 0 0 0 0 3.2457 -1.0181 0.8296 C 0 0 0 0 0 0 3.1440 -2.1386 1.3371 O 0 0 0 0 0 0 2.1785 -0.1885 0.6258 N 0 0 0 0 0 0 2.3538 1.2187 0.2256 C 0 0 0 0 0 0 1.7998 2.1332 1.3235 C 0 0 0 0 0 0 0.3081 1.8734 1.5653 C 0 0 0 0 0 0 -0.0977 0.4169 1.3903 C 0 0 0 0 0 0 0.8202 -0.5667 0.9254 C 0 0 0 0 0 0 0.3436 -1.8881 0.7223 C 0 0 0 0 0 0 -0.9894 -2.2319 1.0133 C 0 0 0 0 0 0 -1.8774 -1.2577 1.4989 C 0 0 0 0 0 0 -1.4321 0.0632 1.6801 C 0 0 0 0 0 0 6.9841 -4.0632 2.4912 C 0 0 0 0 0 0 6.3725 -5.2395 1.9757 C 0 0 0 0 0 0 5.9867 -6.3012 2.8140 C 0 0 0 0 0 0 6.2042 -6.2176 4.1972 C 0 0 0 0 0 0 6.8086 -5.0690 4.7326 C 0 0 0 0 0 0 7.1987 -3.9990 3.9024 C 0 0 0 0 0 0 7.9398 -2.6576 4.7008 Cl 0 0 0 0 0 0 9.1137 -1.7970 0.7917 H 0 0 0 0 0 0 9.1856 -2.1073 2.4997 H 0 0 0 0 0 0 9.5041 -3.4128 1.3694 H 0 0 0 0 0 0 7.4739 -3.9274 -0.4137 H 0 0 0 0 0 0 4.6592 -0.2414 -0.6124 H 0 0 0 0 0 0 4.9297 0.3208 1.0300 H 0 0 0 0 0 0 1.7971 1.3769 -0.6995 H 0 0 0 0 0 0 3.3725 1.5230 -0.0010 H 0 0 0 0 0 0 1.9663 3.1846 1.0870 H 0 0 0 0 0 0 2.3493 1.9356 2.2455 H 0 0 0 0 0 0 0.0222 2.2193 2.5595 H 0 0 0 0 0 0 -0.2758 2.4573 0.8527 H 0 0 0 0 0 0 0.9915 -2.6611 0.3357 H 0 0 0 0 0 0 -1.3286 -3.2461 0.8610 H 0 0 0 0 0 0 -2.9009 -1.5210 1.7228 H 0 0 0 0 0 0 -2.1250 0.8108 2.0383 H 0 0 0 0 0 0 6.1695 -5.3580 0.9225 H 0 0 0 0 0 0 5.5167 -7.1792 2.3937 H 0 0 0 0 0 0 5.9064 -7.0282 4.8464 H 0 0 0 0 0 0 6.9758 -5.0025 5.7977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 M END > ZINC03337498 > 2_R_8_3_22_1 > 5.94249 > 9.19637e-05 > 1 > 2_R_8_3_22_1 > 2_R_8_3_22_1 > ZINC03337498-1745 $$$$ ZINC03337500 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.0104 -1.4960 1.1718 C 0 0 0 0 0 0 1.5935 -0.6094 -0.0232 C 0 0 2 0 0 0 2.2559 0.7754 0.0105 C 0 0 0 0 0 0 3.4566 0.9954 -0.1412 O 0 0 0 0 0 0 1.3170 1.7019 0.2092 N 0 0 0 0 0 0 0.1005 1.1573 0.2733 C 0 0 0 0 0 0 -0.9655 1.7584 0.3665 O 0 0 0 0 0 0 0.2261 -0.1680 0.2185 N 0 0 0 0 0 0 1.5666 3.1468 0.1986 C 0 0 0 0 0 0 1.7381 3.7031 1.6257 C 0 0 0 0 0 0 1.7512 2.8857 2.5507 O 0 0 0 0 0 0 1.8837 5.0492 1.8134 N 0 0 0 0 0 0 2.0883 5.9733 0.6840 C 0 0 0 0 0 0 3.4597 6.6444 0.8171 C 0 0 0 0 0 0 3.5682 7.4362 2.1257 C 0 0 0 0 0 0 2.8172 6.8050 3.2893 C 0 0 0 0 0 0 1.9985 5.6534 3.1171 C 0 0 0 0 0 0 1.2759 5.1687 4.2385 C 0 0 0 0 0 0 1.3967 5.7806 5.4997 C 0 0 0 0 0 0 2.2310 6.8991 5.6622 C 0 0 0 0 0 0 2.9331 7.4115 4.5575 C 0 0 0 0 0 0 1.7726 -1.2793 -1.4134 C 0 0 0 0 0 0 0.6534 -1.3861 -2.2856 C 0 0 0 0 0 0 0.7600 -1.9757 -3.5584 C 0 0 0 0 0 0 1.9935 -2.4787 -3.9972 C 0 0 0 0 0 0 3.1139 -2.3891 -3.1559 C 0 0 0 0 0 0 3.0192 -1.8011 -1.8786 C 0 0 0 0 0 0 4.4789 -1.7741 -0.9542 Cl 0 0 0 0 0 0 1.5009 -2.4590 1.1457 H 0 0 0 0 0 0 3.0794 -1.6887 1.2114 H 0 0 0 0 0 0 1.7633 -1.0182 2.1213 H 0 0 0 0 0 0 -0.5596 -0.7943 0.2719 H 0 0 0 0 0 0 2.4663 3.3601 -0.3806 H 0 0 0 0 0 0 0.7362 3.6569 -0.2920 H 0 0 0 0 0 0 2.0099 5.5337 -0.3071 H 0 0 0 0 0 0 1.3036 6.7305 0.7227 H 0 0 0 0 0 0 4.2254 5.8669 0.8072 H 0 0 0 0 0 0 3.6697 7.2922 -0.0346 H 0 0 0 0 0 0 4.6160 7.5761 2.3950 H 0 0 0 0 0 0 3.1497 8.4322 1.9758 H 0 0 0 0 0 0 0.6125 4.3209 4.1500 H 0 0 0 0 0 0 0.8455 5.3892 6.3422 H 0 0 0 0 0 0 2.3244 7.3692 6.6304 H 0 0 0 0 0 0 3.5599 8.2820 4.6864 H 0 0 0 0 0 0 -0.3204 -1.0137 -2.0071 H 0 0 0 0 0 0 -0.1078 -2.0404 -4.1998 H 0 0 0 0 0 0 2.0821 -2.9321 -4.9740 H 0 0 0 0 0 0 4.0645 -2.7775 -3.4916 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 M END > ZINC03337500 > 2_S_8_3_22_1 > 6.26367 > 7.29394e-05 > 1 > 2_S_8_3_22_1 > 2_S_8_3_22_1 > ZINC03337500-1746 $$$$ ZINC03337612 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -2.9532 9.8987 0.6411 C 0 0 0 0 0 0 -3.7889 8.8017 0.3753 C 0 0 0 0 0 0 -3.2304 7.5337 0.1362 C 0 0 0 0 0 0 -1.8264 7.3448 0.1423 C 0 0 0 0 0 0 -0.9757 8.4594 0.4078 C 0 0 0 0 0 0 -1.5576 9.7253 0.6631 C 0 0 0 0 0 0 0.5266 8.3266 0.4492 C 0 0 0 0 0 0 1.0577 7.3234 0.9274 O 0 0 0 0 0 0 1.1891 9.3332 -0.1461 N 0 0 0 0 0 0 2.5901 9.5351 -0.2801 C 0 0 0 0 0 0 3.0172 10.4560 -1.2738 C 0 0 0 0 0 0 4.3890 10.7345 -1.4687 C 0 0 0 0 0 0 5.3138 10.0779 -0.6438 C 0 0 0 0 0 0 4.9103 9.1902 0.3305 C 0 0 0 0 0 0 3.5547 8.8949 0.5456 C 0 0 0 0 0 0 5.9983 8.7086 0.9838 O 0 0 0 0 0 0 7.1103 9.3191 0.3813 C 0 0 0 0 0 0 6.6665 10.1804 -0.6359 O 0 0 0 0 0 0 -1.2550 6.0554 -0.0666 N 0 0 0 0 0 0 -1.7108 5.0196 -0.7921 C 0 0 0 0 0 0 -2.7949 5.0065 -1.3734 O 0 0 0 0 0 0 -0.8449 3.8216 -0.8430 C 0 0 0 0 0 0 -1.1491 2.5390 -1.2436 C 0 0 0 0 0 0 -0.0195 1.6761 -1.1605 C 0 0 0 0 0 0 1.0944 2.2907 -0.7195 C 0 0 0 0 0 0 0.8532 3.9750 -0.3815 S 0 0 0 0 0 0 2.2883 1.4311 -0.6288 C 0 0 0 0 0 0 1.7767 0.0969 -1.2356 C 0 0 0 0 0 0 0.2406 0.2411 -1.4526 C 0 0 0 0 0 0 -3.3847 10.8697 0.8391 H 0 0 0 0 0 0 -4.8621 8.9257 0.3657 H 0 0 0 0 0 0 -3.9025 6.7066 -0.0407 H 0 0 0 0 0 0 -0.9359 10.5778 0.8963 H 0 0 0 0 0 0 0.5949 10.0068 -0.6015 H 0 0 0 0 0 0 2.2949 10.9545 -1.9037 H 0 0 0 0 0 0 4.7199 11.4293 -2.2261 H 0 0 0 0 0 0 3.2863 8.2020 1.3286 H 0 0 0 0 0 0 7.7608 8.5541 -0.0446 H 0 0 0 0 0 0 7.6646 9.8886 1.1283 H 0 0 0 0 0 0 -0.3202 5.9394 0.3086 H 0 0 0 0 0 0 -2.1225 2.2163 -1.5835 H 0 0 0 0 0 0 2.5925 1.3088 0.4113 H 0 0 0 0 0 0 3.1253 1.8461 -1.1914 H 0 0 0 0 0 0 2.0261 -0.7618 -0.6116 H 0 0 0 0 0 0 2.2580 -0.0598 -2.2018 H 0 0 0 0 0 0 -0.3131 -0.3992 -0.7653 H 0 0 0 0 0 0 -0.0490 -0.0251 -2.4697 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03337612 > 56.2375 > 0.000136946 > 1 > ZINC03337612-1747 $$$$ ZINC03337747 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.0090 8.2566 -1.4143 C 0 0 0 0 0 0 0.9329 7.5853 -0.0286 C 0 0 1 0 0 0 2.0053 8.1233 0.9221 C 0 0 0 0 0 0 3.2176 8.0846 0.7015 O 0 0 0 0 0 0 1.4086 8.6609 1.9891 N 0 0 0 0 0 0 0.0743 8.6178 1.8674 C 0 0 0 0 0 0 -0.7542 9.0274 2.6752 O 0 0 0 0 0 0 -0.2318 8.0636 0.6929 N 0 0 0 0 0 0 2.1230 9.3078 3.0937 C 0 0 0 0 0 0 2.6510 10.6893 2.6799 C 0 0 0 0 0 0 1.5492 11.4816 2.2592 O 0 0 0 0 0 0 1.7940 12.7526 1.7916 C 0 0 0 0 0 0 3.0810 13.3416 1.7111 C 0 0 0 0 0 0 3.2328 14.6515 1.2144 C 0 0 0 0 0 0 2.1075 15.3844 0.7960 C 0 0 0 0 0 0 0.8273 14.8080 0.8745 C 0 0 0 0 0 0 0.6748 13.4987 1.3705 C 0 0 0 0 0 0 2.2568 16.6418 0.3189 F 0 0 0 0 0 0 1.0073 6.0512 -0.1213 C 0 0 0 0 0 0 2.1279 5.4367 -0.7285 C 0 0 0 0 0 0 2.2172 4.0359 -0.8341 C 0 0 0 0 0 0 1.1819 3.2223 -0.3360 C 0 0 0 0 0 0 1.2653 1.8184 -0.4381 C 0 0 0 0 0 0 0.2255 1.0113 0.0632 C 0 0 0 0 0 0 -0.8994 1.6054 0.6675 C 0 0 0 0 0 0 -0.9867 3.0075 0.7716 C 0 0 0 0 0 0 0.0518 3.8204 0.2712 C 0 0 0 0 0 0 -0.0320 5.2241 0.3741 C 0 0 0 0 0 0 0.1878 7.9331 -2.0539 H 0 0 0 0 0 0 0.9630 9.3440 -1.3368 H 0 0 0 0 0 0 1.9400 8.0132 -1.9271 H 0 0 0 0 0 0 -1.1782 7.9293 0.3793 H 0 0 0 0 0 0 1.4707 9.4090 3.9628 H 0 0 0 0 0 0 2.9526 8.6732 3.4091 H 0 0 0 0 0 0 3.1508 11.1599 3.5280 H 0 0 0 0 0 0 3.3813 10.5873 1.8754 H 0 0 0 0 0 0 3.9675 12.8120 2.0237 H 0 0 0 0 0 0 4.2134 15.0991 1.1530 H 0 0 0 0 0 0 -0.0356 15.3727 0.5548 H 0 0 0 0 0 0 -0.3104 13.0598 1.4318 H 0 0 0 0 0 0 2.9392 6.0400 -1.1112 H 0 0 0 0 0 0 3.0857 3.5907 -1.2973 H 0 0 0 0 0 0 2.1252 1.3552 -0.8997 H 0 0 0 0 0 0 0.2916 -0.0642 -0.0157 H 0 0 0 0 0 0 -1.6961 0.9852 1.0523 H 0 0 0 0 0 0 -1.8533 3.4530 1.2379 H 0 0 0 0 0 0 -0.9061 5.6506 0.8419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 M END > ZINC03337747 > 2_R_8_3_19_1 > 2.26765 > 9.89192e-05 > 1 > 2_R_8_3_19_1 > 2_R_8_3_19_1 > ZINC03337747-1748 $$$$ ZINC03337749 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.1840 1.5443 -1.7059 C 0 0 0 0 0 0 2.5844 1.4078 -0.2923 C 0 0 2 0 0 0 3.4957 2.0287 0.7705 C 0 0 0 0 0 0 3.8469 3.2101 0.7789 O 0 0 0 0 0 0 3.8466 1.0800 1.6445 N 0 0 0 0 0 0 3.3452 -0.1102 1.2907 C 0 0 0 0 0 0 3.5003 -1.1738 1.8843 O 0 0 0 0 0 0 2.6655 0.0284 0.1517 N 0 0 0 0 0 0 4.7532 1.2862 2.7780 C 0 0 0 0 0 0 6.1594 0.7520 2.4671 C 0 0 0 0 0 0 6.6378 1.4062 1.3002 O 0 0 0 0 0 0 7.8689 1.0464 0.8017 C 0 0 0 0 0 0 8.7121 0.0661 1.3828 C 0 0 0 0 0 0 9.9573 -0.2371 0.7968 C 0 0 0 0 0 0 10.3726 0.4321 -0.3686 C 0 0 0 0 0 0 9.5427 1.4072 -0.9499 C 0 0 0 0 0 0 8.2980 1.7105 -0.3651 C 0 0 0 0 0 0 11.5686 0.1381 -0.9290 F 0 0 0 0 0 0 1.1640 1.9937 -0.2057 C 0 0 0 0 0 0 0.9434 3.3541 -0.5264 C 0 0 0 0 0 0 -0.3471 3.9129 -0.4646 C 0 0 0 0 0 0 -1.4442 3.1173 -0.0839 C 0 0 0 0 0 0 -2.7394 3.6711 -0.0195 C 0 0 0 0 0 0 -3.8320 2.8683 0.3626 C 0 0 0 0 0 0 -3.6324 1.5111 0.6812 C 0 0 0 0 0 0 -2.3401 0.9540 0.6184 C 0 0 0 0 0 0 -1.2425 1.7533 0.2363 C 0 0 0 0 0 0 0.0525 1.1993 0.1729 C 0 0 0 0 0 0 3.2480 2.5883 -2.0143 H 0 0 0 0 0 0 4.1946 1.1359 -1.7545 H 0 0 0 0 0 0 2.5763 1.0207 -2.4439 H 0 0 0 0 0 0 2.2055 -0.7362 -0.3132 H 0 0 0 0 0 0 4.8108 2.3458 3.0331 H 0 0 0 0 0 0 4.3518 0.7832 3.6589 H 0 0 0 0 0 0 6.8226 0.9522 3.3100 H 0 0 0 0 0 0 6.1264 -0.3284 2.3163 H 0 0 0 0 0 0 8.4291 -0.4671 2.2771 H 0 0 0 0 0 0 10.5987 -0.9842 1.2398 H 0 0 0 0 0 0 9.8641 1.9214 -1.8432 H 0 0 0 0 0 0 7.6641 2.4622 -0.8125 H 0 0 0 0 0 0 1.7713 3.9871 -0.8135 H 0 0 0 0 0 0 -0.4881 4.9558 -0.7086 H 0 0 0 0 0 0 -2.9004 4.7114 -0.2618 H 0 0 0 0 0 0 -4.8234 3.2948 0.4117 H 0 0 0 0 0 0 -4.4712 0.8966 0.9748 H 0 0 0 0 0 0 -2.1978 -0.0878 0.8658 H 0 0 0 0 0 0 0.1743 0.1564 0.4223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 M END > ZINC03337749 > 2_S_8_3_19_1 > 2.3379 > 7.07624e-05 > 1 > 2_S_8_3_19_1 > 2_S_8_3_19_1 > ZINC03337749-1749 $$$$ ZINC03338223 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.5578 1.7797 -3.4085 C 0 0 0 0 0 0 1.6327 1.9204 -2.1873 C 0 0 1 0 0 0 1.4239 2.9846 -2.0575 H 0 0 0 0 0 0 0.2900 1.1800 -2.3695 C 0 0 0 0 0 0 0.1540 0.3702 -3.2859 O 0 0 0 0 0 0 -0.6781 1.4901 -1.4952 N 0 0 0 0 0 0 -1.9886 0.9797 -1.4248 C 0 0 0 0 0 0 -2.7818 1.4076 -0.4443 N 0 0 0 0 0 0 -4.0609 0.8311 -0.4758 C 0 0 0 0 0 0 -4.1970 -0.0496 -1.5257 C 0 0 0 0 0 0 -2.7545 -0.1860 -2.4951 S 0 0 0 0 0 0 -5.0606 1.1978 0.5404 C 0 0 0 0 0 0 -6.4084 0.7948 0.3982 C 0 0 0 0 0 0 -7.3687 1.1387 1.3704 C 0 0 0 0 0 0 -6.9915 1.8899 2.4990 C 0 0 0 0 0 0 -5.6533 2.2968 2.6532 C 0 0 0 0 0 0 -4.6950 1.9522 1.6797 C 0 0 0 0 0 0 2.3373 1.4080 -1.0557 O 0 0 0 0 0 0 2.0344 1.7981 0.2006 C 0 0 0 0 0 0 1.1406 2.6019 0.4744 O 0 0 0 0 0 0 2.8604 1.1682 1.2293 C 0 0 0 0 0 0 2.8054 1.3396 2.5892 C 0 0 0 0 0 0 3.7702 0.5553 3.2897 C 0 0 0 0 0 0 4.5479 -0.2036 2.4534 C 0 0 0 0 0 0 4.1105 0.0288 0.7810 S 0 0 0 0 0 0 2.0712 2.1416 -4.3149 H 0 0 0 0 0 0 3.4754 2.3516 -3.2722 H 0 0 0 0 0 0 2.8362 0.7383 -3.5754 H 0 0 0 0 0 0 -0.4276 2.1412 -0.7626 H 0 0 0 0 0 0 -5.0614 -0.6367 -1.7898 H 0 0 0 0 0 0 -6.7203 0.2225 -0.4616 H 0 0 0 0 0 0 -8.3959 0.8264 1.2493 H 0 0 0 0 0 0 -7.7272 2.1543 3.2451 H 0 0 0 0 0 0 -5.3591 2.8735 3.5181 H 0 0 0 0 0 0 -3.6713 2.2706 1.8144 H 0 0 0 0 0 0 2.1102 1.9949 3.0947 H 0 0 0 0 0 0 3.8566 0.5760 4.3670 H 0 0 0 0 0 0 5.3472 -0.8840 2.7119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 M END > ZINC03338223 > 2_S_18_4_1_3 > -25.3328 > 0.000175437 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC03338223-1750 $$$$ ZINC03338787 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.2041 2.6692 0.7661 C 0 0 0 0 0 0 -5.6050 1.3282 0.9225 C 0 0 0 0 0 0 -4.6379 0.3045 0.9541 C 0 0 0 0 0 0 -3.2706 0.6172 0.8265 C 0 0 0 0 0 0 -2.8642 1.9604 0.6593 C 0 0 0 0 0 0 -3.8367 2.9836 0.6377 C 0 0 0 0 0 0 -1.4521 2.3113 0.5336 C 0 0 0 0 0 0 -0.8805 3.1432 1.4070 N 0 0 0 0 0 0 0.4263 3.2491 1.0233 N 0 0 0 0 0 0 0.5552 2.4836 -0.0610 C 0 0 0 0 0 0 -0.6083 1.8848 -0.4411 N 0 0 0 0 0 0 -0.9944 1.0042 -1.5617 C 0 0 0 0 0 0 0.0026 -0.0450 -1.9939 C 0 0 0 0 0 0 -0.2759 1.1581 -2.8823 C 0 0 0 0 0 0 2.1130 2.3198 -0.8865 S 0 0 0 0 0 0 3.2203 2.9845 0.4086 C 0 0 0 0 0 0 4.7112 2.8959 0.0813 C 0 0 0 0 0 0 5.5295 3.1366 0.9646 O 0 0 0 0 0 0 5.0292 2.5466 -1.1779 N 0 0 0 0 0 0 6.3014 2.3759 -1.7876 C 0 0 0 0 0 0 6.3358 1.6942 -3.0236 C 0 0 0 0 0 0 7.5568 1.4968 -3.6975 C 0 0 0 0 0 0 8.7541 1.9855 -3.1448 C 0 0 0 0 0 0 8.7300 2.6746 -1.9192 C 0 0 0 0 0 0 7.5106 2.8738 -1.2424 C 0 0 0 0 0 0 9.9261 1.7959 -3.7940 F 0 0 0 0 0 0 -2.3554 -0.3812 0.8577 F 0 0 0 0 0 0 -5.9438 3.4575 0.7506 H 0 0 0 0 0 0 -6.6530 1.0848 1.0246 H 0 0 0 0 0 0 -4.9407 -0.7247 1.0800 H 0 0 0 0 0 0 -3.5270 4.0135 0.5286 H 0 0 0 0 0 0 -2.0571 0.7771 -1.5887 H 0 0 0 0 0 0 0.9582 -0.1084 -1.4806 H 0 0 0 0 0 0 -0.3998 -1.0039 -2.3150 H 0 0 0 0 0 0 -0.8580 0.9770 -3.7840 H 0 0 0 0 0 0 0.4833 1.9261 -2.9911 H 0 0 0 0 0 0 2.9759 4.0309 0.5942 H 0 0 0 0 0 0 3.0449 2.4450 1.3403 H 0 0 0 0 0 0 4.2236 2.3291 -1.7469 H 0 0 0 0 0 0 5.4275 1.3107 -3.4647 H 0 0 0 0 0 0 7.5804 0.9707 -4.6401 H 0 0 0 0 0 0 9.6499 3.0531 -1.4993 H 0 0 0 0 0 0 7.5311 3.4174 -0.3101 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03338787 > 25.0841 > 0.000168456 > 1 > ZINC03338787-1751 $$$$ ZINC03340835 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.7908 4.7712 1.4664 C 0 0 0 0 0 0 0.3338 3.5457 0.7422 C 0 0 0 0 0 0 0.6937 2.2392 0.9043 C 0 0 0 0 0 0 -0.0338 1.4502 -0.0334 C 0 0 0 0 0 0 -0.8444 2.3036 -0.7436 C 0 0 0 0 0 0 -0.6159 3.5906 -0.2677 N 0 0 0 0 0 0 -1.2538 4.7608 -0.7294 C 0 0 0 0 0 0 -2.5789 5.0390 -0.3376 C 0 0 0 0 0 0 -3.2163 6.2077 -0.7998 C 0 0 0 0 0 0 -2.5297 7.0946 -1.6515 C 0 0 0 0 0 0 -1.2061 6.8154 -2.0433 C 0 0 0 0 0 0 -0.5662 5.6474 -1.5828 C 0 0 0 0 0 0 -3.1426 8.2165 -2.0941 F 0 0 0 0 0 0 -1.8312 2.0439 -1.8459 C 0 0 0 0 0 0 -0.0189 -0.0260 -0.2394 C 0 0 0 0 0 0 -1.0885 -0.6155 -0.4077 O 0 0 0 0 0 0 1.1775 -0.6722 -0.2491 N 0 0 0 0 0 0 2.4090 0.0450 -0.6488 C 0 0 0 0 0 0 3.2388 -0.7028 -1.6972 C 0 0 0 0 0 0 4.0194 -0.0952 -2.4223 O 0 0 0 0 0 0 3.0968 -2.0282 -1.7807 N 0 0 0 0 0 0 2.2399 -2.7705 -0.9406 C 0 0 0 0 0 0 1.2671 -2.1035 -0.1573 C 0 0 0 0 0 0 0.4358 -2.8685 0.6976 C 0 0 0 0 0 0 0.5589 -4.2706 0.7447 C 0 0 0 0 0 0 1.5147 -4.9237 -0.0559 C 0 0 0 0 0 0 2.3560 -4.1746 -0.8996 C 0 0 0 0 0 0 1.3270 5.4427 0.7958 H 0 0 0 0 0 0 -0.0555 5.3146 1.8875 H 0 0 0 0 0 0 1.4611 4.5123 2.2860 H 0 0 0 0 0 0 1.4078 1.8791 1.6308 H 0 0 0 0 0 0 -3.1008 4.3550 0.3157 H 0 0 0 0 0 0 -4.2312 6.4272 -0.5035 H 0 0 0 0 0 0 -0.6859 7.4988 -2.6978 H 0 0 0 0 0 0 0.4481 5.4274 -1.8826 H 0 0 0 0 0 0 -2.8389 1.9448 -1.4425 H 0 0 0 0 0 0 -1.8366 2.8488 -2.5808 H 0 0 0 0 0 0 -1.5976 1.1248 -2.3831 H 0 0 0 0 0 0 2.2137 1.0286 -1.0773 H 0 0 0 0 0 0 3.0266 0.2038 0.2347 H 0 0 0 0 0 0 3.6755 -2.5170 -2.4452 H 0 0 0 0 0 0 -0.3090 -2.3895 1.3173 H 0 0 0 0 0 0 -0.0866 -4.8452 1.3935 H 0 0 0 0 0 0 1.6035 -5.9999 -0.0207 H 0 0 0 0 0 0 3.0908 -4.6853 -1.5049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03340835 > 13.6947 > 5.12187e-05 > 1 > ZINC03340835-1752 $$$$ ZINC03341824 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 12.8688 2.4482 -1.6929 C 0 0 0 0 0 0 11.4954 1.7880 -1.7490 C 0 0 0 0 0 0 11.3093 0.8855 -2.5643 O 0 0 0 0 0 0 10.4503 2.2777 -0.8059 C 0 0 0 0 0 0 9.1680 1.6882 -0.8317 C 0 0 0 0 0 0 8.1579 2.1268 0.0454 C 0 0 0 0 0 0 8.4054 3.1660 0.9703 C 0 0 0 0 0 0 9.6888 3.7551 0.9952 C 0 0 0 0 0 0 10.7010 3.3181 0.1186 C 0 0 0 0 0 0 7.3598 3.6237 1.8822 C 0 0 0 0 0 0 7.3315 4.5743 2.8653 C 0 0 0 0 0 0 6.0158 4.5542 3.4069 C 0 0 0 0 0 0 5.3301 3.5937 2.7171 C 0 0 0 0 0 0 6.1421 3.0202 1.7837 O 0 0 0 0 0 0 3.9387 3.1316 2.8426 C 0 0 0 0 0 0 3.1866 3.6086 3.6890 O 0 0 0 0 0 0 3.5718 2.1768 1.9828 N 0 0 0 0 0 0 2.2688 1.5282 1.9377 C 0 0 1 0 0 0 1.8823 1.4398 2.9557 H 0 0 0 0 0 0 1.2813 2.3883 1.1246 C 0 0 0 0 0 0 0.0141 1.6121 0.7591 C 0 0 0 0 0 0 0.3500 0.3845 -0.0934 C 0 0 0 0 0 0 1.4883 -0.4459 0.4780 C 0 0 0 0 0 0 2.3985 0.0924 1.4250 C 0 0 0 0 0 0 3.4359 -0.7283 1.9249 C 0 0 0 0 0 0 3.5807 -2.0556 1.4802 C 0 0 0 0 0 0 2.6838 -2.5796 0.5326 C 0 0 0 0 0 0 1.6409 -1.7769 0.0354 C 0 0 0 0 0 0 13.3121 2.3167 -0.7064 H 0 0 0 0 0 0 13.5314 1.9968 -2.4310 H 0 0 0 0 0 0 12.7863 3.5126 -1.9098 H 0 0 0 0 0 0 8.9531 0.8907 -1.5302 H 0 0 0 0 0 0 7.1886 1.6510 -0.0034 H 0 0 0 0 0 0 9.9122 4.5523 1.6896 H 0 0 0 0 0 0 11.6673 3.7970 0.1725 H 0 0 0 0 0 0 8.1573 5.2042 3.1577 H 0 0 0 0 0 0 5.6080 5.1608 4.2028 H 0 0 0 0 0 0 4.2678 1.8493 1.3304 H 0 0 0 0 0 0 1.7565 2.7179 0.1995 H 0 0 0 0 0 0 1.0284 3.2928 1.6796 H 0 0 0 0 0 0 -0.6911 2.2542 0.2308 H 0 0 0 0 0 0 -0.4831 1.2926 1.6761 H 0 0 0 0 0 0 -0.5380 -0.2391 -0.2066 H 0 0 0 0 0 0 0.6387 0.7007 -1.0967 H 0 0 0 0 0 0 4.1256 -0.3451 2.6631 H 0 0 0 0 0 0 4.3780 -2.6728 1.8686 H 0 0 0 0 0 0 2.7932 -3.5982 0.1895 H 0 0 0 0 0 0 0.9555 -2.1891 -0.6911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03341824 > 18_S_17_24_20_19 > -6.42819 > 8.98806e-05 > 1 > 18_S_17_24_20_19 > 18_S_17_24_20_19 > ZINC03341824-1753 $$$$ ZINC03344550 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.4169 3.2614 1.0239 C 0 0 0 0 0 0 2.1444 3.0811 0.1576 C 0 0 1 0 0 0 1.3760 3.7257 0.5845 H 0 0 0 0 0 0 2.4034 3.5155 -1.3090 C 0 0 0 0 0 0 2.4448 2.6730 -2.2086 O 0 0 0 0 0 0 2.6315 4.9657 -1.6091 C 0 0 0 0 0 0 2.3431 5.9973 -0.6802 C 0 0 0 0 0 0 2.5616 7.3483 -1.0175 C 0 0 0 0 0 0 3.0629 7.6895 -2.2864 C 0 0 0 0 0 0 3.3432 6.6779 -3.2217 C 0 0 0 0 0 0 3.1253 5.3270 -2.8860 C 0 0 0 0 0 0 3.3563 9.5140 -2.7363 Br 0 0 0 0 0 0 1.6050 1.7015 0.1910 N 0 0 0 0 0 0 0.3013 1.4555 0.0127 C 0 0 0 0 0 0 -0.5840 2.2993 -0.1427 O 0 0 0 0 0 0 0.0651 -0.0550 -0.0113 C 0 0 2 0 0 0 1.4529 -0.4678 0.0193 N 0 0 0 0 0 0 2.3005 0.5500 0.1732 C 0 0 0 0 0 0 3.5169 0.4130 0.2533 O 0 0 0 0 0 0 -0.5946 -0.5098 -1.3278 C 0 0 0 0 0 0 -0.7332 -0.5010 1.2261 C 0 0 0 0 0 0 -2.0799 -0.0937 1.3796 C 0 0 0 0 0 0 -2.8333 -0.4957 2.4989 C 0 0 0 0 0 0 -2.2512 -1.3166 3.4814 C 0 0 0 0 0 0 -0.9153 -1.7342 3.3417 C 0 0 0 0 0 0 -0.1612 -1.3317 2.2223 C 0 0 0 0 0 0 3.6654 4.3142 1.1553 H 0 0 0 0 0 0 3.2816 2.8390 2.0199 H 0 0 0 0 0 0 4.2924 2.7898 0.5753 H 0 0 0 0 0 0 1.9479 5.7836 0.3006 H 0 0 0 0 0 0 2.3413 8.1289 -0.3040 H 0 0 0 0 0 0 3.7239 6.9400 -4.1980 H 0 0 0 0 0 0 3.3439 4.5638 -3.6207 H 0 0 0 0 0 0 1.7515 -1.4267 -0.0424 H 0 0 0 0 0 0 -0.0256 -0.1767 -2.1974 H 0 0 0 0 0 0 -0.6708 -1.5961 -1.3753 H 0 0 0 0 0 0 -1.6017 -0.1050 -1.4321 H 0 0 0 0 0 0 -2.5443 0.5425 0.6390 H 0 0 0 0 0 0 -3.8589 -0.1720 2.6034 H 0 0 0 0 0 0 -2.8289 -1.6255 4.3408 H 0 0 0 0 0 0 -0.4675 -2.3659 4.0955 H 0 0 0 0 0 0 0.8603 -1.6738 2.1500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03344550 > 2_S_13_4_1_3 > 16_S_17_14_21_20 > 6.09478 > 7.98356e-05 > 1 > 2_S_13_4_1_3 > 16_S_17_14_21_20 > 2_S_13_4_1_3 > 16_S_17_14_21_20 > ZINC03344550-1754 $$$$ ZINC03344553 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.8270 2.0778 -1.8852 C 0 0 0 0 0 0 3.9039 1.7921 -0.3637 C 0 0 1 0 0 0 3.9467 2.7584 0.1383 H 0 0 0 0 0 0 2.6423 1.0321 0.1219 C 0 0 0 0 0 0 2.7194 -0.1544 0.4471 O 0 0 0 0 0 0 1.3276 1.7509 0.1593 C 0 0 0 0 0 0 0.1482 0.9996 0.3827 C 0 0 0 0 0 0 -1.1111 1.6289 0.4395 C 0 0 0 0 0 0 -1.2092 3.0222 0.2803 C 0 0 0 0 0 0 -0.0467 3.7845 0.0676 C 0 0 0 0 0 0 1.2138 3.1564 0.0104 C 0 0 0 0 0 0 -2.9075 3.8750 0.3559 Br 0 0 0 0 0 0 5.1241 1.0491 0.0290 N 0 0 0 0 0 0 5.6942 1.2169 1.2284 C 0 0 0 0 0 0 5.3962 2.0737 2.0630 O 0 0 0 0 0 0 6.8115 0.1892 1.4108 C 0 0 1 0 0 0 6.7405 -0.4129 0.0954 N 0 0 0 0 0 0 5.7124 0.0329 -0.6274 C 0 0 0 0 0 0 5.4047 -0.4235 -1.7236 O 0 0 0 0 0 0 8.1841 0.8632 1.6087 C 0 0 0 0 0 0 6.4660 -0.7853 2.5506 C 0 0 0 0 0 0 6.4796 -0.3338 3.8920 C 0 0 0 0 0 0 6.1727 -1.2079 4.9522 C 0 0 0 0 0 0 5.8479 -2.5502 4.6866 C 0 0 0 0 0 0 5.8285 -3.0149 3.3592 C 0 0 0 0 0 0 6.1356 -2.1408 2.2985 C 0 0 0 0 0 0 3.0408 2.7957 -2.1176 H 0 0 0 0 0 0 4.7620 2.4962 -2.2583 H 0 0 0 0 0 0 3.6067 1.1795 -2.4637 H 0 0 0 0 0 0 0.2026 -0.0731 0.5112 H 0 0 0 0 0 0 -2.0032 1.0434 0.6074 H 0 0 0 0 0 0 -0.1258 4.8556 -0.0484 H 0 0 0 0 0 0 2.0779 3.7830 -0.1457 H 0 0 0 0 0 0 7.3097 -1.1922 -0.1896 H 0 0 0 0 0 0 8.2177 1.4458 2.5297 H 0 0 0 0 0 0 8.9813 0.1216 1.6602 H 0 0 0 0 0 0 8.4178 1.5469 0.7915 H 0 0 0 0 0 0 6.7132 0.6968 4.1183 H 0 0 0 0 0 0 6.1817 -0.8456 5.9702 H 0 0 0 0 0 0 5.6088 -3.2209 5.4992 H 0 0 0 0 0 0 5.5729 -4.0443 3.1529 H 0 0 0 0 0 0 6.1019 -2.5345 1.2937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03344553 > 2_S_13_4_1_3 > 16_R_17_14_21_20 > 6.82315 > 7.16812e-05 > 1 > 2_S_13_4_1_3 > 16_R_17_14_21_20 > 2_S_13_4_1_3 > 16_R_17_14_21_20 > ZINC03344553-1755 $$$$ ZINC03346964 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.7278 4.6621 -4.7943 C 0 0 0 0 0 0 -1.9841 3.7263 -5.5305 C 0 0 0 0 0 0 -1.7856 2.4350 -5.0118 C 0 0 0 0 0 0 -2.3177 2.0492 -3.7670 C 0 0 0 0 0 0 -3.0887 2.9967 -3.0228 C 0 0 0 0 0 0 -3.2741 4.3025 -3.5490 C 0 0 0 0 0 0 -3.6277 2.5912 -1.7642 C 0 0 0 0 0 0 -3.3364 1.2764 -1.3425 C 0 0 0 0 0 0 -2.5755 0.4490 -2.1445 C 0 0 0 0 0 0 -2.0748 0.7917 -3.3359 N 0 0 0 0 0 0 -2.3875 -0.9137 -1.5410 C 0 0 0 0 0 0 -3.3369 -0.9025 -0.3193 C 0 0 0 0 0 0 -3.7609 0.5657 -0.0781 C 0 0 0 0 0 0 -4.5005 3.4386 -0.9134 C 0 0 0 0 0 0 -4.3482 3.5911 0.2976 O 0 0 0 0 0 0 -5.5642 3.9058 -1.6047 O 0 0 0 0 0 0 -6.6935 4.4491 -0.9187 C 0 0 0 0 0 0 -7.5378 3.3275 -0.2892 C 0 0 0 0 0 0 -8.2209 3.5699 0.7021 O 0 0 0 0 0 0 -7.4796 2.1316 -0.9060 N 0 0 0 0 0 0 -8.0290 0.8808 -0.5218 C 0 0 0 0 0 0 -7.4659 -0.2734 -1.1086 C 0 0 0 0 0 0 -7.9575 -1.5521 -0.7827 C 0 0 0 0 0 0 -9.0223 -1.6871 0.1269 C 0 0 0 0 0 0 -9.5973 -0.5420 0.7080 C 0 0 0 0 0 0 -9.1073 0.7385 0.3850 C 0 0 0 0 0 0 -9.6228 -3.2536 0.5249 Cl 0 0 0 0 0 0 -2.8754 5.6605 -5.1846 H 0 0 0 0 0 0 -1.5605 3.9980 -6.4871 H 0 0 0 0 0 0 -1.2080 1.7134 -5.5684 H 0 0 0 0 0 0 -3.8269 5.0563 -3.0102 H 0 0 0 0 0 0 -2.6327 -1.7027 -2.2524 H 0 0 0 0 0 0 -1.3470 -1.0279 -1.2362 H 0 0 0 0 0 0 -4.2285 -1.4760 -0.5760 H 0 0 0 0 0 0 -2.9009 -1.3705 0.5637 H 0 0 0 0 0 0 -3.2261 0.9929 0.7718 H 0 0 0 0 0 0 -4.8317 0.6561 0.1095 H 0 0 0 0 0 0 -6.3904 5.1695 -0.1562 H 0 0 0 0 0 0 -7.3125 4.9892 -1.6349 H 0 0 0 0 0 0 -6.8597 2.1147 -1.7018 H 0 0 0 0 0 0 -6.6451 -0.1917 -1.8069 H 0 0 0 0 0 0 -7.5192 -2.4321 -1.2298 H 0 0 0 0 0 0 -10.4176 -0.6455 1.4030 H 0 0 0 0 0 0 -9.5789 1.5950 0.8431 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03346964 > -19.2559 > 0.000151084 > 1 > ZINC03346964-1756 $$$$ ZINC03347217 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -5.3968 12.1243 -1.6426 C 0 0 0 0 0 0 -4.7894 10.5790 -0.9123 S 0 0 0 0 0 0 -3.3099 10.9772 -0.0187 C 0 0 0 0 0 0 -2.6211 10.0377 0.7865 C 0 0 0 0 0 0 -1.4296 10.4645 1.4063 C 0 0 0 0 0 0 -0.9713 11.7761 1.1910 C 0 0 0 0 0 0 -1.7304 12.6239 0.3684 C 0 0 0 0 0 0 -2.8708 12.2364 -0.2302 N 0 0 0 0 0 0 -3.1327 8.6488 1.0330 C 0 0 0 0 0 0 -4.2301 8.4718 1.5555 O 0 0 0 0 0 0 -2.2866 7.6707 0.6748 N 0 0 0 0 0 0 -2.4789 6.2782 0.7841 C 0 0 0 0 0 0 -1.4927 5.4720 0.3919 N 0 0 0 0 0 0 -1.8011 4.1136 0.5461 C 0 0 0 0 0 0 -3.0605 3.9278 1.0675 C 0 0 0 0 0 0 -3.8936 5.4251 1.3869 S 0 0 0 0 0 0 -0.8468 3.0691 0.1596 C 0 0 0 0 0 0 -1.0788 1.7202 0.0510 C 0 0 0 0 0 0 0.0862 1.0807 -0.3358 N 0 0 0 0 0 0 0.1585 0.0854 -0.4855 H 0 0 0 0 0 0 1.1101 1.9904 -0.4839 C 0 0 0 0 0 0 0.5497 3.2670 -0.1730 C 0 0 0 0 0 0 1.4290 4.3768 -0.2499 C 0 0 0 0 0 0 2.7822 4.2265 -0.6180 C 0 0 0 0 0 0 3.2982 2.9530 -0.9206 C 0 0 0 0 0 0 2.4573 1.8279 -0.8526 C 0 0 0 0 0 0 -5.5802 12.8631 -0.8624 H 0 0 0 0 0 0 -4.6623 12.5298 -2.3384 H 0 0 0 0 0 0 -6.3269 11.9476 -2.1815 H 0 0 0 0 0 0 -0.8722 9.7973 2.0482 H 0 0 0 0 0 0 -0.0626 12.1322 1.6543 H 0 0 0 0 0 0 -1.4111 13.6388 0.1831 H 0 0 0 0 0 0 -1.4191 7.9435 0.2468 H 0 0 0 0 0 0 -3.5522 2.9944 1.2883 H 0 0 0 0 0 0 -1.9931 1.1684 0.2159 H 0 0 0 0 0 0 1.0512 5.3606 -0.0213 H 0 0 0 0 0 0 3.4260 5.0936 -0.6685 H 0 0 0 0 0 0 4.3359 2.8413 -1.2029 H 0 0 0 0 0 0 2.8477 0.8484 -1.0820 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 25 2 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC03347217 > -31.1262 > 6.30324e-05 > 1 > ZINC03347217-1757 $$$$ ZINC03347349 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.7656 6.2993 -0.5220 C 0 0 0 0 0 0 -0.5975 5.6696 0.4966 S 0 0 0 0 0 0 -1.2655 4.2538 -0.3391 C 0 0 0 0 0 0 -2.2954 3.4404 0.1997 C 0 0 0 0 0 0 -2.7666 2.3862 -0.6134 C 0 0 0 0 0 0 -2.2132 2.1880 -1.8901 C 0 0 0 0 0 0 -1.1943 3.0516 -2.3180 C 0 0 0 0 0 0 -0.7328 4.0649 -1.5655 N 0 0 0 0 0 0 -2.8823 3.6337 1.5561 C 0 0 0 0 0 0 -2.2685 4.0276 2.5452 O 0 0 0 0 0 0 -4.1846 3.3072 1.5829 O 0 0 0 0 0 0 -4.9208 3.4258 2.7998 C 0 0 0 0 0 0 -6.3928 3.0837 2.5510 C 0 0 0 0 0 0 -7.1505 2.9595 3.5096 O 0 0 0 0 0 0 -6.7566 2.9556 1.2627 N 0 0 0 0 0 0 -8.0155 2.6582 0.6669 C 0 0 0 0 0 0 -9.0979 2.1226 1.4075 C 0 0 0 0 0 0 -10.3181 1.8186 0.7781 C 0 0 0 0 0 0 -10.4743 2.0367 -0.6009 C 0 0 0 0 0 0 -9.4078 2.5598 -1.3572 C 0 0 0 0 0 0 -8.1716 2.8745 -0.7305 C 0 0 0 0 0 0 -7.1233 3.4032 -1.5266 C 0 0 0 0 0 0 -7.3017 3.6080 -2.9084 C 0 0 0 0 0 0 -8.5288 3.2898 -3.5166 C 0 0 0 0 0 0 -9.5800 2.7676 -2.7416 C 0 0 0 0 0 0 0.3978 6.6055 -1.5014 H 0 0 0 0 0 0 1.2310 7.1587 -0.0408 H 0 0 0 0 0 0 1.5212 5.5262 -0.6614 H 0 0 0 0 0 0 -3.5418 1.7176 -0.2674 H 0 0 0 0 0 0 -2.5545 1.3849 -2.5273 H 0 0 0 0 0 0 -0.7419 2.9290 -3.2910 H 0 0 0 0 0 0 -4.5184 2.7498 3.5562 H 0 0 0 0 0 0 -4.8602 4.4426 3.1924 H 0 0 0 0 0 0 -6.0018 3.1372 0.6208 H 0 0 0 0 0 0 -9.0184 1.9250 2.4654 H 0 0 0 0 0 0 -11.1347 1.4131 1.3575 H 0 0 0 0 0 0 -11.4159 1.7979 -1.0739 H 0 0 0 0 0 0 -6.1687 3.6696 -1.1013 H 0 0 0 0 0 0 -6.4960 4.0142 -3.5031 H 0 0 0 0 0 0 -8.6661 3.4489 -4.5765 H 0 0 0 0 0 0 -10.5208 2.5279 -3.2159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03347349 > -32.2073 > 0.000112977 > 1 > ZINC03347349-1758 $$$$ ZINC03347966 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.4914 2.4590 -3.0248 C 0 0 0 0 0 0 1.7890 2.2880 -1.5636 C 0 0 0 0 0 0 0.9645 1.8701 -0.4778 C 0 0 0 0 0 0 1.7685 1.8337 0.6248 C 0 0 0 0 0 0 3.0254 2.2290 0.1870 N 0 0 0 0 0 0 3.0206 2.5162 -1.1377 N 0 0 0 0 0 0 4.2262 2.3762 0.9218 C 0 0 0 0 0 0 5.0103 3.5385 0.7581 C 0 0 0 0 0 0 6.2063 3.6975 1.4855 C 0 0 0 0 0 0 6.6280 2.6907 2.3756 C 0 0 0 0 0 0 5.8568 1.5227 2.5332 C 0 0 0 0 0 0 4.6603 1.3642 1.8059 C 0 0 0 0 0 0 1.4475 1.4860 2.0436 C 0 0 0 0 0 0 -0.4033 1.4954 -0.4784 N 0 0 0 0 0 0 -1.4024 2.0137 -1.2077 C 0 0 0 0 0 0 -1.2583 2.9175 -2.0255 O 0 0 0 0 0 0 -2.7953 1.4305 -0.9759 C 0 0 0 0 0 0 -2.9633 0.4340 0.5440 S 0 0 0 0 0 0 -4.6471 -0.0937 0.5812 C 0 0 0 0 0 0 -5.1748 -0.8300 1.6652 C 0 0 0 0 0 0 -4.6208 -1.3228 2.9110 C 0 0 0 0 0 0 -5.5667 -2.0001 3.6445 C 0 0 0 0 0 0 -7.1357 -2.0786 2.8926 S 0 0 0 0 0 0 -6.5506 -1.1664 1.5099 C 0 0 0 0 0 0 -7.3392 -0.8434 0.4487 N 0 0 0 0 0 0 -6.6823 -0.1516 -0.4783 C 0 0 0 0 0 0 -5.4089 0.2345 -0.4776 N 0 0 0 0 0 0 1.0672 3.4433 -3.2211 H 0 0 0 0 0 0 2.3929 2.3603 -3.6294 H 0 0 0 0 0 0 0.7797 1.7109 -3.3718 H 0 0 0 0 0 0 4.6884 4.3070 0.0697 H 0 0 0 0 0 0 6.8004 4.5903 1.3553 H 0 0 0 0 0 0 7.5476 2.8113 2.9303 H 0 0 0 0 0 0 6.1870 0.7450 3.2064 H 0 0 0 0 0 0 4.0853 0.4576 1.9174 H 0 0 0 0 0 0 1.6782 0.4411 2.2480 H 0 0 0 0 0 0 2.0139 2.1064 2.7384 H 0 0 0 0 0 0 0.3902 1.6459 2.2533 H 0 0 0 0 0 0 -0.7006 0.8362 0.2255 H 0 0 0 0 0 0 -3.5134 2.2503 -0.9404 H 0 0 0 0 0 0 -3.0585 0.8161 -1.8371 H 0 0 0 0 0 0 -3.5923 -1.1651 3.2050 H 0 0 0 0 0 0 -5.4349 -2.4716 4.6092 H 0 0 0 0 0 0 -7.2584 0.1333 -1.3466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 27 2 0 0 0 19 20 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC03347966 > -51.1161 > 4.74484e-05 > 1 > ZINC03347966-1759 $$$$ ZINC03348335 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -7.0199 11.9838 0.1200 C 0 0 0 0 0 0 -7.4578 10.5184 0.0526 C 0 0 0 0 0 0 -6.3149 9.6861 0.1470 O 0 0 0 0 0 0 -6.4710 8.3551 0.1077 C 0 0 0 0 0 0 -7.5507 7.7720 -0.0027 O 0 0 0 0 0 0 -5.1378 7.6195 0.2235 C 0 0 0 0 0 0 -5.3067 5.8122 0.0732 S 0 0 0 0 0 0 -3.6137 5.3737 0.2895 C 0 0 0 0 0 0 -2.6165 6.2364 0.5013 N 0 0 0 0 0 0 -1.4639 5.4703 0.6041 N 0 0 0 0 0 0 -1.8308 4.1902 0.4465 C 0 0 0 0 0 0 -3.1613 4.1113 0.2535 N 0 0 0 0 0 0 -3.9255 2.9455 0.0332 C 0 0 0 0 0 0 -3.7846 2.2278 -1.1740 C 0 0 0 0 0 0 -4.5315 1.0528 -1.3859 C 0 0 0 0 0 0 -5.4207 0.5939 -0.3944 C 0 0 0 0 0 0 -5.5639 1.3100 0.8102 C 0 0 0 0 0 0 -4.8169 2.4843 1.0256 C 0 0 0 0 0 0 -0.8961 3.0555 0.5020 C 0 0 0 0 0 0 -1.0872 1.7457 0.8684 C 0 0 0 0 0 0 0.1067 1.0584 0.7307 N 0 0 0 0 0 0 0.2185 0.0783 0.9450 H 0 0 0 0 0 0 1.0988 1.8969 0.2672 C 0 0 0 0 0 0 0.4901 3.1793 0.1094 C 0 0 0 0 0 0 1.3221 4.2213 -0.3725 C 0 0 0 0 0 0 2.6814 4.0001 -0.6756 C 0 0 0 0 0 0 3.2489 2.7238 -0.5055 C 0 0 0 0 0 0 2.4530 1.6654 -0.0317 C 0 0 0 0 0 0 -6.5081 12.1969 1.0587 H 0 0 0 0 0 0 -6.3406 12.2277 -0.6970 H 0 0 0 0 0 0 -7.8806 12.6489 0.0495 H 0 0 0 0 0 0 -7.9813 10.3243 -0.8849 H 0 0 0 0 0 0 -8.1485 10.2936 0.8668 H 0 0 0 0 0 0 -4.6879 7.8603 1.1866 H 0 0 0 0 0 0 -4.4637 7.9836 -0.5518 H 0 0 0 0 0 0 -3.1024 2.5746 -1.9374 H 0 0 0 0 0 0 -4.4244 0.5054 -2.3114 H 0 0 0 0 0 0 -5.9977 -0.3049 -0.5604 H 0 0 0 0 0 0 -6.2514 0.9617 1.5677 H 0 0 0 0 0 0 -4.9340 3.0320 1.9501 H 0 0 0 0 0 0 -1.9852 1.2534 1.2168 H 0 0 0 0 0 0 0.9061 5.2095 -0.5049 H 0 0 0 0 0 0 3.2904 4.8170 -1.0377 H 0 0 0 0 0 0 4.2920 2.5596 -0.7379 H 0 0 0 0 0 0 2.8833 0.6846 0.0996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03348335 > 17.6919 > 7.93407e-05 > 1 > ZINC03348335-1760 $$$$ ZINC03349987 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 6.1953 -1.3849 -4.6250 C 0 0 0 0 0 0 7.5258 -1.4064 -4.1601 C 0 0 0 0 0 0 7.8251 -0.9484 -2.8621 C 0 0 0 0 0 0 6.7914 -0.4668 -2.0388 C 0 0 0 0 0 0 5.4582 -0.4269 -2.4997 C 0 0 0 0 0 0 5.1633 -0.8987 -3.7967 C 0 0 0 0 0 0 4.4904 0.0624 -1.6897 N 0 0 0 0 0 0 4.4338 1.4984 -1.4041 C 0 0 0 0 0 0 3.7339 1.7832 -0.0651 C 0 0 0 0 0 0 2.4096 1.1431 -0.0531 N 0 0 0 0 0 0 2.5348 -0.3146 -0.1842 C 0 0 0 0 0 0 3.2298 -0.6626 -1.5138 C 0 0 0 0 0 0 1.1971 1.7522 -0.0067 C 0 0 0 0 0 0 0.1580 1.1121 0.1573 O 0 0 0 0 0 0 1.2045 3.1928 -0.2294 C 0 0 0 0 0 0 0.1835 3.9515 0.2181 C 0 0 0 0 0 0 0.0393 5.4099 0.0591 C 0 0 0 0 0 0 1.0041 6.2060 -0.6031 C 0 0 0 0 0 0 0.8201 7.5973 -0.7291 C 0 0 0 0 0 0 -0.3298 8.2085 -0.1952 C 0 0 0 0 0 0 -1.2951 7.4266 0.4643 C 0 0 0 0 0 0 -1.1098 6.0365 0.5893 C 0 0 0 0 0 0 -2.8507 8.2483 1.1876 Br 0 0 0 0 0 0 7.0396 -0.0615 -0.7650 O 0 0 0 0 0 0 5.9655 -1.7393 -5.6194 H 0 0 0 0 0 0 8.3163 -1.7799 -4.7949 H 0 0 0 0 0 0 8.8402 -0.9754 -2.4940 H 0 0 0 0 0 0 4.1500 -0.8774 -4.1685 H 0 0 0 0 0 0 3.8958 1.9918 -2.2154 H 0 0 0 0 0 0 5.4357 1.9315 -1.3987 H 0 0 0 0 0 0 3.7236 2.8510 0.1471 H 0 0 0 0 0 0 4.3242 1.3557 0.7467 H 0 0 0 0 0 0 3.1178 -0.6977 0.6541 H 0 0 0 0 0 0 1.5761 -0.8338 -0.1351 H 0 0 0 0 0 0 2.5652 -0.4236 -2.3457 H 0 0 0 0 0 0 3.4122 -1.7379 -1.5593 H 0 0 0 0 0 0 2.0110 3.6491 -0.7761 H 0 0 0 0 0 0 -0.6219 3.4609 0.7502 H 0 0 0 0 0 0 1.8964 5.7694 -1.0241 H 0 0 0 0 0 0 1.5618 8.1970 -1.2364 H 0 0 0 0 0 0 -0.4749 9.2747 -0.2897 H 0 0 0 0 0 0 -1.8631 5.4533 1.0985 H 0 0 0 0 0 0 6.1729 0.0994 -0.4105 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03349987 > 13.7272 > 4.22321e-05 > 1 > ZINC03349987-1761 $$$$ ZINC03350252 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -6.3750 15.4075 0.8080 C 0 0 0 0 0 0 -5.8064 14.0630 0.4868 C 0 0 0 0 0 0 -4.5023 13.6875 0.3323 C 0 0 0 0 0 0 -4.4900 12.2996 0.0361 C 0 0 0 0 0 0 -5.7827 11.8469 -0.0114 C 0 0 0 0 0 0 -6.5997 12.9348 0.2913 N 0 0 0 0 0 0 -8.0517 12.8941 0.3779 C 0 0 0 0 0 0 -6.3431 10.4893 -0.3122 C 0 0 0 0 0 0 -3.2557 11.5379 -0.1904 C 0 0 0 0 0 0 -2.0136 12.0438 -0.4945 C 0 0 0 0 0 0 -0.7976 10.8079 -0.6688 S 0 0 0 0 0 0 -2.0375 9.6150 -0.3041 C 0 0 0 0 0 0 -3.2425 10.1391 -0.0851 N 0 0 0 0 0 0 -1.8960 8.2162 -0.2296 N 0 0 0 0 0 0 -0.7919 7.4865 -0.4314 C 0 0 0 0 0 0 0.3343 7.9415 -0.6177 O 0 0 0 0 0 0 -0.9972 6.0032 -0.3117 C 0 0 0 0 0 0 -2.1717 5.3807 -0.7917 C 0 0 0 0 0 0 -2.3278 3.9850 -0.6768 C 0 0 0 0 0 0 -1.3213 3.1861 -0.0990 C 0 0 0 0 0 0 -0.1214 3.8096 0.3727 C 0 0 0 0 0 0 0.0190 5.2048 0.2530 C 0 0 0 0 0 0 0.8733 3.0779 0.9309 N 0 0 0 0 0 0 0.6824 1.7432 1.0195 C 0 0 0 0 0 0 -0.4997 1.1303 0.5553 C 0 0 0 0 0 0 -1.5010 1.8466 -0.0023 N 0 0 0 0 0 0 -7.1134 15.7086 0.0647 H 0 0 0 0 0 0 -6.8518 15.4051 1.7883 H 0 0 0 0 0 0 -5.5923 16.1661 0.8225 H 0 0 0 0 0 0 -3.6474 14.3396 0.4317 H 0 0 0 0 0 0 -8.4767 12.8815 -0.6258 H 0 0 0 0 0 0 -8.3677 11.9992 0.9140 H 0 0 0 0 0 0 -8.4393 13.7579 0.9158 H 0 0 0 0 0 0 -6.3641 9.8752 0.5879 H 0 0 0 0 0 0 -7.3528 10.5409 -0.7173 H 0 0 0 0 0 0 -5.7346 9.9747 -1.0552 H 0 0 0 0 0 0 -1.7460 13.0793 -0.6300 H 0 0 0 0 0 0 -2.7316 7.7098 0.0038 H 0 0 0 0 0 0 -2.9520 5.9600 -1.2663 H 0 0 0 0 0 0 -3.2234 3.5060 -1.0429 H 0 0 0 0 0 0 0.9303 5.6715 0.5989 H 0 0 0 0 0 0 1.4763 1.1600 1.4634 H 0 0 0 0 0 0 -0.6406 0.0618 0.6320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 26 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 M END > ZINC03350252 > 8.82179 > 6.58412e-05 > 1 > ZINC03350252-1762 $$$$ ZINC03351248 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 6.9152 -0.3639 4.3213 C 0 0 0 0 0 0 6.0568 0.7832 3.9056 C 0 0 0 0 0 0 5.9618 2.0201 4.4975 C 0 0 0 0 0 0 5.0602 2.8779 3.8645 N 0 0 0 0 0 0 4.4821 2.3105 2.8038 C 0 0 0 0 0 0 5.0060 0.6589 2.5172 S 0 0 0 0 0 0 3.5229 2.9333 1.9751 N 0 0 0 0 0 0 2.9846 4.1614 2.0528 C 0 0 0 0 0 0 3.3601 5.0405 2.8274 O 0 0 0 0 0 0 1.9317 4.4729 1.0507 C 0 0 0 0 0 0 1.6026 5.7439 0.6786 C 0 0 0 0 0 0 0.6083 5.5573 -0.3255 C 0 0 0 0 0 0 0.3606 4.2651 -0.5321 N 0 0 0 0 0 0 1.1474 3.5863 0.3302 N 0 0 0 0 0 0 1.0843 2.1760 0.3640 C 0 0 0 0 0 0 0.7785 1.5045 1.5673 C 0 0 0 0 0 0 0.7592 0.0965 1.6032 C 0 0 0 0 0 0 1.0340 -0.6416 0.4352 C 0 0 0 0 0 0 1.3201 0.0275 -0.7712 C 0 0 0 0 0 0 1.3419 1.4356 -0.8078 C 0 0 0 0 0 0 -0.1076 6.5832 -1.1011 C 0 0 0 0 0 0 0.1715 7.9537 -0.8952 C 0 0 0 0 0 0 -0.5071 8.9451 -1.6315 C 0 0 0 0 0 0 -1.4752 8.5768 -2.5841 C 0 0 0 0 0 0 -1.7635 7.2162 -2.7987 C 0 0 0 0 0 0 -1.0837 6.2268 -2.0614 C 0 0 0 0 0 0 6.3074 -1.2397 4.5496 H 0 0 0 0 0 0 7.6120 -0.6335 3.5272 H 0 0 0 0 0 0 7.4978 -0.1189 5.2099 H 0 0 0 0 0 0 6.4940 2.3753 5.3685 H 0 0 0 0 0 0 3.1478 2.3472 1.2467 H 0 0 0 0 0 0 2.0268 6.6584 1.0645 H 0 0 0 0 0 0 0.5577 2.0679 2.4632 H 0 0 0 0 0 0 0.5259 -0.4174 2.5249 H 0 0 0 0 0 0 1.0128 -1.7220 0.4613 H 0 0 0 0 0 0 1.5168 -0.5384 -1.6706 H 0 0 0 0 0 0 1.5547 1.9524 -1.7333 H 0 0 0 0 0 0 0.9101 8.2564 -0.1686 H 0 0 0 0 0 0 -0.2843 9.9889 -1.4640 H 0 0 0 0 0 0 -1.9965 9.3363 -3.1488 H 0 0 0 0 0 0 -2.5067 6.9287 -3.5282 H 0 0 0 0 0 0 -1.3162 5.1859 -2.2357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03351248 > 6.98545 > 5.23394e-05 > 1 > ZINC03351248-1763 $$$$ ZINC03351941 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -8.1221 1.1107 7.4383 C 0 0 0 0 0 0 -6.7182 1.0176 7.4854 C 0 0 0 0 0 0 -5.9961 0.6531 6.3321 C 0 0 0 0 0 0 -6.6730 0.3708 5.1227 C 0 0 0 0 0 0 -8.0830 0.4753 5.0829 C 0 0 0 0 0 0 -8.8039 0.8396 6.2368 C 0 0 0 0 0 0 -5.9232 0.0429 3.9561 N 0 0 0 0 0 0 -6.2091 -1.0120 3.1426 C 0 0 0 0 0 0 -7.1431 -1.7877 3.3388 O 0 0 0 0 0 0 -5.3130 -1.2558 1.9179 C 0 0 0 0 0 0 -4.1704 -0.2767 1.7361 C 0 0 0 0 0 0 -3.9735 0.7276 2.6082 C 0 0 0 0 0 0 -4.8161 0.8839 3.6962 N 0 0 0 0 0 0 -2.8826 1.7198 2.4741 C 0 0 0 0 0 0 -2.7292 2.6452 3.2733 O 0 0 0 0 0 0 -2.0938 1.5056 1.4115 O 0 0 0 0 0 0 -1.0336 2.4071 1.1411 C 0 0 0 0 0 0 -0.2949 1.9554 -0.1214 C 0 0 0 0 0 0 -1.1124 2.2314 -1.2511 O 0 0 0 0 0 0 -0.6521 1.8694 -2.4981 C 0 0 0 0 0 0 0.6111 1.2731 -2.7422 C 0 0 0 0 0 0 0.9981 0.9362 -4.0546 C 0 0 0 0 0 0 0.1317 1.1904 -5.1345 C 0 0 0 0 0 0 -1.1227 1.7826 -4.9011 C 0 0 0 0 0 0 -1.5085 2.1189 -3.5898 C 0 0 0 0 0 0 -2.2957 2.1283 -6.3583 Br 0 0 0 0 0 0 -8.6766 1.3877 8.3236 H 0 0 0 0 0 0 -6.1946 1.2224 8.4080 H 0 0 0 0 0 0 -4.9199 0.5758 6.3858 H 0 0 0 0 0 0 -8.6180 0.2716 4.1662 H 0 0 0 0 0 0 -9.8813 0.9089 6.1980 H 0 0 0 0 0 0 -5.9398 -1.2296 1.0268 H 0 0 0 0 0 0 -4.9025 -2.2627 1.9899 H 0 0 0 0 0 0 -3.5336 -0.4224 0.8752 H 0 0 0 0 0 0 -4.6957 1.7061 4.2742 H 0 0 0 0 0 0 -0.3465 2.4113 1.9884 H 0 0 0 0 0 0 -1.4123 3.4232 1.0207 H 0 0 0 0 0 0 -0.0530 0.8934 -0.0547 H 0 0 0 0 0 0 0.6394 2.5123 -0.2059 H 0 0 0 0 0 0 1.3037 1.0637 -1.9411 H 0 0 0 0 0 0 1.9618 0.4818 -4.2339 H 0 0 0 0 0 0 0.4253 0.9333 -6.1418 H 0 0 0 0 0 0 -2.4734 2.5730 -3.4200 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 M END > ZINC03351941 > 15.9927 > 7.32837e-05 > 1 > ZINC03351941-1764 $$$$ ZINC03352292 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.9607 -9.4378 0.8585 C 0 0 0 0 0 0 4.9561 -9.1199 -0.5118 C 0 0 0 0 0 0 4.5683 -7.8338 -0.9316 C 0 0 0 0 0 0 4.1853 -6.8568 0.0105 C 0 0 0 0 0 0 4.1870 -7.1742 1.3950 C 0 0 0 0 0 0 4.5775 -8.4680 1.8051 C 0 0 0 0 0 0 3.8177 -6.2158 2.4303 C 0 0 0 0 0 0 3.5329 -5.4656 3.2641 N 0 0 0 0 0 0 3.7073 -5.2654 -0.6067 S 0 0 0 0 0 0 5.0741 -4.2342 -0.1289 C 0 0 0 0 0 0 6.3864 -4.7359 -0.2779 C 0 0 0 0 0 0 7.5004 -3.9498 0.0682 C 0 0 0 0 0 0 7.3126 -2.6479 0.5630 C 0 0 0 0 0 0 6.0104 -2.1326 0.7015 C 0 0 0 0 0 0 4.8797 -2.9090 0.3528 C 0 0 0 0 0 0 3.5135 -2.3018 0.5213 C 0 0 0 0 0 0 2.6475 -2.8511 1.1964 O 0 0 0 0 0 0 3.3701 -1.1228 -0.1096 N 0 0 0 0 0 0 2.2436 -0.2568 -0.1774 C 0 0 0 0 0 0 2.4698 1.0524 -0.6540 C 0 0 0 0 0 0 1.4055 1.9663 -0.7699 C 0 0 0 0 0 0 0.0986 1.5822 -0.4206 C 0 0 0 0 0 0 -0.1402 0.2731 0.0710 C 0 0 0 0 0 0 0.9262 -0.6412 0.1758 C 0 0 0 0 0 0 -1.4036 -0.1306 0.4394 O 0 0 0 0 0 0 -2.3245 0.9340 0.6454 C 0 0 0 0 0 0 -2.2273 1.9256 -0.5242 C 0 0 0 0 0 0 -0.9226 2.4940 -0.5602 O 0 0 0 0 0 0 5.2560 -10.4253 1.1844 H 0 0 0 0 0 0 5.2456 -9.8623 -1.2418 H 0 0 0 0 0 0 4.5597 -7.5935 -1.9850 H 0 0 0 0 0 0 4.5843 -8.7204 2.8565 H 0 0 0 0 0 0 6.5505 -5.7299 -0.6660 H 0 0 0 0 0 0 8.4985 -4.3479 -0.0444 H 0 0 0 0 0 0 8.1668 -2.0459 0.8396 H 0 0 0 0 0 0 5.8807 -1.1355 1.0984 H 0 0 0 0 0 0 4.1987 -0.8108 -0.5876 H 0 0 0 0 0 0 3.4625 1.3720 -0.9347 H 0 0 0 0 0 0 1.5873 2.9654 -1.1370 H 0 0 0 0 0 0 0.7014 -1.6347 0.5329 H 0 0 0 0 0 0 -3.3313 0.5218 0.7128 H 0 0 0 0 0 0 -2.1129 1.4294 1.5941 H 0 0 0 0 0 0 -2.4414 1.4292 -1.4718 H 0 0 0 0 0 0 -2.9579 2.7258 -0.4059 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 3 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03352292 > 44.5152 > 0.00012169 > 1 > ZINC03352292-1765 $$$$ ZINC03356527 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.2148 7.8425 -1.2333 C 0 0 0 0 0 0 0.1607 7.0855 0.0540 C 0 0 0 0 0 0 -0.3524 7.8487 1.2892 C 0 0 0 0 0 0 1.6973 6.9986 0.1379 C 0 0 0 0 0 0 -0.4476 5.6957 0.0241 C 0 0 0 0 0 0 0.2083 4.4305 0.0720 C 0 0 0 0 0 0 -0.8273 3.5404 0.0192 C 0 0 0 0 0 0 -2.0149 4.2378 -0.0708 N 0 0 0 0 0 0 -1.7694 5.5646 -0.0477 N 0 0 0 0 0 0 -3.3434 3.7572 -0.1501 C 0 0 0 0 0 0 -3.6782 2.7190 -1.0480 C 0 0 0 0 0 0 -4.9990 2.2328 -1.1074 C 0 0 0 0 0 0 -5.9916 2.7868 -0.2756 C 0 0 0 0 0 0 -5.6658 3.8330 0.6094 C 0 0 0 0 0 0 -4.3452 4.3196 0.6694 C 0 0 0 0 0 0 -0.7862 2.1842 0.0837 N 0 0 0 0 0 0 0.2758 1.3651 0.0030 C 0 0 0 0 0 0 1.4452 1.7372 -0.0550 O 0 0 0 0 0 0 -0.0275 -0.1011 0.0771 C 0 0 0 0 0 0 0.8753 -0.9781 0.7129 C 0 0 0 0 0 0 0.5830 -2.3536 0.7467 C 0 0 0 0 0 0 -0.5985 -2.8027 0.1286 C 0 0 0 0 0 0 -1.4623 -1.9773 -0.4993 N 0 0 0 0 0 0 -1.1692 -0.6622 -0.5322 C 0 0 0 0 0 0 1.7590 -3.5755 1.6092 Br 0 0 0 0 0 0 -1.2960 7.9543 -1.3256 H 0 0 0 0 0 0 0.2201 8.8418 -1.2529 H 0 0 0 0 0 0 0.1326 7.3098 -2.1190 H 0 0 0 0 0 0 -0.1038 7.3204 2.2100 H 0 0 0 0 0 0 0.0785 8.8480 1.3509 H 0 0 0 0 0 0 -1.4370 7.9613 1.2622 H 0 0 0 0 0 0 2.1133 6.4676 -0.7192 H 0 0 0 0 0 0 2.1515 7.9895 0.1586 H 0 0 0 0 0 0 2.0182 6.4745 1.0388 H 0 0 0 0 0 0 1.2656 4.2233 0.1462 H 0 0 0 0 0 0 -2.9301 2.3076 -1.7096 H 0 0 0 0 0 0 -5.2551 1.4421 -1.7983 H 0 0 0 0 0 0 -7.0063 2.4175 -0.3242 H 0 0 0 0 0 0 -6.4286 4.2666 1.2400 H 0 0 0 0 0 0 -4.0947 5.1258 1.3447 H 0 0 0 0 0 0 -1.6893 1.7516 0.1873 H 0 0 0 0 0 0 1.7785 -0.6052 1.1746 H 0 0 0 0 0 0 -0.8566 -3.8514 0.1364 H 0 0 0 0 0 0 -1.8801 -0.0412 -1.0581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 M END > ZINC03356527 > -26.3997 > 9.83454e-05 > 1 > ZINC03356527-1766 $$$$ ZINC03356675 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 4.5668 -9.3450 6.7473 C 0 0 0 0 0 0 5.6031 -9.0278 7.6444 C 0 0 0 0 0 0 6.5328 -8.0200 7.3211 C 0 0 0 0 0 0 6.4424 -7.3171 6.0973 C 0 0 0 0 0 0 5.3930 -7.6432 5.2085 C 0 0 0 0 0 0 4.4621 -8.6510 5.5280 C 0 0 0 0 0 0 7.3927 -6.2600 5.7527 C 0 0 0 0 0 0 7.1536 -5.1499 4.9754 C 0 0 0 0 0 0 8.3368 -4.3272 4.8411 C 0 0 0 0 0 0 8.5987 -3.1146 4.1671 C 0 0 0 0 0 0 9.8303 -2.5642 4.2169 N 0 0 0 0 0 0 10.7842 -3.1832 4.9087 C 0 0 0 0 0 0 10.7023 -4.3193 5.5945 N 0 0 0 0 0 0 9.4568 -4.8657 5.5372 C 0 0 0 0 0 0 9.0343 -6.3661 6.3432 S 0 0 0 0 0 0 7.5976 -2.4866 3.4592 O 0 0 0 0 0 0 7.9315 -1.2781 2.7717 C 0 0 0 0 0 0 6.6973 -0.7402 2.0484 C 0 0 0 0 0 0 6.8004 0.2643 1.3489 O 0 0 0 0 0 0 5.5553 -1.4207 2.2501 N 0 0 0 0 0 0 4.2459 -1.1952 1.7430 C 0 0 0 0 0 0 3.9597 -0.3219 0.6534 C 0 0 0 0 0 0 2.6359 -0.1525 0.1875 C 0 0 0 0 0 0 1.6171 -0.8738 0.8264 C 0 0 0 0 0 0 1.8857 -1.7263 1.8753 C 0 0 0 0 0 0 3.1904 -1.9132 2.3580 C 0 0 0 0 0 0 0.7318 -2.2973 2.3050 O 0 0 0 0 0 0 -0.2836 -1.7699 1.4894 C 0 0 0 0 0 0 0.2862 -0.8812 0.5631 O 0 0 0 0 0 0 3.8537 -10.1185 6.9944 H 0 0 0 0 0 0 5.6854 -9.5562 8.5833 H 0 0 0 0 0 0 7.3140 -7.7876 8.0297 H 0 0 0 0 0 0 5.3021 -7.1269 4.2646 H 0 0 0 0 0 0 3.6685 -8.8927 4.8358 H 0 0 0 0 0 0 6.2059 -4.9046 4.5216 H 0 0 0 0 0 0 11.7499 -2.6991 4.9149 H 0 0 0 0 0 0 8.7181 -1.4565 2.0366 H 0 0 0 0 0 0 8.2830 -0.5181 3.4715 H 0 0 0 0 0 0 5.6641 -2.1900 2.8933 H 0 0 0 0 0 0 4.7409 0.2276 0.1505 H 0 0 0 0 0 0 2.4143 0.5094 -0.6363 H 0 0 0 0 0 0 3.3647 -2.5882 3.1823 H 0 0 0 0 0 0 -1.0099 -1.2387 2.1059 H 0 0 0 0 0 0 -0.7854 -2.5797 0.9583 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03356675 > -30.1455 > 0.000108306 > 1 > ZINC03356675-1767 $$$$ ZINC03357307 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.5975 -5.1060 -3.1616 C 0 0 0 0 0 0 -4.0620 -4.3104 -1.9895 C 0 0 0 0 0 0 -3.4496 -4.9703 -0.9054 C 0 0 0 0 0 0 -2.9650 -4.2283 0.1880 C 0 0 0 0 0 0 -3.0864 -2.8251 0.2000 C 0 0 0 0 0 0 -3.6876 -2.1499 -0.8898 C 0 0 0 0 0 0 -4.1838 -2.9055 -1.9752 C 0 0 0 0 0 0 -3.8375 -0.6538 -0.8936 C 0 0 0 0 0 0 -4.7493 -0.1172 -1.5218 O 0 0 0 0 0 0 -2.8595 0.0039 -0.2500 N 0 0 0 0 0 0 -2.6623 1.4005 -0.0340 C 0 0 0 0 0 0 -3.7323 2.3246 -0.1379 C 0 0 0 0 0 0 -3.5299 3.6943 0.1062 C 0 0 0 0 0 0 -2.2584 4.1625 0.4738 C 0 0 0 0 0 0 -1.1882 3.2581 0.5927 C 0 0 0 0 0 0 -1.3668 1.8767 0.3334 C 0 0 0 0 0 0 -0.1857 0.9478 0.4866 C 0 0 0 0 0 0 -0.3370 -0.1904 0.9345 O 0 0 0 0 0 0 0.9754 1.4403 0.0334 N 0 0 0 0 0 0 2.2448 0.8316 0.0536 C 0 0 0 0 0 0 3.2790 1.5131 -0.4411 N 0 0 0 0 0 0 4.4742 0.7928 -0.3576 C 0 0 0 0 0 0 4.3236 -0.4468 0.2143 C 0 0 0 0 0 0 2.6710 -0.7635 0.6717 S 0 0 0 0 0 0 5.7391 1.4042 -0.8702 C 0 0 0 0 0 0 -5.6435 -5.3633 -2.9936 H 0 0 0 0 0 0 -4.5294 -4.5303 -4.0852 H 0 0 0 0 0 0 -4.0331 -6.0288 -3.2982 H 0 0 0 0 0 0 -3.3554 -6.0467 -0.9044 H 0 0 0 0 0 0 -2.5032 -4.7370 1.0219 H 0 0 0 0 0 0 -2.7187 -2.2795 1.0576 H 0 0 0 0 0 0 -4.6610 -2.3967 -2.8018 H 0 0 0 0 0 0 -2.1237 -0.5904 0.1132 H 0 0 0 0 0 0 -4.7309 2.0033 -0.3944 H 0 0 0 0 0 0 -4.3583 4.3827 0.0214 H 0 0 0 0 0 0 -2.1079 5.2138 0.6746 H 0 0 0 0 0 0 -0.2262 3.6407 0.9024 H 0 0 0 0 0 0 0.9468 2.3604 -0.3715 H 0 0 0 0 0 0 5.0798 -1.1956 0.3953 H 0 0 0 0 0 0 5.6554 1.6480 -1.9294 H 0 0 0 0 0 0 5.9735 2.3255 -0.3368 H 0 0 0 0 0 0 6.5874 0.7299 -0.7531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03357307 > -0.184843 > 9.89484e-05 > 1 > ZINC03357307-1768 $$$$ ZINC03359426 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.1623 0.0476 4.6003 C 0 0 0 0 0 0 0.4910 1.2526 4.3169 C 0 0 0 0 0 0 -0.0810 1.4592 3.0467 C 0 0 0 0 0 0 0.0178 0.4605 2.0546 C 0 0 0 0 0 0 0.6898 -0.7461 2.3422 C 0 0 0 0 0 0 1.2610 -0.9516 3.6130 C 0 0 0 0 0 0 -0.5853 0.6846 0.6784 C 0 0 0 0 0 0 0.4684 1.0870 -0.3725 C 0 0 1 0 0 0 1.1197 0.2486 -0.6226 H 0 0 0 0 0 0 -0.1376 1.6660 -1.6350 C 0 0 0 0 0 0 -0.9686 1.0789 -2.3280 O 0 0 0 0 0 0 0.3517 2.8976 -1.8180 N 0 0 0 0 0 0 1.2051 3.2280 -0.8375 C 0 0 0 0 0 0 1.8247 4.2817 -0.7258 O 0 0 0 0 0 0 1.2726 2.2210 0.0349 N 0 0 0 0 0 0 0.1624 3.6919 -3.0353 C 0 0 0 0 0 0 0.5737 2.9517 -4.2751 C 0 0 0 0 0 0 -0.1380 2.8179 -5.4386 C 0 0 0 0 0 0 0.7182 1.8598 -6.6152 S 0 0 0 0 0 0 2.0467 1.6761 -5.4663 C 0 0 0 0 0 0 1.8137 2.3071 -4.3098 N 0 0 0 0 0 0 3.2576 0.9135 -5.7832 C 0 0 0 0 0 0 4.3658 0.9635 -4.9068 C 0 0 0 0 0 0 5.5397 0.2384 -5.1908 C 0 0 0 0 0 0 5.6170 -0.5472 -6.3560 C 0 0 0 0 0 0 4.5195 -0.6063 -7.2353 C 0 0 0 0 0 0 3.3458 0.1198 -6.9509 C 0 0 0 0 0 0 1.6000 -0.1110 5.5754 H 0 0 0 0 0 0 0.4143 2.0187 5.0751 H 0 0 0 0 0 0 -0.5923 2.3884 2.8389 H 0 0 0 0 0 0 0.7709 -1.5183 1.5904 H 0 0 0 0 0 0 1.7746 -1.8769 3.8310 H 0 0 0 0 0 0 -1.3670 1.4432 0.7490 H 0 0 0 0 0 0 -1.0889 -0.2295 0.3596 H 0 0 0 0 0 0 1.8384 2.2335 0.8693 H 0 0 0 0 0 0 -0.8915 3.9653 -3.0929 H 0 0 0 0 0 0 0.7080 4.6351 -2.9769 H 0 0 0 0 0 0 -1.1166 3.2091 -5.6709 H 0 0 0 0 0 0 4.3176 1.5655 -4.0105 H 0 0 0 0 0 0 6.3802 0.2869 -4.5137 H 0 0 0 0 0 0 6.5170 -1.1037 -6.5748 H 0 0 0 0 0 0 4.5768 -1.2099 -8.1296 H 0 0 0 0 0 0 2.5168 0.0543 -7.6393 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03359426 > 8_S_15_10_7_9 > -17.6028 > 6.0451e-05 > 1 > 8_S_15_10_7_9 > 8_S_15_10_7_9 > ZINC03359426-1769 $$$$ ZINC03359428 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 5.6366 -2.5880 -0.3657 C 0 0 0 0 0 0 4.4942 -3.4053 -0.2662 C 0 0 0 0 0 0 3.2400 -2.9177 -0.6817 C 0 0 0 0 0 0 3.1243 -1.6100 -1.1981 C 0 0 0 0 0 0 4.2713 -0.7939 -1.2981 C 0 0 0 0 0 0 5.5248 -1.2826 -0.8819 C 0 0 0 0 0 0 1.7677 -1.0821 -1.6326 C 0 0 0 0 0 0 0.9006 -0.6236 -0.4431 C 0 0 2 0 0 0 0.5554 -1.4735 0.1468 H 0 0 0 0 0 0 -0.2790 0.2326 -0.8594 C 0 0 0 0 0 0 -1.1540 -0.1410 -1.6402 O 0 0 0 0 0 0 -0.1823 1.4176 -0.2515 N 0 0 0 0 0 0 0.9107 1.4734 0.5278 C 0 0 0 0 0 0 1.2805 2.4263 1.2077 O 0 0 0 0 0 0 1.5765 0.3225 0.4208 N 0 0 0 0 0 0 -1.2486 2.4224 -0.2540 C 0 0 0 0 0 0 -1.8179 2.6530 1.1155 C 0 0 0 0 0 0 -2.0058 3.8544 1.7474 C 0 0 0 0 0 0 -2.6806 3.6496 3.3405 S 0 0 0 0 0 0 -2.6923 1.9020 3.0867 C 0 0 0 0 0 0 -2.2196 1.5565 1.8837 N 0 0 0 0 0 0 -3.1805 0.9657 4.1033 C 0 0 0 0 0 0 -3.3598 -0.3968 3.7717 C 0 0 0 0 0 0 -3.8277 -1.3145 4.7326 C 0 0 0 0 0 0 -4.1203 -0.8782 6.0383 C 0 0 0 0 0 0 -3.9440 0.4756 6.3808 C 0 0 0 0 0 0 -3.4765 1.3931 5.4190 C 0 0 0 0 0 0 6.5988 -2.9628 -0.0474 H 0 0 0 0 0 0 4.5804 -4.4074 0.1285 H 0 0 0 0 0 0 2.3686 -3.5519 -0.6011 H 0 0 0 0 0 0 4.1960 0.2101 -1.6909 H 0 0 0 0 0 0 6.4017 -0.6560 -0.9592 H 0 0 0 0 0 0 1.2447 -1.8636 -2.1865 H 0 0 0 0 0 0 1.9120 -0.2643 -2.3411 H 0 0 0 0 0 0 2.4439 0.1259 0.8957 H 0 0 0 0 0 0 -0.8316 3.3493 -0.6488 H 0 0 0 0 0 0 -2.0495 2.1434 -0.9407 H 0 0 0 0 0 0 -1.7745 4.8435 1.3828 H 0 0 0 0 0 0 -3.1400 -0.7414 2.7712 H 0 0 0 0 0 0 -3.9623 -2.3527 4.4658 H 0 0 0 0 0 0 -4.4792 -1.5814 6.7762 H 0 0 0 0 0 0 -4.1666 0.8117 7.3832 H 0 0 0 0 0 0 -3.3454 2.4249 5.7081 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03359428 > 8_R_15_10_7_9 > -17.6139 > 0.000109484 > 1 > 8_R_15_10_7_9 > 8_R_15_10_7_9 > ZINC03359428-1770 $$$$ ZINC03359595 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.7674 -1.4479 0.0080 C 0 0 0 0 0 0 0.2893 -0.3621 0.0070 C 0 0 0 0 0 0 -0.0925 0.9948 0.0214 C 0 0 0 0 0 0 0.8886 2.0048 0.0177 C 0 0 0 0 0 0 2.2635 1.6918 -0.0019 C 0 0 0 0 0 0 2.6279 0.3131 -0.0186 C 0 0 0 0 0 0 1.6560 -0.7044 -0.0150 C 0 0 0 0 0 0 4.3835 0.1659 -0.0429 S 0 0 0 0 0 0 4.4842 1.9294 -0.0285 C 0 0 0 0 0 0 3.3214 2.5937 -0.0076 N 0 0 0 0 0 0 5.7458 2.5667 -0.0391 N 0 0 0 0 0 0 6.0716 3.8661 -0.0318 C 0 0 0 0 0 0 5.2888 4.8150 -0.0134 O 0 0 0 0 0 0 7.5519 4.0397 -0.0493 C 0 0 0 0 0 0 8.2635 5.2144 -0.0481 C 0 0 0 0 0 0 9.6015 4.9245 -0.0678 O 0 0 0 0 0 0 9.6651 3.5636 -0.0806 C 0 0 0 0 0 0 8.4630 2.9839 -0.0703 N 0 0 0 0 0 0 10.9787 2.9250 -0.1031 C 0 0 0 0 0 0 12.1575 3.7035 -0.1114 C 0 0 0 0 0 0 13.4216 3.0810 -0.1331 C 0 0 0 0 0 0 13.5148 1.6759 -0.1467 C 0 0 0 0 0 0 12.3442 0.8932 -0.1385 C 0 0 0 0 0 0 11.0806 1.5164 -0.1168 C 0 0 0 0 0 0 7.8691 6.6544 -0.0303 C 0 0 0 0 0 0 -1.0271 -1.7224 -1.0149 H 0 0 0 0 0 0 -0.4115 -2.3404 0.5237 H 0 0 0 0 0 0 -1.6737 -1.1106 0.5122 H 0 0 0 0 0 0 -1.1386 1.2674 0.0349 H 0 0 0 0 0 0 0.5995 3.0443 0.0293 H 0 0 0 0 0 0 1.9674 -1.7383 -0.0298 H 0 0 0 0 0 0 6.5663 1.9762 -0.0548 H 0 0 0 0 0 0 12.0950 4.7824 -0.1011 H 0 0 0 0 0 0 14.3195 3.6822 -0.1394 H 0 0 0 0 0 0 14.4843 1.1986 -0.1633 H 0 0 0 0 0 0 12.4148 -0.1850 -0.1489 H 0 0 0 0 0 0 10.1842 0.9130 -0.1106 H 0 0 0 0 0 0 7.2825 6.8821 0.8600 H 0 0 0 0 0 0 8.7439 7.3046 -0.0358 H 0 0 0 0 0 0 7.2599 6.8976 -0.9012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03359595 > 3.45408 > 7.36144e-05 > 1 > ZINC03359595-1771 $$$$ ZINC03364823 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.8215 3.2179 0.0669 C 0 0 0 0 0 0 1.3033 1.8162 0.0198 C 0 0 0 0 0 0 0.0207 1.3526 -0.0144 C 0 0 0 0 0 0 0.0541 -0.0712 -0.0577 C 0 0 0 0 0 0 1.3774 -0.4495 -0.0398 C 0 0 0 0 0 0 2.1449 0.7132 0.0015 N 0 0 0 0 0 0 3.5570 0.7742 0.0064 C 0 0 0 0 0 0 4.2596 0.5456 -1.1950 C 0 0 0 0 0 0 5.6674 0.5999 -1.2120 C 0 0 0 0 0 0 6.3743 0.8837 -0.0268 C 0 0 0 0 0 0 5.6730 1.1131 1.1739 C 0 0 0 0 0 0 4.2657 1.0595 1.1950 C 0 0 0 0 0 0 3.6083 1.2847 2.3583 F 0 0 0 0 0 0 2.0095 -1.8140 -0.0542 C 0 0 0 0 0 0 -1.0843 -1.0262 -0.1161 C 0 0 0 0 0 0 -0.9378 -2.2455 -0.2179 O 0 0 0 0 0 0 -2.4760 -0.3986 -0.0495 C 0 0 0 0 0 0 -3.8191 -1.6247 -0.0946 S 0 0 0 0 0 0 -5.2489 -0.5213 -0.0242 C 0 0 0 0 0 0 -6.4202 -1.2796 -0.0476 N 0 0 0 0 0 0 -6.3582 -2.2824 -0.0964 H 0 0 0 0 0 0 -7.6519 -0.7524 -0.0086 C 0 0 0 0 0 0 -8.6667 -1.4462 -0.0314 O 0 0 0 0 0 0 -7.7031 0.7450 0.0645 C 0 0 0 0 0 0 -8.9289 1.4414 0.1121 C 0 0 0 0 0 0 -8.9339 2.8483 0.1806 C 0 0 0 0 0 0 -7.7159 3.5555 0.2015 C 0 0 0 0 0 0 -6.4916 2.8598 0.1538 C 0 0 0 0 0 0 -6.4759 1.4516 0.0850 C 0 0 0 0 0 0 -5.2440 0.7774 0.0383 N 0 0 0 0 0 0 2.3280 3.4126 1.0126 H 0 0 0 0 0 0 2.5275 3.4028 -0.7430 H 0 0 0 0 0 0 1.0084 3.9374 -0.0292 H 0 0 0 0 0 0 -0.8575 1.9822 -0.0119 H 0 0 0 0 0 0 3.7122 0.3281 -2.1006 H 0 0 0 0 0 0 6.2034 0.4236 -2.1339 H 0 0 0 0 0 0 7.4542 0.9254 -0.0373 H 0 0 0 0 0 0 6.2104 1.3309 2.0848 H 0 0 0 0 0 0 1.8878 -2.2828 -1.0307 H 0 0 0 0 0 0 3.0737 -1.7922 0.1764 H 0 0 0 0 0 0 1.5417 -2.4635 0.6860 H 0 0 0 0 0 0 -2.5563 0.1854 0.8670 H 0 0 0 0 0 0 -2.5922 0.2882 -0.8875 H 0 0 0 0 0 0 -9.8620 0.8955 0.0961 H 0 0 0 0 0 0 -9.8719 3.3835 0.2174 H 0 0 0 0 0 0 -7.7198 4.6344 0.2543 H 0 0 0 0 0 0 -5.5626 3.4112 0.1705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 30 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 M END > ZINC03364823 > 0.675872 > 0.000108364 > 1 > ZINC03364823-1772 $$$$ ZINC03364823 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.5839 3.2157 -0.1800 C 0 0 0 0 0 0 1.1271 1.7927 -0.1288 C 0 0 0 0 0 0 -0.1330 1.2705 -0.1534 C 0 0 0 0 0 0 -0.0371 -0.1500 -0.0889 C 0 0 0 0 0 0 1.3007 -0.4654 -0.0170 C 0 0 0 0 0 0 2.0159 0.7304 -0.0471 N 0 0 0 0 0 0 3.4239 0.8541 -0.0180 C 0 0 0 0 0 0 4.1661 0.5458 -1.1771 C 0 0 0 0 0 0 5.5703 0.6602 -1.1687 C 0 0 0 0 0 0 6.2342 1.0840 -0.0005 C 0 0 0 0 0 0 5.4933 1.3933 1.1578 C 0 0 0 0 0 0 4.0895 1.2799 1.1534 C 0 0 0 0 0 0 3.3933 1.5838 2.2755 F 0 0 0 0 0 0 1.9926 -1.7973 0.0828 C 0 0 0 0 0 0 -1.1288 -1.1605 -0.1014 C 0 0 0 0 0 0 -0.9232 -2.3736 -0.1453 O 0 0 0 0 0 0 -2.5489 -0.5924 -0.0430 C 0 0 0 0 0 0 -3.8396 -1.8710 -0.1749 S 0 0 0 0 0 0 -5.4044 -0.9340 -0.1636 C 0 0 0 0 0 0 -6.5659 -1.4667 -0.4034 N 0 0 0 0 0 0 -4.3359 0.7932 0.3659 H 0 0 0 0 0 0 -7.7118 -0.6623 -0.3749 C 0 0 0 0 0 0 -8.8417 -1.0985 -0.5927 O 0 0 0 0 0 0 -7.5433 0.8106 -0.0618 C 0 0 0 0 0 0 -8.6412 1.6970 -0.0144 C 0 0 0 0 0 0 -8.4340 3.0587 0.2850 C 0 0 0 0 0 0 -7.1329 3.5382 0.5379 C 0 0 0 0 0 0 -6.0324 2.6596 0.4923 C 0 0 0 0 0 0 -6.2435 1.2987 0.1913 C 0 0 0 0 0 0 -5.2358 0.4146 0.1332 N 0 0 0 0 0 0 2.0494 3.5079 0.7617 H 0 0 0 0 0 0 2.3091 3.3666 -0.9799 H 0 0 0 0 0 0 0.7456 3.8887 -0.3598 H 0 0 0 0 0 0 -1.0348 1.8608 -0.2191 H 0 0 0 0 0 0 3.6521 0.2203 -2.0699 H 0 0 0 0 0 0 6.1368 0.4221 -2.0580 H 0 0 0 0 0 0 7.3113 1.1717 0.0084 H 0 0 0 0 0 0 5.9979 1.7182 2.0555 H 0 0 0 0 0 0 1.9365 -2.3309 -0.8661 H 0 0 0 0 0 0 3.0431 -1.7107 0.3571 H 0 0 0 0 0 0 1.5219 -2.4218 0.8423 H 0 0 0 0 0 0 -2.6603 -0.0580 0.8995 H 0 0 0 0 0 0 -2.6691 0.1180 -0.8605 H 0 0 0 0 0 0 -9.6418 1.3360 -0.2059 H 0 0 0 0 0 0 -9.2760 3.7352 0.3212 H 0 0 0 0 0 0 -6.9807 4.5828 0.7677 H 0 0 0 0 0 0 -5.0418 3.0425 0.6886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 30 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 M END > ZINC03364823 > 19.7206 > 9.3448e-05 > 1 > ZINC03364823-1773 $$$$ ZINC03364823 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.6350 3.2227 0.0238 C 0 0 0 0 0 0 1.1586 1.8060 -0.0129 C 0 0 0 0 0 0 -0.1097 1.3050 -0.0559 C 0 0 0 0 0 0 -0.0353 -0.1175 -0.0859 C 0 0 0 0 0 0 1.2980 -0.4570 -0.0481 C 0 0 0 0 0 0 2.0317 0.7275 -0.0110 N 0 0 0 0 0 0 3.4416 0.8278 0.0059 C 0 0 0 0 0 0 4.1625 0.5783 -1.1805 C 0 0 0 0 0 0 5.5684 0.6701 -1.1868 C 0 0 0 0 0 0 6.2556 1.0126 -0.0055 C 0 0 0 0 0 0 5.5363 1.2633 1.1802 C 0 0 0 0 0 0 4.1307 1.1722 1.1905 C 0 0 0 0 0 0 3.4568 1.4195 2.3397 F 0 0 0 0 0 0 1.9677 -1.8036 -0.0403 C 0 0 0 0 0 0 -1.1459 -1.1062 -0.1510 C 0 0 0 0 0 0 -0.9592 -2.3205 -0.2466 O 0 0 0 0 0 0 -2.5528 -0.5167 -0.0973 C 0 0 0 0 0 0 -3.8716 -1.7682 -0.1906 S 0 0 0 0 0 0 -5.3169 -0.7436 -0.0875 C 0 0 0 0 0 0 -6.4704 -1.3895 -0.1248 N 0 0 0 0 0 0 -9.5110 -0.7324 0.0083 H 0 0 0 0 0 0 -7.5819 -0.6513 -0.0485 C 0 0 0 0 0 0 -8.7756 -1.3104 -0.0840 O 0 0 0 0 0 0 -7.5294 0.7516 0.0657 C 0 0 0 0 0 0 -8.6815 1.5683 0.1473 C 0 0 0 0 0 0 -8.5419 2.9647 0.2604 C 0 0 0 0 0 0 -7.2601 3.5434 0.2916 C 0 0 0 0 0 0 -6.1193 2.7228 0.2087 C 0 0 0 0 0 0 -6.2344 1.3239 0.0949 C 0 0 0 0 0 0 -5.1315 0.5658 0.0169 N 0 0 0 0 0 0 2.1141 3.4460 0.9773 H 0 0 0 0 0 0 2.3534 3.4159 -0.7732 H 0 0 0 0 0 0 0.8037 3.9163 -0.1016 H 0 0 0 0 0 0 -1.0072 1.9065 -0.0699 H 0 0 0 0 0 0 3.6299 0.3149 -2.0829 H 0 0 0 0 0 0 6.1179 0.4768 -2.0972 H 0 0 0 0 0 0 7.3340 1.0828 -0.0075 H 0 0 0 0 0 0 6.0585 1.5258 2.0881 H 0 0 0 0 0 0 1.8785 -2.2817 -1.0158 H 0 0 0 0 0 0 3.0256 -1.7509 0.2125 H 0 0 0 0 0 0 1.5023 -2.4611 0.6942 H 0 0 0 0 0 0 -2.6614 0.0447 0.8301 H 0 0 0 0 0 0 -2.6723 0.1842 -0.9226 H 0 0 0 0 0 0 -9.6747 1.1477 0.1240 H 0 0 0 0 0 0 -9.4190 3.5963 0.3235 H 0 0 0 0 0 0 -7.1514 4.6152 0.3787 H 0 0 0 0 0 0 -5.1335 3.1610 0.2321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 30 2 0 0 0 19 20 1 0 0 0 20 22 2 0 0 0 21 23 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 M END > ZINC03364823 > -87.6992 > 7.80938e-05 > 1 > ZINC03364823-1774 $$$$ ZINC03366580 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 0.4464 2.9733 -1.9279 C 0 0 0 0 0 0 -0.6150 2.0546 -1.8262 C 0 0 0 0 0 0 -1.8055 2.4244 -1.1707 C 0 0 0 0 0 0 -1.9481 3.7143 -0.6102 C 0 0 0 0 0 0 -0.8760 4.6299 -0.7179 C 0 0 0 0 0 0 0.3153 4.2606 -1.3736 C 0 0 0 0 0 0 -3.2011 4.0824 0.0520 C 0 0 0 0 0 0 -4.3500 3.4075 -0.0534 N 0 0 0 0 0 0 -5.4067 4.0074 0.6351 C 0 0 0 0 0 0 -5.0336 5.1342 1.3204 C 0 0 0 0 0 0 -3.3461 5.5050 1.0869 S 0 0 0 0 0 0 -6.7765 3.4001 0.5415 C 0 0 0 0 0 0 -7.1579 3.1293 -0.8479 N 0 0 0 0 0 0 -7.1906 4.0597 -1.8090 C 0 0 0 0 0 0 -7.1484 5.2812 -1.6515 O 0 0 0 0 0 0 -7.3316 3.3658 -3.1639 C 0 0 1 0 0 0 -8.6356 3.8099 -3.8655 C 0 0 0 0 0 0 -8.5371 3.6438 -5.3819 C 0 0 0 0 0 0 -7.4609 4.4234 -5.8814 O 0 0 0 0 0 0 -6.2303 4.1474 -5.3348 C 0 0 0 0 0 0 -6.0878 3.5979 -4.0344 C 0 0 0 0 0 0 -4.7915 3.2702 -3.5670 C 0 0 0 0 0 0 -3.6551 3.5365 -4.3528 C 0 0 0 0 0 0 -3.8023 4.1227 -5.6225 C 0 0 0 0 0 0 -5.0875 4.4237 -6.1104 C 0 0 0 0 0 0 -7.4132 1.9964 -2.6899 N 0 0 0 0 0 0 -7.2502 1.8982 -1.3688 C 0 0 0 0 0 0 -7.2046 0.8350 -0.7571 O 0 0 0 0 0 0 1.3605 2.6907 -2.4304 H 0 0 0 0 0 0 -0.5176 1.0653 -2.2497 H 0 0 0 0 0 0 -2.6152 1.7123 -1.0973 H 0 0 0 0 0 0 -0.9579 5.6257 -0.3085 H 0 0 0 0 0 0 1.1285 4.9676 -1.4528 H 0 0 0 0 0 0 -5.6503 5.7846 1.9216 H 0 0 0 0 0 0 -6.8196 2.4916 1.1445 H 0 0 0 0 0 0 -7.5186 4.0746 0.9698 H 0 0 0 0 0 0 -9.5017 3.2784 -3.4699 H 0 0 0 0 0 0 -8.8212 4.8690 -3.6747 H 0 0 0 0 0 0 -8.3947 2.5963 -5.6523 H 0 0 0 0 0 0 -9.4597 3.9744 -5.8593 H 0 0 0 0 0 0 -4.6512 2.8289 -2.5920 H 0 0 0 0 0 0 -2.6702 3.3002 -3.9742 H 0 0 0 0 0 0 -2.9314 4.3352 -6.2251 H 0 0 0 0 0 0 -5.2016 4.8592 -7.0923 H 0 0 0 0 0 0 -7.4337 1.1956 -3.2993 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 27 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 M END > ZINC03366580 > 16_R_26_14_21_17 > -16.6526 > 0.000114963 > 1 > 16_R_26_14_21_17 > 16_R_26_14_21_17 > ZINC03366580-1775 $$$$ ZINC03366583 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -3.4440 -0.6615 6.3370 C 0 0 0 0 0 0 -3.5210 0.7358 6.4901 C 0 0 0 0 0 0 -3.2643 1.5825 5.3932 C 0 0 0 0 0 0 -2.9279 1.0385 4.1322 C 0 0 0 0 0 0 -2.8532 -0.3656 3.9899 C 0 0 0 0 0 0 -3.1099 -1.2124 5.0856 C 0 0 0 0 0 0 -2.6515 1.8982 2.9802 C 0 0 0 0 0 0 -2.0345 1.5069 1.8610 N 0 0 0 0 0 0 -1.9030 2.5284 0.9165 C 0 0 0 0 0 0 -2.4414 3.7183 1.3322 C 0 0 0 0 0 0 -3.1235 3.5983 2.9323 S 0 0 0 0 0 0 -1.2195 2.2399 -0.3894 C 0 0 0 0 0 0 0.0178 1.4808 -0.1985 N 0 0 0 0 0 0 0.1280 0.1688 -0.4268 C 0 0 0 0 0 0 -0.6705 -0.5400 -1.0415 O 0 0 0 0 0 0 1.4377 -0.3297 0.1890 C 0 0 2 0 0 0 2.3786 -0.9357 -0.8694 C 0 0 0 0 0 0 1.9845 -2.3873 -1.1688 C 0 0 0 0 0 0 2.0833 -3.1837 0.0040 O 0 0 0 0 0 0 1.4860 -2.6966 1.1453 C 0 0 0 0 0 0 1.1529 -1.3266 1.3164 C 0 0 0 0 0 0 0.5786 -0.9027 2.5399 C 0 0 0 0 0 0 0.3394 -1.8238 3.5762 C 0 0 0 0 0 0 0.6748 -3.1781 3.4029 C 0 0 0 0 0 0 1.2496 -3.6082 2.1928 C 0 0 0 0 0 0 1.9391 0.9443 0.6716 N 0 0 0 0 0 0 1.0702 1.9402 0.4928 C 0 0 0 0 0 0 1.2415 3.0893 0.8901 O 0 0 0 0 0 0 -3.6417 -1.3103 7.1783 H 0 0 0 0 0 0 -3.7764 1.1599 7.4505 H 0 0 0 0 0 0 -3.3226 2.6513 5.5346 H 0 0 0 0 0 0 -2.5967 -0.7983 3.0326 H 0 0 0 0 0 0 -3.0499 -2.2842 4.9625 H 0 0 0 0 0 0 -2.4686 4.6592 0.8039 H 0 0 0 0 0 0 -0.9726 3.1713 -0.9005 H 0 0 0 0 0 0 -1.9020 1.7095 -1.0555 H 0 0 0 0 0 0 2.3720 -0.3462 -1.7874 H 0 0 0 0 0 0 3.4052 -0.9266 -0.5020 H 0 0 0 0 0 0 0.9760 -2.4609 -1.5761 H 0 0 0 0 0 0 2.6525 -2.8049 -1.9223 H 0 0 0 0 0 0 0.3062 0.1314 2.6961 H 0 0 0 0 0 0 -0.1037 -1.4887 4.5035 H 0 0 0 0 0 0 0.4940 -3.8872 4.1975 H 0 0 0 0 0 0 1.5133 -4.6477 2.0632 H 0 0 0 0 0 0 2.7795 1.0406 1.2173 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 27 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 M END > ZINC03366583 > 16_S_26_14_21_17 > -21.8647 > 0.000147855 > 1 > 16_S_26_14_21_17 > 16_S_26_14_21_17 > ZINC03366583-1776 $$$$ ZINC03366632 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -6.4380 3.3776 -1.1478 C 0 0 0 0 0 0 -7.5962 2.6029 -1.7580 C 0 0 0 0 0 0 -8.3098 3.1715 -2.8347 C 0 0 0 0 0 0 -9.3859 2.4812 -3.4212 C 0 0 0 0 0 0 -9.7576 1.2175 -2.9311 C 0 0 0 0 0 0 -9.0530 0.6415 -1.8573 C 0 0 0 0 0 0 -7.9619 1.3244 -1.2659 C 0 0 0 0 0 0 -7.2201 0.8029 -0.1718 N 0 0 0 0 0 0 -7.1495 -0.4434 0.3303 C 0 0 0 0 0 0 -7.7875 -1.4057 -0.0883 O 0 0 0 0 0 0 -6.1909 -0.6333 1.5089 C 0 0 0 0 0 0 -5.2676 0.4505 1.5430 O 0 0 0 0 0 0 -4.3751 0.5479 2.5413 C 0 0 0 0 0 0 -4.3047 -0.2662 3.4607 O 0 0 0 0 0 0 -3.5070 1.7544 2.3815 C 0 0 0 0 0 0 -3.2152 2.1864 1.0653 C 0 0 0 0 0 0 -2.3988 3.3070 0.8741 C 0 0 0 0 0 0 -1.8772 4.0063 1.8901 N 0 0 0 0 0 0 -2.1375 3.6226 3.1554 C 0 0 0 0 0 0 -2.9545 2.4983 3.4667 C 0 0 0 0 0 0 -3.1935 2.1836 4.8314 C 0 0 0 0 0 0 -2.6260 2.9544 5.8625 C 0 0 0 0 0 0 -1.8139 4.0554 5.5498 C 0 0 0 0 0 0 -1.5798 4.3799 4.2029 C 0 0 0 0 0 0 -2.0463 3.7879 -0.5165 C 0 0 0 0 0 0 -10.2496 3.1870 -4.7363 Cl 0 0 0 0 0 0 -5.5133 2.8044 -1.2199 H 0 0 0 0 0 0 -6.2799 4.3270 -1.6605 H 0 0 0 0 0 0 -6.6326 3.5968 -0.0975 H 0 0 0 0 0 0 -8.0388 4.1432 -3.2207 H 0 0 0 0 0 0 -10.5868 0.6891 -3.3778 H 0 0 0 0 0 0 -9.3772 -0.3251 -1.5030 H 0 0 0 0 0 0 -6.5845 1.4465 0.2743 H 0 0 0 0 0 0 -5.6617 -1.5813 1.3970 H 0 0 0 0 0 0 -6.7735 -0.6795 2.4308 H 0 0 0 0 0 0 -3.5861 1.6466 0.2053 H 0 0 0 0 0 0 -3.8124 1.3521 5.1282 H 0 0 0 0 0 0 -2.8142 2.6981 6.8968 H 0 0 0 0 0 0 -1.3743 4.6504 6.3377 H 0 0 0 0 0 0 -0.9608 5.2269 3.9520 H 0 0 0 0 0 0 -1.1317 3.3034 -0.8581 H 0 0 0 0 0 0 -1.8851 4.8665 -0.5251 H 0 0 0 0 0 0 -2.8440 3.5604 -1.2233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03366632 > -39.4697 > 7.59392e-05 > 1 > ZINC03366632-1777 $$$$ ZINC03366714 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.3368 -3.8487 -0.1854 C 0 0 0 0 0 0 -0.1104 -2.4210 0.0394 C 0 0 0 0 0 0 -1.4132 -2.0180 -0.2724 C 0 0 0 0 0 0 -1.8059 -0.6785 -0.0393 C 0 0 0 0 0 0 -0.8315 0.2154 0.5012 C 0 0 0 0 0 0 -1.0828 1.5915 0.7534 C 0 0 0 0 0 0 -0.0842 2.4261 1.2880 C 0 0 0 0 0 0 1.1859 1.9043 1.5762 C 0 0 0 0 0 0 1.4481 0.5482 1.3204 C 0 0 0 0 0 0 0.4642 -0.3049 0.7850 C 0 0 0 0 0 0 0.8022 -1.5889 0.5582 N 0 0 0 0 0 0 -3.2186 -0.3001 -0.3593 C 0 0 0 0 0 0 -3.8549 0.6033 0.1864 O 0 0 0 0 0 0 -3.7557 -1.0847 -1.3236 O 0 0 0 0 0 0 -5.1087 -0.9265 -1.7495 C 0 0 1 0 0 0 -5.3697 0.1321 -1.8156 H 0 0 0 0 0 0 -5.2205 -1.5149 -3.1666 C 0 0 0 0 0 0 -6.0652 -1.6092 -0.7481 C 0 0 0 0 0 0 -6.5105 -2.7283 -0.9966 O 0 0 0 0 0 0 -6.3523 -0.9119 0.3634 N 0 0 0 0 0 0 -7.1879 -1.2363 1.4654 C 0 0 0 0 0 0 -8.0191 -2.3813 1.5433 C 0 0 0 0 0 0 -8.8114 -2.6042 2.6871 C 0 0 0 0 0 0 -8.7845 -1.6897 3.7575 C 0 0 0 0 0 0 -7.9648 -0.5477 3.6817 C 0 0 0 0 0 0 -7.1731 -0.3236 2.5401 C 0 0 0 0 0 0 -6.3916 0.7808 2.4692 F 0 0 0 0 0 0 0.0414 -4.4704 0.6595 H 0 0 0 0 0 0 -0.1133 -4.2563 -1.0905 H 0 0 0 0 0 0 1.4206 -3.9075 -0.2916 H 0 0 0 0 0 0 -2.1086 -2.7432 -0.6730 H 0 0 0 0 0 0 -2.0355 2.0496 0.5448 H 0 0 0 0 0 0 -0.2952 3.4703 1.4768 H 0 0 0 0 0 0 1.9570 2.5400 1.9875 H 0 0 0 0 0 0 2.4227 0.1376 1.5326 H 0 0 0 0 0 0 -4.5750 -0.9813 -3.8638 H 0 0 0 0 0 0 -4.9309 -2.5665 -3.1831 H 0 0 0 0 0 0 -6.2426 -1.4476 -3.5405 H 0 0 0 0 0 0 -5.8482 -0.0380 0.4695 H 0 0 0 0 0 0 -8.0712 -3.1036 0.7434 H 0 0 0 0 0 0 -9.4413 -3.4808 2.7406 H 0 0 0 0 0 0 -9.3925 -1.8627 4.6339 H 0 0 0 0 0 0 -7.9400 0.1603 4.4966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC03366714 > 15_S_14_18_17_16 > -40.7913 > 9.69515e-05 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC03366714-1778 $$$$ ZINC03366717 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.5015 0.3080 0.3161 C 0 0 0 0 0 0 -1.2648 1.2206 1.2507 C 0 0 0 0 0 0 -2.6613 1.2885 1.2062 C 0 0 0 0 0 0 -3.3482 2.1548 2.0898 C 0 0 0 0 0 0 -2.5686 2.9201 3.0102 C 0 0 0 0 0 0 -3.1316 3.8030 3.9714 C 0 0 0 0 0 0 -2.3142 4.5321 4.8544 C 0 0 0 0 0 0 -0.9195 4.3900 4.7984 C 0 0 0 0 0 0 -0.3534 3.5117 3.8595 C 0 0 0 0 0 0 -1.1523 2.7718 2.9669 C 0 0 0 0 0 0 -0.5299 1.9429 2.1066 N 0 0 0 0 0 0 -4.8403 2.2188 1.9842 C 0 0 0 0 0 0 -5.5347 3.1904 2.2885 O 0 0 0 0 0 0 -5.3705 1.0765 1.4862 O 0 0 0 0 0 0 -6.7729 0.9394 1.2589 C 0 0 2 0 0 0 -7.3407 1.3970 2.0721 H 0 0 0 0 0 0 -7.0983 -0.5641 1.2626 C 0 0 0 0 0 0 -7.1670 1.6270 -0.0661 C 0 0 0 0 0 0 -7.3144 0.9514 -1.0831 O 0 0 0 0 0 0 -7.3239 2.9600 -0.0158 N 0 0 0 0 0 0 -7.6846 3.8850 -1.0318 C 0 0 0 0 0 0 -8.0874 3.5322 -2.3437 C 0 0 0 0 0 0 -8.4266 4.5351 -3.2737 C 0 0 0 0 0 0 -8.3708 5.8927 -2.9044 C 0 0 0 0 0 0 -7.9771 6.2474 -1.6002 C 0 0 0 0 0 0 -7.6381 5.2471 -0.6702 C 0 0 0 0 0 0 -7.2671 5.5937 0.5859 F 0 0 0 0 0 0 -0.5203 -0.7142 0.6933 H 0 0 0 0 0 0 0.5396 0.6201 0.2250 H 0 0 0 0 0 0 -0.9450 0.3190 -0.6794 H 0 0 0 0 0 0 -3.1962 0.6867 0.4839 H 0 0 0 0 0 0 -4.1952 3.9467 4.0667 H 0 0 0 0 0 0 -2.7606 5.2024 5.5770 H 0 0 0 0 0 0 -0.2862 4.9476 5.4736 H 0 0 0 0 0 0 0.7172 3.3900 3.8114 H 0 0 0 0 0 0 -6.8599 -1.0137 2.2262 H 0 0 0 0 0 0 -8.1571 -0.7375 1.0669 H 0 0 0 0 0 0 -6.5295 -1.0947 0.4979 H 0 0 0 0 0 0 -7.0900 3.3910 0.8722 H 0 0 0 0 0 0 -8.1471 2.5038 -2.6647 H 0 0 0 0 0 0 -8.7307 4.2587 -4.2733 H 0 0 0 0 0 0 -8.6309 6.6603 -3.6192 H 0 0 0 0 0 0 -7.9340 7.2859 -1.3074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC03366717 > 15_R_14_18_17_16 > -40.7869 > 9.47093e-05 > 1 > 15_R_14_18_17_16 > 15_R_14_18_17_16 > ZINC03366717-1779 $$$$ ZINC03366786 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.3072 -3.8747 -0.2323 C 0 0 0 0 0 0 -0.1344 -2.4467 0.0017 C 0 0 0 0 0 0 -1.4355 -2.0362 -0.3083 C 0 0 0 0 0 0 -1.8218 -0.6968 -0.0659 C 0 0 0 0 0 0 -0.8442 0.1899 0.4796 C 0 0 0 0 0 0 -1.0904 1.5659 0.7370 C 0 0 0 0 0 0 -0.0891 2.3936 1.2771 C 0 0 0 0 0 0 1.1781 1.8646 1.5653 C 0 0 0 0 0 0 1.4351 0.5086 1.3032 C 0 0 0 0 0 0 0.4489 -0.3375 0.7615 C 0 0 0 0 0 0 0.7808 -1.6217 0.5274 N 0 0 0 0 0 0 -3.2329 -0.3108 -0.3787 C 0 0 0 0 0 0 -3.8708 0.5755 0.1952 O 0 0 0 0 0 0 -3.7686 -1.0717 -1.3633 O 0 0 0 0 0 0 -5.1174 -0.8989 -1.7997 C 0 0 1 0 0 0 -5.3643 0.1632 -1.8615 H 0 0 0 0 0 0 -5.2228 -1.4789 -3.2206 C 0 0 0 0 0 0 -6.0937 -1.5727 -0.8105 C 0 0 0 0 0 0 -6.5902 -2.6641 -1.0850 O 0 0 0 0 0 0 -6.3359 -0.8999 0.3280 N 0 0 0 0 0 0 -7.1631 -1.2513 1.4265 C 0 0 0 0 0 0 -6.8975 -0.6212 2.6613 C 0 0 0 0 0 0 -7.6871 -0.9062 3.7922 C 0 0 0 0 0 0 -8.7547 -1.8175 3.6955 C 0 0 0 0 0 0 -9.0346 -2.4411 2.4658 C 0 0 0 0 0 0 -8.2467 -2.1584 1.3330 C 0 0 0 0 0 0 -9.7215 -2.1644 5.0806 Cl 0 0 0 0 0 0 0.0118 -4.5003 0.6098 H 0 0 0 0 0 0 -0.1462 -4.2759 -1.1385 H 0 0 0 0 0 0 1.3906 -3.9366 -0.3413 H 0 0 0 0 0 0 -2.1342 -2.7555 -0.7142 H 0 0 0 0 0 0 -2.0402 2.0288 0.5258 H 0 0 0 0 0 0 -0.2943 3.4384 1.4693 H 0 0 0 0 0 0 1.9517 2.4949 1.9804 H 0 0 0 0 0 0 2.4080 0.0930 1.5143 H 0 0 0 0 0 0 -4.5630 -0.9515 -3.9090 H 0 0 0 0 0 0 -4.9482 -2.5345 -3.2388 H 0 0 0 0 0 0 -6.2401 -1.3957 -3.6047 H 0 0 0 0 0 0 -5.7603 -0.0754 0.4524 H 0 0 0 0 0 0 -6.0810 0.0806 2.7552 H 0 0 0 0 0 0 -7.4751 -0.4262 4.7363 H 0 0 0 0 0 0 -9.8573 -3.1368 2.3903 H 0 0 0 0 0 0 -8.4962 -2.6453 0.4020 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03366786 > 15_S_14_18_17_16 > -39.1458 > 7.96852e-05 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC03366786-1780 $$$$ ZINC03366788 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.0449 10.2149 1.3488 C 0 0 0 0 0 0 -1.9601 9.3696 0.4903 C 0 0 0 0 0 0 -2.1339 8.0060 0.7505 C 0 0 0 0 0 0 -2.9870 7.2399 -0.0784 C 0 0 0 0 0 0 -3.6516 7.9098 -1.1503 C 0 0 0 0 0 0 -4.5609 7.2666 -2.0333 C 0 0 0 0 0 0 -5.1867 7.9767 -3.0742 C 0 0 0 0 0 0 -4.9207 9.3431 -3.2499 C 0 0 0 0 0 0 -4.0328 9.9908 -2.3749 C 0 0 0 0 0 0 -3.3967 9.3005 -1.3256 C 0 0 0 0 0 0 -2.5701 9.9984 -0.5232 N 0 0 0 0 0 0 -3.1151 5.7784 0.2144 C 0 0 0 0 0 0 -3.3624 4.9054 -0.6214 O 0 0 0 0 0 0 -2.8978 5.4942 1.5210 O 0 0 0 0 0 0 -2.9361 4.1556 2.0174 C 0 0 2 0 0 0 -3.7638 3.6053 1.5647 H 0 0 0 0 0 0 -3.2059 4.2297 3.5301 C 0 0 0 0 0 0 -1.6187 3.4206 1.6857 C 0 0 0 0 0 0 -0.7632 3.2702 2.5566 O 0 0 0 0 0 0 -1.4889 2.9877 0.4195 N 0 0 0 0 0 0 -0.4097 2.2993 -0.1938 C 0 0 0 0 0 0 -0.3201 2.3638 -1.6009 C 0 0 0 0 0 0 0.7136 1.6917 -2.2817 C 0 0 0 0 0 0 1.6616 0.9421 -1.5611 C 0 0 0 0 0 0 1.5730 0.8620 -0.1593 C 0 0 0 0 0 0 0.5405 1.5332 0.5244 C 0 0 0 0 0 0 2.9258 0.1185 -2.3959 Cl 0 0 0 0 0 0 -1.0958 9.9025 2.3917 H 0 0 0 0 0 0 -0.0148 10.1162 1.0069 H 0 0 0 0 0 0 -1.3230 11.2683 1.2982 H 0 0 0 0 0 0 -1.5986 7.5526 1.5741 H 0 0 0 0 0 0 -4.8113 6.2228 -1.9397 H 0 0 0 0 0 0 -5.8744 7.4708 -3.7390 H 0 0 0 0 0 0 -5.3981 9.8945 -4.0475 H 0 0 0 0 0 0 -3.8264 11.0426 -2.4963 H 0 0 0 0 0 0 -3.2264 3.2342 3.9750 H 0 0 0 0 0 0 -2.4334 4.8046 4.0425 H 0 0 0 0 0 0 -4.1649 4.7052 3.7342 H 0 0 0 0 0 0 -2.2297 3.2929 -0.2007 H 0 0 0 0 0 0 -1.0383 2.9356 -2.1713 H 0 0 0 0 0 0 0.7814 1.7500 -3.3580 H 0 0 0 0 0 0 2.2977 0.2824 0.3933 H 0 0 0 0 0 0 0.4948 1.4411 1.5993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03366788 > 15_R_14_18_17_16 > -39.1458 > 0.000119481 > 1 > 15_R_14_18_17_16 > 15_R_14_18_17_16 > ZINC03366788-1781 $$$$ ZINC03366797 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.0622 -3.9974 -0.9306 C 0 0 0 0 0 0 -0.2773 -2.6077 -0.4382 C 0 0 0 0 0 0 -1.5567 -2.0718 -0.6220 C 0 0 0 0 0 0 -1.8462 -0.7738 -0.1393 C 0 0 0 0 0 0 -0.7970 -0.0554 0.5107 C 0 0 0 0 0 0 -0.9441 1.2679 1.0081 C 0 0 0 0 0 0 0.1247 1.9277 1.6421 C 0 0 0 0 0 0 1.3615 1.2810 1.7865 C 0 0 0 0 0 0 1.5205 -0.0224 1.2872 C 0 0 0 0 0 0 0.4657 -0.7010 0.6477 C 0 0 0 0 0 0 0.7047 -1.9431 0.1852 N 0 0 0 0 0 0 -3.2371 -0.2556 -0.3242 C 0 0 0 0 0 0 -3.7988 0.5531 0.4194 O 0 0 0 0 0 0 -3.8521 -0.8023 -1.4001 O 0 0 0 0 0 0 -5.1976 -0.4733 -1.7494 C 0 0 1 0 0 0 -5.3692 0.5988 -1.6298 H 0 0 0 0 0 0 -5.3835 -0.8037 -3.2403 C 0 0 0 0 0 0 -6.1918 -1.2332 -0.8459 C 0 0 0 0 0 0 -6.7508 -2.2433 -1.2708 O 0 0 0 0 0 0 -6.3498 -0.7305 0.3904 N 0 0 0 0 0 0 -7.2144 -1.1464 1.4262 C 0 0 0 0 0 0 -6.8613 -0.7041 2.7181 C 0 0 0 0 0 0 -7.6713 -1.0536 3.8148 C 0 0 0 0 0 0 -8.8202 -1.8280 3.5899 C 0 0 0 0 0 0 -9.1072 -2.2162 2.2703 C 0 0 0 0 0 0 -8.3317 -1.8759 1.2212 N 0 0 0 0 0 0 -9.8488 -2.2840 4.8978 Cl 0 0 0 0 0 0 -0.2485 -4.7407 -0.1966 H 0 0 0 0 0 0 -0.4435 -4.2078 -1.8729 H 0 0 0 0 0 0 1.1354 -4.1040 -1.0926 H 0 0 0 0 0 0 -2.3122 -2.6666 -1.1179 H 0 0 0 0 0 0 -1.8662 1.8175 0.9151 H 0 0 0 0 0 0 -0.0047 2.9344 2.0169 H 0 0 0 0 0 0 2.1867 1.7821 2.2722 H 0 0 0 0 0 0 2.4692 -0.5263 1.3861 H 0 0 0 0 0 0 -4.7099 -0.2126 -3.8603 H 0 0 0 0 0 0 -5.1825 -1.8571 -3.4406 H 0 0 0 0 0 0 -6.4038 -0.5957 -3.5647 H 0 0 0 0 0 0 -5.7094 0.0159 0.6243 H 0 0 0 0 0 0 -5.9731 -0.1116 2.8843 H 0 0 0 0 0 0 -7.4146 -0.7320 4.8133 H 0 0 0 0 0 0 -9.9826 -2.8085 2.0482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC03366797 > 15_S_14_18_17_16 > -67.4565 > 0.000111023 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC03366797-1782 $$$$ ZINC03366878 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.2015 2.1616 -0.6423 C 0 0 0 0 0 0 -1.7068 2.2739 0.7795 C 0 0 0 0 0 0 -2.9071 1.6684 1.1691 C 0 0 0 0 0 0 -3.3371 1.7774 2.5132 C 0 0 0 0 0 0 -2.5208 2.5211 3.4175 C 0 0 0 0 0 0 -2.8554 2.7287 4.7827 C 0 0 0 0 0 0 -2.0145 3.4736 5.6297 C 0 0 0 0 0 0 -0.8271 4.0284 5.1281 C 0 0 0 0 0 0 -0.4928 3.8367 3.7769 C 0 0 0 0 0 0 -1.3195 3.0953 2.9117 C 0 0 0 0 0 0 -0.9357 2.9681 1.6264 N 0 0 0 0 0 0 -4.6143 1.0996 2.8934 C 0 0 0 0 0 0 -4.8640 0.6217 3.9992 O 0 0 0 0 0 0 -5.4840 1.0655 1.8683 O 0 0 0 0 0 0 -6.7548 0.4449 2.0377 C 0 0 0 0 0 0 -7.5840 0.6031 0.7602 C 0 0 0 0 0 0 -8.5928 -0.0819 0.6151 O 0 0 0 0 0 0 -7.1461 1.5176 -0.1254 N 0 0 0 0 0 0 -7.6745 1.9062 -1.3863 C 0 0 0 0 0 0 -7.1266 3.0641 -1.9806 C 0 0 0 0 0 0 -7.5864 3.5105 -3.2349 C 0 0 0 0 0 0 -8.5950 2.8001 -3.9096 C 0 0 0 0 0 0 -9.1423 1.6414 -3.3308 C 0 0 0 0 0 0 -8.6852 1.1918 -2.0764 C 0 0 0 0 0 0 -9.0348 3.2294 -5.1150 F 0 0 0 0 0 0 -0.5841 1.2700 -0.7498 H 0 0 0 0 0 0 -0.5977 3.0295 -0.9101 H 0 0 0 0 0 0 -2.0301 2.0969 -1.3471 H 0 0 0 0 0 0 -3.4738 1.1002 0.4450 H 0 0 0 0 0 0 -3.7569 2.3297 5.2192 H 0 0 0 0 0 0 -2.2822 3.6181 6.6681 H 0 0 0 0 0 0 -0.1766 4.6006 5.7742 H 0 0 0 0 0 0 0.4153 4.2630 3.3803 H 0 0 0 0 0 0 -6.6334 -0.6174 2.2572 H 0 0 0 0 0 0 -7.3014 0.8982 2.8668 H 0 0 0 0 0 0 -6.3197 2.0075 0.1842 H 0 0 0 0 0 0 -6.3516 3.6261 -1.4800 H 0 0 0 0 0 0 -7.1683 4.3989 -3.6844 H 0 0 0 0 0 0 -9.9141 1.0957 -3.8530 H 0 0 0 0 0 0 -9.1252 0.2929 -1.6725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03366878 > -37.5386 > 0.000136401 > 1 > ZINC03366878-1783 $$$$ ZINC03366905 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.4788 3.8131 -0.7410 C 0 0 0 0 0 0 -2.6914 3.3485 0.6829 C 0 0 0 0 0 0 -3.5731 2.3041 0.9816 C 0 0 0 0 0 0 -3.7484 1.8990 2.3261 C 0 0 0 0 0 0 -3.0056 2.5905 3.3306 C 0 0 0 0 0 0 -3.1078 2.3018 4.7184 C 0 0 0 0 0 0 -2.3530 3.0173 5.6658 C 0 0 0 0 0 0 -1.4862 4.0377 5.2462 C 0 0 0 0 0 0 -1.3863 4.3383 3.8775 C 0 0 0 0 0 0 -2.1325 3.6356 2.9122 C 0 0 0 0 0 0 -1.9894 3.9962 1.6219 N 0 0 0 0 0 0 -4.6970 0.7734 2.5974 C 0 0 0 0 0 0 -4.6140 -0.0168 3.5370 O 0 0 0 0 0 0 -5.6752 0.7094 1.6769 O 0 0 0 0 0 0 -6.6777 -0.2982 1.7724 C 0 0 0 0 0 0 -7.6914 -0.1388 0.6348 C 0 0 0 0 0 0 -8.5697 -0.9862 0.4945 O 0 0 0 0 0 0 -7.5442 0.9433 -0.1479 N 0 0 0 0 0 0 -8.2746 1.3836 -1.2846 C 0 0 0 0 0 0 -9.4974 0.8089 -1.7093 C 0 0 0 0 0 0 -10.1642 1.3137 -2.8421 C 0 0 0 0 0 0 -9.6203 2.3948 -3.5596 C 0 0 0 0 0 0 -8.4089 2.9763 -3.1414 C 0 0 0 0 0 0 -7.7383 2.4781 -2.0052 C 0 0 0 0 0 0 -6.2085 3.2120 -1.4817 S 0 0 0 0 0 0 -6.2835 4.9756 -1.8993 C 0 0 0 0 0 0 -1.4142 3.8513 -0.9725 H 0 0 0 0 0 0 -2.8958 4.8111 -0.8745 H 0 0 0 0 0 0 -2.9588 3.1435 -1.4545 H 0 0 0 0 0 0 -4.1000 1.8145 0.1747 H 0 0 0 0 0 0 -3.7617 1.5336 5.0979 H 0 0 0 0 0 0 -2.4406 2.7806 6.7180 H 0 0 0 0 0 0 -0.9032 4.5903 5.9692 H 0 0 0 0 0 0 -0.7274 5.1247 3.5444 H 0 0 0 0 0 0 -6.2285 -1.2911 1.7109 H 0 0 0 0 0 0 -7.2057 -0.2275 2.7251 H 0 0 0 0 0 0 -6.7476 1.5222 0.0852 H 0 0 0 0 0 0 -9.9495 -0.0173 -1.1824 H 0 0 0 0 0 0 -11.0955 0.8668 -3.1595 H 0 0 0 0 0 0 -10.1319 2.7770 -4.4313 H 0 0 0 0 0 0 -7.9989 3.7989 -3.7059 H 0 0 0 0 0 0 -6.2495 5.1227 -2.9785 H 0 0 0 0 0 0 -7.1998 5.4212 -1.5111 H 0 0 0 0 0 0 -5.4347 5.4991 -1.4589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03366905 > -42.4571 > 0.00011384 > 1 > ZINC03366905-1784 $$$$ ZINC03370469 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.3186 -5.8016 0.4060 C 0 0 0 0 0 0 -0.8863 -5.2523 -0.3394 C 0 0 0 0 0 0 -1.4248 -5.9901 -1.4160 C 0 0 0 0 0 0 -2.5400 -5.5058 -2.1260 C 0 0 0 0 0 0 -3.1278 -4.2801 -1.7630 C 0 0 0 0 0 0 -2.5980 -3.5395 -0.6898 C 0 0 0 0 0 0 -1.4785 -4.0161 0.0259 C 0 0 0 0 0 0 -0.9596 -3.2044 1.1238 C 0 0 0 0 0 0 -0.9783 -3.6057 2.3999 N 0 0 0 0 0 0 -0.4527 -2.5654 3.1318 N 0 0 0 0 0 0 -0.1571 -1.6230 2.2389 C 0 0 0 0 0 0 -0.4209 -1.9773 0.9661 N 0 0 0 0 0 0 -0.2144 -1.2367 -0.2685 C 0 0 0 0 0 0 0.5046 -0.0526 2.6890 S 0 0 0 0 0 0 -1.0775 0.7411 3.0950 C 0 0 0 0 0 0 -1.9304 0.9445 1.8488 C 0 0 0 0 0 0 -2.8902 0.2043 1.6530 O 0 0 0 0 0 0 -1.4983 1.9086 1.0230 N 0 0 0 0 0 0 -1.9418 2.2512 -0.1997 C 0 0 0 0 0 0 -2.8705 1.7140 -0.7986 O 0 0 0 0 0 0 -1.1888 3.3965 -0.8932 C 0 0 0 0 0 0 0.1819 3.6529 -0.2744 C 0 0 0 0 0 0 0.3517 4.6843 0.6748 C 0 0 0 0 0 0 1.6075 4.8893 1.2776 C 0 0 0 0 0 0 2.6981 4.0683 0.9325 C 0 0 0 0 0 0 2.5353 3.0453 -0.0211 C 0 0 0 0 0 0 1.2810 2.8392 -0.6263 C 0 0 0 0 0 0 0.0341 -6.0953 1.4172 H 0 0 0 0 0 0 0.7336 -6.6770 -0.0938 H 0 0 0 0 0 0 1.1066 -5.0514 0.4758 H 0 0 0 0 0 0 -0.9866 -6.9353 -1.7025 H 0 0 0 0 0 0 -2.9479 -6.0779 -2.9468 H 0 0 0 0 0 0 -3.9874 -3.9092 -2.3025 H 0 0 0 0 0 0 -3.0565 -2.6012 -0.4073 H 0 0 0 0 0 0 0.5332 -0.4560 -0.1325 H 0 0 0 0 0 0 0.1292 -1.9130 -1.0517 H 0 0 0 0 0 0 -1.1554 -0.7839 -0.5827 H 0 0 0 0 0 0 -0.8923 1.6984 3.5817 H 0 0 0 0 0 0 -1.6179 0.1194 3.8111 H 0 0 0 0 0 0 -0.6873 2.4264 1.3256 H 0 0 0 0 0 0 -1.0715 3.1544 -1.9503 H 0 0 0 0 0 0 -1.8006 4.2981 -0.8472 H 0 0 0 0 0 0 -0.4776 5.3225 0.9480 H 0 0 0 0 0 0 1.7370 5.6797 2.0035 H 0 0 0 0 0 0 3.6624 4.2282 1.3940 H 0 0 0 0 0 0 3.3755 2.4208 -0.2902 H 0 0 0 0 0 0 1.1668 2.0504 -1.3570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03370469 > -12.1505 > 0.000137861 > 1 > ZINC03370469-1785 $$$$ ZINC03372506 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.2809 -0.5353 -6.4931 C 0 0 0 0 0 0 2.8652 -1.3439 -5.5020 C 0 0 0 0 0 0 2.4107 -1.2582 -4.1720 C 0 0 0 0 0 0 1.3746 -0.3725 -3.8131 C 0 0 0 0 0 0 0.7792 0.4497 -4.8215 C 0 0 0 0 0 0 1.2450 0.3540 -6.1488 C 0 0 0 0 0 0 -0.2199 1.3118 -4.5213 N 0 0 0 0 0 0 -0.6407 1.3613 -3.2379 C 0 0 0 0 0 0 -0.0358 0.5563 -2.2337 C 0 0 0 0 0 0 0.9642 -0.3095 -2.5249 N 0 0 0 0 0 0 -0.4281 0.6793 -0.9175 O 0 0 0 0 0 0 0.1745 -0.1707 0.0590 C 0 0 0 0 0 0 -0.3871 0.1829 1.4362 C 0 0 0 0 0 0 -0.2273 -0.5934 2.3752 O 0 0 0 0 0 0 -1.0179 1.3678 1.5167 N 0 0 0 0 0 0 -1.6523 1.9984 2.6203 C 0 0 0 0 0 0 -1.9669 3.3684 2.4864 C 0 0 0 0 0 0 -2.6124 4.0589 3.5307 C 0 0 0 0 0 0 -2.9535 3.3845 4.7167 C 0 0 0 0 0 0 -2.6517 2.0182 4.8572 C 0 0 0 0 0 0 -2.0068 1.3241 3.8146 C 0 0 0 0 0 0 -3.5739 4.0489 5.7188 F 0 0 0 0 0 0 -1.6550 2.2116 -2.9631 N 0 0 0 0 0 0 -2.8617 1.7994 -2.2449 C 0 0 0 0 0 0 -3.3792 2.9309 -1.3391 C 0 0 0 0 0 0 -3.6027 4.1041 -2.1141 O 0 0 0 0 0 0 -2.4087 4.5597 -2.7442 C 0 0 0 0 0 0 -1.8495 3.4712 -3.6808 C 0 0 0 0 0 0 2.6254 -0.5967 -7.5170 H 0 0 0 0 0 0 3.6614 -2.0295 -5.7602 H 0 0 0 0 0 0 2.8585 -1.8773 -3.4092 H 0 0 0 0 0 0 0.7927 0.9751 -6.9071 H 0 0 0 0 0 0 -0.0384 -1.2186 -0.1588 H 0 0 0 0 0 0 1.2571 -0.0365 0.0831 H 0 0 0 0 0 0 -1.0018 1.8792 0.6461 H 0 0 0 0 0 0 -1.7118 3.9071 1.5856 H 0 0 0 0 0 0 -2.8481 5.1075 3.4265 H 0 0 0 0 0 0 -2.9185 1.5019 5.7672 H 0 0 0 0 0 0 -1.8021 0.2736 3.9553 H 0 0 0 0 0 0 -3.6277 1.5473 -2.9798 H 0 0 0 0 0 0 -2.7016 0.8945 -1.6597 H 0 0 0 0 0 0 -2.6694 3.1395 -0.5380 H 0 0 0 0 0 0 -4.3154 2.6348 -0.8652 H 0 0 0 0 0 0 -1.6707 4.8323 -1.9881 H 0 0 0 0 0 0 -2.6296 5.4643 -3.3110 H 0 0 0 0 0 0 -0.9081 3.8135 -4.1134 H 0 0 0 0 0 0 -2.5347 3.3031 -4.5128 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03372506 > 46.9479 > 0.000111638 > 1 > ZINC03372506-1786 $$$$ ZINC03372928 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.8796 3.2401 -1.3824 C 0 0 0 0 0 0 1.3102 1.8481 -0.9688 C 0 0 0 0 0 0 1.4940 1.5397 0.3935 C 0 0 0 0 0 0 1.8905 0.2456 0.7822 C 0 0 0 0 0 0 2.1014 -0.7607 -0.1913 C 0 0 0 0 0 0 1.9216 -0.4415 -1.5543 C 0 0 0 0 0 0 1.5250 0.8527 -1.9422 C 0 0 0 0 0 0 2.5160 -2.0858 0.1135 N 0 0 0 0 0 0 2.5339 -2.7430 1.2866 C 0 0 0 0 0 0 2.1628 -2.2712 2.3580 O 0 0 0 0 0 0 3.0520 -4.1814 1.2548 C 0 0 0 0 0 0 3.3063 -4.8710 -0.4196 S 0 0 0 0 0 0 3.8482 -6.4912 0.0228 C 0 0 0 0 0 0 4.0722 -6.8982 1.2715 N 0 0 0 0 0 0 4.4831 -8.2052 1.1631 N 0 0 0 0 0 0 4.4879 -8.4859 -0.1438 C 0 0 0 0 0 0 4.0791 -7.4432 -0.9023 N 0 0 0 0 0 0 3.9147 -7.3580 -2.3452 C 0 0 0 0 0 0 4.8904 -9.7978 -0.6480 C 0 0 0 0 0 0 4.3580 -10.9668 -0.0617 C 0 0 0 0 0 0 4.7354 -12.2380 -0.5393 C 0 0 0 0 0 0 5.6504 -12.3474 -1.6030 C 0 0 0 0 0 0 6.1912 -11.1865 -2.1871 C 0 0 0 0 0 0 5.8147 -9.9147 -1.7103 C 0 0 0 0 0 0 6.0118 -13.5671 -2.0632 F 0 0 0 0 0 0 1.2502 3.4842 -2.3784 H 0 0 0 0 0 0 -0.2084 3.3090 -1.3935 H 0 0 0 0 0 0 1.2642 3.9881 -0.6885 H 0 0 0 0 0 0 1.3336 2.2936 1.1506 H 0 0 0 0 0 0 2.0313 0.0538 1.8350 H 0 0 0 0 0 0 2.0809 -1.1890 -2.3174 H 0 0 0 0 0 0 1.3860 1.0767 -2.9899 H 0 0 0 0 0 0 2.8055 -2.6537 -0.6689 H 0 0 0 0 0 0 3.9925 -4.2139 1.8058 H 0 0 0 0 0 0 2.3437 -4.8097 1.7963 H 0 0 0 0 0 0 4.8144 -6.9351 -2.7921 H 0 0 0 0 0 0 3.7300 -8.3459 -2.7669 H 0 0 0 0 0 0 3.0627 -6.7239 -2.5911 H 0 0 0 0 0 0 3.6600 -10.8859 0.7600 H 0 0 0 0 0 0 4.3275 -13.1315 -0.0900 H 0 0 0 0 0 0 6.8988 -11.2781 -2.9980 H 0 0 0 0 0 0 6.2449 -9.0299 -2.1557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03372928 > -3.23493 > 7.81947e-05 > 1 > ZINC03372928-1787 $$$$ ZINC03376965 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.4538 6.4810 -1.3377 C 0 0 0 0 0 0 0.5533 5.5247 -0.7647 C 0 0 0 0 0 0 1.8458 5.7820 -0.2252 C 0 0 0 0 0 0 2.3214 4.5499 0.1095 C 0 0 0 0 0 0 1.3564 3.6043 -0.1890 N 0 0 0 0 0 0 0.2622 4.2253 -0.7090 N 0 0 0 0 0 0 1.3584 2.1983 -0.0133 C 0 0 0 0 0 0 0.1957 1.5506 0.4600 C 0 0 0 0 0 0 0.1801 0.1531 0.6370 C 0 0 0 0 0 0 1.3258 -0.6076 0.3347 C 0 0 0 0 0 0 2.4842 0.0293 -0.1504 C 0 0 0 0 0 0 2.4998 1.4270 -0.3276 C 0 0 0 0 0 0 3.8394 4.1507 0.8337 Cl 0 0 0 0 0 0 2.5311 7.1118 -0.1314 C 0 0 0 0 0 0 2.2401 8.0178 -0.9076 O 0 0 0 0 0 0 3.3934 7.2639 0.8842 N 0 0 0 0 0 0 4.2805 8.4031 1.1073 C 0 0 0 0 0 0 5.0688 8.8605 -0.1125 C 0 0 0 0 0 0 5.8255 7.9205 -0.8627 C 0 0 0 0 0 0 6.5679 8.3273 -1.9948 C 0 0 0 0 0 0 6.5324 9.6855 -2.3461 C 0 0 0 0 0 0 5.8021 10.6025 -1.6191 C 0 0 0 0 0 0 5.0565 10.2249 -0.4913 C 0 0 0 0 0 0 5.9422 11.8347 -2.1699 O 0 0 0 0 0 0 6.7788 11.6631 -3.2850 C 0 0 0 0 0 0 7.1534 10.3125 -3.3769 O 0 0 0 0 0 0 -0.6653 7.2908 -0.6398 H 0 0 0 0 0 0 -0.0816 6.9289 -2.2592 H 0 0 0 0 0 0 -1.3970 5.9844 -1.5672 H 0 0 0 0 0 0 -0.6876 2.1308 0.6864 H 0 0 0 0 0 0 -0.7131 -0.3338 1.0007 H 0 0 0 0 0 0 1.3131 -1.6800 0.4677 H 0 0 0 0 0 0 3.3601 -0.5551 -0.3927 H 0 0 0 0 0 0 3.3893 1.8990 -0.7173 H 0 0 0 0 0 0 3.5269 6.4705 1.4913 H 0 0 0 0 0 0 3.6790 9.2313 1.4852 H 0 0 0 0 0 0 4.9868 8.1474 1.8975 H 0 0 0 0 0 0 5.8329 6.8800 -0.5726 H 0 0 0 0 0 0 7.1423 7.6205 -2.5747 H 0 0 0 0 0 0 4.4868 10.9603 0.0568 H 0 0 0 0 0 0 7.6686 12.2837 -3.1746 H 0 0 0 0 0 0 6.2443 11.9554 -4.1897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03376965 > 16.754 > 6.1906e-05 > 1 > ZINC03376965-1788 $$$$ ZINC03384035 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.6131 3.2096 -0.7834 C 0 0 0 0 0 0 -1.2263 2.7122 -0.3569 C 0 0 0 0 0 0 -1.1968 2.3455 1.0480 N 0 0 0 0 0 0 -1.6348 1.1382 1.6057 C 0 0 0 0 0 0 -2.1990 0.0054 0.9820 C 0 0 0 0 0 0 -2.5714 -1.1127 1.7507 C 0 0 0 0 0 0 -2.3815 -1.1026 3.1446 C 0 0 0 0 0 0 -1.8195 0.0260 3.7714 C 0 0 0 0 0 0 -1.4373 1.1619 3.0206 C 0 0 0 0 0 0 -0.8559 2.4377 3.3334 C 0 0 0 0 0 0 -0.7239 3.1314 2.1004 C 0 0 0 0 0 0 -0.2047 4.3911 1.9923 N 0 0 0 0 0 0 0.1502 4.8539 3.1932 C 0 0 0 0 0 0 0.0514 4.2573 4.3924 N 0 0 0 0 0 0 -0.4607 3.0171 4.4757 N 0 0 0 0 0 0 0.8271 6.4966 3.1634 S 0 0 0 0 0 0 1.6450 6.5852 4.7939 C 0 0 0 0 0 0 2.4760 7.8455 5.0259 C 0 0 0 0 0 0 3.0741 7.9690 6.0912 O 0 0 0 0 0 0 2.4876 8.7512 4.0314 N 0 0 0 0 0 0 3.1453 10.0081 3.9346 C 0 0 0 0 0 0 2.7866 10.8353 2.8481 C 0 0 0 0 0 0 3.3965 12.0924 2.6713 C 0 0 0 0 0 0 4.3771 12.5336 3.5788 C 0 0 0 0 0 0 4.7478 11.7140 4.6610 C 0 0 0 0 0 0 4.1388 10.4566 4.8394 C 0 0 0 0 0 0 -2.6211 3.4814 -1.8389 H 0 0 0 0 0 0 -3.3743 2.4443 -0.6295 H 0 0 0 0 0 0 -2.9038 4.0912 -0.2110 H 0 0 0 0 0 0 -0.9298 1.8468 -0.9499 H 0 0 0 0 0 0 -0.4771 3.4843 -0.5376 H 0 0 0 0 0 0 -2.3497 -0.0098 -0.0874 H 0 0 0 0 0 0 -3.0036 -1.9791 1.2710 H 0 0 0 0 0 0 -2.6674 -1.9609 3.7356 H 0 0 0 0 0 0 -1.6760 0.0298 4.8424 H 0 0 0 0 0 0 0.8913 6.5227 5.5796 H 0 0 0 0 0 0 2.3014 5.7222 4.9110 H 0 0 0 0 0 0 1.9087 8.4906 3.2460 H 0 0 0 0 0 0 2.0358 10.5150 2.1404 H 0 0 0 0 0 0 3.1115 12.7186 1.8385 H 0 0 0 0 0 0 4.8461 13.4979 3.4448 H 0 0 0 0 0 0 5.5028 12.0472 5.3581 H 0 0 0 0 0 0 4.4577 9.8551 5.6768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03384035 > 5.20459 > 9.46234e-05 > 1 > ZINC03384035-1789 $$$$ ZINC03389077 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.9263 -10.0723 -1.3493 C 0 0 0 0 0 0 6.2323 -10.1082 -0.8231 C 0 0 0 0 0 0 6.7401 -8.9989 -0.1189 C 0 0 0 0 0 0 5.9427 -7.8498 0.0608 C 0 0 0 0 0 0 6.4468 -6.7374 0.7648 C 0 0 0 0 0 0 5.6559 -5.5802 0.9485 C 0 0 0 0 0 0 4.3428 -5.5560 0.4174 C 0 0 0 0 0 0 3.8344 -6.6655 -0.2865 C 0 0 0 0 0 0 4.6297 -7.8140 -0.4684 C 0 0 0 0 0 0 4.1255 -8.9270 -1.1724 C 0 0 0 0 0 0 6.2273 -4.4247 1.6969 C 0 0 0 0 0 0 7.3348 -4.4384 2.2340 O 0 0 0 0 0 0 5.4107 -3.3583 1.7137 O 0 0 0 0 0 0 5.8116 -2.1780 2.4054 C 0 0 0 0 0 0 4.7569 -1.0821 2.2296 C 0 0 0 0 0 0 4.8064 -0.0867 2.9474 O 0 0 0 0 0 0 3.8409 -1.2862 1.2650 N 0 0 0 0 0 0 2.7447 -0.4832 0.8443 C 0 0 0 0 0 0 2.2875 0.6630 1.5394 C 0 0 0 0 0 0 1.1897 1.3985 1.0530 C 0 0 0 0 0 0 0.5328 1.0036 -0.1262 C 0 0 0 0 0 0 0.9651 -0.1598 -0.8125 C 0 0 0 0 0 0 2.0705 -0.8852 -0.3291 C 0 0 0 0 0 0 0.3304 -0.5958 -1.9535 O 0 0 0 0 0 0 -0.9561 -0.0241 -2.1656 C 0 0 0 0 0 0 -0.8891 1.4938 -1.9353 C 0 0 0 0 0 0 -0.5268 1.7529 -0.5836 O 0 0 0 0 0 0 4.5381 -10.9241 -1.8888 H 0 0 0 0 0 0 6.8455 -10.9873 -0.9590 H 0 0 0 0 0 0 7.7428 -9.0350 0.2818 H 0 0 0 0 0 0 7.4500 -6.7711 1.1668 H 0 0 0 0 0 0 3.7061 -4.6937 0.5463 H 0 0 0 0 0 0 2.8304 -6.6319 -0.6840 H 0 0 0 0 0 0 3.1248 -8.9084 -1.5788 H 0 0 0 0 0 0 6.7644 -1.8082 2.0220 H 0 0 0 0 0 0 5.9373 -2.3851 3.4698 H 0 0 0 0 0 0 3.9814 -2.1489 0.7616 H 0 0 0 0 0 0 2.7570 1.0034 2.4496 H 0 0 0 0 0 0 0.8534 2.2762 1.5846 H 0 0 0 0 0 0 2.3898 -1.7609 -0.8741 H 0 0 0 0 0 0 -1.2748 -0.2401 -3.1854 H 0 0 0 0 0 0 -1.6821 -0.4861 -1.4950 H 0 0 0 0 0 0 -0.1662 1.9572 -2.6084 H 0 0 0 0 0 0 -1.8575 1.9523 -2.1353 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03389077 > 7.53927 > 0.000150099 > 1 > ZINC03389077-1790 $$$$ ZINC03389092 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.9621 13.9149 -0.9165 C 0 0 0 0 0 0 5.2083 13.2651 -0.3379 C 0 0 0 0 0 0 6.4067 14.0091 -0.2904 C 0 0 0 0 0 0 7.5790 13.4380 0.2377 C 0 0 0 0 0 0 7.5593 12.1208 0.7263 C 0 0 0 0 0 0 6.3691 11.3716 0.6826 C 0 0 0 0 0 0 5.1842 11.9306 0.1413 C 0 0 0 0 0 0 3.9477 11.2249 0.0976 N 0 0 0 0 0 0 3.7243 9.8985 0.1013 C 0 0 0 0 0 0 4.6130 9.0480 0.1280 O 0 0 0 0 0 0 2.2518 9.4823 0.0455 C 0 0 0 0 0 0 2.1447 8.0667 0.0613 O 0 0 0 0 0 0 0.9382 7.4905 0.0105 C 0 0 0 0 0 0 -0.1136 8.1305 -0.0508 O 0 0 0 0 0 0 1.0022 6.0017 0.0354 C 0 0 0 0 0 0 2.2355 5.3086 0.1029 C 0 0 0 0 0 0 2.2648 3.9003 0.1250 C 0 0 0 0 0 0 1.0633 3.1660 0.0800 C 0 0 0 0 0 0 1.0875 1.7562 0.1020 C 0 0 0 0 0 0 -0.1179 1.0286 0.0567 C 0 0 0 0 0 0 -1.3499 1.7078 -0.0105 C 0 0 0 0 0 0 -1.3791 3.1160 -0.0327 C 0 0 0 0 0 0 -0.1753 3.8493 0.0124 C 0 0 0 0 0 0 -0.1996 5.2588 -0.0095 C 0 0 0 0 0 0 8.6853 11.5780 1.2457 F 0 0 0 0 0 0 3.1877 14.0049 -0.1544 H 0 0 0 0 0 0 4.1747 14.9157 -1.2938 H 0 0 0 0 0 0 3.5731 13.3253 -1.7474 H 0 0 0 0 0 0 6.4371 15.0243 -0.6588 H 0 0 0 0 0 0 8.4959 14.0077 0.2744 H 0 0 0 0 0 0 6.3925 10.3689 1.0814 H 0 0 0 0 0 0 3.1285 11.8000 -0.0090 H 0 0 0 0 0 0 1.8021 9.8854 -0.8639 H 0 0 0 0 0 0 1.7272 9.9102 0.9019 H 0 0 0 0 0 0 3.1726 5.8471 0.1383 H 0 0 0 0 0 0 3.2150 3.3889 0.1766 H 0 0 0 0 0 0 2.0283 1.2281 0.1535 H 0 0 0 0 0 0 -0.0966 -0.0514 0.0737 H 0 0 0 0 0 0 -2.2737 1.1488 -0.0451 H 0 0 0 0 0 0 -2.3282 3.6294 -0.0843 H 0 0 0 0 0 0 -1.1477 5.7756 -0.0612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 M END > ZINC03389092 > 1.76288 > 8.63301e-05 > 1 > ZINC03389092-1791 $$$$ ZINC03389094 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 8.7263 12.4639 1.2324 C 0 0 0 0 0 0 7.3777 11.9603 0.7593 C 0 0 0 0 0 0 6.7137 10.9296 1.4543 C 0 0 0 0 0 0 5.4608 10.4685 1.0065 C 0 0 0 0 0 0 4.8523 11.0334 -0.1352 C 0 0 0 0 0 0 5.5291 12.0639 -0.8338 C 0 0 0 0 0 0 6.7823 12.5243 -0.3867 C 0 0 0 0 0 0 7.4190 13.5094 -1.0636 F 0 0 0 0 0 0 3.5923 10.5002 -0.5255 N 0 0 0 0 0 0 2.6876 10.9637 -1.4074 C 0 0 0 0 0 0 2.8079 12.0058 -2.0458 O 0 0 0 0 0 0 1.4183 10.1258 -1.5819 C 0 0 0 0 0 0 1.6200 8.8192 -1.0492 O 0 0 0 0 0 0 0.5997 7.9458 -1.0344 C 0 0 0 0 0 0 -0.5320 8.2189 -1.4341 O 0 0 0 0 0 0 0.9800 6.6210 -0.4671 C 0 0 0 0 0 0 2.3168 6.3106 -0.1153 C 0 0 0 0 0 0 2.6417 5.0485 0.4197 C 0 0 0 0 0 0 1.6369 4.0796 0.6098 C 0 0 0 0 0 0 1.9570 2.8149 1.1453 C 0 0 0 0 0 0 0.9469 1.8507 1.3312 C 0 0 0 0 0 0 -0.3849 2.1479 0.9822 C 0 0 0 0 0 0 -0.7094 3.4096 0.4466 C 0 0 0 0 0 0 0.2979 4.3785 0.2587 C 0 0 0 0 0 0 -0.0222 5.6425 -0.2772 C 0 0 0 0 0 0 9.4773 12.3100 0.4570 H 0 0 0 0 0 0 8.6737 13.5317 1.4470 H 0 0 0 0 0 0 9.0552 11.9493 2.1352 H 0 0 0 0 0 0 7.1614 10.4885 2.3330 H 0 0 0 0 0 0 4.9702 9.6778 1.5560 H 0 0 0 0 0 0 5.1173 12.5185 -1.7213 H 0 0 0 0 0 0 3.3022 9.6505 -0.0659 H 0 0 0 0 0 0 1.1693 10.0687 -2.6432 H 0 0 0 0 0 0 0.5961 10.6316 -1.0722 H 0 0 0 0 0 0 3.1103 7.0289 -0.2574 H 0 0 0 0 0 0 3.6663 4.8261 0.6806 H 0 0 0 0 0 0 2.9758 2.5779 1.4148 H 0 0 0 0 0 0 1.1942 0.8823 1.7412 H 0 0 0 0 0 0 -1.1587 1.4075 1.1246 H 0 0 0 0 0 0 -1.7334 3.6290 0.1810 H 0 0 0 0 0 0 -1.0463 5.8644 -0.5441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 M END > ZINC03389094 > 1.32383 > 7.45111e-05 > 1 > ZINC03389094-1792 $$$$ ZINC03389279 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.6898 -4.4745 -3.8672 C 0 0 0 0 0 0 4.6640 -3.7312 -2.5205 C 0 0 1 0 0 0 5.5573 -3.1042 -2.4769 H 0 0 0 0 0 0 3.4233 -2.8237 -2.3670 C 0 0 0 0 0 0 2.4530 -2.9804 -3.1068 O 0 0 0 0 0 0 3.4915 -1.8925 -1.3996 N 0 0 0 0 0 0 2.5308 -0.9241 -1.0028 C 0 0 0 0 0 0 1.4835 -0.4692 -1.8395 C 0 0 0 0 0 0 0.5773 0.5040 -1.3768 C 0 0 0 0 0 0 0.7055 1.0385 -0.0819 C 0 0 0 0 0 0 1.7731 0.6131 0.7497 C 0 0 0 0 0 0 2.6701 -0.3686 0.2870 C 0 0 0 0 0 0 1.9498 1.1351 2.0113 O 0 0 0 0 0 0 1.2315 2.3396 2.2555 C 0 0 0 0 0 0 -0.2129 2.1876 1.7536 C 0 0 0 0 0 0 -0.2060 1.9762 0.3463 O 0 0 0 0 0 0 4.6978 -4.7157 -1.4854 O 0 0 0 0 0 0 5.1225 -4.4198 -0.2364 C 0 0 0 0 0 0 5.5034 -3.2948 0.0985 O 0 0 0 0 0 0 5.0760 -5.5856 0.6895 C 0 0 0 0 0 0 4.6052 -6.8540 0.2710 C 0 0 0 0 0 0 4.5716 -7.9375 1.1707 C 0 0 0 0 0 0 5.0076 -7.7686 2.4996 C 0 0 0 0 0 0 4.9757 -8.8501 3.4040 C 0 0 0 0 0 0 5.4128 -8.6736 4.7314 C 0 0 0 0 0 0 5.8826 -7.4162 5.1582 C 0 0 0 0 0 0 5.9161 -6.3328 4.2585 C 0 0 0 0 0 0 5.4798 -6.5042 2.9285 C 0 0 0 0 0 0 5.5113 -5.4228 2.0245 C 0 0 0 0 0 0 5.6004 -5.0637 -3.9722 H 0 0 0 0 0 0 3.8408 -5.1529 -3.9608 H 0 0 0 0 0 0 4.6475 -3.7751 -4.7029 H 0 0 0 0 0 0 4.3122 -1.9682 -0.8100 H 0 0 0 0 0 0 1.3550 -0.8502 -2.8416 H 0 0 0 0 0 0 -0.2259 0.8379 -2.0167 H 0 0 0 0 0 0 3.4700 -0.6891 0.9384 H 0 0 0 0 0 0 1.2424 2.5462 3.3257 H 0 0 0 0 0 0 1.7285 3.1745 1.7595 H 0 0 0 0 0 0 -0.7114 1.3546 2.2515 H 0 0 0 0 0 0 -0.7886 3.0869 1.9728 H 0 0 0 0 0 0 4.2625 -7.0119 -0.7417 H 0 0 0 0 0 0 4.2084 -8.8980 0.8349 H 0 0 0 0 0 0 4.6165 -9.8176 3.0849 H 0 0 0 0 0 0 5.3872 -9.5036 5.4226 H 0 0 0 0 0 0 6.2172 -7.2820 6.1767 H 0 0 0 0 0 0 6.2775 -5.3718 4.5944 H 0 0 0 0 0 0 5.8726 -4.4603 2.3586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 M END > ZINC03389279 > 2_S_17_4_1_3 > 5.53437 > 0.0001415 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03389279-1793 $$$$ ZINC03389360 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.2080 -0.7281 -3.2961 C 0 0 0 0 0 0 0.1405 -0.3534 -1.8055 C 0 0 1 0 0 0 1.0403 -0.7495 -1.3295 H 0 0 0 0 0 0 0.1008 1.1732 -1.5786 C 0 0 0 0 0 0 -0.2032 1.9195 -2.5082 O 0 0 0 0 0 0 0.3897 1.5797 -0.3308 N 0 0 0 0 0 0 0.4981 2.8885 0.1878 C 0 0 0 0 0 0 0.4142 2.9870 1.5924 C 0 0 0 0 0 0 0.5273 4.2486 2.2059 C 0 0 0 0 0 0 0.7319 5.3792 1.3995 C 0 0 0 0 0 0 0.8165 5.1922 0.0094 C 0 0 0 0 0 0 0.7126 3.9817 -0.5748 N 0 0 0 0 0 0 0.8783 6.9493 2.0994 Cl 0 0 0 0 0 0 -1.0233 -0.9767 -1.2578 O 0 0 0 0 0 0 -1.1481 -1.2163 0.0668 C 0 0 0 0 0 0 -0.2868 -0.9023 0.8935 O 0 0 0 0 0 0 -2.4315 -1.8824 0.4235 C 0 0 0 0 0 0 -3.4134 -2.1828 -0.5516 C 0 0 0 0 0 0 -4.6192 -2.8111 -0.1832 C 0 0 0 0 0 0 -4.8599 -3.1478 1.1633 C 0 0 0 0 0 0 -6.0655 -3.7768 1.5369 C 0 0 0 0 0 0 -6.2994 -4.1106 2.8853 C 0 0 0 0 0 0 -5.3294 -3.8168 3.8633 C 0 0 0 0 0 0 -4.1236 -3.1884 3.4950 C 0 0 0 0 0 0 -3.8845 -2.8519 2.1465 C 0 0 0 0 0 0 -2.6796 -2.2225 1.7731 C 0 0 0 0 0 0 1.0685 -0.2639 -3.7793 H 0 0 0 0 0 0 0.2947 -1.8065 -3.4263 H 0 0 0 0 0 0 -0.6858 -0.3986 -3.8277 H 0 0 0 0 0 0 0.4833 0.8299 0.3413 H 0 0 0 0 0 0 0.2531 2.1126 2.2062 H 0 0 0 0 0 0 0.4583 4.3470 3.2791 H 0 0 0 0 0 0 0.9779 6.0318 -0.6506 H 0 0 0 0 0 0 -3.2570 -1.9341 -1.5917 H 0 0 0 0 0 0 -5.3579 -3.0320 -0.9400 H 0 0 0 0 0 0 -6.8148 -4.0056 0.7931 H 0 0 0 0 0 0 -7.2238 -4.5924 3.1690 H 0 0 0 0 0 0 -5.5101 -4.0734 4.8971 H 0 0 0 0 0 0 -3.3855 -2.9669 4.2519 H 0 0 0 0 0 0 -1.9395 -2.0002 2.5289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 M END > ZINC03389360 > 2_S_14_4_1_3 > -33.2579 > 0.000115124 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC03389360-1794 $$$$ ZINC03389363 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.7820 -2.6591 -3.5526 C 0 0 0 0 0 0 0.9366 -2.3920 -2.0454 C 0 0 2 0 0 0 0.0802 -2.8488 -1.5446 H 0 0 0 0 0 0 0.9520 -0.8855 -1.7082 C 0 0 0 0 0 0 1.1757 -0.0646 -2.5968 O 0 0 0 0 0 0 0.7344 -0.5799 -0.4178 N 0 0 0 0 0 0 0.6266 0.6838 0.2028 C 0 0 0 0 0 0 0.7990 0.6822 1.6027 C 0 0 0 0 0 0 0.6938 1.8919 2.3145 C 0 0 0 0 0 0 0.4083 3.0714 1.6093 C 0 0 0 0 0 0 0.2383 2.9837 0.2172 C 0 0 0 0 0 0 0.3350 1.8226 -0.4612 N 0 0 0 0 0 0 0.2676 4.5812 2.4322 Cl 0 0 0 0 0 0 2.1492 -3.0180 -1.6201 O 0 0 0 0 0 0 2.3660 -3.3495 -0.3276 C 0 0 0 0 0 0 1.5525 -3.1228 0.5729 O 0 0 0 0 0 0 3.6864 -4.0005 -0.1031 C 0 0 0 0 0 0 4.6102 -4.1992 -1.1578 C 0 0 0 0 0 0 5.8531 -4.8158 -0.9139 C 0 0 0 0 0 0 6.1895 -5.2422 0.3859 C 0 0 0 0 0 0 7.4325 -5.8599 0.6349 C 0 0 0 0 0 0 7.7620 -6.2837 1.9372 C 0 0 0 0 0 0 6.8505 -6.0914 2.9935 C 0 0 0 0 0 0 5.6076 -5.4748 2.7498 C 0 0 0 0 0 0 5.2728 -5.0484 1.4478 C 0 0 0 0 0 0 4.0304 -4.4303 1.1991 C 0 0 0 0 0 0 1.6306 -2.2647 -4.1133 H 0 0 0 0 0 0 0.7146 -3.7272 -3.7571 H 0 0 0 0 0 0 -0.1197 -2.1872 -3.9447 H 0 0 0 0 0 0 0.7040 -1.3791 0.2010 H 0 0 0 0 0 0 1.0221 -0.2293 2.1382 H 0 0 0 0 0 0 0.8299 1.9138 3.3856 H 0 0 0 0 0 0 0.0129 3.8638 -0.3669 H 0 0 0 0 0 0 4.3803 -3.8803 -2.1645 H 0 0 0 0 0 0 6.5465 -4.9585 -1.7301 H 0 0 0 0 0 0 8.1374 -6.0110 -0.1696 H 0 0 0 0 0 0 8.7150 -6.7566 2.1254 H 0 0 0 0 0 0 7.1046 -6.4171 3.9918 H 0 0 0 0 0 0 4.9148 -5.3315 3.5661 H 0 0 0 0 0 0 3.3356 -4.2862 2.0144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 M END > ZINC03389363 > 2_R_14_4_1_3 > -33.2579 > 0.000105564 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC03389363-1795 $$$$ ZINC03389538 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.0338 9.2557 -2.2421 C 0 0 0 0 0 0 4.6023 9.8416 -1.0221 O 0 0 0 0 0 0 5.2441 10.9826 -0.5807 C 0 0 0 0 0 0 6.3233 11.5967 -1.2638 C 0 0 0 0 0 0 6.9233 12.7602 -0.7464 C 0 0 0 0 0 0 6.4546 13.3226 0.4538 C 0 0 0 0 0 0 5.3842 12.7222 1.1414 C 0 0 0 0 0 0 4.7780 11.5506 0.6271 C 0 0 0 0 0 0 3.6939 10.8726 1.2422 N 0 0 0 0 0 0 3.0536 11.0885 2.4030 C 0 0 0 0 0 0 3.3144 12.0007 3.1830 O 0 0 0 0 0 0 1.9215 10.1132 2.7402 C 0 0 0 0 0 0 1.9158 9.0363 1.8061 O 0 0 0 0 0 0 0.9777 8.0820 1.8921 C 0 0 0 0 0 0 0.0906 8.0780 2.7455 O 0 0 0 0 0 0 1.1228 7.0349 0.8407 C 0 0 0 0 0 0 2.1806 7.0585 -0.1020 C 0 0 0 0 0 0 2.2882 6.0533 -1.0831 C 0 0 0 0 0 0 1.3416 5.0115 -1.1364 C 0 0 0 0 0 0 1.4448 4.0028 -2.1167 C 0 0 0 0 0 0 0.4946 2.9640 -2.1635 C 0 0 0 0 0 0 -0.5605 2.9304 -1.2312 C 0 0 0 0 0 0 -0.6676 3.9355 -0.2501 C 0 0 0 0 0 0 0.2809 4.9778 -0.1988 C 0 0 0 0 0 0 0.1776 5.9855 0.7816 C 0 0 0 0 0 0 7.1939 14.7497 1.0791 Cl 0 0 0 0 0 0 4.9181 9.9454 -3.0793 H 0 0 0 0 0 0 6.0730 8.9293 -2.1822 H 0 0 0 0 0 0 4.4248 8.3769 -2.4539 H 0 0 0 0 0 0 6.7117 11.1965 -2.1873 H 0 0 0 0 0 0 7.7456 13.2253 -1.2703 H 0 0 0 0 0 0 5.0492 13.1825 2.0579 H 0 0 0 0 0 0 3.3611 10.0697 0.7266 H 0 0 0 0 0 0 0.9735 10.6536 2.7132 H 0 0 0 0 0 0 2.0648 9.7378 3.7551 H 0 0 0 0 0 0 2.9239 7.8419 -0.0859 H 0 0 0 0 0 0 3.1015 6.0852 -1.7931 H 0 0 0 0 0 0 2.2509 4.0203 -2.8354 H 0 0 0 0 0 0 0.5754 2.1921 -2.9151 H 0 0 0 0 0 0 -1.2888 2.1331 -1.2677 H 0 0 0 0 0 0 -1.4799 3.9021 0.4615 H 0 0 0 0 0 0 -0.6343 5.9543 1.4951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 M END > ZINC03389538 > -7.26917 > 0.000142288 > 1 > ZINC03389538-1796 $$$$ ZINC03393033 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.6571 1.6741 -3.0789 C 0 0 0 0 0 0 2.2269 2.1605 -1.8722 O 0 0 0 0 0 0 1.4087 2.8369 -0.9868 C 0 0 0 0 0 0 0.0338 3.0993 -1.2278 C 0 0 0 0 0 0 -0.7550 3.7958 -0.2852 C 0 0 0 0 0 0 -2.1386 4.2364 -0.1776 C 0 0 0 0 0 0 -3.3108 4.1660 -0.9660 C 0 0 0 0 0 0 -4.5218 4.7329 -0.5117 C 0 0 0 0 0 0 -4.5863 5.3817 0.7399 C 0 0 0 0 0 0 -3.4360 5.4678 1.5477 C 0 0 0 0 0 0 -2.2407 4.8985 1.0799 C 0 0 0 0 0 0 -1.0186 4.8797 1.7197 O 0 0 0 0 0 0 -0.1144 4.2209 0.9116 C 0 0 0 0 0 0 1.2407 3.9777 1.1786 C 0 0 0 0 0 0 2.0083 3.2806 0.2166 C 0 0 0 0 0 0 3.3833 2.9669 0.3665 N 0 0 0 0 0 0 4.2757 3.3135 1.3085 C 0 0 0 0 0 0 4.0174 3.9954 2.2969 O 0 0 0 0 0 0 5.7031 2.7967 1.1042 C 0 0 0 0 0 0 5.8419 2.2722 -0.2148 O 0 0 0 0 0 0 7.0082 1.7283 -0.6030 C 0 0 0 0 0 0 7.9834 1.6518 0.1431 O 0 0 0 0 0 0 6.9666 1.2371 -2.0164 C 0 0 0 0 0 0 5.8375 1.4914 -2.8391 C 0 0 0 0 0 0 5.7933 1.0335 -4.1703 C 0 0 0 0 0 0 6.8772 0.3131 -4.7019 C 0 0 0 0 0 0 8.0027 0.0535 -3.8993 C 0 0 0 0 0 0 8.0530 0.5091 -2.5672 C 0 0 0 0 0 0 9.1591 0.2250 -1.8392 F 0 0 0 0 0 0 1.2766 2.4884 -3.6970 H 0 0 0 0 0 0 2.4236 1.1550 -3.6544 H 0 0 0 0 0 0 0.8544 0.9618 -2.8830 H 0 0 0 0 0 0 -0.4514 2.7766 -2.1350 H 0 0 0 0 0 0 -3.2774 3.6728 -1.9260 H 0 0 0 0 0 0 -5.4073 4.6695 -1.1278 H 0 0 0 0 0 0 -5.5171 5.8127 1.0795 H 0 0 0 0 0 0 -3.4669 5.9605 2.5082 H 0 0 0 0 0 0 1.6555 4.3278 2.1109 H 0 0 0 0 0 0 3.7668 2.4181 -0.3900 H 0 0 0 0 0 0 6.4062 3.6159 1.2654 H 0 0 0 0 0 0 5.9076 2.0269 1.8505 H 0 0 0 0 0 0 4.9891 2.0467 -2.4669 H 0 0 0 0 0 0 4.9280 1.2381 -4.7848 H 0 0 0 0 0 0 6.8482 -0.0394 -5.7229 H 0 0 0 0 0 0 8.8386 -0.4997 -4.3016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 15 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 M END > ZINC03393033 > 1.48293 > 0.000134319 > 1 > ZINC03393033-1797 $$$$ ZINC03393164 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.4912 1.9590 -3.5805 C 0 0 0 0 0 0 1.6281 2.0023 -2.3075 C 0 0 1 0 0 0 1.4346 3.0535 -2.0824 H 0 0 0 0 0 0 0.2740 1.2823 -2.4839 C 0 0 0 0 0 0 0.1094 0.5090 -3.4267 O 0 0 0 0 0 0 -0.6663 1.5608 -1.5697 N 0 0 0 0 0 0 -1.9815 1.0637 -1.4907 C 0 0 0 0 0 0 -2.7407 1.4452 -0.4656 N 0 0 0 0 0 0 -4.0281 0.8879 -0.4926 C 0 0 0 0 0 0 -4.2071 0.0715 -1.5871 C 0 0 0 0 0 0 -2.7946 -0.0277 -2.6039 S 0 0 0 0 0 0 -4.9926 1.2080 0.5717 C 0 0 0 0 0 0 -6.3559 0.8601 0.4318 C 0 0 0 0 0 0 -7.2826 1.1589 1.4503 C 0 0 0 0 0 0 -6.8558 1.8088 2.6233 C 0 0 0 0 0 0 -5.5016 2.1596 2.7755 C 0 0 0 0 0 0 -4.5768 1.8604 1.7557 C 0 0 0 0 0 0 2.3818 1.3936 -1.2574 O 0 0 0 0 0 0 2.1409 1.6756 0.0458 C 0 0 0 0 0 0 1.2656 2.4701 0.3947 O 0 0 0 0 0 0 3.0345 0.9217 0.9786 C 0 0 0 0 0 0 3.9754 -0.0157 0.4789 C 0 0 0 0 0 0 4.8179 -0.7313 1.3519 C 0 0 0 0 0 0 4.7335 -0.5215 2.7395 C 0 0 0 0 0 0 3.8056 0.4044 3.2495 C 0 0 0 0 0 0 2.9604 1.1229 2.3813 C 0 0 0 0 0 0 2.0871 2.0032 2.9264 F 0 0 0 0 0 0 3.4169 2.5178 -3.4452 H 0 0 0 0 0 0 2.7555 0.9344 -3.8454 H 0 0 0 0 0 0 1.9615 2.3934 -4.4291 H 0 0 0 0 0 0 -0.3896 2.1719 -0.8120 H 0 0 0 0 0 0 -5.0876 -0.4881 -1.8581 H 0 0 0 0 0 0 -6.7050 0.3662 -0.4617 H 0 0 0 0 0 0 -8.3222 0.8901 1.3308 H 0 0 0 0 0 0 -7.5655 2.0385 3.4051 H 0 0 0 0 0 0 -5.1689 2.6582 3.6744 H 0 0 0 0 0 0 -3.5400 2.1340 1.8894 H 0 0 0 0 0 0 4.0642 -0.2029 -0.5817 H 0 0 0 0 0 0 5.5286 -1.4429 0.9553 H 0 0 0 0 0 0 5.3777 -1.0690 3.4123 H 0 0 0 0 0 0 3.7359 0.5699 4.3145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC03393164 > 2_S_18_4_1_3 > -18.6215 > 0.000110522 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC03393164-1798 $$$$ ZINC03393166 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.2412 -3.3533 3.4073 C 0 0 0 0 0 0 -1.9230 -3.4899 2.0349 C 0 0 2 0 0 0 -2.9784 -3.2433 2.1709 H 0 0 0 0 0 0 -1.8245 -4.9204 1.4631 C 0 0 0 0 0 0 -1.0080 -5.7127 1.9317 O 0 0 0 0 0 0 -2.6673 -5.2160 0.4632 N 0 0 0 0 0 0 -2.8042 -6.4328 -0.2324 C 0 0 0 0 0 0 -3.6851 -6.4955 -1.2287 N 0 0 0 0 0 0 -3.7341 -7.7546 -1.8460 C 0 0 0 0 0 0 -2.8526 -8.6404 -1.2674 C 0 0 0 0 0 0 -1.9452 -7.9414 0.0467 S 0 0 0 0 0 0 -4.6565 -7.9903 -2.9680 C 0 0 0 0 0 0 -4.8971 -9.3032 -3.4344 C 0 0 0 0 0 0 -5.7748 -9.5342 -4.5123 C 0 0 0 0 0 0 -6.4221 -8.4528 -5.1384 C 0 0 0 0 0 0 -6.1907 -7.1410 -4.6846 C 0 0 0 0 0 0 -5.3132 -6.9124 -3.6064 C 0 0 0 0 0 0 -1.2986 -2.5570 1.1509 O 0 0 0 0 0 0 -1.9335 -2.0863 0.0504 C 0 0 0 0 0 0 -3.0788 -2.4328 -0.2452 O 0 0 0 0 0 0 -1.0965 -1.1315 -0.7399 C 0 0 0 0 0 0 0.2352 -0.8400 -0.3456 C 0 0 0 0 0 0 1.0299 0.0559 -1.0870 C 0 0 0 0 0 0 0.5062 0.6756 -2.2352 C 0 0 0 0 0 0 -0.8121 0.3964 -2.6383 C 0 0 0 0 0 0 -1.6116 -0.4989 -1.9009 C 0 0 0 0 0 0 -2.8744 -0.7294 -2.3332 F 0 0 0 0 0 0 -1.3703 -2.3492 3.8105 H 0 0 0 0 0 0 -1.6617 -4.0570 4.1266 H 0 0 0 0 0 0 -0.1705 -3.5505 3.3393 H 0 0 0 0 0 0 -3.2532 -4.4608 0.1310 H 0 0 0 0 0 0 -2.6740 -9.6682 -1.5385 H 0 0 0 0 0 0 -4.4151 -10.1468 -2.9651 H 0 0 0 0 0 0 -5.9522 -10.5422 -4.8582 H 0 0 0 0 0 0 -7.0955 -8.6285 -5.9651 H 0 0 0 0 0 0 -6.6849 -6.3075 -5.1623 H 0 0 0 0 0 0 -5.1442 -5.8989 -3.2719 H 0 0 0 0 0 0 0.6694 -1.3011 0.5299 H 0 0 0 0 0 0 2.0431 0.2663 -0.7740 H 0 0 0 0 0 0 1.1131 1.3629 -2.8067 H 0 0 0 0 0 0 -1.2200 0.8691 -3.5196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC03393166 > 2_R_18_4_1_3 > -18.6215 > 0.000138154 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC03393166-1799 $$$$ ZINC03395141 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.8818 2.9524 7.3450 C 0 0 0 0 0 0 -2.3168 2.5174 6.0055 C 0 0 0 0 0 0 -0.9369 2.2582 5.8764 C 0 0 0 0 0 0 -0.4027 1.8533 4.6385 C 0 0 0 0 0 0 -1.2401 1.6925 3.5150 C 0 0 0 0 0 0 -2.6236 1.9645 3.6446 C 0 0 0 0 0 0 -3.1605 2.3713 4.8816 C 0 0 0 0 0 0 -4.8539 2.6945 5.0000 Cl 0 0 0 0 0 0 -0.6258 1.3001 2.2949 N 0 0 0 0 0 0 -1.1729 0.7434 1.1990 C 0 0 0 0 0 0 -2.3612 0.4456 1.0976 O 0 0 0 0 0 0 -0.2190 0.4642 0.0251 C 0 0 1 0 0 0 -0.4402 -0.5542 -0.2985 H 0 0 0 0 0 0 -0.4687 1.4247 -1.1366 C 0 0 0 0 0 0 -0.3351 2.8231 -0.9698 C 0 0 0 0 0 0 -0.5296 3.6916 -2.0611 C 0 0 0 0 0 0 -0.8522 3.1698 -3.3281 C 0 0 0 0 0 0 -0.9807 1.7790 -3.5034 C 0 0 0 0 0 0 -0.7886 0.9099 -2.4124 C 0 0 0 0 0 0 1.5525 0.5366 0.4630 S 0 0 0 0 0 0 2.1469 -0.2724 -0.9772 C 0 0 0 0 0 0 1.9253 -1.5620 -1.2495 N 0 0 0 0 0 0 2.5293 -1.7932 -2.4688 N 0 0 0 0 0 0 3.0595 -0.6193 -2.8090 C 0 0 0 0 0 0 2.8584 0.3684 -1.9234 N 0 0 0 0 0 0 3.2779 1.7539 -1.9887 C 0 0 0 0 0 0 -3.6376 2.2435 7.6846 H 0 0 0 0 0 0 -2.1063 3.0116 8.1087 H 0 0 0 0 0 0 -3.3478 3.9345 7.2583 H 0 0 0 0 0 0 -0.2800 2.3681 6.7270 H 0 0 0 0 0 0 0.6579 1.6594 4.5645 H 0 0 0 0 0 0 -3.2960 1.8754 2.8047 H 0 0 0 0 0 0 0.3792 1.3862 2.2449 H 0 0 0 0 0 0 -0.0828 3.2370 -0.0040 H 0 0 0 0 0 0 -0.4340 4.7594 -1.9259 H 0 0 0 0 0 0 -1.0056 3.8362 -4.1648 H 0 0 0 0 0 0 -1.2305 1.3772 -4.4750 H 0 0 0 0 0 0 -0.8851 -0.1570 -2.5619 H 0 0 0 0 0 0 3.6033 -0.4788 -3.7319 H 0 0 0 0 0 0 3.7748 2.0340 -1.0595 H 0 0 0 0 0 0 3.9685 1.9001 -2.8194 H 0 0 0 0 0 0 2.4054 2.3915 -2.1347 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03395141 > 12_R_20_10_14_13 > 5.3024 > 9.76246e-05 > 1 > 12_R_20_10_14_13 > 12_R_20_10_14_13 > ZINC03395141-1800 $$$$ ZINC03397527 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 5.3894 1.4208 6.5640 C 0 0 0 0 0 0 4.9941 0.2542 5.8815 C 0 0 0 0 0 0 5.4172 0.0359 4.5557 C 0 0 0 0 0 0 6.2297 0.9859 3.9017 C 0 0 0 0 0 0 6.6293 2.1487 4.5931 C 0 0 0 0 0 0 6.2084 2.3681 5.9196 C 0 0 0 0 0 0 6.6974 0.7591 2.5342 C 0 0 0 0 0 0 8.0172 0.6552 2.1711 C 0 0 0 0 0 0 8.2246 0.3788 0.4646 S 0 0 0 0 0 0 6.5036 0.4149 0.2119 C 0 0 0 0 0 0 5.8297 0.6284 1.3948 C 0 0 0 0 0 0 4.3341 0.7040 1.2975 C 0 0 0 0 0 0 3.5793 0.8985 2.2471 O 0 0 0 0 0 0 3.8609 0.5363 0.0529 N 0 0 0 0 0 0 4.6765 0.3151 -1.0628 C 0 0 0 0 0 0 5.9759 0.2460 -1.0537 N 0 0 0 0 0 0 2.8670 0.5925 -0.1142 H 0 0 0 0 0 0 3.8547 0.1555 -2.3409 C 0 0 0 0 0 0 2.4051 0.3904 -2.2143 N 0 0 0 0 0 0 1.5966 -0.8291 -2.2184 C 0 0 0 0 0 0 0.4002 -0.6997 -1.2751 C 0 0 0 0 0 0 -0.4341 0.5241 -1.6592 C 0 0 0 0 0 0 0.4354 1.7501 -1.8896 C 0 0 0 0 0 0 1.8251 1.6240 -2.1635 C 0 0 0 0 0 0 2.5834 2.8061 -2.3510 C 0 0 0 0 0 0 1.9775 4.0745 -2.2797 C 0 0 0 0 0 0 0.6014 4.1853 -2.0176 C 0 0 0 0 0 0 -0.1663 3.0239 -1.8231 C 0 0 0 0 0 0 5.0626 1.5897 7.5798 H 0 0 0 0 0 0 4.3633 -0.4727 6.3718 H 0 0 0 0 0 0 5.1090 -0.8587 4.0347 H 0 0 0 0 0 0 7.2556 2.8782 4.1008 H 0 0 0 0 0 0 6.5117 3.2641 6.4409 H 0 0 0 0 0 0 8.8823 0.7147 2.8142 H 0 0 0 0 0 0 4.0339 -0.8497 -2.7248 H 0 0 0 0 0 0 4.2680 0.8109 -3.1075 H 0 0 0 0 0 0 2.1912 -1.6948 -1.9221 H 0 0 0 0 0 0 1.2518 -1.0182 -3.2364 H 0 0 0 0 0 0 0.7593 -0.5904 -0.2507 H 0 0 0 0 0 0 -0.2124 -1.6015 -1.2964 H 0 0 0 0 0 0 -0.9806 0.3244 -2.5813 H 0 0 0 0 0 0 -1.1747 0.7298 -0.8859 H 0 0 0 0 0 0 3.6424 2.7734 -2.5514 H 0 0 0 0 0 0 2.5723 4.9642 -2.4259 H 0 0 0 0 0 0 0.1360 5.1591 -1.9625 H 0 0 0 0 0 0 -1.2230 3.1142 -1.6177 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 15 18 1 0 0 0 15 16 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03397527 > -9.11948 > 8.07166e-05 > 1 > ZINC03397527-1801 $$$$ ZINC03398357 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.6232 -9.7122 2.7342 C 0 0 0 0 0 0 -5.5708 -8.6241 1.6819 C 0 0 0 0 0 0 -4.4695 -7.7476 1.6232 C 0 0 0 0 0 0 -4.4211 -6.7378 0.6424 C 0 0 0 0 0 0 -5.4697 -6.5885 -0.2942 C 0 0 0 0 0 0 -6.5682 -7.4753 -0.2282 C 0 0 0 0 0 0 -6.6199 -8.4859 0.7519 C 0 0 0 0 0 0 -5.4193 -5.5392 -1.3244 C 0 0 0 0 0 0 -6.2133 -5.4050 -2.4416 C 0 0 0 0 0 0 -5.8150 -4.0042 -3.3999 S 0 0 0 0 0 0 -4.5550 -3.6318 -2.2326 C 0 0 0 0 0 0 -4.4739 -4.5058 -1.2311 N 0 0 0 0 0 0 -3.6576 -2.5476 -2.2443 N 0 0 0 0 0 0 -3.5636 -1.5477 -3.1333 C 0 0 0 0 0 0 -4.2748 -1.4365 -4.1290 O 0 0 0 0 0 0 -2.4806 -0.4992 -2.8671 C 0 0 0 0 0 0 -1.9676 -0.6512 -1.5460 O 0 0 0 0 0 0 -0.9814 0.1559 -1.1216 C 0 0 0 0 0 0 -0.4717 1.0288 -1.8244 O 0 0 0 0 0 0 -0.5661 -0.1240 0.2832 C 0 0 0 0 0 0 -1.2104 -1.1062 1.0758 C 0 0 0 0 0 0 -0.7908 -1.3445 2.3996 C 0 0 0 0 0 0 0.2749 -0.6056 2.9463 C 0 0 0 0 0 0 0.9210 0.3735 2.1690 C 0 0 0 0 0 0 0.5019 0.6126 0.8454 C 0 0 0 0 0 0 -5.0977 -9.4048 3.6388 H 0 0 0 0 0 0 -6.6537 -9.9418 3.0067 H 0 0 0 0 0 0 -5.1559 -10.6223 2.3576 H 0 0 0 0 0 0 -3.6561 -7.8449 2.3277 H 0 0 0 0 0 0 -3.5676 -6.0766 0.6111 H 0 0 0 0 0 0 -7.3864 -7.3848 -0.9259 H 0 0 0 0 0 0 -7.4690 -9.1532 0.7859 H 0 0 0 0 0 0 -7.0119 -6.0519 -2.7670 H 0 0 0 0 0 0 -3.0089 -2.5071 -1.4750 H 0 0 0 0 0 0 -2.9095 0.4962 -2.9973 H 0 0 0 0 0 0 -1.6870 -0.6209 -3.6065 H 0 0 0 0 0 0 -2.0336 -1.6859 0.6853 H 0 0 0 0 0 0 -1.2885 -2.0948 2.9974 H 0 0 0 0 0 0 0.5958 -0.7885 3.9618 H 0 0 0 0 0 0 1.7387 0.9428 2.5873 H 0 0 0 0 0 0 1.0074 1.3683 0.2596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03398357 > -22.0075 > 0.000141118 > 1 > ZINC03398357-1802 $$$$ ZINC03398454 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.8404 0.8809 -3.5204 C 0 0 0 0 0 0 6.3515 0.3024 -2.1896 C 0 0 1 0 0 0 6.6825 -0.7199 -2.3855 H 0 0 0 0 0 0 7.5423 1.0989 -1.6139 C 0 0 0 0 0 0 7.7987 2.2204 -2.0499 O 0 0 0 0 0 0 8.2486 0.4899 -0.6507 N 0 0 0 0 0 0 9.3762 0.9705 0.0426 C 0 0 0 0 0 0 9.9056 0.2053 0.9952 N 0 0 0 0 0 0 11.0227 0.7867 1.6145 C 0 0 0 0 0 0 11.3132 2.0239 1.0839 C 0 0 0 0 0 0 10.2178 2.4970 -0.1870 S 0 0 0 0 0 0 11.7259 0.0700 2.6905 C 0 0 0 0 0 0 12.9766 0.5318 3.1611 C 0 0 0 0 0 0 13.6518 -0.1472 4.1948 C 0 0 0 0 0 0 13.0825 -1.2975 4.7720 C 0 0 0 0 0 0 11.8378 -1.7673 4.3136 C 0 0 0 0 0 0 11.1647 -1.0871 3.2796 C 0 0 0 0 0 0 5.2573 0.3074 -1.2715 O 0 0 0 0 0 0 5.2166 -0.5333 -0.2136 C 0 0 0 0 0 0 6.1083 -1.3490 0.0331 O 0 0 0 0 0 0 3.9938 -0.3661 0.6216 C 0 0 0 0 0 0 3.8169 -1.1859 1.7600 C 0 0 0 0 0 0 2.6724 -1.0511 2.5704 C 0 0 0 0 0 0 1.6918 -0.0936 2.2505 C 0 0 0 0 0 0 1.8565 0.7289 1.1204 C 0 0 0 0 0 0 3.0008 0.5946 0.3093 C 0 0 0 0 0 0 5.4584 1.8944 -3.3907 H 0 0 0 0 0 0 6.6374 0.9209 -4.2638 H 0 0 0 0 0 0 5.0350 0.2711 -3.9289 H 0 0 0 0 0 0 7.9075 -0.4128 -0.3474 H 0 0 0 0 0 0 12.1067 2.6961 1.3674 H 0 0 0 0 0 0 13.4335 1.4088 2.7292 H 0 0 0 0 0 0 14.6080 0.2145 4.5443 H 0 0 0 0 0 0 13.5994 -1.8190 5.5648 H 0 0 0 0 0 0 11.3967 -2.6497 4.7540 H 0 0 0 0 0 0 10.2087 -1.4594 2.9409 H 0 0 0 0 0 0 4.5626 -1.9252 2.0183 H 0 0 0 0 0 0 2.5480 -1.6827 3.4382 H 0 0 0 0 0 0 0.8143 0.0105 2.8723 H 0 0 0 0 0 0 1.1046 1.4651 0.8750 H 0 0 0 0 0 0 3.1043 1.2394 -0.5518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03398454 > 2_S_18_4_1_3 > -21.6032 > 0.000102184 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC03398454-1803 $$$$ ZINC03399496 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.8483 4.0465 1.8417 C 0 0 0 0 0 0 -0.4180 2.8859 0.9250 C 0 0 1 0 0 0 -0.6556 1.9443 1.4203 H 0 0 0 0 0 0 -1.2589 2.8636 -0.3630 C 0 0 0 0 0 0 -2.4835 2.9339 -0.2832 O 0 0 0 0 0 0 -0.5797 2.7725 -1.5195 N 0 0 0 0 0 0 -1.0491 2.7300 -2.8610 C 0 0 0 0 0 0 -0.0852 2.9419 -3.8825 C 0 0 0 0 0 0 -0.4478 2.9057 -5.2479 C 0 0 0 0 0 0 -1.7900 2.6470 -5.5614 C 0 0 0 0 0 0 -2.7328 2.4313 -4.5792 C 0 0 0 0 0 0 -2.3998 2.4620 -3.2154 C 0 0 0 0 0 0 -3.9406 2.1990 -5.1537 O 0 0 0 0 0 0 -3.7299 2.2818 -6.5395 C 0 0 0 0 0 0 -2.3745 2.5598 -6.7826 O 0 0 0 0 0 0 1.3905 2.9310 0.6206 S 0 0 0 0 0 0 1.9990 2.3442 2.1666 C 0 0 0 0 0 0 1.2852 1.7090 3.0964 N 0 0 0 0 0 0 2.0248 1.3497 4.2315 C 0 0 0 0 0 0 3.3410 1.7341 4.1190 C 0 0 0 0 0 0 3.6824 2.5438 2.6140 S 0 0 0 0 0 0 1.3696 0.6481 5.3469 C 0 0 0 0 0 0 2.1372 0.1096 6.4052 C 0 0 0 0 0 0 1.5144 -0.5586 7.4780 C 0 0 0 0 0 0 0.1141 -0.6954 7.5059 C 0 0 0 0 0 0 -0.6617 -0.1636 6.4594 C 0 0 0 0 0 0 -0.0371 0.5039 5.3875 C 0 0 0 0 0 0 -0.6324 5.0118 1.3832 H 0 0 0 0 0 0 -1.9183 4.0123 2.0513 H 0 0 0 0 0 0 -0.3338 4.0093 2.8013 H 0 0 0 0 0 0 0.4223 2.7827 -1.3905 H 0 0 0 0 0 0 0.9453 3.1398 -3.6259 H 0 0 0 0 0 0 0.2806 3.0700 -6.0277 H 0 0 0 0 0 0 -3.1711 2.2766 -2.4838 H 0 0 0 0 0 0 -4.3476 3.0786 -6.9554 H 0 0 0 0 0 0 -3.9997 1.3343 -7.0074 H 0 0 0 0 0 0 4.1356 1.5943 4.8342 H 0 0 0 0 0 0 3.2125 0.1988 6.4025 H 0 0 0 0 0 0 2.1117 -0.9677 8.2801 H 0 0 0 0 0 0 -0.3647 -1.2080 8.3280 H 0 0 0 0 0 0 -1.7372 -0.2664 6.4766 H 0 0 0 0 0 0 -0.6490 0.9075 4.5936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03399496 > 2_S_16_4_1_3 > 6.95863 > 0.000113848 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03399496-1804 $$$$ ZINC03399571 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -1.1971 -4.2597 0.7788 C 0 0 0 0 0 0 -0.8214 -2.9032 0.7460 C 0 0 0 0 0 0 -1.7821 -1.9118 0.4595 C 0 0 0 0 0 0 -3.1232 -2.2826 0.2252 C 0 0 0 0 0 0 -3.5039 -3.6396 0.2502 C 0 0 0 0 0 0 -2.5336 -4.6262 0.5294 C 0 0 0 0 0 0 -4.7934 -3.9641 0.0376 N 0 0 0 0 0 0 -5.4354 -4.8930 -0.6962 C 0 0 0 0 0 0 -6.8477 -4.9164 -0.7698 C 0 0 0 0 0 0 -7.8884 -4.1032 -0.1691 C 0 0 0 0 0 0 -9.1385 -4.5287 -0.5543 C 0 0 0 0 0 0 -9.1317 -5.8960 -1.6325 S 0 0 0 0 0 0 -7.3761 -5.9490 -1.6017 C 0 0 0 0 0 0 -6.6542 -6.8687 -2.2967 N 0 0 0 0 0 0 -5.3460 -6.7091 -2.1184 C 0 0 0 0 0 0 -4.7138 -5.7988 -1.3815 N 0 0 0 0 0 0 -1.3860 -0.5101 0.4071 C 0 0 0 0 0 0 -0.7916 0.0936 1.4401 N 0 0 0 0 0 0 -0.5889 1.3960 1.0542 N 0 0 0 0 0 0 -1.0633 1.4759 -0.1881 C 0 0 0 0 0 0 -1.5620 0.3081 -0.6566 N 0 0 0 0 0 0 -2.1807 -0.0220 -1.9400 C 0 0 0 0 0 0 -1.6935 0.8365 -3.1181 C 0 0 0 0 0 0 -2.2853 2.2568 -3.1584 C 0 0 0 0 0 0 -2.2958 2.9942 -1.8090 C 0 0 0 0 0 0 -1.0329 2.7544 -0.9700 C 0 0 0 0 0 0 -0.4619 -5.0205 0.9960 H 0 0 0 0 0 0 0.2034 -2.6176 0.9391 H 0 0 0 0 0 0 -3.8525 -1.5128 0.0221 H 0 0 0 0 0 0 -2.8113 -5.6703 0.5577 H 0 0 0 0 0 0 -5.4404 -3.2706 0.3732 H 0 0 0 0 0 0 -7.6959 -3.2774 0.4995 H 0 0 0 0 0 0 -10.0928 -4.1131 -0.2597 H 0 0 0 0 0 0 -4.7123 -7.4085 -2.6435 H 0 0 0 0 0 0 -1.9556 -1.0664 -2.1610 H 0 0 0 0 0 0 -3.2637 0.0489 -1.8347 H 0 0 0 0 0 0 -0.6032 0.8805 -3.1081 H 0 0 0 0 0 0 -1.9507 0.3347 -4.0520 H 0 0 0 0 0 0 -1.7202 2.8421 -3.8854 H 0 0 0 0 0 0 -3.3059 2.2176 -3.5419 H 0 0 0 0 0 0 -2.3932 4.0617 -2.0103 H 0 0 0 0 0 0 -3.1773 2.7231 -1.2258 H 0 0 0 0 0 0 -0.9279 3.5717 -0.2552 H 0 0 0 0 0 0 -0.1347 2.7781 -1.5873 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03399571 > -20.3683 > 0.000125418 > 1 > ZINC03399571-1805 $$$$ ZINC03400390 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.6993 1.8854 -0.1371 C 0 0 0 0 0 0 1.3466 2.5653 -0.0856 C 0 0 0 0 0 0 0.1678 1.8131 -0.2655 C 0 0 0 0 0 0 -1.0887 2.4460 -0.2103 C 0 0 0 0 0 0 -1.1702 3.8335 0.0187 C 0 0 0 0 0 0 0.0059 4.5965 0.1888 C 0 0 0 0 0 0 1.2619 3.9548 0.1409 C 0 0 0 0 0 0 -0.0629 6.0377 0.4186 C 0 0 0 0 0 0 0.6162 6.6302 1.4065 N 0 0 0 0 0 0 0.3087 7.9677 1.3329 N 0 0 0 0 0 0 -0.5295 8.0839 0.3037 C 0 0 0 0 0 0 -0.7831 6.9152 -0.3167 N 0 0 0 0 0 0 -1.6162 6.6760 -1.4849 C 0 0 0 0 0 0 -1.2484 9.6017 -0.2438 S 0 0 0 0 0 0 -1.0604 10.6344 1.2599 C 0 0 2 0 0 0 -0.0543 10.4874 1.6531 H 0 0 0 0 0 0 -2.0763 10.2152 2.3397 C 0 0 0 0 0 0 -1.1440 12.1450 0.9787 C 0 0 0 0 0 0 -1.2149 12.9313 1.9208 O 0 0 0 0 0 0 -1.1311 12.5164 -0.3115 N 0 0 0 0 0 0 -1.1939 13.8034 -0.9080 C 0 0 0 0 0 0 -1.1600 15.0277 -0.1960 C 0 0 0 0 0 0 -1.2236 16.2520 -0.8908 C 0 0 0 0 0 0 -1.3183 16.2658 -2.2956 C 0 0 0 0 0 0 -1.3476 15.0513 -3.0072 C 0 0 0 0 0 0 -1.2842 13.8277 -2.3148 C 0 0 0 0 0 0 -1.3097 12.6610 -3.0046 F 0 0 0 0 0 0 3.0849 1.8898 -1.1568 H 0 0 0 0 0 0 3.4170 2.3982 0.5041 H 0 0 0 0 0 0 2.6290 0.8507 0.1999 H 0 0 0 0 0 0 0.2222 0.7478 -0.4401 H 0 0 0 0 0 0 -1.9906 1.8651 -0.3391 H 0 0 0 0 0 0 -2.1379 4.3101 0.0716 H 0 0 0 0 0 0 2.1607 4.5390 0.2820 H 0 0 0 0 0 0 -2.6550 6.5592 -1.1762 H 0 0 0 0 0 0 -1.5425 7.5135 -2.1790 H 0 0 0 0 0 0 -1.2901 5.7771 -2.0080 H 0 0 0 0 0 0 -1.9545 9.1685 2.6172 H 0 0 0 0 0 0 -1.9528 10.8016 3.2513 H 0 0 0 0 0 0 -3.1008 10.3543 1.9938 H 0 0 0 0 0 0 -1.1079 11.7457 -0.9666 H 0 0 0 0 0 0 -1.0828 15.0578 0.8800 H 0 0 0 0 0 0 -1.1983 17.1820 -0.3408 H 0 0 0 0 0 0 -1.3667 17.2059 -2.8262 H 0 0 0 0 0 0 -1.4178 15.0531 -4.0847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 M END > ZINC03400390 > 15_R_14_18_17_16 > -3.62686 > 0.000206728 > 1 > 15_R_14_18_17_16 > 15_R_14_18_17_16 > ZINC03400390-1806 $$$$ ZINC03401446 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.9948 -2.6732 8.7243 C 0 0 0 0 0 0 1.9541 -4.0339 8.3634 C 0 0 0 0 0 0 2.8067 -4.5216 7.3539 C 0 0 0 0 0 0 3.7042 -3.6494 6.7030 C 0 0 0 0 0 0 3.7407 -2.2863 7.0646 C 0 0 0 0 0 0 2.8878 -1.7996 8.0742 C 0 0 0 0 0 0 4.6180 -4.1704 5.6118 C 0 0 0 0 0 0 3.9900 -4.0149 4.2183 C 0 0 0 0 0 0 4.8724 -4.5651 3.0800 C 0 0 1 0 0 0 5.0468 -5.6364 3.1862 H 0 0 0 0 0 0 4.2908 -4.2739 1.7088 C 0 0 0 0 0 0 3.1936 -4.6815 1.3287 O 0 0 0 0 0 0 5.1624 -3.5283 1.0208 N 0 0 0 0 0 0 6.2479 -3.2553 1.7584 C 0 0 0 0 0 0 7.2139 -2.5763 1.4236 O 0 0 0 0 0 0 6.1283 -3.8540 2.9458 N 0 0 0 0 0 0 4.8636 -2.8623 -0.2520 C 0 0 0 0 0 0 3.6701 -1.9718 -0.0889 C 0 0 0 0 0 0 3.5691 -1.1045 0.9284 N 0 0 0 0 0 0 2.3572 -0.4267 0.8519 C 0 0 0 0 0 0 1.8872 0.5583 1.7457 C 0 0 0 0 0 0 0.6344 1.1763 1.5612 C 0 0 0 0 0 0 -0.1754 0.8147 0.4675 C 0 0 0 0 0 0 0.2676 -0.1651 -0.4416 C 0 0 0 0 0 0 1.5204 -0.7758 -0.2475 C 0 0 0 0 0 0 2.3095 -2.0150 -1.2173 S 0 0 0 0 0 0 1.3398 -2.2994 9.4979 H 0 0 0 0 0 0 1.2671 -4.7037 8.8600 H 0 0 0 0 0 0 2.7657 -5.5661 7.0805 H 0 0 0 0 0 0 4.4198 -1.6085 6.5675 H 0 0 0 0 0 0 2.9173 -0.7551 8.3488 H 0 0 0 0 0 0 4.8466 -5.2191 5.8064 H 0 0 0 0 0 0 5.5663 -3.6347 5.6657 H 0 0 0 0 0 0 3.7600 -2.9627 4.0371 H 0 0 0 0 0 0 3.0297 -4.5339 4.2019 H 0 0 0 0 0 0 6.8261 -3.7832 3.6684 H 0 0 0 0 0 0 4.6513 -3.6154 -1.0114 H 0 0 0 0 0 0 5.7025 -2.2666 -0.6151 H 0 0 0 0 0 0 2.5102 0.8329 2.5820 H 0 0 0 0 0 0 0.2952 1.9280 2.2601 H 0 0 0 0 0 0 -1.1376 1.2893 0.3277 H 0 0 0 0 0 0 -0.3441 -0.4535 -1.2835 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03401446 > 9_S_16_11_8_10 > -27.086 > 0.000109923 > 1 > 9_S_16_11_8_10 > 9_S_16_11_8_10 > ZINC03401446-1807 $$$$ ZINC03404855 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.6566 1.9482 -3.2065 C 0 0 0 0 0 0 2.2173 2.2968 -1.9488 O 0 0 0 0 0 0 1.4016 2.9063 -1.0138 C 0 0 0 0 0 0 0.0364 3.2218 -1.2463 C 0 0 0 0 0 0 -0.7508 3.8453 -0.2527 C 0 0 0 0 0 0 -2.1258 4.3059 -0.1216 C 0 0 0 0 0 0 -3.2876 4.3365 -0.9277 C 0 0 0 0 0 0 -4.4923 4.8867 -0.4376 C 0 0 0 0 0 0 -4.5608 5.4175 0.8682 C 0 0 0 0 0 0 -3.4209 5.4012 1.6947 C 0 0 0 0 0 0 -2.2316 4.8503 1.1908 C 0 0 0 0 0 0 -1.0197 4.7437 1.8412 O 0 0 0 0 0 0 -0.1186 4.1419 0.9866 C 0 0 0 0 0 0 1.2268 3.8433 1.2466 C 0 0 0 0 0 0 1.9930 3.2205 0.2337 C 0 0 0 0 0 0 3.3594 2.8642 0.3701 N 0 0 0 0 0 0 4.2335 3.0611 1.3706 C 0 0 0 0 0 0 3.9646 3.6164 2.4326 O 0 0 0 0 0 0 5.6541 2.5373 1.1380 C 0 0 0 0 0 0 5.7979 2.1068 -0.2139 O 0 0 0 0 0 0 6.9601 1.5814 -0.6267 C 0 0 0 0 0 0 7.9374 1.4341 0.1064 O 0 0 0 0 0 0 6.9373 1.1906 -2.0640 C 0 0 0 0 0 0 5.8018 1.4046 -2.8854 C 0 0 0 0 0 0 5.8195 1.0207 -4.2412 C 0 0 0 0 0 0 6.9694 0.4204 -4.7882 C 0 0 0 0 0 0 8.1011 0.2046 -3.9812 C 0 0 0 0 0 0 8.0850 0.5877 -2.6277 C 0 0 0 0 0 0 9.2058 -0.3723 -4.5080 F 0 0 0 0 0 0 2.4203 1.4709 -3.8205 H 0 0 0 0 0 0 0.8346 1.2397 -3.0948 H 0 0 0 0 0 0 1.3052 2.8296 -3.7447 H 0 0 0 0 0 0 -0.4425 2.9967 -2.1857 H 0 0 0 0 0 0 -3.2510 3.9342 -1.9291 H 0 0 0 0 0 0 -5.3699 4.9015 -1.0680 H 0 0 0 0 0 0 -5.4868 5.8364 1.2349 H 0 0 0 0 0 0 -3.4550 5.8030 2.6966 H 0 0 0 0 0 0 1.6350 4.0971 2.2123 H 0 0 0 0 0 0 3.7484 2.4012 -0.4391 H 0 0 0 0 0 0 6.3677 3.3317 1.3640 H 0 0 0 0 0 0 5.8410 1.7124 1.8280 H 0 0 0 0 0 0 4.9075 1.8659 -2.4914 H 0 0 0 0 0 0 4.9522 1.1877 -4.8631 H 0 0 0 0 0 0 6.9897 0.1242 -5.8266 H 0 0 0 0 0 0 8.9648 0.4136 -2.0242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 15 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC03404855 > -10.3706 > 8.87748e-05 > 1 > ZINC03404855-1808 $$$$ ZINC03409543 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.8052 0.2209 1.7109 C 0 0 0 0 0 0 -2.4691 0.7601 0.3064 C 0 0 1 0 0 0 -2.3296 -0.3691 -0.7177 C 0 0 0 0 0 0 -1.5510 -1.3182 -0.6036 O 0 0 0 0 0 0 -3.2039 -0.1672 -1.7082 N 0 0 0 0 0 0 -3.9945 0.8815 -1.4396 C 0 0 0 0 0 0 -4.9261 1.2928 -2.1257 O 0 0 0 0 0 0 -3.6315 1.4096 -0.2694 N 0 0 0 0 0 0 -3.4448 -1.1178 -2.7947 C 0 0 0 0 0 0 -4.4542 -2.1900 -2.4183 C 0 0 0 0 0 0 -4.0230 -3.3809 -1.7968 C 0 0 0 0 0 0 -4.9609 -4.3659 -1.4300 C 0 0 0 0 0 0 -6.3312 -4.1626 -1.6796 C 0 0 0 0 0 0 -6.7649 -2.9730 -2.2944 C 0 0 0 0 0 0 -5.8288 -1.9865 -2.6621 C 0 0 0 0 0 0 -7.2318 -5.1086 -1.3245 F 0 0 0 0 0 0 -1.2127 1.6482 0.3109 C 0 0 0 0 0 0 0.0203 1.1198 0.7610 C 0 0 0 0 0 0 1.1830 1.9130 0.7830 C 0 0 0 0 0 0 1.1314 3.2541 0.3577 C 0 0 0 0 0 0 2.2914 4.0547 0.3763 C 0 0 0 0 0 0 2.2504 5.3980 -0.0476 C 0 0 0 0 0 0 1.0187 5.9371 -0.4959 C 0 0 0 0 0 0 -0.1437 5.1415 -0.5164 C 0 0 0 0 0 0 -0.0934 3.7992 -0.0909 C 0 0 0 0 0 0 -1.2553 3.0008 -0.1112 C 0 0 0 0 0 0 3.4325 6.1037 0.0053 O 0 0 0 0 0 0 3.4246 7.4583 -0.4206 C 0 0 0 0 0 0 -2.9915 1.0353 2.4112 H 0 0 0 0 0 0 -3.6911 -0.4156 1.6961 H 0 0 0 0 0 0 -1.9893 -0.3791 2.1155 H 0 0 0 0 0 0 -4.0934 2.2013 0.1460 H 0 0 0 0 0 0 -3.7952 -0.5854 -3.6809 H 0 0 0 0 0 0 -2.5067 -1.5916 -3.0902 H 0 0 0 0 0 0 -2.9726 -3.5402 -1.5952 H 0 0 0 0 0 0 -4.6333 -5.2786 -0.9549 H 0 0 0 0 0 0 -7.8175 -2.8200 -2.4803 H 0 0 0 0 0 0 -6.1700 -1.0716 -3.1265 H 0 0 0 0 0 0 0.0866 0.0907 1.0857 H 0 0 0 0 0 0 2.1140 1.4852 1.1261 H 0 0 0 0 0 0 3.2288 3.6414 0.7181 H 0 0 0 0 0 0 0.9381 6.9598 -0.8301 H 0 0 0 0 0 0 -1.0729 5.5697 -0.8621 H 0 0 0 0 0 0 -2.1755 3.4458 -0.4578 H 0 0 0 0 0 0 3.1355 7.5450 -1.4688 H 0 0 0 0 0 0 2.7556 8.0647 0.1914 H 0 0 0 0 0 0 4.4279 7.8724 -0.3206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03409543 > 2_R_8_3_17_1 > 4.36508 > 5.98125e-05 > 1 > 2_R_8_3_17_1 > 2_R_8_3_17_1 > ZINC03409543-1809 $$$$ ZINC03409545 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.2821 1.0646 1.6595 C 0 0 0 0 0 0 -2.6289 1.0810 0.2633 C 0 0 2 0 0 0 -3.5579 1.6863 -0.7921 C 0 0 0 0 0 0 -4.0541 2.8125 -0.7170 O 0 0 0 0 0 0 -3.7586 0.7874 -1.7605 N 0 0 0 0 0 0 -3.1847 -0.3836 -1.4502 C 0 0 0 0 0 0 -3.2289 -1.4196 -2.1079 O 0 0 0 0 0 0 -2.5666 -0.2652 -0.2738 N 0 0 0 0 0 0 -4.6995 0.9710 -2.8665 C 0 0 0 0 0 0 -6.1175 0.5658 -2.4991 C 0 0 0 0 0 0 -6.5539 -0.7589 -2.7119 C 0 0 0 0 0 0 -7.8623 -1.1378 -2.3523 C 0 0 0 0 0 0 -8.7362 -0.1964 -1.7766 C 0 0 0 0 0 0 -8.3017 1.1245 -1.5581 C 0 0 0 0 0 0 -6.9938 1.5057 -1.9168 C 0 0 0 0 0 0 -9.9921 -0.5623 -1.4293 F 0 0 0 0 0 0 -1.2689 1.8005 0.2672 C 0 0 0 0 0 0 -1.1893 3.1515 0.6804 C 0 0 0 0 0 0 0.0434 3.8308 0.7012 C 0 0 0 0 0 0 1.2224 3.1672 0.3118 C 0 0 0 0 0 0 2.4606 3.8406 0.3293 C 0 0 0 0 0 0 3.6463 3.1854 -0.0589 C 0 0 0 0 0 0 3.5768 1.8309 -0.4700 C 0 0 0 0 0 0 2.3421 1.1530 -0.4894 C 0 0 0 0 0 0 1.1614 1.8160 -0.0997 C 0 0 0 0 0 0 -0.0756 1.1398 -0.1189 C 0 0 0 0 0 0 4.8093 3.9225 -0.0099 O 0 0 0 0 0 0 6.0200 3.2917 -0.4004 C 0 0 0 0 0 0 -3.4543 2.0745 2.0331 H 0 0 0 0 0 0 -4.2501 0.5615 1.6447 H 0 0 0 0 0 0 -2.6503 0.5505 2.3839 H 0 0 0 0 0 0 -2.0754 -1.0228 0.1705 H 0 0 0 0 0 0 -4.6936 2.0132 -3.1916 H 0 0 0 0 0 0 -4.3701 0.3930 -3.7319 H 0 0 0 0 0 0 -5.8854 -1.4895 -3.1459 H 0 0 0 0 0 0 -8.1989 -2.1509 -2.5145 H 0 0 0 0 0 0 -8.9744 1.8423 -1.1129 H 0 0 0 0 0 0 -6.6639 2.5200 -1.7391 H 0 0 0 0 0 0 -2.0819 3.6845 0.9772 H 0 0 0 0 0 0 0.0778 4.8639 1.0157 H 0 0 0 0 0 0 2.5107 4.8730 0.6427 H 0 0 0 0 0 0 4.4574 1.2878 -0.7762 H 0 0 0 0 0 0 2.3089 0.1212 -0.8065 H 0 0 0 0 0 0 -0.0896 0.1084 -0.4366 H 0 0 0 0 0 0 5.9819 2.9650 -1.4405 H 0 0 0 0 0 0 6.8414 4.0023 -0.3086 H 0 0 0 0 0 0 6.2494 2.4386 0.2394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03409545 > 2_S_8_3_17_1 > 4.36508 > 8.32587e-05 > 1 > 2_S_8_3_17_1 > 2_S_8_3_17_1 > ZINC03409545-1810 $$$$ ZINC03409663 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -6.3023 2.4987 -1.6158 C 0 0 0 0 0 0 -7.3596 3.0837 -0.6932 C 0 0 0 0 0 0 -8.6619 3.2989 -1.1924 C 0 0 0 0 0 0 -9.6616 3.8388 -0.3625 C 0 0 0 0 0 0 -9.3662 4.1630 0.9726 C 0 0 0 0 0 0 -8.0702 3.9521 1.4786 C 0 0 0 0 0 0 -7.0519 3.4186 0.6498 C 0 0 0 0 0 0 -5.7289 3.1653 1.1091 N 0 0 0 0 0 0 -5.0725 3.6399 2.1817 C 0 0 0 0 0 0 -5.5507 4.4159 3.0043 O 0 0 0 0 0 0 -3.6297 3.1653 2.3562 C 0 0 0 0 0 0 -2.9330 2.3065 0.9008 S 0 0 0 0 0 0 -1.3137 1.9826 1.5215 C 0 0 0 0 0 0 -0.8867 2.2464 2.7618 N 0 0 0 0 0 0 0.4383 1.8256 2.8171 N 0 0 0 0 0 0 0.7173 1.3376 1.6054 C 0 0 0 0 0 0 -0.3423 1.4195 0.7874 N 0 0 0 0 0 0 -0.4157 1.0029 -0.5571 C 0 0 0 0 0 0 -0.3484 1.9554 -1.5956 C 0 0 0 0 0 0 -0.4171 1.5367 -2.9386 C 0 0 0 0 0 0 -0.5520 0.1681 -3.2446 C 0 0 0 0 0 0 -0.6188 -0.7834 -2.2077 C 0 0 0 0 0 0 -0.5504 -0.3675 -0.8637 C 0 0 0 0 0 0 2.0391 0.7747 1.1996 C 0 0 0 0 0 0 -10.3331 4.6727 1.7712 F 0 0 0 0 0 0 -5.9560 1.5359 -1.2389 H 0 0 0 0 0 0 -6.6932 2.3422 -2.6215 H 0 0 0 0 0 0 -5.4473 3.1714 -1.6931 H 0 0 0 0 0 0 -8.9045 3.0513 -2.2155 H 0 0 0 0 0 0 -10.6585 4.0030 -0.7439 H 0 0 0 0 0 0 -7.8883 4.2025 2.5123 H 0 0 0 0 0 0 -5.1535 2.5913 0.5105 H 0 0 0 0 0 0 -3.5916 2.5019 3.2209 H 0 0 0 0 0 0 -3.0098 4.0314 2.5914 H 0 0 0 0 0 0 -0.2458 3.0065 -1.3655 H 0 0 0 0 0 0 -0.3666 2.2658 -3.7346 H 0 0 0 0 0 0 -0.6049 -0.1521 -4.2757 H 0 0 0 0 0 0 -0.7237 -1.8327 -2.4436 H 0 0 0 0 0 0 -0.6052 -1.1008 -0.0715 H 0 0 0 0 0 0 2.4079 1.2824 0.3085 H 0 0 0 0 0 0 2.7662 0.9078 2.0010 H 0 0 0 0 0 0 1.9447 -0.2903 0.9892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03409663 > 2.97865 > 0.000147907 > 1 > ZINC03409663-1811 $$$$ ZINC03409665 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.0705 1.1525 -0.7368 C 0 0 0 0 0 0 0.6718 1.5457 -0.3068 C 0 0 0 0 0 0 -0.4283 1.3265 -1.1602 C 0 0 0 0 0 0 -1.7243 1.6958 -0.7513 C 0 0 0 0 0 0 -1.9394 2.2810 0.5150 C 0 0 0 0 0 0 -0.8281 2.5069 1.3643 C 0 0 0 0 0 0 0.4679 2.1387 0.9553 C 0 0 0 0 0 0 1.5225 2.3600 1.7759 F 0 0 0 0 0 0 -3.2771 2.6365 0.8439 N 0 0 0 0 0 0 -3.8220 2.9544 2.0315 C 0 0 0 0 0 0 -3.2066 2.9842 3.0934 O 0 0 0 0 0 0 -5.3140 3.2891 2.0299 C 0 0 0 0 0 0 -6.1734 2.9390 0.4557 S 0 0 0 0 0 0 -7.8011 3.4432 0.9136 C 0 0 0 0 0 0 -8.1475 3.9877 2.0859 N 0 0 0 0 0 0 -9.5150 4.2338 2.0143 N 0 0 0 0 0 0 -9.8974 3.8198 0.8033 C 0 0 0 0 0 0 -8.8640 3.3299 0.1029 N 0 0 0 0 0 0 -8.8933 2.8070 -1.2056 C 0 0 0 0 0 0 -8.9531 3.6803 -2.3119 C 0 0 0 0 0 0 -8.9893 3.1568 -3.6191 C 0 0 0 0 0 0 -8.9666 1.7627 -3.8213 C 0 0 0 0 0 0 -8.9071 0.8905 -2.7166 C 0 0 0 0 0 0 -8.8710 1.4111 -1.4083 C 0 0 0 0 0 0 -11.2962 3.8842 0.2857 C 0 0 0 0 0 0 2.7148 2.0317 -0.7659 H 0 0 0 0 0 0 2.4956 0.4432 -0.0261 H 0 0 0 0 0 0 2.0744 0.6915 -1.7245 H 0 0 0 0 0 0 -0.2841 0.8753 -2.1310 H 0 0 0 0 0 0 -2.5539 1.5190 -1.4208 H 0 0 0 0 0 0 -0.9366 2.9677 2.3339 H 0 0 0 0 0 0 -3.9500 2.6060 0.0912 H 0 0 0 0 0 0 -5.7921 2.7247 2.8315 H 0 0 0 0 0 0 -5.4251 4.3460 2.2747 H 0 0 0 0 0 0 -8.9677 4.7505 -2.1618 H 0 0 0 0 0 0 -9.0329 3.8248 -4.4673 H 0 0 0 0 0 0 -8.9935 1.3620 -4.8249 H 0 0 0 0 0 0 -8.8886 -0.1787 -2.8727 H 0 0 0 0 0 0 -8.8244 0.7381 -0.5638 H 0 0 0 0 0 0 -11.6219 2.8979 -0.0447 H 0 0 0 0 0 0 -11.9714 4.2283 1.0695 H 0 0 0 0 0 0 -11.3545 4.5778 -0.5527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03409665 > 6.23771 > 0.000111505 > 1 > ZINC03409665-1812 $$$$ ZINC03409766 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.5097 0.1950 4.0096 C 0 0 0 0 0 0 3.2165 0.5558 3.3567 C 0 0 0 0 0 0 2.0243 0.5136 3.9572 N 0 0 0 0 0 0 1.1014 0.9146 2.9967 N 0 0 0 0 0 0 1.8010 1.1767 1.8860 C 0 0 0 0 0 0 3.1106 0.9595 2.0823 N 0 0 0 0 0 0 4.1562 1.1224 1.1510 C 0 0 0 0 0 0 4.3588 0.1586 0.1409 C 0 0 0 0 0 0 5.4079 0.3206 -0.7847 C 0 0 0 0 0 0 6.2552 1.4430 -0.7011 C 0 0 0 0 0 0 6.0536 2.4054 0.3078 C 0 0 0 0 0 0 5.0048 2.2463 1.2345 C 0 0 0 0 0 0 1.1336 1.7256 0.3452 S 0 0 0 0 0 0 -0.5183 2.3132 0.8795 C 0 0 1 0 0 0 -0.9354 1.5782 1.5682 H 0 0 0 0 0 0 -0.4068 3.6644 1.6107 C 0 0 0 0 0 0 -1.5412 2.3893 -0.2672 C 0 0 0 0 0 0 -2.6400 2.9003 -0.0614 O 0 0 0 0 0 0 -1.1588 1.8756 -1.4473 N 0 0 0 0 0 0 -1.8456 1.7788 -2.6864 C 0 0 0 0 0 0 -3.1767 2.2091 -2.9105 C 0 0 0 0 0 0 -3.7624 2.0636 -4.1838 C 0 0 0 0 0 0 -3.0294 1.4892 -5.2400 C 0 0 0 0 0 0 -1.7069 1.0587 -5.0211 C 0 0 0 0 0 0 -1.1204 1.2033 -3.7499 C 0 0 0 0 0 0 0.1525 0.7853 -3.5441 F 0 0 0 0 0 0 5.0312 -0.5604 3.4219 H 0 0 0 0 0 0 5.1436 1.0768 4.0989 H 0 0 0 0 0 0 4.3280 -0.2056 5.0072 H 0 0 0 0 0 0 3.7097 -0.7028 0.0709 H 0 0 0 0 0 0 5.5609 -0.4153 -1.5610 H 0 0 0 0 0 0 7.0585 1.5673 -1.4136 H 0 0 0 0 0 0 6.7019 3.2678 0.3687 H 0 0 0 0 0 0 4.8512 2.9897 2.0038 H 0 0 0 0 0 0 0.0030 4.4346 0.9569 H 0 0 0 0 0 0 -1.3812 4.0099 1.9590 H 0 0 0 0 0 0 0.2364 3.5910 2.4872 H 0 0 0 0 0 0 -0.2142 1.5126 -1.4558 H 0 0 0 0 0 0 -3.7711 2.6524 -2.1265 H 0 0 0 0 0 0 -4.7782 2.3945 -4.3472 H 0 0 0 0 0 0 -3.4807 1.3785 -6.2155 H 0 0 0 0 0 0 -1.1381 0.6164 -5.8251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03409766 > 14_S_13_17_16_15 > 2.69091 > 7.31626e-05 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC03409766-1813 $$$$ ZINC03409768 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.0566 3.4240 -1.5378 C 0 0 0 0 0 0 5.6941 3.3008 -0.9400 C 0 0 0 0 0 0 5.1286 4.2115 -0.1435 N 0 0 0 0 0 0 3.8773 3.7015 0.1872 N 0 0 0 0 0 0 3.7768 2.5173 -0.4286 C 0 0 0 0 0 0 4.8854 2.2491 -1.1354 N 0 0 0 0 0 0 5.1499 1.1046 -1.9146 C 0 0 0 0 0 0 5.4958 -0.1112 -1.2880 C 0 0 0 0 0 0 5.7664 -1.2520 -2.0686 C 0 0 0 0 0 0 5.6930 -1.1787 -3.4735 C 0 0 0 0 0 0 5.3481 0.0353 -4.0996 C 0 0 0 0 0 0 5.0767 1.1776 -3.3216 C 0 0 0 0 0 0 2.3847 1.4319 -0.3656 S 0 0 0 0 0 0 1.5351 2.0585 1.1324 C 0 0 2 0 0 0 1.5297 3.1479 1.0909 H 0 0 0 0 0 0 2.2817 1.6189 2.4063 C 0 0 0 0 0 0 0.0483 1.6686 1.2005 C 0 0 0 0 0 0 -0.5850 1.8844 2.2316 O 0 0 0 0 0 0 -0.4754 1.1058 0.0996 N 0 0 0 0 0 0 -1.7890 0.6387 -0.1701 C 0 0 0 0 0 0 -2.8919 0.7716 0.7092 C 0 0 0 0 0 0 -4.1567 0.2735 0.3381 C 0 0 0 0 0 0 -4.3325 -0.3570 -0.9086 C 0 0 0 0 0 0 -3.2400 -0.4879 -1.7869 C 0 0 0 0 0 0 -1.9760 0.0091 -1.4178 C 0 0 0 0 0 0 -0.9283 -0.1171 -2.2684 F 0 0 0 0 0 0 7.6567 2.5476 -1.2931 H 0 0 0 0 0 0 6.9840 3.5146 -2.6212 H 0 0 0 0 0 0 7.5594 4.3092 -1.1475 H 0 0 0 0 0 0 5.5505 -0.1730 -0.2104 H 0 0 0 0 0 0 6.0278 -2.1844 -1.5891 H 0 0 0 0 0 0 5.8984 -2.0556 -4.0714 H 0 0 0 0 0 0 5.2883 0.0892 -5.1772 H 0 0 0 0 0 0 4.8078 2.1054 -3.8062 H 0 0 0 0 0 0 3.3097 1.9802 2.4103 H 0 0 0 0 0 0 1.8028 2.0125 3.3039 H 0 0 0 0 0 0 2.3068 0.5325 2.4943 H 0 0 0 0 0 0 0.1877 0.9666 -0.6522 H 0 0 0 0 0 0 -2.7979 1.2519 1.6709 H 0 0 0 0 0 0 -4.9931 0.3780 1.0146 H 0 0 0 0 0 0 -5.3034 -0.7380 -1.1910 H 0 0 0 0 0 0 -3.3664 -0.9684 -2.7455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03409768 > 14_R_13_17_16_15 > 2.69216 > 0.000129727 > 1 > 14_R_13_17_16_15 > 14_R_13_17_16_15 > ZINC03409768-1814 $$$$ ZINC03409805 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 12.0052 -1.9999 0.7332 C 0 0 0 0 0 0 10.5862 -1.9233 0.2755 C 0 0 0 0 0 0 9.9755 -2.8532 -0.4635 N 0 0 0 0 0 0 8.6812 -2.3865 -0.6679 N 0 0 0 0 0 0 8.6029 -1.2060 -0.0427 C 0 0 0 0 0 0 9.7654 -0.8995 0.5532 N 0 0 0 0 0 0 10.0666 0.2552 1.3040 C 0 0 0 0 0 0 10.2672 1.4896 0.6508 C 0 0 0 0 0 0 10.5744 2.6407 1.4021 C 0 0 0 0 0 0 10.6829 2.5594 2.8043 C 0 0 0 0 0 0 10.4832 1.3271 3.4571 C 0 0 0 0 0 0 10.1753 0.1744 2.7084 C 0 0 0 0 0 0 7.1732 -0.1726 0.0310 S 0 0 0 0 0 0 6.3262 -0.6786 -1.5138 C 0 0 2 0 0 0 6.3369 -1.7675 -1.5672 H 0 0 0 0 0 0 7.0633 -0.1203 -2.7463 C 0 0 0 0 0 0 4.8341 -0.3038 -1.5425 C 0 0 0 0 0 0 4.2073 -0.4001 -2.5958 O 0 0 0 0 0 0 4.3033 0.1220 -0.3829 N 0 0 0 0 0 0 2.9796 0.5381 -0.0758 C 0 0 0 0 0 0 1.8557 0.2602 -0.8916 C 0 0 0 0 0 0 0.5727 0.6952 -0.5063 C 0 0 0 0 0 0 0.3969 1.4044 0.6965 C 0 0 0 0 0 0 1.5073 1.6757 1.5173 C 0 0 0 0 0 0 2.7910 1.2414 1.1336 C 0 0 0 0 0 0 12.5436 -1.0962 0.4479 H 0 0 0 0 0 0 12.0444 -2.1109 1.8165 H 0 0 0 0 0 0 12.5009 -2.8575 0.2777 H 0 0 0 0 0 0 10.1832 1.5575 -0.4246 H 0 0 0 0 0 0 10.7255 3.5868 0.9023 H 0 0 0 0 0 0 10.9175 3.4439 3.3798 H 0 0 0 0 0 0 10.5641 1.2667 4.5330 H 0 0 0 0 0 0 10.0191 -0.7678 3.2142 H 0 0 0 0 0 0 7.0752 0.9699 -2.7392 H 0 0 0 0 0 0 8.0950 -0.4684 -2.7856 H 0 0 0 0 0 0 6.5854 -0.4393 -3.6737 H 0 0 0 0 0 0 4.9827 0.2002 0.3600 H 0 0 0 0 0 0 1.9497 -0.2912 -1.8150 H 0 0 0 0 0 0 -0.2776 0.4803 -1.1371 H 0 0 0 0 0 0 -0.5886 1.7369 0.9894 H 0 0 0 0 0 0 1.3745 2.2175 2.4424 H 0 0 0 0 0 0 3.6310 1.4594 1.7768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03409805 > 14_R_13_17_16_15 > 9.25837 > 9.55468e-05 > 1 > 14_R_13_17_16_15 > 14_R_13_17_16_15 > ZINC03409805-1815 $$$$ ZINC03409834 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.9152 -7.7131 -0.9610 C 0 0 0 0 0 0 2.1831 -6.4837 -1.7650 C 0 0 0 0 0 0 1.2350 -5.6775 -2.2518 N 0 0 0 0 0 0 1.9052 -4.6735 -2.9401 N 0 0 0 0 0 0 3.2090 -4.9356 -2.8082 C 0 0 0 0 0 0 3.4122 -6.0546 -2.0932 N 0 0 0 0 0 0 4.6412 -6.6560 -1.7523 C 0 0 0 0 0 0 5.4404 -7.2477 -2.7531 C 0 0 0 0 0 0 6.6719 -7.8391 -2.4110 C 0 0 0 0 0 0 7.1063 -7.8394 -1.0709 C 0 0 0 0 0 0 6.3093 -7.2483 -0.0711 C 0 0 0 0 0 0 5.0763 -6.6585 -0.4096 C 0 0 0 0 0 0 4.4625 -3.8845 -3.4770 S 0 0 0 0 0 0 5.3308 -3.3785 -1.9490 C 0 0 1 0 0 0 5.8946 -4.2463 -1.6089 H 0 0 0 0 0 0 6.3553 -2.2750 -2.2489 C 0 0 0 0 0 0 4.4237 -2.9656 -0.7787 C 0 0 0 0 0 0 4.7965 -3.1973 0.3693 O 0 0 0 0 0 0 3.2536 -2.3814 -1.0869 N 0 0 0 0 0 0 2.2136 -1.9914 -0.2061 C 0 0 0 0 0 0 2.4570 -1.4983 1.0977 C 0 0 0 0 0 0 1.3814 -1.1071 1.9187 C 0 0 0 0 0 0 0.0601 -1.1985 1.4430 C 0 0 0 0 0 0 -0.1863 -1.6779 0.1430 C 0 0 0 0 0 0 0.8872 -2.0678 -0.6809 C 0 0 0 0 0 0 -1.2551 -0.7207 2.4508 Cl 0 0 0 0 0 0 2.4760 -8.5581 -1.3602 H 0 0 0 0 0 0 2.2042 -7.5515 0.0772 H 0 0 0 0 0 0 0.8530 -7.9570 -0.9913 H 0 0 0 0 0 0 5.1145 -7.2466 -3.7838 H 0 0 0 0 0 0 7.2853 -8.2907 -3.1776 H 0 0 0 0 0 0 8.0533 -8.2906 -0.8097 H 0 0 0 0 0 0 6.6455 -7.2414 0.9560 H 0 0 0 0 0 0 4.4779 -6.1924 0.3614 H 0 0 0 0 0 0 7.0936 -2.6156 -2.9749 H 0 0 0 0 0 0 5.8734 -1.3850 -2.6547 H 0 0 0 0 0 0 6.8942 -1.9803 -1.3470 H 0 0 0 0 0 0 3.0346 -2.3544 -2.0731 H 0 0 0 0 0 0 3.4633 -1.4114 1.4812 H 0 0 0 0 0 0 1.5702 -0.7354 2.9149 H 0 0 0 0 0 0 -1.2004 -1.7499 -0.2216 H 0 0 0 0 0 0 0.6789 -2.4446 -1.6729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03409834 > 14_S_13_17_16_15 > 0.960475 > 0.000123355 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC03409834-1816 $$$$ ZINC03409837 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.2694 -9.9983 0.8510 C 0 0 0 0 0 0 3.6048 -8.7385 0.4033 C 0 0 0 0 0 0 2.4503 -8.6856 -0.2663 N 0 0 0 0 0 0 2.2014 -7.3352 -0.4886 N 0 0 0 0 0 0 3.2249 -6.6686 0.0576 C 0 0 0 0 0 0 4.1032 -7.5124 0.6204 N 0 0 0 0 0 0 5.3000 -7.1847 1.2897 C 0 0 0 0 0 0 6.4281 -6.7643 0.5538 C 0 0 0 0 0 0 7.6247 -6.4435 1.2237 C 0 0 0 0 0 0 7.6960 -6.5435 2.6271 C 0 0 0 0 0 0 6.5701 -6.9637 3.3624 C 0 0 0 0 0 0 5.3719 -7.2847 2.6952 C 0 0 0 0 0 0 3.4161 -4.9135 0.0760 S 0 0 0 0 0 0 2.4884 -4.4716 -1.4417 C 0 0 2 0 0 0 1.5466 -5.0209 -1.4380 H 0 0 0 0 0 0 3.2829 -4.8704 -2.7002 C 0 0 0 0 0 0 2.0738 -2.9907 -1.4918 C 0 0 0 0 0 0 1.6460 -2.5165 -2.5422 O 0 0 0 0 0 0 2.2177 -2.2911 -0.3527 N 0 0 0 0 0 0 1.9333 -0.9275 -0.0733 C 0 0 0 0 0 0 1.0871 -0.1200 -0.8723 C 0 0 0 0 0 0 0.8427 1.2211 -0.5176 C 0 0 0 0 0 0 1.4323 1.7658 0.6376 C 0 0 0 0 0 0 2.2653 0.9670 1.4421 C 0 0 0 0 0 0 2.5114 -0.3744 1.0898 C 0 0 0 0 0 0 1.1314 3.4076 1.0707 Cl 0 0 0 0 0 0 5.3012 -10.0262 0.5009 H 0 0 0 0 0 0 4.2605 -10.0609 1.9388 H 0 0 0 0 0 0 3.7429 -10.8641 0.4485 H 0 0 0 0 0 0 6.3781 -6.6844 -0.5230 H 0 0 0 0 0 0 8.4882 -6.1193 0.6606 H 0 0 0 0 0 0 8.6147 -6.2959 3.1401 H 0 0 0 0 0 0 6.6255 -7.0377 4.4391 H 0 0 0 0 0 0 4.5099 -7.6030 3.2642 H 0 0 0 0 0 0 3.4898 -5.9401 -2.7187 H 0 0 0 0 0 0 2.7281 -4.6392 -3.6107 H 0 0 0 0 0 0 4.2350 -4.3418 -2.7506 H 0 0 0 0 0 0 2.6502 -2.8245 0.3882 H 0 0 0 0 0 0 0.6076 -0.5068 -1.7589 H 0 0 0 0 0 0 0.1988 1.8321 -1.1328 H 0 0 0 0 0 0 2.7147 1.3858 2.3303 H 0 0 0 0 0 0 3.1541 -0.9713 1.7203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03409837 > 14_R_13_17_16_15 > 4.9837 > 0.00010643 > 1 > 14_R_13_17_16_15 > 14_R_13_17_16_15 > ZINC03409837-1817 $$$$ ZINC03409893 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -6.3058 2.4897 -1.5885 C 0 0 0 0 0 0 -7.3475 3.1246 -0.6816 C 0 0 0 0 0 0 -8.6483 3.3458 -1.1819 C 0 0 0 0 0 0 -9.6346 3.9315 -0.3678 C 0 0 0 0 0 0 -9.3250 4.2959 0.9544 C 0 0 0 0 0 0 -8.0305 4.0785 1.4621 C 0 0 0 0 0 0 -7.0272 3.4986 0.6478 C 0 0 0 0 0 0 -5.7073 3.2384 1.1087 N 0 0 0 0 0 0 -5.0426 3.7097 2.1777 C 0 0 0 0 0 0 -5.5063 4.4931 3.0021 O 0 0 0 0 0 0 -3.6047 3.2186 2.3482 C 0 0 0 0 0 0 -2.9292 2.3264 0.9028 S 0 0 0 0 0 0 -1.3095 1.9929 1.5169 C 0 0 0 0 0 0 -0.8683 2.2758 2.7481 N 0 0 0 0 0 0 0.4514 1.8380 2.8010 N 0 0 0 0 0 0 0.7132 1.3219 1.5971 C 0 0 0 0 0 0 -0.3522 1.4016 0.7864 N 0 0 0 0 0 0 -0.4428 0.9590 -0.5487 C 0 0 0 0 0 0 -0.3786 1.8900 -1.6068 C 0 0 0 0 0 0 -0.4646 1.4452 -2.9404 C 0 0 0 0 0 0 -0.6135 0.0719 -3.2175 C 0 0 0 0 0 0 -0.6771 -0.8581 -2.1612 C 0 0 0 0 0 0 -0.5916 -0.4161 -0.8265 C 0 0 0 0 0 0 2.0237 0.7328 1.1918 C 0 0 0 0 0 0 -5.9731 1.5357 -1.1787 H 0 0 0 0 0 0 -6.7059 2.3036 -2.5854 H 0 0 0 0 0 0 -5.4409 3.1455 -1.6946 H 0 0 0 0 0 0 -8.8990 3.0674 -2.1952 H 0 0 0 0 0 0 -10.6289 4.0990 -0.7560 H 0 0 0 0 0 0 -10.0806 4.7416 1.5849 H 0 0 0 0 0 0 -7.8347 4.3602 2.4854 H 0 0 0 0 0 0 -5.1422 2.6514 0.5136 H 0 0 0 0 0 0 -3.5684 2.5692 3.2235 H 0 0 0 0 0 0 -2.9720 4.0804 2.5642 H 0 0 0 0 0 0 -0.2658 2.9447 -1.3988 H 0 0 0 0 0 0 -0.4170 2.1580 -3.7512 H 0 0 0 0 0 0 -0.6800 -0.2682 -4.2414 H 0 0 0 0 0 0 -0.7933 -1.9110 -2.3750 H 0 0 0 0 0 0 -0.6444 -1.1329 -0.0193 H 0 0 0 0 0 0 2.3902 1.2153 0.2858 H 0 0 0 0 0 0 2.7602 0.8750 1.9831 H 0 0 0 0 0 0 1.9139 -0.3354 1.0069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03409893 > 2.19145 > 0.000101838 > 1 > ZINC03409893-1818 $$$$ ZINC03410269 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -6.2683 4.7125 -1.5650 C 0 0 0 0 0 0 -7.3846 4.1905 -0.6754 C 0 0 0 0 0 0 -8.7169 4.5560 -0.9627 C 0 0 0 0 0 0 -9.7727 4.0902 -0.1583 C 0 0 0 0 0 0 -9.5006 3.2518 0.9370 C 0 0 0 0 0 0 -8.1750 2.8817 1.2307 C 0 0 0 0 0 0 -7.1033 3.3529 0.4335 C 0 0 0 0 0 0 -5.7457 2.9998 0.6695 N 0 0 0 0 0 0 -5.1538 2.4710 1.7543 C 0 0 0 0 0 0 -5.7345 2.1778 2.7960 O 0 0 0 0 0 0 -3.6455 2.2374 1.6582 C 0 0 0 0 0 0 -2.8717 2.8300 0.1102 S 0 0 0 0 0 0 -1.1965 2.3872 0.4453 C 0 0 0 0 0 0 -0.7871 1.7509 1.5420 N 0 0 0 0 0 0 0.5725 1.6107 1.3984 N 0 0 0 0 0 0 0.8850 2.1849 0.2309 C 0 0 0 0 0 0 -0.2009 2.6653 -0.4180 N 0 0 0 0 0 0 -0.2912 3.3149 -1.7161 C 0 0 0 0 0 0 2.2614 2.2288 -0.2566 C 0 0 0 0 0 0 3.0128 1.0342 -0.3085 C 0 0 0 0 0 0 4.3422 1.0464 -0.7749 C 0 0 0 0 0 0 4.9300 2.2571 -1.1889 C 0 0 0 0 0 0 4.1887 3.4533 -1.1314 C 0 0 0 0 0 0 2.8597 3.4431 -0.6647 C 0 0 0 0 0 0 2.1703 4.6081 -0.6106 F 0 0 0 0 0 0 -5.7518 3.8862 -2.0540 H 0 0 0 0 0 0 -6.6544 5.3722 -2.3424 H 0 0 0 0 0 0 -5.5453 5.2792 -0.9773 H 0 0 0 0 0 0 -8.9388 5.1975 -1.8031 H 0 0 0 0 0 0 -10.7910 4.3737 -0.3825 H 0 0 0 0 0 0 -10.3086 2.8878 1.5547 H 0 0 0 0 0 0 -8.0081 2.2269 2.0723 H 0 0 0 0 0 0 -5.0984 3.2240 -0.0709 H 0 0 0 0 0 0 -3.4609 1.1682 1.7673 H 0 0 0 0 0 0 -3.1716 2.7310 2.5076 H 0 0 0 0 0 0 -1.1868 2.9824 -2.2411 H 0 0 0 0 0 0 -0.3371 4.3957 -1.5804 H 0 0 0 0 0 0 0.5741 3.0668 -2.3303 H 0 0 0 0 0 0 2.5641 0.1058 0.0166 H 0 0 0 0 0 0 4.9111 0.1277 -0.8101 H 0 0 0 0 0 0 5.9506 2.2700 -1.5440 H 0 0 0 0 0 0 4.6385 4.3853 -1.4407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 M END > ZINC03410269 > -1.6778 > 0.000151518 > 1 > ZINC03410269-1819 $$$$ ZINC03411944 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -8.3210 7.0829 -3.1741 C 0 0 0 0 0 0 -7.5285 7.0646 -1.9956 O 0 0 0 0 0 0 -7.0456 8.2625 -1.5189 C 0 0 0 0 0 0 -7.2698 9.5168 -2.1313 C 0 0 0 0 0 0 -6.7217 10.6833 -1.5676 C 0 0 0 0 0 0 -5.9406 10.6254 -0.3969 C 0 0 0 0 0 0 -5.7078 9.3737 0.2329 C 0 0 0 0 0 0 -6.2766 8.2105 -0.3423 C 0 0 0 0 0 0 -4.8852 9.2302 1.4693 C 0 0 0 0 0 0 -4.7710 10.0791 2.3508 O 0 0 0 0 0 0 -4.2677 8.0381 1.5148 O 0 0 0 0 0 0 -3.4287 7.7051 2.6177 C 0 0 0 0 0 0 -2.8686 6.2927 2.4228 C 0 0 0 0 0 0 -2.3642 5.7066 3.3774 O 0 0 0 0 0 0 -2.9741 5.7842 1.1823 N 0 0 0 0 0 0 -2.6384 4.4951 0.6822 C 0 0 0 0 0 0 -1.6487 3.6880 1.2935 C 0 0 0 0 0 0 -1.3222 2.4280 0.7610 C 0 0 0 0 0 0 -1.9728 1.9597 -0.3934 C 0 0 0 0 0 0 -2.9523 2.7528 -1.0225 C 0 0 0 0 0 0 -3.2901 4.0268 -0.4918 C 0 0 0 0 0 0 -4.2823 4.7953 -1.1517 C 0 0 0 0 0 0 -4.9216 4.3081 -2.3074 C 0 0 0 0 0 0 -4.5774 3.0462 -2.8240 C 0 0 0 0 0 0 -3.5943 2.2706 -2.1824 C 0 0 0 0 0 0 -5.1989 12.2673 0.2322 Br 0 0 0 0 0 0 -9.2254 7.6774 -3.0376 H 0 0 0 0 0 0 -7.7595 7.4682 -4.0263 H 0 0 0 0 0 0 -8.6291 6.0657 -3.4158 H 0 0 0 0 0 0 -7.8546 9.6127 -3.0332 H 0 0 0 0 0 0 -6.8908 11.6379 -2.0440 H 0 0 0 0 0 0 -6.1392 7.2465 0.1249 H 0 0 0 0 0 0 -3.9913 7.7406 3.5526 H 0 0 0 0 0 0 -2.5984 8.4088 2.6978 H 0 0 0 0 0 0 -3.4623 6.3892 0.5413 H 0 0 0 0 0 0 -1.1179 4.0206 2.1731 H 0 0 0 0 0 0 -0.5674 1.8216 1.2401 H 0 0 0 0 0 0 -1.7139 0.9902 -0.7937 H 0 0 0 0 0 0 -4.5799 5.7650 -0.7884 H 0 0 0 0 0 0 -5.6799 4.9049 -2.7945 H 0 0 0 0 0 0 -5.0683 2.6715 -3.7105 H 0 0 0 0 0 0 -3.3367 1.3016 -2.5847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03411944 > 1.4399 > 8.21093e-05 > 1 > ZINC03411944-1820 $$$$ ZINC03412012 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.3032 6.7580 1.0769 C 0 0 0 0 0 0 3.9350 5.6465 0.2726 O 0 0 0 0 0 0 4.8057 4.5828 0.1963 C 0 0 0 0 0 0 6.0345 4.5052 0.8909 C 0 0 0 0 0 0 6.8527 3.3705 0.7483 C 0 0 0 0 0 0 6.4686 2.2988 -0.0807 C 0 0 0 0 0 0 5.2393 2.3618 -0.7909 C 0 0 0 0 0 0 4.4268 3.5126 -0.6347 C 0 0 0 0 0 0 4.7724 1.2705 -1.6963 C 0 0 0 0 0 0 5.5050 0.5014 -2.3150 O 0 0 0 0 0 0 3.4307 1.2211 -1.7737 O 0 0 0 0 0 0 2.8041 0.2415 -2.5985 C 0 0 0 0 0 0 1.2817 0.3926 -2.5248 C 0 0 0 0 0 0 0.5813 -0.2282 -3.3204 O 0 0 0 0 0 0 0.8100 1.2188 -1.5728 N 0 0 0 0 0 0 -0.5249 1.5885 -1.2540 C 0 0 0 0 0 0 -1.6674 0.8854 -1.7069 C 0 0 0 0 0 0 -2.9577 1.3084 -1.3340 C 0 0 0 0 0 0 -3.1240 2.4325 -0.5015 C 0 0 0 0 0 0 -4.4150 2.8584 -0.1270 C 0 0 0 0 0 0 -4.5732 3.9823 0.7072 C 0 0 0 0 0 0 -3.4421 4.6828 1.1693 C 0 0 0 0 0 0 -2.1503 4.2611 0.7981 C 0 0 0 0 0 0 -1.9864 3.1363 -0.0374 C 0 0 0 0 0 0 -0.6963 2.7093 -0.4127 C 0 0 0 0 0 0 7.6409 0.7939 -0.1426 Br 0 0 0 0 0 0 4.4120 6.4737 2.1243 H 0 0 0 0 0 0 5.2305 7.2139 0.7272 H 0 0 0 0 0 0 3.5225 7.5166 1.0213 H 0 0 0 0 0 0 6.3719 5.2982 1.5404 H 0 0 0 0 0 0 7.7868 3.3135 1.2877 H 0 0 0 0 0 0 3.4930 3.6013 -1.1704 H 0 0 0 0 0 0 3.0744 -0.7650 -2.2741 H 0 0 0 0 0 0 3.1213 0.3551 -3.6369 H 0 0 0 0 0 0 1.5381 1.6756 -1.0450 H 0 0 0 0 0 0 -1.5834 0.0131 -2.3370 H 0 0 0 0 0 0 -3.8180 0.7615 -1.6908 H 0 0 0 0 0 0 -5.2876 2.3264 -0.4772 H 0 0 0 0 0 0 -5.5636 4.3067 0.9924 H 0 0 0 0 0 0 -3.5654 5.5448 1.8088 H 0 0 0 0 0 0 -1.2892 4.8055 1.1572 H 0 0 0 0 0 0 0.1642 3.2542 -0.0530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 M END > ZINC03412012 > 1.79172 > 0.00011578 > 1 > ZINC03412012-1821 $$$$ ZINC03416218 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.5942 -1.1029 1.8361 C 0 0 0 0 0 0 -3.2552 -2.0017 0.8041 C 0 0 0 0 0 0 -4.3317 -2.8236 1.2003 C 0 0 0 0 0 0 -4.9644 -3.6671 0.2692 C 0 0 0 0 0 0 -4.5254 -3.6894 -1.0663 C 0 0 0 0 0 0 -3.4531 -2.8725 -1.4706 C 0 0 0 0 0 0 -2.8018 -2.0276 -0.5390 C 0 0 0 0 0 0 -1.7268 -1.1666 -0.8938 N 0 0 0 0 0 0 -0.9062 -1.1891 -1.9581 C 0 0 0 0 0 0 -0.9617 -2.0121 -2.8680 O 0 0 0 0 0 0 0.1658 -0.1003 -2.0088 C 0 0 0 0 0 0 0.4298 0.7858 -0.4309 S 0 0 0 0 0 0 1.7388 1.8592 -0.9289 C 0 0 0 0 0 0 2.1668 1.9966 -2.1829 N 0 0 0 0 0 0 3.1860 2.9167 -2.1238 N 0 0 0 0 0 0 3.3034 3.2589 -0.8370 C 0 0 0 0 0 0 2.4008 2.6335 -0.0470 N 0 0 0 0 0 0 2.1818 2.7596 1.3856 C 0 0 0 0 0 0 4.3085 4.2190 -0.3841 C 0 0 0 0 0 0 4.4630 5.4454 -1.0667 C 0 0 0 0 0 0 5.4262 6.3814 -0.6393 C 0 0 0 0 0 0 6.2432 6.0945 0.4702 C 0 0 0 0 0 0 6.1002 4.8706 1.1505 C 0 0 0 0 0 0 5.1373 3.9337 0.7241 C 0 0 0 0 0 0 7.1666 6.9932 0.8821 F 0 0 0 0 0 0 -2.7136 -0.0546 1.5615 H 0 0 0 0 0 0 -3.0335 -1.2418 2.8243 H 0 0 0 0 0 0 -1.5296 -1.3269 1.9113 H 0 0 0 0 0 0 -4.6801 -2.8132 2.2229 H 0 0 0 0 0 0 -5.7878 -4.2947 0.5782 H 0 0 0 0 0 0 -5.0116 -4.3317 -1.7859 H 0 0 0 0 0 0 -3.1529 -2.9072 -2.5069 H 0 0 0 0 0 0 -1.4876 -0.4599 -0.2154 H 0 0 0 0 0 0 -0.1138 0.6139 -2.7840 H 0 0 0 0 0 0 1.1044 -0.5595 -2.3219 H 0 0 0 0 0 0 2.7272 1.9749 1.9099 H 0 0 0 0 0 0 2.5193 3.7340 1.7386 H 0 0 0 0 0 0 1.1198 2.6694 1.6143 H 0 0 0 0 0 0 3.8415 5.6657 -1.9235 H 0 0 0 0 0 0 5.5436 7.3192 -1.1623 H 0 0 0 0 0 0 6.7358 4.6537 1.9963 H 0 0 0 0 0 0 5.0439 2.9916 1.2438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03416218 > -5.25346 > 0.000130065 > 1 > ZINC03416218-1822 $$$$ ZINC03416342 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.5371 -11.1537 4.2006 C 0 0 0 0 0 0 -2.5386 -10.0945 5.1267 C 0 0 0 0 0 0 -2.7469 -8.7730 4.6855 C 0 0 0 0 0 0 -2.9555 -8.4876 3.3170 C 0 0 0 0 0 0 -2.9507 -9.5627 2.3993 C 0 0 0 0 0 0 -2.7439 -10.8864 2.8348 C 0 0 0 0 0 0 -3.1728 -7.1021 2.8585 C 0 0 0 0 0 0 -2.5636 -6.6250 1.6770 C 0 0 0 0 0 0 -2.7680 -5.3025 1.2391 C 0 0 0 0 0 0 -3.5821 -4.4226 1.9795 C 0 0 0 0 0 0 -4.2076 -4.8943 3.1561 C 0 0 0 0 0 0 -3.9979 -6.2181 3.5883 C 0 0 0 0 0 0 -3.7577 -3.1115 1.4660 N 0 0 0 0 0 0 -4.0969 -1.9787 2.1013 C 0 0 0 0 0 0 -4.3186 -1.9304 3.3109 O 0 0 0 0 0 0 -4.2144 -0.6918 1.2360 C 0 0 1 0 0 0 -4.9181 -0.8906 0.4261 H 0 0 0 0 0 0 -4.7267 0.5023 2.0715 C 0 0 0 0 0 0 -4.1796 1.7306 1.3742 C 0 0 0 0 0 0 -2.8553 1.2612 0.7757 C 0 0 0 0 0 0 -2.9592 -0.1965 0.6248 N 0 0 0 0 0 0 -2.1158 -0.9167 -0.1558 C 0 0 0 0 0 0 -2.4378 -2.0116 -0.6214 O 0 0 0 0 0 0 -0.7740 -0.3623 -0.4620 C 0 0 0 0 0 0 0.1482 0.3122 0.3016 C 0 0 0 0 0 0 1.3494 0.6190 -0.4046 C 0 0 0 0 0 0 1.3419 0.1513 -1.6924 C 0 0 0 0 0 0 -0.1396 -0.6924 -2.0574 S 0 0 0 0 0 0 -2.3781 -12.1681 4.5369 H 0 0 0 0 0 0 -2.3782 -10.2937 6.1763 H 0 0 0 0 0 0 -2.7364 -7.9693 5.4073 H 0 0 0 0 0 0 -3.1175 -9.3746 1.3488 H 0 0 0 0 0 0 -2.7464 -11.6962 2.1199 H 0 0 0 0 0 0 -1.9223 -7.2755 1.1010 H 0 0 0 0 0 0 -2.2857 -4.9656 0.3322 H 0 0 0 0 0 0 -4.8584 -4.2590 3.7380 H 0 0 0 0 0 0 -4.4898 -6.5579 4.4876 H 0 0 0 0 0 0 -3.4502 -2.9653 0.5067 H 0 0 0 0 0 0 -4.3215 0.4917 3.0851 H 0 0 0 0 0 0 -5.8138 0.5139 2.1575 H 0 0 0 0 0 0 -4.0673 2.5865 2.0411 H 0 0 0 0 0 0 -4.8595 2.0226 0.5723 H 0 0 0 0 0 0 -2.0510 1.4976 1.4716 H 0 0 0 0 0 0 -2.6464 1.7637 -0.1708 H 0 0 0 0 0 0 0.0103 0.5859 1.3371 H 0 0 0 0 0 0 2.1687 1.1539 0.0550 H 0 0 0 0 0 0 2.1156 0.2313 -2.4433 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 M END > ZINC03416342 > 16_R_21_14_18_17 > 28.1781 > 0.00013004 > 1 > 16_R_21_14_18_17 > 16_R_21_14_18_17 > ZINC03416342-1823 $$$$ ZINC03418144 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.3515 2.1340 1.9158 C 0 0 0 0 0 0 1.1997 2.3552 0.3892 C 0 0 1 0 0 0 2.1277 2.0185 -0.0726 H 0 0 0 0 0 0 0.0267 1.5147 -0.1785 C 0 0 0 0 0 0 -1.0070 2.0683 -0.5583 O 0 0 0 0 0 0 0.1566 0.0252 -0.2285 C 0 0 0 0 0 0 1.3904 -0.6478 -0.0409 C 0 0 0 0 0 0 1.4584 -2.0534 -0.1136 C 0 0 0 0 0 0 0.2987 -2.8040 -0.3807 C 0 0 0 0 0 0 -0.9295 -2.1486 -0.5794 C 0 0 0 0 0 0 -0.9979 -0.7450 -0.5068 C 0 0 0 0 0 0 -2.3510 -3.0660 -0.9122 Cl 0 0 0 0 0 0 1.0313 3.7809 0.0209 N 0 0 0 0 0 0 1.4757 4.2625 -1.1469 C 0 0 0 0 0 0 2.1493 3.6504 -1.9776 O 0 0 0 0 0 0 1.0349 5.7207 -1.2932 C 0 0 1 0 0 0 2.2720 6.6490 -1.3376 C 0 0 0 0 0 0 1.9185 8.0635 -1.8002 C 0 0 0 0 0 0 1.3395 8.0250 -3.2169 C 0 0 0 0 0 0 0.2095 7.0190 -3.3663 C 0 0 0 0 0 0 0.0595 5.9252 -2.4700 C 0 0 0 0 0 0 -1.0490 5.0581 -2.6418 C 0 0 0 0 0 0 -1.9587 5.2441 -3.6983 C 0 0 0 0 0 0 -1.7841 6.3112 -4.5953 C 0 0 0 0 0 0 -0.7054 7.1967 -4.4256 C 0 0 0 0 0 0 0.3417 5.8514 -0.0312 N 0 0 0 0 0 0 0.3048 4.7142 0.6642 C 0 0 0 0 0 0 -0.2993 4.5842 1.7237 O 0 0 0 0 0 0 1.6825 1.1206 2.1415 H 0 0 0 0 0 0 2.0887 2.8134 2.3440 H 0 0 0 0 0 0 0.4113 2.2788 2.4498 H 0 0 0 0 0 0 2.3055 -0.1110 0.1566 H 0 0 0 0 0 0 2.4029 -2.5580 0.0319 H 0 0 0 0 0 0 0.3488 -3.8815 -0.4382 H 0 0 0 0 0 0 -1.9522 -0.2618 -0.6656 H 0 0 0 0 0 0 2.7736 6.6759 -0.3692 H 0 0 0 0 0 0 3.0048 6.2437 -2.0387 H 0 0 0 0 0 0 1.1906 8.5009 -1.1157 H 0 0 0 0 0 0 2.7988 8.7064 -1.7741 H 0 0 0 0 0 0 0.9853 9.0186 -3.4950 H 0 0 0 0 0 0 2.1207 7.7615 -3.9313 H 0 0 0 0 0 0 -1.2182 4.2335 -1.9649 H 0 0 0 0 0 0 -2.7918 4.5663 -3.8177 H 0 0 0 0 0 0 -2.4812 6.4548 -5.4081 H 0 0 0 0 0 0 -0.5858 8.0209 -5.1140 H 0 0 0 0 0 0 -0.1932 6.6656 0.2210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 35 1 0 0 0 13 27 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 M END > ZINC03418144 > 2_S_13_4_1_3 > 16_R_26_14_21_17 > 8.5058 > 8.72675e-05 > 1 > 2_S_13_4_1_3 > 16_R_26_14_21_17 > 2_S_13_4_1_3 > 16_R_26_14_21_17 > ZINC03418144-1824 $$$$ ZINC03418146 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.3430 5.0430 -0.7432 C 0 0 0 0 0 0 -2.9252 3.6238 -1.2060 C 0 0 2 0 0 0 -2.5488 3.7209 -2.2244 H 0 0 0 0 0 0 -4.1399 2.6582 -1.2118 C 0 0 0 0 0 0 -4.2069 1.7399 -0.3914 O 0 0 0 0 0 0 -5.2377 2.8757 -2.2042 C 0 0 0 0 0 0 -6.4576 2.1770 -2.0370 C 0 0 0 0 0 0 -7.5146 2.3393 -2.9539 C 0 0 0 0 0 0 -7.3623 3.1991 -4.0569 C 0 0 0 0 0 0 -6.1518 3.8905 -4.2430 C 0 0 0 0 0 0 -5.0951 3.7280 -3.3271 C 0 0 0 0 0 0 -5.9588 4.9405 -5.5969 Cl 0 0 0 0 0 0 -1.8240 3.0464 -0.4000 N 0 0 0 0 0 0 -0.9634 2.1636 -0.9231 C 0 0 0 0 0 0 -0.9248 1.7930 -2.0977 O 0 0 0 0 0 0 -0.0339 1.6508 0.1784 C 0 0 1 0 0 0 -0.1892 0.1200 0.3392 C 0 0 0 0 0 0 0.9270 -0.4880 1.1900 C 0 0 0 0 0 0 2.2862 -0.2434 0.5289 C 0 0 0 0 0 0 2.5092 1.2135 0.1542 C 0 0 0 0 0 0 1.4232 2.1142 -0.0214 C 0 0 0 0 0 0 1.7106 3.4700 -0.3218 C 0 0 0 0 0 0 3.0366 3.9110 -0.4849 C 0 0 0 0 0 0 4.1006 3.0055 -0.3370 C 0 0 0 0 0 0 3.8358 1.6629 -0.0149 C 0 0 0 0 0 0 -0.6375 2.3455 1.2930 N 0 0 0 0 0 0 -1.6501 3.1341 0.9324 C 0 0 0 0 0 0 -2.3000 3.8098 1.7234 O 0 0 0 0 0 0 -3.9899 5.5283 -1.4736 H 0 0 0 0 0 0 -3.8961 5.0247 0.1970 H 0 0 0 0 0 0 -2.4745 5.6882 -0.6091 H 0 0 0 0 0 0 -6.5909 1.5094 -1.1958 H 0 0 0 0 0 0 -8.4414 1.8023 -2.8111 H 0 0 0 0 0 0 -8.1700 3.3263 -4.7628 H 0 0 0 0 0 0 -4.1827 4.2708 -3.5171 H 0 0 0 0 0 0 -1.1685 -0.1301 0.7508 H 0 0 0 0 0 0 -0.1542 -0.3545 -0.6438 H 0 0 0 0 0 0 0.9139 -0.0403 2.1845 H 0 0 0 0 0 0 0.7647 -1.5576 1.3260 H 0 0 0 0 0 0 3.0828 -0.5773 1.1952 H 0 0 0 0 0 0 2.3699 -0.8408 -0.3802 H 0 0 0 0 0 0 0.9150 4.1919 -0.4329 H 0 0 0 0 0 0 3.2376 4.9457 -0.7225 H 0 0 0 0 0 0 5.1197 3.3415 -0.4631 H 0 0 0 0 0 0 4.6612 0.9763 0.1073 H 0 0 0 0 0 0 -0.3052 2.2676 2.2395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 35 1 0 0 0 13 27 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 M END > ZINC03418146 > 2_R_13_4_1_3 > 16_R_26_14_21_17 > 8.76616 > 6.94194e-05 > 1 > 2_R_13_4_1_3 > 16_R_26_14_21_17 > 2_R_13_4_1_3 > 16_R_26_14_21_17 > ZINC03418146-1825 $$$$ ZINC03418149 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.6437 1.9247 -1.9947 C 0 0 0 0 0 0 3.8123 1.7020 -0.4700 C 0 0 1 0 0 0 3.9750 2.6831 -0.0236 H 0 0 0 0 0 0 2.5337 1.0769 0.1478 C 0 0 0 0 0 0 2.5475 -0.0863 0.5577 O 0 0 0 0 0 0 1.2813 1.8926 0.2102 C 0 0 0 0 0 0 0.0608 1.2468 0.5230 C 0 0 0 0 0 0 -1.1417 1.9759 0.6064 C 0 0 0 0 0 0 -1.1379 3.3651 0.3843 C 0 0 0 0 0 0 0.0687 4.0224 0.0844 C 0 0 0 0 0 0 1.2706 3.2941 0.0017 C 0 0 0 0 0 0 0.0785 5.7257 -0.1824 Cl 0 0 0 0 0 0 4.9953 0.8789 -0.1248 N 0 0 0 0 0 0 5.6272 1.0209 1.0476 C 0 0 0 0 0 0 5.3683 1.8631 1.9095 O 0 0 0 0 0 0 6.7148 -0.0509 1.1738 C 0 0 2 0 0 0 6.4656 -0.9865 2.3798 C 0 0 0 0 0 0 6.9559 -0.3825 3.7005 C 0 0 0 0 0 0 8.4566 -0.0792 3.6481 C 0 0 0 0 0 0 8.9099 0.5970 2.3613 C 0 0 0 0 0 0 8.1108 0.5965 1.1854 C 0 0 0 0 0 0 8.6236 1.2070 0.0134 C 0 0 0 0 0 0 9.8921 1.8154 0.0104 C 0 0 0 0 0 0 10.6709 1.8190 1.1799 C 0 0 0 0 0 0 10.1810 1.2093 2.3482 C 0 0 0 0 0 0 6.4406 -0.7531 -0.0618 N 0 0 0 0 0 0 5.4575 -0.2042 -0.7751 C 0 0 0 0 0 0 5.0659 -0.6517 -1.8479 O 0 0 0 0 0 0 3.3027 1.0247 -2.5083 H 0 0 0 0 0 0 2.9081 2.7001 -2.2071 H 0 0 0 0 0 0 4.5802 2.2399 -2.4554 H 0 0 0 0 0 0 0.0401 0.1795 0.6995 H 0 0 0 0 0 0 -2.0662 1.4687 0.8423 H 0 0 0 0 0 0 -2.0576 3.9283 0.4476 H 0 0 0 0 0 0 2.1718 3.8431 -0.2209 H 0 0 0 0 0 0 5.4058 -1.2366 2.4592 H 0 0 0 0 0 0 6.9869 -1.9311 2.2202 H 0 0 0 0 0 0 6.4107 0.5397 3.9048 H 0 0 0 0 0 0 6.7390 -1.0515 4.5337 H 0 0 0 0 0 0 8.7348 0.5387 4.5030 H 0 0 0 0 0 0 9.0177 -1.0097 3.7436 H 0 0 0 0 0 0 8.0453 1.2231 -0.8986 H 0 0 0 0 0 0 10.2672 2.2811 -0.8894 H 0 0 0 0 0 0 11.6454 2.2856 1.1805 H 0 0 0 0 0 0 10.7915 1.2089 3.2398 H 0 0 0 0 0 0 6.9511 -1.5671 -0.3611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 35 1 0 0 0 13 27 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 M END > ZINC03418149 > 2_S_13_4_1_3 > 16_S_26_14_21_17 > 6.05855 > 7.72476e-05 > 1 > 2_S_13_4_1_3 > 16_S_26_14_21_17 > 2_S_13_4_1_3 > 16_S_26_14_21_17 > ZINC03418149-1826 $$$$ ZINC03418151 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.0770 3.7886 -1.0960 C 0 0 0 0 0 0 1.8409 4.0000 -0.1850 C 0 0 2 0 0 0 1.3698 4.9307 -0.5008 H 0 0 0 0 0 0 2.2632 4.1309 1.3024 C 0 0 0 0 0 0 2.0160 3.2227 2.0993 O 0 0 0 0 0 0 2.9997 5.3555 1.7464 C 0 0 0 0 0 0 3.5735 5.3746 3.0407 C 0 0 0 0 0 0 4.2662 6.5089 3.5076 C 0 0 0 0 0 0 4.3896 7.6443 2.6863 C 0 0 0 0 0 0 3.8162 7.6442 1.4022 C 0 0 0 0 0 0 3.1232 6.5110 0.9357 C 0 0 0 0 0 0 3.9610 9.0354 0.3940 Cl 0 0 0 0 0 0 0.8215 2.9342 -0.3272 N 0 0 0 0 0 0 -0.4804 3.1790 -0.1297 C 0 0 0 0 0 0 -0.9891 4.2881 0.0436 O 0 0 0 0 0 0 -1.2569 1.8586 -0.1562 C 0 0 2 0 0 0 -2.2673 1.8039 -1.3261 C 0 0 0 0 0 0 -3.5856 2.5112 -0.9941 C 0 0 0 0 0 0 -4.2582 1.8747 0.2260 C 0 0 0 0 0 0 -3.3092 1.6153 1.3875 C 0 0 0 0 0 0 -1.8980 1.5876 1.2166 C 0 0 0 0 0 0 -1.0816 1.3101 2.3419 C 0 0 0 0 0 0 -1.6495 1.0722 3.6065 C 0 0 0 0 0 0 -3.0451 1.1037 3.7662 C 0 0 0 0 0 0 -3.8696 1.3725 2.6594 C 0 0 0 0 0 0 -0.1394 0.9792 -0.4261 N 0 0 0 0 0 0 1.0330 1.6123 -0.4596 C 0 0 0 0 0 0 2.1102 1.0406 -0.5910 O 0 0 0 0 0 0 2.7808 3.5643 -2.1209 H 0 0 0 0 0 0 3.7035 4.6795 -1.1333 H 0 0 0 0 0 0 3.7150 2.9761 -0.7454 H 0 0 0 0 0 0 3.4862 4.5114 3.6873 H 0 0 0 0 0 0 4.7012 6.5073 4.4968 H 0 0 0 0 0 0 4.9195 8.5165 3.0404 H 0 0 0 0 0 0 2.6940 6.5624 -0.0523 H 0 0 0 0 0 0 -1.8342 2.2349 -2.2303 H 0 0 0 0 0 0 -2.4887 0.7630 -1.5650 H 0 0 0 0 0 0 -3.3933 3.5652 -0.7892 H 0 0 0 0 0 0 -4.2623 2.4864 -1.8486 H 0 0 0 0 0 0 -5.0811 2.5075 0.5615 H 0 0 0 0 0 0 -4.6990 0.9183 -0.0583 H 0 0 0 0 0 0 -0.0045 1.2906 2.2539 H 0 0 0 0 0 0 -1.0114 0.8704 4.4548 H 0 0 0 0 0 0 -3.4830 0.9222 4.7370 H 0 0 0 0 0 0 -4.9418 1.3900 2.7917 H 0 0 0 0 0 0 -0.2186 -0.0240 -0.4381 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 35 1 0 0 0 13 27 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 M END > ZINC03418151 > 2_R_13_4_1_3 > 16_S_26_14_21_17 > 5.92808 > 8.18629e-05 > 1 > 2_R_13_4_1_3 > 16_S_26_14_21_17 > 2_R_13_4_1_3 > 16_S_26_14_21_17 > ZINC03418151-1827 $$$$ ZINC03419990 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 3.6623 3.5934 1.7603 C 0 0 0 0 0 0 2.3838 4.0331 2.4033 C 0 0 0 0 0 0 1.1210 4.0094 1.8549 C 0 0 0 0 0 0 -0.0741 4.6058 2.9806 S 0 0 0 0 0 0 1.2032 4.8693 4.1545 C 0 0 0 0 0 0 2.4135 4.5272 3.7091 N 0 0 0 0 0 0 0.9366 5.3916 5.4388 N 0 0 0 0 0 0 1.7763 5.6821 6.4411 C 0 0 0 0 0 0 2.9985 5.5486 6.4253 O 0 0 0 0 0 0 1.1071 6.2122 7.6453 C 0 0 0 0 0 0 1.6325 6.6148 8.8516 C 0 0 0 0 0 0 0.5312 7.0407 9.6600 C 0 0 0 0 0 0 0.3421 7.5565 10.9624 C 0 0 0 0 0 0 -0.9517 7.8747 11.4332 C 0 0 0 0 0 0 -2.0825 7.6834 10.6105 C 0 0 0 0 0 0 -1.9216 7.1707 9.3083 C 0 0 0 0 0 0 -0.6266 6.8621 8.8632 C 0 0 0 0 0 0 -0.2642 6.3555 7.6335 O 0 0 0 0 0 0 0.7178 3.5514 0.4888 C 0 0 0 0 0 0 0.9788 2.0714 0.2713 C 0 0 0 0 0 0 0.3181 1.1104 1.0813 C 0 0 0 0 0 0 0.5531 -0.2719 0.9014 C 0 0 0 0 0 0 1.4569 -0.6563 -0.1012 C 0 0 0 0 0 0 2.1000 0.2736 -0.8913 C 0 0 0 0 0 0 1.8840 1.6516 -0.7340 C 0 0 0 0 0 0 2.9134 -0.3622 -1.7718 O 0 0 0 0 0 0 2.7640 -1.7343 -1.5098 C 0 0 0 0 0 0 1.8456 -1.9056 -0.4609 O 0 0 0 0 0 0 3.7629 4.0048 0.7564 H 0 0 0 0 0 0 4.5312 3.9145 2.3356 H 0 0 0 0 0 0 3.7046 2.5071 1.6804 H 0 0 0 0 0 0 -0.0275 5.5846 5.6589 H 0 0 0 0 0 0 2.6786 6.6039 9.1190 H 0 0 0 0 0 0 1.1993 7.7072 11.6013 H 0 0 0 0 0 0 -1.0772 8.2684 12.4330 H 0 0 0 0 0 0 -3.0688 7.9298 10.9798 H 0 0 0 0 0 0 -2.7704 7.0156 8.6610 H 0 0 0 0 0 0 1.2484 4.1375 -0.2624 H 0 0 0 0 0 0 -0.3436 3.7410 0.3248 H 0 0 0 0 0 0 -0.3673 1.4358 1.8507 H 0 0 0 0 0 0 0.0588 -1.0105 1.5146 H 0 0 0 0 0 0 2.4018 2.3598 -1.3635 H 0 0 0 0 0 0 2.3967 -2.2397 -2.4037 H 0 0 0 0 0 0 3.7272 -2.1593 -1.2250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03419990 > -1.432 > 7.24935e-05 > 1 > ZINC03419990-1828 $$$$ ZINC03424286 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.4334 0.3203 2.3705 C 0 0 0 0 0 0 -0.8553 -0.3064 1.8656 C 0 0 0 0 0 0 -1.8130 -0.7708 2.7919 C 0 0 0 0 0 0 -3.0146 -1.3518 2.3427 C 0 0 0 0 0 0 -3.2678 -1.4721 0.9632 C 0 0 0 0 0 0 -2.3185 -1.0112 0.0319 C 0 0 0 0 0 0 -1.1140 -0.4282 0.4783 C 0 0 0 0 0 0 -0.1757 0.0191 -0.4753 N 0 0 0 0 0 0 0.7810 -0.7065 -1.0713 C 0 0 0 0 0 0 1.4988 0.0341 -1.9201 N 0 0 0 0 0 0 0.9577 1.3147 -1.8581 N 0 0 0 0 0 0 -0.0474 1.2563 -0.9764 C 0 0 0 0 0 0 -1.0866 2.6035 -0.5103 S 0 0 0 0 0 0 -0.2355 3.9436 -1.4146 C 0 0 0 0 0 0 -0.8452 5.3319 -1.2186 C 0 0 0 0 0 0 -0.2282 6.3153 -1.6179 O 0 0 0 0 0 0 -2.0390 5.3811 -0.6017 N 0 0 0 0 0 0 -2.8543 6.4995 -0.2728 C 0 0 0 0 0 0 -3.8948 6.2837 0.6570 C 0 0 0 0 0 0 -4.7555 7.3360 1.0258 C 0 0 0 0 0 0 -4.5868 8.6142 0.4610 C 0 0 0 0 0 0 -3.5604 8.8386 -0.4743 C 0 0 0 0 0 0 -2.6985 7.7877 -0.8433 C 0 0 0 0 0 0 -3.4071 10.0667 -1.0225 F 0 0 0 0 0 0 1.0063 -2.1581 -0.8061 C 0 0 0 0 0 0 0.4848 1.3694 2.0780 H 0 0 0 0 0 0 0.5033 0.2708 3.4573 H 0 0 0 0 0 0 1.3003 -0.1945 1.9556 H 0 0 0 0 0 0 -1.6327 -0.6833 3.8538 H 0 0 0 0 0 0 -3.7438 -1.7047 3.0582 H 0 0 0 0 0 0 -4.1908 -1.9167 0.6196 H 0 0 0 0 0 0 -2.5183 -1.1040 -1.0261 H 0 0 0 0 0 0 0.8080 3.9808 -1.0992 H 0 0 0 0 0 0 -0.2377 3.7179 -2.4816 H 0 0 0 0 0 0 -2.3641 4.4774 -0.2883 H 0 0 0 0 0 0 -4.0393 5.3090 1.1010 H 0 0 0 0 0 0 -5.5458 7.1635 1.7418 H 0 0 0 0 0 0 -5.2435 9.4256 0.7385 H 0 0 0 0 0 0 -1.9313 7.9988 -1.5723 H 0 0 0 0 0 0 0.1292 -2.7336 -1.1011 H 0 0 0 0 0 0 1.8651 -2.5156 -1.3747 H 0 0 0 0 0 0 1.1981 -2.3217 0.2542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03424286 > 4.51789 > 8.54538e-05 > 1 > ZINC03424286-1829 $$$$ ZINC03424518 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.1285 4.0428 -3.0254 C 0 0 0 0 0 0 3.3981 3.9400 -2.1974 C 0 0 0 0 0 0 4.1048 5.1133 -1.8586 C 0 0 0 0 0 0 5.2805 5.0385 -1.0870 C 0 0 0 0 0 0 5.7579 3.7894 -0.6474 C 0 0 0 0 0 0 5.0592 2.6138 -0.9800 C 0 0 0 0 0 0 3.8810 2.6850 -1.7526 C 0 0 0 0 0 0 3.2038 1.4911 -2.0786 N 0 0 0 0 0 0 3.4498 0.6803 -3.1171 C 0 0 0 0 0 0 2.6174 -0.3641 -3.1298 N 0 0 0 0 0 0 1.7897 -0.2024 -2.0232 N 0 0 0 0 0 0 2.1834 0.9248 -1.4175 C 0 0 0 0 0 0 1.4756 1.6230 0.0427 S 0 0 0 0 0 0 0.4940 0.2042 0.6606 C 0 0 1 0 0 0 -0.0119 -0.2564 -0.1882 H 0 0 0 0 0 0 1.4081 -0.8469 1.3180 C 0 0 0 0 0 0 -0.6455 0.6155 1.6088 C 0 0 0 0 0 0 -1.2869 -0.2550 2.1932 O 0 0 0 0 0 0 -0.8755 1.9325 1.7341 N 0 0 0 0 0 0 -1.8386 2.6402 2.5006 C 0 0 0 0 0 0 -2.7860 2.0391 3.3657 C 0 0 0 0 0 0 -3.6977 2.8398 4.0823 C 0 0 0 0 0 0 -3.6723 4.2408 3.9435 C 0 0 0 0 0 0 -2.7319 4.8421 3.0855 C 0 0 0 0 0 0 -1.8208 4.0439 2.3689 C 0 0 0 0 0 0 -0.9182 4.6280 1.5433 F 0 0 0 0 0 0 4.5204 0.9292 -4.1269 C 0 0 0 0 0 0 1.2680 3.7169 -2.4404 H 0 0 0 0 0 0 1.9450 5.0671 -3.3504 H 0 0 0 0 0 0 2.1965 3.4162 -3.9149 H 0 0 0 0 0 0 3.7476 6.0793 -2.1856 H 0 0 0 0 0 0 5.8150 5.9419 -0.8293 H 0 0 0 0 0 0 6.6582 3.7334 -0.0526 H 0 0 0 0 0 0 5.4276 1.6575 -0.6372 H 0 0 0 0 0 0 2.1555 -1.2182 0.6175 H 0 0 0 0 0 0 1.9320 -0.4313 2.1790 H 0 0 0 0 0 0 0.8375 -1.7104 1.6627 H 0 0 0 0 0 0 -0.2518 2.5165 1.1917 H 0 0 0 0 0 0 -2.8360 0.9696 3.4998 H 0 0 0 0 0 0 -4.4176 2.3739 4.7402 H 0 0 0 0 0 0 -4.3723 4.8526 4.4941 H 0 0 0 0 0 0 -2.7055 5.9157 2.9733 H 0 0 0 0 0 0 4.3733 1.9001 -4.5997 H 0 0 0 0 0 0 5.4990 0.9125 -3.6475 H 0 0 0 0 0 0 4.4968 0.1589 -4.8981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03424518 > 14_S_13_17_16_15 > -0.245487 > 8.56132e-05 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC03424518-1830 $$$$ ZINC03424521 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.5054 3.6122 -0.4714 C 0 0 0 0 0 0 -2.0481 3.1840 -0.4390 C 0 0 0 0 0 0 -1.0347 4.1513 -0.6064 C 0 0 0 0 0 0 0.3215 3.7727 -0.5850 C 0 0 0 0 0 0 0.6745 2.4231 -0.3970 C 0 0 0 0 0 0 -0.3296 1.4511 -0.2298 C 0 0 0 0 0 0 -1.6892 1.8268 -0.2509 C 0 0 0 0 0 0 -2.6758 0.8342 -0.0733 N 0 0 0 0 0 0 -3.1563 0.3713 1.0891 C 0 0 0 0 0 0 -4.0864 -0.5672 0.8946 N 0 0 0 0 0 0 -4.2007 -0.7072 -0.4850 N 0 0 0 0 0 0 -3.3285 0.1522 -1.0262 C 0 0 0 0 0 0 -3.0520 0.4051 -2.7525 S 0 0 0 0 0 0 -3.8753 -1.0751 -3.4524 C 0 0 2 0 0 0 -4.8202 -1.2201 -2.9282 H 0 0 0 0 0 0 -3.0044 -2.3297 -3.2528 C 0 0 0 0 0 0 -4.2772 -0.9108 -4.9283 C 0 0 0 0 0 0 -4.7136 -1.8801 -5.5454 O 0 0 0 0 0 0 -4.1276 0.3139 -5.4579 N 0 0 0 0 0 0 -4.4078 0.8053 -6.7603 C 0 0 0 0 0 0 -4.9053 0.0229 -7.8315 C 0 0 0 0 0 0 -5.1470 0.6149 -9.0872 C 0 0 0 0 0 0 -4.8952 1.9861 -9.2850 C 0 0 0 0 0 0 -4.4001 2.7669 -8.2232 C 0 0 0 0 0 0 -4.1583 2.1773 -6.9684 C 0 0 0 0 0 0 -3.6826 2.9340 -5.9492 F 0 0 0 0 0 0 -2.7019 0.8568 2.4255 C 0 0 0 0 0 0 -4.0098 3.1725 -1.3323 H 0 0 0 0 0 0 -4.0227 3.2885 0.4321 H 0 0 0 0 0 0 -3.6022 4.6957 -0.5428 H 0 0 0 0 0 0 -1.2912 5.1904 -0.7558 H 0 0 0 0 0 0 1.0921 4.5190 -0.7165 H 0 0 0 0 0 0 1.7153 2.1330 -0.3841 H 0 0 0 0 0 0 -0.0538 0.4157 -0.0894 H 0 0 0 0 0 0 -2.8014 -2.5094 -2.1975 H 0 0 0 0 0 0 -3.4984 -3.2224 -3.6389 H 0 0 0 0 0 0 -2.0480 -2.2323 -3.7669 H 0 0 0 0 0 0 -3.7465 0.9993 -4.8181 H 0 0 0 0 0 0 -5.1093 -1.0308 -7.7198 H 0 0 0 0 0 0 -5.5267 0.0116 -9.8996 H 0 0 0 0 0 0 -5.0813 2.4377 -10.2488 H 0 0 0 0 0 0 -4.2042 3.8191 -8.3663 H 0 0 0 0 0 0 -2.8527 1.9332 2.5058 H 0 0 0 0 0 0 -3.2683 0.3656 3.2169 H 0 0 0 0 0 0 -1.6440 0.6352 2.5649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03424521 > 14_R_13_17_16_15 > -0.245487 > 9.70967e-05 > 1 > 14_R_13_17_16_15 > 14_R_13_17_16_15 > ZINC03424521-1831 $$$$ ZINC03424707 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.2693 -0.6774 1.6698 C 0 0 0 0 0 0 -2.0329 -0.7343 0.1702 C 0 0 0 0 0 0 -3.0485 -1.2273 -0.6762 C 0 0 0 0 0 0 -2.8499 -1.2825 -2.0692 C 0 0 0 0 0 0 -1.6340 -0.8442 -2.6266 C 0 0 0 0 0 0 -0.6154 -0.3504 -1.7902 C 0 0 0 0 0 0 -0.8111 -0.2930 -0.3944 C 0 0 0 0 0 0 0.2278 0.2009 0.4223 N 0 0 0 0 0 0 1.2623 -0.4895 0.9222 C 0 0 0 0 0 0 2.0592 0.2890 1.6594 N 0 0 0 0 0 0 1.4908 1.5588 1.6210 N 0 0 0 0 0 0 0.3918 1.4563 0.8639 C 0 0 0 0 0 0 -0.7187 2.7708 0.4782 S 0 0 0 0 0 0 0.0734 4.1074 1.4388 C 0 0 0 0 0 0 -0.6479 5.4545 1.3757 C 0 0 0 0 0 0 -0.2105 6.3939 2.0344 O 0 0 0 0 0 0 -1.7359 5.5161 0.5904 N 0 0 0 0 0 0 -2.6304 6.5883 0.3201 C 0 0 0 0 0 0 -2.4169 7.9249 0.7394 C 0 0 0 0 0 0 -3.3526 8.9288 0.4220 C 0 0 0 0 0 0 -4.5067 8.6123 -0.3184 C 0 0 0 0 0 0 -4.7229 7.2884 -0.7438 C 0 0 0 0 0 0 -3.7903 6.2813 -0.4288 C 0 0 0 0 0 0 -4.0847 4.6650 -0.9703 Cl 0 0 0 0 0 0 1.4802 -1.9461 0.6800 C 0 0 0 0 0 0 -2.2768 0.3577 2.0126 H 0 0 0 0 0 0 -3.2241 -1.1281 1.9413 H 0 0 0 0 0 0 -1.4830 -1.2107 2.2046 H 0 0 0 0 0 0 -3.9886 -1.5633 -0.2625 H 0 0 0 0 0 0 -3.6337 -1.6587 -2.7114 H 0 0 0 0 0 0 -1.4839 -0.8837 -3.6959 H 0 0 0 0 0 0 0.3149 -0.0115 -2.2232 H 0 0 0 0 0 0 0.1392 3.8060 2.4849 H 0 0 0 0 0 0 1.0945 4.2490 1.0831 H 0 0 0 0 0 0 -1.9734 4.6376 0.1469 H 0 0 0 0 0 0 -1.5420 8.2109 1.3026 H 0 0 0 0 0 0 -3.1803 9.9446 0.7482 H 0 0 0 0 0 0 -5.2234 9.3837 -0.5612 H 0 0 0 0 0 0 -5.6060 7.0417 -1.3144 H 0 0 0 0 0 0 1.6354 -2.1302 -0.3828 H 0 0 0 0 0 0 2.3589 -2.2910 1.2255 H 0 0 0 0 0 0 0.6150 -2.5170 1.0166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03424707 > -2.11389 > 6.10126e-05 > 1 > ZINC03424707-1832 $$$$ ZINC03424768 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.3564 0.3167 2.4254 C 0 0 0 0 0 0 -0.9123 -0.3065 1.8684 C 0 0 0 0 0 0 -1.9050 -0.7748 2.7551 C 0 0 0 0 0 0 -3.0890 -1.3525 2.2574 C 0 0 0 0 0 0 -3.2894 -1.4655 0.8687 C 0 0 0 0 0 0 -2.3049 -1.0007 -0.0234 C 0 0 0 0 0 0 -1.1180 -0.4210 0.4717 C 0 0 0 0 0 0 -0.1438 0.0306 -0.4431 N 0 0 0 0 0 0 0.8348 -0.6925 -1.0057 C 0 0 0 0 0 0 1.5846 0.0520 -1.8230 N 0 0 0 0 0 0 1.0418 1.3325 -1.7754 N 0 0 0 0 0 0 0.0038 1.2701 -0.9329 C 0 0 0 0 0 0 -1.0521 2.6155 -0.5003 S 0 0 0 0 0 0 -0.1735 3.9577 -1.3745 C 0 0 0 0 0 0 -0.7924 5.3448 -1.1997 C 0 0 0 0 0 0 -0.1675 6.3284 -1.5872 O 0 0 0 0 0 0 -2.0025 5.3918 -0.6146 N 0 0 0 0 0 0 -2.8306 6.5055 -0.3093 C 0 0 0 0 0 0 -3.8998 6.2847 0.5860 C 0 0 0 0 0 0 -4.7737 7.3348 0.9289 C 0 0 0 0 0 0 -4.5905 8.6140 0.3742 C 0 0 0 0 0 0 -3.5348 8.8425 -0.5262 C 0 0 0 0 0 0 -2.6587 7.7946 -0.8714 C 0 0 0 0 0 0 -5.4314 9.6215 0.7040 F 0 0 0 0 0 0 1.0494 -2.1455 -0.7393 C 0 0 0 0 0 0 0.4197 1.3672 2.1403 H 0 0 0 0 0 0 0.3846 0.2617 3.5139 H 0 0 0 0 0 0 1.2383 -0.1968 2.0415 H 0 0 0 0 0 0 -1.7654 -0.6928 3.8236 H 0 0 0 0 0 0 -3.8452 -1.7083 2.9428 H 0 0 0 0 0 0 -4.1989 -1.9076 0.4878 H 0 0 0 0 0 0 -2.4643 -1.0879 -1.0887 H 0 0 0 0 0 0 0.8584 3.9972 -1.0235 H 0 0 0 0 0 0 -0.1386 3.7320 -2.4409 H 0 0 0 0 0 0 -2.3326 4.4873 -0.3092 H 0 0 0 0 0 0 -4.0574 5.3096 1.0231 H 0 0 0 0 0 0 -5.5875 7.1637 1.6177 H 0 0 0 0 0 0 -3.3991 9.8243 -0.9546 H 0 0 0 0 0 0 -1.8675 8.0061 -1.5745 H 0 0 0 0 0 0 0.1840 -2.7191 -1.0703 H 0 0 0 0 0 0 1.9291 -2.5006 -1.2765 H 0 0 0 0 0 0 1.2007 -2.3143 0.3267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03424768 > -1.49292 > 6.70668e-05 > 1 > ZINC03424768-1833 $$$$ ZINC03424828 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.1924 -0.6989 1.7837 C 0 0 0 0 0 0 -2.0304 -0.7682 0.2747 C 0 0 0 0 0 0 -3.0786 -1.2866 -0.5148 C 0 0 0 0 0 0 -2.9488 -1.3538 -1.9154 C 0 0 0 0 0 0 -1.7696 -0.9020 -2.5373 C 0 0 0 0 0 0 -0.7189 -0.3830 -1.7579 C 0 0 0 0 0 0 -0.8456 -0.3138 -0.3546 C 0 0 0 0 0 0 0.2251 0.2033 0.4044 N 0 0 0 0 0 0 1.2897 -0.4692 0.8638 C 0 0 0 0 0 0 2.1122 0.3276 1.5516 N 0 0 0 0 0 0 1.5287 1.5908 1.5229 N 0 0 0 0 0 0 0.3962 1.4667 0.8202 C 0 0 0 0 0 0 -0.7447 2.7653 0.4696 S 0 0 0 0 0 0 0.0841 4.1234 1.3667 C 0 0 0 0 0 0 -0.6409 5.4687 1.3088 C 0 0 0 0 0 0 -0.1834 6.4160 1.9422 O 0 0 0 0 0 0 -1.7506 5.5235 0.5544 N 0 0 0 0 0 0 -2.6422 6.5976 0.2928 C 0 0 0 0 0 0 -2.4822 7.9190 0.7782 C 0 0 0 0 0 0 -3.4290 8.9112 0.4546 C 0 0 0 0 0 0 -4.5383 8.5961 -0.3534 C 0 0 0 0 0 0 -4.7000 7.2847 -0.8394 C 0 0 0 0 0 0 -3.7553 6.2925 -0.5171 C 0 0 0 0 0 0 -3.9155 5.0319 -0.9886 F 0 0 0 0 0 0 1.5122 -1.9268 0.6313 C 0 0 0 0 0 0 -2.1907 0.3392 2.1171 H 0 0 0 0 0 0 -3.1289 -1.1539 2.1066 H 0 0 0 0 0 0 -1.3762 -1.2214 2.2833 H 0 0 0 0 0 0 -3.9911 -1.6334 -0.0512 H 0 0 0 0 0 0 -3.7572 -1.7497 -2.5137 H 0 0 0 0 0 0 -1.6724 -0.9508 -3.6123 H 0 0 0 0 0 0 0.1832 -0.0344 -2.2402 H 0 0 0 0 0 0 0.1977 3.8429 2.4144 H 0 0 0 0 0 0 1.0880 4.2600 0.9631 H 0 0 0 0 0 0 -1.9985 4.6490 0.1091 H 0 0 0 0 0 0 -1.6447 8.2000 1.3980 H 0 0 0 0 0 0 -3.3003 9.9169 0.8290 H 0 0 0 0 0 0 -5.2629 9.3587 -0.6003 H 0 0 0 0 0 0 -5.5472 7.0346 -1.4603 H 0 0 0 0 0 0 1.6162 -2.1245 -0.4354 H 0 0 0 0 0 0 2.4209 -2.2542 1.1368 H 0 0 0 0 0 0 0.6715 -2.5022 1.0186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03424828 > -3.12229 > 0.000157593 > 1 > ZINC03424828-1834 $$$$ ZINC03424849 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.2500 -0.5932 1.6970 C 0 0 0 0 0 0 -2.0202 -0.6977 0.1989 C 0 0 0 0 0 0 -3.0461 -1.2010 -0.6288 C 0 0 0 0 0 0 -2.8541 -1.3000 -2.0203 C 0 0 0 0 0 0 -1.6344 -0.8958 -2.5949 C 0 0 0 0 0 0 -0.6056 -0.3918 -1.7773 C 0 0 0 0 0 0 -0.7947 -0.2903 -0.3830 C 0 0 0 0 0 0 0.2539 0.2144 0.4144 N 0 0 0 0 0 0 1.2863 -0.4720 0.9240 C 0 0 0 0 0 0 2.0947 0.3178 1.6364 N 0 0 0 0 0 0 1.5363 1.5910 1.5707 N 0 0 0 0 0 0 0.4311 1.4788 0.8240 C 0 0 0 0 0 0 -0.6726 2.7915 0.4147 S 0 0 0 0 0 0 0.1389 4.1478 1.3302 C 0 0 0 0 0 0 -0.5841 5.4931 1.2511 C 0 0 0 0 0 0 -0.0951 6.4656 1.8192 O 0 0 0 0 0 0 -1.7333 5.5159 0.5565 N 0 0 0 0 0 0 -2.6479 6.5745 0.3044 C 0 0 0 0 0 0 -2.4076 7.9311 0.6356 C 0 0 0 0 0 0 -3.3709 8.9159 0.3411 C 0 0 0 0 0 0 -4.5786 8.5597 -0.2879 C 0 0 0 0 0 0 -4.8212 7.2149 -0.6247 C 0 0 0 0 0 0 -3.8611 6.2277 -0.3319 C 0 0 0 0 0 0 -4.2174 4.4145 -0.8033 Br 0 0 0 0 0 0 1.4905 -1.9359 0.7167 C 0 0 0 0 0 0 -2.2526 0.4521 2.0070 H 0 0 0 0 0 0 -3.2052 -1.0318 1.9862 H 0 0 0 0 0 0 -1.4634 -1.1123 2.2451 H 0 0 0 0 0 0 -3.9893 -1.5108 -0.2019 H 0 0 0 0 0 0 -3.6459 -1.6835 -2.6481 H 0 0 0 0 0 0 -1.4895 -0.9687 -3.6631 H 0 0 0 0 0 0 0.3273 -0.0785 -2.2237 H 0 0 0 0 0 0 0.2239 3.8706 2.3815 H 0 0 0 0 0 0 1.1534 4.2792 0.9521 H 0 0 0 0 0 0 -2.0028 4.6164 0.1773 H 0 0 0 0 0 0 -1.4920 8.2460 1.1122 H 0 0 0 0 0 0 -3.1786 9.9477 0.5990 H 0 0 0 0 0 0 -5.3162 9.3167 -0.5131 H 0 0 0 0 0 0 -5.7451 6.9361 -1.1095 H 0 0 0 0 0 0 1.6396 -2.1472 -0.3420 H 0 0 0 0 0 0 2.3683 -2.2752 1.2670 H 0 0 0 0 0 0 0.6216 -2.4907 1.0704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03424849 > -2.89643 > 8.23154e-05 > 1 > ZINC03424849-1835 $$$$ ZINC03430355 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.1038 1.3432 -0.2177 C 0 0 0 0 0 0 0.0907 -0.1390 -0.0338 C 0 0 0 0 0 0 0.0815 -0.8069 1.1698 C 0 0 0 0 0 0 0.0699 -2.2540 0.9828 C 0 0 0 0 0 0 0.0710 -2.6044 -0.3977 C 0 0 0 0 0 0 0.0861 -1.1833 -1.4241 S 0 0 0 0 0 0 0.0619 -3.8648 -0.9150 N 0 0 0 0 0 0 0.0511 -4.8265 0.0092 C 0 0 0 0 0 0 0.0487 -4.6384 1.3274 N 0 0 0 0 0 0 0.0578 -3.3888 1.8330 C 0 0 0 0 0 0 0.0533 -3.2920 3.5997 S 0 0 0 0 0 0 0.0373 -4.9955 4.2219 C 0 0 0 0 0 0 0.0326 -5.0216 5.7524 C 0 0 0 0 0 0 0.0202 -6.3589 6.2071 O 0 0 0 0 0 0 0.0407 -6.2274 -0.4776 C 0 0 0 0 0 0 0.0419 -6.5301 -1.8591 C 0 0 0 0 0 0 0.0318 -7.8741 -2.2790 C 0 0 0 0 0 0 0.0207 -8.8817 -1.3021 C 0 0 0 0 0 0 0.0193 -8.6205 0.0169 N 0 0 0 0 0 0 0.0290 -7.3275 0.4130 C 0 0 0 0 0 0 0.0827 -0.1993 2.4951 C 0 0 0 0 0 0 1.3026 0.0911 3.1386 C 0 0 0 0 0 0 1.3040 0.6822 4.4172 C 0 0 0 0 0 0 0.0850 0.9876 5.0534 C 0 0 0 0 0 0 -1.1352 0.7028 4.4099 C 0 0 0 0 0 0 -1.1361 0.1117 3.1313 C 0 0 0 0 0 0 0.9872 1.7815 0.2472 H 0 0 0 0 0 0 0.1095 1.6151 -1.2734 H 0 0 0 0 0 0 -0.7751 1.7963 0.2415 H 0 0 0 0 0 0 -0.8432 -5.5062 3.8304 H 0 0 0 0 0 0 0.9115 -5.5208 3.8356 H 0 0 0 0 0 0 0.9152 -4.5134 6.1436 H 0 0 0 0 0 0 -0.8437 -4.4988 6.1384 H 0 0 0 0 0 0 0.0174 -6.3612 7.1529 H 0 0 0 0 0 0 0.0504 -5.7474 -2.6034 H 0 0 0 0 0 0 0.0325 -8.1274 -3.3287 H 0 0 0 0 0 0 0.0128 -9.9234 -1.5871 H 0 0 0 0 0 0 0.0273 -7.1852 1.4837 H 0 0 0 0 0 0 2.2388 -0.1435 2.6533 H 0 0 0 0 0 0 2.2405 0.8996 4.9097 H 0 0 0 0 0 0 0.0859 1.4397 6.0347 H 0 0 0 0 0 0 -2.0708 0.9360 4.8967 H 0 0 0 0 0 0 -2.0731 -0.1071 2.6404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03430355 > -45.6268 > 4.91921e-05 > 1 > ZINC03430355-1836 $$$$ ZINC03431317 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.8951 0.9709 0.3907 C 0 0 0 0 0 0 3.7234 1.8115 -0.2085 C 0 0 0 0 0 0 3.9878 3.2843 0.2135 C 0 0 0 0 0 0 5.1151 3.7685 0.1536 O 0 0 0 0 0 0 2.9663 4.0475 0.6037 N 0 0 0 0 0 0 1.6212 3.6544 0.5234 C 0 0 0 0 0 0 0.6126 4.6317 0.6395 C 0 0 0 0 0 0 -0.7379 4.2670 0.4942 C 0 0 0 0 0 0 -1.0760 2.9300 0.2177 C 0 0 0 0 0 0 -0.0674 1.9531 0.1135 C 0 0 0 0 0 0 1.2975 2.2972 0.3032 C 0 0 0 0 0 0 2.3696 1.3358 0.2356 N 0 0 0 0 0 0 2.1470 0.0237 0.5162 C 0 0 0 0 0 0 2.6229 -0.8908 -0.1564 O 0 0 0 0 0 0 1.2324 -0.3478 1.6916 C 0 0 0 0 0 0 2.0492 -1.4338 2.8991 S 0 0 0 0 0 0 0.6438 -1.9379 3.8287 C 0 0 0 0 0 0 0.5375 -3.1301 4.4118 N 0 0 0 0 0 0 -0.6617 -3.3156 5.1135 C 0 0 0 0 0 0 -1.4666 -2.2015 5.0429 C 0 0 0 0 0 0 -0.7540 -0.9106 4.1150 S 0 0 0 0 0 0 -0.9230 -4.5880 5.8067 C 0 0 0 0 0 0 -2.0616 -4.7354 6.6323 C 0 0 0 0 0 0 -2.3180 -5.9525 7.2946 C 0 0 0 0 0 0 -1.4377 -7.0392 7.1384 C 0 0 0 0 0 0 -0.3011 -6.9063 6.3196 C 0 0 0 0 0 0 -0.0465 -5.6885 5.6587 C 0 0 0 0 0 0 3.8002 1.7441 -1.7499 C 0 0 0 0 0 0 4.9355 -0.0423 -0.0075 H 0 0 0 0 0 0 5.8715 1.4004 0.1617 H 0 0 0 0 0 0 4.8239 0.9005 1.4769 H 0 0 0 0 0 0 3.1831 5.0026 0.8393 H 0 0 0 0 0 0 0.8655 5.6668 0.8198 H 0 0 0 0 0 0 -1.5124 5.0166 0.5725 H 0 0 0 0 0 0 -2.1119 2.6543 0.0784 H 0 0 0 0 0 0 -0.3651 0.9424 -0.1252 H 0 0 0 0 0 0 0.8947 0.5400 2.2246 H 0 0 0 0 0 0 0.3555 -0.8571 1.2922 H 0 0 0 0 0 0 -2.4403 -2.0600 5.4832 H 0 0 0 0 0 0 -2.7486 -3.9152 6.7703 H 0 0 0 0 0 0 -3.1904 -6.0523 7.9240 H 0 0 0 0 0 0 -1.6327 -7.9730 7.6459 H 0 0 0 0 0 0 0.3782 -7.7374 6.1967 H 0 0 0 0 0 0 0.8308 -5.6047 5.0332 H 0 0 0 0 0 0 3.0129 2.3382 -2.2156 H 0 0 0 0 0 0 4.7559 2.1198 -2.1188 H 0 0 0 0 0 0 3.6950 0.7201 -2.1094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03431317 > 19.5811 > 0.000114394 > 1 > ZINC03431317-1837 $$$$ ZINC03432920 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 1.8349 13.0966 0.0457 C 0 0 0 0 0 0 0.4812 12.4481 0.0596 C 0 0 0 0 0 0 -0.7895 13.1161 0.0804 C 0 0 0 0 0 0 -1.2544 14.4506 0.0947 C 0 0 0 0 0 0 -2.6330 14.7557 0.1147 C 0 0 0 0 0 0 -3.5821 13.6996 0.1208 C 0 0 0 0 0 0 -3.1486 12.3595 0.1069 C 0 0 0 0 0 0 -1.7707 12.0992 0.0871 C 0 0 0 0 0 0 -1.1544 10.8695 0.0715 O 0 0 0 0 0 0 0.2070 11.0923 0.0550 C 0 0 0 0 0 0 1.0935 9.9043 0.0360 C 0 0 0 0 0 0 2.3174 10.0270 0.0207 O 0 0 0 0 0 0 0.4448 8.7340 0.0375 N 0 0 0 0 0 0 0.9816 7.4335 0.0225 C 0 0 0 0 0 0 0.1408 6.3990 0.0272 N 0 0 0 0 0 0 0.8005 5.1620 0.0110 C 0 0 0 0 0 0 2.1687 5.3028 -0.0062 C 0 0 0 0 0 0 2.6786 6.9693 -0.0027 S 0 0 0 0 0 0 0.0135 3.9339 0.0139 C 0 0 0 0 0 0 -1.3504 3.7889 0.0310 C 0 0 0 0 0 0 -1.7682 2.4247 0.0282 C 0 0 0 0 0 0 -0.7154 1.5468 0.0089 C 0 0 0 0 0 0 0.8155 2.3818 -0.0061 S 0 0 0 0 0 0 -2.9637 16.0916 0.1272 O 0 0 0 0 0 0 -4.3391 16.4447 0.1475 C 0 0 0 0 0 0 2.3997 12.8113 -0.8425 H 0 0 0 0 0 0 1.7625 14.1842 0.0533 H 0 0 0 0 0 0 2.4229 12.8006 0.9152 H 0 0 0 0 0 0 -0.5383 15.2571 0.0901 H 0 0 0 0 0 0 -4.6441 13.8936 0.1359 H 0 0 0 0 0 0 -3.8554 11.5447 0.1112 H 0 0 0 0 0 0 -0.5598 8.8078 0.0511 H 0 0 0 0 0 0 2.9106 4.5199 -0.0207 H 0 0 0 0 0 0 -2.0497 4.6123 0.0452 H 0 0 0 0 0 0 -2.8113 2.1423 0.0402 H 0 0 0 0 0 0 -0.7411 0.4664 0.0027 H 0 0 0 0 0 0 -4.8581 16.0766 -0.7385 H 0 0 0 0 0 0 -4.8347 16.0657 1.0422 H 0 0 0 0 0 0 -4.4311 17.5307 0.1553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03432920 > -13.2372 > 8.11114e-05 > 1 > ZINC03432920-1838 $$$$ ZINC03433241 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.0051 -6.6833 2.4894 C 0 0 0 0 0 0 0.0054 -6.0415 3.4333 C 0 0 0 0 0 0 -0.4783 -4.7422 3.1706 C 0 0 0 0 0 0 -1.4025 -4.1254 4.0410 C 0 0 0 0 0 0 -1.8562 -4.8353 5.1782 C 0 0 0 0 0 0 -1.3753 -6.1316 5.4423 C 0 0 0 0 0 0 -0.4462 -6.7363 4.5767 C 0 0 0 0 0 0 0.1814 -8.4923 4.9656 Br 0 0 0 0 0 0 -1.8499 -2.8220 3.6941 N 0 0 0 0 0 0 -2.4704 -1.8916 4.4493 C 0 0 0 0 0 0 -2.7532 -2.0420 5.6388 O 0 0 0 0 0 0 -2.7843 -0.6202 3.7257 C 0 0 0 0 0 0 -3.4436 0.4368 4.4729 C 0 0 0 0 0 0 -3.7424 1.5911 3.8322 C 0 0 0 0 0 0 -3.4212 1.7997 2.4200 C 0 0 0 0 0 0 -3.7242 2.8171 1.8058 O 0 0 0 0 0 0 -2.7809 0.7404 1.8358 N 0 0 0 0 0 0 -2.4783 -0.4569 2.4761 N 0 0 0 0 0 0 -2.2821 0.8337 0.4576 C 0 0 0 0 0 0 -1.1940 1.8806 0.2480 C 0 0 0 0 0 0 -0.0846 1.9412 1.1202 C 0 0 0 0 0 0 0.9251 2.9022 0.9191 C 0 0 0 0 0 0 0.8327 3.8061 -0.1564 C 0 0 0 0 0 0 -0.2697 3.7485 -1.0304 C 0 0 0 0 0 0 -1.2796 2.7873 -0.8301 C 0 0 0 0 0 0 1.9265 -6.9232 3.0211 H 0 0 0 0 0 0 0.5976 -7.6073 2.0780 H 0 0 0 0 0 0 1.2563 -6.0246 1.6582 H 0 0 0 0 0 0 -0.1279 -4.2160 2.2948 H 0 0 0 0 0 0 -2.5775 -4.4120 5.8606 H 0 0 0 0 0 0 -1.7228 -6.6670 6.3133 H 0 0 0 0 0 0 -1.6412 -2.5169 2.7545 H 0 0 0 0 0 0 -3.6864 0.2954 5.5161 H 0 0 0 0 0 0 -4.2325 2.3897 4.3689 H 0 0 0 0 0 0 -3.1275 1.0567 -0.1961 H 0 0 0 0 0 0 -1.8928 -0.1270 0.1175 H 0 0 0 0 0 0 -0.0055 1.2526 1.9486 H 0 0 0 0 0 0 1.7696 2.9484 1.5913 H 0 0 0 0 0 0 1.6050 4.5462 -0.3089 H 0 0 0 0 0 0 -0.3437 4.4456 -1.8526 H 0 0 0 0 0 0 -2.1249 2.7584 -1.5024 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03433241 > 45.1789 > 0.000151925 > 1 > ZINC03433241-1839 $$$$ ZINC03437336 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -9.0456 0.7226 -0.3972 C 0 0 0 0 0 0 -10.3154 1.5021 -0.0939 C 0 0 0 0 0 0 -11.5517 0.8217 -0.0977 C 0 0 0 0 0 0 -12.7453 1.5126 0.1796 C 0 0 0 0 0 0 -12.7094 2.8877 0.4658 C 0 0 0 0 0 0 -11.4813 3.5746 0.4716 C 0 0 0 0 0 0 -10.2719 2.8919 0.1858 C 0 0 0 0 0 0 -8.9964 3.5251 0.1882 N 0 0 0 0 0 0 -8.6677 4.8268 0.2063 C 0 0 0 0 0 0 -9.4619 5.7634 0.2312 O 0 0 0 0 0 0 -7.2184 5.0861 0.1834 C 0 0 0 0 0 0 -6.5209 6.2618 0.2007 C 0 0 0 0 0 0 -5.1422 5.9116 0.1596 C 0 0 0 0 0 0 -5.0911 4.5455 0.1195 C 0 0 0 0 0 0 -6.3535 4.0324 0.1340 O 0 0 0 0 0 0 -3.9881 3.5893 0.0651 C 0 0 0 0 0 0 -4.2332 2.1977 0.0444 C 0 0 0 0 0 0 -3.1670 1.2800 -0.0088 C 0 0 0 0 0 0 -1.8297 1.7305 -0.0425 C 0 0 0 0 0 0 -1.5813 3.1225 -0.0218 C 0 0 0 0 0 0 -2.6496 4.0388 0.0313 C 0 0 0 0 0 0 -0.7264 0.7300 -0.0989 C 0 0 0 0 0 0 -0.9108 -0.4864 -0.1214 O 0 0 0 0 0 0 0.7060 1.2520 -0.1301 C 0 0 0 0 0 0 -13.8582 3.5489 0.7400 F 0 0 0 0 0 0 -8.3681 0.7455 0.4569 H 0 0 0 0 0 0 -9.2636 -0.3225 -0.6193 H 0 0 0 0 0 0 -8.5338 1.1443 -1.2630 H 0 0 0 0 0 0 -11.5946 -0.2362 -0.3130 H 0 0 0 0 0 0 -13.6914 0.9916 0.1772 H 0 0 0 0 0 0 -11.5026 4.6271 0.7069 H 0 0 0 0 0 0 -8.2012 2.9089 0.1295 H 0 0 0 0 0 0 -6.9621 7.2478 0.2379 H 0 0 0 0 0 0 -4.2913 6.5753 0.1587 H 0 0 0 0 0 0 -5.2431 1.8148 0.0696 H 0 0 0 0 0 0 -3.3803 0.2197 -0.0235 H 0 0 0 0 0 0 -0.5739 3.5108 -0.0464 H 0 0 0 0 0 0 -2.4262 5.0960 0.0457 H 0 0 0 0 0 0 1.4072 0.4186 -0.1680 H 0 0 0 0 0 0 0.8632 1.8743 -1.0104 H 0 0 0 0 0 0 0.9153 1.8373 0.7646 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03437336 > 3.75523 > 5.93076e-05 > 1 > ZINC03437336-1840 $$$$ ZINC03438330 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.5638 1.2432 -1.6451 C 0 0 0 0 0 0 0.2702 1.6805 -0.9882 C 0 0 0 0 0 0 -0.9038 1.8374 -1.7518 C 0 0 0 0 0 0 -2.1010 2.2442 -1.1319 C 0 0 0 0 0 0 -2.1407 2.5050 0.2548 C 0 0 0 0 0 0 -0.9584 2.3382 1.0179 C 0 0 0 0 0 0 0.2384 1.9305 0.3983 C 0 0 0 0 0 0 1.3614 1.7742 1.1390 F 0 0 0 0 0 0 -3.3939 2.9003 0.8005 N 0 0 0 0 0 0 -3.6976 3.4014 2.0122 C 0 0 0 0 0 0 -2.8779 3.6268 2.8982 O 0 0 0 0 0 0 -5.1730 3.7239 2.2647 C 0 0 0 0 0 0 -5.9773 3.1627 1.2306 O 0 0 0 0 0 0 -7.3043 3.3783 1.2269 C 0 0 0 0 0 0 -7.8758 4.0546 2.0814 O 0 0 0 0 0 0 -7.9761 2.7012 0.0731 C 0 0 0 0 0 0 -7.4566 1.4476 -0.3373 C 0 0 0 0 0 0 -8.0346 0.7293 -1.3973 C 0 0 0 0 0 0 -9.1478 1.2545 -2.0701 C 0 0 0 0 0 0 -9.6823 2.5000 -1.6889 C 0 0 0 0 0 0 -9.1060 3.2409 -0.6176 C 0 0 0 0 0 0 -9.6806 4.5009 -0.3016 C 0 0 0 0 0 0 -10.7926 4.9944 -1.0099 C 0 0 0 0 0 0 -11.3546 4.2434 -2.0552 C 0 0 0 0 0 0 -10.7974 2.9988 -2.3943 C 0 0 0 0 0 0 1.9058 0.3032 -1.2111 H 0 0 0 0 0 0 1.4430 1.1011 -2.7191 H 0 0 0 0 0 0 2.3385 1.9935 -1.4841 H 0 0 0 0 0 0 -0.8921 1.6468 -2.8152 H 0 0 0 0 0 0 -2.9887 2.3581 -1.7377 H 0 0 0 0 0 0 -0.9361 2.5086 2.0829 H 0 0 0 0 0 0 -4.1944 2.8206 0.1908 H 0 0 0 0 0 0 -5.4658 3.3209 3.2359 H 0 0 0 0 0 0 -5.2912 4.8084 2.3026 H 0 0 0 0 0 0 -6.6130 1.0076 0.1754 H 0 0 0 0 0 0 -7.6296 -0.2289 -1.6895 H 0 0 0 0 0 0 -9.5899 0.6958 -2.8823 H 0 0 0 0 0 0 -9.2897 5.1267 0.4845 H 0 0 0 0 0 0 -11.2143 5.9540 -0.7477 H 0 0 0 0 0 0 -12.2087 4.6220 -2.5979 H 0 0 0 0 0 0 -11.2312 2.4287 -3.2029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03438330 > 10.1668 > 0.000101299 > 1 > ZINC03438330-1841 $$$$ ZINC03444448 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 9.0388 2.9542 0.7472 C 0 0 0 0 0 0 8.2012 1.8291 1.3331 C 0 0 0 0 0 0 8.4189 1.4414 2.6721 C 0 0 0 0 0 0 7.6539 0.4124 3.2498 C 0 0 0 0 0 0 6.6639 -0.2343 2.4897 C 0 0 0 0 0 0 6.4408 0.1447 1.1534 C 0 0 0 0 0 0 7.2109 1.1747 0.5586 C 0 0 0 0 0 0 6.9856 1.6467 -0.7643 N 0 0 0 0 0 0 6.2138 1.1364 -1.7406 C 0 0 0 0 0 0 5.7557 -0.0041 -1.7410 O 0 0 0 0 0 0 5.9003 2.0825 -2.9121 C 0 0 1 0 0 0 6.7008 2.8208 -2.9796 H 0 0 0 0 0 0 5.8423 1.3307 -4.2521 C 0 0 0 0 0 0 4.3460 2.9959 -2.6329 S 0 0 0 0 0 0 4.7747 3.7339 -1.0917 C 0 0 0 0 0 0 5.6892 4.7036 -0.9598 N 0 0 0 0 0 0 5.8497 4.9565 0.4198 N 0 0 0 0 0 0 5.0579 4.1327 1.0655 C 0 0 0 0 0 0 4.3888 3.3808 0.1359 N 0 0 0 0 0 0 3.5680 2.4462 0.5813 C 0 0 0 0 0 0 2.7752 1.5096 -0.1233 C 0 0 0 0 0 0 1.9893 0.5974 0.6250 C 0 0 0 0 0 0 1.9773 0.6045 2.0456 C 0 0 0 0 0 0 2.7563 1.5283 2.7776 C 0 0 0 0 0 0 3.5248 2.4155 2.0101 C 0 0 0 0 0 0 4.5930 3.6447 2.7183 S 0 0 0 0 0 0 8.4108 3.8057 0.4847 H 0 0 0 0 0 0 9.7889 3.3030 1.4573 H 0 0 0 0 0 0 9.5620 2.6159 -0.1475 H 0 0 0 0 0 0 9.1741 1.9343 3.2672 H 0 0 0 0 0 0 7.8250 0.1208 4.2760 H 0 0 0 0 0 0 6.0689 -1.0206 2.9307 H 0 0 0 0 0 0 5.6562 -0.3628 0.6129 H 0 0 0 0 0 0 7.3761 2.5577 -0.9542 H 0 0 0 0 0 0 5.0078 0.6285 -4.2759 H 0 0 0 0 0 0 5.7173 2.0231 -5.0844 H 0 0 0 0 0 0 6.7565 0.7623 -4.4269 H 0 0 0 0 0 0 2.7505 1.4547 -1.1995 H 0 0 0 0 0 0 1.3852 -0.1268 0.0972 H 0 0 0 0 0 0 1.3646 -0.1112 2.5752 H 0 0 0 0 0 0 2.7649 1.5459 3.8577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC03444448 > 11_R_14_9_13_12 > 17.167 > 0.00012464 > 1 > 11_R_14_9_13_12 > 11_R_14_9_13_12 > ZINC03444448-1842 $$$$ ZINC03444451 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.2959 3.3609 -0.0889 C 0 0 0 0 0 0 -1.1366 2.1319 0.7913 C 0 0 0 0 0 0 -1.8206 2.0814 2.0242 C 0 0 0 0 0 0 -1.6865 0.9649 2.8688 C 0 0 0 0 0 0 -0.8643 -0.1084 2.4842 C 0 0 0 0 0 0 -0.1795 -0.0674 1.2560 C 0 0 0 0 0 0 -0.3134 1.0489 0.3935 C 0 0 0 0 0 0 0.4058 1.1770 -0.8271 N 0 0 0 0 0 0 1.1423 0.2687 -1.4918 C 0 0 0 0 0 0 1.1087 -0.9419 -1.2826 O 0 0 0 0 0 0 2.0840 0.8284 -2.5716 C 0 0 2 0 0 0 1.6762 1.7773 -2.9231 H 0 0 0 0 0 0 2.1872 -0.1142 -3.7820 C 0 0 0 0 0 0 3.7433 1.1716 -1.8954 S 0 0 0 0 0 0 3.2547 2.2661 -0.6042 C 0 0 0 0 0 0 2.7842 3.5023 -0.8148 N 0 0 0 0 0 0 2.3876 4.0284 0.4338 N 0 0 0 0 0 0 2.6073 3.1031 1.3383 C 0 0 0 0 0 0 3.1476 2.0165 0.7022 N 0 0 0 0 0 0 3.4013 0.9446 1.4318 C 0 0 0 0 0 0 3.9228 -0.3169 1.0588 C 0 0 0 0 0 0 4.0769 -1.3038 2.0647 C 0 0 0 0 0 0 3.7280 -1.0575 3.4196 C 0 0 0 0 0 0 3.2069 0.1920 3.8237 C 0 0 0 0 0 0 3.0634 1.1465 2.8064 C 0 0 0 0 0 0 2.4097 2.7746 3.0816 S 0 0 0 0 0 0 -1.6621 3.0795 -1.0766 H 0 0 0 0 0 0 -2.0076 4.0672 0.3391 H 0 0 0 0 0 0 -0.3437 3.8792 -0.2032 H 0 0 0 0 0 0 -2.4519 2.9024 2.3323 H 0 0 0 0 0 0 -2.2124 0.9328 3.8122 H 0 0 0 0 0 0 -0.7525 -0.9653 3.1323 H 0 0 0 0 0 0 0.4583 -0.9027 1.0097 H 0 0 0 0 0 0 0.4594 2.1201 -1.1826 H 0 0 0 0 0 0 1.2019 -0.3465 -4.1878 H 0 0 0 0 0 0 2.7774 0.3363 -4.5798 H 0 0 0 0 0 0 2.6624 -1.0575 -3.5093 H 0 0 0 0 0 0 4.1980 -0.5609 0.0456 H 0 0 0 0 0 0 4.4678 -2.2732 1.7898 H 0 0 0 0 0 0 3.8602 -1.8404 4.1529 H 0 0 0 0 0 0 2.9306 0.3967 4.8478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC03444451 > 11_S_14_9_13_12 > 17.167 > 9.81226e-05 > 1 > 11_S_14_9_13_12 > 11_S_14_9_13_12 > ZINC03444451-1843 $$$$ ZINC03452619 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.0202 0.9983 0.6763 C 0 0 0 0 0 0 0.6755 1.5471 0.2442 C 0 0 0 0 0 0 -0.4903 1.2454 0.9765 C 0 0 0 0 0 0 -1.7352 1.7602 0.5665 C 0 0 0 0 0 0 -1.8317 2.5868 -0.5736 C 0 0 0 0 0 0 -0.6570 2.8792 -1.3101 C 0 0 0 0 0 0 0.5877 2.3636 -0.9010 C 0 0 0 0 0 0 1.7033 2.6498 -1.6137 F 0 0 0 0 0 0 -3.1291 3.0535 -0.9247 N 0 0 0 0 0 0 -3.5011 4.0201 -1.7825 C 0 0 0 0 0 0 -2.7218 4.7059 -2.4379 O 0 0 0 0 0 0 -5.0032 4.2721 -1.9198 C 0 0 0 0 0 0 -6.0610 3.1748 -0.9108 S 0 0 0 0 0 0 -7.6413 3.8107 -1.3737 C 0 0 0 0 0 0 -7.8499 4.8315 -2.2173 N 0 0 0 0 0 0 -9.2290 5.0157 -2.2821 N 0 0 0 0 0 0 -9.7434 4.0894 -1.4718 C 0 0 0 0 0 0 -8.8033 3.3306 -0.9016 N 0 0 0 0 0 0 -9.0197 2.2710 0.0031 C 0 0 0 0 0 0 -8.6097 0.9598 -0.3222 C 0 0 0 0 0 0 -8.8397 -0.0957 0.5815 C 0 0 0 0 0 0 -9.4826 0.1548 1.8095 C 0 0 0 0 0 0 -9.8968 1.4613 2.1343 C 0 0 0 0 0 0 -9.6680 2.5187 1.2322 C 0 0 0 0 0 0 2.4406 0.3727 -0.1116 H 0 0 0 0 0 0 2.7151 1.8167 0.8675 H 0 0 0 0 0 0 1.9390 0.3994 1.5834 H 0 0 0 0 0 0 -0.4358 0.6187 1.8547 H 0 0 0 0 0 0 -2.6165 1.5167 1.1425 H 0 0 0 0 0 0 -0.6784 3.4911 -2.1984 H 0 0 0 0 0 0 -3.9068 2.6289 -0.4399 H 0 0 0 0 0 0 -5.1990 5.3099 -1.6477 H 0 0 0 0 0 0 -5.2719 4.1627 -2.9712 H 0 0 0 0 0 0 -10.8035 3.9673 -1.3023 H 0 0 0 0 0 0 -8.1179 0.7585 -1.2634 H 0 0 0 0 0 0 -8.5237 -1.0986 0.3320 H 0 0 0 0 0 0 -9.6587 -0.6560 2.5025 H 0 0 0 0 0 0 -10.3897 1.6524 3.0768 H 0 0 0 0 0 0 -9.9861 3.5184 1.4921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03452619 > 10.0228 > 7.30501e-05 > 1 > ZINC03452619-1844 $$$$ ZINC03452649 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.3142 -10.3732 -2.1976 C 0 0 0 0 0 0 0.2770 -8.9619 -1.6492 C 0 0 0 0 0 0 -0.6412 -8.6199 -0.6368 C 0 0 0 0 0 0 -0.6762 -7.3096 -0.1221 C 0 0 0 0 0 0 0.2158 -6.3250 -0.6112 C 0 0 0 0 0 0 1.1272 -6.6736 -1.6307 C 0 0 0 0 0 0 1.1618 -7.9840 -2.1448 C 0 0 0 0 0 0 0.2351 -4.9780 -0.1586 N 0 0 0 0 0 0 -0.2963 -4.4235 0.9450 C 0 0 0 0 0 0 -0.9232 -5.0468 1.7994 O 0 0 0 0 0 0 -0.0794 -2.9101 1.1206 C 0 0 1 0 0 0 -1.0464 -2.4650 0.8849 H 0 0 0 0 0 0 0.2766 -2.5636 2.5792 C 0 0 0 0 0 0 1.1669 -2.2167 -0.0307 S 0 0 0 0 0 0 0.7570 -0.5015 0.0604 C 0 0 0 0 0 0 -0.4617 -0.0084 0.3229 N 0 0 0 0 0 0 -0.3471 1.3786 0.2710 N 0 0 0 0 0 0 0.9325 1.6120 -0.0246 C 0 0 0 0 0 0 1.6397 0.4867 -0.1588 N 0 0 0 0 0 0 3.0128 0.3946 -0.4672 C 0 0 0 0 0 0 3.9044 -0.2404 0.4248 C 0 0 0 0 0 0 5.2762 -0.3177 0.1155 C 0 0 0 0 0 0 5.7617 0.2421 -1.0822 C 0 0 0 0 0 0 4.8754 0.8805 -1.9715 C 0 0 0 0 0 0 3.5029 0.9590 -1.6647 C 0 0 0 0 0 0 -0.6759 -10.8290 -2.1649 H 0 0 0 0 0 0 0.6532 -10.3811 -3.2338 H 0 0 0 0 0 0 0.9949 -10.9875 -1.6079 H 0 0 0 0 0 0 -1.3266 -9.3593 -0.2484 H 0 0 0 0 0 0 -1.4025 -7.0843 0.6441 H 0 0 0 0 0 0 1.8141 -5.9394 -2.0254 H 0 0 0 0 0 0 1.8708 -8.2341 -2.9206 H 0 0 0 0 0 0 0.7725 -4.3270 -0.7124 H 0 0 0 0 0 0 1.2366 -2.9943 2.8646 H 0 0 0 0 0 0 0.3315 -1.4861 2.7317 H 0 0 0 0 0 0 -0.4748 -2.9438 3.2729 H 0 0 0 0 0 0 1.3473 2.6034 -0.1368 H 0 0 0 0 0 0 3.5410 -0.6714 1.3470 H 0 0 0 0 0 0 5.9564 -0.8070 0.7979 H 0 0 0 0 0 0 6.8148 0.1815 -1.3189 H 0 0 0 0 0 0 5.2490 1.3090 -2.8905 H 0 0 0 0 0 0 2.8303 1.4471 -2.3558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03452649 > 11_R_14_9_13_12 > 10.972 > 9.81853e-05 > 1 > 11_R_14_9_13_12 > 11_R_14_9_13_12 > ZINC03452649-1845 $$$$ ZINC03452651 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.1040 10.4629 -7.3386 C 0 0 0 0 0 0 1.7302 9.2795 -6.6303 C 0 0 0 0 0 0 2.9803 8.7838 -7.0503 C 0 0 0 0 0 0 3.5664 7.6850 -6.3930 C 0 0 0 0 0 0 2.9032 7.0644 -5.3070 C 0 0 0 0 0 0 1.6568 7.5743 -4.8850 C 0 0 0 0 0 0 1.0713 8.6730 -5.5428 C 0 0 0 0 0 0 3.4319 5.9635 -4.5802 N 0 0 0 0 0 0 4.4263 5.1133 -4.8899 C 0 0 0 0 0 0 5.0753 5.1575 -5.9331 O 0 0 0 0 0 0 4.7395 4.0193 -3.8546 C 0 0 2 0 0 0 5.7261 4.2803 -3.4711 H 0 0 0 0 0 0 4.8241 2.6356 -4.5266 C 0 0 0 0 0 0 3.5671 3.9881 -2.4447 S 0 0 0 0 0 0 4.5134 3.0820 -1.2593 C 0 0 0 0 0 0 5.8481 2.9551 -1.2583 N 0 0 0 0 0 0 6.1695 2.1537 -0.1654 N 0 0 0 0 0 0 5.0018 1.8662 0.4115 C 0 0 0 0 0 0 3.9673 2.4216 -0.2252 N 0 0 0 0 0 0 2.6081 2.3063 0.1300 C 0 0 0 0 0 0 1.8658 3.4513 0.4919 C 0 0 0 0 0 0 0.5110 3.3271 0.8564 C 0 0 0 0 0 0 -0.1039 2.0600 0.8637 C 0 0 0 0 0 0 0.6360 0.9156 0.5072 C 0 0 0 0 0 0 1.9911 1.0369 0.1425 C 0 0 0 0 0 0 0.0160 10.4209 -7.2821 H 0 0 0 0 0 0 1.4371 11.3944 -6.8807 H 0 0 0 0 0 0 1.3849 10.4780 -8.3922 H 0 0 0 0 0 0 3.5004 9.2440 -7.8779 H 0 0 0 0 0 0 4.5301 7.3420 -6.7377 H 0 0 0 0 0 0 1.1340 7.1237 -4.0542 H 0 0 0 0 0 0 0.1148 9.0475 -5.2081 H 0 0 0 0 0 0 2.9706 5.7359 -3.7116 H 0 0 0 0 0 0 5.1562 1.8707 -3.8253 H 0 0 0 0 0 0 3.8564 2.3298 -4.9247 H 0 0 0 0 0 0 5.5355 2.6383 -5.3538 H 0 0 0 0 0 0 4.9084 1.2554 1.2980 H 0 0 0 0 0 0 2.3311 4.4269 0.4905 H 0 0 0 0 0 0 -0.0568 4.2045 1.1309 H 0 0 0 0 0 0 -1.1440 1.9657 1.1427 H 0 0 0 0 0 0 0.1628 -0.0560 0.5122 H 0 0 0 0 0 0 2.5495 0.1537 -0.1337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03452651 > 11_S_14_9_13_12 > 11.1276 > 5.14186e-05 > 1 > 11_S_14_9_13_12 > 11_S_14_9_13_12 > ZINC03452651-1846 $$$$ ZINC03452875 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.1783 -0.2393 1.2993 C 0 0 0 0 0 0 -0.6653 -0.1002 1.3330 C 0 0 0 0 0 0 -0.0262 0.6255 0.3053 C 0 0 0 0 0 0 1.3718 0.7790 0.3030 C 0 0 0 0 0 0 2.1401 0.2026 1.3294 C 0 0 0 0 0 0 1.5112 -0.5214 2.3593 C 0 0 0 0 0 0 0.1025 -0.6714 2.3794 C 0 0 0 0 0 0 -0.5792 -1.4117 3.3855 N 0 0 0 0 0 0 -0.1651 -1.7819 4.6095 C 0 0 0 0 0 0 0.9056 -1.4577 5.1179 O 0 0 0 0 0 0 -1.1420 -2.6370 5.4282 C 0 0 2 0 0 0 -0.8260 -2.5674 6.4683 H 0 0 0 0 0 0 -1.0304 -4.1158 5.0296 C 0 0 0 0 0 0 -2.8783 -2.0773 5.3552 S 0 0 0 0 0 0 -2.6603 -0.3475 5.6491 C 0 0 0 0 0 0 -3.0522 0.5909 4.7792 N 0 0 0 0 0 0 -2.6861 1.8163 5.3298 N 0 0 0 0 0 0 -2.1117 1.5176 6.4966 C 0 0 0 0 0 0 -2.0905 0.2032 6.7344 N 0 0 0 0 0 0 -1.5725 -0.4254 7.8831 C 0 0 0 0 0 0 -2.4190 -1.1793 8.7239 C 0 0 0 0 0 0 -1.8927 -1.8132 9.8661 C 0 0 0 0 0 0 -0.5223 -1.6951 10.1699 C 0 0 0 0 0 0 0.3232 -0.9423 9.3317 C 0 0 0 0 0 0 -0.2005 -0.3050 8.1905 C 0 0 0 0 0 0 -2.6261 0.3203 2.1201 H 0 0 0 0 0 0 -2.5923 0.1515 0.3697 H 0 0 0 0 0 0 -2.4786 -1.2838 1.3806 H 0 0 0 0 0 0 -0.6067 1.0726 -0.4886 H 0 0 0 0 0 0 1.8542 1.3370 -0.4865 H 0 0 0 0 0 0 3.2145 0.3131 1.3287 H 0 0 0 0 0 0 2.1364 -0.9603 3.1217 H 0 0 0 0 0 0 -1.5357 -1.6509 3.1735 H 0 0 0 0 0 0 -1.6182 -4.7445 5.6986 H 0 0 0 0 0 0 -1.3885 -4.2839 4.0135 H 0 0 0 0 0 0 0.0036 -4.4606 5.0799 H 0 0 0 0 0 0 -1.7200 2.2606 7.1763 H 0 0 0 0 0 0 -3.4709 -1.2770 8.4951 H 0 0 0 0 0 0 -2.5404 -2.3920 10.5090 H 0 0 0 0 0 0 -0.1183 -2.1843 11.0451 H 0 0 0 0 0 0 1.3762 -0.8576 9.5598 H 0 0 0 0 0 0 0.4597 0.2554 7.5423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03452875 > 11_S_14_9_13_12 > 5.38004 > 0.00015414 > 1 > 11_S_14_9_13_12 > 11_S_14_9_13_12 > ZINC03452875-1847 $$$$ ZINC03452924 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 6.5008 -1.8997 -1.7132 C 0 0 0 0 0 0 7.4256 -2.6844 -0.7864 C 0 0 0 0 0 0 7.2125 -2.6564 0.6178 C 0 0 0 0 0 0 8.0799 -3.3836 1.4684 C 0 0 0 0 0 0 9.1371 -4.1398 0.9332 C 0 0 0 0 0 0 9.3475 -4.1666 -0.4556 C 0 0 0 0 0 0 8.5031 -3.4409 -1.3156 C 0 0 0 0 0 0 8.8312 -3.4946 -3.0124 Cl 0 0 0 0 0 0 6.1526 -1.8506 1.1217 N 0 0 0 0 0 0 5.5012 -1.9036 2.2965 C 0 0 0 0 0 0 5.7462 -2.7053 3.1938 O 0 0 0 0 0 0 4.3759 -0.8873 2.4941 C 0 0 0 0 0 0 3.9597 0.0871 1.0042 S 0 0 0 0 0 0 2.6345 1.0490 1.6622 C 0 0 0 0 0 0 2.2239 1.0342 2.9382 N 0 0 0 0 0 0 1.1506 1.9185 3.0181 N 0 0 0 0 0 0 1.0003 2.3980 1.7823 C 0 0 0 0 0 0 1.8933 1.8930 0.9267 N 0 0 0 0 0 0 1.9986 2.1930 -0.4469 C 0 0 0 0 0 0 3.1729 2.7857 -0.9597 C 0 0 0 0 0 0 3.2678 3.0909 -2.3314 C 0 0 0 0 0 0 2.1897 2.8085 -3.1927 C 0 0 0 0 0 0 1.0153 2.2216 -2.6826 C 0 0 0 0 0 0 0.9177 1.9156 -1.3111 C 0 0 0 0 0 0 6.7617 -0.8416 -1.6944 H 0 0 0 0 0 0 6.5507 -2.2390 -2.7465 H 0 0 0 0 0 0 5.4590 -2.0061 -1.4102 H 0 0 0 0 0 0 7.9599 -3.3688 2.5417 H 0 0 0 0 0 0 9.7910 -4.6929 1.5915 H 0 0 0 0 0 0 10.1646 -4.7418 -0.8659 H 0 0 0 0 0 0 5.7682 -1.1707 0.4821 H 0 0 0 0 0 0 4.6639 -0.2111 3.2997 H 0 0 0 0 0 0 3.4879 -1.4240 2.8305 H 0 0 0 0 0 0 0.2421 3.1180 1.5096 H 0 0 0 0 0 0 4.0039 3.0077 -0.3051 H 0 0 0 0 0 0 4.1679 3.5428 -2.7231 H 0 0 0 0 0 0 2.2635 3.0428 -4.2455 H 0 0 0 0 0 0 0.1889 2.0051 -3.3446 H 0 0 0 0 0 0 0.0140 1.4614 -0.9299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03452924 > 8.80864 > 8.57839e-05 > 1 > ZINC03452924-1848 $$$$ ZINC03452927 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 10.7759 -4.6351 -0.6681 C 0 0 0 0 0 0 9.5795 -3.8979 -0.0939 C 0 0 0 0 0 0 9.3373 -3.9476 1.2939 C 0 0 0 0 0 0 8.2355 -3.2749 1.8537 C 0 0 0 0 0 0 7.3525 -2.5420 1.0268 C 0 0 0 0 0 0 7.6025 -2.4890 -0.3608 C 0 0 0 0 0 0 8.7057 -3.1617 -0.9274 C 0 0 0 0 0 0 8.9370 -3.0848 -2.4261 C 0 0 0 0 0 0 6.2228 -1.8237 1.5059 N 0 0 0 0 0 0 5.6326 -1.8265 2.7143 C 0 0 0 0 0 0 5.9972 -2.5055 3.6704 O 0 0 0 0 0 0 4.4132 -0.9183 2.8791 C 0 0 0 0 0 0 3.9972 0.0859 1.4094 S 0 0 0 0 0 0 2.5898 0.9400 2.0458 C 0 0 0 0 0 0 2.0652 0.7689 3.2677 N 0 0 0 0 0 0 0.9619 1.6153 3.3468 N 0 0 0 0 0 0 0.9090 2.2310 2.1646 C 0 0 0 0 0 0 1.8908 1.8470 1.3441 N 0 0 0 0 0 0 2.1090 2.3076 0.0293 C 0 0 0 0 0 0 3.3113 2.9676 -0.3057 C 0 0 0 0 0 0 3.5172 3.4353 -1.6182 C 0 0 0 0 0 0 2.5222 3.2488 -2.5975 C 0 0 0 0 0 0 1.3199 2.5948 -2.2646 C 0 0 0 0 0 0 1.1114 2.1261 -0.9527 C 0 0 0 0 0 0 11.4522 -3.9384 -1.1635 H 0 0 0 0 0 0 11.3384 -5.1491 0.1117 H 0 0 0 0 0 0 10.4522 -5.3819 -1.3931 H 0 0 0 0 0 0 9.9971 -4.5028 1.9445 H 0 0 0 0 0 0 8.0958 -3.3349 2.9221 H 0 0 0 0 0 0 6.9387 -1.9289 -1.0029 H 0 0 0 0 0 0 9.9082 -2.6381 -2.6397 H 0 0 0 0 0 0 8.9081 -4.0811 -2.8677 H 0 0 0 0 0 0 8.1754 -2.4795 -2.9181 H 0 0 0 0 0 0 5.7594 -1.2269 0.8366 H 0 0 0 0 0 0 4.5947 -0.2560 3.7264 H 0 0 0 0 0 0 3.5585 -1.5431 3.1410 H 0 0 0 0 0 0 0.1565 2.9619 1.9059 H 0 0 0 0 0 0 4.0792 3.1167 0.4402 H 0 0 0 0 0 0 4.4390 3.9381 -1.8735 H 0 0 0 0 0 0 2.6813 3.6078 -3.6046 H 0 0 0 0 0 0 0.5574 2.4517 -3.0169 H 0 0 0 0 0 0 0.1873 1.6219 -0.7081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03452927 > 6.74341 > 7.54506e-05 > 1 > ZINC03452927-1849 $$$$ ZINC03452949 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 8.8426 -3.0975 -2.5775 C 0 0 0 0 0 0 8.5646 -3.2586 -1.0946 C 0 0 0 0 0 0 7.4752 -2.5831 -0.5047 C 0 0 0 0 0 0 7.1957 -2.7246 0.8718 C 0 0 0 0 0 0 8.0349 -3.5457 1.6628 C 0 0 0 0 0 0 9.1223 -4.2204 1.0764 C 0 0 0 0 0 0 9.3895 -4.0817 -0.2974 C 0 0 0 0 0 0 10.8708 -5.0093 -1.0554 Br 0 0 0 0 0 0 6.0865 -1.9980 1.3831 N 0 0 0 0 0 0 5.4437 -2.1051 2.5596 C 0 0 0 0 0 0 5.7315 -2.9112 3.4400 O 0 0 0 0 0 0 4.2672 -1.1542 2.7844 C 0 0 0 0 0 0 3.9439 0.0056 1.4090 S 0 0 0 0 0 0 2.5556 0.8595 2.0869 C 0 0 0 0 0 0 1.9980 0.6089 3.2800 N 0 0 0 0 0 0 0.9261 1.4890 3.4083 N 0 0 0 0 0 0 0.9231 2.2022 2.2810 C 0 0 0 0 0 0 1.9077 1.8486 1.4503 N 0 0 0 0 0 0 2.1731 2.4070 0.1831 C 0 0 0 0 0 0 3.4038 3.0510 -0.0695 C 0 0 0 0 0 0 3.6573 3.6166 -1.3343 C 0 0 0 0 0 0 2.6818 3.5437 -2.3477 C 0 0 0 0 0 0 1.4514 2.9057 -2.0966 C 0 0 0 0 0 0 1.1952 2.3394 -0.8326 C 0 0 0 0 0 0 9.8386 -2.6813 -2.7325 H 0 0 0 0 0 0 8.7946 -4.0651 -3.0782 H 0 0 0 0 0 0 8.1206 -2.4342 -3.0537 H 0 0 0 0 0 0 6.8469 -1.9550 -1.1193 H 0 0 0 0 0 0 7.8723 -3.6718 2.7224 H 0 0 0 0 0 0 9.7573 -4.8471 1.6848 H 0 0 0 0 0 0 5.6782 -1.3093 0.7674 H 0 0 0 0 0 0 4.4578 -0.5863 3.6958 H 0 0 0 0 0 0 3.3752 -1.7553 2.9647 H 0 0 0 0 0 0 0.2048 2.9813 2.0698 H 0 0 0 0 0 0 4.1568 3.1136 0.7034 H 0 0 0 0 0 0 4.6004 4.1078 -1.5268 H 0 0 0 0 0 0 2.8772 3.9781 -3.3181 H 0 0 0 0 0 0 0.7037 2.8502 -2.8750 H 0 0 0 0 0 0 0.2495 1.8486 -0.6508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03452949 > 6.28614 > 0.000137216 > 1 > ZINC03452949-1850 $$$$ ZINC03452987 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 11.0878 -3.8131 -1.0254 C 0 0 0 0 0 0 9.7200 -3.3322 -0.5858 C 0 0 0 0 0 0 8.9225 -4.1364 0.2519 C 0 0 0 0 0 0 7.6496 -3.6937 0.6605 C 0 0 0 0 0 0 7.1584 -2.4347 0.2361 C 0 0 0 0 0 0 7.9605 -1.6362 -0.6113 C 0 0 0 0 0 0 9.2327 -2.0826 -1.0177 C 0 0 0 0 0 0 7.3941 -0.0974 -1.1633 Cl 0 0 0 0 0 0 5.8841 -1.9149 0.5945 N 0 0 0 0 0 0 4.9744 -2.3496 1.4819 C 0 0 0 0 0 0 5.1031 -3.3541 2.1762 O 0 0 0 0 0 0 3.7022 -1.5122 1.6211 C 0 0 0 0 0 0 3.6496 -0.0198 0.5681 S 0 0 0 0 0 0 2.0785 0.6159 1.0586 C 0 0 0 0 0 0 1.2627 0.0536 1.9620 N 0 0 0 0 0 0 0.1310 0.8626 2.0306 N 0 0 0 0 0 0 0.3550 1.8501 1.1622 C 0 0 0 0 0 0 1.5375 1.7358 0.5513 N 0 0 0 0 0 0 2.0646 2.6126 -0.4201 C 0 0 0 0 0 0 3.2922 3.2736 -0.1967 C 0 0 0 0 0 0 3.8066 4.1545 -1.1678 C 0 0 0 0 0 0 3.0945 4.3819 -2.3615 C 0 0 0 0 0 0 1.8669 3.7285 -2.5846 C 0 0 0 0 0 0 1.3507 2.8463 -1.6154 C 0 0 0 0 0 0 11.5496 -4.4297 -0.2534 H 0 0 0 0 0 0 11.0035 -4.4084 -1.9350 H 0 0 0 0 0 0 11.7532 -2.9726 -1.2252 H 0 0 0 0 0 0 9.2803 -5.1000 0.5862 H 0 0 0 0 0 0 7.0696 -4.3444 1.2966 H 0 0 0 0 0 0 9.8311 -1.4581 -1.6647 H 0 0 0 0 0 0 5.6296 -1.0511 0.1327 H 0 0 0 0 0 0 3.6028 -1.2175 2.6664 H 0 0 0 0 0 0 2.8476 -2.1477 1.3864 H 0 0 0 0 0 0 -0.3441 2.6535 0.9795 H 0 0 0 0 0 0 3.8456 3.1062 0.7165 H 0 0 0 0 0 0 4.7490 4.6550 -0.9970 H 0 0 0 0 0 0 3.4912 5.0570 -3.1067 H 0 0 0 0 0 0 1.3222 3.9025 -3.5016 H 0 0 0 0 0 0 0.4107 2.3456 -1.7990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03452987 > 4.49362 > 0.00010557 > 1 > ZINC03452987-1851 $$$$ ZINC03453002 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.5052 0.0311 0.5988 C 0 0 0 0 0 0 2.1354 0.3110 0.0163 C 0 0 0 0 0 0 1.9917 0.5757 -1.3586 C 0 0 0 0 0 0 0.7200 0.8394 -1.9000 C 0 0 0 0 0 0 -0.4273 0.8494 -1.0703 C 0 0 0 0 0 0 -0.2798 0.5767 0.3129 C 0 0 0 0 0 0 0.9988 0.3127 0.8476 C 0 0 0 0 0 0 -1.4834 0.5690 1.2414 C 0 0 0 0 0 0 -1.7406 1.0937 -1.5589 N 0 0 0 0 0 0 -2.1651 1.5923 -2.7328 C 0 0 0 0 0 0 -1.4314 1.9424 -3.6533 O 0 0 0 0 0 0 -3.6790 1.7306 -2.9009 C 0 0 0 0 0 0 -4.6597 1.2508 -1.4340 S 0 0 0 0 0 0 -6.2768 1.5774 -2.0607 C 0 0 0 0 0 0 -6.5560 2.0329 -3.2902 N 0 0 0 0 0 0 -7.9409 2.1682 -3.3567 N 0 0 0 0 0 0 -8.3872 1.7819 -2.1604 C 0 0 0 0 0 0 -7.3989 1.4090 -1.3426 N 0 0 0 0 0 0 -7.5384 0.9535 -0.0155 C 0 0 0 0 0 0 -7.1149 -0.3452 0.3415 C 0 0 0 0 0 0 -7.2664 -0.7972 1.6668 C 0 0 0 0 0 0 -7.8442 0.0446 2.6371 C 0 0 0 0 0 0 -8.2717 1.3390 2.2824 C 0 0 0 0 0 0 -8.1214 1.7934 0.9576 C 0 0 0 0 0 0 4.1627 -0.4154 -0.1478 H 0 0 0 0 0 0 3.9612 0.9577 0.9479 H 0 0 0 0 0 0 3.4368 -0.6581 1.4409 H 0 0 0 0 0 0 2.8545 0.5771 -2.0087 H 0 0 0 0 0 0 0.6533 1.0257 -2.9607 H 0 0 0 0 0 0 1.1117 0.1105 1.9029 H 0 0 0 0 0 0 -2.1896 -0.2070 0.9450 H 0 0 0 0 0 0 -1.1891 0.3760 2.2732 H 0 0 0 0 0 0 -1.9915 1.5335 1.2157 H 0 0 0 0 0 0 -2.4903 0.9066 -0.9102 H 0 0 0 0 0 0 -3.8986 2.7681 -3.1557 H 0 0 0 0 0 0 -3.9839 1.1219 -3.7528 H 0 0 0 0 0 0 -9.4331 1.7693 -1.8894 H 0 0 0 0 0 0 -6.6726 -0.9983 -0.3976 H 0 0 0 0 0 0 -6.9402 -1.7908 1.9389 H 0 0 0 0 0 0 -7.9600 -0.3031 3.6541 H 0 0 0 0 0 0 -8.7145 1.9841 3.0278 H 0 0 0 0 0 0 -8.4487 2.7898 0.6961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03453002 > 4.0301 > 7.69522e-05 > 1 > ZINC03453002-1852 $$$$ ZINC03453399 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.5727 4.8494 -1.1011 C 0 0 0 0 0 0 2.2482 4.1459 -0.8550 C 0 0 0 0 0 0 1.9087 3.0284 -1.6468 C 0 0 0 0 0 0 0.6868 2.3596 -1.4474 C 0 0 0 0 0 0 -0.2014 2.8020 -0.4521 C 0 0 0 0 0 0 0.1291 3.9156 0.3419 C 0 0 0 0 0 0 1.3511 4.6040 0.1426 C 0 0 0 0 0 0 1.7405 5.7180 0.9366 N 0 0 0 0 0 0 0.9714 6.6206 1.5709 C 0 0 0 0 0 0 -0.2571 6.5891 1.5946 O 0 0 0 0 0 0 1.7057 7.7550 2.3047 C 0 0 0 0 0 0 2.3284 8.6481 1.3796 O 0 0 0 0 0 0 3.5085 8.3412 0.8064 C 0 0 0 0 0 0 4.1639 7.3290 1.0686 O 0 0 0 0 0 0 3.9345 9.3598 -0.2641 C 0 0 2 0 0 0 3.0495 9.2216 -1.4952 C 0 0 0 0 0 0 1.7635 9.8036 -1.5371 C 0 0 0 0 0 0 0.9509 9.6376 -2.6750 C 0 0 0 0 0 0 1.4224 8.8956 -3.7749 C 0 0 0 0 0 0 2.7089 8.3239 -3.7399 C 0 0 0 0 0 0 3.5279 8.4891 -2.6064 C 0 0 0 0 0 0 4.7806 7.9233 -2.5988 O 0 0 0 0 0 0 5.7481 8.4828 -1.7985 C 0 0 0 0 0 0 5.4033 9.2120 -0.6371 C 0 0 0 0 0 0 6.4152 9.7915 0.1586 C 0 0 0 0 0 0 7.7686 9.6319 -0.1971 C 0 0 0 0 0 0 8.1126 8.8959 -1.3475 C 0 0 0 0 0 0 7.1034 8.3229 -2.1458 C 0 0 0 0 0 0 -1.3713 2.1499 -0.2545 F 0 0 0 0 0 0 3.4062 5.9018 -1.3292 H 0 0 0 0 0 0 4.2151 4.7821 -0.2227 H 0 0 0 0 0 0 4.1101 4.4120 -1.9426 H 0 0 0 0 0 0 2.5831 2.6768 -2.4139 H 0 0 0 0 0 0 0.4275 1.5042 -2.0534 H 0 0 0 0 0 0 -0.5709 4.2195 1.1052 H 0 0 0 0 0 0 2.7303 5.9356 0.9361 H 0 0 0 0 0 0 0.9820 8.3231 2.8900 H 0 0 0 0 0 0 2.4218 7.3424 3.0178 H 0 0 0 0 0 0 3.7912 10.3599 0.1447 H 0 0 0 0 0 0 1.3901 10.3657 -0.6931 H 0 0 0 0 0 0 -0.0371 10.0750 -2.7024 H 0 0 0 0 0 0 0.7977 8.7651 -4.6467 H 0 0 0 0 0 0 3.0719 7.7580 -4.5853 H 0 0 0 0 0 0 6.1588 10.3520 1.0458 H 0 0 0 0 0 0 8.5440 10.0716 0.4139 H 0 0 0 0 0 0 9.1506 8.7717 -1.6200 H 0 0 0 0 0 0 7.3667 7.7624 -3.0307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03453399 > 15_ANS_13_16_24_39 > 5.85255 > 0.000130057 > 1 > 15_ANS_13_16_24_39 > 15_ANS_13_16_24_39 > ZINC03453399-1853 $$$$ ZINC03455868 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 7.3762 -7.1375 1.4252 C 0 0 0 0 0 0 6.0376 -7.5275 1.6136 C 0 0 0 0 0 0 4.9923 -6.7097 1.1415 C 0 0 0 0 0 0 5.2650 -5.4924 0.4767 C 0 0 0 0 0 0 6.6150 -5.1145 0.2961 C 0 0 0 0 0 0 7.6644 -5.9289 0.7651 C 0 0 0 0 0 0 4.1682 -4.6376 -0.0165 C 0 0 0 0 0 0 4.2176 -3.2349 0.1349 C 0 0 0 0 0 0 3.1711 -2.4176 -0.3353 C 0 0 0 0 0 0 2.0440 -2.9826 -0.9724 C 0 0 0 0 0 0 1.9926 -4.3853 -1.1260 C 0 0 0 0 0 0 3.0403 -5.1998 -0.6531 C 0 0 0 0 0 0 0.9498 -2.1337 -1.4713 C 0 0 0 0 0 0 -0.1196 -2.4986 -2.2587 C 0 0 0 0 0 0 -1.1896 -1.1698 -2.6169 S 0 0 0 0 0 0 -0.1340 -0.1328 -1.6681 C 0 0 0 0 0 0 0.9158 -0.7683 -1.1489 N 0 0 0 0 0 0 -0.2822 1.2437 -1.4154 N 0 0 0 0 0 0 -1.2548 2.0689 -1.8198 C 0 0 0 0 0 0 -2.2184 1.7382 -2.5088 O 0 0 0 0 0 0 -1.1045 3.5256 -1.3604 C 0 0 1 0 0 0 -0.8650 4.1466 -2.2250 H 0 0 0 0 0 0 -2.3433 4.0856 -0.6395 C 0 0 0 0 0 0 -1.8065 4.5831 0.6945 C 0 0 0 0 0 0 -0.3152 4.7383 0.4286 C 0 0 0 0 0 0 -0.0397 3.6295 -0.4103 O 0 0 0 0 0 0 8.1797 -7.7633 1.7863 H 0 0 0 0 0 0 5.8110 -8.4532 2.1224 H 0 0 0 0 0 0 3.9696 -7.0181 1.3023 H 0 0 0 0 0 0 6.8525 -4.1939 -0.2167 H 0 0 0 0 0 0 8.6906 -5.6258 0.6159 H 0 0 0 0 0 0 5.0626 -2.7750 0.6260 H 0 0 0 0 0 0 3.2403 -1.3478 -0.2022 H 0 0 0 0 0 0 1.1470 -4.8528 -1.6059 H 0 0 0 0 0 0 2.9786 -6.2694 -0.7907 H 0 0 0 0 0 0 -0.3461 -3.4734 -2.6586 H 0 0 0 0 0 0 0.4210 1.6830 -0.8392 H 0 0 0 0 0 0 -2.7682 4.9053 -1.2196 H 0 0 0 0 0 0 -3.1320 3.3446 -0.4967 H 0 0 0 0 0 0 -2.2772 5.5083 1.0285 H 0 0 0 0 0 0 -1.9643 3.8256 1.4635 H 0 0 0 0 0 0 -0.1031 5.6683 -0.1019 H 0 0 0 0 0 0 0.2820 4.7147 1.3407 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03455868 > 21_R_26_19_23_22 > 4.70237 > 0.00010928 > 1 > 21_R_26_19_23_22 > 21_R_26_19_23_22 > ZINC03455868-1854 $$$$ ZINC03466203 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.4760 1.7323 3.5607 C 0 0 0 0 0 0 -3.0009 0.3708 3.0346 C 0 0 0 0 0 0 -3.1837 0.2498 1.5932 N 0 0 0 0 0 0 -4.3042 -0.0357 0.8897 C 0 0 0 0 0 0 -4.1038 -0.0126 -0.4325 N 0 0 0 0 0 0 -2.7732 0.2773 -0.6140 N 0 0 0 0 0 0 -2.2781 0.4348 0.6114 C 0 0 0 0 0 0 -0.5998 0.8611 0.9321 S 0 0 0 0 0 0 -0.4672 2.3202 -0.1651 C 0 0 1 0 0 0 -0.9200 2.0659 -1.1239 H 0 0 0 0 0 0 -1.2386 3.5143 0.4302 C 0 0 0 0 0 0 0.9876 2.6904 -0.5027 C 0 0 0 0 0 0 1.2560 3.8338 -0.8671 O 0 0 0 0 0 0 1.8943 1.7067 -0.3689 N 0 0 0 0 0 0 3.2966 1.7151 -0.5993 C 0 0 0 0 0 0 4.0453 0.6515 -0.0506 C 0 0 0 0 0 0 5.4380 0.5792 -0.2476 C 0 0 0 0 0 0 6.0952 1.5682 -1.0028 C 0 0 0 0 0 0 5.3564 2.6267 -1.5633 C 0 0 0 0 0 0 3.9636 2.7006 -1.3672 C 0 0 0 0 0 0 -5.6241 -0.2799 1.4663 C 0 0 0 0 0 0 -5.9941 -1.1012 2.5022 C 0 0 0 0 0 0 -7.3934 -1.0575 2.7777 C 0 0 0 0 0 0 -8.0722 -0.2065 1.9452 C 0 0 0 0 0 0 -7.0039 0.5548 0.7967 S 0 0 0 0 0 0 -4.5370 1.8883 3.3613 H 0 0 0 0 0 0 -3.3284 1.8054 4.6385 H 0 0 0 0 0 0 -2.9240 2.5501 3.0958 H 0 0 0 0 0 0 -3.5337 -0.4363 3.5329 H 0 0 0 0 0 0 -1.9492 0.2232 3.2798 H 0 0 0 0 0 0 -0.8234 3.8116 1.3935 H 0 0 0 0 0 0 -1.1977 4.3828 -0.2288 H 0 0 0 0 0 0 -2.2920 3.2766 0.5753 H 0 0 0 0 0 0 1.5082 0.8555 0.0122 H 0 0 0 0 0 0 3.5589 -0.1173 0.5319 H 0 0 0 0 0 0 6.0025 -0.2362 0.1808 H 0 0 0 0 0 0 7.1637 1.5140 -1.1551 H 0 0 0 0 0 0 5.8560 3.3851 -2.1485 H 0 0 0 0 0 0 3.4284 3.5201 -1.8228 H 0 0 0 0 0 0 -5.3214 -1.7351 3.0599 H 0 0 0 0 0 0 -7.8462 -1.6477 3.5620 H 0 0 0 0 0 0 -9.1302 0.0156 1.9247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 M END > ZINC03466203 > 9_S_8_12_11_10 > 8.73875 > 0.000119198 > 1 > 9_S_8_12_11_10 > 9_S_8_12_11_10 > ZINC03466203-1855 $$$$ ZINC03466207 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 10.1567 0.1368 2.6753 C 0 0 0 0 0 0 10.0831 0.2886 1.1495 C 0 0 0 0 0 0 9.7005 -0.9564 0.4929 N 0 0 0 0 0 0 10.4475 -2.0576 0.2437 C 0 0 0 0 0 0 9.7484 -3.0336 -0.3444 N 0 0 0 0 0 0 8.4772 -2.5437 -0.5163 N 0 0 0 0 0 0 8.4984 -1.3136 -0.0061 C 0 0 0 0 0 0 7.0920 -0.2475 0.0598 S 0 0 0 0 0 0 6.1916 -0.7993 -1.4391 C 0 0 2 0 0 0 6.1688 -1.8893 -1.4444 H 0 0 0 0 0 0 6.9142 -0.3197 -2.7130 C 0 0 0 0 0 0 4.7100 -0.3831 -1.4422 C 0 0 0 0 0 0 4.0788 -0.3927 -2.4974 O 0 0 0 0 0 0 4.1917 -0.0228 -0.2550 N 0 0 0 0 0 0 2.8786 0.4041 0.0816 C 0 0 0 0 0 0 1.7464 0.1978 -0.7438 C 0 0 0 0 0 0 0.4743 0.6374 -0.3285 C 0 0 0 0 0 0 0.3178 1.2796 0.9139 C 0 0 0 0 0 0 1.4364 1.4790 1.7442 C 0 0 0 0 0 0 2.7091 1.0400 1.3305 C 0 0 0 0 0 0 11.8494 -2.2306 0.6173 C 0 0 0 0 0 0 12.9178 -1.3860 0.4442 C 0 0 0 0 0 0 14.1386 -1.9158 0.9587 C 0 0 0 0 0 0 13.9856 -3.1596 1.5136 C 0 0 0 0 0 0 12.3347 -3.7102 1.4079 S 0 0 0 0 0 0 10.8975 -0.6087 2.9674 H 0 0 0 0 0 0 10.4348 1.0798 3.1466 H 0 0 0 0 0 0 9.1945 -0.1683 3.0885 H 0 0 0 0 0 0 11.0403 0.6211 0.7532 H 0 0 0 0 0 0 9.3718 1.0719 0.8886 H 0 0 0 0 0 0 6.4097 -0.6736 -3.6133 H 0 0 0 0 0 0 6.9494 0.7689 -2.7612 H 0 0 0 0 0 0 7.9370 -0.6928 -2.7564 H 0 0 0 0 0 0 4.8735 -0.0056 0.4891 H 0 0 0 0 0 0 1.8256 -0.3016 -1.6977 H 0 0 0 0 0 0 -0.3825 0.4775 -0.9668 H 0 0 0 0 0 0 -0.6594 1.6157 1.2298 H 0 0 0 0 0 0 1.3182 1.9690 2.6997 H 0 0 0 0 0 0 3.5555 1.2022 1.9818 H 0 0 0 0 0 0 12.8728 -0.4217 -0.0387 H 0 0 0 0 0 0 15.0731 -1.3757 0.8991 H 0 0 0 0 0 0 14.7353 -3.7921 1.9683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 M END > ZINC03466207 > 9_R_8_12_11_10 > 8.93029 > 0.000120304 > 1 > 9_R_8_12_11_10 > 9_R_8_12_11_10 > ZINC03466207-1856 $$$$ ZINC03467318 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 4.2346 17.0705 2.4039 C 0 0 0 0 0 0 3.7559 15.8987 1.5755 C 0 0 0 0 0 0 3.4048 16.0913 0.2107 C 0 0 0 0 0 0 2.9683 15.0312 -0.5501 C 0 0 0 0 0 0 2.8886 13.8152 0.0473 N 0 0 0 0 0 0 3.2427 13.6549 1.3997 C 0 0 0 0 0 0 3.6679 14.6938 2.1357 N 0 0 0 0 0 0 3.0768 12.3784 1.7387 N 0 0 0 0 0 0 2.6334 11.8539 0.5710 C 0 0 0 0 0 0 2.4912 12.6293 -0.4875 N 0 0 0 0 0 0 2.2478 10.1462 0.4501 S 0 0 0 0 0 0 2.5634 9.4836 2.1191 C 0 0 0 0 0 0 2.2966 7.9873 2.2771 C 0 0 0 0 0 0 2.3962 7.4813 3.3921 O 0 0 0 0 0 0 1.9583 7.3183 1.1607 N 0 0 0 0 0 0 1.6464 5.9446 0.9667 C 0 0 0 0 0 0 1.9028 4.9331 1.9240 C 0 0 0 0 0 0 1.5750 3.5916 1.6485 C 0 0 0 0 0 0 0.9932 3.2415 0.4144 C 0 0 0 0 0 0 0.6636 1.8990 0.1360 C 0 0 0 0 0 0 0.0839 1.5564 -1.1012 C 0 0 0 0 0 0 -0.1676 2.5542 -2.0629 C 0 0 0 0 0 0 0.1600 3.8967 -1.7893 C 0 0 0 0 0 0 0.7404 4.2452 -0.5517 C 0 0 0 0 0 0 1.0704 5.5871 -0.2717 C 0 0 0 0 0 0 2.5769 15.1601 -2.0101 C 0 0 0 0 0 0 3.4677 17.8437 2.4478 H 0 0 0 0 0 0 4.4627 16.7604 3.4246 H 0 0 0 0 0 0 5.1377 17.4993 1.9698 H 0 0 0 0 0 0 3.4814 17.0798 -0.2334 H 0 0 0 0 0 0 1.9447 10.0252 2.8351 H 0 0 0 0 0 0 3.6015 9.6813 2.3871 H 0 0 0 0 0 0 1.8831 7.9152 0.3490 H 0 0 0 0 0 0 2.3565 5.1570 2.8773 H 0 0 0 0 0 0 1.7760 2.8345 2.3919 H 0 0 0 0 0 0 0.8536 1.1281 0.8686 H 0 0 0 0 0 0 -0.1679 0.5271 -1.3119 H 0 0 0 0 0 0 -0.6124 2.2899 -3.0113 H 0 0 0 0 0 0 -0.0370 4.6550 -2.5329 H 0 0 0 0 0 0 0.8738 6.3457 -1.0149 H 0 0 0 0 0 0 1.5387 14.8565 -2.1488 H 0 0 0 0 0 0 2.6861 16.1842 -2.3659 H 0 0 0 0 0 0 3.2032 14.5135 -2.6254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03467318 > -37.0985 > 8.37698e-05 > 1 > ZINC03467318-1857 $$$$ ZINC03467749 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.5519 -1.0046 -0.1242 C 0 0 0 0 0 0 -2.3067 -0.4362 0.2541 O 0 0 0 0 0 0 -2.1213 0.9256 0.1187 C 0 0 0 0 0 0 -3.0631 1.7555 -0.5443 C 0 0 0 0 0 0 -2.8366 3.1369 -0.6942 C 0 0 0 0 0 0 -3.7820 3.9480 -1.3565 C 0 0 0 0 0 0 -3.5494 5.3297 -1.5009 C 0 0 0 0 0 0 -2.3722 5.9043 -0.9838 C 0 0 0 0 0 0 -1.4256 5.0976 -0.3226 C 0 0 0 0 0 0 -1.6550 3.7135 -0.1781 C 0 0 0 0 0 0 -0.7143 2.9009 0.4802 C 0 0 0 0 0 0 -0.9307 1.5090 0.6364 C 0 0 0 0 0 0 0.1003 0.6924 1.3515 C 0 0 0 0 0 0 -0.1187 -0.3600 1.9509 O 0 0 0 0 0 0 1.3266 1.2394 1.2644 O 0 0 0 0 0 0 2.4328 0.5991 1.8944 C 0 0 0 0 0 0 3.7224 1.3588 1.5727 C 0 0 0 0 0 0 4.7284 1.1407 2.2422 O 0 0 0 0 0 0 3.6639 2.2202 0.5401 N 0 0 0 0 0 0 4.6637 3.0689 -0.0119 C 0 0 0 0 0 0 4.3559 3.7067 -1.2338 C 0 0 0 0 0 0 5.2845 4.5717 -1.8449 C 0 0 0 0 0 0 6.5302 4.8113 -1.2353 C 0 0 0 0 0 0 6.8455 4.1881 -0.0145 C 0 0 0 0 0 0 5.9185 3.3223 0.5974 C 0 0 0 0 0 0 8.0414 4.4262 0.5729 F 0 0 0 0 0 0 -4.3829 -0.5399 0.4083 H 0 0 0 0 0 0 -3.7167 -0.9236 -1.1993 H 0 0 0 0 0 0 -3.5520 -2.0648 0.1285 H 0 0 0 0 0 0 -3.9727 1.3482 -0.9566 H 0 0 0 0 0 0 -4.6889 3.5169 -1.7549 H 0 0 0 0 0 0 -4.2756 5.9492 -2.0073 H 0 0 0 0 0 0 -2.1959 6.9648 -1.0930 H 0 0 0 0 0 0 -0.5267 5.5480 0.0725 H 0 0 0 0 0 0 0.1750 3.3636 0.8822 H 0 0 0 0 0 0 2.2910 0.5725 2.9763 H 0 0 0 0 0 0 2.5381 -0.4296 1.5447 H 0 0 0 0 0 0 2.7602 2.2399 0.0913 H 0 0 0 0 0 0 3.4051 3.5358 -1.7186 H 0 0 0 0 0 0 5.0422 5.0520 -2.7818 H 0 0 0 0 0 0 7.2471 5.4738 -1.6980 H 0 0 0 0 0 0 6.1999 2.8734 1.5372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC03467749 > 13.1824 > 0.000128768 > 1 > ZINC03467749-1858 $$$$ ZINC03467752 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.5440 6.6397 -0.1119 C 0 0 0 0 0 0 -4.5286 5.7423 0.3129 O 0 0 0 0 0 0 -3.2051 6.1002 0.1476 C 0 0 0 0 0 0 -2.8171 7.2441 -0.5980 C 0 0 0 0 0 0 -1.4589 7.5694 -0.7763 C 0 0 0 0 0 0 -1.0892 8.7092 -1.5210 C 0 0 0 0 0 0 0.2716 9.0297 -1.6931 C 0 0 0 0 0 0 1.2661 8.2129 -1.1213 C 0 0 0 0 0 0 0.9011 7.0736 -0.3778 C 0 0 0 0 0 0 -0.4606 6.7489 -0.2057 C 0 0 0 0 0 0 -0.8334 5.6122 0.5344 C 0 0 0 0 0 0 -2.1971 5.2744 0.7192 C 0 0 0 0 0 0 -2.5373 4.0575 1.5204 C 0 0 0 0 0 0 -3.5769 3.8961 2.1586 O 0 0 0 0 0 0 -1.5650 3.1291 1.4611 O 0 0 0 0 0 0 -1.7132 1.9029 2.1723 C 0 0 0 0 0 0 -0.5425 0.9740 1.8461 C 0 0 0 0 0 0 -0.2991 0.0382 2.6038 O 0 0 0 0 0 0 0.1358 1.2650 0.7207 N 0 0 0 0 0 0 1.2515 0.6247 0.1340 C 0 0 0 0 0 0 1.7357 1.2288 -1.0459 C 0 0 0 0 0 0 2.8437 0.6667 -1.7078 C 0 0 0 0 0 0 3.4409 -0.4856 -1.1737 C 0 0 0 0 0 0 2.8974 -1.0251 0.0042 C 0 0 0 0 0 0 1.8359 -0.4840 0.6348 N 0 0 0 0 0 0 4.8016 -1.2140 -1.9447 Cl 0 0 0 0 0 0 -5.4368 7.6181 0.3586 H 0 0 0 0 0 0 -5.5457 6.7549 -1.1964 H 0 0 0 0 0 0 -6.5165 6.2413 0.1770 H 0 0 0 0 0 0 -3.5521 7.8889 -1.0534 H 0 0 0 0 0 0 -1.8448 9.3433 -1.9616 H 0 0 0 0 0 0 0.5521 9.9042 -2.2624 H 0 0 0 0 0 0 2.3096 8.4616 -1.2515 H 0 0 0 0 0 0 1.6714 6.4550 0.0591 H 0 0 0 0 0 0 -0.0568 5.0065 0.9778 H 0 0 0 0 0 0 -2.6424 1.4006 1.8967 H 0 0 0 0 0 0 -1.7393 2.0890 3.2476 H 0 0 0 0 0 0 -0.2109 2.0815 0.2443 H 0 0 0 0 0 0 1.2739 2.1152 -1.4551 H 0 0 0 0 0 0 3.2296 1.1135 -2.6122 H 0 0 0 0 0 0 3.3226 -1.9110 0.4524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC03467752 > -19.6262 > 9.58203e-05 > 1 > ZINC03467752-1859 $$$$ ZINC03472498 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.3080 11.1048 3.0098 C 0 0 0 0 0 0 3.0126 9.7184 2.9235 O 0 0 0 0 0 0 2.3047 9.2649 1.8310 C 0 0 0 0 0 0 2.0340 7.8885 1.7808 C 0 0 0 0 0 0 1.3111 7.3256 0.7144 C 0 0 0 0 0 0 0.8657 8.1460 -0.3550 C 0 0 0 0 0 0 1.1256 9.5454 -0.3222 C 0 0 0 0 0 0 1.8421 10.0874 0.7772 C 0 0 0 0 0 0 0.6789 10.3312 -1.3671 O 0 0 0 0 0 0 0.9236 11.7297 -1.3477 C 0 0 0 0 0 0 0.1428 7.4878 -1.4876 C 0 0 0 0 0 0 -0.3601 8.0658 -2.4550 O 0 0 0 0 0 0 0.0564 5.9605 -1.4173 C 0 0 2 0 0 0 -0.9127 5.7029 -1.8436 H 0 0 0 0 0 0 0.0079 5.4505 0.0521 C 0 0 2 0 0 0 1.1006 5.9636 0.7571 O 0 0 0 0 0 0 0.1147 3.9228 0.1068 C 0 0 0 0 0 0 1.3113 3.2678 0.4861 C 0 0 0 0 0 0 1.3847 1.8615 0.5126 C 0 0 0 0 0 0 0.2632 1.0897 0.1577 C 0 0 0 0 0 0 -0.9307 1.7262 -0.2277 C 0 0 0 0 0 0 -1.0018 3.1325 -0.2545 C 0 0 0 0 0 0 -1.2017 5.8370 0.6681 O 0 0 0 0 0 0 1.0952 5.2767 -2.3151 C 0 0 0 0 0 0 2.4833 5.4153 -2.0767 C 0 0 0 0 0 0 3.4175 4.7703 -2.9093 C 0 0 0 0 0 0 2.9748 3.9819 -3.9879 C 0 0 0 0 0 0 1.5963 3.8395 -4.2333 C 0 0 0 0 0 0 0.6611 4.4842 -3.4013 C 0 0 0 0 0 0 3.8692 11.2963 3.9243 H 0 0 0 0 0 0 3.9230 11.4345 2.1713 H 0 0 0 0 0 0 2.3979 11.7047 3.0505 H 0 0 0 0 0 0 2.3824 7.2528 2.5818 H 0 0 0 0 0 0 2.0460 11.1438 0.8122 H 0 0 0 0 0 0 1.9921 11.9485 -1.3503 H 0 0 0 0 0 0 0.4950 12.1785 -2.2438 H 0 0 0 0 0 0 0.4544 12.2057 -0.4858 H 0 0 0 0 0 0 2.1905 3.8380 0.7487 H 0 0 0 0 0 0 2.3059 1.3754 0.7995 H 0 0 0 0 0 0 0.3212 0.0109 0.1747 H 0 0 0 0 0 0 -1.7912 1.1358 -0.5078 H 0 0 0 0 0 0 -1.9223 3.6084 -0.5617 H 0 0 0 0 0 0 -1.2096 5.4250 1.5193 H 0 0 0 0 0 0 2.8449 6.0122 -1.2522 H 0 0 0 0 0 0 4.4753 4.8800 -2.7197 H 0 0 0 0 0 0 3.6918 3.4869 -4.6265 H 0 0 0 0 0 0 1.2550 3.2346 -5.0608 H 0 0 0 0 0 0 -0.3938 4.3635 -3.6021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03472498 > 13_S_11_15_24_14 > 15_S_16_23_17_13 > 50.0304 > 4.30481e-05 > 1 > 13_S_11_15_24_14 > 15_S_16_23_17_13 > 13_S_11_15_24_14 > 15_S_16_23_17_13 > ZINC03472498-1860 $$$$ ZINC03475656 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.3411 -2.5082 1.5417 C 0 0 0 0 0 0 -0.9992 -2.1528 2.1937 C 0 0 0 0 0 0 0.0407 -1.7322 1.1654 C 0 0 0 0 0 0 0.9849 -2.6251 0.6105 C 0 0 0 0 0 0 1.9245 -2.1031 -0.3301 C 0 0 0 0 0 0 1.8308 -0.7283 -0.6980 C 0 0 0 0 0 0 2.7104 -0.1094 -1.6288 C 0 0 0 0 0 0 2.5783 1.2526 -1.9552 C 0 0 0 0 0 0 1.5690 2.0216 -1.3558 C 0 0 0 0 0 0 0.7012 1.4188 -0.4296 C 0 0 0 0 0 0 0.8167 0.0574 -0.0902 C 0 0 0 0 0 0 -0.0379 -0.4409 0.8173 N 0 0 0 0 0 0 2.9956 -2.9738 -0.8957 C 0 0 0 0 0 0 3.2235 -3.1181 -2.0966 O 0 0 0 0 0 0 3.7022 -3.5710 0.0745 O 0 0 0 0 0 0 4.7615 -4.4603 -0.2622 C 0 0 0 0 0 0 5.3296 -5.0934 1.0116 C 0 0 0 0 0 0 6.2044 -5.9496 0.9129 O 0 0 0 0 0 0 4.8226 -4.6478 2.1763 N 0 0 0 0 0 0 5.1163 -5.0216 3.5154 C 0 0 0 0 0 0 4.5729 -4.2140 4.5384 C 0 0 0 0 0 0 4.8066 -4.5217 5.8928 C 0 0 0 0 0 0 5.5818 -5.6433 6.2373 C 0 0 0 0 0 0 6.1217 -6.4585 5.2268 C 0 0 0 0 0 0 5.8904 -6.1540 3.8709 C 0 0 0 0 0 0 5.8043 -5.9384 7.5388 F 0 0 0 0 0 0 0.9491 -4.1062 1.0002 C 0 0 0 0 0 0 -2.2326 -3.3343 0.8393 H 0 0 0 0 0 0 -3.0772 -2.7959 2.2918 H 0 0 0 0 0 0 -2.7394 -1.6552 0.9910 H 0 0 0 0 0 0 -0.6338 -2.9771 2.8044 H 0 0 0 0 0 0 -1.1504 -1.3278 2.8916 H 0 0 0 0 0 0 3.4993 -0.6569 -2.1214 H 0 0 0 0 0 0 3.2513 1.7069 -2.6704 H 0 0 0 0 0 0 1.4605 3.0681 -1.6028 H 0 0 0 0 0 0 -0.0754 2.0016 0.0404 H 0 0 0 0 0 0 4.4051 -5.2556 -0.9197 H 0 0 0 0 0 0 5.5584 -3.9262 -0.7825 H 0 0 0 0 0 0 4.1421 -3.9116 2.0541 H 0 0 0 0 0 0 3.9751 -3.3473 4.2965 H 0 0 0 0 0 0 4.3931 -3.8996 6.6725 H 0 0 0 0 0 0 6.7137 -7.3211 5.4944 H 0 0 0 0 0 0 6.3155 -6.8105 3.1273 H 0 0 0 0 0 0 -0.0676 -4.4479 1.1914 H 0 0 0 0 0 0 1.3228 -4.7585 0.2114 H 0 0 0 0 0 0 1.5404 -4.2786 1.8998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03475656 > -31.5081 > 0.000126364 > 1 > ZINC03475656-1861 $$$$ ZINC03475682 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.2786 -2.4112 1.6717 C 0 0 0 0 0 0 -0.9117 -2.0396 2.2595 C 0 0 0 0 0 0 0.0959 -1.6787 1.1778 C 0 0 0 0 0 0 1.0158 -2.6057 0.6389 C 0 0 0 0 0 0 1.9364 -2.1369 -0.3472 C 0 0 0 0 0 0 1.8424 -0.7803 -0.7782 C 0 0 0 0 0 0 2.7026 -0.2125 -1.7585 C 0 0 0 0 0 0 2.5700 1.1330 -2.1473 C 0 0 0 0 0 0 1.5799 1.9367 -1.5618 C 0 0 0 0 0 0 0.7320 1.3851 -0.5867 C 0 0 0 0 0 0 0.8486 0.0411 -0.1840 C 0 0 0 0 0 0 0.0137 -0.4058 0.7675 N 0 0 0 0 0 0 2.9883 -3.0418 -0.8958 C 0 0 0 0 0 0 3.1920 -3.2364 -2.0944 O 0 0 0 0 0 0 3.7078 -3.6093 0.0832 O 0 0 0 0 0 0 4.7594 -4.5119 -0.2404 C 0 0 0 0 0 0 5.3294 -5.1287 1.0407 C 0 0 0 0 0 0 6.2283 -5.9610 0.9528 O 0 0 0 0 0 0 4.7892 -4.7128 2.1989 N 0 0 0 0 0 0 5.0624 -5.0973 3.5376 C 0 0 0 0 0 0 6.1539 -5.9067 3.9374 C 0 0 0 0 0 0 6.3381 -6.2228 5.2982 C 0 0 0 0 0 0 5.4413 -5.7335 6.2675 C 0 0 0 0 0 0 4.3584 -4.9241 5.8744 C 0 0 0 0 0 0 4.1728 -4.6077 4.5157 C 0 0 0 0 0 0 3.1293 -3.8281 4.1410 F 0 0 0 0 0 0 0.9770 -4.0657 1.1007 C 0 0 0 0 0 0 -2.9902 -2.6559 2.4597 H 0 0 0 0 0 0 -2.6883 -1.5809 1.0954 H 0 0 0 0 0 0 -2.2017 -3.2705 1.0058 H 0 0 0 0 0 0 -0.5316 -2.8380 2.8955 H 0 0 0 0 0 0 -1.0302 -1.1813 2.9226 H 0 0 0 0 0 0 3.4769 -0.7880 -2.2419 H 0 0 0 0 0 0 3.2285 1.5477 -2.8991 H 0 0 0 0 0 0 1.4713 2.9709 -1.8561 H 0 0 0 0 0 0 -0.0291 1.9949 -0.1258 H 0 0 0 0 0 0 4.3962 -5.3169 -0.8822 H 0 0 0 0 0 0 5.5570 -3.9918 -0.7735 H 0 0 0 0 0 0 4.0392 -4.0420 2.0932 H 0 0 0 0 0 0 6.8658 -6.2934 3.2242 H 0 0 0 0 0 0 7.1724 -6.8417 5.5968 H 0 0 0 0 0 0 5.5850 -5.9768 7.3105 H 0 0 0 0 0 0 3.6677 -4.5430 6.6119 H 0 0 0 0 0 0 -0.0391 -4.3890 1.3237 H 0 0 0 0 0 0 1.3354 -4.7596 0.3410 H 0 0 0 0 0 0 1.5788 -4.1963 2.0003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03475682 > -33.6679 > 6.77171e-05 > 1 > ZINC03475682-1862 $$$$ ZINC03477329 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -8.0505 6.7605 -0.3185 C 0 0 0 0 0 0 -7.0201 5.6831 -0.2130 C 0 0 0 0 0 0 -7.2127 4.3262 -0.0388 C 0 0 0 0 0 0 -6.0063 3.6112 -0.0250 N 0 0 0 0 0 0 -4.9375 4.3926 -0.1580 C 0 0 0 0 0 0 -5.3271 6.0968 -0.3339 S 0 0 0 0 0 0 -3.6636 3.7914 -0.1525 N 0 0 0 0 0 0 -2.4715 4.3862 -0.2840 C 0 0 0 0 0 0 -2.2881 5.6004 -0.3284 O 0 0 0 0 0 0 -1.3011 3.4446 -0.2720 C 0 0 0 0 0 0 -1.3656 2.1800 -0.8996 C 0 0 0 0 0 0 -0.2451 1.3258 -0.8821 C 0 0 0 0 0 0 0.9560 1.7147 -0.2566 C 0 0 0 0 0 0 1.0326 3.0023 0.3654 C 0 0 0 0 0 0 -0.0955 3.8436 0.3416 C 0 0 0 0 0 0 2.1696 3.4178 0.9743 N 0 0 0 0 0 0 3.2200 2.5678 0.9660 C 0 0 0 0 0 0 3.1435 1.2998 0.3536 C 0 0 0 0 0 0 2.0162 0.8711 -0.2563 N 0 0 0 0 0 0 -8.4692 3.5846 0.1204 C 0 0 0 0 0 0 -9.5154 4.0951 0.9175 C 0 0 0 0 0 0 -10.7223 3.3826 1.0634 C 0 0 0 0 0 0 -10.9033 2.1383 0.4106 C 0 0 0 0 0 0 -9.8551 1.6304 -0.3811 C 0 0 0 0 0 0 -8.6491 2.3433 -0.5251 C 0 0 0 0 0 0 -12.0468 1.3752 0.4957 O 0 0 0 0 0 0 -13.1171 1.8586 1.2937 C 0 0 0 0 0 0 -8.3383 7.1198 0.6694 H 0 0 0 0 0 0 -7.6709 7.6108 -0.8857 H 0 0 0 0 0 0 -8.9457 6.4000 -0.8261 H 0 0 0 0 0 0 -3.6553 2.7933 -0.0351 H 0 0 0 0 0 0 -2.2620 1.8601 -1.4134 H 0 0 0 0 0 0 -0.2907 0.3592 -1.3609 H 0 0 0 0 0 0 -0.0309 4.8194 0.8015 H 0 0 0 0 0 0 4.1269 2.8997 1.4504 H 0 0 0 0 0 0 3.9903 0.6288 0.3537 H 0 0 0 0 0 0 -9.3907 5.0356 1.4324 H 0 0 0 0 0 0 -11.4927 3.8117 1.6850 H 0 0 0 0 0 0 -9.9792 0.6818 -0.8825 H 0 0 0 0 0 0 -7.8574 1.9360 -1.1369 H 0 0 0 0 0 0 -12.8185 1.9681 2.3372 H 0 0 0 0 0 0 -13.4920 2.8132 0.9220 H 0 0 0 0 0 0 -13.9410 1.1459 1.2602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03477329 > 23.8856 > 7.80824e-05 > 1 > ZINC03477329-1863 $$$$ ZINC03478956 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.2935 -1.9981 2.4354 C 0 0 0 0 0 0 -6.5804 -1.2607 1.2755 C 0 0 0 0 0 0 -6.2811 -2.3456 0.2153 C 0 0 0 0 0 0 -5.2643 -0.7157 1.8750 C 0 0 0 0 0 0 -7.4373 -0.1071 0.6719 C 0 0 0 0 0 0 -8.7199 0.1730 1.2166 C 0 0 0 0 0 0 -9.5338 1.2022 0.7131 C 0 0 0 0 0 0 -9.0839 1.9915 -0.3531 C 0 0 0 0 0 0 -7.8226 1.7431 -0.9147 C 0 0 0 0 0 0 -6.9977 0.6983 -0.4283 C 0 0 0 0 0 0 -5.7126 0.4802 -0.9937 N 0 0 0 0 0 0 -5.2338 0.7539 -2.2211 C 0 0 0 0 0 0 -5.8680 1.3094 -3.1149 O 0 0 0 0 0 0 -3.8016 0.2921 -2.4963 C 0 0 0 0 0 0 -3.0784 0.2189 -1.2702 O 0 0 0 0 0 0 -1.8990 -0.4156 -1.2286 C 0 0 0 0 0 0 -1.3982 -0.9952 -2.1914 O 0 0 0 0 0 0 -1.2721 -0.3789 0.1234 C 0 0 0 0 0 0 -1.7642 0.4490 1.1608 C 0 0 0 0 0 0 -1.1508 0.4484 2.4308 C 0 0 0 0 0 0 -0.0315 -0.3634 2.7039 C 0 0 0 0 0 0 0.4607 -1.1851 1.6465 C 0 0 0 0 0 0 -0.1460 -1.1923 0.3764 C 0 0 0 0 0 0 1.8561 -2.1038 2.2083 S 0 0 0 0 0 0 1.6610 -1.3236 3.7788 C 0 0 0 0 0 0 0.6558 -0.4515 3.9099 N 0 0 0 0 0 0 -8.2285 -2.4570 2.1110 H 0 0 0 0 0 0 -6.6763 -2.8027 2.8371 H 0 0 0 0 0 0 -7.5113 -1.3302 3.2700 H 0 0 0 0 0 0 -5.6629 -2.0000 -0.6091 H 0 0 0 0 0 0 -5.7531 -3.1931 0.6541 H 0 0 0 0 0 0 -7.2058 -2.7307 -0.2167 H 0 0 0 0 0 0 -5.4662 0.0489 2.6264 H 0 0 0 0 0 0 -4.6941 -1.5061 2.3651 H 0 0 0 0 0 0 -4.5977 -0.2754 1.1404 H 0 0 0 0 0 0 -9.1275 -0.3899 2.0400 H 0 0 0 0 0 0 -10.5043 1.3882 1.1503 H 0 0 0 0 0 0 -9.7011 2.7892 -0.7402 H 0 0 0 0 0 0 -7.5023 2.3830 -1.7230 H 0 0 0 0 0 0 -5.0711 -0.0373 -0.4143 H 0 0 0 0 0 0 -3.3131 0.9903 -3.1779 H 0 0 0 0 0 0 -3.8513 -0.6798 -2.9913 H 0 0 0 0 0 0 -2.6113 1.0994 0.9943 H 0 0 0 0 0 0 -1.5285 1.0811 3.2190 H 0 0 0 0 0 0 0.2539 -1.8259 -0.4033 H 0 0 0 0 0 0 2.3075 -1.5175 4.6232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 M END > ZINC03478956 > -5.24424 > 0.00012084 > 1 > ZINC03478956-1864 $$$$ ZINC03480811 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -4.2538 7.0105 5.7705 C 0 0 0 0 0 0 -5.0303 6.1209 4.9817 O 0 0 0 0 0 0 -4.8602 6.1459 3.6164 C 0 0 0 0 0 0 -3.9631 7.0109 2.9360 C 0 0 0 0 0 0 -3.8463 6.9736 1.5286 C 0 0 0 0 0 0 -4.6188 6.0739 0.7615 C 0 0 0 0 0 0 -5.5054 5.2246 1.4686 C 0 0 0 0 0 0 -5.6375 5.2449 2.8647 C 0 0 0 0 0 0 -6.1728 4.4151 0.5732 O 0 0 0 0 0 0 -5.7206 4.7524 -0.6738 C 0 0 0 0 0 0 -4.7662 5.7437 -0.6304 C 0 0 0 0 0 0 -4.0440 6.3602 -1.8012 C 0 0 0 0 0 0 -2.5267 6.1570 -1.7125 C 0 0 0 0 0 0 -1.7801 7.0360 -2.1342 O 0 0 0 0 0 0 -2.1126 5.0029 -1.1705 N 0 0 0 0 0 0 -0.7934 4.5605 -0.9541 C 0 0 0 0 0 0 -0.6105 3.3860 -0.3532 N 0 0 0 0 0 0 0.7436 3.0544 -0.1922 C 0 0 0 0 0 0 1.5723 4.0295 -0.7007 C 0 0 0 0 0 0 0.7027 5.3761 -1.3859 S 0 0 0 0 0 0 1.1207 1.7882 0.4548 C 0 0 0 0 0 0 2.4468 1.3061 0.3664 C 0 0 0 0 0 0 2.8155 0.0974 0.9899 C 0 0 0 0 0 0 1.8610 -0.6431 1.7118 C 0 0 0 0 0 0 0.5379 -0.1735 1.8084 C 0 0 0 0 0 0 0.1713 1.0348 1.1836 C 0 0 0 0 0 0 -3.1863 6.8196 5.6521 H 0 0 0 0 0 0 -4.4656 8.0513 5.5223 H 0 0 0 0 0 0 -4.4995 6.8662 6.8225 H 0 0 0 0 0 0 -3.3482 7.7167 3.4745 H 0 0 0 0 0 0 -3.1564 7.6381 1.0297 H 0 0 0 0 0 0 -6.3271 4.5759 3.3540 H 0 0 0 0 0 0 -6.1718 4.1978 -1.4857 H 0 0 0 0 0 0 -4.2494 7.4305 -1.8479 H 0 0 0 0 0 0 -4.3918 5.9391 -2.7449 H 0 0 0 0 0 0 -2.8391 4.3905 -0.8369 H 0 0 0 0 0 0 2.6501 4.0435 -0.7086 H 0 0 0 0 0 0 3.1921 1.8561 -0.1872 H 0 0 0 0 0 0 3.8314 -0.2622 0.9132 H 0 0 0 0 0 0 2.1427 -1.5701 2.1904 H 0 0 0 0 0 0 -0.1978 -0.7384 2.3624 H 0 0 0 0 0 0 -0.8474 1.3841 1.2698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03480811 > -17.7866 > 0.000142062 > 1 > ZINC03480811-1865 $$$$ ZINC03482111 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.5750 0.6055 0.9203 C 0 0 0 0 0 0 3.9067 -0.6039 1.1667 C 0 0 0 0 0 0 2.5248 -0.6931 0.9274 C 0 0 0 0 0 0 1.7873 0.4018 0.4382 C 0 0 0 0 0 0 2.4685 1.6309 0.1700 C 0 0 0 0 0 0 3.8626 1.7149 0.4296 C 0 0 0 0 0 0 1.7066 2.7327 -0.3288 C 0 0 0 0 0 0 0.3202 2.5211 -0.4942 C 0 0 0 0 0 0 -0.2282 1.2885 -0.1983 C 0 0 0 0 0 0 0.4595 0.2350 0.2528 N 0 0 0 0 0 0 -1.7072 1.2445 -0.4553 C 0 0 0 0 0 0 -1.9917 2.5870 -1.1691 C 0 0 0 0 0 0 -0.7355 3.4750 -1.0033 C 0 0 0 0 0 0 2.2769 4.0593 -0.6827 C 0 0 0 0 0 0 1.7779 5.1352 -0.3404 O 0 0 0 0 0 0 3.3473 3.9668 -1.4974 O 0 0 0 0 0 0 3.9649 5.1304 -2.0491 C 0 0 0 0 0 0 3.1498 5.6876 -3.2284 C 0 0 0 0 0 0 3.5681 5.5344 -4.3732 O 0 0 0 0 0 0 2.0052 6.3213 -2.9171 N 0 0 0 0 0 0 1.0214 6.8898 -3.7701 C 0 0 0 0 0 0 -0.2604 7.1010 -3.2174 C 0 0 0 0 0 0 -1.2880 7.6716 -3.9935 C 0 0 0 0 0 0 -1.0384 8.0438 -5.3280 C 0 0 0 0 0 0 0.2389 7.8488 -5.8848 C 0 0 0 0 0 0 1.2671 7.2771 -5.1107 C 0 0 0 0 0 0 0.4782 8.2175 -7.1650 F 0 0 0 0 0 0 5.6375 0.6824 1.1093 H 0 0 0 0 0 0 4.4490 -1.4596 1.5432 H 0 0 0 0 0 0 2.0024 -1.6167 1.1221 H 0 0 0 0 0 0 4.4170 2.6250 0.2651 H 0 0 0 0 0 0 -1.9782 0.3829 -1.0662 H 0 0 0 0 0 0 -2.2337 1.1784 0.4970 H 0 0 0 0 0 0 -2.1280 2.3840 -2.2320 H 0 0 0 0 0 0 -2.9038 3.0695 -0.8172 H 0 0 0 0 0 0 -0.9045 4.2583 -0.2629 H 0 0 0 0 0 0 -0.4423 3.9420 -1.9449 H 0 0 0 0 0 0 4.1156 5.9030 -1.2927 H 0 0 0 0 0 0 4.9568 4.8515 -2.4061 H 0 0 0 0 0 0 1.7695 6.2860 -1.9316 H 0 0 0 0 0 0 -0.4687 6.8215 -2.1940 H 0 0 0 0 0 0 -2.2679 7.8256 -3.5656 H 0 0 0 0 0 0 -1.8214 8.4831 -5.9285 H 0 0 0 0 0 0 2.2363 7.1532 -5.5694 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC03482111 > -14.6569 > 6.63759e-05 > 1 > ZINC03482111-1866 $$$$ ZINC03482287 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.6197 0.5343 0.7225 C 0 0 0 0 0 0 3.9528 -0.6733 0.9810 C 0 0 0 0 0 0 2.5586 -0.7427 0.8200 C 0 0 0 0 0 0 1.8069 0.3704 0.3977 C 0 0 0 0 0 0 2.4856 1.5978 0.1152 C 0 0 0 0 0 0 3.8932 1.6612 0.2970 C 0 0 0 0 0 0 1.7087 2.7178 -0.3169 C 0 0 0 0 0 0 0.3126 2.5231 -0.4024 C 0 0 0 0 0 0 -0.2320 1.2912 -0.0982 C 0 0 0 0 0 0 0.4688 0.2205 0.2878 N 0 0 0 0 0 0 -1.7248 1.2697 -0.2621 C 0 0 0 0 0 0 -2.0374 2.6319 -0.9250 C 0 0 0 0 0 0 -0.7606 3.4995 -0.8241 C 0 0 0 0 0 0 2.2724 4.0464 -0.6788 C 0 0 0 0 0 0 1.8023 5.1211 -0.2994 O 0 0 0 0 0 0 3.3069 3.9603 -1.5356 O 0 0 0 0 0 0 3.9053 5.1337 -2.0832 C 0 0 0 0 0 0 3.0823 5.6696 -3.2652 C 0 0 0 0 0 0 3.4923 5.4764 -4.4071 O 0 0 0 0 0 0 1.9466 6.3258 -2.9661 N 0 0 0 0 0 0 0.9822 6.9277 -3.8248 C 0 0 0 0 0 0 1.1977 7.1735 -5.2044 C 0 0 0 0 0 0 0.1966 7.7804 -5.9874 C 0 0 0 0 0 0 -1.0275 8.1554 -5.4046 C 0 0 0 0 0 0 -1.2466 7.9262 -4.0339 C 0 0 0 0 0 0 -0.2487 7.3197 -3.2469 C 0 0 0 0 0 0 -0.5556 7.0670 -1.5652 Cl 0 0 0 0 0 0 5.6920 0.5966 0.8525 H 0 0 0 0 0 0 4.5057 -1.5425 1.3079 H 0 0 0 0 0 0 2.0371 -1.6644 1.0257 H 0 0 0 0 0 0 4.4478 2.5691 0.1223 H 0 0 0 0 0 0 -2.0445 0.4261 -0.8743 H 0 0 0 0 0 0 -2.1909 1.1870 0.7198 H 0 0 0 0 0 0 -2.2489 2.4568 -1.9805 H 0 0 0 0 0 0 -2.9155 3.1187 -0.5001 H 0 0 0 0 0 0 -0.8706 4.2720 -0.0613 H 0 0 0 0 0 0 -0.5220 3.9806 -1.7737 H 0 0 0 0 0 0 4.0454 5.9121 -1.3307 H 0 0 0 0 0 0 4.9017 4.8700 -2.4389 H 0 0 0 0 0 0 1.6991 6.3293 -1.9819 H 0 0 0 0 0 0 2.1244 6.9122 -5.6916 H 0 0 0 0 0 0 0.3726 7.9591 -7.0388 H 0 0 0 0 0 0 -1.7948 8.6213 -6.0062 H 0 0 0 0 0 0 -2.1827 8.2178 -3.5810 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC03482287 > -21.1168 > 0.000129814 > 1 > ZINC03482287-1867 $$$$ ZINC03482312 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.3167 8.1449 1.0604 C 0 0 0 0 0 0 6.6972 8.0077 1.2715 C 0 0 0 0 0 0 7.2494 6.7251 1.4279 C 0 0 0 0 0 0 6.4544 5.5647 1.3689 C 0 0 0 0 0 0 5.0509 5.6980 1.1232 C 0 0 0 0 0 0 4.4997 7.0021 0.9930 C 0 0 0 0 0 0 4.2599 4.5074 1.0470 C 0 0 0 0 0 0 4.9342 3.2871 1.2723 C 0 0 0 0 0 0 6.2939 3.2837 1.5141 C 0 0 0 0 0 0 7.0650 4.3745 1.5539 N 0 0 0 0 0 0 6.8367 1.8974 1.7123 C 0 0 0 0 0 0 5.6417 0.9844 1.3516 C 0 0 0 0 0 0 4.3827 1.8803 1.2705 C 0 0 0 0 0 0 2.8053 4.4844 0.7265 C 0 0 0 0 0 0 1.9773 3.7842 1.3097 O 0 0 0 0 0 0 2.5100 5.2655 -0.3207 O 0 0 0 0 0 0 1.1667 5.3662 -0.7791 C 0 0 0 0 0 0 1.0764 6.4198 -1.8868 C 0 0 0 0 0 0 -0.0101 6.6568 -2.4089 O 0 0 0 0 0 0 2.2185 7.0199 -2.2552 N 0 0 0 0 0 0 2.3581 7.9996 -3.2650 C 0 0 0 0 0 0 3.3545 7.8040 -4.2419 C 0 0 0 0 0 0 3.5418 8.7540 -5.2639 C 0 0 0 0 0 0 2.7422 9.9133 -5.3038 C 0 0 0 0 0 0 1.7664 10.1272 -4.3100 C 0 0 0 0 0 0 1.5779 9.1802 -3.2846 C 0 0 0 0 0 0 0.6793 9.4375 -2.3041 F 0 0 0 0 0 0 4.1336 6.6963 -4.1984 F 0 0 0 0 0 0 4.8821 9.1309 0.9601 H 0 0 0 0 0 0 7.3303 8.8820 1.3276 H 0 0 0 0 0 0 8.3073 6.6119 1.6069 H 0 0 0 0 0 0 3.4421 7.1637 0.8594 H 0 0 0 0 0 0 7.7048 1.7164 1.0780 H 0 0 0 0 0 0 7.1324 1.7751 2.7544 H 0 0 0 0 0 0 5.8234 0.5598 0.3636 H 0 0 0 0 0 0 5.5238 0.1482 2.0413 H 0 0 0 0 0 0 3.7444 1.7402 2.1444 H 0 0 0 0 0 0 3.7942 1.6739 0.3754 H 0 0 0 0 0 0 0.8233 4.4062 -1.1681 H 0 0 0 0 0 0 0.4992 5.6575 0.0341 H 0 0 0 0 0 0 3.0679 6.6161 -1.8882 H 0 0 0 0 0 0 4.3011 8.5892 -6.0144 H 0 0 0 0 0 0 2.8846 10.6430 -6.0879 H 0 0 0 0 0 0 1.1639 11.0237 -4.3220 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC03482312 > -24.0406 > 6.3511e-05 > 1 > ZINC03482312-1868 $$$$ ZINC03482322 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.6657 4.6071 -4.7919 C 0 0 0 0 0 0 -1.8800 3.6782 -5.4925 C 0 0 0 0 0 0 -1.6688 2.3991 -4.9495 C 0 0 0 0 0 0 -2.2290 2.0188 -3.7155 C 0 0 0 0 0 0 -3.0430 2.9580 -3.0078 C 0 0 0 0 0 0 -3.2407 4.2522 -3.5582 C 0 0 0 0 0 0 -3.6107 2.5572 -1.7600 C 0 0 0 0 0 0 -3.2973 1.2569 -1.3081 C 0 0 0 0 0 0 -2.4960 0.4363 -2.0771 C 0 0 0 0 0 0 -1.9711 0.7734 -3.2597 N 0 0 0 0 0 0 -2.2983 -0.9170 -1.4568 C 0 0 0 0 0 0 -2.9876 -0.7950 -0.0769 C 0 0 0 0 0 0 -3.7468 0.5534 -0.0482 C 0 0 0 0 0 0 -4.5310 3.3977 -0.9521 C 0 0 0 0 0 0 -4.4193 3.5786 0.2594 O 0 0 0 0 0 0 -5.5780 3.8371 -1.6859 O 0 0 0 0 0 0 -6.7179 4.4173 -1.0499 C 0 0 0 0 0 0 -7.5919 3.3311 -0.4006 C 0 0 0 0 0 0 -8.2876 3.6178 0.5699 O 0 0 0 0 0 0 -7.5440 2.1151 -0.9776 N 0 0 0 0 0 0 -8.1424 0.8909 -0.5789 C 0 0 0 0 0 0 -7.6189 -0.2918 -1.1456 C 0 0 0 0 0 0 -8.1610 -1.5467 -0.8065 C 0 0 0 0 0 0 -9.2359 -1.6294 0.0965 C 0 0 0 0 0 0 -9.7711 -0.4566 0.6584 C 0 0 0 0 0 0 -9.2313 0.8005 0.3224 C 0 0 0 0 0 0 -9.7557 -2.8358 0.4208 F 0 0 0 0 0 0 -2.8232 5.5966 -5.2005 H 0 0 0 0 0 0 -1.4343 3.9462 -6.4400 H 0 0 0 0 0 0 -1.0592 1.6830 -5.4783 H 0 0 0 0 0 0 -3.8250 5.0015 -3.0471 H 0 0 0 0 0 0 -2.7762 -1.6743 -2.0785 H 0 0 0 0 0 0 -1.2379 -1.1549 -1.3691 H 0 0 0 0 0 0 -3.6387 -1.6426 0.1382 H 0 0 0 0 0 0 -2.2191 -0.7800 0.6970 H 0 0 0 0 0 0 -3.4963 1.1311 0.8430 H 0 0 0 0 0 0 -4.8265 0.4012 -0.0682 H 0 0 0 0 0 0 -6.4262 5.1635 -0.3080 H 0 0 0 0 0 0 -7.3120 4.9364 -1.8018 H 0 0 0 0 0 0 -6.9080 2.0611 -1.7589 H 0 0 0 0 0 0 -6.7919 -0.2511 -1.8399 H 0 0 0 0 0 0 -7.7556 -2.4501 -1.2373 H 0 0 0 0 0 0 -10.5992 -0.5231 1.3482 H 0 0 0 0 0 0 -9.6750 1.6786 0.7668 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03482322 > -19.6315 > 0.000125977 > 1 > ZINC03482322-1869 $$$$ ZINC03482324 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.5619 0.5162 0.8254 C 0 0 0 0 0 0 3.8558 -0.6555 1.1391 C 0 0 0 0 0 0 2.4604 -0.6884 0.9752 C 0 0 0 0 0 0 1.7462 0.4262 0.4961 C 0 0 0 0 0 0 2.4650 1.6165 0.1595 C 0 0 0 0 0 0 3.8733 1.6441 0.3431 C 0 0 0 0 0 0 1.7261 2.7388 -0.3281 C 0 0 0 0 0 0 0.3249 2.5857 -0.4148 C 0 0 0 0 0 0 -0.2600 1.3867 -0.0575 C 0 0 0 0 0 0 0.4044 0.3148 0.3851 N 0 0 0 0 0 0 -1.7512 1.4029 -0.2354 C 0 0 0 0 0 0 -2.0147 2.7390 -0.9691 C 0 0 0 0 0 0 -0.7138 3.5734 -0.8934 C 0 0 0 0 0 0 2.3340 4.0293 -0.7470 C 0 0 0 0 0 0 1.9017 5.1346 -0.4077 O 0 0 0 0 0 0 3.3535 3.8688 -1.6145 O 0 0 0 0 0 0 3.9897 4.9896 -2.2302 C 0 0 0 0 0 0 3.1360 5.5527 -3.3789 C 0 0 0 0 0 0 3.4834 5.3517 -4.5399 O 0 0 0 0 0 0 2.0391 6.2452 -3.0241 N 0 0 0 0 0 0 1.0349 6.8339 -3.8383 C 0 0 0 0 0 0 -0.2052 7.1133 -3.2243 C 0 0 0 0 0 0 -1.2489 7.7076 -3.9597 C 0 0 0 0 0 0 -1.0572 8.0354 -5.3152 C 0 0 0 0 0 0 0.1793 7.7724 -5.9337 C 0 0 0 0 0 0 1.2238 7.1770 -5.1997 C 0 0 0 0 0 0 0.4149 8.1872 -7.5912 Cl 0 0 0 0 0 0 5.6355 0.5499 0.9562 H 0 0 0 0 0 0 4.3797 -1.5253 1.5095 H 0 0 0 0 0 0 1.9095 -1.5825 1.2219 H 0 0 0 0 0 0 4.4572 2.5240 0.1252 H 0 0 0 0 0 0 -2.0918 0.5397 -0.8077 H 0 0 0 0 0 0 -2.2282 1.3840 0.7447 H 0 0 0 0 0 0 -2.2165 2.5162 -2.0176 H 0 0 0 0 0 0 -2.8847 3.2705 -0.5830 H 0 0 0 0 0 0 -0.8087 4.3815 -0.1666 H 0 0 0 0 0 0 -0.4514 4.0033 -1.8613 H 0 0 0 0 0 0 4.2147 5.7733 -1.5044 H 0 0 0 0 0 0 4.9476 4.6579 -2.6320 H 0 0 0 0 0 0 1.8567 6.2456 -2.0268 H 0 0 0 0 0 0 -0.3690 6.8684 -2.1841 H 0 0 0 0 0 0 -2.1969 7.9136 -3.4845 H 0 0 0 0 0 0 -1.8550 8.4924 -5.8826 H 0 0 0 0 0 0 2.1622 6.9997 -5.7030 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC03482324 > -14.9141 > 0.000134732 > 1 > ZINC03482324-1870 $$$$ ZINC03482372 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.5189 0.4749 0.7501 C 0 0 0 0 0 0 3.8107 -0.7167 0.9700 C 0 0 0 0 0 0 2.4176 -0.7380 0.7871 C 0 0 0 0 0 0 1.7077 0.4078 0.3804 C 0 0 0 0 0 0 2.4289 1.6193 0.1369 C 0 0 0 0 0 0 3.8348 1.6339 0.3409 C 0 0 0 0 0 0 1.6941 2.7729 -0.2800 C 0 0 0 0 0 0 0.2939 2.6248 -0.3903 C 0 0 0 0 0 0 -0.2937 1.4041 -0.1229 C 0 0 0 0 0 0 0.3674 0.3030 0.2473 N 0 0 0 0 0 0 -1.7839 1.4339 -0.3082 C 0 0 0 0 0 0 -2.0436 2.8199 -0.9438 C 0 0 0 0 0 0 -0.7424 3.6446 -0.8030 C 0 0 0 0 0 0 2.3029 4.0909 -0.6051 C 0 0 0 0 0 0 1.8492 5.1714 -0.2239 O 0 0 0 0 0 0 3.3521 3.9929 -1.4422 O 0 0 0 0 0 0 3.9766 5.1610 -1.9728 C 0 0 0 0 0 0 3.2027 5.6885 -3.1915 C 0 0 0 0 0 0 3.7051 5.5676 -4.3057 O 0 0 0 0 0 0 2.0123 6.2686 -2.9520 N 0 0 0 0 0 0 1.0552 6.8196 -3.8525 C 0 0 0 0 0 0 1.2089 6.8482 -5.2620 C 0 0 0 0 0 0 0.2079 7.4091 -6.0789 C 0 0 0 0 0 0 -0.9572 7.9472 -5.5031 C 0 0 0 0 0 0 -1.1194 7.9230 -4.1060 C 0 0 0 0 0 0 -0.1212 7.3634 -3.2858 C 0 0 0 0 0 0 -0.3837 7.3521 -1.3988 Br 0 0 0 0 0 0 5.5905 0.5003 0.8975 H 0 0 0 0 0 0 4.3310 -1.6102 1.2844 H 0 0 0 0 0 0 1.8645 -1.6473 0.9634 H 0 0 0 0 0 0 4.4202 2.5276 0.1965 H 0 0 0 0 0 0 -2.1211 0.6149 -0.9438 H 0 0 0 0 0 0 -2.2666 1.3442 0.6651 H 0 0 0 0 0 0 -2.2431 2.6755 -2.0063 H 0 0 0 0 0 0 -2.9130 3.3242 -0.5215 H 0 0 0 0 0 0 -0.8403 4.4009 -0.0224 H 0 0 0 0 0 0 -0.4752 4.1425 -1.7362 H 0 0 0 0 0 0 4.0898 5.9469 -1.2235 H 0 0 0 0 0 0 4.9855 4.8905 -2.2857 H 0 0 0 0 0 0 1.7352 6.2914 -1.9756 H 0 0 0 0 0 0 2.0822 6.4467 -5.7515 H 0 0 0 0 0 0 0.3377 7.4243 -7.1519 H 0 0 0 0 0 0 -1.7244 8.3773 -6.1312 H 0 0 0 0 0 0 -2.0115 8.3347 -3.6576 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC03482372 > -21.7484 > 0.000150094 > 1 > ZINC03482372-1871 $$$$ ZINC03487202 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.5230 1.3832 3.1394 C 0 0 0 0 0 0 1.8290 0.4407 2.1650 C 0 0 0 0 0 0 2.4027 0.3023 0.8813 C 0 0 0 0 0 0 1.8367 -0.5586 -0.0739 C 0 0 0 0 0 0 0.6854 -1.2941 0.2471 C 0 0 0 0 0 0 0.1026 -1.1645 1.5209 C 0 0 0 0 0 0 0.6543 -0.2995 2.5020 C 0 0 0 0 0 0 -0.0195 -0.1992 3.8420 C 0 0 0 0 0 0 0.2117 0.6703 4.6855 O 0 0 0 0 0 0 -0.9207 -1.1873 4.0564 O 0 0 0 0 0 0 -1.6570 -1.2836 5.2773 C 0 0 1 0 0 0 -1.9590 -0.2922 5.6222 H 0 0 0 0 0 0 -2.9418 -2.0755 4.9789 C 0 0 0 0 0 0 -0.7951 -1.9407 6.3776 C 0 0 0 0 0 0 -1.0329 -3.0924 6.7395 O 0 0 0 0 0 0 0.1815 -1.1806 6.8932 N 0 0 0 0 0 0 1.1188 -1.5162 7.8886 C 0 0 0 0 0 0 2.0465 -0.6168 8.2109 N 0 0 0 0 0 0 2.9246 -1.0620 9.2110 C 0 0 0 0 0 0 2.6149 -2.3369 9.6299 C 0 0 0 0 0 0 1.2381 -3.0135 8.8016 S 0 0 0 0 0 0 4.0108 -0.1870 9.6817 C 0 0 0 0 0 0 4.7786 -0.5431 10.8144 C 0 0 0 0 0 0 5.8226 0.2882 11.2666 C 0 0 0 0 0 0 6.1125 1.4873 10.5896 C 0 0 0 0 0 0 5.3567 1.8534 9.4606 C 0 0 0 0 0 0 4.3131 1.0209 9.0104 C 0 0 0 0 0 0 2.7816 0.8648 4.0633 H 0 0 0 0 0 0 3.4475 1.7834 2.7228 H 0 0 0 0 0 0 1.8789 2.2296 3.3800 H 0 0 0 0 0 0 3.2913 0.8583 0.6186 H 0 0 0 0 0 0 2.2873 -0.6552 -1.0511 H 0 0 0 0 0 0 0.2468 -1.9580 -0.4838 H 0 0 0 0 0 0 -0.7864 -1.7435 1.7257 H 0 0 0 0 0 0 -2.7129 -3.0712 4.5964 H 0 0 0 0 0 0 -3.5462 -2.1979 5.8784 H 0 0 0 0 0 0 -3.5527 -1.5649 4.2349 H 0 0 0 0 0 0 0.2973 -0.2639 6.4810 H 0 0 0 0 0 0 3.1176 -2.9292 10.3770 H 0 0 0 0 0 0 4.5710 -1.4557 11.3513 H 0 0 0 0 0 0 6.4008 0.0057 12.1345 H 0 0 0 0 0 0 6.9129 2.1256 10.9357 H 0 0 0 0 0 0 5.5758 2.7731 8.9377 H 0 0 0 0 0 0 3.7439 1.3161 8.1409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03487202 > 11_S_10_14_13_12 > -15.5381 > 0.000104971 > 1 > 11_S_10_14_13_12 > 11_S_10_14_13_12 > ZINC03487202-1872 $$$$ ZINC03487204 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.0289 1.0297 -3.6872 C 0 0 0 0 0 0 1.4481 0.1784 -2.5658 C 0 0 0 0 0 0 2.2952 -0.1164 -1.4742 C 0 0 0 0 0 0 1.8459 -0.9087 -0.4045 C 0 0 0 0 0 0 0.5379 -1.4173 -0.4162 C 0 0 0 0 0 0 -0.3169 -1.1300 -1.4959 C 0 0 0 0 0 0 0.1130 -0.3299 -2.5868 C 0 0 0 0 0 0 -0.8504 -0.0526 -3.7070 C 0 0 0 0 0 0 -0.6891 0.8013 -4.5820 O 0 0 0 0 0 0 -1.9390 -0.8579 -3.6802 O 0 0 0 0 0 0 -2.9668 -0.7685 -4.6689 C 0 0 2 0 0 0 -3.1632 0.2751 -4.9245 H 0 0 0 0 0 0 -4.2541 -1.3377 -4.0476 C 0 0 0 0 0 0 -2.5463 -1.5143 -5.9543 C 0 0 0 0 0 0 -3.0716 -2.5892 -6.2415 O 0 0 0 0 0 0 -1.6130 -0.9128 -6.7056 N 0 0 0 0 0 0 -1.0363 -1.3601 -7.9093 C 0 0 0 0 0 0 -0.0751 -0.6221 -8.4613 N 0 0 0 0 0 0 0.4245 -1.1668 -9.6543 C 0 0 0 0 0 0 -0.2059 -2.3478 -9.9779 C 0 0 0 0 0 0 -1.4248 -2.8119 -8.8212 S 0 0 0 0 0 0 1.4940 -0.4734 -10.3907 C 0 0 0 0 0 0 1.8710 -0.9052 -11.6832 C 0 0 0 0 0 0 2.8974 -0.2483 -12.3907 C 0 0 0 0 0 0 3.5610 0.8497 -11.8126 C 0 0 0 0 0 0 3.1962 1.2895 -10.5267 C 0 0 0 0 0 0 2.1695 0.6314 -9.8213 C 0 0 0 0 0 0 1.9461 0.5172 -4.6462 H 0 0 0 0 0 0 1.5079 1.9853 -3.7535 H 0 0 0 0 0 0 3.0854 1.2434 -3.5242 H 0 0 0 0 0 0 3.3064 0.2639 -1.4508 H 0 0 0 0 0 0 2.5054 -1.1270 0.4229 H 0 0 0 0 0 0 0.1879 -2.0276 0.4038 H 0 0 0 0 0 0 -1.3179 -1.5355 -1.4633 H 0 0 0 0 0 0 -5.0795 -1.3117 -4.7600 H 0 0 0 0 0 0 -4.1183 -2.3745 -3.7368 H 0 0 0 0 0 0 -4.5532 -0.7634 -3.1712 H 0 0 0 0 0 0 -1.2331 -0.0501 -6.3380 H 0 0 0 0 0 0 -0.0250 -2.9835 -10.8293 H 0 0 0 0 0 0 1.3729 -1.7421 -12.1475 H 0 0 0 0 0 0 3.1749 -0.5869 -13.3784 H 0 0 0 0 0 0 4.3481 1.3543 -12.3544 H 0 0 0 0 0 0 3.7030 2.1321 -10.0789 H 0 0 0 0 0 0 1.9033 0.9808 -8.8342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03487204 > 11_R_10_14_13_12 > -15.5381 > 0.000128099 > 1 > 11_R_10_14_13_12 > 11_R_10_14_13_12 > ZINC03487204-1873 $$$$ ZINC03495554 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 9.2760 -1.0859 -3.2069 C 0 0 0 0 0 0 8.6711 -0.3809 -2.0106 C 0 0 0 0 0 0 8.0212 -1.1238 -1.0051 C 0 0 0 0 0 0 7.4585 -0.4716 0.1089 C 0 0 0 0 0 0 7.5357 0.9368 0.2250 C 0 0 0 0 0 0 8.2035 1.6722 -0.7770 C 0 0 0 0 0 0 8.7642 1.0196 -1.8910 C 0 0 0 0 0 0 6.9913 1.6735 1.3099 N 0 0 0 0 0 0 6.0058 1.3344 2.1608 C 0 0 0 0 0 0 5.4629 0.2322 2.1947 O 0 0 0 0 0 0 5.5177 2.4474 3.1045 C 0 0 2 0 0 0 6.3171 3.1824 3.2089 H 0 0 0 0 0 0 5.2004 1.9005 4.5060 C 0 0 0 0 0 0 4.0675 3.3203 2.4265 S 0 0 0 0 0 0 4.7632 3.7713 0.8729 C 0 0 0 0 0 0 5.8244 4.5785 0.7358 N 0 0 0 0 0 0 6.1524 4.6251 -0.6362 N 0 0 0 0 0 0 5.3013 3.8525 -1.2702 C 0 0 0 0 0 0 4.4440 3.3233 -0.3418 N 0 0 0 0 0 0 3.5237 2.4778 -0.7700 C 0 0 0 0 0 0 2.5290 1.7659 -0.0585 C 0 0 0 0 0 0 1.6648 0.9102 -0.7872 C 0 0 0 0 0 0 1.7726 0.7546 -2.1953 C 0 0 0 0 0 0 2.7557 1.4508 -2.9336 C 0 0 0 0 0 0 3.5963 2.2878 -2.1854 C 0 0 0 0 0 0 4.9084 3.2463 -2.9025 S 0 0 0 0 0 0 8.7115 -1.9853 -3.4545 H 0 0 0 0 0 0 9.2758 -0.4374 -4.0835 H 0 0 0 0 0 0 10.3053 -1.3742 -2.9923 H 0 0 0 0 0 0 7.9510 -2.1993 -1.0798 H 0 0 0 0 0 0 6.9758 -1.0745 0.8632 H 0 0 0 0 0 0 8.2840 2.7479 -0.7063 H 0 0 0 0 0 0 9.2668 1.6004 -2.6510 H 0 0 0 0 0 0 7.2822 2.6404 1.3573 H 0 0 0 0 0 0 4.3534 1.2135 4.4799 H 0 0 0 0 0 0 6.0513 1.3595 4.9216 H 0 0 0 0 0 0 4.9520 2.7080 5.1943 H 0 0 0 0 0 0 2.4052 1.8413 1.0095 H 0 0 0 0 0 0 0.9047 0.3576 -0.2536 H 0 0 0 0 0 0 1.0938 0.0892 -2.7097 H 0 0 0 0 0 0 2.8562 1.3416 -4.0037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC03495554 > 11_S_14_9_13_12 > 19.6012 > 0.000133534 > 1 > 11_S_14_9_13_12 > 11_S_14_9_13_12 > ZINC03495554-1874 $$$$ ZINC03495860 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.7154 4.8924 -1.6648 C 0 0 0 0 0 0 0.3986 3.7865 -0.6714 C 0 0 0 0 0 0 -0.3680 2.6808 -1.0976 C 0 0 0 0 0 0 -0.6769 1.6414 -0.2010 C 0 0 0 0 0 0 -0.2251 1.7033 1.1283 C 0 0 0 0 0 0 0.5400 2.8019 1.5617 C 0 0 0 0 0 0 0.8671 3.8496 0.6653 C 0 0 0 0 0 0 1.6187 4.9941 1.0530 N 0 0 0 0 0 0 2.4581 5.1689 2.0879 C 0 0 0 0 0 0 2.7150 4.3127 2.9296 O 0 0 0 0 0 0 3.1224 6.5409 2.1901 C 0 0 0 0 0 0 3.2221 7.4437 0.6038 S 0 0 0 0 0 0 4.1352 8.8604 1.1413 C 0 0 0 0 0 0 4.2227 9.2086 2.4316 N 0 0 0 0 0 0 4.9886 10.3787 2.5137 N 0 0 0 0 0 0 5.3289 10.6894 1.2603 C 0 0 0 0 0 0 4.8196 9.7766 0.4296 N 0 0 0 0 0 0 5.0125 9.8313 -0.9653 C 0 0 0 0 0 0 4.5373 8.9194 -1.9544 C 0 0 0 0 0 0 4.7831 9.0641 -3.3310 C 0 0 0 0 0 0 5.5308 10.1450 -3.8015 C 0 0 0 0 0 0 6.0280 11.0706 -2.8789 C 0 0 0 0 0 0 5.7817 10.9247 -1.4917 C 0 0 0 0 0 0 6.3153 11.8926 -0.5903 C 0 0 0 0 0 0 6.0943 11.7811 0.8007 C 0 0 0 0 0 0 7.1403 13.0758 -1.0770 C 0 0 0 0 0 0 -0.5333 0.7068 1.9912 F 0 0 0 0 0 0 0.2703 5.8343 -1.3430 H 0 0 0 0 0 0 1.7939 5.0278 -1.7552 H 0 0 0 0 0 0 0.3258 4.6608 -2.6565 H 0 0 0 0 0 0 -0.7253 2.6211 -2.1153 H 0 0 0 0 0 0 -1.2640 0.7955 -0.5265 H 0 0 0 0 0 0 0.8567 2.8187 2.5932 H 0 0 0 0 0 0 1.5901 5.7790 0.4200 H 0 0 0 0 0 0 2.5650 7.1344 2.9156 H 0 0 0 0 0 0 4.1288 6.4097 2.5901 H 0 0 0 0 0 0 3.9588 8.0523 -1.7054 H 0 0 0 0 0 0 4.3938 8.3356 -4.0279 H 0 0 0 0 0 0 5.7243 10.2626 -4.8584 H 0 0 0 0 0 0 6.6055 11.8954 -3.2667 H 0 0 0 0 0 0 6.4838 12.4936 1.5131 H 0 0 0 0 0 0 6.5568 13.6987 -1.7558 H 0 0 0 0 0 0 7.4628 13.7073 -0.2484 H 0 0 0 0 0 0 8.0363 12.7331 -1.5956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03495860 > 32.144 > 0.000129022 > 1 > ZINC03495860-1875 $$$$ ZINC03495970 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.7813 1.7198 0.2173 C 0 0 0 0 0 0 3.4601 2.4697 0.1186 C 0 0 0 0 0 0 3.4961 3.7886 -0.3869 C 0 0 0 0 0 0 2.2768 4.4910 -0.4809 C 0 0 0 0 0 0 2.0620 5.7328 -0.9227 N 0 0 0 0 0 0 0.6836 5.9552 -0.8070 N 0 0 0 0 0 0 0.1250 4.8433 -0.3113 C 0 0 0 0 0 0 1.1134 3.9507 -0.1109 N 0 0 0 0 0 0 1.0146 2.6400 0.3973 C 0 0 0 0 0 0 2.2258 1.8763 0.5165 C 0 0 0 0 0 0 2.2319 0.5510 1.0167 C 0 0 0 0 0 0 1.0473 -0.0746 1.4176 C 0 0 0 0 0 0 -0.1522 0.6323 1.3162 C 0 0 0 0 0 0 -0.1590 1.9476 0.8202 C 0 0 0 0 0 0 -1.6112 4.7159 0.0006 S 0 0 0 0 0 0 -2.2691 5.7140 -1.3889 C 0 0 1 0 0 0 -1.7077 6.6472 -1.4378 H 0 0 0 0 0 0 -2.0918 4.9669 -2.7250 C 0 0 0 0 0 0 -3.7295 6.1532 -1.1824 C 0 0 0 0 0 0 -4.3760 6.5784 -2.1376 O 0 0 0 0 0 0 -4.2163 6.0421 0.0639 N 0 0 0 0 0 0 -5.5012 6.3457 0.5856 C 0 0 0 0 0 0 -6.5093 7.0536 -0.1138 C 0 0 0 0 0 0 -7.7505 7.3100 0.5022 C 0 0 0 0 0 0 -7.9940 6.8683 1.8169 C 0 0 0 0 0 0 -6.9919 6.1705 2.5179 C 0 0 0 0 0 0 -5.7518 5.9135 1.9040 C 0 0 0 0 0 0 -4.7888 5.2445 2.5841 F 0 0 0 0 0 0 4.7582 0.8173 -0.3944 H 0 0 0 0 0 0 5.6154 2.3302 -0.1305 H 0 0 0 0 0 0 4.9886 1.4399 1.2507 H 0 0 0 0 0 0 4.4113 4.2700 -0.6986 H 0 0 0 0 0 0 3.1456 -0.0160 1.1039 H 0 0 0 0 0 0 1.0599 -1.0861 1.7982 H 0 0 0 0 0 0 -1.0790 0.1668 1.6202 H 0 0 0 0 0 0 -1.1334 2.3929 0.7857 H 0 0 0 0 0 0 -2.6418 4.0256 -2.7274 H 0 0 0 0 0 0 -2.4523 5.5624 -3.5651 H 0 0 0 0 0 0 -1.0433 4.7451 -2.9217 H 0 0 0 0 0 0 -3.5766 5.6233 0.7265 H 0 0 0 0 0 0 -6.3557 7.4145 -1.1193 H 0 0 0 0 0 0 -8.5155 7.8495 -0.0380 H 0 0 0 0 0 0 -8.9462 7.0665 2.2875 H 0 0 0 0 0 0 -7.1693 5.8312 3.5275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC03495970 > 16_S_15_19_18_17 > 31.4463 > 0.000140509 > 1 > 16_S_15_19_18_17 > 16_S_15_19_18_17 > ZINC03495970-1876 $$$$ ZINC03497229 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.6138 3.8156 2.0000 C 0 0 0 0 0 0 2.3876 3.2465 0.6095 C 0 0 0 0 0 0 3.1985 3.7146 -0.4445 C 0 0 0 0 0 0 3.0370 3.2093 -1.7448 C 0 0 0 0 0 0 2.0627 2.2309 -2.0030 C 0 0 0 0 0 0 1.2297 1.7564 -0.9625 C 0 0 0 0 0 0 1.3933 2.2650 0.3538 C 0 0 0 0 0 0 0.4966 1.7465 1.4755 C 0 0 0 0 0 0 0.2529 0.7432 -1.1718 N 0 0 0 0 0 0 -0.3576 0.3421 -2.3003 C 0 0 0 0 0 0 -0.1465 0.8116 -3.4152 O 0 0 0 0 0 0 -1.3891 -0.7762 -2.1556 C 0 0 0 0 0 0 -1.8414 -1.1841 -0.4339 S 0 0 0 0 0 0 -3.0108 -2.4498 -0.7752 C 0 0 0 0 0 0 -3.3831 -2.9536 -1.9520 N 0 0 0 0 0 0 -4.3198 -3.9182 -1.6597 N 0 0 0 0 0 0 -4.4435 -3.9259 -0.3269 C 0 0 0 0 0 0 -3.6369 -3.0163 0.2843 O 0 0 0 0 0 0 -5.3099 -4.7669 0.4990 C 0 0 0 0 0 0 -5.3153 -4.6422 1.9074 C 0 0 0 0 0 0 -6.1545 -5.4582 2.6921 C 0 0 0 0 0 0 -6.9945 -6.4048 2.0751 C 0 0 0 0 0 0 -6.9955 -6.5356 0.6734 C 0 0 0 0 0 0 -6.1563 -5.7196 -0.1110 C 0 0 0 0 0 0 1.7421 4.3831 2.3264 H 0 0 0 0 0 0 2.8037 3.0162 2.7166 H 0 0 0 0 0 0 3.4729 4.4867 2.0215 H 0 0 0 0 0 0 3.9557 4.4636 -0.2623 H 0 0 0 0 0 0 3.6653 3.5669 -2.5473 H 0 0 0 0 0 0 1.9798 1.8515 -3.0101 H 0 0 0 0 0 0 0.7786 0.7266 1.7377 H 0 0 0 0 0 0 0.5441 2.3476 2.3811 H 0 0 0 0 0 0 -0.5479 1.7466 1.1626 H 0 0 0 0 0 0 -0.0960 0.2936 -0.3390 H 0 0 0 0 0 0 -2.2876 -0.4842 -2.7008 H 0 0 0 0 0 0 -0.9956 -1.6673 -2.6459 H 0 0 0 0 0 0 -4.6760 -3.9199 2.3944 H 0 0 0 0 0 0 -6.1539 -5.3578 3.7681 H 0 0 0 0 0 0 -7.6382 -7.0307 2.6768 H 0 0 0 0 0 0 -7.6398 -7.2618 0.1984 H 0 0 0 0 0 0 -6.1627 -5.8259 -1.1870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03497229 > -9.2869 > 5.18561e-05 > 1 > ZINC03497229-1877 $$$$ ZINC03497632 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.0093 -1.8544 -1.8913 C 0 0 0 0 0 0 2.2201 -1.2747 -3.0809 C 0 0 1 0 0 0 2.8858 -0.6616 -3.6924 H 0 0 0 0 0 0 1.7025 -2.3904 -4.0069 C 0 0 0 0 0 0 2.4665 -3.2888 -4.3526 O 0 0 0 0 0 0 0.4181 -2.2953 -4.3968 N 0 0 0 0 0 0 -0.3532 -3.1394 -5.2414 C 0 0 0 0 0 0 -1.6021 -2.6435 -5.6753 C 0 0 0 0 0 0 -2.4327 -3.4217 -6.5048 C 0 0 0 0 0 0 -2.0248 -4.7073 -6.9043 C 0 0 0 0 0 0 -0.7866 -5.2148 -6.4711 C 0 0 0 0 0 0 0.0463 -4.4387 -5.6415 C 0 0 0 0 0 0 -3.0431 -5.6595 -7.9190 Cl 0 0 0 0 0 0 1.1160 -0.5032 -2.5955 O 0 0 0 0 0 0 1.2779 0.7928 -2.2611 C 0 0 0 0 0 0 2.3309 1.4223 -2.3599 O 0 0 0 0 0 0 -0.0144 1.4277 -1.7323 C 0 0 1 0 0 0 -0.8021 1.2457 -2.4641 H 0 0 0 0 0 0 -0.4242 0.8352 -0.3705 C 0 0 0 0 0 0 -1.6860 1.3708 0.0150 O 0 0 0 0 0 0 -1.7883 2.7360 -0.1265 C 0 0 0 0 0 0 -2.8382 3.4126 0.5237 C 0 0 0 0 0 0 -2.9581 4.8116 0.4112 C 0 0 0 0 0 0 -2.0267 5.5391 -0.3549 C 0 0 0 0 0 0 -0.9812 4.8666 -1.0171 C 0 0 0 0 0 0 -0.8636 3.4670 -0.9187 C 0 0 0 0 0 0 0.1579 2.8361 -1.5899 O 0 0 0 0 0 0 3.8544 -2.4529 -2.2343 H 0 0 0 0 0 0 3.4114 -1.0622 -1.2599 H 0 0 0 0 0 0 2.3808 -2.4941 -1.2714 H 0 0 0 0 0 0 -0.0462 -1.4761 -4.0368 H 0 0 0 0 0 0 -1.9359 -1.6590 -5.3817 H 0 0 0 0 0 0 -3.3848 -3.0345 -6.8367 H 0 0 0 0 0 0 -0.4748 -6.2035 -6.7741 H 0 0 0 0 0 0 0.9831 -4.8702 -5.3235 H 0 0 0 0 0 0 -0.5137 -0.2502 -0.4251 H 0 0 0 0 0 0 0.3214 1.0598 0.3943 H 0 0 0 0 0 0 -3.5471 2.8556 1.1183 H 0 0 0 0 0 0 -3.7620 5.3265 0.9175 H 0 0 0 0 0 0 -2.1147 6.6128 -0.4376 H 0 0 0 0 0 0 -0.2695 5.4228 -1.6095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC03497632 > 2_S_14_4_1_3 > 17_R_27_15_19_18 > 10.3206 > 7.50403e-05 > 1 > 2_S_14_4_1_3 > 17_R_27_15_19_18 > 2_S_14_4_1_3 > 17_R_27_15_19_18 > ZINC03497632-1878 $$$$ ZINC03497634 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.6758 8.8329 -3.2213 C 0 0 0 0 0 0 -0.8535 8.5186 -1.7262 C 0 0 2 0 0 0 0.0333 8.8878 -1.2062 H 0 0 0 0 0 0 -0.9853 7.0038 -1.4499 C 0 0 0 0 0 0 -1.2666 6.2335 -2.3667 O 0 0 0 0 0 0 -0.7871 6.6201 -0.1768 N 0 0 0 0 0 0 -0.8505 5.3245 0.3992 C 0 0 0 0 0 0 -0.6980 4.1278 -0.3425 C 0 0 0 0 0 0 -0.7565 2.8790 0.3066 C 0 0 0 0 0 0 -0.9591 2.8137 1.6974 C 0 0 0 0 0 0 -1.0996 3.9994 2.4417 C 0 0 0 0 0 0 -1.0414 5.2495 1.7956 C 0 0 0 0 0 0 -1.0294 1.2838 2.4898 Cl 0 0 0 0 0 0 -2.0169 9.2166 -1.2748 O 0 0 0 0 0 0 -2.2110 9.4914 0.0323 C 0 0 0 0 0 0 -1.4283 9.1836 0.9356 O 0 0 0 0 0 0 -3.5288 10.2308 0.2968 C 0 0 1 0 0 0 -3.5234 11.1506 -0.2891 H 0 0 0 0 0 0 -4.7513 9.3743 -0.0881 C 0 0 0 0 0 0 -5.9407 10.1380 0.0862 O 0 0 0 0 0 0 -6.0070 10.8222 1.2780 C 0 0 0 0 0 0 -7.2489 11.3317 1.7033 C 0 0 0 0 0 0 -7.3517 12.0217 2.9270 C 0 0 0 0 0 0 -6.2092 12.2057 3.7299 C 0 0 0 0 0 0 -4.9621 11.7083 3.3043 C 0 0 0 0 0 0 -4.8510 11.0285 2.0762 C 0 0 0 0 0 0 -3.6172 10.5675 1.6803 O 0 0 0 0 0 0 -0.5283 9.9003 -3.3828 H 0 0 0 0 0 0 0.1896 8.3116 -3.6320 H 0 0 0 0 0 0 -1.5499 8.5258 -3.7972 H 0 0 0 0 0 0 -0.6815 7.3908 0.4739 H 0 0 0 0 0 0 -0.5296 4.1422 -1.4090 H 0 0 0 0 0 0 -0.6435 1.9691 -0.2639 H 0 0 0 0 0 0 -1.2520 3.9479 3.5097 H 0 0 0 0 0 0 -1.1521 6.1498 2.3835 H 0 0 0 0 0 0 -4.6974 9.0588 -1.1306 H 0 0 0 0 0 0 -4.8024 8.4696 0.5202 H 0 0 0 0 0 0 -8.1261 11.1833 1.0909 H 0 0 0 0 0 0 -8.3084 12.4055 3.2509 H 0 0 0 0 0 0 -6.2878 12.7310 4.6707 H 0 0 0 0 0 0 -4.0841 11.8544 3.9162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC03497634 > 2_R_14_4_1_3 > 17_R_27_15_19_18 > 6.13469 > 0.000101993 > 1 > 2_R_14_4_1_3 > 17_R_27_15_19_18 > 2_R_14_4_1_3 > 17_R_27_15_19_18 > ZINC03497634-1879 $$$$ ZINC03497636 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.7540 -1.9562 3.9363 C 0 0 0 0 0 0 -1.4794 -0.4490 3.7999 C 0 0 1 0 0 0 -2.4317 0.0705 3.9283 H 0 0 0 0 0 0 -0.4915 0.0731 4.8676 C 0 0 0 0 0 0 0.2221 -0.7169 5.4839 O 0 0 0 0 0 0 -0.4717 1.4052 5.0473 N 0 0 0 0 0 0 0.3213 2.1890 5.9255 C 0 0 0 0 0 0 0.4694 3.5569 5.6111 C 0 0 0 0 0 0 1.2282 4.4023 6.4436 C 0 0 0 0 0 0 1.8385 3.8881 7.6024 C 0 0 0 0 0 0 1.6863 2.5284 7.9303 C 0 0 0 0 0 0 0.9280 1.6803 7.0996 C 0 0 0 0 0 0 2.7664 4.9244 8.6215 Cl 0 0 0 0 0 0 -0.9667 -0.2219 2.4847 O 0 0 0 0 0 0 -1.0186 0.9976 1.9087 C 0 0 0 0 0 0 -1.5021 2.0017 2.4392 O 0 0 0 0 0 0 -0.3988 1.0213 0.5057 C 0 0 2 0 0 0 -0.9233 0.2878 -0.1076 H 0 0 0 0 0 0 1.1065 0.6910 0.5408 C 0 0 0 0 0 0 1.6115 0.6325 -0.7896 O 0 0 0 0 0 0 1.2196 1.6787 -1.5925 C 0 0 0 0 0 0 1.9076 1.9062 -2.7999 C 0 0 0 0 0 0 1.5407 2.9797 -3.6347 C 0 0 0 0 0 0 0.4807 3.8298 -3.2638 C 0 0 0 0 0 0 -0.2187 3.6004 -2.0630 C 0 0 0 0 0 0 0.1358 2.5215 -1.2305 C 0 0 0 0 0 0 -0.5753 2.3139 -0.0718 O 0 0 0 0 0 0 -2.1316 -2.1982 4.9304 H 0 0 0 0 0 0 -2.4956 -2.2870 3.2096 H 0 0 0 0 0 0 -0.8466 -2.5401 3.7767 H 0 0 0 0 0 0 -1.0339 1.9195 4.3781 H 0 0 0 0 0 0 0.0082 3.9693 4.7248 H 0 0 0 0 0 0 1.3432 5.4470 6.1948 H 0 0 0 0 0 0 2.1503 2.1349 8.8226 H 0 0 0 0 0 0 0.8216 0.6449 7.3869 H 0 0 0 0 0 0 1.6583 1.4401 1.1113 H 0 0 0 0 0 0 1.2861 -0.2734 1.0173 H 0 0 0 0 0 0 2.7255 1.2587 -3.0797 H 0 0 0 0 0 0 2.0759 3.1528 -4.5572 H 0 0 0 0 0 0 0.2012 4.6561 -3.9014 H 0 0 0 0 0 0 -1.0357 4.2479 -1.7808 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC03497636 > 2_S_14_4_1_3 > 17_S_27_15_19_18 > 6.13371 > 0.000117189 > 1 > 2_S_14_4_1_3 > 17_S_27_15_19_18 > 2_S_14_4_1_3 > 17_S_27_15_19_18 > ZINC03497636-1880 $$$$ ZINC03497685 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.2384 -0.0041 -1.5553 C 0 0 0 0 0 0 -1.2848 0.9617 -0.8562 C 0 0 0 0 0 0 -1.0901 0.8804 0.5490 C 0 0 0 0 0 0 -0.1975 1.7800 1.1809 C 0 0 0 0 0 0 0.4838 2.7552 0.4321 C 0 0 0 0 0 0 0.2920 2.8337 -0.9573 C 0 0 0 0 0 0 -0.5818 1.9413 -1.6043 C 0 0 0 0 0 0 -0.7537 2.0717 -3.3197 Cl 0 0 0 0 0 0 -1.7724 -0.1443 1.2641 N 0 0 0 0 0 0 -2.0440 -0.2631 2.5765 C 0 0 0 0 0 0 -1.7131 0.5519 3.4337 O 0 0 0 0 0 0 -2.8288 -1.5109 2.9949 C 0 0 0 0 0 0 -3.3062 -2.2026 1.8412 O 0 0 0 0 0 0 -3.9999 -3.3408 1.9989 C 0 0 0 0 0 0 -4.2581 -3.8615 3.0838 O 0 0 0 0 0 0 -4.4554 -3.9418 0.6626 C 0 0 1 0 0 0 -5.0324 -3.1821 0.1341 H 0 0 0 0 0 0 -3.2604 -4.3829 -0.2045 C 0 0 0 0 0 0 -3.7349 -4.8118 -1.4764 O 0 0 0 0 0 0 -4.8120 -5.6669 -1.4183 C 0 0 0 0 0 0 -5.1541 -6.4121 -2.5631 C 0 0 0 0 0 0 -6.2404 -7.3082 -2.5281 C 0 0 0 0 0 0 -6.9900 -7.4605 -1.3455 C 0 0 0 0 0 0 -6.6600 -6.7093 -0.2007 C 0 0 0 0 0 0 -5.5832 -5.8029 -0.2333 C 0 0 0 0 0 0 -5.2947 -5.0708 0.8950 O 0 0 0 0 0 0 -2.5792 0.3693 -2.5198 H 0 0 0 0 0 0 -1.7464 -0.9624 -1.7219 H 0 0 0 0 0 0 -3.1387 -0.1712 -0.9643 H 0 0 0 0 0 0 -0.0080 1.7368 2.2432 H 0 0 0 0 0 0 1.1606 3.4379 0.9251 H 0 0 0 0 0 0 0.8220 3.5781 -1.5336 H 0 0 0 0 0 0 -2.1815 -0.8763 0.7054 H 0 0 0 0 0 0 -2.1743 -2.1534 3.5868 H 0 0 0 0 0 0 -3.6629 -1.2083 3.6310 H 0 0 0 0 0 0 -2.5613 -3.5608 -0.3605 H 0 0 0 0 0 0 -2.7065 -5.1920 0.2749 H 0 0 0 0 0 0 -4.5739 -6.3017 -3.4673 H 0 0 0 0 0 0 -6.4948 -7.8820 -3.4075 H 0 0 0 0 0 0 -7.8205 -8.1511 -1.3161 H 0 0 0 0 0 0 -7.2379 -6.8208 0.7051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC03497685 > 16_R_26_14_18_17 > 13.3674 > 0.000160527 > 1 > 16_R_26_14_18_17 > 16_R_26_14_18_17 > ZINC03497685-1881 $$$$ ZINC03497686 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.2077 6.4176 -1.0385 C 0 0 0 0 0 0 -0.8630 4.9723 -0.6884 C 0 0 0 0 0 0 -1.4760 4.3389 0.4260 C 0 0 0 0 0 0 -1.1461 2.9965 0.7324 C 0 0 0 0 0 0 -0.2110 2.2944 -0.0477 C 0 0 0 0 0 0 0.3931 2.9205 -1.1508 C 0 0 0 0 0 0 0.0687 4.2497 -1.4775 C 0 0 0 0 0 0 0.8243 4.9557 -2.8630 Cl 0 0 0 0 0 0 -2.4473 5.0669 1.1690 N 0 0 0 0 0 0 -2.8654 4.9074 2.4377 C 0 0 0 0 0 0 -2.4635 4.0299 3.1976 O 0 0 0 0 0 0 -3.9087 5.9112 2.9379 C 0 0 0 0 0 0 -3.9768 7.0285 2.0529 O 0 0 0 0 0 0 -4.8130 8.0394 2.3359 C 0 0 0 0 0 0 -5.5581 8.0820 3.3145 O 0 0 0 0 0 0 -4.7547 9.1606 1.2901 C 0 0 2 0 0 0 -4.9492 8.7166 0.3131 H 0 0 0 0 0 0 -3.3823 9.8611 1.2779 C 0 0 0 0 0 0 -3.3439 10.7996 0.2079 O 0 0 0 0 0 0 -4.4558 11.6067 0.1243 C 0 0 0 0 0 0 -4.3938 12.7747 -0.6597 C 0 0 0 0 0 0 -5.5102 13.6289 -0.7499 C 0 0 0 0 0 0 -6.6949 13.3156 -0.0556 C 0 0 0 0 0 0 -6.7669 12.1426 0.7209 C 0 0 0 0 0 0 -5.6585 11.2784 0.8048 C 0 0 0 0 0 0 -5.7639 10.1317 1.5573 O 0 0 0 0 0 0 -2.1188 6.4517 -1.6359 H 0 0 0 0 0 0 -1.3525 7.0238 -0.1447 H 0 0 0 0 0 0 -0.4159 6.9062 -1.6047 H 0 0 0 0 0 0 -1.6080 2.4777 1.5596 H 0 0 0 0 0 0 0.0352 1.2713 0.1967 H 0 0 0 0 0 0 1.1052 2.3780 -1.7555 H 0 0 0 0 0 0 -2.8351 5.8799 0.7169 H 0 0 0 0 0 0 -4.8769 5.4113 3.0015 H 0 0 0 0 0 0 -3.6336 6.2348 3.9438 H 0 0 0 0 0 0 -3.1951 10.3719 2.2241 H 0 0 0 0 0 0 -2.5743 9.1435 1.1329 H 0 0 0 0 0 0 -3.4825 13.0195 -1.1850 H 0 0 0 0 0 0 -5.4552 14.5272 -1.3479 H 0 0 0 0 0 0 -7.5502 13.9727 -0.1200 H 0 0 0 0 0 0 -7.6768 11.8982 1.2492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC03497686 > 16_S_26_14_18_17 > 13.263 > 9.51402e-05 > 1 > 16_S_26_14_18_17 > 16_S_26_14_18_17 > ZINC03497686-1882 $$$$ ZINC03497742 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.6267 0.1120 -0.0089 C 0 0 0 0 0 0 0.3924 1.0550 -0.6210 C 0 0 0 0 0 0 1.2179 1.8358 0.2163 C 0 0 0 0 0 0 2.1783 2.7178 -0.3373 C 0 0 0 0 0 0 2.2877 2.8176 -1.7404 C 0 0 0 0 0 0 1.4654 2.0400 -2.5772 C 0 0 0 0 0 0 0.5200 1.1583 -2.0231 C 0 0 0 0 0 0 -0.5762 0.1224 -3.1866 Br 0 0 0 0 0 0 3.0347 3.5458 0.4383 N 0 0 0 0 0 0 3.3364 3.4986 1.7493 C 0 0 0 0 0 0 2.8969 2.6632 2.5350 O 0 0 0 0 0 0 4.3131 4.5606 2.2653 C 0 0 0 0 0 0 4.5957 5.5169 1.2443 O 0 0 0 0 0 0 5.4301 6.5337 1.5157 C 0 0 0 0 0 0 5.9936 6.7103 2.5956 O 0 0 0 0 0 0 5.6221 7.4758 0.3200 C 0 0 1 0 0 0 5.9292 6.8734 -0.5357 H 0 0 0 0 0 0 4.3274 8.2389 -0.0194 C 0 0 0 0 0 0 4.5277 9.0014 -1.2052 O 0 0 0 0 0 0 5.6988 9.7243 -1.2212 C 0 0 0 0 0 0 5.8496 10.7584 -2.1649 C 0 0 0 0 0 0 7.0300 11.5265 -2.1935 C 0 0 0 0 0 0 8.0658 11.2608 -1.2768 C 0 0 0 0 0 0 7.9256 10.2201 -0.3381 C 0 0 0 0 0 0 6.7532 9.4408 -0.3129 C 0 0 0 0 0 0 6.6515 8.4207 0.6044 O 0 0 0 0 0 0 -0.4301 -0.9135 -0.3231 H 0 0 0 0 0 0 -0.5991 0.1419 1.0805 H 0 0 0 0 0 0 -1.6334 0.3820 -0.3294 H 0 0 0 0 0 0 1.0924 1.7471 1.2846 H 0 0 0 0 0 0 3.0060 3.4864 -2.1914 H 0 0 0 0 0 0 1.5570 2.1171 -3.6504 H 0 0 0 0 0 0 3.5295 4.2700 -0.0593 H 0 0 0 0 0 0 3.8721 5.0495 3.1361 H 0 0 0 0 0 0 5.2295 4.0649 2.5910 H 0 0 0 0 0 0 3.4984 7.5513 -0.1897 H 0 0 0 0 0 0 4.0364 8.8994 0.7993 H 0 0 0 0 0 0 5.0518 10.9678 -2.8620 H 0 0 0 0 0 0 7.1380 12.3229 -2.9157 H 0 0 0 0 0 0 8.9696 11.8526 -1.2945 H 0 0 0 0 0 0 8.7215 10.0115 0.3618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC03497742 > 16_R_26_14_18_17 > 10.749 > 0.000186943 > 1 > 16_R_26_14_18_17 > 16_R_26_14_18_17 > ZINC03497742-1883 $$$$ ZINC03497744 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.8686 -1.9989 -4.4291 C 0 0 0 0 0 0 -6.4047 -0.6468 -3.9968 C 0 0 0 0 0 0 -5.5475 0.2848 -3.3736 C 0 0 0 0 0 0 -6.0254 1.5501 -2.9688 C 0 0 0 0 0 0 -7.3874 1.8711 -3.1840 C 0 0 0 0 0 0 -8.2442 0.9432 -3.8057 C 0 0 0 0 0 0 -7.7592 -0.3122 -4.2138 C 0 0 0 0 0 0 -8.9490 -1.5420 -5.0508 Br 0 0 0 0 0 0 -5.0945 2.4200 -2.3382 N 0 0 0 0 0 0 -5.1872 3.7302 -2.0442 C 0 0 0 0 0 0 -6.1580 4.4354 -2.3055 O 0 0 0 0 0 0 -3.9754 4.3628 -1.3515 C 0 0 0 0 0 0 -3.0146 3.3626 -1.0152 O 0 0 0 0 0 0 -1.8829 3.7282 -0.3911 C 0 0 0 0 0 0 -1.5926 4.8841 -0.0837 O 0 0 0 0 0 0 -0.9612 2.5380 -0.0944 C 0 0 2 0 0 0 -0.7916 2.0039 -1.0299 H 0 0 0 0 0 0 -1.5786 1.5827 0.9449 C 0 0 0 0 0 0 -0.7413 0.4400 1.0892 O 0 0 0 0 0 0 0.5959 0.7335 1.2305 C 0 0 0 0 0 0 1.4665 -0.2637 1.7106 C 0 0 0 0 0 0 2.8370 0.0130 1.8821 C 0 0 0 0 0 0 3.3418 1.2907 1.5717 C 0 0 0 0 0 0 2.4781 2.2889 1.0801 C 0 0 0 0 0 0 1.1096 2.0143 0.8947 C 0 0 0 0 0 0 0.2935 3.0038 0.3977 O 0 0 0 0 0 0 -6.4105 -2.7996 -3.9247 H 0 0 0 0 0 0 -5.9919 -2.1280 -5.5050 H 0 0 0 0 0 0 -4.8096 -2.1074 -4.1949 H 0 0 0 0 0 0 -4.5125 0.0215 -3.2115 H 0 0 0 0 0 0 -7.8057 2.8179 -2.8784 H 0 0 0 0 0 0 -9.2816 1.1947 -3.9691 H 0 0 0 0 0 0 -4.2047 2.0174 -2.0873 H 0 0 0 0 0 0 -4.3162 4.8833 -0.4543 H 0 0 0 0 0 0 -3.5377 5.1058 -2.0208 H 0 0 0 0 0 0 -1.6965 2.0781 1.9103 H 0 0 0 0 0 0 -2.5673 1.2461 0.6318 H 0 0 0 0 0 0 1.0777 -1.2407 1.9571 H 0 0 0 0 0 0 3.4994 -0.7539 2.2568 H 0 0 0 0 0 0 4.3919 1.5058 1.7076 H 0 0 0 0 0 0 2.8650 3.2675 0.8363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC03497744 > 16_S_26_14_18_17 > 10.7269 > 8.31465e-05 > 1 > 16_S_26_14_18_17 > 16_S_26_14_18_17 > ZINC03497744-1884 $$$$ ZINC03506089 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.8193 3.7778 -2.2190 C 0 0 0 0 0 0 0.9186 3.1926 -1.1436 C 0 0 0 0 0 0 0.0762 2.1085 -1.4703 C 0 0 0 0 0 0 -0.7685 1.5452 -0.4962 C 0 0 0 0 0 0 -0.7792 2.0653 0.8092 C 0 0 0 0 0 0 0.0577 3.1458 1.1438 C 0 0 0 0 0 0 0.9211 3.7149 0.1747 C 0 0 0 0 0 0 1.7733 4.8212 0.4498 N 0 0 0 0 0 0 2.2309 5.2931 1.6221 C 0 0 0 0 0 0 1.9581 4.8141 2.7192 O 0 0 0 0 0 0 3.1573 6.5070 1.5499 C 0 0 0 0 0 0 3.8078 6.8714 -0.1200 S 0 0 0 0 0 0 4.8246 8.2594 0.2730 C 0 0 0 0 0 0 4.8607 8.8546 1.4642 N 0 0 0 0 0 0 5.7645 9.8817 1.3329 N 0 0 0 0 0 0 6.1972 9.8373 0.0685 C 0 0 0 0 0 0 5.6462 8.8215 -0.6347 N 0 0 0 0 0 0 5.8792 8.4196 -2.0131 C 0 0 0 0 0 0 7.1695 10.7973 -0.4497 C 0 0 0 0 0 0 8.3463 11.0661 0.2819 C 0 0 0 0 0 0 9.2950 11.9849 -0.2087 C 0 0 0 0 0 0 9.0695 12.6433 -1.4330 C 0 0 0 0 0 0 7.8936 12.3864 -2.1641 C 0 0 0 0 0 0 6.9452 11.4674 -1.6729 C 0 0 0 0 0 0 -1.6011 1.5281 1.7411 F 0 0 0 0 0 0 1.5554 4.8175 -2.4144 H 0 0 0 0 0 0 2.8638 3.7343 -1.9081 H 0 0 0 0 0 0 1.7292 3.2285 -3.1565 H 0 0 0 0 0 0 0.0711 1.7003 -2.4705 H 0 0 0 0 0 0 -1.4137 0.7159 -0.7460 H 0 0 0 0 0 0 0.0100 3.5242 2.1533 H 0 0 0 0 0 0 2.1601 5.2948 -0.3529 H 0 0 0 0 0 0 2.6103 7.3732 1.9236 H 0 0 0 0 0 0 3.9932 6.3398 2.2306 H 0 0 0 0 0 0 5.1265 8.8719 -2.6587 H 0 0 0 0 0 0 6.8712 8.7333 -2.3384 H 0 0 0 0 0 0 5.8234 7.3348 -2.1046 H 0 0 0 0 0 0 8.5176 10.5659 1.2250 H 0 0 0 0 0 0 10.1932 12.1868 0.3571 H 0 0 0 0 0 0 9.7960 13.3506 -1.8074 H 0 0 0 0 0 0 7.7173 12.8990 -3.0989 H 0 0 0 0 0 0 6.0397 11.2849 -2.2327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03506089 > -1.74551 > 0.000141923 > 1 > ZINC03506089-1885 $$$$ ZINC03506138 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.3806 0.6804 -2.1931 C 0 0 0 0 0 0 1.4923 1.6150 -1.3498 C 0 0 1 0 0 0 1.5255 2.6136 -1.7861 H 0 0 0 0 0 0 0.0120 1.2054 -1.4446 C 0 0 0 0 0 0 -0.4676 0.9249 -2.5409 O 0 0 0 0 0 0 -0.6788 1.1828 -0.2935 N 0 0 0 0 0 0 -2.0352 0.8554 -0.0310 C 0 0 0 0 0 0 -3.0099 0.5883 -1.0238 C 0 0 0 0 0 0 -4.3328 0.2777 -0.6508 C 0 0 0 0 0 0 -4.6942 0.2337 0.7095 C 0 0 0 0 0 0 -3.7296 0.5030 1.6990 C 0 0 0 0 0 0 -2.4078 0.8133 1.3282 C 0 0 0 0 0 0 -1.4833 1.0748 2.2845 F 0 0 0 0 0 0 2.1111 1.7179 0.3734 S 0 0 0 0 0 0 3.5362 2.7383 0.1543 C 0 0 0 0 0 0 3.7419 3.5430 -0.8875 N 0 0 0 0 0 0 4.9580 4.1400 -0.6558 N 0 0 0 0 0 0 5.3979 3.6480 0.5071 C 0 0 0 0 0 0 4.5274 2.7765 1.0660 N 0 0 0 0 0 0 4.6189 2.0616 2.3296 C 0 0 0 0 0 0 6.6824 4.0471 1.0784 C 0 0 0 0 0 0 7.0170 5.4158 1.1610 C 0 0 0 0 0 0 8.2497 5.8149 1.7143 C 0 0 0 0 0 0 9.1567 4.8458 2.1849 C 0 0 0 0 0 0 8.8330 3.4780 2.0979 C 0 0 0 0 0 0 7.6001 3.0796 1.5443 C 0 0 0 0 0 0 2.0409 0.6363 -3.2289 H 0 0 0 0 0 0 3.4146 1.0233 -2.2129 H 0 0 0 0 0 0 2.3708 -0.3360 -1.7989 H 0 0 0 0 0 0 -0.1288 1.4024 0.5269 H 0 0 0 0 0 0 -2.7725 0.6176 -2.0761 H 0 0 0 0 0 0 -5.0708 0.0742 -1.4137 H 0 0 0 0 0 0 -5.7093 -0.0044 0.9930 H 0 0 0 0 0 0 -3.9989 0.4735 2.7442 H 0 0 0 0 0 0 5.0247 1.0647 2.1578 H 0 0 0 0 0 0 5.2615 2.5997 3.0264 H 0 0 0 0 0 0 3.6322 1.9713 2.7844 H 0 0 0 0 0 0 6.3240 6.1604 0.7946 H 0 0 0 0 0 0 8.4999 6.8645 1.7737 H 0 0 0 0 0 0 10.1036 5.1520 2.6065 H 0 0 0 0 0 0 9.5332 2.7346 2.4511 H 0 0 0 0 0 0 7.3637 2.0283 1.4694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03506138 > 2_S_14_4_1_3 > -2.33269 > 8.50204e-05 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC03506138-1886 $$$$ ZINC03506140 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.6593 -0.3149 0.9375 C 0 0 0 0 0 0 -4.9751 1.1648 1.2281 C 0 0 2 0 0 0 -5.0819 1.2926 2.3054 H 0 0 0 0 0 0 -6.3490 1.5594 0.6582 C 0 0 0 0 0 0 -7.3083 0.8085 0.8213 O 0 0 0 0 0 0 -6.4132 2.7305 0.0046 N 0 0 0 0 0 0 -7.5036 3.3798 -0.6321 C 0 0 0 0 0 0 -8.8479 2.9349 -0.5881 C 0 0 0 0 0 0 -9.8554 3.6611 -1.2538 C 0 0 0 0 0 0 -9.5329 4.8337 -1.9637 C 0 0 0 0 0 0 -8.1988 5.2817 -2.0059 C 0 0 0 0 0 0 -7.1913 4.5575 -1.3416 C 0 0 0 0 0 0 -5.9088 4.9945 -1.3827 F 0 0 0 0 0 0 -3.6096 2.2450 0.6520 S 0 0 0 0 0 0 -2.3897 1.9266 1.8890 C 0 0 0 0 0 0 -2.6448 1.4260 3.0971 N 0 0 0 0 0 0 -1.4251 1.3421 3.7249 N 0 0 0 0 0 0 -0.5236 1.7948 2.8473 C 0 0 0 0 0 0 -1.0853 2.1940 1.6835 N 0 0 0 0 0 0 -0.4579 2.7730 0.5055 C 0 0 0 0 0 0 0.9028 1.8442 3.1610 C 0 0 0 0 0 0 1.8611 1.3292 2.2600 C 0 0 0 0 0 0 3.2339 1.3879 2.5722 C 0 0 0 0 0 0 3.6556 1.9582 3.7889 C 0 0 0 0 0 0 2.7046 2.4657 4.6951 C 0 0 0 0 0 0 1.3322 2.4068 4.3823 C 0 0 0 0 0 0 -3.7362 -0.6289 1.4239 H 0 0 0 0 0 0 -5.4504 -0.9701 1.3049 H 0 0 0 0 0 0 -4.5530 -0.4935 -0.1327 H 0 0 0 0 0 0 -5.5268 3.2116 -0.0764 H 0 0 0 0 0 0 -9.1348 2.0443 -0.0505 H 0 0 0 0 0 0 -10.8787 3.3151 -1.2167 H 0 0 0 0 0 0 -10.3073 5.3890 -2.4731 H 0 0 0 0 0 0 -7.9433 6.1810 -2.5461 H 0 0 0 0 0 0 -0.2528 1.9886 -0.2229 H 0 0 0 0 0 0 0.4738 3.2701 0.7753 H 0 0 0 0 0 0 -1.1159 3.5156 0.0540 H 0 0 0 0 0 0 1.5441 0.8792 1.3307 H 0 0 0 0 0 0 3.9636 0.9908 1.8812 H 0 0 0 0 0 0 4.7081 2.0008 4.0304 H 0 0 0 0 0 0 3.0263 2.8970 5.6323 H 0 0 0 0 0 0 0.6026 2.7913 5.0814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03506140 > 2_R_14_4_1_3 > -2.33269 > 8.37032e-05 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC03506140-1887 $$$$ ZINC03509904 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.8709 6.6758 -3.4327 C 0 0 0 0 0 0 -3.2782 7.6142 -2.5735 C 0 0 0 0 0 0 -2.1677 7.2369 -1.7990 C 0 0 0 0 0 0 -1.6337 5.9359 -1.8625 C 0 0 0 0 0 0 -2.2280 4.9836 -2.7313 C 0 0 0 0 0 0 -3.3510 5.3710 -3.5127 C 0 0 0 0 0 0 -1.6581 3.6787 -2.7857 C 0 0 0 0 0 0 -0.5305 3.3858 -1.9630 C 0 0 0 0 0 0 -0.0441 4.4167 -1.1276 C 0 0 0 0 0 0 -0.5697 5.6491 -1.0945 N 0 0 0 0 0 0 1.1331 4.2161 -0.1867 C 0 0 0 0 0 0 1.4056 2.7433 0.1316 C 0 0 0 0 0 0 1.4360 1.9158 -1.1530 C 0 0 0 0 0 0 0.0969 1.9844 -1.9009 C 0 0 0 0 0 0 -2.2272 2.6418 -3.6882 C 0 0 0 0 0 0 -3.3773 2.2099 -3.6172 O 0 0 0 0 0 0 -1.3404 2.2654 -4.6175 O 0 0 0 0 0 0 -1.6885 1.2679 -5.5716 C 0 0 0 0 0 0 -0.4502 0.8795 -6.3853 C 0 0 0 0 0 0 -0.5204 -0.0677 -7.1634 O 0 0 0 0 0 0 0.6564 1.6171 -6.1768 N 0 0 0 0 0 0 1.9580 1.5078 -6.7397 C 0 0 0 0 0 0 2.9787 2.2781 -6.1403 C 0 0 0 0 0 0 4.2949 2.2362 -6.6398 C 0 0 0 0 0 0 4.6015 1.4257 -7.7489 C 0 0 0 0 0 0 3.5917 0.6601 -8.3594 C 0 0 0 0 0 0 2.2751 0.7004 -7.8609 C 0 0 0 0 0 0 3.8882 -0.1131 -9.4300 F 0 0 0 0 0 0 -4.7291 6.9558 -4.0294 H 0 0 0 0 0 0 -3.6734 8.6179 -2.5057 H 0 0 0 0 0 0 -1.7062 7.9502 -1.1343 H 0 0 0 0 0 0 -3.8442 4.6824 -4.1821 H 0 0 0 0 0 0 2.0111 4.6623 -0.6546 H 0 0 0 0 0 0 0.9610 4.7669 0.7392 H 0 0 0 0 0 0 0.6190 2.3628 0.7846 H 0 0 0 0 0 0 2.3431 2.6449 0.6792 H 0 0 0 0 0 0 1.6913 0.8773 -0.9376 H 0 0 0 0 0 0 2.2298 2.2974 -1.7971 H 0 0 0 0 0 0 0.2617 1.5739 -2.8952 H 0 0 0 0 0 0 -0.6201 1.3267 -1.4066 H 0 0 0 0 0 0 -2.0748 0.3739 -5.0780 H 0 0 0 0 0 0 -2.4613 1.6393 -6.2465 H 0 0 0 0 0 0 0.5290 2.3329 -5.4758 H 0 0 0 0 0 0 2.7633 2.9074 -5.2883 H 0 0 0 0 0 0 5.0703 2.8265 -6.1735 H 0 0 0 0 0 0 5.6085 1.3894 -8.1379 H 0 0 0 0 0 0 1.5310 0.1041 -8.3656 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 M END > ZINC03509904 > -17.6863 > 8.98916e-05 > 1 > ZINC03509904-1888 $$$$ ZINC03509952 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.4997 5.3351 -7.0112 C 0 0 0 0 0 0 0.1424 3.9574 -6.4270 C 0 0 1 0 0 0 -0.6933 3.5631 -7.0093 H 0 0 0 0 0 0 1.3124 2.9509 -6.5101 C 0 0 0 0 0 0 2.4434 3.3483 -6.7851 O 0 0 0 0 0 0 1.0080 1.6640 -6.2723 N 0 0 0 0 0 0 1.8538 0.5249 -6.2200 C 0 0 0 0 0 0 3.1511 0.4641 -6.7856 C 0 0 0 0 0 0 3.9105 -0.7188 -6.6891 C 0 0 0 0 0 0 3.3817 -1.8489 -6.0364 C 0 0 0 0 0 0 2.0882 -1.7964 -5.4829 C 0 0 0 0 0 0 1.3286 -0.6157 -5.5785 C 0 0 0 0 0 0 0.0832 -0.5729 -5.0474 F 0 0 0 0 0 0 -0.2401 4.1579 -5.0661 O 0 0 0 0 0 0 -1.0404 3.2812 -4.4249 C 0 0 0 0 0 0 -1.5145 2.2768 -4.9607 O 0 0 0 0 0 0 -1.2113 3.6201 -2.9860 C 0 0 0 0 0 0 -1.7532 4.8715 -2.5699 C 0 0 0 0 0 0 -2.1894 5.8714 -3.4819 C 0 0 0 0 0 0 -2.7172 7.0908 -3.0198 C 0 0 0 0 0 0 -2.8236 7.3293 -1.6407 C 0 0 0 0 0 0 -2.4057 6.3399 -0.7344 C 0 0 0 0 0 0 -1.8760 5.1122 -1.1755 C 0 0 0 0 0 0 -1.5136 4.2103 -0.2479 N 0 0 0 0 0 0 -1.0152 3.0282 -0.6377 C 0 0 0 0 0 0 -0.8286 2.6753 -1.9920 C 0 0 0 0 0 0 -0.2365 1.3081 -2.3605 C 0 0 0 0 0 0 0.4163 0.5632 -1.1887 C 0 0 0 0 0 0 -0.4493 0.6418 0.0694 C 0 0 0 0 0 0 -0.6384 2.0988 0.5055 C 0 0 0 0 0 0 1.3121 5.8023 -6.4528 H 0 0 0 0 0 0 0.8187 5.2508 -8.0506 H 0 0 0 0 0 0 -0.3563 6.0086 -6.9792 H 0 0 0 0 0 0 0.0517 1.4917 -5.9787 H 0 0 0 0 0 0 3.5831 1.3081 -7.3018 H 0 0 0 0 0 0 4.9010 -0.7568 -7.1199 H 0 0 0 0 0 0 3.9656 -2.7553 -5.9635 H 0 0 0 0 0 0 1.6734 -2.6600 -4.9848 H 0 0 0 0 0 0 -2.1331 5.7307 -4.5498 H 0 0 0 0 0 0 -3.0420 7.8448 -3.7245 H 0 0 0 0 0 0 -3.2280 8.2634 -1.2777 H 0 0 0 0 0 0 -2.4901 6.5099 0.3275 H 0 0 0 0 0 0 0.5066 1.4132 -3.1519 H 0 0 0 0 0 0 -1.0425 0.6940 -2.7659 H 0 0 0 0 0 0 0.6047 -0.4748 -1.4662 H 0 0 0 0 0 0 1.3908 1.0057 -0.9763 H 0 0 0 0 0 0 -1.4237 0.1995 -0.1419 H 0 0 0 0 0 0 -0.0103 0.0610 0.8806 H 0 0 0 0 0 0 0.2875 2.4742 0.9421 H 0 0 0 0 0 0 -1.3964 2.1553 1.2878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03509952 > 2_S_14_4_1_3 > -27.5293 > 0.00014173 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC03509952-1889 $$$$ ZINC03509954 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.7650 0.2794 4.6175 C 0 0 0 0 0 0 0.3772 0.6568 5.1641 C 0 0 2 0 0 0 0.4403 1.6833 5.5319 H 0 0 0 0 0 0 -0.0732 -0.2517 6.3294 C 0 0 0 0 0 0 0.5298 -1.2990 6.5581 O 0 0 0 0 0 0 -1.1274 0.1768 7.0434 N 0 0 0 0 0 0 -1.8000 -0.4448 8.1282 C 0 0 0 0 0 0 -1.2422 -1.4664 8.9353 C 0 0 0 0 0 0 -1.9864 -2.0129 9.9997 C 0 0 0 0 0 0 -3.2854 -1.5417 10.2712 C 0 0 0 0 0 0 -3.8390 -0.5183 9.4784 C 0 0 0 0 0 0 -3.0968 0.0281 8.4149 C 0 0 0 0 0 0 -3.6330 1.0146 7.6572 F 0 0 0 0 0 0 -0.5474 0.5645 4.0806 O 0 0 0 0 0 0 -1.6964 1.2703 4.0747 C 0 0 0 0 0 0 -2.0331 2.0321 4.9836 O 0 0 0 0 0 0 -2.5314 0.9743 2.8805 C 0 0 0 0 0 0 -3.8111 0.3652 3.0277 C 0 0 0 0 0 0 -4.3510 -0.0075 4.2894 C 0 0 0 0 0 0 -5.6161 -0.6150 4.3828 C 0 0 0 0 0 0 -6.3616 -0.8616 3.2193 C 0 0 0 0 0 0 -5.8329 -0.4959 1.9694 C 0 0 0 0 0 0 -4.5691 0.1142 1.8541 C 0 0 0 0 0 0 -4.1303 0.4358 0.6258 N 0 0 0 0 0 0 -2.9314 1.0193 0.4861 C 0 0 0 0 0 0 -2.0749 1.3068 1.5723 C 0 0 0 0 0 0 -0.7339 2.0158 1.3330 C 0 0 0 0 0 0 -0.3000 2.0853 -0.1384 C 0 0 0 0 0 0 -1.4733 2.4231 -1.0581 C 0 0 0 0 0 0 -2.5618 1.3512 -0.9505 C 0 0 0 0 0 0 2.0753 0.9650 3.8294 H 0 0 0 0 0 0 2.5197 0.3123 5.4041 H 0 0 0 0 0 0 1.7648 -0.7289 4.2012 H 0 0 0 0 0 0 -1.5783 1.0152 6.6919 H 0 0 0 0 0 0 -0.2454 -1.8430 8.7614 H 0 0 0 0 0 0 -1.5561 -2.7949 10.6091 H 0 0 0 0 0 0 -3.8546 -1.9619 11.0880 H 0 0 0 0 0 0 -4.8325 -0.1481 9.6826 H 0 0 0 0 0 0 -3.8184 0.1646 5.2120 H 0 0 0 0 0 0 -6.0146 -0.8897 5.3504 H 0 0 0 0 0 0 -7.3345 -1.3276 3.2833 H 0 0 0 0 0 0 -6.3978 -0.6804 1.0693 H 0 0 0 0 0 0 0.0695 1.5329 1.8873 H 0 0 0 0 0 0 -0.8229 3.0296 1.7265 H 0 0 0 0 0 0 0.1109 1.1195 -0.4372 H 0 0 0 0 0 0 0.5071 2.8094 -0.2573 H 0 0 0 0 0 0 -1.8877 3.3904 -0.7711 H 0 0 0 0 0 0 -1.1409 2.5173 -2.0920 H 0 0 0 0 0 0 -3.4513 1.6732 -1.4937 H 0 0 0 0 0 0 -2.2231 0.4304 -1.4261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03509954 > 2_R_14_4_1_3 > -26.5711 > 5.78772e-05 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC03509954-1890 $$$$ ZINC03510009 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.9683 6.6732 -3.1874 C 0 0 0 0 0 0 -3.3693 7.5698 -2.2889 C 0 0 0 0 0 0 -2.2243 7.1727 -1.5773 C 0 0 0 0 0 0 -1.6612 5.8929 -1.7428 C 0 0 0 0 0 0 -2.2625 4.9823 -2.6507 C 0 0 0 0 0 0 -3.4203 5.3902 -3.3686 C 0 0 0 0 0 0 -1.6644 3.6980 -2.8067 C 0 0 0 0 0 0 -0.5022 3.3838 -2.0417 C 0 0 0 0 0 0 -0.0096 4.3742 -1.1620 C 0 0 0 0 0 0 -0.5655 5.5866 -1.0294 N 0 0 0 0 0 0 1.2082 4.1480 -0.2805 C 0 0 0 0 0 0 1.5218 2.6662 -0.0572 C 0 0 0 0 0 0 1.5266 1.9176 -1.3894 C 0 0 0 0 0 0 0.1627 1.9990 -2.0897 C 0 0 0 0 0 0 -2.2444 2.7041 -3.7508 C 0 0 0 0 0 0 -3.3877 2.2547 -3.6725 O 0 0 0 0 0 0 -1.3808 2.3871 -4.7236 O 0 0 0 0 0 0 -1.7542 1.4523 -5.7301 C 0 0 0 0 0 0 -0.5298 1.0762 -6.5704 C 0 0 0 0 0 0 -0.6719 0.3187 -7.5267 O 0 0 0 0 0 0 0.6453 1.6041 -6.1877 N 0 0 0 0 0 0 1.9522 1.4225 -6.7092 C 0 0 0 0 0 0 2.2464 0.8004 -7.9469 C 0 0 0 0 0 0 3.5831 0.6799 -8.3764 C 0 0 0 0 0 0 4.6315 1.1803 -7.5802 C 0 0 0 0 0 0 4.3418 1.8051 -6.3520 C 0 0 0 0 0 0 3.0074 1.9260 -5.9216 C 0 0 0 0 0 0 2.7310 2.5275 -4.7388 F 0 0 0 0 0 0 -4.8521 6.9684 -3.7374 H 0 0 0 0 0 0 -3.7852 8.5566 -2.1438 H 0 0 0 0 0 0 -1.7565 7.8537 -0.8838 H 0 0 0 0 0 0 -3.9186 4.7339 -4.0659 H 0 0 0 0 0 0 2.0573 4.6379 -0.7578 H 0 0 0 0 0 0 1.0634 4.6429 0.6809 H 0 0 0 0 0 0 0.7662 2.2302 0.5976 H 0 0 0 0 0 0 2.4798 2.5582 0.4515 H 0 0 0 0 0 0 1.8131 0.8748 -1.2471 H 0 0 0 0 0 0 2.2891 2.3571 -2.0348 H 0 0 0 0 0 0 0.3093 1.6603 -3.1130 H 0 0 0 0 0 0 -0.5213 1.2905 -1.6198 H 0 0 0 0 0 0 -2.1599 0.5402 -5.2879 H 0 0 0 0 0 0 -2.5206 1.8805 -6.3781 H 0 0 0 0 0 0 0.5941 2.1903 -5.3649 H 0 0 0 0 0 0 1.4677 0.4134 -8.5865 H 0 0 0 0 0 0 3.8017 0.2031 -9.3215 H 0 0 0 0 0 0 5.6557 1.0872 -7.9121 H 0 0 0 0 0 0 5.1399 2.1936 -5.7371 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 M END > ZINC03510009 > -25.7354 > 0.000102072 > 1 > ZINC03510009-1891 $$$$ ZINC03510069 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 5.1540 2.1812 -3.2930 C 0 0 0 0 0 0 4.6878 2.4781 -1.9844 O 0 0 0 0 0 0 5.5220 3.1809 -1.1352 C 0 0 0 0 0 0 6.8153 3.6387 -1.5027 C 0 0 0 0 0 0 7.6256 4.3529 -0.5923 C 0 0 0 0 0 0 8.9492 4.9596 -0.5990 C 0 0 0 0 0 0 10.0149 5.1067 -1.5172 C 0 0 0 0 0 0 11.1961 5.7877 -1.1496 C 0 0 0 0 0 0 11.3366 6.3359 0.1432 C 0 0 0 0 0 0 10.2930 6.2057 1.0796 C 0 0 0 0 0 0 9.1258 5.5254 0.6967 C 0 0 0 0 0 0 8.0031 5.2959 1.4650 O 0 0 0 0 0 0 7.0916 4.5924 0.7042 C 0 0 0 0 0 0 5.8188 4.1539 1.0972 C 0 0 0 0 0 0 5.0272 3.4423 0.1655 C 0 0 0 0 0 0 3.7275 2.9431 0.4374 N 0 0 0 0 0 0 2.9421 3.0525 1.5215 C 0 0 0 0 0 0 3.2549 3.6411 2.5530 O 0 0 0 0 0 0 1.5696 2.3780 1.4308 C 0 0 0 0 0 0 1.3437 1.9127 0.1020 O 0 0 0 0 0 0 0.2096 1.2620 -0.1938 C 0 0 0 0 0 0 -0.6734 1.0259 0.6304 O 0 0 0 0 0 0 0.1376 0.8505 -1.6267 C 0 0 0 0 0 0 1.1636 1.1681 -2.5521 C 0 0 0 0 0 0 1.0622 0.7626 -3.8982 C 0 0 0 0 0 0 -0.0609 0.0375 -4.3355 C 0 0 0 0 0 0 -1.0855 -0.2825 -3.4265 C 0 0 0 0 0 0 -0.9870 0.1221 -2.0800 C 0 0 0 0 0 0 -0.1546 -0.3508 -5.6283 F 0 0 0 0 0 0 6.0548 1.5664 -3.2662 H 0 0 0 0 0 0 4.3889 1.6191 -3.8286 H 0 0 0 0 0 0 5.3524 3.0906 -3.8618 H 0 0 0 0 0 0 7.2198 3.4569 -2.4855 H 0 0 0 0 0 0 9.9224 4.6928 -2.5102 H 0 0 0 0 0 0 11.9999 5.8903 -1.8646 H 0 0 0 0 0 0 12.2439 6.8554 0.4158 H 0 0 0 0 0 0 10.3831 6.6188 2.0734 H 0 0 0 0 0 0 5.4836 4.3722 2.0990 H 0 0 0 0 0 0 3.3117 2.4343 -0.3299 H 0 0 0 0 0 0 0.8005 3.0964 1.7202 H 0 0 0 0 0 0 1.5385 1.5494 2.1407 H 0 0 0 0 0 0 2.0369 1.7257 -2.2474 H 0 0 0 0 0 0 1.8445 1.0069 -4.6013 H 0 0 0 0 0 0 -1.9468 -0.8388 -3.7659 H 0 0 0 0 0 0 -1.7829 -0.1311 -1.3930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 15 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03510069 > -3.40818 > 0.000108936 > 1 > ZINC03510069-1892 $$$$ ZINC03513594 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.0100 8.8076 -3.0733 C 0 0 0 0 0 0 -1.4179 9.1432 -1.6938 C 0 0 1 0 0 0 -0.6041 9.8542 -1.8519 H 0 0 0 0 0 0 -2.4526 9.7896 -0.7456 C 0 0 0 0 0 0 -3.6536 9.7122 -0.9995 O 0 0 0 0 0 0 -1.9505 10.4214 0.3302 N 0 0 0 0 0 0 -2.6248 11.0954 1.3844 C 0 0 0 0 0 0 -3.9425 11.6036 1.2757 C 0 0 0 0 0 0 -4.5366 12.2762 2.3616 C 0 0 0 0 0 0 -3.8210 12.4546 3.5607 C 0 0 0 0 0 0 -2.5074 11.9630 3.6721 C 0 0 0 0 0 0 -1.9119 11.2905 2.5873 C 0 0 0 0 0 0 -1.6244 12.1855 5.1368 Cl 0 0 0 0 0 0 -0.9116 7.9301 -1.1387 O 0 0 0 0 0 0 0.0365 7.9246 -0.1698 C 0 0 0 0 0 0 0.5133 8.9574 0.3137 O 0 0 0 0 0 0 0.4378 6.5477 0.2596 C 0 0 0 0 0 0 1.3984 6.3952 1.2825 C 0 0 0 0 0 0 1.7716 5.1018 1.6854 C 0 0 0 0 0 0 1.1707 3.9996 1.0507 C 0 0 0 0 0 0 1.5165 2.6842 1.4256 C 0 0 0 0 0 0 0.9079 1.5894 0.7832 C 0 0 0 0 0 0 -0.0429 1.8114 -0.2303 C 0 0 0 0 0 0 -0.3815 3.1282 -0.5982 C 0 0 0 0 0 0 0.2138 4.2380 0.0303 C 0 0 0 0 0 0 -0.1334 5.4821 -0.3471 N 0 0 0 0 0 0 -2.8047 8.0649 -2.9909 H 0 0 0 0 0 0 -2.4329 9.6939 -3.5475 H 0 0 0 0 0 0 -1.2473 8.4045 -3.7391 H 0 0 0 0 0 0 -0.9504 10.3073 0.4445 H 0 0 0 0 0 0 -4.5162 11.4945 0.3670 H 0 0 0 0 0 0 -5.5437 12.6568 2.2716 H 0 0 0 0 0 0 -4.2764 12.9700 4.3937 H 0 0 0 0 0 0 -0.9026 10.9204 2.6937 H 0 0 0 0 0 0 1.8404 7.2653 1.7495 H 0 0 0 0 0 0 2.5041 4.9609 2.4664 H 0 0 0 0 0 0 2.2454 2.5103 2.2034 H 0 0 0 0 0 0 1.1691 0.5787 1.0675 H 0 0 0 0 0 0 -0.5132 0.9738 -0.7255 H 0 0 0 0 0 0 -1.1105 3.3049 -1.3735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 M END > ZINC03513594 > 2_S_14_4_1_3 > -13.2516 > 0.000126338 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC03513594-1893 $$$$ ZINC03513595 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.6346 -1.7824 2.9136 C 0 0 0 0 0 0 -5.8549 -1.5164 1.4147 C 0 0 2 0 0 0 -6.8304 -1.0370 1.3080 H 0 0 0 0 0 0 -5.8550 -2.8140 0.5757 C 0 0 0 0 0 0 -5.4008 -3.8541 1.0497 O 0 0 0 0 0 0 -6.3765 -2.7155 -0.6600 N 0 0 0 0 0 0 -6.5105 -3.7058 -1.6708 C 0 0 0 0 0 0 -6.5119 -5.0982 -1.4110 C 0 0 0 0 0 0 -6.6670 -6.0180 -2.4667 C 0 0 0 0 0 0 -6.8295 -5.5585 -3.7873 C 0 0 0 0 0 0 -6.8410 -4.1767 -4.0517 C 0 0 0 0 0 0 -6.6863 -3.2558 -2.9974 C 0 0 0 0 0 0 -7.0470 -3.6092 -5.6674 Cl 0 0 0 0 0 0 -4.8216 -0.6333 0.9803 O 0 0 0 0 0 0 -4.9528 0.1348 -0.1291 C 0 0 0 0 0 0 -5.9567 0.1133 -0.8499 O 0 0 0 0 0 0 -3.7603 0.9995 -0.3963 C 0 0 0 0 0 0 -3.7513 1.8312 -1.5366 C 0 0 0 0 0 0 -2.6298 2.6401 -1.7866 C 0 0 0 0 0 0 -1.5506 2.5912 -0.8857 C 0 0 0 0 0 0 -0.4053 3.3866 -1.1000 C 0 0 0 0 0 0 0.6684 3.3285 -0.1913 C 0 0 0 0 0 0 0.5950 2.4774 0.9269 C 0 0 0 0 0 0 -0.5528 1.6872 1.1329 C 0 0 0 0 0 0 -1.6382 1.7287 0.2378 C 0 0 0 0 0 0 -2.7190 0.9603 0.4663 N 0 0 0 0 0 0 -4.6537 -2.2241 3.0954 H 0 0 0 0 0 0 -5.6936 -0.8583 3.4881 H 0 0 0 0 0 0 -6.3849 -2.4689 3.3070 H 0 0 0 0 0 0 -6.6143 -1.7690 -0.9318 H 0 0 0 0 0 0 -6.4009 -5.4853 -0.4087 H 0 0 0 0 0 0 -6.6625 -7.0783 -2.2601 H 0 0 0 0 0 0 -6.9482 -6.2635 -4.5972 H 0 0 0 0 0 0 -6.6975 -2.1991 -3.2219 H 0 0 0 0 0 0 -4.5988 1.8437 -2.2090 H 0 0 0 0 0 0 -2.6005 3.2839 -2.6532 H 0 0 0 0 0 0 -0.3454 4.0404 -1.9575 H 0 0 0 0 0 0 1.5492 3.9360 -0.3515 H 0 0 0 0 0 0 1.4173 2.4290 1.6266 H 0 0 0 0 0 0 -0.6145 1.0319 1.9876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 M END > ZINC03513595 > 2_R_14_4_1_3 > -13.2516 > 9.7117e-05 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC03513595-1894 $$$$ ZINC03513605 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.6812 9.0115 -1.2261 C 0 0 0 0 0 0 -3.4575 10.2165 -0.7207 C 0 0 0 0 0 0 -4.4136 10.8206 -1.5648 C 0 0 0 0 0 0 -5.1499 11.9351 -1.1248 C 0 0 0 0 0 0 -4.9354 12.4503 0.1650 C 0 0 0 0 0 0 -3.9841 11.8545 1.0145 C 0 0 0 0 0 0 -3.2317 10.7356 0.5788 C 0 0 0 0 0 0 -2.2615 10.0809 1.3869 N 0 0 0 0 0 0 -1.7228 10.4212 2.5717 C 0 0 0 0 0 0 -2.0082 11.4323 3.2085 O 0 0 0 0 0 0 -0.6765 9.4578 3.1385 C 0 0 0 0 0 0 -0.4227 8.4151 2.2040 O 0 0 0 0 0 0 0.4691 7.4540 2.5001 C 0 0 0 0 0 0 1.0970 7.4144 3.5602 O 0 0 0 0 0 0 0.6158 6.4402 1.4080 C 0 0 0 0 0 0 1.5183 5.3705 1.5846 C 0 0 0 0 0 0 1.6624 4.4159 0.5652 C 0 0 0 0 0 0 0.8958 4.5626 -0.6041 C 0 0 0 0 0 0 1.0124 3.6250 -1.6515 C 0 0 0 0 0 0 0.2420 3.7789 -2.8191 C 0 0 0 0 0 0 -0.6409 4.8677 -2.9364 C 0 0 0 0 0 0 -0.7505 5.7989 -1.8851 C 0 0 0 0 0 0 0.0094 5.6662 -0.7068 C 0 0 0 0 0 0 -0.1228 6.5775 0.2783 N 0 0 0 0 0 0 -6.3159 12.6647 -2.1649 Cl 0 0 0 0 0 0 -2.8770 8.1410 -0.5987 H 0 0 0 0 0 0 -2.9618 8.7566 -2.2483 H 0 0 0 0 0 0 -1.6090 9.2120 -1.2153 H 0 0 0 0 0 0 -4.5912 10.4341 -2.5575 H 0 0 0 0 0 0 -5.5028 13.3037 0.5053 H 0 0 0 0 0 0 -3.8583 12.2779 1.9988 H 0 0 0 0 0 0 -1.8706 9.2298 1.0060 H 0 0 0 0 0 0 -1.0473 9.0491 4.0802 H 0 0 0 0 0 0 0.2382 10.0144 3.3509 H 0 0 0 0 0 0 2.0927 5.2902 2.4987 H 0 0 0 0 0 0 2.3482 3.5896 0.6811 H 0 0 0 0 0 0 1.6897 2.7881 -1.5644 H 0 0 0 0 0 0 0.3282 3.0621 -3.6252 H 0 0 0 0 0 0 -1.2337 4.9888 -3.8321 H 0 0 0 0 0 0 -1.4266 6.6309 -1.9785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 M END > ZINC03513605 > -21.7312 > 0.000129987 > 1 > ZINC03513605-1895 $$$$ ZINC03513607 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.4378 2.5809 0.8523 C 0 0 0 0 0 0 1.7431 1.8166 0.7064 C 0 0 0 0 0 0 2.7976 2.0867 1.6046 C 0 0 0 0 0 0 4.0180 1.3945 1.4989 C 0 0 0 0 0 0 4.1932 0.4308 0.4913 C 0 0 0 0 0 0 3.1469 0.1546 -0.4080 C 0 0 0 0 0 0 1.9087 0.8360 -0.3044 C 0 0 0 0 0 0 0.8311 0.6106 -1.2067 N 0 0 0 0 0 0 0.5409 -0.4859 -1.9298 C 0 0 0 0 0 0 1.2094 -1.5168 -1.9188 O 0 0 0 0 0 0 -0.7106 -0.4125 -2.8188 C 0 0 0 0 0 0 -1.9054 -0.5008 -2.0454 O 0 0 0 0 0 0 -2.3970 0.5673 -1.3777 C 0 0 0 0 0 0 -1.8506 1.6757 -1.3855 O 0 0 0 0 0 0 -3.6557 0.2716 -0.6231 C 0 0 0 0 0 0 -4.2759 1.3015 0.1166 C 0 0 0 0 0 0 -5.4546 1.0200 0.8280 C 0 0 0 0 0 0 -5.9756 -0.2857 0.7779 C 0 0 0 0 0 0 -7.1562 -0.6104 1.4784 C 0 0 0 0 0 0 -7.6673 -1.9208 1.4209 C 0 0 0 0 0 0 -6.9986 -2.9015 0.6650 C 0 0 0 0 0 0 -5.8207 -2.5679 -0.0316 C 0 0 0 0 0 0 -5.2913 -1.2645 0.0113 C 0 0 0 0 0 0 -4.1641 -0.9808 -0.6668 N 0 0 0 0 0 0 5.3727 -0.2247 0.3836 F 0 0 0 0 0 0 -0.3877 1.8927 1.0370 H 0 0 0 0 0 0 0.4769 3.2824 1.6860 H 0 0 0 0 0 0 0.2223 3.1510 -0.0518 H 0 0 0 0 0 0 2.6786 2.8268 2.3825 H 0 0 0 0 0 0 4.8250 1.6018 2.1860 H 0 0 0 0 0 0 3.3237 -0.5825 -1.1764 H 0 0 0 0 0 0 0.1276 1.3374 -1.2437 H 0 0 0 0 0 0 -0.6905 0.4925 -3.4288 H 0 0 0 0 0 0 -0.6968 -1.2515 -3.5151 H 0 0 0 0 0 0 -3.8485 2.2952 0.1324 H 0 0 0 0 0 0 -5.9475 1.7921 1.4001 H 0 0 0 0 0 0 -7.6720 0.1394 2.0600 H 0 0 0 0 0 0 -8.5722 -2.1754 1.9568 H 0 0 0 0 0 0 -7.3870 -3.9090 0.6187 H 0 0 0 0 0 0 -5.3031 -3.3156 -0.6120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 M END > ZINC03513607 > -17.6463 > 0.000115068 > 1 > ZINC03513607-1896 $$$$ ZINC03513609 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -7.1042 11.5126 -0.6879 C 0 0 0 0 0 0 -5.6850 11.1533 -0.2969 C 0 0 0 0 0 0 -5.2137 9.8333 -0.4444 C 0 0 0 0 0 0 -3.8930 9.5099 -0.0783 C 0 0 0 0 0 0 -3.0288 10.4966 0.4430 C 0 0 0 0 0 0 -3.5069 11.8230 0.5833 C 0 0 0 0 0 0 -4.8272 12.1466 0.2166 C 0 0 0 0 0 0 -5.2727 13.4182 0.3551 F 0 0 0 0 0 0 -1.7105 10.0815 0.7779 N 0 0 0 0 0 0 -0.7265 10.7283 1.4305 C 0 0 0 0 0 0 -0.8152 11.8694 1.8762 O 0 0 0 0 0 0 0.5812 9.9535 1.6214 C 0 0 0 0 0 0 0.4397 8.6504 1.0732 O 0 0 0 0 0 0 1.4531 7.7720 1.1273 C 0 0 0 0 0 0 2.5455 8.0211 1.6406 O 0 0 0 0 0 0 1.1022 6.4613 0.4952 C 0 0 0 0 0 0 2.0565 5.4228 0.4762 C 0 0 0 0 0 0 1.7229 4.1947 -0.1186 C 0 0 0 0 0 0 0.4409 4.0448 -0.6777 C 0 0 0 0 0 0 0.0657 2.8281 -1.2849 C 0 0 0 0 0 0 -1.2197 2.6898 -1.8417 C 0 0 0 0 0 0 -2.1252 3.7655 -1.7907 C 0 0 0 0 0 0 -1.7423 4.9770 -1.1822 C 0 0 0 0 0 0 -0.4621 5.1378 -0.6186 C 0 0 0 0 0 0 -0.1324 6.3109 -0.0451 N 0 0 0 0 0 0 -7.6390 11.9171 0.1720 H 0 0 0 0 0 0 -7.0967 12.2713 -1.4710 H 0 0 0 0 0 0 -7.6531 10.6457 -1.0556 H 0 0 0 0 0 0 -5.8612 9.0636 -0.8384 H 0 0 0 0 0 0 -3.5507 8.4918 -0.1991 H 0 0 0 0 0 0 -2.8851 12.6178 0.9644 H 0 0 0 0 0 0 -1.4554 9.1374 0.5172 H 0 0 0 0 0 0 0.8116 9.9006 2.6869 H 0 0 0 0 0 0 1.3909 10.4934 1.1273 H 0 0 0 0 0 0 3.0335 5.5762 0.9164 H 0 0 0 0 0 0 2.4385 3.3861 -0.1440 H 0 0 0 0 0 0 0.7585 2.0005 -1.3261 H 0 0 0 0 0 0 -1.5116 1.7583 -2.3087 H 0 0 0 0 0 0 -3.1126 3.6621 -2.2180 H 0 0 0 0 0 0 -2.4344 5.8024 -1.1430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC03513609 > -14.9386 > 0.000121149 > 1 > ZINC03513609-1897 $$$$ ZINC03513673 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.5091 -3.2390 -3.2027 C 0 0 0 0 0 0 -4.5396 -2.8325 -2.1350 C 0 0 1 0 0 0 -5.4850 -2.6459 -2.6490 H 0 0 0 0 0 0 -4.7721 -3.9364 -1.0795 C 0 0 0 0 0 0 -4.0406 -4.9251 -1.0495 O 0 0 0 0 0 0 -5.8036 -3.7463 -0.2411 N 0 0 0 0 0 0 -6.2295 -4.5256 0.8661 C 0 0 0 0 0 0 -5.9389 -5.9027 1.0189 C 0 0 0 0 0 0 -6.4141 -6.6045 2.1416 C 0 0 0 0 0 0 -7.1849 -5.9395 3.1113 C 0 0 0 0 0 0 -7.4870 -4.5731 2.9591 C 0 0 0 0 0 0 -7.0140 -3.8559 1.8321 C 0 0 0 0 0 0 -7.2700 -2.5182 1.6083 O 0 0 0 0 0 0 -8.0005 -1.7970 2.5889 C 0 0 0 0 0 0 -6.0601 -8.2821 2.3282 Cl 0 0 0 0 0 0 -4.0602 -1.6406 -1.5132 O 0 0 0 0 0 0 -4.9004 -0.7544 -0.9257 C 0 0 0 0 0 0 -6.1242 -0.9133 -0.8820 O 0 0 0 0 0 0 -4.1981 0.4232 -0.3255 C 0 0 0 0 0 0 -4.9533 1.4101 0.3439 C 0 0 0 0 0 0 -4.2924 2.5139 0.9088 C 0 0 0 0 0 0 -2.8934 2.5951 0.7869 C 0 0 0 0 0 0 -2.1908 3.6861 1.3404 C 0 0 0 0 0 0 -0.7906 3.7556 1.2122 C 0 0 0 0 0 0 -0.0975 2.7368 0.5325 C 0 0 0 0 0 0 -0.8076 1.6517 -0.0173 C 0 0 0 0 0 0 -2.2073 1.5609 0.0985 C 0 0 0 0 0 0 -2.8529 0.5102 -0.4397 N 0 0 0 0 0 0 -2.5290 -3.4151 -2.7572 H 0 0 0 0 0 0 -3.8103 -4.1545 -3.7129 H 0 0 0 0 0 0 -3.3967 -2.4592 -3.9553 H 0 0 0 0 0 0 -6.2724 -2.8504 -0.3225 H 0 0 0 0 0 0 -5.3593 -6.4422 0.2854 H 0 0 0 0 0 0 -7.5480 -6.4827 3.9715 H 0 0 0 0 0 0 -8.0856 -4.0997 3.7215 H 0 0 0 0 0 0 -9.0097 -2.1939 2.7064 H 0 0 0 0 0 0 -7.4917 -1.8075 3.5538 H 0 0 0 0 0 0 -8.0900 -0.7569 2.2754 H 0 0 0 0 0 0 -6.0284 1.3133 0.4181 H 0 0 0 0 0 0 -4.8499 3.2813 1.4250 H 0 0 0 0 0 0 -2.7195 4.4695 1.8628 H 0 0 0 0 0 0 -0.2468 4.5900 1.6352 H 0 0 0 0 0 0 0.9775 2.7858 0.4322 H 0 0 0 0 0 0 -0.2820 0.8670 -0.5388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC03513673 > 2_S_16_4_1_3 > -21.4449 > 0.000124836 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03513673-1898 $$$$ ZINC03513717 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.3606 -4.6494 2.9874 C 0 0 0 0 0 0 2.9408 -4.3065 1.5478 C 0 0 1 0 0 0 1.9923 -4.8124 1.3550 H 0 0 0 0 0 0 2.7365 -2.7898 1.3349 C 0 0 0 0 0 0 3.1916 -1.9870 2.1480 O 0 0 0 0 0 0 2.0445 -2.4380 0.2368 N 0 0 0 0 0 0 1.6982 -1.1473 -0.2428 C 0 0 0 0 0 0 1.6519 0.0088 0.5740 C 0 0 0 0 0 0 1.2807 1.2515 0.0243 C 0 0 0 0 0 0 0.9461 1.3504 -1.3386 C 0 0 0 0 0 0 0.9789 0.2037 -2.1532 C 0 0 0 0 0 0 1.3495 -1.0402 -1.6064 C 0 0 0 0 0 0 0.4907 2.8724 -2.0091 Cl 0 0 0 0 0 0 3.9529 -4.8080 0.6760 O 0 0 0 0 0 0 3.7096 -5.0689 -0.6318 C 0 0 0 0 0 0 2.6117 -4.8756 -1.1660 O 0 0 0 0 0 0 4.9020 -5.6045 -1.3616 C 0 0 0 0 0 0 4.7934 -5.9058 -2.7363 C 0 0 0 0 0 0 5.9148 -6.4063 -3.4192 C 0 0 0 0 0 0 7.1120 -6.5896 -2.7038 C 0 0 0 0 0 0 8.2614 -7.0891 -3.3517 C 0 0 0 0 0 0 9.4537 -7.2677 -2.6249 C 0 0 0 0 0 0 9.4944 -6.9474 -1.2552 C 0 0 0 0 0 0 8.3416 -6.4497 -0.6167 C 0 0 0 0 0 0 7.1387 -6.2628 -1.3231 C 0 0 0 0 0 0 6.0567 -5.7859 -0.6808 N 0 0 0 0 0 0 3.4441 -5.7271 3.1248 H 0 0 0 0 0 0 4.3279 -4.2078 3.2315 H 0 0 0 0 0 0 2.6343 -4.2757 3.7098 H 0 0 0 0 0 0 1.8276 -3.2122 -0.3791 H 0 0 0 0 0 0 1.8911 -0.0322 1.6261 H 0 0 0 0 0 0 1.2511 2.1306 0.6509 H 0 0 0 0 0 0 0.7190 0.2809 -3.1986 H 0 0 0 0 0 0 1.3697 -1.9095 -2.2479 H 0 0 0 0 0 0 3.8567 -5.7527 -3.2554 H 0 0 0 0 0 0 5.8553 -6.6437 -4.4711 H 0 0 0 0 0 0 8.2340 -7.3354 -4.4029 H 0 0 0 0 0 0 10.3382 -7.6498 -3.1172 H 0 0 0 0 0 0 10.4079 -7.0821 -0.6936 H 0 0 0 0 0 0 8.3668 -6.2013 0.4328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 M END > ZINC03513717 > 2_S_14_4_1_3 > -18.2213 > 0.000110104 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC03513717-1899 $$$$ ZINC03513718 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.6729 -1.7667 2.8884 C 0 0 0 0 0 0 -5.8694 -1.5033 1.3857 C 0 0 2 0 0 0 -6.8425 -1.0230 1.2628 H 0 0 0 0 0 0 -5.8579 -2.8025 0.5494 C 0 0 0 0 0 0 -5.4094 -3.8414 1.0315 O 0 0 0 0 0 0 -6.3629 -2.7066 -0.6933 N 0 0 0 0 0 0 -6.4867 -3.6985 -1.7015 C 0 0 0 0 0 0 -6.6512 -3.2488 -3.0293 C 0 0 0 0 0 0 -6.7973 -4.1719 -4.0830 C 0 0 0 0 0 0 -6.7883 -5.5534 -3.8166 C 0 0 0 0 0 0 -6.6368 -6.0111 -2.4949 C 0 0 0 0 0 0 -6.4904 -5.0903 -1.4391 C 0 0 0 0 0 0 -6.9688 -6.6823 -5.1075 Cl 0 0 0 0 0 0 -4.8284 -0.6223 0.9659 O 0 0 0 0 0 0 -4.9414 0.1445 -0.1462 C 0 0 0 0 0 0 -5.9340 0.1239 -0.8826 O 0 0 0 0 0 0 -3.7443 1.0084 -0.3951 C 0 0 0 0 0 0 -3.7215 1.8481 -1.5294 C 0 0 0 0 0 0 -2.5956 2.6562 -1.7617 C 0 0 0 0 0 0 -1.5259 2.5984 -0.8501 C 0 0 0 0 0 0 -0.3767 3.3927 -1.0467 C 0 0 0 0 0 0 0.6874 3.3255 -0.1275 C 0 0 0 0 0 0 0.6005 2.4665 0.9838 C 0 0 0 0 0 0 -0.5511 1.6775 1.1721 C 0 0 0 0 0 0 -1.6270 1.7280 0.2662 C 0 0 0 0 0 0 -2.7120 0.9607 0.4778 N 0 0 0 0 0 0 -5.7401 -0.8415 3.4602 H 0 0 0 0 0 0 -6.4300 -2.4518 3.2712 H 0 0 0 0 0 0 -4.6955 -2.2089 3.0865 H 0 0 0 0 0 0 -6.5971 -1.7612 -0.9710 H 0 0 0 0 0 0 -6.6599 -2.1918 -3.2536 H 0 0 0 0 0 0 -6.9167 -3.8222 -5.0978 H 0 0 0 0 0 0 -6.6347 -7.0714 -2.2895 H 0 0 0 0 0 0 -6.3882 -5.4768 -0.4360 H 0 0 0 0 0 0 -4.5621 1.8677 -2.2100 H 0 0 0 0 0 0 -2.5558 3.3065 -2.6231 H 0 0 0 0 0 0 -0.3064 4.0527 -1.8987 H 0 0 0 0 0 0 1.5712 3.9321 -0.2740 H 0 0 0 0 0 0 1.4155 2.4111 1.6915 H 0 0 0 0 0 0 -0.6231 1.0162 2.0214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 M END > ZINC03513718 > 2_R_14_4_1_3 > -18.2223 > 0.000114434 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC03513718-1900 $$$$ ZINC03513744 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.6291 3.1230 -0.8713 C 0 0 0 0 0 0 -0.5258 2.1752 -0.4104 C 0 0 0 0 0 0 0.3594 2.5813 0.6231 C 0 0 0 0 0 0 1.3897 1.7041 1.0409 C 0 0 0 0 0 0 1.5315 0.4363 0.4502 C 0 0 0 0 0 0 0.6532 0.0350 -0.5702 C 0 0 0 0 0 0 -0.3698 0.8967 -1.0059 C 0 0 0 0 0 0 -1.4042 0.3490 -2.2787 Cl 0 0 0 0 0 0 0.1851 3.8833 1.1731 N 0 0 0 0 0 0 0.6775 4.4390 2.2949 C 0 0 0 0 0 0 1.4319 3.8756 3.0841 O 0 0 0 0 0 0 0.2406 5.8780 2.5816 C 0 0 0 0 0 0 -0.7502 6.2764 1.6414 O 0 0 0 0 0 0 -1.2806 7.5094 1.7084 C 0 0 0 0 0 0 -0.9515 8.3445 2.5533 O 0 0 0 0 0 0 -2.3086 7.7578 0.6485 C 0 0 0 0 0 0 -2.9483 9.0141 0.5966 C 0 0 0 0 0 0 -3.9141 9.2541 -0.3936 C 0 0 0 0 0 0 -4.2112 8.2251 -1.3043 C 0 0 0 0 0 0 -5.1763 8.4270 -2.3131 C 0 0 0 0 0 0 -5.4689 7.3919 -3.2206 C 0 0 0 0 0 0 -4.7975 6.1601 -3.1172 C 0 0 0 0 0 0 -3.8352 5.9680 -2.1066 C 0 0 0 0 0 0 -3.5246 6.9884 -1.1871 C 0 0 0 0 0 0 -2.5972 6.7680 -0.2332 N 0 0 0 0 0 0 -2.3550 2.6524 -1.5315 H 0 0 0 0 0 0 -2.1896 3.5076 -0.0186 H 0 0 0 0 0 0 -1.1936 3.9681 -1.4051 H 0 0 0 0 0 0 2.0944 1.9813 1.8103 H 0 0 0 0 0 0 2.3196 -0.2256 0.7781 H 0 0 0 0 0 0 0.7659 -0.9374 -1.0269 H 0 0 0 0 0 0 -0.4596 4.4894 0.6835 H 0 0 0 0 0 0 -0.1510 5.9334 3.5990 H 0 0 0 0 0 0 1.1136 6.5304 2.5215 H 0 0 0 0 0 0 -2.6944 9.7826 1.3155 H 0 0 0 0 0 0 -4.4154 10.2092 -0.4502 H 0 0 0 0 0 0 -5.6938 9.3715 -2.3948 H 0 0 0 0 0 0 -6.2086 7.5418 -3.9961 H 0 0 0 0 0 0 -5.0199 5.3626 -3.8121 H 0 0 0 0 0 0 -3.3247 5.0235 -2.0311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC03513744 > -16.7362 > 8.80039e-05 > 1 > ZINC03513744-1901 $$$$ ZINC03513753 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.0802 0.0866 1.3620 C 0 0 0 0 0 0 1.3392 0.1240 0.8204 C 0 0 0 0 0 0 2.4177 -0.0651 1.7103 C 0 0 0 0 0 0 3.7424 -0.0392 1.2378 C 0 0 0 0 0 0 3.9955 0.1729 -0.1285 C 0 0 0 0 0 0 2.9253 0.3627 -1.0228 C 0 0 0 0 0 0 1.5865 0.3465 -0.5575 C 0 0 0 0 0 0 0.4576 0.5221 -1.4068 N 0 0 0 0 0 0 0.3725 0.9186 -2.6893 C 0 0 0 0 0 0 1.3326 1.2099 -3.3979 O 0 0 0 0 0 0 -1.0386 1.0078 -3.2763 C 0 0 0 0 0 0 -2.0010 0.7433 -2.2620 O 0 0 0 0 0 0 -3.3114 0.7696 -2.5596 C 0 0 0 0 0 0 -3.7464 1.0116 -3.6873 O 0 0 0 0 0 0 -4.1820 0.4729 -1.3780 C 0 0 0 0 0 0 -5.5827 0.4632 -1.5456 C 0 0 0 0 0 0 -6.4060 0.1867 -0.4426 C 0 0 0 0 0 0 -5.7994 -0.0719 0.7990 C 0 0 0 0 0 0 -6.5920 -0.3532 1.9315 C 0 0 0 0 0 0 -5.9773 -0.6106 3.1710 C 0 0 0 0 0 0 -4.5746 -0.5858 3.2750 C 0 0 0 0 0 0 -3.7915 -0.3040 2.1385 C 0 0 0 0 0 0 -4.3832 -0.0437 0.8873 C 0 0 0 0 0 0 -3.6006 0.2216 -0.1783 N 0 0 0 0 0 0 5.6206 0.1952 -0.7067 Cl 0 0 0 0 0 0 -0.6434 -0.7249 0.8995 H 0 0 0 0 0 0 -0.0915 -0.0712 2.4407 H 0 0 0 0 0 0 -0.5953 1.0262 1.1576 H 0 0 0 0 0 0 2.2372 -0.2323 2.7622 H 0 0 0 0 0 0 4.5665 -0.1846 1.9207 H 0 0 0 0 0 0 3.1653 0.5131 -2.0637 H 0 0 0 0 0 0 -0.4460 0.3665 -0.9805 H 0 0 0 0 0 0 -1.1854 2.0054 -3.6943 H 0 0 0 0 0 0 -1.1282 0.2860 -4.0900 H 0 0 0 0 0 0 -6.0145 0.6679 -2.5170 H 0 0 0 0 0 0 -7.4807 0.1747 -0.5502 H 0 0 0 0 0 0 -7.6692 -0.3726 1.8547 H 0 0 0 0 0 0 -6.5814 -0.8267 4.0424 H 0 0 0 0 0 0 -4.0996 -0.7828 4.2257 H 0 0 0 0 0 0 -2.7186 -0.2854 2.2216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 M END > ZINC03513753 > -18.9996 > 8.50961e-05 > 1 > ZINC03513753-1902 $$$$ ZINC03516692 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.3270 2.2054 4.4712 C 0 0 0 0 0 0 -3.8589 1.1726 3.4501 C 0 0 1 0 0 0 -3.4023 1.4364 2.0033 C 0 0 0 0 0 0 -3.5836 2.4843 1.3830 O 0 0 0 0 0 0 -2.7159 0.3808 1.5543 N 0 0 0 0 0 0 -2.5109 -0.5027 2.5372 C 0 0 0 0 0 0 -1.8744 -1.5505 2.4651 O 0 0 0 0 0 0 -3.0854 -0.0448 3.6483 N 0 0 0 0 0 0 -2.0340 0.3360 0.2589 C 0 0 0 0 0 0 -0.5896 0.8032 0.3392 C 0 0 0 0 0 0 0.4541 -0.1300 0.4956 C 0 0 0 0 0 0 1.7894 0.3077 0.5909 C 0 0 0 0 0 0 2.1005 1.6901 0.5342 C 0 0 0 0 0 0 1.0463 2.6176 0.3825 C 0 0 0 0 0 0 -0.2876 2.1785 0.2868 C 0 0 0 0 0 0 1.3125 3.9448 0.3320 F 0 0 0 0 0 0 3.3811 2.1953 0.6231 O 0 0 0 0 0 0 4.4582 1.2809 0.7593 C 0 0 0 0 0 0 -5.3940 0.9235 3.5527 C 0 0 0 0 0 0 -5.8447 -0.3774 3.9141 C 0 0 0 0 0 0 -7.2074 -0.6867 4.0418 C 0 0 0 0 0 0 -8.1709 0.3025 3.8173 C 0 0 0 0 0 0 -7.7717 1.6030 3.4649 C 0 0 0 0 0 0 -6.3907 1.9331 3.3274 C 0 0 0 0 0 0 -6.0838 3.2716 2.9670 C 0 0 0 0 0 0 -7.0903 4.2321 2.7545 C 0 0 0 0 0 0 -8.4415 3.8828 2.8978 C 0 0 0 0 0 0 -8.7792 2.5675 3.2526 C 0 0 0 0 0 0 -3.8130 3.1750 4.4142 H 0 0 0 0 0 0 -3.4692 1.8483 5.4913 H 0 0 0 0 0 0 -2.2596 2.3854 4.3339 H 0 0 0 0 0 0 -3.0472 -0.5388 4.5242 H 0 0 0 0 0 0 -2.5684 0.9439 -0.4739 H 0 0 0 0 0 0 -2.0652 -0.6834 -0.1298 H 0 0 0 0 0 0 0.2329 -1.1871 0.5530 H 0 0 0 0 0 0 2.5578 -0.4398 0.7115 H 0 0 0 0 0 0 -1.0770 2.9082 0.1762 H 0 0 0 0 0 0 5.3956 1.8351 0.8055 H 0 0 0 0 0 0 4.3740 0.6995 1.6783 H 0 0 0 0 0 0 4.5176 0.6043 -0.0942 H 0 0 0 0 0 0 -5.1601 -1.1884 4.1069 H 0 0 0 0 0 0 -7.5141 -1.6861 4.3151 H 0 0 0 0 0 0 -9.2184 0.0580 3.9188 H 0 0 0 0 0 0 -5.0766 3.6172 2.8279 H 0 0 0 0 0 0 -6.8202 5.2405 2.4757 H 0 0 0 0 0 0 -9.2150 4.6190 2.7335 H 0 0 0 0 0 0 -9.8208 2.3019 3.3603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03516692 > 2_R_8_3_19_1 > 19.3053 > 8.2005e-05 > 1 > 2_R_8_3_19_1 > 2_R_8_3_19_1 > ZINC03516692-1903 $$$$ ZINC03516693 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.7264 6.0318 1.3872 C 0 0 0 0 0 0 0.1216 5.4659 0.0810 C 0 0 2 0 0 0 0.5122 6.2590 -1.1799 C 0 0 0 0 0 0 1.6658 6.4884 -1.5436 O 0 0 0 0 0 0 -0.5924 6.7206 -1.7746 N 0 0 0 0 0 0 -1.6704 6.4833 -1.0194 C 0 0 0 0 0 0 -2.8261 6.8235 -1.2574 O 0 0 0 0 0 0 -1.2864 5.8362 0.0798 N 0 0 0 0 0 0 -0.5873 7.6146 -2.9347 C 0 0 0 0 0 0 -0.6021 9.0837 -2.5440 C 0 0 0 0 0 0 -1.8182 9.7919 -2.4784 C 0 0 0 0 0 0 -1.8306 11.1473 -2.0956 C 0 0 0 0 0 0 -0.6230 11.8150 -1.7685 C 0 0 0 0 0 0 0.5900 11.0943 -1.8325 C 0 0 0 0 0 0 0.6008 9.7400 -2.2158 C 0 0 0 0 0 0 1.7585 11.7039 -1.5192 F 0 0 0 0 0 0 -0.5546 13.1376 -1.3828 O 0 0 0 0 0 0 -1.7592 13.8864 -1.3275 C 0 0 0 0 0 0 0.3318 3.9315 -0.0933 C 0 0 0 0 0 0 -0.8171 3.0918 -0.1272 C 0 0 0 0 0 0 -0.7200 1.6992 -0.2684 C 0 0 0 0 0 0 0.5374 1.0950 -0.3745 C 0 0 0 0 0 0 1.6996 1.8842 -0.3392 C 0 0 0 0 0 0 1.6184 3.3016 -0.1999 C 0 0 0 0 0 0 2.8455 4.0152 -0.1756 C 0 0 0 0 0 0 4.0867 3.3606 -0.2831 C 0 0 0 0 0 0 4.1399 1.9651 -0.4176 C 0 0 0 0 0 0 2.9448 1.2296 -0.4457 C 0 0 0 0 0 0 1.7890 5.8392 1.5029 H 0 0 0 0 0 0 0.5995 7.1139 1.4467 H 0 0 0 0 0 0 0.2372 5.5974 2.2591 H 0 0 0 0 0 0 -1.9296 5.5652 0.8046 H 0 0 0 0 0 0 0.2839 7.4184 -3.5628 H 0 0 0 0 0 0 -1.4537 7.3965 -3.5617 H 0 0 0 0 0 0 -2.7494 9.2943 -2.7127 H 0 0 0 0 0 0 -2.7833 11.6517 -2.0568 H 0 0 0 0 0 0 1.5413 9.2090 -2.2522 H 0 0 0 0 0 0 -2.4557 13.4683 -0.5995 H 0 0 0 0 0 0 -1.5334 14.9069 -1.0181 H 0 0 0 0 0 0 -2.2424 13.9379 -2.3041 H 0 0 0 0 0 0 -1.8179 3.4859 -0.0464 H 0 0 0 0 0 0 -1.6137 1.0922 -0.2931 H 0 0 0 0 0 0 0.6051 0.0220 -0.4815 H 0 0 0 0 0 0 2.8916 5.0844 -0.0855 H 0 0 0 0 0 0 5.0008 3.9364 -0.2665 H 0 0 0 0 0 0 5.0922 1.4617 -0.5017 H 0 0 0 0 0 0 2.9898 0.1554 -0.5511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03516693 > 2_S_8_3_19_1 > 19.3053 > 7.13002e-05 > 1 > 2_S_8_3_19_1 > 2_S_8_3_19_1 > ZINC03516693-1904 $$$$ ZINC03517228 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 -4.3604 -6.9132 1.4953 C 0 0 0 0 0 0 -4.7392 -6.2202 0.1711 C 0 0 1 0 0 0 -3.9566 -6.4127 -0.5659 H 0 0 0 0 0 0 -6.0854 -6.7455 -0.3807 C 0 0 0 0 0 0 -6.9934 -5.5609 -0.2436 C 0 0 0 0 0 0 -8.3780 -5.5432 -0.4838 C 0 0 0 0 0 0 -9.0795 -4.3413 -0.2598 C 0 0 0 0 0 0 -8.3969 -3.1969 0.2093 C 0 0 0 0 0 0 -7.0057 -3.2337 0.4475 C 0 0 0 0 0 0 -6.2997 -4.4340 0.1918 C 0 0 0 0 0 0 -4.9202 -4.7617 0.3456 N 0 0 0 0 0 0 -3.8432 -3.9336 0.4254 C 0 0 0 0 0 0 -2.6971 -4.3830 0.5003 O 0 0 0 0 0 0 -4.0196 -2.4127 0.3842 C 0 0 0 0 0 0 -2.4857 -1.4601 0.1363 S 0 0 0 0 0 0 -3.1798 0.1548 0.2177 C 0 0 0 0 0 0 -4.4736 0.4889 0.3936 N 0 0 0 0 0 0 -4.5630 1.9118 0.3926 N 0 0 0 0 0 0 -3.3397 2.3417 0.2190 C 0 0 0 0 0 0 -2.5160 1.2941 0.1150 N 0 0 0 0 0 0 -1.2429 1.6972 -0.0647 C 0 0 0 0 0 0 -0.0413 1.0143 -0.2238 C 0 0 0 0 0 0 1.1049 1.8211 -0.3899 C 0 0 0 0 0 0 1.0230 3.2318 -0.3924 C 0 0 0 0 0 0 -0.2077 3.9056 -0.2290 C 0 0 0 0 0 0 -1.3332 3.1046 -0.0658 C 0 0 0 0 0 0 -2.6402 3.4838 0.1113 N 0 0 0 0 0 0 -2.9538 4.4407 0.1457 H 0 0 0 0 0 0 -5.1121 -6.7348 2.2650 H 0 0 0 0 0 0 -4.2695 -7.9911 1.3606 H 0 0 0 0 0 0 -3.4037 -6.5542 1.8761 H 0 0 0 0 0 0 -6.4716 -7.6006 0.1753 H 0 0 0 0 0 0 -6.0043 -7.0229 -1.4323 H 0 0 0 0 0 0 -8.8948 -6.4290 -0.8239 H 0 0 0 0 0 0 -10.1450 -4.2989 -0.4343 H 0 0 0 0 0 0 -8.9464 -2.2851 0.3950 H 0 0 0 0 0 0 -6.5429 -2.3408 0.8331 H 0 0 0 0 0 0 -4.4579 -2.0962 1.3301 H 0 0 0 0 0 0 -4.6956 -2.1516 -0.4297 H 0 0 0 0 0 0 0.0224 -0.0642 -0.2217 H 0 0 0 0 0 0 2.0675 1.3467 -0.5179 H 0 0 0 0 0 0 1.9260 3.8109 -0.5226 H 0 0 0 0 0 0 -0.2590 4.9846 -0.2323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC03517228 > 2_S_11_4_1_3 > 51.5541 > 7.14427e-05 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC03517228-1905 $$$$ ZINC03517229 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 0.3036 1.5952 0.3579 C 0 0 0 0 0 0 0.0923 0.1267 -0.0616 C 0 0 2 0 0 0 -0.9699 -0.0370 -0.2552 H 0 0 0 0 0 0 0.5556 -0.8523 1.0427 C 0 0 0 0 0 0 1.7492 -1.5178 0.4269 C 0 0 0 0 0 0 2.6264 -2.4092 1.0681 C 0 0 0 0 0 0 3.7258 -2.9050 0.3386 C 0 0 0 0 0 0 3.9360 -2.4949 -0.9967 C 0 0 0 0 0 0 3.0455 -1.5965 -1.6242 C 0 0 0 0 0 0 1.9254 -1.1248 -0.8980 C 0 0 0 0 0 0 0.8836 -0.2216 -1.2627 N 0 0 0 0 0 0 0.4641 0.1518 -2.5023 C 0 0 0 0 0 0 -0.4996 0.9076 -2.6488 O 0 0 0 0 0 0 1.1535 -0.3888 -3.7587 C 0 0 0 0 0 0 0.2631 -0.0918 -5.3210 S 0 0 0 0 0 0 1.4347 -0.8151 -6.4165 C 0 0 0 0 0 0 2.6041 -1.4062 -6.1009 N 0 0 0 0 0 0 3.2154 -1.8435 -7.3124 N 0 0 0 0 0 0 2.3922 -1.4960 -8.2679 C 0 0 0 0 0 0 1.3314 -0.8831 -7.7333 N 0 0 0 0 0 0 0.4583 -0.5084 -8.6887 C 0 0 0 0 0 0 -0.7685 0.1468 -8.6536 C 0 0 0 0 0 0 -1.3865 0.3583 -9.9048 C 0 0 0 0 0 0 -0.7862 -0.0731 -11.1091 C 0 0 0 0 0 0 0.4607 -0.7368 -11.1226 C 0 0 0 0 0 0 1.0642 -0.9419 -9.8862 C 0 0 0 0 0 0 2.2611 -1.5511 -9.6040 N 0 0 0 0 0 0 2.8765 -1.9425 -10.2992 H 0 0 0 0 0 0 1.3565 1.8051 0.5491 H 0 0 0 0 0 0 -0.0376 2.2856 -0.4142 H 0 0 0 0 0 0 -0.2534 1.8266 1.2660 H 0 0 0 0 0 0 0.8241 -0.3516 1.9737 H 0 0 0 0 0 0 -0.2080 -1.6005 1.2584 H 0 0 0 0 0 0 2.4684 -2.7021 2.0960 H 0 0 0 0 0 0 4.4177 -3.5905 0.8066 H 0 0 0 0 0 0 4.7916 -2.8667 -1.5420 H 0 0 0 0 0 0 3.2714 -1.2951 -2.6332 H 0 0 0 0 0 0 2.1318 0.0839 -3.8389 H 0 0 0 0 0 0 1.2826 -1.4665 -3.6618 H 0 0 0 0 0 0 -1.2281 0.4773 -7.7334 H 0 0 0 0 0 0 -2.3416 0.8627 -9.9407 H 0 0 0 0 0 0 -1.2944 0.1096 -12.0452 H 0 0 0 0 0 0 0.9108 -1.0622 -12.0491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC03517229 > 2_R_11_4_1_3 > 51.5541 > 9.43823e-05 > 1 > 2_R_11_4_1_3 > 2_R_11_4_1_3 > ZINC03517229-1906 $$$$ ZINC03517253 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.0210 -0.0306 0.7160 C 0 0 0 0 0 0 -2.1706 1.1064 0.2278 C 0 0 0 0 0 0 -2.6237 2.2852 -0.4561 C 0 0 0 0 0 0 -3.8612 2.8087 -0.8979 C 0 0 0 0 0 0 -3.9259 4.0531 -1.5648 C 0 0 0 0 0 0 -2.7529 4.8007 -1.8040 C 0 0 0 0 0 0 -1.5075 4.3026 -1.3746 C 0 0 0 0 0 0 -1.4702 3.0644 -0.7146 C 0 0 0 0 0 0 -0.3628 2.4151 -0.2237 O 0 0 0 0 0 0 -0.7976 1.2377 0.3413 C 0 0 0 0 0 0 0.1988 0.3465 0.9454 C 0 0 0 0 0 0 -0.0835 -0.7280 1.4762 O 0 0 0 0 0 0 1.4425 0.8382 0.8510 O 0 0 0 0 0 0 2.5378 0.1046 1.3850 C 0 0 0 0 0 0 3.8424 0.8732 1.1522 C 0 0 0 0 0 0 4.8976 0.3866 1.5502 O 0 0 0 0 0 0 3.7389 2.0525 0.5146 N 0 0 0 0 0 0 4.7297 3.0031 0.1437 C 0 0 0 0 0 0 6.1147 2.8566 0.4057 C 0 0 0 0 0 0 7.0248 3.8525 0.0001 C 0 0 0 0 0 0 6.5653 5.0020 -0.6691 C 0 0 0 0 0 0 5.1914 5.1545 -0.9328 C 0 0 0 0 0 0 4.2786 4.1616 -0.5292 C 0 0 0 0 0 0 2.4239 4.3992 -0.9019 Br 0 0 0 0 0 0 -2.9320 -0.1552 1.7957 H 0 0 0 0 0 0 -4.0755 0.1292 0.4910 H 0 0 0 0 0 0 -2.7263 -0.9721 0.2513 H 0 0 0 0 0 0 -4.7643 2.2453 -0.7202 H 0 0 0 0 0 0 -4.8819 4.4367 -1.8951 H 0 0 0 0 0 0 -2.8100 5.7523 -2.3149 H 0 0 0 0 0 0 -0.5933 4.8516 -1.5432 H 0 0 0 0 0 0 2.4073 -0.0543 2.4569 H 0 0 0 0 0 0 2.6137 -0.8740 0.9075 H 0 0 0 0 0 0 2.7904 2.2987 0.2580 H 0 0 0 0 0 0 6.5105 1.9920 0.9158 H 0 0 0 0 0 0 8.0791 3.7309 0.2049 H 0 0 0 0 0 0 7.2650 5.7648 -0.9794 H 0 0 0 0 0 0 4.8331 6.0346 -1.4461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 M END > ZINC03517253 > 0.158305 > 0.00012374 > 1 > ZINC03517253-1907 $$$$ ZINC03518709 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.4886 -7.8782 5.1561 C 0 0 0 0 0 0 -0.1007 -6.5386 4.7549 C 0 0 0 0 0 0 -0.0793 -6.1384 3.4033 C 0 0 0 0 0 0 -0.6237 -4.8977 3.0208 C 0 0 0 0 0 0 -1.2044 -4.0425 3.9806 C 0 0 0 0 0 0 -1.2147 -4.4429 5.3388 C 0 0 0 0 0 0 -0.6699 -5.6832 5.7246 C 0 0 0 0 0 0 -0.7020 -6.1357 7.3921 Cl 0 0 0 0 0 0 -1.7181 -2.8000 3.5165 N 0 0 0 0 0 0 -2.5676 -1.9400 4.1158 C 0 0 0 0 0 0 -3.0690 -2.1246 5.2255 O 0 0 0 0 0 0 -2.8815 -0.7197 3.3091 C 0 0 0 0 0 0 -3.7801 0.2618 3.8915 C 0 0 0 0 0 0 -4.0832 1.3674 3.1718 C 0 0 0 0 0 0 -3.5339 1.5973 1.8353 C 0 0 0 0 0 0 -3.8318 2.5661 1.1445 O 0 0 0 0 0 0 -2.6826 0.6135 1.4101 N 0 0 0 0 0 0 -2.3720 -0.5351 2.1308 N 0 0 0 0 0 0 -1.9505 0.7516 0.1445 C 0 0 0 0 0 0 -0.9693 1.9175 0.1071 C 0 0 0 0 0 0 -0.0361 2.0966 1.1520 C 0 0 0 0 0 0 0.8767 3.1683 1.1127 C 0 0 0 0 0 0 0.8631 4.0654 0.0277 C 0 0 0 0 0 0 -0.0638 3.8903 -1.0177 C 0 0 0 0 0 0 -0.9767 2.8183 -0.9793 C 0 0 0 0 0 0 -0.2729 -8.5002 5.6277 H 0 0 0 0 0 0 0.8814 -8.4191 4.2951 H 0 0 0 0 0 0 1.3030 -7.7357 5.8670 H 0 0 0 0 0 0 0.3553 -6.7816 2.6519 H 0 0 0 0 0 0 -0.5951 -4.6150 1.9785 H 0 0 0 0 0 0 -1.6291 -3.8126 6.1105 H 0 0 0 0 0 0 -1.4451 -2.5269 2.5835 H 0 0 0 0 0 0 -4.1929 0.1038 4.8774 H 0 0 0 0 0 0 -4.7494 2.1095 3.5859 H 0 0 0 0 0 0 -2.6791 0.8670 -0.6601 H 0 0 0 0 0 0 -1.3973 -0.1594 -0.0880 H 0 0 0 0 0 0 -0.0191 1.4138 1.9889 H 0 0 0 0 0 0 1.5861 3.3045 1.9161 H 0 0 0 0 0 0 1.5605 4.8901 -0.0012 H 0 0 0 0 0 0 -0.0785 4.5819 -1.8477 H 0 0 0 0 0 0 -1.6893 2.6994 -1.7827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03518709 > 48.9571 > 0.000147373 > 1 > ZINC03518709-1908 $$$$ ZINC03518751 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.6442 -8.2108 4.6660 C 0 0 0 0 0 0 0.5156 -7.6619 5.3292 O 0 0 0 0 0 0 0.0137 -6.4552 4.8876 C 0 0 0 0 0 0 0.5452 -5.7373 3.7876 C 0 0 0 0 0 0 -0.0205 -4.5103 3.3915 C 0 0 0 0 0 0 -1.1201 -3.9683 4.0867 C 0 0 0 0 0 0 -1.6599 -4.6879 5.1785 C 0 0 0 0 0 0 -1.0965 -5.9161 5.5750 C 0 0 0 0 0 0 -1.7863 -6.7633 6.9135 Cl 0 0 0 0 0 0 -1.6453 -2.7335 3.6159 N 0 0 0 0 0 0 -2.4372 -1.8412 4.2462 C 0 0 0 0 0 0 -2.8351 -1.9706 5.4044 O 0 0 0 0 0 0 -2.7913 -0.6410 3.4260 C 0 0 0 0 0 0 -3.6333 0.3714 4.0392 C 0 0 0 0 0 0 -3.9695 1.4606 3.3091 C 0 0 0 0 0 0 -3.5108 1.6426 1.9316 C 0 0 0 0 0 0 -3.8398 2.5967 1.2349 O 0 0 0 0 0 0 -2.7064 0.6322 1.4782 N 0 0 0 0 0 0 -2.3618 -0.4991 2.2106 N 0 0 0 0 0 0 -2.0657 0.7191 0.1595 C 0 0 0 0 0 0 -1.0684 1.8630 0.0136 C 0 0 0 0 0 0 -0.0859 2.0848 1.0039 C 0 0 0 0 0 0 0.8412 3.1354 0.8617 C 0 0 0 0 0 0 0.7932 3.9683 -0.2724 C 0 0 0 0 0 0 -0.1823 3.7499 -1.2641 C 0 0 0 0 0 0 -1.1095 2.6991 -1.1226 C 0 0 0 0 0 0 1.4267 -8.4246 3.6188 H 0 0 0 0 0 0 2.5071 -7.5466 4.7299 H 0 0 0 0 0 0 1.9178 -9.1517 5.1435 H 0 0 0 0 0 0 1.3896 -6.1084 3.2281 H 0 0 0 0 0 0 0.4079 -3.9869 2.5490 H 0 0 0 0 0 0 -2.5147 -4.3243 5.7279 H 0 0 0 0 0 0 -1.3561 -2.4476 2.6915 H 0 0 0 0 0 0 -3.9791 0.2487 5.0554 H 0 0 0 0 0 0 -4.5947 2.2251 3.7456 H 0 0 0 0 0 0 -2.8492 0.8264 -0.5930 H 0 0 0 0 0 0 -1.5483 -0.2096 -0.0850 H 0 0 0 0 0 0 -0.0416 1.4519 1.8781 H 0 0 0 0 0 0 1.5879 3.3050 1.6240 H 0 0 0 0 0 0 1.5015 4.7769 -0.3802 H 0 0 0 0 0 0 -0.2229 4.3922 -2.1319 H 0 0 0 0 0 0 -1.8585 2.5466 -1.8862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03518751 > 54.7617 > 6.9056e-05 > 1 > ZINC03518751-1909 $$$$ ZINC03518793 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 9.8814 -5.0308 6.9415 C 0 0 0 0 0 0 9.7726 -3.7289 6.2077 C 0 0 0 0 0 0 8.6644 -3.2244 5.4587 C 0 0 0 0 0 0 7.3354 -3.4797 5.0149 C 0 0 0 0 0 0 6.8451 -2.4460 4.2415 C 0 0 0 0 0 0 8.0073 -1.1223 4.0808 S 0 0 0 0 0 0 9.1289 -2.0295 5.0367 C 0 0 0 0 0 0 10.4184 -1.8369 5.4887 N 0 0 0 0 0 0 10.8163 -2.9060 6.2294 N 0 0 0 0 0 0 11.3083 -0.7051 5.2970 C 0 0 0 0 0 0 11.4803 -0.3731 3.8230 C 0 0 0 0 0 0 12.0513 -1.3220 2.9478 C 0 0 0 0 0 0 12.1987 -1.0244 1.5788 C 0 0 0 0 0 0 11.7794 0.2230 1.0799 C 0 0 0 0 0 0 11.2146 1.1743 1.9500 C 0 0 0 0 0 0 11.0654 0.8790 3.3196 C 0 0 0 0 0 0 11.9164 0.5073 -0.2360 F 0 0 0 0 0 0 5.5205 -2.3011 3.6049 C 0 0 0 0 0 0 4.5791 -2.9716 4.0212 O 0 0 0 0 0 0 5.4595 -1.4840 2.5379 N 0 0 0 0 0 0 4.3412 -1.1293 1.7341 C 0 0 0 0 0 0 4.6181 -0.5398 0.4717 C 0 0 0 0 0 0 3.5735 -0.1362 -0.3902 C 0 0 0 0 0 0 2.2545 -0.3295 0.0452 C 0 0 0 0 0 0 1.9735 -0.8912 1.2723 C 0 0 0 0 0 0 2.9918 -1.3015 2.1477 C 0 0 0 0 0 0 0.6285 -0.9539 1.4448 O 0 0 0 0 0 0 0.0652 -0.4182 0.2753 C 0 0 0 0 0 0 1.0969 -0.0244 -0.5931 O 0 0 0 0 0 0 10.6967 -5.6355 6.5446 H 0 0 0 0 0 0 10.0725 -4.8663 8.0019 H 0 0 0 0 0 0 8.9628 -5.6106 6.8544 H 0 0 0 0 0 0 6.7897 -4.3795 5.2595 H 0 0 0 0 0 0 10.9025 0.1467 5.8432 H 0 0 0 0 0 0 12.2829 -0.9316 5.7323 H 0 0 0 0 0 0 12.3702 -2.2834 3.3266 H 0 0 0 0 0 0 12.6324 -1.7510 0.9078 H 0 0 0 0 0 0 10.8975 2.1306 1.5611 H 0 0 0 0 0 0 10.6288 1.6164 3.9776 H 0 0 0 0 0 0 6.3431 -1.0923 2.2558 H 0 0 0 0 0 0 5.6388 -0.3969 0.1481 H 0 0 0 0 0 0 3.7783 0.3076 -1.3530 H 0 0 0 0 0 0 2.7242 -1.7258 3.1034 H 0 0 0 0 0 0 -0.5510 0.4453 0.5285 H 0 0 0 0 0 0 -0.5539 -1.1734 -0.2104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03518793 > 26.8239 > 0.000120566 > 1 > ZINC03518793-1910 $$$$ ZINC03519341 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.1844 5.1498 1.9095 C 0 0 0 0 0 0 -0.0349 3.7287 1.4178 C 0 0 0 0 0 0 -1.3479 3.2122 1.3825 C 0 0 0 0 0 0 -1.5850 1.9000 0.9340 C 0 0 0 0 0 0 -0.5112 1.0973 0.5128 C 0 0 0 0 0 0 0.8010 1.6041 0.5447 C 0 0 0 0 0 0 1.0550 2.9196 1.0071 C 0 0 0 0 0 0 2.3606 3.4879 1.0342 N 0 0 0 0 0 0 3.5517 2.8702 1.0998 C 0 0 0 0 0 0 3.6980 1.6514 1.1787 O 0 0 0 0 0 0 4.7749 3.7910 1.1040 C 0 0 0 0 0 0 5.9945 3.0321 0.8210 N 0 0 0 0 0 0 6.5271 2.8969 -0.3941 C 0 0 0 0 0 0 6.0889 3.4152 -1.4216 O 0 0 0 0 0 0 7.8304 2.0845 -0.2896 C 0 0 2 0 0 0 7.9220 2.1123 1.1642 N 0 0 0 0 0 0 6.8339 2.5958 1.7616 C 0 0 0 0 0 0 6.6829 2.6798 2.9768 O 0 0 0 0 0 0 9.0771 2.8278 -0.8241 C 0 0 0 0 0 0 7.6739 0.6402 -0.8521 C 0 0 0 0 0 0 7.7310 -0.4500 0.0606 C 0 0 0 0 0 0 7.6169 -1.7833 -0.3615 C 0 0 0 0 0 0 7.4470 -2.0727 -1.7198 C 0 0 0 0 0 0 7.3863 -1.0273 -2.6572 C 0 0 0 0 0 0 7.4947 0.3336 -2.2438 C 0 0 0 0 0 0 7.4128 1.3217 -3.2598 C 0 0 0 0 0 0 7.2383 0.9804 -4.6141 C 0 0 0 0 0 0 7.1397 -0.3660 -4.9960 C 0 0 0 0 0 0 7.2129 -1.3676 -4.0153 C 0 0 0 0 0 0 -0.7442 -0.1605 0.0698 F 0 0 0 0 0 0 0.5878 5.7729 1.1111 H 0 0 0 0 0 0 -0.7488 5.6024 2.2462 H 0 0 0 0 0 0 0.8788 5.1606 2.7504 H 0 0 0 0 0 0 -2.1841 3.8184 1.6993 H 0 0 0 0 0 0 -2.5897 1.5050 0.9065 H 0 0 0 0 0 0 1.5973 0.9627 0.1985 H 0 0 0 0 0 0 2.3920 4.4933 1.0576 H 0 0 0 0 0 0 4.6398 4.5844 0.3672 H 0 0 0 0 0 0 4.8416 4.2796 2.0775 H 0 0 0 0 0 0 8.6956 1.7242 1.6771 H 0 0 0 0 0 0 9.1238 3.8489 -0.4433 H 0 0 0 0 0 0 9.9903 2.3206 -0.5123 H 0 0 0 0 0 0 9.1193 2.8990 -1.9070 H 0 0 0 0 0 0 7.8585 -0.3022 1.1214 H 0 0 0 0 0 0 7.6581 -2.5860 0.3605 H 0 0 0 0 0 0 7.3593 -3.1015 -2.0375 H 0 0 0 0 0 0 7.4657 2.3731 -3.0480 H 0 0 0 0 0 0 7.1740 1.7590 -5.3603 H 0 0 0 0 0 0 7.0029 -0.6296 -6.0347 H 0 0 0 0 0 0 7.1313 -2.4031 -4.3120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03519341 > 15_S_16_13_20_19 > -22.5373 > 0.00011395 > 1 > 15_S_16_13_20_19 > 15_S_16_13_20_19 > ZINC03519341-1911 $$$$ ZINC03519400 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.4961 4.1458 -2.0984 C 0 0 0 0 0 0 0.8066 3.3207 -1.0240 C 0 0 0 0 0 0 -0.1295 2.3378 -1.4103 C 0 0 0 0 0 0 -0.7840 1.5581 -0.4392 C 0 0 0 0 0 0 -0.5097 1.7594 0.9242 C 0 0 0 0 0 0 0.4226 2.7369 1.3183 C 0 0 0 0 0 0 1.0966 3.5215 0.3494 C 0 0 0 0 0 0 2.0338 4.5378 0.6887 N 0 0 0 0 0 0 2.7274 4.7366 1.8227 C 0 0 0 0 0 0 2.6495 4.0253 2.8205 O 0 0 0 0 0 0 3.6756 5.9342 1.8394 C 0 0 0 0 0 0 3.9288 6.7358 0.2193 S 0 0 0 0 0 0 5.0624 8.0504 0.5232 C 0 0 0 0 0 0 5.5473 8.8699 -0.5023 C 0 0 0 0 0 0 5.4215 9.0215 -1.9158 C 0 0 0 0 0 0 6.1589 10.0119 -2.3554 N 0 0 0 0 0 0 6.7808 10.5485 -1.2613 N 0 0 0 0 0 0 6.4421 9.8747 -0.0851 C 0 0 0 0 0 0 6.8540 10.0907 1.1922 N 0 0 0 0 0 0 6.3081 9.2296 2.0424 C 0 0 0 0 0 0 5.4520 8.2452 1.7915 N 0 0 0 0 0 0 7.6604 11.6537 -1.4353 C 0 0 0 0 0 0 7.8261 12.6227 -0.4181 C 0 0 0 0 0 0 8.6960 13.7152 -0.6036 C 0 0 0 0 0 0 9.4078 13.8544 -1.8097 C 0 0 0 0 0 0 9.2469 12.9004 -2.8318 C 0 0 0 0 0 0 8.3773 11.8078 -2.6462 C 0 0 0 0 0 0 -1.1490 1.0149 1.8567 F 0 0 0 0 0 0 1.2442 5.2011 -1.9906 H 0 0 0 0 0 0 2.5789 4.0353 -2.0293 H 0 0 0 0 0 0 1.1939 3.8311 -3.0977 H 0 0 0 0 0 0 -0.3531 2.1742 -2.4544 H 0 0 0 0 0 0 -1.5009 0.8062 -0.7345 H 0 0 0 0 0 0 0.5946 2.8685 2.3754 H 0 0 0 0 0 0 2.2758 5.1827 -0.0487 H 0 0 0 0 0 0 3.2886 6.6707 2.5440 H 0 0 0 0 0 0 4.6416 5.6061 2.2243 H 0 0 0 0 0 0 4.8283 8.4428 -2.6097 H 0 0 0 0 0 0 6.5950 9.3478 3.0770 H 0 0 0 0 0 0 7.2857 12.5418 0.5133 H 0 0 0 0 0 0 8.8153 14.4474 0.1819 H 0 0 0 0 0 0 10.0747 14.6930 -1.9515 H 0 0 0 0 0 0 9.7897 13.0052 -3.7599 H 0 0 0 0 0 0 8.2653 11.0837 -3.4402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 21 2 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03519400 > -97.7835 > 0.000113242 > 1 > ZINC03519400-1912 $$$$ ZINC03520146 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.5959 3.9994 0.0073 C 0 0 0 0 0 0 2.8251 2.6896 -0.4537 C 0 0 0 0 0 0 1.7461 1.8021 -0.6327 C 0 0 0 0 0 0 0.4219 2.2215 -0.3559 C 0 0 0 0 0 0 0.2040 3.5347 0.1146 C 0 0 0 0 0 0 1.2841 4.4208 0.2930 C 0 0 0 0 0 0 -0.7207 1.3875 -0.4955 N 0 0 0 0 0 0 -0.8656 0.2079 -1.1248 C 0 0 0 0 0 0 0.0305 -0.3781 -1.7266 O 0 0 0 0 0 0 -2.2577 -0.4227 -1.0762 C 0 0 0 0 0 0 -3.5696 0.6700 -0.4249 S 0 0 0 0 0 0 -4.9425 -0.4282 -0.5759 C 0 0 0 0 0 0 -4.8766 -1.7053 -0.9703 N 0 0 0 0 0 0 -6.1779 -2.1949 -0.9278 N 0 0 0 0 0 0 -6.9389 -1.1742 -0.5229 C 0 0 0 0 0 0 -6.2047 -0.0766 -0.2875 N 0 0 0 0 0 0 -6.6652 1.1752 0.1704 C 0 0 0 0 0 0 -7.0916 1.3233 1.5072 C 0 0 0 0 0 0 -7.5629 2.5706 1.9610 C 0 0 0 0 0 0 -7.6095 3.6696 1.0808 C 0 0 0 0 0 0 -7.1841 3.5226 -0.2541 C 0 0 0 0 0 0 -6.7123 2.2765 -0.7105 C 0 0 0 0 0 0 -8.4180 -1.2481 -0.3154 C 0 0 0 0 0 0 -9.3209 -1.8282 -1.3807 C 0 0 0 0 0 0 -9.3633 -0.3508 -1.0845 C 0 0 0 0 0 0 3.4258 4.6779 0.1434 H 0 0 0 0 0 0 3.8310 2.3604 -0.6702 H 0 0 0 0 0 0 1.9634 0.8026 -0.9778 H 0 0 0 0 0 0 -0.7956 3.8770 0.3392 H 0 0 0 0 0 0 1.1058 5.4249 0.6493 H 0 0 0 0 0 0 -1.5822 1.7402 -0.1047 H 0 0 0 0 0 0 -2.5250 -0.7398 -2.0850 H 0 0 0 0 0 0 -2.2009 -1.3233 -0.4639 H 0 0 0 0 0 0 -7.0556 0.4842 2.1874 H 0 0 0 0 0 0 -7.8877 2.6851 2.9852 H 0 0 0 0 0 0 -7.9706 4.6266 1.4302 H 0 0 0 0 0 0 -7.2192 4.3662 -0.9285 H 0 0 0 0 0 0 -6.3877 2.1686 -1.7358 H 0 0 0 0 0 0 -8.6493 -1.4710 0.7241 H 0 0 0 0 0 0 -8.8555 -2.1446 -2.3127 H 0 0 0 0 0 0 -10.1588 -2.4372 -1.0482 H 0 0 0 0 0 0 -10.2302 0.0350 -0.5523 H 0 0 0 0 0 0 -8.9335 0.3208 -1.8252 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03520146 > 12.8967 > 0.000104829 > 1 > ZINC03520146-1913 $$$$ ZINC03522950 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.2863 1.3565 0.9859 C 0 0 0 0 0 0 6.4276 0.1723 0.5011 C 0 0 1 0 0 0 6.6031 -0.6759 1.1632 H 0 0 0 0 0 0 4.9257 0.4727 0.6508 C 0 0 0 0 0 0 4.5239 1.0650 1.6504 O 0 0 0 0 0 0 4.1320 0.0591 -0.3525 N 0 0 0 0 0 0 2.7252 0.1759 -0.5179 C 0 0 0 0 0 0 1.8280 0.4660 0.5388 C 0 0 0 0 0 0 0.4434 0.5480 0.2936 C 0 0 0 0 0 0 -0.0598 0.3356 -1.0034 C 0 0 0 0 0 0 0.8244 0.0369 -2.0567 C 0 0 0 0 0 0 2.2091 -0.0456 -1.8132 C 0 0 0 0 0 0 6.9037 -0.3172 -1.2010 S 0 0 0 0 0 0 8.4619 -1.0838 -0.8849 C 0 0 0 0 0 0 8.7819 -1.7032 0.2501 N 0 0 0 0 0 0 10.0702 -2.1483 0.0740 N 0 0 0 0 0 0 10.4325 -1.7614 -1.1531 C 0 0 0 0 0 0 9.4458 -1.1049 -1.8050 N 0 0 0 0 0 0 9.4310 -0.5606 -3.1539 C 0 0 0 0 0 0 11.7609 -2.0504 -1.6908 C 0 0 0 0 0 0 12.2903 -3.3552 -1.5853 C 0 0 0 0 0 0 13.5686 -3.6485 -2.1014 C 0 0 0 0 0 0 14.3264 -2.6378 -2.7220 C 0 0 0 0 0 0 13.8083 -1.3330 -2.8236 C 0 0 0 0 0 0 12.5300 -1.0384 -2.3078 C 0 0 0 0 0 0 15.5527 -2.9190 -3.2192 F 0 0 0 0 0 0 7.1361 2.2361 0.3594 H 0 0 0 0 0 0 7.0368 1.6353 2.0108 H 0 0 0 0 0 0 8.3478 1.1115 0.9746 H 0 0 0 0 0 0 4.6418 -0.3467 -1.1233 H 0 0 0 0 0 0 2.1755 0.6231 1.5488 H 0 0 0 0 0 0 -0.2322 0.7725 1.1061 H 0 0 0 0 0 0 -1.1226 0.3992 -1.1884 H 0 0 0 0 0 0 0.4400 -0.1294 -3.0524 H 0 0 0 0 0 0 2.8715 -0.2759 -2.6348 H 0 0 0 0 0 0 9.6957 0.4964 -3.1253 H 0 0 0 0 0 0 10.1381 -1.0947 -3.7886 H 0 0 0 0 0 0 8.4390 -0.6673 -3.5931 H 0 0 0 0 0 0 11.7133 -4.1320 -1.1032 H 0 0 0 0 0 0 13.9726 -4.6469 -2.0201 H 0 0 0 0 0 0 14.3984 -0.5605 -3.2943 H 0 0 0 0 0 0 12.1463 -0.0314 -2.3785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03522950 > 2_S_13_4_1_3 > 1.71692 > 0.000130839 > 1 > 2_S_13_4_1_3 > 2_S_13_4_1_3 > ZINC03522950-1914 $$$$ ZINC03522951 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.9212 3.9270 3.2805 C 0 0 0 0 0 0 1.6161 2.8826 4.3718 C 0 0 2 0 0 0 0.7697 3.2358 4.9613 H 0 0 0 0 0 0 2.7716 2.7771 5.3828 C 0 0 0 0 0 0 3.3460 3.7988 5.7537 O 0 0 0 0 0 0 3.0870 1.5387 5.8008 N 0 0 0 0 0 0 4.0840 1.1053 6.7163 C 0 0 0 0 0 0 4.4116 -0.2679 6.7082 C 0 0 0 0 0 0 5.3782 -0.7792 7.5958 C 0 0 0 0 0 0 6.0226 0.0786 8.5064 C 0 0 0 0 0 0 5.6956 1.4472 8.5299 C 0 0 0 0 0 0 4.7291 1.9602 7.6430 C 0 0 0 0 0 0 1.1617 1.2739 3.6177 S 0 0 0 0 0 0 -0.4460 1.6592 2.9995 C 0 0 0 0 0 0 -1.2723 2.5482 3.5480 N 0 0 0 0 0 0 -2.4040 2.5262 2.7686 N 0 0 0 0 0 0 -2.1833 1.6120 1.8187 C 0 0 0 0 0 0 -0.9572 1.0486 1.9127 N 0 0 0 0 0 0 -0.3303 0.0499 1.0609 C 0 0 0 0 0 0 -3.1874 1.2987 0.8035 C 0 0 0 0 0 0 -3.8336 2.3461 0.1112 C 0 0 0 0 0 0 -4.8018 2.0585 -0.8719 C 0 0 0 0 0 0 -5.1324 0.7223 -1.1651 C 0 0 0 0 0 0 -4.4979 -0.3267 -0.4735 C 0 0 0 0 0 0 -3.5295 -0.0405 0.5099 C 0 0 0 0 0 0 -6.0603 0.4454 -2.1098 F 0 0 0 0 0 0 2.7709 3.6228 2.6688 H 0 0 0 0 0 0 1.0672 4.0768 2.6208 H 0 0 0 0 0 0 2.1595 4.8988 3.7155 H 0 0 0 0 0 0 2.5572 0.8145 5.3387 H 0 0 0 0 0 0 3.9282 -0.9423 6.0167 H 0 0 0 0 0 0 5.6256 -1.8306 7.5782 H 0 0 0 0 0 0 6.7645 -0.3120 9.1882 H 0 0 0 0 0 0 6.1839 2.1083 9.2310 H 0 0 0 0 0 0 4.4959 3.0128 7.6987 H 0 0 0 0 0 0 -0.4836 -0.9422 1.4853 H 0 0 0 0 0 0 0.7399 0.2414 0.9799 H 0 0 0 0 0 0 -0.7539 0.0847 0.0572 H 0 0 0 0 0 0 -3.5867 3.3736 0.3390 H 0 0 0 0 0 0 -5.2955 2.8605 -1.4008 H 0 0 0 0 0 0 -4.7619 -1.3496 -0.6983 H 0 0 0 0 0 0 -3.0576 -0.8514 1.0448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03522951 > 2_R_13_4_1_3 > 1.71979 > 0.000148841 > 1 > 2_R_13_4_1_3 > 2_R_13_4_1_3 > ZINC03522951-1915 $$$$ ZINC03530962 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 9.2524 -6.2875 -0.7689 C 0 0 0 0 0 0 7.7471 -6.2072 -0.8958 C 0 0 0 0 0 0 7.0240 -5.0808 -0.4410 C 0 0 0 0 0 0 5.6781 -5.0068 -0.5508 N 0 0 0 0 0 0 5.0493 -6.0727 -1.1211 C 0 0 0 0 0 0 5.7849 -7.1972 -1.5729 C 0 0 0 0 0 0 7.1334 -7.2701 -1.4623 N 0 0 0 0 0 0 3.5654 -6.0488 -1.2706 C 0 0 0 0 0 0 2.9081 -6.9501 -1.7921 O 0 0 0 0 0 0 3.0266 -4.9211 -0.7671 O 0 0 0 0 0 0 1.6190 -4.6939 -0.7961 C 0 0 1 0 0 0 1.1875 -5.0898 -1.7184 H 0 0 0 0 0 0 0.9053 -5.3189 0.4011 C 0 0 0 0 0 0 1.5433 -5.4110 1.6600 C 0 0 0 0 0 0 0.8716 -5.9835 2.7576 C 0 0 0 0 0 0 -0.4431 -6.4641 2.6066 C 0 0 0 0 0 0 -1.0868 -6.3700 1.3581 C 0 0 0 0 0 0 -0.4153 -5.7984 0.2600 C 0 0 0 0 0 0 1.3726 -3.1760 -0.8135 C 0 0 0 0 0 0 0.3001 -2.7403 -1.2292 O 0 0 0 0 0 0 2.3873 -2.4065 -0.3761 N 0 0 0 0 0 0 2.4771 -0.9947 -0.2593 C 0 0 0 0 0 0 1.3508 -0.1364 -0.2282 C 0 0 0 0 0 0 1.5230 1.2551 -0.0919 C 0 0 0 0 0 0 2.8146 1.7999 0.0216 C 0 0 0 0 0 0 3.9370 0.9526 0.0024 C 0 0 0 0 0 0 3.7688 -0.4392 -0.1336 C 0 0 0 0 0 0 2.9780 3.1366 0.1535 F 0 0 0 0 0 0 9.5252 -7.0001 0.0095 H 0 0 0 0 0 0 9.6960 -6.6176 -1.7085 H 0 0 0 0 0 0 9.6786 -5.3173 -0.5132 H 0 0 0 0 0 0 7.5243 -4.2373 0.0122 H 0 0 0 0 0 0 5.2944 -8.0469 -2.0264 H 0 0 0 0 0 0 2.5510 -5.0435 1.7908 H 0 0 0 0 0 0 1.3642 -6.0532 3.7168 H 0 0 0 0 0 0 -0.9592 -6.9023 3.4489 H 0 0 0 0 0 0 -2.0976 -6.7343 1.2423 H 0 0 0 0 0 0 -0.9196 -5.7232 -0.6933 H 0 0 0 0 0 0 3.2228 -2.9334 -0.1623 H 0 0 0 0 0 0 0.3444 -0.5209 -0.3000 H 0 0 0 0 0 0 0.6629 1.9075 -0.0714 H 0 0 0 0 0 0 4.9263 1.3757 0.0927 H 0 0 0 0 0 0 4.6432 -1.0738 -0.1467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03530962 > 11_S_10_19_13_12 > 35.0649 > 7.29208e-05 > 1 > 11_S_10_19_13_12 > 11_S_10_19_13_12 > ZINC03530962-1916 $$$$ ZINC03531049 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.5748 -2.9469 3.7056 C 0 0 0 0 0 0 8.4254 -2.7165 2.6080 C 0 0 0 0 0 0 7.8798 -2.4601 1.3354 C 0 0 0 0 0 0 6.4801 -2.4315 1.1487 C 0 0 0 0 0 0 5.6319 -2.6670 2.2568 C 0 0 0 0 0 0 6.1783 -2.9218 3.5297 C 0 0 0 0 0 0 5.9116 -2.1664 -0.2463 C 0 0 1 0 0 0 6.5584 -1.4494 -0.7581 H 0 0 0 0 0 0 5.9443 -3.4612 -1.0702 C 0 0 0 0 0 0 6.8403 -3.6337 -1.8946 O 0 0 0 0 0 0 4.9646 -4.3474 -0.8112 N 0 0 0 0 0 0 4.7167 -5.6240 -1.3825 C 0 0 0 0 0 0 3.8413 -6.4838 -0.6838 C 0 0 0 0 0 0 3.5340 -7.7598 -1.1949 C 0 0 0 0 0 0 4.0934 -8.1850 -2.4131 C 0 0 0 0 0 0 4.9579 -7.3324 -3.1224 C 0 0 0 0 0 0 5.2677 -6.0556 -2.6143 C 0 0 0 0 0 0 3.7960 -9.4106 -2.9031 F 0 0 0 0 0 0 4.5637 -1.6969 -0.2207 O 0 0 0 0 0 0 4.2956 -0.3843 -0.0850 C 0 0 0 0 0 0 5.1606 0.4815 0.0438 O 0 0 0 0 0 0 2.8339 -0.0944 -0.0886 C 0 0 0 0 0 0 1.8683 -1.1031 -0.3263 C 0 0 0 0 0 0 0.4943 -0.7930 -0.3148 C 0 0 0 0 0 0 0.0646 0.5230 -0.0652 C 0 0 0 0 0 0 1.0246 1.5454 0.1488 C 0 0 0 0 0 0 2.3959 1.2284 0.1471 C 0 0 0 0 0 0 0.6436 2.8491 0.3686 O 0 0 0 0 0 0 -0.7009 3.1378 0.0021 C 0 0 0 0 0 0 -1.6273 2.0395 0.5469 C 0 0 0 0 0 0 -1.2850 0.7908 -0.0445 O 0 0 0 0 0 0 7.9941 -3.1413 4.6825 H 0 0 0 0 0 0 9.4976 -2.7362 2.7415 H 0 0 0 0 0 0 8.5408 -2.2888 0.4968 H 0 0 0 0 0 0 4.5579 -2.6478 2.1438 H 0 0 0 0 0 0 5.5264 -3.0954 4.3739 H 0 0 0 0 0 0 4.3476 -4.0625 -0.0674 H 0 0 0 0 0 0 3.4018 -6.1784 0.2544 H 0 0 0 0 0 0 2.8690 -8.4177 -0.6556 H 0 0 0 0 0 0 5.3819 -7.6595 -4.0601 H 0 0 0 0 0 0 5.9255 -5.4254 -3.1937 H 0 0 0 0 0 0 2.1647 -2.1228 -0.5228 H 0 0 0 0 0 0 -0.2376 -1.5673 -0.4921 H 0 0 0 0 0 0 3.1151 2.0164 0.3222 H 0 0 0 0 0 0 -0.9784 4.1084 0.4134 H 0 0 0 0 0 0 -0.7819 3.2110 -1.0834 H 0 0 0 0 0 0 -1.5484 1.9692 1.6328 H 0 0 0 0 0 0 -2.6670 2.2681 0.3124 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 19 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03531049 > 7_S_19_9_4_8 > 13.4577 > 0.000107993 > 1 > 7_S_19_9_4_8 > 7_S_19_9_4_8 > ZINC03531049-1917 $$$$ ZINC03531752 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.4218 4.0583 -2.0355 C 0 0 0 0 0 0 1.7110 3.4062 -2.2086 N 0 0 0 0 0 0 2.0343 2.6091 -3.2951 C 0 0 0 0 0 0 3.3118 2.1559 -3.1355 C 0 0 0 0 0 0 3.8028 2.6846 -1.9111 C 0 0 0 0 0 0 2.8173 3.4612 -1.3575 C 0 0 0 0 0 0 2.8195 4.2210 -0.0782 C 0 0 0 0 0 0 1.7705 4.4963 0.5033 O 0 0 0 0 0 0 4.0480 4.5983 0.3026 N 0 0 0 0 0 0 4.4260 5.3086 1.3767 C 0 0 0 0 0 0 3.6831 5.7519 2.2487 O 0 0 0 0 0 0 5.9234 5.5642 1.4883 C 0 0 0 0 0 0 6.6116 6.3725 0.0112 S 0 0 0 0 0 0 8.2573 6.6255 0.5901 C 0 0 0 0 0 0 8.8784 5.8139 1.4448 N 0 0 0 0 0 0 10.1267 6.3610 1.6249 N 0 0 0 0 0 0 10.1612 7.4662 0.8723 C 0 0 0 0 0 0 9.0136 7.6636 0.1838 N 0 0 0 0 0 0 8.6723 8.7174 -0.7595 C 0 0 0 0 0 0 11.3389 8.3295 0.8206 C 0 0 0 0 0 0 12.6150 7.7619 0.6157 C 0 0 0 0 0 0 13.7582 8.5832 0.5576 C 0 0 0 0 0 0 13.6315 9.9776 0.7082 C 0 0 0 0 0 0 12.3625 10.5500 0.9215 C 0 0 0 0 0 0 11.2196 9.7281 0.9796 C 0 0 0 0 0 0 -0.1038 3.6180 -1.1874 H 0 0 0 0 0 0 0.5623 5.1246 -1.8554 H 0 0 0 0 0 0 -0.1914 3.9349 -2.9282 H 0 0 0 0 0 0 1.3197 2.4287 -4.0865 H 0 0 0 0 0 0 3.8331 1.5036 -3.8221 H 0 0 0 0 0 0 4.7766 2.4994 -1.4821 H 0 0 0 0 0 0 4.7782 4.3199 -0.3260 H 0 0 0 0 0 0 6.1136 6.1956 2.3578 H 0 0 0 0 0 0 6.4338 4.6175 1.6680 H 0 0 0 0 0 0 8.1482 9.5193 -0.2393 H 0 0 0 0 0 0 9.5732 9.1175 -1.2250 H 0 0 0 0 0 0 8.0315 8.3261 -1.5497 H 0 0 0 0 0 0 12.7147 6.6909 0.5064 H 0 0 0 0 0 0 14.7323 8.1421 0.4018 H 0 0 0 0 0 0 14.5090 10.6072 0.6671 H 0 0 0 0 0 0 12.2674 11.6192 1.0465 H 0 0 0 0 0 0 10.2515 10.1732 1.1567 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03531752 > -11.7082 > 0.000109995 > 1 > ZINC03531752-1918 $$$$ ZINC03533935 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -7.7889 5.0430 0.4988 C 0 0 0 0 0 0 -6.8550 4.8328 1.5331 C 0 0 0 0 0 0 -5.5812 4.3092 1.2364 C 0 0 0 0 0 0 -5.2455 3.9935 -0.0946 C 0 0 0 0 0 0 -6.1752 4.2082 -1.1308 C 0 0 0 0 0 0 -7.4487 4.7318 -0.8329 C 0 0 0 0 0 0 -3.6550 3.3305 -0.4654 S 0 0 0 0 0 0 -3.8677 1.5618 -0.3365 C 0 0 0 0 0 0 -5.1165 0.9901 0.0012 C 0 0 0 0 0 0 -5.2579 -0.4064 0.0963 C 0 0 0 0 0 0 -4.1538 -1.2422 -0.1449 C 0 0 0 0 0 0 -2.9070 -0.6841 -0.4815 C 0 0 0 0 0 0 -2.7527 0.7210 -0.5803 C 0 0 0 0 0 0 -1.5279 1.3644 -0.9150 N 0 0 0 0 0 0 -0.3173 0.8600 -1.1969 C 0 0 0 0 0 0 -0.0427 -0.3397 -1.2143 O 0 0 0 0 0 0 0.7620 1.9004 -1.5122 C 0 0 0 0 0 0 2.0457 1.2563 -1.8058 N 0 0 0 0 0 0 2.4658 0.9608 -3.0361 C 0 0 0 0 0 0 1.8366 1.1587 -4.0758 O 0 0 0 0 0 0 3.8759 0.3673 -3.0267 C 0 0 2 0 0 0 4.5086 1.0428 -3.6030 H 0 0 0 0 0 0 3.9061 -1.0420 -3.6768 C 0 0 0 0 0 0 3.5034 -2.1411 -2.7148 C 0 0 0 0 0 0 3.8283 -2.0851 -1.4164 C 0 0 0 0 0 0 4.6135 -0.9200 -0.8493 C 0 0 0 0 0 0 4.2526 0.4323 -1.5208 C 0 0 2 0 0 0 5.0681 1.1394 -1.3665 H 0 0 0 0 0 0 3.0007 1.0531 -0.8978 C 0 0 0 0 0 0 2.9302 1.3474 0.2956 O 0 0 0 0 0 0 -8.7656 5.4460 0.7267 H 0 0 0 0 0 0 -7.1144 5.0743 2.5537 H 0 0 0 0 0 0 -4.8639 4.1475 2.0279 H 0 0 0 0 0 0 -5.9125 3.9691 -2.1511 H 0 0 0 0 0 0 -8.1634 4.8958 -1.6265 H 0 0 0 0 0 0 -5.9853 1.5992 0.1931 H 0 0 0 0 0 0 -6.2150 -0.8362 0.3548 H 0 0 0 0 0 0 -4.2596 -2.3151 -0.0725 H 0 0 0 0 0 0 -2.0865 -1.3615 -0.6584 H 0 0 0 0 0 0 -1.6030 2.3714 -0.9393 H 0 0 0 0 0 0 0.4352 2.5071 -2.3584 H 0 0 0 0 0 0 0.8595 2.5805 -0.6642 H 0 0 0 0 0 0 3.2455 -1.0775 -4.5451 H 0 0 0 0 0 0 4.9064 -1.2646 -4.0487 H 0 0 0 0 0 0 2.9820 -2.9990 -3.1169 H 0 0 0 0 0 0 3.5746 -2.8967 -0.7483 H 0 0 0 0 0 0 4.4394 -0.8715 0.2273 H 0 0 0 0 0 0 5.6755 -1.1318 -0.9745 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 29 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03533935 > 21_R_19_27_23_22 > 27_S_29_21_26_28 > -17.8453 > 8.77806e-05 > 1 > 21_R_19_27_23_22 > 27_S_29_21_26_28 > 21_R_19_27_23_22 > 27_S_29_21_26_28 > ZINC03533935-1919 $$$$ ZINC03537285 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.0282 -0.0025 0.7478 C 0 0 0 0 0 0 -2.1649 1.1157 0.2398 C 0 0 0 0 0 0 -2.6016 2.2782 -0.4819 C 0 0 0 0 0 0 -3.8298 2.7970 -0.9541 C 0 0 0 0 0 0 -3.8777 4.0231 -1.6555 C 0 0 0 0 0 0 -2.6969 4.7568 -1.8995 C 0 0 0 0 0 0 -1.4603 4.2632 -1.4403 C 0 0 0 0 0 0 -1.4400 3.0433 -0.7465 C 0 0 0 0 0 0 -0.3431 2.4013 -0.2237 O 0 0 0 0 0 0 -0.7928 1.2419 0.3676 C 0 0 0 0 0 0 0.1913 0.3627 1.0085 C 0 0 0 0 0 0 -0.1007 -0.6957 1.5655 O 0 0 0 0 0 0 1.4358 0.8487 0.9140 O 0 0 0 0 0 0 2.5282 0.1337 1.4775 C 0 0 0 0 0 0 3.8296 0.9039 1.2304 C 0 0 0 0 0 0 4.8867 0.4381 1.6477 O 0 0 0 0 0 0 3.7179 2.0630 0.5577 N 0 0 0 0 0 0 4.6973 3.0146 0.1610 C 0 0 0 0 0 0 6.0826 2.8904 0.4326 C 0 0 0 0 0 0 6.9840 3.8831 0.0013 C 0 0 0 0 0 0 6.5154 5.0073 -0.7035 C 0 0 0 0 0 0 5.1412 5.1380 -0.9770 C 0 0 0 0 0 0 4.2359 4.1484 -0.5481 C 0 0 0 0 0 0 2.5530 4.3401 -0.9011 Cl 0 0 0 0 0 0 -2.9538 -0.0980 1.8316 H 0 0 0 0 0 0 -4.0788 0.1570 0.5049 H 0 0 0 0 0 0 -2.7333 -0.9581 0.3129 H 0 0 0 0 0 0 -4.7388 2.2443 -0.7731 H 0 0 0 0 0 0 -4.8269 4.4034 -2.0086 H 0 0 0 0 0 0 -2.7415 5.6944 -2.4370 H 0 0 0 0 0 0 -0.5405 4.8017 -1.6118 H 0 0 0 0 0 0 2.3901 0.0055 2.5526 H 0 0 0 0 0 0 2.6115 -0.8576 1.0285 H 0 0 0 0 0 0 2.7679 2.2906 0.2909 H 0 0 0 0 0 0 6.4845 2.0452 0.9696 H 0 0 0 0 0 0 8.0386 3.7786 0.2136 H 0 0 0 0 0 0 7.2086 5.7679 -1.0335 H 0 0 0 0 0 0 4.7777 5.9994 -1.5177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 M END > ZINC03537285 > 1.07037 > 6.92635e-05 > 1 > ZINC03537285-1920 $$$$ ZINC03543191 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.0029 0.9393 0.6847 C 0 0 0 0 0 0 0.6690 1.5182 0.2510 C 0 0 0 0 0 0 -0.5038 1.1875 0.9599 C 0 0 0 0 0 0 -1.7460 1.7197 0.5656 C 0 0 0 0 0 0 -1.8349 2.5950 -0.5371 C 0 0 0 0 0 0 -0.6560 2.9179 -1.2525 C 0 0 0 0 0 0 0.5882 2.3860 -0.8609 C 0 0 0 0 0 0 2.0039 2.8039 -1.7596 Cl 0 0 0 0 0 0 -3.1292 3.0775 -0.8768 N 0 0 0 0 0 0 -3.4931 4.0902 -1.6833 C 0 0 0 0 0 0 -2.7074 4.8131 -2.2893 O 0 0 0 0 0 0 -4.9940 4.3471 -1.8246 C 0 0 0 0 0 0 -6.0612 3.1985 -0.8850 S 0 0 0 0 0 0 -7.6373 3.8558 -1.3322 C 0 0 0 0 0 0 -7.8381 4.9171 -2.1263 N 0 0 0 0 0 0 -9.2166 5.1036 -2.1963 N 0 0 0 0 0 0 -9.7385 4.1379 -1.4383 C 0 0 0 0 0 0 -8.8036 3.3523 -0.8967 N 0 0 0 0 0 0 -9.0283 2.2490 -0.0480 C 0 0 0 0 0 0 -8.6136 0.9557 -0.4336 C 0 0 0 0 0 0 -8.8520 -0.1434 0.4142 C 0 0 0 0 0 0 -9.5077 0.0455 1.6463 C 0 0 0 0 0 0 -9.9265 1.3341 2.0312 C 0 0 0 0 0 0 -9.6895 2.4351 1.1852 C 0 0 0 0 0 0 2.4390 0.3484 -0.1214 H 0 0 0 0 0 0 2.6985 1.7402 0.9373 H 0 0 0 0 0 0 1.8972 0.2953 1.5578 H 0 0 0 0 0 0 -0.4573 0.5233 1.8106 H 0 0 0 0 0 0 -2.6308 1.4516 1.1251 H 0 0 0 0 0 0 -0.6766 3.5681 -2.1135 H 0 0 0 0 0 0 -3.9113 2.6264 -0.4239 H 0 0 0 0 0 0 -5.1947 5.3695 -1.5021 H 0 0 0 0 0 0 -5.2506 4.2913 -2.8832 H 0 0 0 0 0 0 -10.8002 4.0070 -1.2861 H 0 0 0 0 0 0 -8.1120 0.8016 -1.3785 H 0 0 0 0 0 0 -8.5324 -1.1325 0.1185 H 0 0 0 0 0 0 -9.6901 -0.7987 2.2964 H 0 0 0 0 0 0 -10.4293 1.4780 2.9769 H 0 0 0 0 0 0 -10.0113 3.4205 1.4910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03543191 > 10.136 > 5.95846e-05 > 1 > ZINC03543191-1921 $$$$ ZINC03544898 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 -0.1172 3.6902 -1.1853 C 0 0 0 0 0 0 -0.1560 2.4416 -0.2838 C 0 0 2 0 0 0 -0.5326 1.6390 -0.9129 H 0 0 0 0 0 0 -1.1418 2.5927 0.8926 C 0 0 0 0 0 0 -1.4169 3.7343 1.2658 O 0 0 0 0 0 0 -1.6638 1.4740 1.4643 N 0 0 0 0 0 0 -1.3395 0.0985 1.0399 C 0 0 0 0 0 0 -2.1153 -0.8480 1.9812 C 0 0 0 0 0 0 -2.8610 0.0992 2.8719 C 0 0 0 0 0 0 -2.5791 1.4241 2.5510 C 0 0 0 0 0 0 -3.1842 2.4737 3.2787 C 0 0 0 0 0 0 -4.0719 2.1479 4.3277 C 0 0 0 0 0 0 -4.3496 0.7981 4.6434 C 0 0 0 0 0 0 -3.7415 -0.2440 3.9123 C 0 0 0 0 0 0 1.5273 2.0510 0.3018 S 0 0 0 0 0 0 1.9958 0.8714 -0.9181 C 0 0 0 0 0 0 1.2292 -0.0868 -1.4733 N 0 0 0 0 0 0 2.0369 -0.8148 -2.3948 N 0 0 0 0 0 0 3.2233 -0.2670 -2.3336 C 0 0 0 0 0 0 3.1982 0.7373 -1.4518 N 0 0 0 0 0 0 4.4055 1.3283 -1.3589 C 0 0 0 0 0 0 4.8895 2.3918 -0.6038 C 0 0 0 0 0 0 6.2498 2.7134 -0.7995 C 0 0 0 0 0 0 7.0574 1.9928 -1.7081 C 0 0 0 0 0 0 6.5458 0.9159 -2.4656 C 0 0 0 0 0 0 5.2046 0.6044 -2.2679 C 0 0 0 0 0 0 4.4537 -0.3791 -2.8614 N 0 0 0 0 0 0 4.8077 -1.0271 -3.5473 H 0 0 0 0 0 0 -1.1183 3.9693 -1.5168 H 0 0 0 0 0 0 0.3055 4.5464 -0.6580 H 0 0 0 0 0 0 0.4873 3.5142 -2.0749 H 0 0 0 0 0 0 -1.6474 -0.0721 0.0077 H 0 0 0 0 0 0 -0.2690 -0.0936 1.1143 H 0 0 0 0 0 0 -1.4445 -1.4743 2.5703 H 0 0 0 0 0 0 -2.8090 -1.4883 1.4354 H 0 0 0 0 0 0 -2.9893 3.5124 3.0579 H 0 0 0 0 0 0 -4.5418 2.9393 4.8931 H 0 0 0 0 0 0 -5.0305 0.5639 5.4487 H 0 0 0 0 0 0 -3.9481 -1.2779 4.1478 H 0 0 0 0 0 0 4.2736 2.9435 0.0914 H 0 0 0 0 0 0 6.6830 3.5305 -0.2403 H 0 0 0 0 0 0 8.0944 2.2729 -1.8268 H 0 0 0 0 0 0 7.1721 0.3719 -3.1575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC03544898 > 2_R_15_4_1_3 > 52.772 > 7.83057e-05 > 1 > 2_R_15_4_1_3 > 2_R_15_4_1_3 > ZINC03544898-1922 $$$$ ZINC03545413 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -7.1757 0.3061 3.6410 C 0 0 0 0 0 0 -7.4549 1.0032 2.3413 C 0 0 0 0 0 0 -6.5969 1.7020 1.4416 C 0 0 0 0 0 0 -7.3722 2.0783 0.3828 C 0 0 0 0 0 0 -8.6495 1.6155 0.6686 N 0 0 0 0 0 0 -8.6891 0.9807 1.8655 N 0 0 0 0 0 0 -9.8393 1.7402 -0.0880 C 0 0 0 0 0 0 -11.0337 2.1460 0.5455 C 0 0 0 0 0 0 -12.2238 2.2758 -0.1973 C 0 0 0 0 0 0 -12.2267 1.9931 -1.5771 C 0 0 0 0 0 0 -11.0411 1.5748 -2.2122 C 0 0 0 0 0 0 -9.8508 1.4456 -1.4690 C 0 0 0 0 0 0 -7.0161 2.8491 -0.8490 C 0 0 0 0 0 0 -5.2030 1.9476 1.5259 N 0 0 0 0 0 0 -4.4558 2.1759 2.6174 C 0 0 0 0 0 0 -4.8925 2.1718 3.7646 O 0 0 0 0 0 0 -2.9727 2.4704 2.3758 C 0 0 0 0 0 0 -2.7557 2.7194 0.9902 O 0 0 0 0 0 0 -1.5255 3.0087 0.5491 C 0 0 0 0 0 0 -0.5280 3.0728 1.2664 O 0 0 0 0 0 0 -1.4727 3.2433 -0.8940 C 0 0 0 0 0 0 -0.3830 3.5553 -1.6662 C 0 0 0 0 0 0 -0.7052 3.7146 -3.0473 C 0 0 0 0 0 0 -2.0373 3.5218 -3.3098 C 0 0 0 0 0 0 -2.9293 3.1391 -1.8608 S 0 0 0 0 0 0 -7.1789 1.0141 4.4693 H 0 0 0 0 0 0 -7.9259 -0.4553 3.8541 H 0 0 0 0 0 0 -6.2045 -0.1869 3.6226 H 0 0 0 0 0 0 -11.0312 2.3562 1.6057 H 0 0 0 0 0 0 -13.1336 2.5877 0.2945 H 0 0 0 0 0 0 -13.1407 2.0889 -2.1457 H 0 0 0 0 0 0 -11.0466 1.3457 -3.2679 H 0 0 0 0 0 0 -8.9514 1.1055 -1.9591 H 0 0 0 0 0 0 -6.7805 2.1759 -1.6726 H 0 0 0 0 0 0 -7.8354 3.4984 -1.1581 H 0 0 0 0 0 0 -6.1478 3.4839 -0.6739 H 0 0 0 0 0 0 -4.7083 2.0851 0.6570 H 0 0 0 0 0 0 -2.3827 1.6158 2.7115 H 0 0 0 0 0 0 -2.6796 3.3366 2.9719 H 0 0 0 0 0 0 0.6218 3.6723 -1.2848 H 0 0 0 0 0 0 0.0430 3.9617 -3.7874 H 0 0 0 0 0 0 -2.5473 3.5811 -4.2613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 M END > ZINC03545413 > -9.21735 > 0.000131278 > 1 > ZINC03545413-1923 $$$$ ZINC03545575 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.0080 5.3445 -1.9716 C 0 0 0 0 0 0 2.0272 5.0739 -0.8681 C 0 0 0 0 0 0 1.3009 5.9581 -0.0171 C 0 0 0 0 0 0 0.6005 5.1698 0.8498 C 0 0 0 0 0 0 0.9094 3.8617 0.5021 N 0 0 0 0 0 0 1.7627 3.8172 -0.5500 N 0 0 0 0 0 0 0.4489 2.6498 1.0703 C 0 0 0 0 0 0 -0.0006 1.6080 0.2305 C 0 0 0 0 0 0 -0.4632 0.3980 0.7843 C 0 0 0 0 0 0 -0.4719 0.2211 2.1815 C 0 0 0 0 0 0 -0.0121 1.2519 3.0241 C 0 0 0 0 0 0 0.4501 2.4623 2.4700 C 0 0 0 0 0 0 -0.3435 5.5434 1.9480 C 0 0 0 0 0 0 1.3019 7.3758 0.0184 N 0 0 0 0 0 0 1.3849 8.2282 -1.0135 C 0 0 0 0 0 0 1.4899 7.8796 -2.1857 O 0 0 0 0 0 0 1.3321 9.7186 -0.6741 C 0 0 0 0 0 0 0.6272 10.1006 0.9699 S 0 0 0 0 0 0 0.7526 11.8615 0.9164 C 0 0 0 0 0 0 1.3531 12.5928 -0.0271 N 0 0 0 0 0 0 1.2327 13.9346 0.3040 N 0 0 0 0 0 0 0.5567 14.0007 1.4517 C 0 0 0 0 0 0 0.2382 12.6948 1.8657 N 0 0 0 0 0 0 -0.4552 12.4227 3.0112 C 0 0 0 0 0 0 -0.8666 13.4704 3.8061 C 0 0 0 0 0 0 -0.5718 14.8066 3.4355 C 0 0 0 0 0 0 0.1279 15.0715 2.2788 C 0 0 0 0 0 0 2.4913 5.5170 -2.9154 H 0 0 0 0 0 0 3.6126 6.2241 -1.7540 H 0 0 0 0 0 0 3.6884 4.5053 -2.1150 H 0 0 0 0 0 0 0.0131 1.7432 -0.8418 H 0 0 0 0 0 0 -0.8063 -0.3942 0.1348 H 0 0 0 0 0 0 -0.8230 -0.7088 2.6056 H 0 0 0 0 0 0 -0.0069 1.1111 4.0952 H 0 0 0 0 0 0 0.8194 3.2396 3.1212 H 0 0 0 0 0 0 0.1710 5.5721 2.9078 H 0 0 0 0 0 0 -0.7790 6.5260 1.7684 H 0 0 0 0 0 0 -1.1660 4.8314 2.0187 H 0 0 0 0 0 0 1.1060 7.8154 0.9053 H 0 0 0 0 0 0 2.3461 10.1148 -0.7356 H 0 0 0 0 0 0 0.7450 10.2259 -1.4408 H 0 0 0 0 0 0 -0.6457 11.3777 3.2306 H 0 0 0 0 0 0 -1.4202 13.2712 4.7210 H 0 0 0 0 0 0 -0.8984 15.6301 4.0652 H 0 0 0 0 0 0 0.3648 16.0846 1.9748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03545575 > 10.7212 > 7.41185e-05 > 1 > ZINC03545575-1924 $$$$ ZINC03545826 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.5899 -6.2949 2.1174 C 0 0 0 0 0 0 -3.9682 -6.1004 2.3333 C 0 0 0 0 0 0 -4.7678 -5.5337 1.3215 C 0 0 0 0 0 0 -4.1881 -5.1562 0.0911 C 0 0 0 0 0 0 -2.8072 -5.3565 -0.1245 C 0 0 0 0 0 0 -2.0100 -5.9233 0.8888 C 0 0 0 0 0 0 -4.9948 -4.6002 -0.9229 N 0 0 0 0 0 0 -6.0427 -5.1844 -1.5105 C 0 0 0 0 0 0 -6.6100 -4.4059 -2.4332 N 0 0 0 0 0 0 -5.8632 -3.2301 -2.4269 N 0 0 0 0 0 0 -4.9065 -3.3914 -1.5016 C 0 0 0 0 0 0 -3.6918 -2.1868 -1.0672 S 0 0 0 0 0 0 -4.1687 -0.8634 -2.2344 C 0 0 0 0 0 0 -3.3109 0.4007 -2.1604 C 0 0 0 0 0 0 -3.5582 1.3284 -2.9261 O 0 0 0 0 0 0 -2.3345 0.4091 -1.2357 N 0 0 0 0 0 0 -1.3802 1.4109 -0.9095 C 0 0 0 0 0 0 -1.1169 2.5495 -1.7215 C 0 0 0 0 0 0 -0.1438 3.4997 -1.3414 C 0 0 0 0 0 0 0.5622 3.2917 -0.1456 C 0 0 0 0 0 0 0.3170 2.1804 0.6484 C 0 0 0 0 0 0 -0.6472 1.2243 0.2871 C 0 0 0 0 0 0 1.1909 2.1718 1.8726 C 0 0 0 0 0 0 2.1771 3.3399 1.6295 C 0 0 0 0 0 0 1.6311 4.1704 0.4431 C 0 0 0 0 0 0 -1.9771 -6.7295 2.8946 H 0 0 0 0 0 0 -4.4120 -6.3852 3.2765 H 0 0 0 0 0 0 -5.8236 -5.3846 1.4983 H 0 0 0 0 0 0 -2.3545 -5.0761 -1.0651 H 0 0 0 0 0 0 -0.9528 -6.0737 0.7230 H 0 0 0 0 0 0 -6.3927 -6.1784 -1.2716 H 0 0 0 0 0 0 -5.2060 -0.5800 -2.0518 H 0 0 0 0 0 0 -4.1188 -1.2485 -3.2536 H 0 0 0 0 0 0 -2.3107 -0.4277 -0.6716 H 0 0 0 0 0 0 -1.6450 2.7159 -2.6477 H 0 0 0 0 0 0 0.0509 4.3635 -1.9597 H 0 0 0 0 0 0 -0.8204 0.3681 0.9222 H 0 0 0 0 0 0 0.5754 2.3505 2.7549 H 0 0 0 0 0 0 1.7035 1.2166 1.9909 H 0 0 0 0 0 0 2.3537 3.9401 2.5224 H 0 0 0 0 0 0 3.1387 2.9178 1.3347 H 0 0 0 0 0 0 2.4045 4.4031 -0.2898 H 0 0 0 0 0 0 1.1813 5.1032 0.7850 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03545826 > 19.6596 > 9.64724e-05 > 1 > ZINC03545826-1925 $$$$ ZINC03547603 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 10.8915 6.2831 0.2412 C 0 0 0 0 0 0 9.9081 7.3780 -0.1395 C 0 0 0 0 0 0 10.4064 8.6051 -0.6277 C 0 0 0 0 0 0 9.5258 9.6397 -0.9905 C 0 0 0 0 0 0 8.1385 9.4516 -0.8718 C 0 0 0 0 0 0 7.6311 8.2317 -0.3868 C 0 0 0 0 0 0 8.5093 7.1868 -0.0056 C 0 0 0 0 0 0 8.0502 5.9273 0.4720 N 0 0 0 0 0 0 6.8597 5.5934 0.9985 C 0 0 0 0 0 0 5.9260 6.3735 1.1817 O 0 0 0 0 0 0 6.6954 4.1359 1.4228 C 0 0 0 0 0 0 5.3413 3.7031 1.1140 N 0 0 0 0 0 0 5.0126 2.6737 0.3340 C 0 0 0 0 0 0 5.8395 1.8951 -0.1373 O 0 0 0 0 0 0 3.5721 2.5227 0.0519 C 0 0 0 0 0 0 2.9062 1.5833 -0.7014 C 0 0 0 0 0 0 1.5155 1.9158 -0.6359 C 0 0 0 0 0 0 0.3037 1.4027 -1.1527 C 0 0 0 0 0 0 -0.9294 2.0276 -0.8595 C 0 0 0 0 0 0 -0.9751 3.1785 -0.0435 C 0 0 0 0 0 0 0.2181 3.7096 0.4841 C 0 0 0 0 0 0 1.4305 3.0715 0.1791 C 0 0 0 0 0 0 2.6930 3.4330 0.5951 O 0 0 0 0 0 0 10.2126 11.2872 -1.6471 Br 0 0 0 0 0 0 10.7526 5.4064 -0.3921 H 0 0 0 0 0 0 11.9230 6.6170 0.1241 H 0 0 0 0 0 0 10.7555 5.9907 1.2829 H 0 0 0 0 0 0 11.4697 8.7652 -0.7296 H 0 0 0 0 0 0 7.4620 10.2435 -1.1570 H 0 0 0 0 0 0 6.5591 8.1210 -0.3257 H 0 0 0 0 0 0 8.7295 5.1849 0.4419 H 0 0 0 0 0 0 6.8548 4.0599 2.4984 H 0 0 0 0 0 0 7.4451 3.5071 0.9388 H 0 0 0 0 0 0 4.5901 4.3297 1.3717 H 0 0 0 0 0 0 3.3597 0.7616 -1.2338 H 0 0 0 0 0 0 0.3255 0.5234 -1.7785 H 0 0 0 0 0 0 -1.8468 1.6215 -1.2639 H 0 0 0 0 0 0 -1.9231 3.6510 0.1753 H 0 0 0 0 0 0 0.2119 4.5888 1.1096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 M END > ZINC03547603 > -33.3665 > 6.55228e-05 > 1 > ZINC03547603-1926 $$$$ ZINC03549108 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.9691 7.1337 0.5024 C 0 0 0 0 0 0 4.9029 6.3384 0.9587 C 0 0 0 0 0 0 4.4541 5.2479 0.1888 C 0 0 0 0 0 0 5.0652 4.9375 -1.0523 C 0 0 0 0 0 0 6.1453 5.7455 -1.4999 C 0 0 0 0 0 0 6.5899 6.8363 -0.7242 C 0 0 0 0 0 0 6.7834 5.4640 -2.7236 C 0 0 0 0 0 0 6.3503 4.3840 -3.5111 C 0 0 0 0 0 0 5.2791 3.5817 -3.0800 C 0 0 0 0 0 0 4.6312 3.8414 -1.8474 C 0 0 0 0 0 0 3.5194 3.0669 -1.4094 N 0 0 0 0 0 0 3.1988 1.7983 -1.7090 C 0 0 0 0 0 0 3.8823 1.0339 -2.3857 O 0 0 0 0 0 0 1.9355 1.3057 -1.0675 C 0 0 0 0 0 0 0.7916 2.1292 -0.9734 C 0 0 0 0 0 0 -0.3957 1.6270 -0.4062 C 0 0 0 0 0 0 -0.4672 0.3008 0.0678 C 0 0 0 0 0 0 0.6786 -0.5317 -0.0283 C 0 0 0 0 0 0 1.8657 -0.0219 -0.5957 C 0 0 0 0 0 0 0.7283 -2.2461 0.5377 S 0 0 0 0 0 0 2.1358 -2.6046 0.7708 O 0 0 0 0 0 0 -0.2584 -2.4610 1.6051 O 0 0 0 0 0 0 0.2084 -3.1521 -0.8501 N 0 0 0 0 0 0 -1.2280 -3.2408 -1.1778 C 0 0 0 0 0 0 -1.5965 -2.3185 -2.3546 C 0 0 0 0 0 0 -0.6950 -2.5752 -3.5682 C 0 0 0 0 0 0 0.7761 -2.4186 -3.1645 C 0 0 0 0 0 0 1.1313 -3.3443 -1.9869 C 0 0 0 0 0 0 -1.9847 -0.2266 0.7058 Cl 0 0 0 0 0 0 6.3145 7.9690 1.0945 H 0 0 0 0 0 0 4.4314 6.5632 1.9046 H 0 0 0 0 0 0 3.6424 4.6566 0.5816 H 0 0 0 0 0 0 7.4111 7.4497 -1.0659 H 0 0 0 0 0 0 7.6065 6.0750 -3.0650 H 0 0 0 0 0 0 6.8376 4.1708 -4.4514 H 0 0 0 0 0 0 4.9639 2.7708 -3.7199 H 0 0 0 0 0 0 2.9234 3.5078 -0.7304 H 0 0 0 0 0 0 0.8058 3.1408 -1.3549 H 0 0 0 0 0 0 -1.2702 2.2589 -0.3453 H 0 0 0 0 0 0 2.7312 -0.6654 -0.6772 H 0 0 0 0 0 0 -1.4586 -4.2756 -1.4331 H 0 0 0 0 0 0 -1.8314 -3.0069 -0.2997 H 0 0 0 0 0 0 -1.5145 -1.2752 -2.0527 H 0 0 0 0 0 0 -2.6410 -2.4726 -2.6277 H 0 0 0 0 0 0 -0.9411 -1.8847 -4.3754 H 0 0 0 0 0 0 -0.8681 -3.5817 -3.9512 H 0 0 0 0 0 0 0.9777 -1.3807 -2.9003 H 0 0 0 0 0 0 1.4209 -2.6433 -4.0150 H 0 0 0 0 0 0 2.1625 -3.1816 -1.6706 H 0 0 0 0 0 0 1.0743 -4.3861 -2.3042 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03549108 > 17.5969 > 0.000119207 > 1 > ZINC03549108-1927 $$$$ ZINC03549215 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.3987 -4.9402 -3.3433 C 0 0 0 0 0 0 -5.7400 -6.1558 -2.6893 C 0 0 0 0 0 0 -5.0480 -5.7124 -1.5316 O 0 0 0 0 0 0 -4.3584 -6.6316 -0.7669 C 0 0 0 0 0 0 -4.3240 -8.0148 -1.0838 C 0 0 0 0 0 0 -3.6337 -8.9281 -0.2672 C 0 0 0 0 0 0 -2.9661 -8.4753 0.8814 C 0 0 0 0 0 0 -2.9884 -7.1086 1.2075 C 0 0 0 0 0 0 -3.6783 -6.1746 0.3959 C 0 0 0 0 0 0 -3.6507 -4.7864 0.7503 N 0 0 0 0 0 0 -3.4919 -3.7130 -0.2271 C 0 0 0 0 0 0 -3.1323 -2.4496 0.5769 C 0 0 1 0 0 0 -3.7039 -1.6002 0.2014 H 0 0 0 0 0 0 -3.5620 -2.7812 2.0138 C 0 0 0 0 0 0 -3.7615 -4.2858 1.9934 C 0 0 0 0 0 0 -4.0167 -4.9118 3.0214 O 0 0 0 0 0 0 -1.6330 -2.1302 0.5081 C 0 0 0 0 0 0 -0.8245 -2.9764 0.8798 O 0 0 0 0 0 0 -1.3052 -0.9095 0.0500 N 0 0 0 0 0 0 -0.0174 -0.3357 -0.1345 C 0 0 0 0 0 0 1.1731 -1.0956 -0.2481 C 0 0 0 0 0 0 2.4103 -0.4532 -0.4494 C 0 0 0 0 0 0 2.4716 0.9487 -0.5472 C 0 0 0 0 0 0 1.2926 1.7097 -0.4472 C 0 0 0 0 0 0 0.0539 1.0701 -0.2459 C 0 0 0 0 0 0 3.9866 1.7336 -0.7954 Cl 0 0 0 0 0 0 -6.9462 -5.2286 -4.2406 H 0 0 0 0 0 0 -7.1017 -4.4638 -2.6596 H 0 0 0 0 0 0 -5.6522 -4.1989 -3.6286 H 0 0 0 0 0 0 -5.0485 -6.6206 -3.3939 H 0 0 0 0 0 0 -6.5042 -6.8870 -2.4211 H 0 0 0 0 0 0 -4.8271 -8.4104 -1.9518 H 0 0 0 0 0 0 -3.6192 -9.9780 -0.5211 H 0 0 0 0 0 0 -2.4347 -9.1723 1.5132 H 0 0 0 0 0 0 -2.4593 -6.7800 2.0910 H 0 0 0 0 0 0 -4.4307 -3.5423 -0.7529 H 0 0 0 0 0 0 -2.7359 -3.9790 -0.9684 H 0 0 0 0 0 0 -2.8208 -2.5118 2.7682 H 0 0 0 0 0 0 -4.5039 -2.2986 2.2728 H 0 0 0 0 0 0 -2.0824 -0.3005 -0.1464 H 0 0 0 0 0 0 1.1646 -2.1738 -0.1910 H 0 0 0 0 0 0 3.3143 -1.0385 -0.5312 H 0 0 0 0 0 0 1.3417 2.7858 -0.5252 H 0 0 0 0 0 0 -0.8380 1.6746 -0.1709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03549215 > 12_R_17_11_14_13 > 7.86482 > 5.23245e-05 > 1 > 12_R_17_11_14_13 > 12_R_17_11_14_13 > ZINC03549215-1928 $$$$ ZINC03550516 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.3760 5.6119 1.7181 C 0 0 0 0 0 0 -2.1018 5.8823 0.2295 C 0 0 0 0 0 0 -0.7749 6.4950 0.0283 N 0 0 0 0 0 0 -0.7005 7.9193 0.1388 C 0 0 0 0 0 0 0.1875 8.5253 1.0591 C 0 0 0 0 0 0 0.2405 9.9270 1.1834 C 0 0 0 0 0 0 -0.5950 10.7371 0.3919 C 0 0 0 0 0 0 -1.4819 10.1443 -0.5264 C 0 0 0 0 0 0 -1.5360 8.7425 -0.6522 C 0 0 0 0 0 0 0.3350 5.7574 -0.2609 C 0 0 0 0 0 0 1.4299 6.2725 -0.4981 O 0 0 0 0 0 0 0.2268 4.2256 -0.3145 C 0 0 0 0 0 0 1.8208 3.3415 -0.3778 S 0 0 0 0 0 0 1.2106 1.7005 -0.4830 C 0 0 0 0 0 0 2.0394 0.6648 -0.6234 N 0 0 0 0 0 0 3.0414 0.6948 -0.6831 H 0 0 0 0 0 0 1.2292 -0.4048 -0.6650 C 0 0 0 0 0 0 -0.0571 -0.0447 -0.5530 N 0 0 0 0 0 0 -0.0692 1.3319 -0.4337 N 0 0 0 0 0 0 1.6859 -1.7894 -0.8127 C 0 0 0 0 0 0 3.0613 -2.0871 -0.9596 C 0 0 0 0 0 0 3.4929 -3.4212 -1.1000 C 0 0 0 0 0 0 2.5548 -4.4705 -1.0947 C 0 0 0 0 0 0 1.1843 -4.1853 -0.9491 C 0 0 0 0 0 0 0.7529 -2.8516 -0.8089 C 0 0 0 0 0 0 -1.6485 4.9257 2.1513 H 0 0 0 0 0 0 -2.3429 6.5366 2.2959 H 0 0 0 0 0 0 -3.3649 5.1740 1.8566 H 0 0 0 0 0 0 -2.8844 6.5428 -0.1419 H 0 0 0 0 0 0 -2.2319 4.9694 -0.3513 H 0 0 0 0 0 0 0.8375 7.9159 1.6708 H 0 0 0 0 0 0 0.9262 10.3795 1.8848 H 0 0 0 0 0 0 -0.5515 11.8126 0.4856 H 0 0 0 0 0 0 -2.1187 10.7660 -1.1388 H 0 0 0 0 0 0 -2.2135 8.3084 -1.3725 H 0 0 0 0 0 0 -0.3491 3.9534 -1.1991 H 0 0 0 0 0 0 -0.3122 3.8656 0.5607 H 0 0 0 0 0 0 3.7996 -1.3003 -0.9678 H 0 0 0 0 0 0 4.5450 -3.6411 -1.2123 H 0 0 0 0 0 0 2.8854 -5.4938 -1.2025 H 0 0 0 0 0 0 0.4615 -4.9886 -0.9448 H 0 0 0 0 0 0 -0.3025 -2.6453 -0.6977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03550516 > 18.3174 > 0.000127384 > 1 > ZINC03550516-1929 $$$$ ZINC03555555 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 14.2707 4.3116 1.1519 C 0 0 0 0 0 0 12.9109 3.6050 1.2055 C 0 0 0 0 0 0 12.2936 3.4036 -0.1856 C 0 0 0 0 0 0 10.9499 2.7042 -0.1146 C 0 0 0 0 0 0 9.7649 3.4557 0.0118 C 0 0 0 0 0 0 8.5179 2.8044 0.0815 C 0 0 0 0 0 0 8.4344 1.3939 0.0272 C 0 0 0 0 0 0 9.6296 0.6495 -0.0968 C 0 0 0 0 0 0 10.8781 1.2981 -0.1672 C 0 0 0 0 0 0 7.1338 0.7094 0.1059 C 0 0 0 0 0 0 6.8886 -0.6369 0.2614 C 0 0 0 0 0 0 5.1894 -1.0238 0.3014 S 0 0 0 0 0 0 4.8503 0.6891 0.1005 C 0 0 0 0 0 0 5.9424 1.4472 0.0192 N 0 0 0 0 0 0 3.5940 1.3175 0.0266 N 0 0 0 0 0 0 2.3818 0.7555 0.1005 C 0 0 0 0 0 0 2.1628 -0.4535 0.1542 O 0 0 0 0 0 0 1.2499 1.7363 0.0131 C 0 0 0 0 0 0 0.0287 1.3602 -0.5774 C 0 0 0 0 0 0 -1.0148 2.2960 -0.6327 C 0 0 0 0 0 0 -0.9052 3.5449 -0.1426 N 0 0 0 0 0 0 0.2548 3.9021 0.4370 C 0 0 0 0 0 0 1.3606 3.0419 0.5409 C 0 0 0 0 0 0 14.6817 4.4395 2.1537 H 0 0 0 0 0 0 14.9917 3.7377 0.5688 H 0 0 0 0 0 0 14.1848 5.3004 0.7004 H 0 0 0 0 0 0 12.2273 4.1850 1.8270 H 0 0 0 0 0 0 13.0259 2.6380 1.6969 H 0 0 0 0 0 0 12.9667 2.8197 -0.8149 H 0 0 0 0 0 0 12.1685 4.3658 -0.6844 H 0 0 0 0 0 0 9.8067 4.5343 0.0580 H 0 0 0 0 0 0 7.6213 3.3983 0.1801 H 0 0 0 0 0 0 9.6011 -0.4280 -0.1443 H 0 0 0 0 0 0 11.7807 0.7116 -0.2608 H 0 0 0 0 0 0 7.6084 -1.4334 0.3603 H 0 0 0 0 0 0 3.6056 2.3170 -0.0829 H 0 0 0 0 0 0 -0.1058 0.3647 -0.9773 H 0 0 0 0 0 0 -1.9620 2.0360 -1.0818 H 0 0 0 0 0 0 0.3030 4.9054 0.8340 H 0 0 0 0 0 0 2.2534 3.3875 1.0406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03555555 > -57.7263 > 0.000154391 > 1 > ZINC03555555-1930 $$$$ ZINC03559292 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.5089 1.7728 1.0475 C 0 0 0 0 0 0 0.5614 2.2377 1.9975 O 0 0 0 0 0 0 -0.1539 3.3765 1.6990 C 0 0 0 0 0 0 -0.0231 4.1098 0.4970 C 0 0 0 0 0 0 -0.8018 5.2614 0.2765 C 0 0 0 0 0 0 -1.7277 5.7120 1.2508 C 0 0 0 0 0 0 -1.8501 4.9827 2.4600 C 0 0 0 0 0 0 -1.0715 3.8251 2.6656 C 0 0 0 0 0 0 -2.7835 5.3835 3.5154 C 0 0 0 0 0 0 -3.7445 4.6062 4.1186 C 0 0 0 0 0 0 -4.6327 5.4631 5.3494 S 0 0 0 0 0 0 -3.6330 6.8723 5.0150 C 0 0 0 0 0 0 -2.7237 6.6730 4.0624 N 0 0 0 0 0 0 -3.6918 8.1354 5.6306 N 0 0 0 0 0 0 -4.5113 8.5499 6.6022 C 0 0 0 0 0 0 -5.3784 7.8641 7.1418 O 0 0 0 0 0 0 -4.3075 9.9515 7.0174 C 0 0 0 0 0 0 -4.9577 10.7006 7.9714 C 0 0 0 0 0 0 -4.3550 11.9988 7.9568 C 0 0 0 0 0 0 -4.5163 13.2222 8.6464 C 0 0 0 0 0 0 -3.6996 14.3352 8.3447 C 0 0 0 0 0 0 -2.7050 14.2468 7.3471 C 0 0 0 0 0 0 -2.5238 13.0390 6.6451 C 0 0 0 0 0 0 -3.3472 11.9475 6.9625 C 0 0 0 0 0 0 -3.3266 10.6920 6.3945 O 0 0 0 0 0 0 -2.5347 6.8173 1.0701 O 0 0 0 0 0 0 -2.3609 7.6052 -0.0976 C 0 0 0 0 0 0 1.9935 0.8757 1.4325 H 0 0 0 0 0 0 2.2872 2.5148 0.8644 H 0 0 0 0 0 0 1.0302 1.5091 0.1034 H 0 0 0 0 0 0 0.6657 3.8080 -0.2768 H 0 0 0 0 0 0 -0.6722 5.7804 -0.6601 H 0 0 0 0 0 0 -1.1719 3.2749 3.5895 H 0 0 0 0 0 0 -3.9888 3.5788 3.8987 H 0 0 0 0 0 0 -3.0380 8.8275 5.3008 H 0 0 0 0 0 0 -5.7652 10.3595 8.6014 H 0 0 0 0 0 0 -5.2735 13.3025 9.4117 H 0 0 0 0 0 0 -3.8371 15.2636 8.8828 H 0 0 0 0 0 0 -2.0843 15.1038 7.1230 H 0 0 0 0 0 0 -1.7707 12.9452 5.8783 H 0 0 0 0 0 0 -3.0382 8.4582 -0.0576 H 0 0 0 0 0 0 -1.3446 7.9950 -0.1690 H 0 0 0 0 0 0 -2.5980 7.0391 -0.9993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03559292 > -7.60053 > 9.9222e-05 > 1 > ZINC03559292-1931 $$$$ ZINC03559698 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.1148 0.2867 1.1991 C 0 0 0 0 0 0 -1.3664 -0.2764 -0.0238 C 0 0 0 0 0 0 -2.0736 0.0919 -1.3404 C 0 0 0 0 0 0 0.0391 0.1722 -0.0410 N 0 0 0 0 0 0 1.0677 -0.7205 -0.0771 C 0 0 0 0 0 0 0.9167 -1.9411 -0.1263 O 0 0 0 0 0 0 2.4490 -0.1213 -0.0331 C 0 0 0 0 0 0 3.5759 -0.9733 0.0271 C 0 0 0 0 0 0 4.8727 -0.4389 0.1090 C 0 0 0 0 0 0 5.0478 0.9537 0.1430 C 0 0 0 0 0 0 3.9316 1.8092 0.0806 C 0 0 0 0 0 0 2.6120 1.2926 -0.0311 C 0 0 0 0 0 0 1.3639 2.1219 -0.1029 C 0 0 0 0 0 0 0.1995 1.5478 -0.0788 N 0 0 0 0 0 0 1.4111 3.6214 -0.2268 C 0 0 0 0 0 0 2.4220 4.2390 -0.5547 O 0 0 0 0 0 0 0.2283 4.2215 0.0074 N 0 0 0 0 0 0 -0.0955 5.5943 -0.0040 C 0 0 0 0 0 0 -1.3687 5.9076 0.2550 N 0 0 0 0 0 0 -1.5231 7.2912 0.2080 C 0 0 0 0 0 0 -2.7183 8.0104 0.4239 C 0 0 0 0 0 0 -2.7504 9.4171 0.3498 C 0 0 0 0 0 0 -1.5752 10.1344 0.0557 C 0 0 0 0 0 0 -0.3672 9.4457 -0.1644 C 0 0 0 0 0 0 -0.3457 8.0407 -0.0882 C 0 0 0 0 0 0 1.0124 6.9435 -0.3164 S 0 0 0 0 0 0 -2.2007 1.3730 1.1633 H 0 0 0 0 0 0 -3.1255 -0.1182 1.2560 H 0 0 0 0 0 0 -1.6046 0.0217 2.1257 H 0 0 0 0 0 0 -1.4180 -1.3635 0.0650 H 0 0 0 0 0 0 -1.5473 -0.3302 -2.1973 H 0 0 0 0 0 0 -3.0917 -0.2974 -1.3586 H 0 0 0 0 0 0 -2.1319 1.1713 -1.4838 H 0 0 0 0 0 0 3.4452 -2.0470 0.0185 H 0 0 0 0 0 0 5.7293 -1.0965 0.1569 H 0 0 0 0 0 0 6.0417 1.3711 0.2197 H 0 0 0 0 0 0 4.1347 2.8665 0.1291 H 0 0 0 0 0 0 -0.5361 3.5979 0.2194 H 0 0 0 0 0 0 -3.6183 7.4600 0.6491 H 0 0 0 0 0 0 -3.6782 9.9459 0.5188 H 0 0 0 0 0 0 -1.6017 11.2148 -0.0010 H 0 0 0 0 0 0 0.5417 9.9838 -0.3911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03559698 > 38.5718 > 5.86097e-05 > 1 > ZINC03559698-1932 $$$$ ZINC03560803 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 6.3968 0.6973 -0.5526 C 0 0 0 0 0 0 4.9213 0.5408 -0.3990 C 0 0 0 0 0 0 4.2073 -0.6279 -0.2799 C 0 0 0 0 0 0 2.8306 -0.4354 -0.1549 N 0 0 0 0 0 0 2.4981 0.8571 -0.1581 C 0 0 0 0 0 0 3.8717 1.9350 -0.3511 S 0 0 0 0 0 0 1.1750 1.3476 -0.0616 N 0 0 0 0 0 0 0.0365 0.7018 0.2633 C 0 0 0 0 0 0 0.0056 -0.4649 0.6482 O 0 0 0 0 0 0 -1.1906 1.5692 0.1932 C 0 0 0 0 0 0 -2.5723 0.9830 0.1790 C 0 0 0 0 0 0 -2.8702 -0.4046 0.0970 C 0 0 0 0 0 0 -4.1999 -0.8667 0.0895 C 0 0 0 0 0 0 -5.2651 0.0459 0.1498 C 0 0 0 0 0 0 -4.9959 1.4239 0.2025 C 0 0 0 0 0 0 -3.6634 1.8964 0.2079 C 0 0 0 0 0 0 -3.4026 3.3792 0.2175 C 0 0 0 0 0 0 -4.3340 4.1833 0.2174 O 0 0 0 0 0 0 -2.0927 3.7426 0.1782 N 0 0 0 0 0 0 -1.0282 2.8584 0.1641 N 0 0 0 0 0 0 -1.7041 5.1556 0.2757 C 0 0 0 0 0 0 -2.0895 5.8254 1.5894 C 0 0 0 0 0 0 -2.7843 7.0539 1.5857 C 0 0 0 0 0 0 -3.1341 7.6738 2.8011 C 0 0 0 0 0 0 -2.7884 7.0708 4.0257 C 0 0 0 0 0 0 -2.0928 5.8467 4.0351 C 0 0 0 0 0 0 -1.7432 5.2260 2.8203 C 0 0 0 0 0 0 6.8111 1.2837 0.2678 H 0 0 0 0 0 0 6.8975 -0.2713 -0.5588 H 0 0 0 0 0 0 6.6370 1.2054 -1.4867 H 0 0 0 0 0 0 4.5930 -1.6373 -0.2777 H 0 0 0 0 0 0 1.0601 2.3303 -0.2546 H 0 0 0 0 0 0 -2.1003 -1.1563 0.0312 H 0 0 0 0 0 0 -4.3999 -1.9274 0.0351 H 0 0 0 0 0 0 -6.2863 -0.3083 0.1443 H 0 0 0 0 0 0 -5.8197 2.1244 0.2314 H 0 0 0 0 0 0 -0.6277 5.2742 0.1422 H 0 0 0 0 0 0 -2.1648 5.6947 -0.5540 H 0 0 0 0 0 0 -3.0627 7.5216 0.6524 H 0 0 0 0 0 0 -3.6724 8.6105 2.7938 H 0 0 0 0 0 0 -3.0598 7.5457 4.9575 H 0 0 0 0 0 0 -1.8293 5.3828 4.9746 H 0 0 0 0 0 0 -1.2097 4.2865 2.8367 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03560803 > 46.4389 > 0.000171192 > 1 > ZINC03560803-1933 $$$$ ZINC03561872 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.6646 4.3835 -2.2545 C 0 0 0 0 0 0 0.3685 4.9024 -2.4227 C 0 0 0 0 0 0 -0.6776 4.4791 -1.5801 C 0 0 0 0 0 0 -0.4417 3.5301 -0.5536 C 0 0 0 0 0 0 0.8714 3.0091 -0.3973 C 0 0 0 0 0 0 1.9147 3.4373 -1.2442 C 0 0 0 0 0 0 1.1435 2.0586 0.6058 C 0 0 0 0 0 0 0.1170 1.6244 1.4613 C 0 0 0 0 0 0 -1.1842 2.1377 1.3185 C 0 0 0 0 0 0 -1.4811 3.0861 0.3091 C 0 0 0 0 0 0 -2.7819 3.6487 0.1711 N 0 0 0 0 0 0 -3.9706 3.1340 0.5237 C 0 0 0 0 0 0 -4.1491 2.0065 0.9777 O 0 0 0 0 0 0 -5.1454 4.0214 0.2347 C 0 0 0 0 0 0 -5.0833 5.4152 0.4557 C 0 0 0 0 0 0 -6.2127 6.2203 0.2113 C 0 0 0 0 0 0 -7.4200 5.6544 -0.2481 C 0 0 0 0 0 0 -7.4893 4.2531 -0.4664 C 0 0 0 0 0 0 -6.3541 3.4520 -0.2188 C 0 0 0 0 0 0 -8.9686 3.3976 -1.0546 S 0 0 0 0 0 0 -9.8169 4.3116 -1.8312 O 0 0 0 0 0 0 -8.5528 2.1109 -1.6328 O 0 0 0 0 0 0 -9.8183 3.0205 0.4019 N 0 0 0 0 0 0 -9.3700 1.9456 1.2903 C 0 0 0 0 0 0 -9.7404 2.4181 2.6990 C 0 0 0 0 0 0 -10.9113 3.3715 2.4691 C 0 0 0 0 0 0 -10.5750 4.0359 1.1336 C 0 0 0 0 0 0 -8.7520 6.7300 -0.4874 Cl 0 0 0 0 0 0 2.4664 4.7070 -2.9026 H 0 0 0 0 0 0 0.1757 5.6238 -3.2038 H 0 0 0 0 0 0 -1.6586 4.8926 -1.7517 H 0 0 0 0 0 0 2.9124 3.0404 -1.1241 H 0 0 0 0 0 0 2.1403 1.6589 0.7251 H 0 0 0 0 0 0 0.3272 0.8981 2.2329 H 0 0 0 0 0 0 -1.9432 1.7924 2.0050 H 0 0 0 0 0 0 -2.8257 4.5273 -0.3154 H 0 0 0 0 0 0 -4.1808 5.8755 0.8334 H 0 0 0 0 0 0 -6.1608 7.2851 0.3886 H 0 0 0 0 0 0 -6.4149 2.3842 -0.3793 H 0 0 0 0 0 0 -9.8953 1.0280 1.0216 H 0 0 0 0 0 0 -8.3000 1.7618 1.1869 H 0 0 0 0 0 0 -8.9021 2.9611 3.1375 H 0 0 0 0 0 0 -9.9905 1.5930 3.3668 H 0 0 0 0 0 0 -11.0413 4.0905 3.2786 H 0 0 0 0 0 0 -11.8377 2.8031 2.3729 H 0 0 0 0 0 0 -9.9496 4.9136 1.2918 H 0 0 0 0 0 0 -11.4587 4.3415 0.5709 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03561872 > 25.5537 > 0.000104089 > 1 > ZINC03561872-1934 $$$$ ZINC03561894 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.8509 10.5854 0.1188 C 0 0 0 0 0 0 0.2462 9.7819 -0.2894 O 0 0 0 0 0 0 0.1144 8.4131 -0.2119 C 0 0 0 0 0 0 1.2183 7.6405 -0.6178 C 0 0 0 0 0 0 1.1697 6.2338 -0.5713 C 0 0 0 0 0 0 0.0152 5.5565 -0.1179 C 0 0 0 0 0 0 -1.0901 6.3378 0.2895 C 0 0 0 0 0 0 -1.0472 7.7459 0.2461 C 0 0 0 0 0 0 -0.0388 4.0780 -0.0824 C 0 0 0 0 0 0 -1.2272 3.3657 -0.3116 C 0 0 0 0 0 0 -1.2142 1.9544 -0.2790 C 0 0 0 0 0 0 0.0155 1.2957 -0.0031 C 0 0 0 0 0 0 0.1390 -0.1167 0.0671 C 0 0 0 0 0 0 1.3790 -0.7170 0.3522 C 0 0 0 0 0 0 2.5109 0.0838 0.5735 C 0 0 0 0 0 0 2.3925 1.4832 0.5087 C 0 0 0 0 0 0 1.1616 2.1045 0.2231 C 0 0 0 0 0 0 1.1190 3.4492 0.1858 N 0 0 0 0 0 0 -2.4978 1.2230 -0.5456 C 0 0 0 0 0 0 -2.5504 0.2945 -1.3488 O 0 0 0 0 0 0 -3.5177 1.6882 0.1901 N 0 0 0 0 0 0 -4.8691 1.2790 0.2196 C 0 0 0 0 0 0 -5.3993 0.3433 -0.5722 N 0 0 0 0 0 0 -6.7597 0.1472 -0.3275 C 0 0 0 0 0 0 -7.2554 0.9573 0.6635 C 0 0 0 0 0 0 -6.0261 1.9991 1.3293 S 0 0 0 0 0 0 -0.5905 11.6370 -0.0011 H 0 0 0 0 0 0 -1.7344 10.3932 -0.4914 H 0 0 0 0 0 0 -1.0939 10.4239 1.1698 H 0 0 0 0 0 0 2.1133 8.1331 -0.9686 H 0 0 0 0 0 0 2.0305 5.6633 -0.8891 H 0 0 0 0 0 0 -1.9836 5.8553 0.6539 H 0 0 0 0 0 0 -1.9187 8.2918 0.5725 H 0 0 0 0 0 0 -2.1289 3.9015 -0.5703 H 0 0 0 0 0 0 -0.7060 -0.7678 -0.1029 H 0 0 0 0 0 0 1.4605 -1.7951 0.3961 H 0 0 0 0 0 0 3.4663 -0.3722 0.7909 H 0 0 0 0 0 0 3.2570 2.1057 0.6787 H 0 0 0 0 0 0 -3.2659 2.4296 0.8211 H 0 0 0 0 0 0 -7.2960 -0.5904 -0.9079 H 0 0 0 0 0 0 -8.2664 1.0014 1.0391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC03561894 > -37.6779 > 6.26301e-05 > 1 > ZINC03561894-1935 $$$$ ZINC03561952 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 6.0298 1.9483 -0.1235 C 0 0 0 0 0 0 4.7801 1.1519 -0.3235 C 0 0 0 0 0 0 4.6873 -0.1705 -0.6825 C 0 0 0 0 0 0 3.0310 -0.7029 -0.8051 S 0 0 0 0 0 0 2.5250 0.9249 -0.3562 C 0 0 0 0 0 0 3.5376 1.7651 -0.1391 N 0 0 0 0 0 0 1.2136 1.4138 -0.2022 N 0 0 0 0 0 0 0.0466 0.7639 -0.3666 C 0 0 0 0 0 0 -0.0216 -0.4025 -0.7492 O 0 0 0 0 0 0 -1.1661 1.6118 -0.0942 C 0 0 0 0 0 0 -2.5229 1.0035 0.1080 C 0 0 0 0 0 0 -2.7825 -0.3881 0.2360 C 0 0 0 0 0 0 -4.0908 -0.8715 0.4276 C 0 0 0 0 0 0 -5.1695 0.0236 0.5105 C 0 0 0 0 0 0 -4.9336 1.4056 0.4160 C 0 0 0 0 0 0 -3.6225 1.8991 0.2266 C 0 0 0 0 0 0 -3.3891 3.3853 0.1719 C 0 0 0 0 0 0 -4.3339 4.1734 0.1754 O 0 0 0 0 0 0 -2.0856 3.7675 0.1090 N 0 0 0 0 0 0 -1.0184 2.9022 -0.0555 N 0 0 0 0 0 0 -1.7067 5.1807 0.2364 C 0 0 0 0 0 0 -2.1112 5.8234 1.5577 C 0 0 0 0 0 0 -2.8584 7.0206 1.5703 C 0 0 0 0 0 0 -3.2263 7.6129 2.7941 C 0 0 0 0 0 0 -2.8467 7.0134 4.0104 C 0 0 0 0 0 0 -2.0993 5.8201 4.0032 C 0 0 0 0 0 0 -1.7318 5.2269 2.7799 C 0 0 0 0 0 0 6.0671 2.7967 -0.8070 H 0 0 0 0 0 0 6.0867 2.3396 0.8923 H 0 0 0 0 0 0 6.9217 1.3460 -0.2958 H 0 0 0 0 0 0 5.4867 -0.8671 -0.8836 H 0 0 0 0 0 0 1.1457 2.3822 0.0689 H 0 0 0 0 0 0 -1.9969 -1.1255 0.1999 H 0 0 0 0 0 0 -4.2641 -1.9348 0.5139 H 0 0 0 0 0 0 -6.1742 -0.3468 0.6581 H 0 0 0 0 0 0 -5.7645 2.0932 0.4990 H 0 0 0 0 0 0 -0.6295 5.3089 0.1185 H 0 0 0 0 0 0 -2.1618 5.7311 -0.5890 H 0 0 0 0 0 0 -3.1631 7.4843 0.6431 H 0 0 0 0 0 0 -3.8043 8.5258 2.7993 H 0 0 0 0 0 0 -3.1316 7.4675 4.9485 H 0 0 0 0 0 0 -1.8095 5.3593 4.9364 H 0 0 0 0 0 0 -1.1583 4.3112 2.7821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03561952 > 31.8004 > 9.37067e-05 > 1 > ZINC03561952-1936 $$$$ ZINC03564209 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.3831 0.3123 3.8100 C 0 0 0 0 0 0 4.0755 0.1754 2.4842 C 0 0 0 0 0 0 3.7065 0.6646 1.1996 C 0 0 0 0 0 0 4.6998 0.2448 0.3557 C 0 0 0 0 0 0 5.6178 -0.4535 1.0744 O 0 0 0 0 0 0 5.2160 -0.4920 2.4162 N 0 0 0 0 0 0 4.9756 0.3799 -1.1054 C 0 0 0 0 0 0 2.4984 1.4553 0.8756 C 0 0 0 0 0 0 1.6463 1.7749 1.7078 O 0 0 0 0 0 0 2.4286 1.7893 -0.4273 O 0 0 0 0 0 0 1.3339 2.5465 -0.9490 C 0 0 1 0 0 0 1.0781 3.3382 -0.2410 H 0 0 0 0 0 0 1.7186 3.2457 -2.2515 C 0 0 0 0 0 0 2.4937 2.5771 -3.2262 C 0 0 0 0 0 0 2.8499 3.2273 -4.4235 C 0 0 0 0 0 0 2.4330 4.5517 -4.6561 C 0 0 0 0 0 0 1.6566 5.2235 -3.6928 C 0 0 0 0 0 0 1.2992 4.5728 -2.4956 C 0 0 0 0 0 0 0.0946 1.6364 -1.1244 C 0 0 0 0 0 0 -0.1375 1.0962 -2.2055 O 0 0 0 0 0 0 -0.6591 1.4583 -0.0244 N 0 0 0 0 0 0 -1.8486 0.7013 0.1377 C 0 0 0 0 0 0 -2.1777 0.2853 1.4458 C 0 0 0 0 0 0 -3.3536 -0.4525 1.6843 C 0 0 0 0 0 0 -4.2140 -0.7723 0.6185 C 0 0 0 0 0 0 -3.9006 -0.3512 -0.6864 C 0 0 0 0 0 0 -2.7255 0.3867 -0.9289 C 0 0 0 0 0 0 -5.3440 -1.4797 0.8499 F 0 0 0 0 0 0 2.3908 -0.1367 3.7788 H 0 0 0 0 0 0 3.9429 -0.1771 4.6076 H 0 0 0 0 0 0 3.2677 1.3610 4.0824 H 0 0 0 0 0 0 5.0268 1.4293 -1.3951 H 0 0 0 0 0 0 5.9245 -0.0877 -1.3683 H 0 0 0 0 0 0 4.1915 -0.0993 -1.6911 H 0 0 0 0 0 0 2.8035 1.5555 -3.0607 H 0 0 0 0 0 0 3.4373 2.7071 -5.1664 H 0 0 0 0 0 0 2.7038 5.0497 -5.5762 H 0 0 0 0 0 0 1.3327 6.2383 -3.8744 H 0 0 0 0 0 0 0.7009 5.0997 -1.7666 H 0 0 0 0 0 0 -0.2519 1.8333 0.8230 H 0 0 0 0 0 0 -1.5284 0.5204 2.2768 H 0 0 0 0 0 0 -3.6006 -0.7759 2.6845 H 0 0 0 0 0 0 -4.5657 -0.5941 -1.5016 H 0 0 0 0 0 0 -2.5196 0.7050 -1.9403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03564209 > 11_S_10_19_13_12 > -10.6639 > 0.000165015 > 1 > 11_S_10_19_13_12 > 11_S_10_19_13_12 > ZINC03564209-1937 $$$$ ZINC03566579 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.4831 -6.9182 -0.4494 C 0 0 0 0 0 0 2.7222 -5.6533 -0.8216 C 0 0 0 0 0 0 3.1011 -4.5685 -0.3863 O 0 0 0 0 0 0 1.6722 -5.8141 -1.6443 N 0 0 0 0 0 0 0.7973 -4.8098 -2.1366 C 0 0 0 0 0 0 0.2194 -4.9965 -3.4106 C 0 0 0 0 0 0 -0.6554 -4.0294 -3.9437 C 0 0 0 0 0 0 -0.9631 -2.8715 -3.2042 C 0 0 0 0 0 0 -0.4040 -2.6845 -1.9260 C 0 0 0 0 0 0 0.4577 -3.6596 -1.3856 C 0 0 0 0 0 0 -0.7104 -1.5586 -1.2055 O 0 0 0 0 0 0 0.1544 -0.4834 -1.1900 C 0 0 0 0 0 0 1.4540 -0.4623 -1.8481 C 0 0 0 0 0 0 2.2226 0.5704 -1.8103 N 0 0 0 0 0 0 1.8323 1.7181 -1.1338 N 0 0 0 0 0 0 0.6530 1.8206 -0.4331 C 0 0 0 0 0 0 0.3459 2.8232 0.2137 O 0 0 0 0 0 0 -0.2094 0.6302 -0.5083 C 0 0 0 0 0 0 -1.7363 0.6702 0.3066 Cl 0 0 0 0 0 0 2.7487 2.8126 -1.1569 C 0 0 0 0 0 0 2.3438 4.1092 -1.5559 C 0 0 0 0 0 0 3.2762 5.1637 -1.6079 C 0 0 0 0 0 0 4.6242 4.9306 -1.2754 C 0 0 0 0 0 0 5.0402 3.6408 -0.8943 C 0 0 0 0 0 0 4.1081 2.5860 -0.8409 C 0 0 0 0 0 0 3.9292 -7.3719 -1.3342 H 0 0 0 0 0 0 4.2844 -6.6849 0.2527 H 0 0 0 0 0 0 2.8188 -7.6413 0.0238 H 0 0 0 0 0 0 1.5330 -6.7432 -2.0078 H 0 0 0 0 0 0 0.4507 -5.8750 -3.9956 H 0 0 0 0 0 0 -1.0904 -4.1744 -4.9219 H 0 0 0 0 0 0 -1.6340 -2.1283 -3.6108 H 0 0 0 0 0 0 0.8578 -3.5038 -0.3940 H 0 0 0 0 0 0 1.7532 -1.3647 -2.3809 H 0 0 0 0 0 0 1.3131 4.3023 -1.8164 H 0 0 0 0 0 0 2.9548 6.1520 -1.9028 H 0 0 0 0 0 0 5.3386 5.7404 -1.3144 H 0 0 0 0 0 0 6.0749 3.4589 -0.6429 H 0 0 0 0 0 0 4.4392 1.5995 -0.5504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03566579 > 46.2714 > 8.25712e-05 > 1 > ZINC03566579-1938 $$$$ ZINC03571165 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.6433 3.1053 -0.2706 C 0 0 0 0 0 0 -6.3069 2.7225 -0.5602 O 0 0 0 0 0 0 -5.8837 1.4501 -0.2292 C 0 0 0 0 0 0 -6.6957 0.5545 0.5153 C 0 0 0 0 0 0 -6.2334 -0.7282 0.8651 C 0 0 0 0 0 0 -7.0514 -1.6050 1.6084 C 0 0 0 0 0 0 -6.5805 -2.8865 1.9554 C 0 0 0 0 0 0 -5.2918 -3.2947 1.5607 C 0 0 0 0 0 0 -4.4727 -2.4221 0.8181 C 0 0 0 0 0 0 -4.9413 -1.1383 0.4699 C 0 0 0 0 0 0 -4.1291 -0.2611 -0.2708 C 0 0 0 0 0 0 -4.5808 1.0349 -0.6271 C 0 0 0 0 0 0 -3.6737 1.9291 -1.4178 C 0 0 0 0 0 0 -4.0380 2.8853 -2.1021 O 0 0 0 0 0 0 -2.3803 1.5757 -1.3001 O 0 0 0 0 0 0 -1.3774 2.3254 -1.9805 C 0 0 0 0 0 0 0.0052 1.7455 -1.6667 C 0 0 0 0 0 0 0.9758 2.1001 -2.3297 O 0 0 0 0 0 0 0.0721 0.8595 -0.6596 N 0 0 0 0 0 0 1.1897 0.1233 -0.1735 C 0 0 0 0 0 0 2.5350 0.4883 -0.4096 C 0 0 0 0 0 0 3.5556 -0.3093 0.1329 C 0 0 0 0 0 0 3.2005 -1.4355 0.8902 C 0 0 0 0 0 0 1.9245 -1.7860 1.1289 N 0 0 0 0 0 0 0.9438 -1.0244 0.6116 C 0 0 0 0 0 0 -0.6875 -1.4971 0.9369 Cl 0 0 0 0 0 0 -7.8196 4.1082 -0.6592 H 0 0 0 0 0 0 -8.3632 2.4376 -0.7460 H 0 0 0 0 0 0 -7.8260 3.1332 0.8043 H 0 0 0 0 0 0 -7.6850 0.8358 0.8398 H 0 0 0 0 0 0 -8.0413 -1.3009 1.9158 H 0 0 0 0 0 0 -7.2083 -3.5564 2.5250 H 0 0 0 0 0 0 -4.9302 -4.2773 1.8276 H 0 0 0 0 0 0 -3.4848 -2.7439 0.5213 H 0 0 0 0 0 0 -3.1518 -0.6047 -0.5745 H 0 0 0 0 0 0 -1.3987 3.3713 -1.6693 H 0 0 0 0 0 0 -1.5412 2.2927 -3.0593 H 0 0 0 0 0 0 -0.8255 0.6242 -0.2558 H 0 0 0 0 0 0 2.8078 1.3633 -0.9787 H 0 0 0 0 0 0 4.5942 -0.0602 -0.0284 H 0 0 0 0 0 0 3.9618 -2.0692 1.3208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC03571165 > -32.16 > 5.80119e-05 > 1 > ZINC03571165-1939 $$$$ ZINC03578168 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 1.7883 -4.5840 2.8497 C 0 0 0 0 0 0 3.0799 -4.6375 3.6399 C 0 0 0 0 0 0 4.2312 -5.2121 3.0655 C 0 0 0 0 0 0 5.4317 -5.2707 3.7985 C 0 0 0 0 0 0 5.4936 -4.7486 5.1070 C 0 0 0 0 0 0 4.3408 -4.1748 5.6801 C 0 0 0 0 0 0 3.1378 -4.1177 4.9494 C 0 0 0 0 0 0 6.7301 -4.8336 5.8788 C 0 0 0 0 0 0 6.9068 -5.4801 7.0788 C 0 0 0 0 0 0 8.5276 -5.4246 7.7033 S 0 0 0 0 0 0 9.0509 -4.4707 6.3259 C 0 0 0 0 0 0 7.9694 -4.2125 5.4314 C 0 0 0 0 0 0 8.3285 -3.4138 4.3174 C 0 0 0 0 0 0 9.6036 -2.9935 4.1625 N 0 0 0 0 0 0 10.5082 -3.3304 5.0768 C 0 0 0 0 0 0 10.3364 -4.0475 6.1818 N 0 0 0 0 0 0 7.3820 -3.0340 3.3931 O 0 0 0 0 0 0 7.8064 -2.2835 2.2566 C 0 0 0 0 0 0 6.5830 -1.8790 1.4358 C 0 0 0 0 0 0 6.7389 -1.4223 0.3051 O 0 0 0 0 0 0 5.3890 -2.0371 2.0329 N 0 0 0 0 0 0 4.0980 -1.6869 1.5587 C 0 0 0 0 0 0 3.7635 -1.6548 0.1749 C 0 0 0 0 0 0 2.4518 -1.3371 -0.2455 C 0 0 0 0 0 0 1.4946 -1.0626 0.7426 C 0 0 0 0 0 0 1.8103 -1.0971 2.0838 C 0 0 0 0 0 0 3.1047 -1.4076 2.5283 C 0 0 0 0 0 0 0.7063 -0.8097 2.8193 O 0 0 0 0 0 0 -0.3214 -0.5736 1.8910 C 0 0 0 0 0 0 0.1834 -0.7484 0.5920 O 0 0 0 0 0 0 1.3051 -5.5610 2.8486 H 0 0 0 0 0 0 1.0944 -3.8576 3.2740 H 0 0 0 0 0 0 1.9831 -4.2945 1.8163 H 0 0 0 0 0 0 4.1964 -5.6140 2.0630 H 0 0 0 0 0 0 6.3061 -5.7235 3.3539 H 0 0 0 0 0 0 4.3761 -3.7782 6.6844 H 0 0 0 0 0 0 2.2603 -3.6763 5.3998 H 0 0 0 0 0 0 6.1542 -6.0211 7.6345 H 0 0 0 0 0 0 11.5105 -2.9668 4.9031 H 0 0 0 0 0 0 8.4800 -2.8767 1.6365 H 0 0 0 0 0 0 8.3275 -1.3730 2.5568 H 0 0 0 0 0 0 5.4415 -2.4074 2.9723 H 0 0 0 0 0 0 4.5018 -1.8822 -0.5801 H 0 0 0 0 0 0 2.1920 -1.3111 -1.2931 H 0 0 0 0 0 0 3.3211 -1.4382 3.5856 H 0 0 0 0 0 0 -0.6892 0.4470 2.0048 H 0 0 0 0 0 0 -1.1401 -1.2732 2.0632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03578168 > -34.0856 > 5.6449e-05 > 1 > ZINC03578168-1940 $$$$ ZINC03582272 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -7.2746 0.4231 4.6477 C 0 0 0 0 0 0 -7.9947 0.3578 3.4255 O 0 0 0 0 0 0 -7.8300 -0.7573 2.6340 C 0 0 0 0 0 0 -8.5762 -0.8091 1.4408 C 0 0 0 0 0 0 -8.4691 -1.9098 0.5693 C 0 0 0 0 0 0 -7.6049 -2.9811 0.8723 C 0 0 0 0 0 0 -6.8627 -2.9375 2.0717 C 0 0 0 0 0 0 -6.9686 -1.8377 2.9448 C 0 0 0 0 0 0 -7.4991 -4.1154 -0.0392 C 0 0 0 0 0 0 -8.4571 -4.8888 -0.6308 C 0 0 0 0 0 0 -7.8280 -5.8640 -1.3998 N 0 0 0 0 0 0 -6.5436 -5.7161 -1.3114 N 0 0 0 0 0 0 -6.3047 -4.6502 -0.5059 N 0 0 0 0 0 0 -4.9717 -4.2394 -0.2645 C 0 0 0 0 0 0 -3.9835 -5.1882 0.0731 C 0 0 0 0 0 0 -2.6588 -4.7787 0.3203 C 0 0 0 0 0 0 -2.3053 -3.4102 0.2355 C 0 0 0 0 0 0 -3.2921 -2.4676 -0.1234 C 0 0 0 0 0 0 -4.6162 -2.8781 -0.3691 C 0 0 0 0 0 0 -0.9878 -2.9261 0.4547 N 0 0 0 0 0 0 0.0202 -3.4905 1.1437 C 0 0 0 0 0 0 -0.0556 -4.5561 1.7512 O 0 0 0 0 0 0 1.2851 -2.6823 1.1453 C 0 0 0 0 0 0 1.7945 -2.1666 -0.0705 C 0 0 0 0 0 0 2.9909 -1.4230 -0.0875 C 0 0 0 0 0 0 3.6913 -1.1922 1.1111 C 0 0 0 0 0 0 3.1948 -1.7071 2.3237 C 0 0 0 0 0 0 1.9990 -2.4512 2.3459 C 0 0 0 0 0 0 1.5396 -2.9092 3.5349 F 0 0 0 0 0 0 -7.5422 -0.3991 5.3127 H 0 0 0 0 0 0 -6.1973 0.4145 4.4766 H 0 0 0 0 0 0 -7.5191 1.3536 5.1600 H 0 0 0 0 0 0 -9.2388 0.0073 1.1935 H 0 0 0 0 0 0 -9.0502 -1.9233 -0.3412 H 0 0 0 0 0 0 -6.2037 -3.7543 2.3287 H 0 0 0 0 0 0 -6.3780 -1.8496 3.8477 H 0 0 0 0 0 0 -9.5337 -4.8340 -0.5545 H 0 0 0 0 0 0 -4.2392 -6.2352 0.1503 H 0 0 0 0 0 0 -1.9295 -5.5355 0.5698 H 0 0 0 0 0 0 -3.0487 -1.4183 -0.2046 H 0 0 0 0 0 0 -5.3634 -2.1445 -0.6356 H 0 0 0 0 0 0 -0.7883 -2.0028 0.1068 H 0 0 0 0 0 0 1.2796 -2.3559 -1.0018 H 0 0 0 0 0 0 3.3770 -1.0372 -1.0207 H 0 0 0 0 0 0 4.6110 -0.6251 1.1020 H 0 0 0 0 0 0 3.7288 -1.5329 3.2464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC03582272 > 30.1864 > 6.43808e-05 > 1 > ZINC03582272-1941 $$$$ ZINC03582289 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.3747 -4.0953 4.8827 C 0 0 0 0 0 0 -5.6214 -3.4162 4.9101 O 0 0 0 0 0 0 -6.2884 -3.2348 3.7187 C 0 0 0 0 0 0 -7.5376 -2.5876 3.7787 C 0 0 0 0 0 0 -8.2890 -2.3585 2.6102 C 0 0 0 0 0 0 -7.7999 -2.7675 1.3533 C 0 0 0 0 0 0 -6.5524 -3.4236 1.2897 C 0 0 0 0 0 0 -5.7997 -3.6546 2.4573 C 0 0 0 0 0 0 -8.5858 -2.5244 0.1486 C 0 0 0 0 0 0 -9.8941 -2.7890 -0.1418 C 0 0 0 0 0 0 -10.1498 -2.3822 -1.4481 N 0 0 0 0 0 0 -9.0708 -1.8770 -1.9580 N 0 0 0 0 0 0 -8.1009 -1.9300 -1.0100 N 0 0 0 0 0 0 -6.8158 -1.4069 -1.2926 C 0 0 0 0 0 0 -6.1728 -1.7158 -2.5101 C 0 0 0 0 0 0 -4.8934 -1.1983 -2.7913 C 0 0 0 0 0 0 -4.2443 -0.3511 -1.8607 C 0 0 0 0 0 0 -4.8883 -0.0496 -0.6421 C 0 0 0 0 0 0 -6.1671 -0.5678 -0.3622 C 0 0 0 0 0 0 -2.9469 0.1913 -2.0632 N 0 0 0 0 0 0 -2.2786 0.4009 -3.2131 C 0 0 0 0 0 0 -2.7281 0.1341 -4.3265 O 0 0 0 0 0 0 -0.8934 0.9742 -3.0570 C 0 0 0 0 0 0 0.1523 0.5689 -3.9255 C 0 0 0 0 0 0 1.4383 1.1310 -3.8062 C 0 0 0 0 0 0 1.7026 2.1026 -2.8245 C 0 0 0 0 0 0 0.6751 2.5100 -1.9553 C 0 0 0 0 0 0 -0.6134 1.9530 -2.0686 C 0 0 0 0 0 0 -1.5715 2.3664 -1.2022 F 0 0 0 0 0 0 -0.0442 -0.3805 -4.8716 F 0 0 0 0 0 0 -3.9837 -4.1703 5.8974 H 0 0 0 0 0 0 -4.4814 -5.1094 4.4950 H 0 0 0 0 0 0 -3.6394 -3.5546 4.2855 H 0 0 0 0 0 0 -7.9227 -2.2644 4.7347 H 0 0 0 0 0 0 -9.2434 -1.8575 2.6832 H 0 0 0 0 0 0 -6.1660 -3.7553 0.3367 H 0 0 0 0 0 0 -4.8508 -4.1580 2.3569 H 0 0 0 0 0 0 -10.6583 -3.2481 0.4690 H 0 0 0 0 0 0 -6.6553 -2.3594 -3.2315 H 0 0 0 0 0 0 -4.4276 -1.4713 -3.7268 H 0 0 0 0 0 0 -4.4128 0.5894 0.0880 H 0 0 0 0 0 0 -6.6513 -0.3206 0.5715 H 0 0 0 0 0 0 -2.4946 0.5741 -1.2465 H 0 0 0 0 0 0 2.2227 0.8081 -4.4756 H 0 0 0 0 0 0 2.6905 2.5316 -2.7380 H 0 0 0 0 0 0 0.8712 3.2545 -1.1971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC03582289 > 29.9034 > 0.000118859 > 1 > ZINC03582289-1942 $$$$ ZINC03582748 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.1488 2.8447 -0.4326 C 0 0 0 0 0 0 -1.3338 2.2804 0.6445 N 0 0 0 0 0 0 0.1071 2.2304 0.3334 C 0 0 0 0 0 0 0.9639 3.3723 0.8793 C 0 0 0 0 0 0 0.1904 4.3251 1.5523 N 0 0 0 0 0 0 -0.8014 4.1491 1.6121 H 0 0 0 0 0 0 0.7024 5.4242 2.1282 C 0 0 0 0 0 0 -0.0148 6.2303 2.7154 O 0 0 0 0 0 0 2.1902 5.5523 1.9804 C 0 0 0 0 0 0 3.0897 6.5705 2.4521 C 0 0 0 0 0 0 4.3901 6.2793 2.1227 C 0 0 0 0 0 0 4.5396 4.7936 1.2272 S 0 0 0 0 0 0 2.8209 4.5340 1.2992 C 0 0 0 0 0 0 2.2548 3.4142 0.7212 N 0 0 0 0 0 0 2.6699 7.7573 3.1973 C 0 0 0 0 0 0 1.8030 8.7073 2.6170 C 0 0 0 0 0 0 1.4261 9.8588 3.3356 C 0 0 0 0 0 0 1.9219 10.0710 4.6365 C 0 0 0 0 0 0 2.7952 9.1311 5.2172 C 0 0 0 0 0 0 3.1699 7.9794 4.4975 C 0 0 0 0 0 0 -1.8772 1.7758 1.7885 C 0 0 0 0 0 0 -1.0618 1.3725 2.8759 C 0 0 0 0 0 0 -1.6285 0.8624 4.0598 C 0 0 0 0 0 0 -3.0239 0.7422 4.1807 C 0 0 0 0 0 0 -3.8494 1.1340 3.1125 C 0 0 0 0 0 0 -3.2813 1.6454 1.9295 C 0 0 0 0 0 0 -2.7037 2.0565 -0.9438 H 0 0 0 0 0 0 -1.5466 3.3645 -1.1793 H 0 0 0 0 0 0 -2.8641 3.5698 -0.0414 H 0 0 0 0 0 0 0.5220 1.2864 0.6889 H 0 0 0 0 0 0 0.2486 2.1953 -0.7477 H 0 0 0 0 0 0 5.2711 6.8618 2.3467 H 0 0 0 0 0 0 1.4180 8.5470 1.6207 H 0 0 0 0 0 0 0.7536 10.5761 2.8886 H 0 0 0 0 0 0 1.6306 10.9527 5.1887 H 0 0 0 0 0 0 3.1758 9.2916 6.2153 H 0 0 0 0 0 0 3.8383 7.2593 4.9466 H 0 0 0 0 0 0 0.0133 1.4514 2.8359 H 0 0 0 0 0 0 -0.9888 0.5646 4.8778 H 0 0 0 0 0 0 -3.4591 0.3509 5.0893 H 0 0 0 0 0 0 -4.9223 1.0422 3.1984 H 0 0 0 0 0 0 -3.9537 1.9273 1.1342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03582748 > -3.71304 > 8.90305e-05 > 1 > ZINC03582748-1943 $$$$ ZINC03593611 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.5041 -2.0718 -1.1782 C 0 0 0 0 0 0 2.4278 -2.7536 -0.3074 C 0 0 0 0 0 0 2.9733 -3.0550 1.1024 C 0 0 0 0 0 0 1.1563 -1.9879 -0.2562 N 0 0 0 0 0 0 1.2261 -0.5621 -0.2865 C 0 0 0 0 0 0 0.8221 0.1426 -1.4435 C 0 0 0 0 0 0 0.9100 1.5475 -1.4849 C 0 0 0 0 0 0 1.4009 2.2561 -0.3715 C 0 0 0 0 0 0 1.8000 1.5597 0.7854 C 0 0 0 0 0 0 1.7131 0.1547 0.8292 C 0 0 0 0 0 0 -0.0653 -2.5883 -0.1757 C 0 0 0 0 0 0 -1.1181 -1.9444 -0.1253 O 0 0 0 0 0 0 -0.1621 -4.1262 -0.1529 C 0 0 0 0 0 0 -1.5149 -4.5672 0.1973 N 0 0 0 0 0 0 -1.9135 -4.8283 1.4429 C 0 0 0 0 0 0 -1.2353 -4.6664 2.4566 O 0 0 0 0 0 0 -3.3460 -5.3794 1.4058 C 0 0 2 0 0 0 -3.5392 -5.2966 -0.0361 N 0 0 0 0 0 0 -2.4506 -4.8994 -0.6941 C 0 0 0 0 0 0 -2.3458 -4.8587 -1.9162 O 0 0 0 0 0 0 -4.3669 -4.4246 2.0645 C 0 0 0 0 0 0 -3.3957 -6.8383 1.9371 C 0 0 0 0 0 0 -3.6048 -7.9073 1.0217 C 0 0 0 0 0 0 -3.6507 -9.2476 1.4464 C 0 0 0 0 0 0 -3.4895 -9.5589 2.8045 C 0 0 0 0 0 0 -3.2847 -8.5234 3.7302 C 0 0 0 0 0 0 -3.2373 -7.1770 3.3166 C 0 0 0 0 0 0 -2.9905 -6.0141 4.5707 Cl 0 0 0 0 0 0 3.8460 -1.1301 -0.7468 H 0 0 0 0 0 0 4.3798 -2.7118 -1.2890 H 0 0 0 0 0 0 3.1268 -1.8606 -2.1795 H 0 0 0 0 0 0 2.2518 -3.7082 -0.8018 H 0 0 0 0 0 0 2.2160 -3.4914 1.7542 H 0 0 0 0 0 0 3.8045 -3.7591 1.0534 H 0 0 0 0 0 0 3.3471 -2.1562 1.5914 H 0 0 0 0 0 0 0.4393 -0.3934 -2.3001 H 0 0 0 0 0 0 0.5962 2.0812 -2.3701 H 0 0 0 0 0 0 1.4644 3.3342 -0.4025 H 0 0 0 0 0 0 2.1676 2.1040 1.6431 H 0 0 0 0 0 0 2.0072 -0.3644 1.7285 H 0 0 0 0 0 0 0.1156 -4.5105 -1.1354 H 0 0 0 0 0 0 0.5475 -4.5433 0.5611 H 0 0 0 0 0 0 -4.3861 -5.5772 -0.5012 H 0 0 0 0 0 0 -5.3801 -4.8192 1.9916 H 0 0 0 0 0 0 -4.1614 -4.2339 3.1146 H 0 0 0 0 0 0 -4.3591 -3.4461 1.5813 H 0 0 0 0 0 0 -3.7308 -7.7322 -0.0357 H 0 0 0 0 0 0 -3.8087 -10.0388 0.7268 H 0 0 0 0 0 0 -3.5232 -10.5865 3.1369 H 0 0 0 0 0 0 -3.1621 -8.7613 4.7769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 M END > ZINC03593611 > 17_S_18_15_22_21 > 11.8352 > 5.51549e-05 > 1 > 17_S_18_15_22_21 > 17_S_18_15_22_21 > ZINC03593611-1944 $$$$ ZINC03593613 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.7136 2.8953 5.6134 C 0 0 0 0 0 0 3.1785 2.7576 5.5016 C 0 0 1 0 0 0 2.6738 2.8377 4.0545 C 0 0 0 0 0 0 2.8941 3.7624 3.2736 O 0 0 0 0 0 0 2.0153 1.7150 3.7621 N 0 0 0 0 0 0 2.1411 0.8140 4.7387 C 0 0 0 0 0 0 1.7285 -0.3418 4.7246 O 0 0 0 0 0 0 2.8471 1.3575 5.7299 N 0 0 0 0 0 0 1.4297 1.4197 2.4508 C 0 0 0 0 0 0 -0.0713 1.7658 2.4196 C 0 0 0 0 0 0 -0.5731 2.2676 3.4293 O 0 0 0 0 0 0 -0.7854 1.4989 1.2914 N 0 0 0 0 0 0 -0.1571 0.8207 0.1498 C 0 0 0 0 0 0 -2.1882 1.7695 1.1971 C 0 0 0 0 0 0 -3.0665 0.7744 0.7060 C 0 0 0 0 0 0 -4.4457 1.0332 0.5847 C 0 0 0 0 0 0 -4.9624 2.2907 0.9481 C 0 0 0 0 0 0 -4.0982 3.2900 1.4331 C 0 0 0 0 0 0 -2.7191 3.0327 1.5546 C 0 0 0 0 0 0 2.3816 3.7249 6.4183 C 0 0 0 0 0 0 1.4612 3.1925 7.3633 C 0 0 0 0 0 0 0.7062 4.0239 8.2104 C 0 0 0 0 0 0 0.8520 5.4171 8.1380 C 0 0 0 0 0 0 1.7553 5.9694 7.2159 C 0 0 0 0 0 0 2.5163 5.1463 6.3618 C 0 0 0 0 0 0 3.5927 5.9667 5.2874 Cl 0 0 0 0 0 0 5.2234 2.1367 5.0179 H 0 0 0 0 0 0 5.0847 3.8522 5.2551 H 0 0 0 0 0 0 5.0439 2.7807 6.6457 H 0 0 0 0 0 0 3.0732 0.8620 6.5759 H 0 0 0 0 0 0 1.5667 0.3639 2.2131 H 0 0 0 0 0 0 1.9457 1.9875 1.6756 H 0 0 0 0 0 0 0.0634 -0.2197 0.3915 H 0 0 0 0 0 0 0.7647 1.3143 -0.1585 H 0 0 0 0 0 0 -0.8040 0.8271 -0.7282 H 0 0 0 0 0 0 -2.6916 -0.2003 0.4299 H 0 0 0 0 0 0 -5.1087 0.2644 0.2152 H 0 0 0 0 0 0 -6.0207 2.4886 0.8574 H 0 0 0 0 0 0 -4.4917 4.2558 1.7147 H 0 0 0 0 0 0 -2.0711 3.8133 1.9278 H 0 0 0 0 0 0 1.2973 2.1302 7.4587 H 0 0 0 0 0 0 0.0087 3.5899 8.9130 H 0 0 0 0 0 0 0.2721 6.0606 8.7836 H 0 0 0 0 0 0 1.8679 7.0422 7.1580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 M END > ZINC03593613 > 2_R_8_3_20_1 > -0.75489 > 7.06876e-05 > 1 > 2_R_8_3_20_1 > 2_R_8_3_20_1 > ZINC03593613-1945 $$$$ ZINC03593614 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.5168 -1.4586 1.2590 C 0 0 0 0 0 0 1.3032 -0.5774 0.0076 C 0 0 2 0 0 0 2.0317 0.7707 0.1042 C 0 0 0 0 0 0 3.2522 0.9241 0.1058 O 0 0 0 0 0 0 1.1281 1.7499 0.1684 N 0 0 0 0 0 0 -0.1150 1.2724 0.0854 C 0 0 0 0 0 0 -1.1492 1.9310 0.0311 O 0 0 0 0 0 0 -0.0571 -0.0586 0.0676 N 0 0 0 0 0 0 1.4586 3.1780 0.1645 C 0 0 0 0 0 0 1.5363 3.7395 1.5976 C 0 0 0 0 0 0 1.3697 2.9577 2.5381 O 0 0 0 0 0 0 1.7750 5.0686 1.7717 N 0 0 0 0 0 0 1.8791 5.9691 0.6157 C 0 0 0 0 0 0 1.8361 5.6668 3.0710 C 0 0 0 0 0 0 1.1071 6.8503 3.3370 C 0 0 0 0 0 0 1.1755 7.4642 4.6028 C 0 0 0 0 0 0 1.9770 6.9054 5.6157 C 0 0 0 0 0 0 2.7105 5.7316 5.3616 C 0 0 0 0 0 0 2.6432 5.1169 4.0964 C 0 0 0 0 0 0 1.6183 -1.2861 -1.3384 C 0 0 0 0 0 0 0.6131 -1.3535 -2.3432 C 0 0 0 0 0 0 0.8462 -1.9757 -3.5832 C 0 0 0 0 0 0 2.0958 -2.5519 -3.8549 C 0 0 0 0 0 0 3.1050 -2.5025 -2.8802 C 0 0 0 0 0 0 2.8831 -1.8825 -1.6342 C 0 0 0 0 0 0 4.2145 -1.9114 -0.5330 Cl 0 0 0 0 0 0 0.9613 -2.3931 1.1831 H 0 0 0 0 0 0 2.5598 -1.7077 1.4361 H 0 0 0 0 0 0 1.1797 -0.9475 2.1624 H 0 0 0 0 0 0 -0.8769 -0.6408 0.0299 H 0 0 0 0 0 0 2.4147 3.3356 -0.3362 H 0 0 0 0 0 0 0.7083 3.7285 -0.4046 H 0 0 0 0 0 0 0.9090 6.0924 0.1328 H 0 0 0 0 0 0 2.2326 6.9588 0.9070 H 0 0 0 0 0 0 2.5956 5.6037 -0.1201 H 0 0 0 0 0 0 0.4792 7.2904 2.5762 H 0 0 0 0 0 0 0.6097 8.3635 4.7978 H 0 0 0 0 0 0 2.0277 7.3748 6.5875 H 0 0 0 0 0 0 3.3253 5.2990 6.1374 H 0 0 0 0 0 0 3.2150 4.2167 3.9197 H 0 0 0 0 0 0 -0.3661 -0.9248 -2.1958 H 0 0 0 0 0 0 0.0636 -2.0091 -4.3281 H 0 0 0 0 0 0 2.2813 -3.0307 -4.8056 H 0 0 0 0 0 0 4.0676 -2.9473 -3.0870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 M END > ZINC03593614 > 2_S_8_3_20_1 > -0.421709 > 8.1577e-05 > 1 > 2_S_8_3_20_1 > 2_S_8_3_20_1 > ZINC03593614-1946 $$$$ ZINC03599923 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.3698 2.2046 -1.0796 C 0 0 0 0 0 0 -1.4605 0.7198 -0.8639 C 0 0 0 0 0 0 -2.3299 -0.1025 -1.5496 C 0 0 0 0 0 0 -2.2380 -1.7815 -1.0929 S 0 0 0 0 0 0 -0.9754 -1.4342 0.0700 C 0 0 0 0 0 0 -0.6544 -0.0448 0.0785 C 0 0 0 0 0 0 0.3701 0.2968 0.9951 C 0 0 0 0 0 0 0.9446 -0.6539 1.7636 N 0 0 0 0 0 0 0.5322 -1.9125 1.6449 C 0 0 0 0 0 0 -0.4039 -2.4012 0.8392 N 0 0 0 0 0 0 0.8036 1.5994 1.1040 O 0 0 0 0 0 0 1.7593 1.9052 2.1220 C 0 0 0 0 0 0 2.0772 3.3989 2.0813 C 0 0 0 0 0 0 2.7340 3.9059 2.9877 O 0 0 0 0 0 0 1.6134 4.0626 1.0096 N 0 0 0 0 0 0 1.7379 5.4349 0.6545 C 0 0 0 0 0 0 1.9250 6.4434 1.6306 C 0 0 0 0 0 0 1.9989 7.7975 1.2582 C 0 0 0 0 0 0 1.8760 8.1649 -0.0926 C 0 0 0 0 0 0 1.6807 7.1771 -1.0776 C 0 0 0 0 0 0 1.6123 5.8056 -0.7122 C 0 0 0 0 0 0 1.4275 4.8391 -1.7326 C 0 0 0 0 0 0 1.3017 5.2298 -3.0796 C 0 0 0 0 0 0 1.3627 6.5909 -3.4280 C 0 0 0 0 0 0 1.5543 7.5623 -2.4286 C 0 0 0 0 0 0 -3.3052 0.3109 -2.6035 C 0 0 0 0 0 0 -1.1284 2.7342 -0.1584 H 0 0 0 0 0 0 -0.6054 2.4474 -1.8174 H 0 0 0 0 0 0 -2.3112 2.6217 -1.4379 H 0 0 0 0 0 0 1.0249 -2.6311 2.2835 H 0 0 0 0 0 0 1.3667 1.6531 3.1085 H 0 0 0 0 0 0 2.6850 1.3484 1.9680 H 0 0 0 0 0 0 1.1490 3.4688 0.3410 H 0 0 0 0 0 0 2.0038 6.1996 2.6797 H 0 0 0 0 0 0 2.1446 8.5552 2.0142 H 0 0 0 0 0 0 1.9312 9.2084 -0.3671 H 0 0 0 0 0 0 1.3921 3.7851 -1.5076 H 0 0 0 0 0 0 1.1639 4.4831 -3.8484 H 0 0 0 0 0 0 1.2686 6.8907 -4.4618 H 0 0 0 0 0 0 1.6054 8.6055 -2.7049 H 0 0 0 0 0 0 -3.7627 -0.5551 -3.0829 H 0 0 0 0 0 0 -4.1048 0.9153 -2.1749 H 0 0 0 0 0 0 -2.8142 0.8981 -3.3797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03599923 > -32.9023 > 0.000119871 > 1 > ZINC03599923-1947 $$$$ ZINC03600826 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.6145 5.8814 -0.9937 C 0 0 0 0 0 0 -1.8355 5.1728 -2.1864 C 0 0 0 0 0 0 -1.5694 3.7928 -2.2437 C 0 0 0 0 0 0 -1.0642 3.0978 -1.1160 C 0 0 0 0 0 0 -0.8713 3.8198 0.0940 C 0 0 0 0 0 0 -1.1377 5.2045 0.1424 C 0 0 0 0 0 0 -0.3820 3.1389 1.3624 C 0 0 0 0 0 0 -0.6253 1.6276 1.3600 C 0 0 0 0 0 0 -0.0934 1.0111 0.0652 C 0 0 0 0 0 0 -0.8009 1.5801 -1.1877 C 0 0 2 0 0 0 -0.0366 1.1746 -2.4527 C 0 0 0 0 0 0 1.1260 1.4907 -2.7089 O 0 0 0 0 0 0 -0.8297 0.4033 -3.1998 N 0 0 0 0 0 0 -2.0289 0.2383 -2.6278 C 0 0 0 0 0 0 -2.9712 -0.3974 -3.0905 O 0 0 0 0 0 0 -2.0336 0.8628 -1.4492 N 0 0 0 0 0 0 -0.4736 -0.1086 -4.5280 C 0 0 0 0 0 0 -0.8959 0.8705 -5.6350 C 0 0 0 0 0 0 -1.4561 1.9268 -5.3352 O 0 0 0 0 0 0 -0.6023 0.4889 -7.0492 C 0 0 0 0 0 0 0.0424 -0.7267 -7.3881 C 0 0 0 0 0 0 0.3002 -1.0473 -8.7364 C 0 0 0 0 0 0 -0.0811 -0.1612 -9.7603 C 0 0 0 0 0 0 -0.7216 1.0482 -9.4364 C 0 0 0 0 0 0 -0.9802 1.3707 -8.0893 C 0 0 0 0 0 0 0.2690 -0.5987 -11.5778 Br 0 0 0 0 0 0 -1.8168 6.9417 -0.9484 H 0 0 0 0 0 0 -2.2103 5.6860 -3.0603 H 0 0 0 0 0 0 -1.7587 3.2779 -3.1740 H 0 0 0 0 0 0 -0.9803 5.7562 1.0581 H 0 0 0 0 0 0 0.6849 3.3436 1.4629 H 0 0 0 0 0 0 -0.8679 3.5870 2.2303 H 0 0 0 0 0 0 -1.6934 1.4257 1.4497 H 0 0 0 0 0 0 -0.1465 1.1713 2.2269 H 0 0 0 0 0 0 -0.1727 -0.0765 0.0974 H 0 0 0 0 0 0 0.9755 1.2278 0.0080 H 0 0 0 0 0 0 -2.8496 0.9358 -0.8648 H 0 0 0 0 0 0 0.6025 -0.2763 -4.5881 H 0 0 0 0 0 0 -0.9598 -1.0707 -4.6953 H 0 0 0 0 0 0 0.3503 -1.4321 -6.6311 H 0 0 0 0 0 0 0.7921 -1.9750 -8.9900 H 0 0 0 0 0 0 -1.0141 1.7283 -10.2230 H 0 0 0 0 0 0 -1.4736 2.3049 -7.8574 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03600826 > 10_R_16_11_4_9 > -1.90481 > 0.000103399 > 1 > 10_R_16_11_4_9 > 10_R_16_11_4_9 > ZINC03600826-1948 $$$$ ZINC03602632 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -8.6847 -7.6754 0.8004 C 0 0 0 0 0 0 -8.9755 -7.3158 -0.5294 C 0 0 0 0 0 0 -8.3034 -6.2324 -1.1293 C 0 0 0 0 0 0 -7.3359 -5.5002 -0.4055 C 0 0 0 0 0 0 -7.0500 -5.8682 0.9295 C 0 0 0 0 0 0 -7.7220 -6.9517 1.5297 C 0 0 0 0 0 0 -6.6452 -4.3775 -1.0401 C 0 0 0 0 0 0 -6.7977 -3.9046 -2.2830 N 0 0 0 0 0 0 -5.9270 -2.8456 -2.3995 N 0 0 0 0 0 0 -5.3135 -2.7568 -1.2191 C 0 0 0 0 0 0 -5.7173 -3.6883 -0.3222 O 0 0 0 0 0 0 -4.0813 -1.6191 -0.6957 S 0 0 0 0 0 0 -3.9663 -0.6352 -2.2295 C 0 0 0 0 0 0 -2.9612 0.5156 -2.1845 C 0 0 0 0 0 0 -2.9077 1.2875 -3.1379 O 0 0 0 0 0 0 -2.1982 0.6063 -1.0808 N 0 0 0 0 0 0 -1.1887 1.5454 -0.7350 C 0 0 0 0 0 0 -0.5798 2.4321 -1.6666 C 0 0 0 0 0 0 0.4295 3.3307 -1.2567 C 0 0 0 0 0 0 0.8223 3.3248 0.0914 C 0 0 0 0 0 0 0.2397 2.4577 1.0047 C 0 0 0 0 0 0 -0.7656 1.5562 0.6159 C 0 0 0 0 0 0 0.8225 2.6303 2.3806 C 0 0 0 0 0 0 1.7183 3.8855 2.2465 C 0 0 0 0 0 0 1.8695 4.1899 0.7364 C 0 0 0 0 0 0 -9.2002 -8.5064 1.2606 H 0 0 0 0 0 0 -9.7142 -7.8703 -1.0904 H 0 0 0 0 0 0 -8.5321 -5.9621 -2.1509 H 0 0 0 0 0 0 -6.3136 -5.3218 1.5011 H 0 0 0 0 0 0 -7.4989 -7.2278 2.5504 H 0 0 0 0 0 0 -4.9480 -0.2207 -2.4622 H 0 0 0 0 0 0 -3.6945 -1.2910 -3.0574 H 0 0 0 0 0 0 -2.4183 -0.0855 -0.3794 H 0 0 0 0 0 0 -0.8650 2.4389 -2.7074 H 0 0 0 0 0 0 0.8875 4.0033 -1.9668 H 0 0 0 0 0 0 -1.2035 0.8912 1.3456 H 0 0 0 0 0 0 0.0423 2.7586 3.1316 H 0 0 0 0 0 0 1.4118 1.7487 2.6351 H 0 0 0 0 0 0 1.1999 4.7248 2.7118 H 0 0 0 0 0 0 2.6761 3.7810 2.7568 H 0 0 0 0 0 0 2.8537 3.8976 0.3690 H 0 0 0 0 0 0 1.7104 5.2446 0.5092 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03602632 > 4.65432 > 0.000123492 > 1 > ZINC03602632-1949 $$$$ ZINC03604546 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.0337 2.9271 -2.5719 C 0 0 0 0 0 0 -3.9963 2.1988 -3.4011 C 0 0 0 0 0 0 -4.3880 1.1820 -4.2945 C 0 0 0 0 0 0 -3.4184 0.5063 -5.0591 C 0 0 0 0 0 0 -2.0568 0.8438 -4.9364 C 0 0 0 0 0 0 -1.6553 1.8714 -4.0503 C 0 0 0 0 0 0 -2.6336 2.5402 -3.2847 C 0 0 0 0 0 0 -0.3008 2.2466 -3.8504 N 0 0 0 0 0 0 0.7482 2.1240 -4.6820 C 0 0 0 0 0 0 0.6972 1.6092 -5.7972 O 0 0 0 0 0 0 2.0744 2.6963 -4.1848 C 0 0 0 0 0 0 1.9755 2.9908 -2.7914 O 0 0 0 0 0 0 3.0661 3.5571 -2.1693 C 0 0 0 0 0 0 3.0635 3.7957 -0.7715 C 0 0 0 0 0 0 2.1140 3.5415 0.3047 C 0 0 0 0 0 0 2.5884 4.0158 1.5046 C 0 0 0 0 0 0 4.1674 4.7358 1.4303 S 0 0 0 0 0 0 4.2496 4.4328 -0.2962 C 0 0 0 0 0 0 5.3304 4.7892 -1.0422 N 0 0 0 0 0 0 5.1792 4.4797 -2.3247 C 0 0 0 0 0 0 4.1377 3.9041 -2.9167 N 0 0 0 0 0 0 0.8381 2.8669 0.0832 C 0 0 0 0 0 0 -0.3666 3.5076 0.4382 C 0 0 0 0 0 0 -1.5997 2.8502 0.2604 C 0 0 0 0 0 0 -1.6323 1.5464 -0.2707 C 0 0 0 0 0 0 -0.4322 0.9024 -0.6268 C 0 0 0 0 0 0 0.8001 1.5595 -0.4453 C 0 0 0 0 0 0 -5.9152 2.3053 -2.4132 H 0 0 0 0 0 0 -4.6305 3.1942 -1.5946 H 0 0 0 0 0 0 -5.3447 3.8412 -3.0780 H 0 0 0 0 0 0 -5.4300 0.9144 -4.3973 H 0 0 0 0 0 0 -3.7169 -0.2762 -5.7412 H 0 0 0 0 0 0 -1.3351 0.2977 -5.5255 H 0 0 0 0 0 0 -2.3389 3.3216 -2.5992 H 0 0 0 0 0 0 -0.0874 2.7182 -2.9827 H 0 0 0 0 0 0 2.2931 3.5967 -4.7613 H 0 0 0 0 0 0 2.8685 1.9706 -4.3676 H 0 0 0 0 0 0 2.0885 3.9604 2.4609 H 0 0 0 0 0 0 6.0061 4.7354 -2.9712 H 0 0 0 0 0 0 -0.3469 4.5063 0.8504 H 0 0 0 0 0 0 -2.5206 3.3448 0.5333 H 0 0 0 0 0 0 -2.5776 1.0419 -0.4139 H 0 0 0 0 0 0 -0.4575 -0.0965 -1.0383 H 0 0 0 0 0 0 1.7180 1.0541 -0.7093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 21 2 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03604546 > -42.296 > 7.28434e-05 > 1 > ZINC03604546-1950 $$$$ ZINC03604555 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -8.7107 5.2482 0.7368 C 0 0 0 0 0 0 -7.4796 4.4763 0.3097 C 0 0 0 0 0 0 -6.4149 4.2825 1.2120 C 0 0 0 0 0 0 -5.2716 3.5649 0.8120 C 0 0 0 0 0 0 -5.1791 3.0303 -0.4900 C 0 0 0 0 0 0 -6.2457 3.2368 -1.3965 C 0 0 0 0 0 0 -7.3897 3.9536 -0.9959 C 0 0 0 0 0 0 -3.9854 2.3433 -0.8343 N 0 0 0 0 0 0 -3.7935 1.3877 -1.7604 C 0 0 0 0 0 0 -4.6667 0.9643 -2.5151 O 0 0 0 0 0 0 -2.3889 0.7919 -1.8367 C 0 0 0 0 0 0 -1.4836 1.6083 -1.0945 O 0 0 0 0 0 0 -0.1671 1.2116 -1.0159 C 0 0 0 0 0 0 0.7994 2.0258 -0.3734 C 0 0 0 0 0 0 0.7645 3.3328 0.2698 C 0 0 0 0 0 0 1.9949 3.6629 0.7860 C 0 0 0 0 0 0 3.2413 2.4853 0.5063 S 0 0 0 0 0 0 2.1038 1.4471 -0.3354 C 0 0 0 0 0 0 2.4708 0.2463 -0.8600 N 0 0 0 0 0 0 1.4536 -0.3797 -1.4409 C 0 0 0 0 0 0 0.1898 0.0194 -1.5436 N 0 0 0 0 0 0 -0.4488 4.1426 0.3293 C 0 0 0 0 0 0 -1.0885 4.5628 -0.8557 C 0 0 0 0 0 0 -2.2441 5.3650 -0.7927 C 0 0 0 0 0 0 -2.7599 5.7590 0.4565 C 0 0 0 0 0 0 -2.1224 5.3459 1.6422 C 0 0 0 0 0 0 -0.9682 4.5409 1.5780 C 0 0 0 0 0 0 -8.8799 5.1511 1.8095 H 0 0 0 0 0 0 -8.5922 6.3060 0.5010 H 0 0 0 0 0 0 -9.5984 4.8786 0.2226 H 0 0 0 0 0 0 -6.4696 4.6824 2.2140 H 0 0 0 0 0 0 -4.4638 3.4281 1.5161 H 0 0 0 0 0 0 -6.2017 2.8592 -2.4074 H 0 0 0 0 0 0 -8.1959 4.1002 -1.6999 H 0 0 0 0 0 0 -3.1669 2.5546 -0.2808 H 0 0 0 0 0 0 -2.0816 0.7318 -2.8820 H 0 0 0 0 0 0 -2.4263 -0.2205 -1.4313 H 0 0 0 0 0 0 2.2485 4.5713 1.3134 H 0 0 0 0 0 0 1.6811 -1.3401 -1.8801 H 0 0 0 0 0 0 -0.6920 4.2728 -1.8182 H 0 0 0 0 0 0 -2.7354 5.6789 -1.7027 H 0 0 0 0 0 0 -3.6489 6.3722 0.5033 H 0 0 0 0 0 0 -2.5181 5.6485 2.6010 H 0 0 0 0 0 0 -0.4810 4.2295 2.4908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 21 2 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03604555 > -43.6548 > 0.000108152 > 1 > ZINC03604555-1951 $$$$ ZINC03604565 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -0.6139 0.0166 -1.5681 C 0 0 0 0 0 0 -0.4139 0.9098 -0.4984 C 0 0 0 0 0 0 0.8293 1.5525 -0.3413 C 0 0 0 0 0 0 1.8751 1.3121 -1.2570 C 0 0 0 0 0 0 1.6698 0.4173 -2.3270 C 0 0 0 0 0 0 0.4275 -0.2279 -2.4839 C 0 0 0 0 0 0 3.1759 1.9513 -1.0808 C 0 0 0 0 0 0 4.3819 1.3165 -0.9021 C 0 0 0 0 0 0 5.7383 2.3796 -0.6812 S 0 0 0 0 0 0 4.6960 3.7818 -0.8474 C 0 0 0 0 0 0 3.3399 3.3990 -1.0755 C 0 0 0 0 0 0 2.4595 4.4961 -1.2502 C 0 0 0 0 0 0 2.9252 5.7625 -1.1695 N 0 0 0 0 0 0 4.2188 5.9606 -0.9358 C 0 0 0 0 0 0 5.1744 5.0534 -0.7691 N 0 0 0 0 0 0 1.1257 4.2922 -1.5260 O 0 0 0 0 0 0 0.2746 5.4341 -1.6182 C 0 0 0 0 0 0 -1.1371 4.9866 -1.9928 C 0 0 0 0 0 0 -2.0646 5.7892 -1.9109 O 0 0 0 0 0 0 -1.2661 3.7172 -2.4162 N 0 0 0 0 0 0 -2.4246 3.0404 -2.8811 C 0 0 0 0 0 0 -3.7440 3.3882 -2.4723 C 0 0 0 0 0 0 -4.8624 2.6602 -2.9385 C 0 0 0 0 0 0 -4.6290 1.5833 -3.8067 C 0 0 0 0 0 0 -3.3545 1.2361 -4.2005 C 0 0 0 0 0 0 -2.2276 1.9443 -3.7557 C 0 0 0 0 0 0 -3.4101 0.1614 -5.0276 O 0 0 0 0 0 0 -4.7732 -0.1546 -5.1537 C 0 0 0 0 0 0 -5.5265 0.7396 -4.3753 O 0 0 0 0 0 0 -1.5687 -0.4754 -1.6901 H 0 0 0 0 0 0 -1.2137 1.0997 0.2031 H 0 0 0 0 0 0 0.9801 2.2275 0.4889 H 0 0 0 0 0 0 2.4670 0.2223 -3.0300 H 0 0 0 0 0 0 0.2727 -0.9122 -3.3059 H 0 0 0 0 0 0 4.5481 0.2494 -0.8666 H 0 0 0 0 0 0 4.5348 6.9922 -0.8821 H 0 0 0 0 0 0 0.2423 5.9657 -0.6659 H 0 0 0 0 0 0 0.6266 6.1253 -2.3857 H 0 0 0 0 0 0 -0.3964 3.2027 -2.4494 H 0 0 0 0 0 0 -3.9174 4.2085 -1.7915 H 0 0 0 0 0 0 -5.8648 2.9202 -2.6333 H 0 0 0 0 0 0 -1.2408 1.6473 -4.0779 H 0 0 0 0 0 0 -4.9470 -1.1750 -4.8100 H 0 0 0 0 0 0 -5.0731 -0.0702 -6.1990 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03604565 > -30.7549 > 0.000100012 > 1 > ZINC03604565-1952 $$$$ ZINC03604574 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.1198 1.6739 -5.8626 C 0 0 0 0 0 0 -1.2724 2.3343 -4.6156 O 0 0 0 0 0 0 -2.4811 2.2187 -3.9575 C 0 0 0 0 0 0 -3.5739 1.4563 -4.4410 C 0 0 0 0 0 0 -4.7747 1.3861 -3.7096 C 0 0 0 0 0 0 -4.8971 2.0720 -2.4881 C 0 0 0 0 0 0 -3.8194 2.8314 -1.9976 C 0 0 0 0 0 0 -2.6138 2.9125 -2.7334 C 0 0 0 0 0 0 -1.4753 3.6329 -2.2926 N 0 0 0 0 0 0 -1.3816 4.6547 -1.4271 C 0 0 0 0 0 0 -2.3315 5.1422 -0.8169 O 0 0 0 0 0 0 0.0166 5.2364 -1.2301 C 0 0 0 0 0 0 0.9824 4.2357 -1.5429 O 0 0 0 0 0 0 2.3134 4.5365 -1.3689 C 0 0 0 0 0 0 3.3049 3.5292 -1.4794 C 0 0 0 0 0 0 3.2753 2.0934 -1.7291 C 0 0 0 0 0 0 4.5472 1.5742 -1.7771 C 0 0 0 0 0 0 5.8157 2.7280 -1.4974 S 0 0 0 0 0 0 4.6367 4.0154 -1.3156 C 0 0 0 0 0 0 5.0019 5.3011 -1.0585 N 0 0 0 0 0 0 3.9540 6.1127 -0.9709 C 0 0 0 0 0 0 2.6659 5.8157 -1.1109 N 0 0 0 0 0 0 2.0269 1.3554 -1.9042 C 0 0 0 0 0 0 1.0468 1.3487 -0.8893 C 0 0 0 0 0 0 -0.1522 0.6308 -1.0636 C 0 0 0 0 0 0 -0.3710 -0.0966 -2.2488 C 0 0 0 0 0 0 0.6113 -0.1069 -3.2576 C 0 0 0 0 0 0 1.8068 0.6179 -3.0855 C 0 0 0 0 0 0 -0.1182 1.8635 -6.2483 H 0 0 0 0 0 0 -1.2328 0.5941 -5.7587 H 0 0 0 0 0 0 -1.8336 2.0441 -6.5997 H 0 0 0 0 0 0 -3.5177 0.9150 -5.3723 H 0 0 0 0 0 0 -5.6034 0.8037 -4.0858 H 0 0 0 0 0 0 -5.8165 2.0164 -1.9233 H 0 0 0 0 0 0 -3.9338 3.3383 -1.0511 H 0 0 0 0 0 0 -0.6115 3.3726 -2.7488 H 0 0 0 0 0 0 0.1251 5.5661 -0.1954 H 0 0 0 0 0 0 0.1288 6.1044 -1.8814 H 0 0 0 0 0 0 4.8134 0.5412 -1.9485 H 0 0 0 0 0 0 4.1780 7.1493 -0.7659 H 0 0 0 0 0 0 1.2089 1.9011 0.0248 H 0 0 0 0 0 0 -0.9062 0.6420 -0.2898 H 0 0 0 0 0 0 -1.2942 -0.6413 -2.3848 H 0 0 0 0 0 0 0.4444 -0.6652 -4.1667 H 0 0 0 0 0 0 2.5534 0.6121 -3.8662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03604574 > -46.7802 > 0.000148633 > 1 > ZINC03604574-1953 $$$$ ZINC03606020 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.4588 -3.1147 -0.4840 C 0 0 0 0 0 0 2.5958 -2.0865 0.6644 C 0 0 1 0 0 0 2.5449 -2.6598 1.5891 H 0 0 0 0 0 0 3.9469 -1.3360 0.5762 C 0 0 0 0 0 0 3.9714 -0.2989 -0.0889 O 0 0 0 0 0 0 5.0355 -1.8388 1.2164 N 0 0 0 0 0 0 5.0119 -3.0419 2.0677 C 0 0 0 0 0 0 6.4599 -3.2651 2.5559 C 0 0 0 0 0 0 7.2002 -2.1097 1.9532 C 0 0 0 0 0 0 6.3549 -1.3104 1.1891 C 0 0 0 0 0 0 6.8631 -0.1682 0.5301 C 0 0 0 0 0 0 8.2347 0.1393 0.6670 C 0 0 0 0 0 0 9.0824 -0.6801 1.4472 C 0 0 0 0 0 0 8.5676 -1.8195 2.1007 C 0 0 0 0 0 0 1.4829 -1.1097 0.7383 N 0 0 0 0 0 0 1.2089 -0.4609 1.8781 C 0 0 0 0 0 0 1.7789 -0.6438 2.9539 O 0 0 0 0 0 0 0.0978 0.5673 1.6373 C 0 0 2 0 0 0 0.0213 0.4085 0.1956 N 0 0 0 0 0 0 0.7820 -0.5779 -0.2778 C 0 0 0 0 0 0 0.8087 -0.8997 -1.4611 O 0 0 0 0 0 0 0.5522 2.0162 1.9221 C 0 0 0 0 0 0 -1.2137 0.1529 2.3591 C 0 0 0 0 0 0 -2.3212 -0.2995 1.5889 C 0 0 0 0 0 0 -3.5297 -0.6944 2.1910 C 0 0 0 0 0 0 -3.6670 -0.6458 3.5860 C 0 0 0 0 0 0 -2.5915 -0.1987 4.3702 C 0 0 0 0 0 0 -1.3763 0.1998 3.7781 C 0 0 0 0 0 0 -0.1495 0.7386 4.8690 Cl 0 0 0 0 0 0 1.4718 -3.5775 -0.4905 H 0 0 0 0 0 0 2.6259 -2.6607 -1.4621 H 0 0 0 0 0 0 3.1915 -3.9152 -0.3836 H 0 0 0 0 0 0 4.3545 -2.8801 2.9236 H 0 0 0 0 0 0 4.6559 -3.9118 1.5155 H 0 0 0 0 0 0 6.8713 -4.2078 2.1936 H 0 0 0 0 0 0 6.5327 -3.2414 3.6439 H 0 0 0 0 0 0 6.2375 0.4737 -0.0715 H 0 0 0 0 0 0 8.6378 1.0096 0.1700 H 0 0 0 0 0 0 10.1295 -0.4321 1.5431 H 0 0 0 0 0 0 9.2093 -2.4505 2.6981 H 0 0 0 0 0 0 -0.5655 0.9721 -0.3965 H 0 0 0 0 0 0 1.4285 2.2785 1.3269 H 0 0 0 0 0 0 -0.2349 2.7306 1.6814 H 0 0 0 0 0 0 0.8389 2.1799 2.9578 H 0 0 0 0 0 0 -2.2754 -0.3620 0.5125 H 0 0 0 0 0 0 -4.3529 -1.0363 1.5795 H 0 0 0 0 0 0 -4.5927 -0.9479 4.0544 H 0 0 0 0 0 0 -2.6967 -0.1577 5.4446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 M END > ZINC03606020 > 2_S_15_4_1_3 > 18_S_19_16_23_22 > 27.2562 > 4.34839e-05 > 1 > 2_S_15_4_1_3 > 18_S_19_16_23_22 > 2_S_15_4_1_3 > 18_S_19_16_23_22 > ZINC03606020-1954 $$$$ ZINC03606022 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.3929 7.2122 -2.3650 C 0 0 0 0 0 0 0.4860 5.9929 -2.7327 C 0 0 2 0 0 0 1.4369 6.4005 -3.0729 H 0 0 0 0 0 0 -0.1727 5.1576 -3.8568 C 0 0 0 0 0 0 -0.9511 4.2670 -3.5113 O 0 0 0 0 0 0 0.1180 5.4339 -5.1555 N 0 0 0 0 0 0 1.0814 6.4625 -5.5866 C 0 0 0 0 0 0 1.0624 6.4648 -7.1309 C 0 0 0 0 0 0 0.0927 5.3694 -7.4571 C 0 0 0 0 0 0 -0.4327 4.7984 -6.3016 C 0 0 0 0 0 0 -1.3713 3.7459 -6.3944 C 0 0 0 0 0 0 -1.7574 3.2929 -7.6751 C 0 0 0 0 0 0 -1.2157 3.8811 -8.8410 C 0 0 0 0 0 0 -0.2797 4.9318 -8.7398 C 0 0 0 0 0 0 0.8100 5.1094 -1.5873 N 0 0 0 0 0 0 1.8782 4.3015 -1.6208 C 0 0 0 0 0 0 2.7625 4.3272 -2.4772 O 0 0 0 0 0 0 1.8436 3.3449 -0.4244 C 0 0 2 0 0 0 0.6720 3.9097 0.2223 N 0 0 0 0 0 0 0.0592 4.8435 -0.5048 C 0 0 0 0 0 0 -1.0005 5.3660 -0.1755 O 0 0 0 0 0 0 3.0400 3.5375 0.5348 C 0 0 0 0 0 0 1.6266 1.8834 -0.9028 C 0 0 0 0 0 0 0.3607 1.2651 -0.7040 C 0 0 0 0 0 0 0.1047 -0.0511 -1.1290 C 0 0 0 0 0 0 1.1113 -0.7907 -1.7669 C 0 0 0 0 0 0 2.3700 -0.2051 -1.9766 C 0 0 0 0 0 0 2.6375 1.1132 -1.5564 C 0 0 0 0 0 0 4.2315 1.6970 -1.8805 Cl 0 0 0 0 0 0 0.0101 7.7519 -1.5078 H 0 0 0 0 0 0 -0.4511 7.9174 -3.1940 H 0 0 0 0 0 0 -1.4183 6.9220 -2.1303 H 0 0 0 0 0 0 0.8130 7.4454 -5.1986 H 0 0 0 0 0 0 2.0812 6.2088 -5.2302 H 0 0 0 0 0 0 0.7077 7.4146 -7.5324 H 0 0 0 0 0 0 2.0443 6.2463 -7.5522 H 0 0 0 0 0 0 -1.7991 3.2791 -5.5200 H 0 0 0 0 0 0 -2.4732 2.4886 -7.7623 H 0 0 0 0 0 0 -1.5202 3.5238 -9.8140 H 0 0 0 0 0 0 0.1385 5.3862 -9.6262 H 0 0 0 0 0 0 0.2807 3.5475 1.0757 H 0 0 0 0 0 0 4.0036 3.3808 0.0570 H 0 0 0 0 0 0 3.0696 4.5535 0.9311 H 0 0 0 0 0 0 2.9768 2.8559 1.3830 H 0 0 0 0 0 0 -0.4578 1.7868 -0.2321 H 0 0 0 0 0 0 -0.8701 -0.4905 -0.9704 H 0 0 0 0 0 0 0.9191 -1.8007 -2.0987 H 0 0 0 0 0 0 3.1452 -0.7723 -2.4709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 M END > ZINC03606022 > 2_R_15_4_1_3 > 18_S_19_16_23_22 > 27.3665 > 5.69786e-05 > 1 > 2_R_15_4_1_3 > 18_S_19_16_23_22 > 2_R_15_4_1_3 > 18_S_19_16_23_22 > ZINC03606022-1955 $$$$ ZINC03606024 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.9409 4.2010 -1.8589 C 0 0 0 0 0 0 4.6267 4.5092 -2.6153 C 0 0 1 0 0 0 4.8070 5.4311 -3.1663 H 0 0 0 0 0 0 4.2704 3.3619 -3.5912 C 0 0 0 0 0 0 3.5879 2.4378 -3.1454 O 0 0 0 0 0 0 4.7182 3.4091 -4.8736 N 0 0 0 0 0 0 5.4948 4.5276 -5.4378 C 0 0 0 0 0 0 5.8267 4.1425 -6.8961 C 0 0 0 0 0 0 5.1487 2.8154 -7.0563 C 0 0 0 0 0 0 4.5224 2.4218 -5.8773 C 0 0 0 0 0 0 3.8266 1.1930 -5.8201 C 0 0 0 0 0 0 3.7826 0.3844 -6.9770 C 0 0 0 0 0 0 4.4224 0.7961 -8.1686 C 0 0 0 0 0 0 5.1156 2.0239 -8.2174 C 0 0 0 0 0 0 3.4674 4.7840 -1.7333 N 0 0 0 0 0 0 2.4135 5.4815 -2.1777 C 0 0 0 0 0 0 2.3643 6.0925 -3.2456 O 0 0 0 0 0 0 1.2778 5.4171 -1.1512 C 0 0 1 0 0 0 2.0052 4.6906 -0.1251 N 0 0 0 0 0 0 3.2063 4.2689 -0.5198 C 0 0 0 0 0 0 3.9288 3.5546 0.1674 O 0 0 0 0 0 0 0.9140 6.8016 -0.5685 C 0 0 0 0 0 0 0.0740 4.6184 -1.7214 C 0 0 0 0 0 0 -0.1834 3.3052 -1.2383 C 0 0 0 0 0 0 -1.2514 2.5322 -1.7285 C 0 0 0 0 0 0 -2.0969 3.0521 -2.7194 C 0 0 0 0 0 0 -1.8656 4.3452 -3.2149 C 0 0 0 0 0 0 -0.7980 5.1284 -2.7323 C 0 0 0 0 0 0 -0.6403 6.6995 -3.4346 Cl 0 0 0 0 0 0 5.9136 3.2250 -1.3717 H 0 0 0 0 0 0 6.7909 4.1848 -2.5408 H 0 0 0 0 0 0 6.1501 4.9528 -1.0977 H 0 0 0 0 0 0 4.8966 5.4403 -5.4241 H 0 0 0 0 0 0 6.4089 4.7025 -4.8701 H 0 0 0 0 0 0 5.4299 4.8649 -7.6102 H 0 0 0 0 0 0 6.9005 4.0393 -7.0557 H 0 0 0 0 0 0 3.3290 0.8560 -4.9232 H 0 0 0 0 0 0 3.2539 -0.5572 -6.9491 H 0 0 0 0 0 0 4.3798 0.1672 -9.0460 H 0 0 0 0 0 0 5.6068 2.3451 -9.1242 H 0 0 0 0 0 0 1.5994 4.4168 0.7540 H 0 0 0 0 0 0 0.1168 6.7194 0.1701 H 0 0 0 0 0 0 1.7721 7.2613 -0.0763 H 0 0 0 0 0 0 0.5921 7.5144 -1.3233 H 0 0 0 0 0 0 0.4393 2.8449 -0.4866 H 0 0 0 0 0 0 -1.4166 1.5344 -1.3467 H 0 0 0 0 0 0 -2.9165 2.4613 -3.1023 H 0 0 0 0 0 0 -2.5139 4.7456 -3.9807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 M END > ZINC03606024 > 2_S_15_4_1_3 > 18_R_19_16_23_22 > 27.3665 > 8.60161e-05 > 1 > 2_S_15_4_1_3 > 18_R_19_16_23_22 > 2_S_15_4_1_3 > 18_R_19_16_23_22 > ZINC03606024-1956 $$$$ ZINC03606026 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.7188 2.6492 -3.2763 C 0 0 0 0 0 0 4.3395 4.1097 -2.9335 C 0 0 2 0 0 0 3.8678 4.5158 -3.8273 H 0 0 0 0 0 0 5.5970 4.9371 -2.5718 C 0 0 0 0 0 0 5.9355 4.9564 -1.3871 O 0 0 0 0 0 0 6.2715 5.5939 -3.5524 N 0 0 0 0 0 0 5.8471 5.6350 -4.9633 C 0 0 0 0 0 0 6.9154 6.4530 -5.7214 C 0 0 0 0 0 0 7.8664 6.8537 -4.6347 C 0 0 0 0 0 0 7.4696 6.3439 -3.4018 C 0 0 0 0 0 0 8.2388 6.6059 -2.2455 C 0 0 0 0 0 0 9.4058 7.3911 -2.3711 C 0 0 0 0 0 0 9.7971 7.9041 -3.6290 C 0 0 0 0 0 0 9.0247 7.6369 -4.7789 C 0 0 0 0 0 0 3.3288 4.2358 -1.8561 N 0 0 0 0 0 0 2.5805 5.3409 -1.7379 C 0 0 0 0 0 0 2.6009 6.2984 -2.5116 O 0 0 0 0 0 0 1.7142 5.2502 -0.4765 C 0 0 1 0 0 0 2.2938 4.0254 0.0467 N 0 0 0 0 0 0 3.1702 3.4510 -0.7765 C 0 0 0 0 0 0 3.7227 2.3831 -0.5338 O 0 0 0 0 0 0 2.0145 6.3768 0.5372 C 0 0 0 0 0 0 0.2117 5.0981 -0.8397 C 0 0 0 0 0 0 -0.4364 3.8505 -0.6208 C 0 0 0 0 0 0 -1.7927 3.6550 -0.9387 C 0 0 0 0 0 0 -2.5437 4.7063 -1.4847 C 0 0 0 0 0 0 -1.9307 5.9497 -1.7068 C 0 0 0 0 0 0 -0.5727 6.1573 -1.3918 C 0 0 0 0 0 0 0.0385 7.7423 -1.7077 Cl 0 0 0 0 0 0 3.8336 2.0331 -3.4351 H 0 0 0 0 0 0 5.3145 2.6019 -4.1877 H 0 0 0 0 0 0 5.3164 2.1859 -2.4896 H 0 0 0 0 0 0 5.7645 4.6320 -5.3823 H 0 0 0 0 0 0 4.8770 6.1279 -5.0466 H 0 0 0 0 0 0 6.4899 7.3343 -6.2028 H 0 0 0 0 0 0 7.4307 5.8531 -6.4723 H 0 0 0 0 0 0 7.9622 6.2261 -1.2735 H 0 0 0 0 0 0 10.0037 7.6008 -1.4961 H 0 0 0 0 0 0 10.6922 8.5036 -3.7097 H 0 0 0 0 0 0 9.3177 8.0250 -5.7435 H 0 0 0 0 0 0 2.0463 3.6283 0.9375 H 0 0 0 0 0 0 1.4323 6.2512 1.4499 H 0 0 0 0 0 0 3.0692 6.3836 0.8176 H 0 0 0 0 0 0 1.8057 7.3702 0.1484 H 0 0 0 0 0 0 0.0890 3.0037 -0.2066 H 0 0 0 0 0 0 -2.2570 2.6945 -0.7634 H 0 0 0 0 0 0 -3.5859 4.5622 -1.7311 H 0 0 0 0 0 0 -2.5086 6.7614 -2.1243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 M END > ZINC03606026 > 2_R_15_4_1_3 > 18_R_19_16_23_22 > 27.2562 > 8.41846e-05 > 1 > 2_R_15_4_1_3 > 18_R_19_16_23_22 > 2_R_15_4_1_3 > 18_R_19_16_23_22 > ZINC03606026-1957 $$$$ ZINC03610559 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.4744 1.3132 -1.3026 C 0 0 0 0 0 0 -2.6278 0.9624 -0.0561 C 0 0 1 0 0 0 -3.4363 0.9163 1.2542 C 0 0 0 0 0 0 -4.0772 1.8505 1.7353 O 0 0 0 0 0 0 -3.3810 -0.3165 1.7616 N 0 0 0 0 0 0 -2.7071 -1.1412 0.9581 C 0 0 0 0 0 0 -2.4815 -2.3315 1.1548 O 0 0 0 0 0 0 -2.3525 -0.4672 -0.1345 N 0 0 0 0 0 0 -3.9037 -0.6960 3.0788 C 0 0 0 0 0 0 -2.8345 -0.5128 4.1681 C 0 0 0 0 0 0 -1.7107 -0.1115 3.8585 O 0 0 0 0 0 0 -3.2141 -0.8371 5.5761 C 0 0 0 0 0 0 -4.5022 -1.3158 5.9230 C 0 0 0 0 0 0 -4.8175 -1.6103 7.2651 C 0 0 0 0 0 0 -3.8544 -1.4319 8.2745 C 0 0 0 0 0 0 -2.5729 -0.9580 7.9426 C 0 0 0 0 0 0 -2.2550 -0.6628 6.6018 C 0 0 0 0 0 0 -4.1611 -1.7159 9.5615 F 0 0 0 0 0 0 -1.3297 1.8135 0.0792 C 0 0 0 0 0 0 -0.0749 1.1431 0.0375 C 0 0 0 0 0 0 1.1434 1.8329 0.1292 C 0 0 0 0 0 0 1.1480 3.2257 0.2608 C 0 0 0 0 0 0 -0.0675 3.9295 0.3076 C 0 0 0 0 0 0 -1.3149 3.2428 0.2228 C 0 0 0 0 0 0 -2.4901 4.0364 0.2915 C 0 0 0 0 0 0 -2.4333 5.4360 0.4288 C 0 0 0 0 0 0 -1.1936 6.0887 0.5025 C 0 0 0 0 0 0 -0.0124 5.3327 0.4433 C 0 0 0 0 0 0 -2.9180 1.1036 -2.2164 H 0 0 0 0 0 0 -4.3924 0.7249 -1.3376 H 0 0 0 0 0 0 -3.7738 2.3555 -1.3584 H 0 0 0 0 0 0 -1.8223 -0.8856 -0.8804 H 0 0 0 0 0 0 -4.7772 -0.0910 3.3255 H 0 0 0 0 0 0 -4.2267 -1.7378 3.0646 H 0 0 0 0 0 0 -5.2678 -1.4661 5.1771 H 0 0 0 0 0 0 -5.8000 -1.9748 7.5267 H 0 0 0 0 0 0 -1.8349 -0.8216 8.7193 H 0 0 0 0 0 0 -1.2647 -0.2988 6.3635 H 0 0 0 0 0 0 -0.0001 0.0717 -0.0619 H 0 0 0 0 0 0 2.0775 1.2907 0.0988 H 0 0 0 0 0 0 2.0899 3.7504 0.3301 H 0 0 0 0 0 0 -3.4762 3.6125 0.2590 H 0 0 0 0 0 0 -3.3482 6.0080 0.4842 H 0 0 0 0 0 0 -1.1484 7.1627 0.6105 H 0 0 0 0 0 0 0.9404 5.8378 0.5063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03610559 > 2_R_8_3_19_1 > 0.00843901 > 4.39594e-05 > 1 > 2_R_8_3_19_1 > 2_R_8_3_19_1 > ZINC03610559-1958 $$$$ ZINC03610561 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.6473 2.3932 -2.8024 C 0 0 0 0 0 0 -2.2488 1.7396 -2.8968 C 0 0 2 0 0 0 -1.8473 0.9496 -1.6368 C 0 0 0 0 0 0 -2.4615 -0.0059 -1.1627 O 0 0 0 0 0 0 -0.7529 1.4969 -1.1040 N 0 0 0 0 0 0 -0.4040 2.6094 -1.7532 C 0 0 0 0 0 0 0.5392 3.3471 -1.4840 O 0 0 0 0 0 0 -1.2770 2.8144 -2.7377 N 0 0 0 0 0 0 -0.1382 1.0565 0.1535 C 0 0 0 0 0 0 -0.7930 1.7455 1.3628 C 0 0 0 0 0 0 -1.7097 2.5513 1.1845 O 0 0 0 0 0 0 -0.2772 1.4007 2.7218 C 0 0 0 0 0 0 0.7748 0.4720 2.9200 C 0 0 0 0 0 0 1.2308 0.1756 4.2206 C 0 0 0 0 0 0 0.6447 0.8002 5.3362 C 0 0 0 0 0 0 -0.3999 1.7233 5.1522 C 0 0 0 0 0 0 -0.8578 2.0214 3.8532 C 0 0 0 0 0 0 1.0853 0.5131 6.5830 F 0 0 0 0 0 0 -2.0242 0.9252 -4.2064 C 0 0 0 0 0 0 -1.0091 1.3582 -5.1053 C 0 0 0 0 0 0 -0.7488 0.6938 -6.3135 C 0 0 0 0 0 0 -1.5038 -0.4294 -6.6683 C 0 0 0 0 0 0 -2.5203 -0.8895 -5.8138 C 0 0 0 0 0 0 -2.7949 -0.2280 -4.5801 C 0 0 0 0 0 0 -3.8378 -0.7666 -3.7814 C 0 0 0 0 0 0 -4.5709 -1.8987 -4.1835 C 0 0 0 0 0 0 -4.2834 -2.5298 -5.4031 C 0 0 0 0 0 0 -3.2571 -2.0234 -6.2158 C 0 0 0 0 0 0 -3.7844 3.1284 -3.5955 H 0 0 0 0 0 0 -4.4720 1.6918 -2.8868 H 0 0 0 0 0 0 -3.7777 2.9115 -1.8508 H 0 0 0 0 0 0 -1.2297 3.6117 -3.3498 H 0 0 0 0 0 0 -0.2372 -0.0249 0.2569 H 0 0 0 0 0 0 0.9287 1.2836 0.1438 H 0 0 0 0 0 0 1.2497 -0.0281 2.0896 H 0 0 0 0 0 0 2.0327 -0.5327 4.3686 H 0 0 0 0 0 0 -0.8485 2.2015 6.0105 H 0 0 0 0 0 0 -1.6623 2.7336 3.7295 H 0 0 0 0 0 0 -0.3913 2.2185 -4.9010 H 0 0 0 0 0 0 0.0313 1.0490 -6.9714 H 0 0 0 0 0 0 -1.2995 -0.9351 -7.6009 H 0 0 0 0 0 0 -4.1122 -0.3495 -2.8304 H 0 0 0 0 0 0 -5.3545 -2.2847 -3.5476 H 0 0 0 0 0 0 -4.8447 -3.3996 -5.7122 H 0 0 0 0 0 0 -3.0372 -2.5134 -7.1532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03610561 > 2_S_8_3_19_1 > -0.762246 > 8.2965e-05 > 1 > 2_S_8_3_19_1 > 2_S_8_3_19_1 > ZINC03610561-1959 $$$$ ZINC03616024 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 1.1259 0.8490 -7.1492 C 0 0 0 0 0 0 -0.1196 0.4372 -6.6058 O 0 0 0 0 0 0 -0.1995 0.2353 -5.2458 C 0 0 0 0 0 0 -1.4472 -0.1565 -4.7292 C 0 0 0 0 0 0 -1.6186 -0.3835 -3.3507 C 0 0 0 0 0 0 -0.5446 -0.2258 -2.4399 C 0 0 0 0 0 0 0.7081 0.1666 -2.9701 C 0 0 0 0 0 0 0.8825 0.3951 -4.3488 C 0 0 0 0 0 0 -0.7427 -0.4472 -1.1064 N 0 0 0 0 0 0 -0.0773 0.2506 0.0136 C 0 0 1 0 0 0 1.3119 -0.1772 0.1270 N 0 0 0 0 0 0 2.2265 0.7958 0.2578 C 0 0 0 0 0 0 3.5953 0.6172 0.5266 C 0 0 0 0 0 0 4.4193 1.7615 0.6187 C 0 0 0 0 0 0 3.8769 3.0571 0.4414 C 0 0 0 0 0 0 2.5012 3.2246 0.1699 C 0 0 0 0 0 0 1.6997 2.0744 0.0852 C 0 0 0 0 0 0 -0.0102 2.0559 -0.2442 S 0 0 0 0 0 0 -0.8854 -0.3090 1.5101 S 0 0 0 0 0 0 -1.8834 -1.3876 0.5491 C 0 0 0 0 0 0 -1.6743 -1.3343 -0.7171 N 0 0 0 0 0 0 -2.8794 -2.2864 1.1690 C 0 0 0 0 0 0 -3.0537 -2.3472 2.3878 O 0 0 0 0 0 0 -3.5536 -3.0150 0.2570 O 0 0 0 0 0 0 -4.5465 -3.9220 0.6988 C 0 0 0 0 0 0 1.0246 0.9727 -8.2273 H 0 0 0 0 0 0 1.4437 1.8072 -6.7360 H 0 0 0 0 0 0 1.9027 0.1034 -6.9746 H 0 0 0 0 0 0 -2.2850 -0.2822 -5.3985 H 0 0 0 0 0 0 -2.5968 -0.6743 -2.9977 H 0 0 0 0 0 0 1.5661 0.2961 -2.3336 H 0 0 0 0 0 0 1.8612 0.6923 -4.6907 H 0 0 0 0 0 0 1.5095 -1.1470 0.3121 H 0 0 0 0 0 0 4.0139 -0.3695 0.6593 H 0 0 0 0 0 0 5.4736 1.6457 0.8255 H 0 0 0 0 0 0 4.5182 3.9240 0.5138 H 0 0 0 0 0 0 2.0731 4.2064 0.0312 H 0 0 0 0 0 0 -4.1165 -4.6782 1.3568 H 0 0 0 0 0 0 -5.3369 -3.3994 1.2390 H 0 0 0 0 0 0 -4.9944 -4.4281 -0.1562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03616024 > 10_S_19_18_9_11 > 2.19882 > 0.00010194 > 1 > 10_S_19_18_9_11 > 10_S_19_18_9_11 > ZINC03616024-1960 $$$$ ZINC03616027 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -2.2929 2.6889 -7.1164 C 0 0 0 0 0 0 -3.5926 2.4956 -6.5785 O 0 0 0 0 0 0 -3.7563 2.6189 -5.2165 C 0 0 0 0 0 0 -5.0491 2.4072 -4.7056 C 0 0 0 0 0 0 -5.3060 2.5119 -3.3256 C 0 0 0 0 0 0 -4.2753 2.8329 -2.4077 C 0 0 0 0 0 0 -2.9778 3.0464 -2.9322 C 0 0 0 0 0 0 -2.7176 2.9418 -4.3122 C 0 0 0 0 0 0 -4.5536 2.9215 -1.0731 N 0 0 0 0 0 0 -3.6494 2.5737 0.0430 C 0 0 2 0 0 0 -2.5951 3.5722 0.1746 N 0 0 0 0 0 0 -1.3437 3.1046 0.3001 C 0 0 0 0 0 0 -0.1972 3.8683 0.5834 C 0 0 0 0 0 0 1.0492 3.2077 0.6669 C 0 0 0 0 0 0 1.1392 1.8092 0.4669 C 0 0 0 0 0 0 -0.0183 1.0524 0.1810 C 0 0 0 0 0 0 -1.2473 1.7281 0.1051 C 0 0 0 0 0 0 -2.7868 0.9906 -0.2391 S 0 0 0 0 0 0 -4.6247 2.6916 1.5399 S 0 0 0 0 0 0 -5.9962 3.2302 0.5851 C 0 0 0 0 0 0 -5.7829 3.2959 -0.6797 N 0 0 0 0 0 0 -7.2890 3.5828 1.2086 C 0 0 0 0 0 0 -7.4743 3.5400 2.4265 O 0 0 0 0 0 0 -8.2150 3.9508 0.3008 O 0 0 0 0 0 0 -9.5083 4.3151 0.7462 C 0 0 0 0 0 0 -1.9285 3.6990 -6.9247 H 0 0 0 0 0 0 -1.5831 1.9650 -6.7137 H 0 0 0 0 0 0 -2.3268 2.5507 -8.1970 H 0 0 0 0 0 0 -5.8544 2.1585 -5.3805 H 0 0 0 0 0 0 -6.3122 2.3322 -2.9774 H 0 0 0 0 0 0 -2.1527 3.3012 -2.2900 H 0 0 0 0 0 0 -1.7081 3.1159 -4.6496 H 0 0 0 0 0 0 -2.8493 4.5256 0.3749 H 0 0 0 0 0 0 -0.2609 4.9360 0.7334 H 0 0 0 0 0 0 1.9419 3.7764 0.8847 H 0 0 0 0 0 0 2.0987 1.3163 0.5330 H 0 0 0 0 0 0 0.0346 -0.0149 0.0250 H 0 0 0 0 0 0 -10.1329 4.5834 -0.1056 H 0 0 0 0 0 0 -9.9853 3.4870 1.2722 H 0 0 0 0 0 0 -9.4603 5.1727 1.4185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03616027 > 10_R_19_18_9_11 > 2.19882 > 0.000109497 > 1 > 10_R_19_18_9_11 > 10_R_19_18_9_11 > ZINC03616027-1961 $$$$ ZINC03619457 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -7.0502 11.5723 -0.7430 C 0 0 0 0 0 0 -5.6670 11.1766 -0.2603 C 0 0 0 0 0 0 -5.0503 10.0165 -0.7716 C 0 0 0 0 0 0 -3.7674 9.6412 -0.3303 C 0 0 0 0 0 0 -3.0794 10.4204 0.6233 C 0 0 0 0 0 0 -3.7044 11.5815 1.1400 C 0 0 0 0 0 0 -4.9886 11.9591 0.7007 C 0 0 0 0 0 0 -5.7178 13.3827 1.3546 Cl 0 0 0 0 0 0 -1.7927 9.9624 1.0185 N 0 0 0 0 0 0 -0.8351 10.5629 1.7499 C 0 0 0 0 0 0 -0.9260 11.6894 2.2311 O 0 0 0 0 0 0 0.4507 9.7599 1.9706 C 0 0 0 0 0 0 0.3538 8.5197 1.2842 O 0 0 0 0 0 0 1.3665 7.6395 1.3161 C 0 0 0 0 0 0 2.4219 7.8350 1.9217 O 0 0 0 0 0 0 1.0654 6.3996 0.5332 C 0 0 0 0 0 0 2.0323 5.3755 0.4569 C 0 0 0 0 0 0 1.7451 4.2137 -0.2785 C 0 0 0 0 0 0 0.4950 4.1131 -0.9155 C 0 0 0 0 0 0 0.1664 2.9632 -1.6635 C 0 0 0 0 0 0 -1.0879 2.8733 -2.2961 C 0 0 0 0 0 0 -2.0090 3.9306 -2.1797 C 0 0 0 0 0 0 -1.6725 5.0754 -1.4310 C 0 0 0 0 0 0 -0.4239 5.1871 -0.7902 C 0 0 0 0 0 0 -0.1380 6.2973 -0.0834 N 0 0 0 0 0 0 -7.0229 12.5630 -1.1978 H 0 0 0 0 0 0 -7.4339 10.8705 -1.4835 H 0 0 0 0 0 0 -7.7495 11.5983 0.0933 H 0 0 0 0 0 0 -5.5579 9.4076 -1.5055 H 0 0 0 0 0 0 -3.3142 8.7479 -0.7363 H 0 0 0 0 0 0 -3.2252 12.2023 1.8809 H 0 0 0 0 0 0 -1.5158 9.0494 0.6805 H 0 0 0 0 0 0 0.5907 9.5979 3.0407 H 0 0 0 0 0 0 1.2997 10.3388 1.6027 H 0 0 0 0 0 0 2.9833 5.4891 0.9613 H 0 0 0 0 0 0 2.4712 3.4173 -0.3502 H 0 0 0 0 0 0 0.8710 2.1496 -1.7545 H 0 0 0 0 0 0 -1.3442 1.9929 -2.8706 H 0 0 0 0 0 0 -2.9730 3.8637 -2.6640 H 0 0 0 0 0 0 -2.3773 5.8859 -1.3400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC03619457 > -14.8229 > 6.89627e-05 > 1 > ZINC03619457-1962 $$$$ ZINC03621608 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.6756 -2.1071 0.2367 C 0 0 0 0 0 0 -3.8769 -0.7555 -0.1497 O 0 0 0 0 0 0 -2.8282 0.1368 -0.0434 C 0 0 0 0 0 0 -1.6068 -0.2034 0.5950 C 0 0 0 0 0 0 -0.5634 0.7341 0.7157 C 0 0 0 0 0 0 0.6441 0.3809 1.3539 C 0 0 0 0 0 0 1.6842 1.3237 1.4693 C 0 0 0 0 0 0 1.5207 2.6213 0.9469 C 0 0 0 0 0 0 0.3164 2.9779 0.3096 C 0 0 0 0 0 0 -0.7276 2.0365 0.1943 C 0 0 0 0 0 0 -1.9337 2.3851 -0.4399 C 0 0 0 0 0 0 -2.9916 1.4504 -0.5665 C 0 0 0 0 0 0 -4.2513 1.8726 -1.2565 C 0 0 0 0 0 0 -5.0331 1.1160 -1.8319 O 0 0 0 0 0 0 -4.4499 3.2010 -1.1761 O 0 0 0 0 0 0 -5.6002 3.7820 -1.7840 C 0 0 0 0 0 0 -5.6459 5.2814 -1.4780 C 0 0 0 0 0 0 -6.3842 6.0048 -2.1414 O 0 0 0 0 0 0 -4.8652 5.7052 -0.4664 N 0 0 0 0 0 0 -4.6708 7.0072 0.0699 C 0 0 0 0 0 0 -3.9082 7.1022 1.2547 C 0 0 0 0 0 0 -3.6600 8.3554 1.8478 C 0 0 0 0 0 0 -4.1688 9.5268 1.2594 C 0 0 0 0 0 0 -4.9245 9.4448 0.0765 C 0 0 0 0 0 0 -5.1749 8.1932 -0.5196 C 0 0 0 0 0 0 -3.9288 10.7301 1.8296 F 0 0 0 0 0 0 -4.5736 -2.6812 0.0087 H 0 0 0 0 0 0 -2.8478 -2.5611 -0.3099 H 0 0 0 0 0 0 -3.4951 -2.1924 1.3089 H 0 0 0 0 0 0 -1.4491 -1.1861 1.0106 H 0 0 0 0 0 0 0.7798 -0.6125 1.7563 H 0 0 0 0 0 0 2.6086 1.0504 1.9575 H 0 0 0 0 0 0 2.3201 3.3431 1.0340 H 0 0 0 0 0 0 0.2012 3.9751 -0.0896 H 0 0 0 0 0 0 -2.0333 3.3808 -0.8465 H 0 0 0 0 0 0 -5.5734 3.6361 -2.8654 H 0 0 0 0 0 0 -6.5148 3.3213 -1.4061 H 0 0 0 0 0 0 -4.3505 4.9577 -0.0251 H 0 0 0 0 0 0 -3.5079 6.2156 1.7245 H 0 0 0 0 0 0 -3.0792 8.4236 2.7555 H 0 0 0 0 0 0 -5.3114 10.3463 -0.3748 H 0 0 0 0 0 0 -5.7528 8.1772 -1.4308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03621608 > 7.20926 > 0.000156325 > 1 > ZINC03621608-1963 $$$$ ZINC03621637 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.0873 -2.1682 -1.2483 C 0 0 0 0 0 0 -3.5336 -0.8248 -1.1358 O 0 0 0 0 0 0 -2.7852 0.0780 -0.4059 C 0 0 0 0 0 0 -1.5312 -0.2706 0.1621 C 0 0 0 0 0 0 -0.7728 0.6677 0.8866 C 0 0 0 0 0 0 0.4724 0.3061 1.4426 C 0 0 0 0 0 0 1.2249 1.2528 2.1650 C 0 0 0 0 0 0 0.7354 2.5627 2.3331 C 0 0 0 0 0 0 -0.5074 2.9270 1.7793 C 0 0 0 0 0 0 -1.2627 1.9806 1.0560 C 0 0 0 0 0 0 -2.5044 2.3372 0.5011 C 0 0 0 0 0 0 -3.2805 1.4033 -0.2336 C 0 0 0 0 0 0 -4.6010 1.8376 -0.8044 C 0 0 0 0 0 0 -5.4698 1.0856 -1.2458 O 0 0 0 0 0 0 -4.7513 3.1746 -0.7872 O 0 0 0 0 0 0 -5.9441 3.7655 -1.2978 C 0 0 0 0 0 0 -5.8847 5.2869 -1.1273 C 0 0 0 0 0 0 -6.8523 5.9673 -1.4586 O 0 0 0 0 0 0 -4.7479 5.7828 -0.6114 N 0 0 0 0 0 0 -4.3727 7.1133 -0.2946 C 0 0 0 0 0 0 -5.1199 8.2663 -0.6373 C 0 0 0 0 0 0 -4.6487 9.5448 -0.2775 C 0 0 0 0 0 0 -3.4333 9.6820 0.4208 C 0 0 0 0 0 0 -2.6860 8.5374 0.7590 C 0 0 0 0 0 0 -3.1551 7.2599 0.4007 C 0 0 0 0 0 0 -2.4343 6.1582 0.7268 F 0 0 0 0 0 0 -2.1381 -2.2299 -1.7820 H 0 0 0 0 0 0 -2.9878 -2.6402 -0.2699 H 0 0 0 0 0 0 -3.8204 -2.7413 -1.8159 H 0 0 0 0 0 0 -1.1229 -1.2623 0.0490 H 0 0 0 0 0 0 0.8562 -0.6961 1.3185 H 0 0 0 0 0 0 2.1782 0.9738 2.5899 H 0 0 0 0 0 0 1.3130 3.2888 2.8865 H 0 0 0 0 0 0 -0.8752 3.9347 1.9113 H 0 0 0 0 0 0 -2.8540 3.3460 0.6594 H 0 0 0 0 0 0 -6.0649 3.5312 -2.3569 H 0 0 0 0 0 0 -6.8195 3.3855 -0.7679 H 0 0 0 0 0 0 -4.0610 5.0803 -0.3750 H 0 0 0 0 0 0 -6.0523 8.1989 -1.1770 H 0 0 0 0 0 0 -5.2235 10.4215 -0.5406 H 0 0 0 0 0 0 -3.0743 10.6636 0.6952 H 0 0 0 0 0 0 -1.7525 8.6350 1.2928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03621637 > 4.81206 > 0.000125772 > 1 > ZINC03621637-1964 $$$$ ZINC03621759 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.9907 1.7092 -2.0596 C 0 0 0 0 0 0 1.7316 1.6662 -0.6645 O 0 0 0 0 0 0 0.4547 1.9435 -0.2224 C 0 0 0 0 0 0 -0.6271 2.2502 -1.0843 C 0 0 0 0 0 0 -1.9057 2.5218 -0.5612 C 0 0 0 0 0 0 -2.1334 2.5011 0.8298 C 0 0 0 0 0 0 -1.0568 2.1865 1.6926 C 0 0 0 0 0 0 0.2225 1.9132 1.1707 C 0 0 0 0 0 0 1.5091 1.5329 2.2591 Cl 0 0 0 0 0 0 -3.4567 2.7743 1.2739 N 0 0 0 0 0 0 -3.9171 3.0619 2.5056 C 0 0 0 0 0 0 -3.2122 3.1546 3.5067 O 0 0 0 0 0 0 -5.4231 3.3096 2.6295 C 0 0 0 0 0 0 -6.0802 2.9175 1.4272 O 0 0 0 0 0 0 -7.4038 3.1141 1.2963 C 0 0 0 0 0 0 -8.0944 3.6331 2.1725 O 0 0 0 0 0 0 -7.9111 2.6291 -0.0257 C 0 0 0 0 0 0 -7.3098 1.4639 -0.5650 C 0 0 0 0 0 0 -7.7344 0.9238 -1.7905 C 0 0 0 0 0 0 -8.7722 1.5426 -2.5029 C 0 0 0 0 0 0 -9.3845 2.7044 -1.9954 C 0 0 0 0 0 0 -8.9639 3.2648 -0.7553 C 0 0 0 0 0 0 -9.6085 4.4510 -0.3138 C 0 0 0 0 0 0 -10.6400 5.0444 -1.0657 C 0 0 0 0 0 0 -11.0492 4.4700 -2.2804 C 0 0 0 0 0 0 -10.4196 3.3026 -2.7441 C 0 0 0 0 0 0 1.7987 2.7011 -2.4710 H 0 0 0 0 0 0 3.0411 1.4779 -2.2362 H 0 0 0 0 0 0 1.3962 0.9707 -2.5988 H 0 0 0 0 0 0 -0.5022 2.2831 -2.1553 H 0 0 0 0 0 0 -2.7099 2.7525 -1.2450 H 0 0 0 0 0 0 -1.1817 2.1394 2.7634 H 0 0 0 0 0 0 -4.1771 2.7867 0.5668 H 0 0 0 0 0 0 -5.8105 2.7420 3.4775 H 0 0 0 0 0 0 -5.5860 4.3696 2.8333 H 0 0 0 0 0 0 -6.5227 0.9532 -0.0287 H 0 0 0 0 0 0 -7.2700 0.0294 -2.1806 H 0 0 0 0 0 0 -9.0966 1.1204 -3.4431 H 0 0 0 0 0 0 -9.3340 4.9426 0.6058 H 0 0 0 0 0 0 -11.1180 5.9444 -0.7065 H 0 0 0 0 0 0 -11.8418 4.9251 -2.8566 H 0 0 0 0 0 0 -10.7357 2.8688 -3.6816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03621759 > 16.1124 > 0.000151412 > 1 > ZINC03621759-1965 $$$$ ZINC03622691 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.5904 -0.5681 -1.1766 C 0 0 0 0 0 0 2.9207 0.7511 -0.8181 C 0 0 0 0 0 0 1.9027 1.6580 -0.4690 C 0 0 0 0 0 0 0.5510 1.2580 -0.4744 C 0 0 0 0 0 0 0.2110 -0.0732 -0.8338 C 0 0 0 0 0 0 1.2428 -0.9762 -1.1853 C 0 0 0 0 0 0 -1.2150 -0.5426 -0.8778 C 0 0 0 0 0 0 -2.0721 0.0823 -1.4988 O 0 0 0 0 0 0 -1.4364 -1.6724 -0.1831 N 0 0 0 0 0 0 -2.6451 -2.3991 -0.0125 C 0 0 0 0 0 0 -3.7422 -2.3111 -0.9032 C 0 0 0 0 0 0 -4.9025 -3.0774 -0.6799 C 0 0 0 0 0 0 -4.9850 -3.9418 0.4318 C 0 0 0 0 0 0 -3.8848 -4.0462 1.3071 C 0 0 0 0 0 0 -2.7224 -3.2826 1.0853 C 0 0 0 0 0 0 -6.1869 -4.7351 0.6798 C 0 0 0 0 0 0 -6.1231 -6.0535 0.8900 N 0 0 0 0 0 0 -7.4178 -6.4758 1.0634 N 0 0 0 0 0 0 -8.1653 -5.3782 0.9594 C 0 0 0 0 0 0 -7.4501 -4.2500 0.7395 N 0 0 0 0 0 0 -7.8844 -2.8649 0.5601 C 0 0 0 0 0 0 -9.1928 -2.5113 1.2853 C 0 0 0 0 0 0 -10.4643 -3.0315 0.5913 C 0 0 0 0 0 0 -10.3877 -4.4888 0.1068 C 0 0 0 0 0 0 -9.6587 -5.4210 1.0845 C 0 0 0 0 0 0 -0.6351 2.4210 0.0108 Cl 0 0 0 0 0 0 3.3701 -1.2639 -1.4534 H 0 0 0 0 0 0 3.9532 1.0698 -0.8128 H 0 0 0 0 0 0 2.1574 2.6703 -0.1906 H 0 0 0 0 0 0 1.0019 -1.9867 -1.4845 H 0 0 0 0 0 0 -0.6413 -2.0039 0.3381 H 0 0 0 0 0 0 -3.7133 -1.6699 -1.7720 H 0 0 0 0 0 0 -5.7271 -3.0074 -1.3736 H 0 0 0 0 0 0 -3.9377 -4.7194 2.1513 H 0 0 0 0 0 0 -1.8952 -3.3811 1.7732 H 0 0 0 0 0 0 -7.0960 -2.2150 0.9419 H 0 0 0 0 0 0 -7.9707 -2.6606 -0.5075 H 0 0 0 0 0 0 -9.2703 -1.4261 1.3667 H 0 0 0 0 0 0 -9.1470 -2.8729 2.3137 H 0 0 0 0 0 0 -10.7037 -2.3934 -0.2606 H 0 0 0 0 0 0 -11.3006 -2.9241 1.2837 H 0 0 0 0 0 0 -9.9134 -4.5468 -0.8743 H 0 0 0 0 0 0 -11.4069 -4.8489 -0.0376 H 0 0 0 0 0 0 -9.9732 -6.4469 0.8883 H 0 0 0 0 0 0 -9.9400 -5.2129 2.1169 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03622691 > 39.393 > 0.000107767 > 1 > ZINC03622691-1966 $$$$ ZINC03625374 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 7.7707 2.8701 -0.4343 C 0 0 0 0 0 0 6.2673 2.6854 -0.4002 C 0 0 0 0 0 0 5.4146 3.7449 -0.7609 C 0 0 0 0 0 0 4.0192 3.5722 -0.7191 C 0 0 0 0 0 0 3.4551 2.3357 -0.3236 C 0 0 0 0 0 0 4.3131 1.2606 0.0358 C 0 0 0 0 0 0 5.7141 1.4528 -0.0002 C 0 0 0 0 0 0 3.8079 -0.0176 0.4125 N 0 0 0 0 0 0 2.6620 -0.5594 -0.1357 N 0 0 0 0 0 0 2.6411 -1.7534 0.4463 C 0 0 0 0 0 0 1.6942 -2.7739 0.2565 C 0 0 0 0 0 0 1.8592 -3.9729 0.9870 C 0 0 0 0 0 0 2.9530 -4.1283 1.8748 C 0 0 0 0 0 0 3.8963 -3.0878 2.0396 C 0 0 0 0 0 0 3.7070 -1.9069 1.3025 C 0 0 0 0 0 0 4.4787 -0.8257 1.3060 N 0 0 0 0 0 0 2.0922 2.1797 -0.2279 O 0 0 0 0 0 0 1.2957 2.7735 -1.2500 C 0 0 0 0 0 0 -0.0599 2.0649 -1.2981 C 0 0 0 0 0 0 -1.0077 2.6065 -1.8645 O 0 0 0 0 0 0 -0.1132 0.8635 -0.6980 N 0 0 0 0 0 0 -1.2251 0.0049 -0.5053 C 0 0 0 0 0 0 -1.1799 -0.8823 0.5909 C 0 0 0 0 0 0 -2.2386 -1.7809 0.8249 C 0 0 0 0 0 0 -3.3485 -1.8020 -0.0390 C 0 0 0 0 0 0 -3.3988 -0.9260 -1.1386 C 0 0 0 0 0 0 -2.3408 -0.0267 -1.3760 C 0 0 0 0 0 0 -4.3639 -2.6678 0.1855 F 0 0 0 0 0 0 8.1302 3.2115 0.5368 H 0 0 0 0 0 0 8.2734 1.9329 -0.6758 H 0 0 0 0 0 0 8.0577 3.6071 -1.1850 H 0 0 0 0 0 0 5.8256 4.6987 -1.0605 H 0 0 0 0 0 0 3.3886 4.4104 -0.9747 H 0 0 0 0 0 0 6.3693 0.6380 0.2724 H 0 0 0 0 0 0 0.8687 -2.6462 -0.4284 H 0 0 0 0 0 0 1.1474 -4.7767 0.8641 H 0 0 0 0 0 0 3.0708 -5.0497 2.4269 H 0 0 0 0 0 0 4.7377 -3.1944 2.7081 H 0 0 0 0 0 0 1.7699 2.6812 -2.2287 H 0 0 0 0 0 0 1.1387 3.8326 -1.0424 H 0 0 0 0 0 0 0.7603 0.5902 -0.2599 H 0 0 0 0 0 0 -0.3346 -0.8764 1.2642 H 0 0 0 0 0 0 -2.2034 -2.4556 1.6671 H 0 0 0 0 0 0 -4.2503 -0.9472 -1.8021 H 0 0 0 0 0 0 -2.3995 0.6260 -2.2345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03625374 > 31.1272 > 7.26144e-05 > 1 > ZINC03625374-1967 $$$$ ZINC03635745 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 2.8341 -0.5241 -2.0720 C 0 0 0 0 0 0 2.7936 0.7136 -1.2769 N 0 0 0 0 0 0 1.5311 1.1902 -0.8157 C 0 0 0 0 0 0 0.3342 0.4426 -0.9462 C 0 0 0 0 0 0 -0.8784 0.8935 -0.3985 C 0 0 0 0 0 0 -0.9213 2.1022 0.3156 C 0 0 0 0 0 0 0.2298 2.9050 0.4760 C 0 0 0 0 0 0 1.4120 2.4229 -0.1368 C 0 0 0 0 0 0 2.6580 3.2172 0.0205 C 0 0 0 0 0 0 3.8608 2.6304 -0.2651 C 0 0 0 0 0 0 3.9584 1.3220 -0.9324 C 0 0 0 0 0 0 5.0586 0.8202 -1.1917 O 0 0 0 0 0 0 5.1328 3.1519 -0.0254 N 0 0 0 0 0 0 5.6447 3.5887 1.1449 C 0 0 0 0 0 0 4.9317 3.5308 2.3656 C 0 0 0 0 0 0 5.5177 4.0027 3.5560 C 0 0 0 0 0 0 6.8225 4.5283 3.5393 C 0 0 0 0 0 0 7.5426 4.5782 2.3316 C 0 0 0 0 0 0 6.9560 4.1074 1.1408 C 0 0 0 0 0 0 7.5395 5.1072 4.9965 Cl 0 0 0 0 0 0 2.4945 4.6594 0.4069 C 0 0 0 0 0 0 3.4590 5.6516 0.0912 C 0 0 0 0 0 0 3.3137 6.9859 0.5127 C 0 0 0 0 0 0 2.1786 7.3721 1.2414 C 0 0 0 0 0 0 1.1755 6.4256 1.5082 C 0 0 0 0 0 0 1.3144 5.0863 1.0741 C 0 0 0 0 0 0 0.1749 4.1570 1.2696 C 0 0 0 0 0 0 -0.7854 4.4294 1.9938 O 0 0 0 0 0 0 2.0890 -0.4945 -2.8669 H 0 0 0 0 0 0 3.7894 -0.7011 -2.5686 H 0 0 0 0 0 0 2.6323 -1.3858 -1.4355 H 0 0 0 0 0 0 0.3262 -0.5131 -1.4482 H 0 0 0 0 0 0 -1.7740 0.2978 -0.5040 H 0 0 0 0 0 0 -1.8575 2.4187 0.7554 H 0 0 0 0 0 0 5.8127 2.6429 -0.5844 H 0 0 0 0 0 0 3.9322 3.1265 2.4078 H 0 0 0 0 0 0 4.9657 3.9612 4.4832 H 0 0 0 0 0 0 8.5450 4.9798 2.3197 H 0 0 0 0 0 0 7.5198 4.1577 0.2208 H 0 0 0 0 0 0 4.3349 5.4106 -0.4889 H 0 0 0 0 0 0 4.0760 7.7130 0.2725 H 0 0 0 0 0 0 2.0629 8.3958 1.5681 H 0 0 0 0 0 0 0.2808 6.7397 2.0285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03635745 > 55.9708 > 8.74014e-05 > 1 > ZINC03635745-1968 $$$$ ZINC03638359 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.9755 -1.7932 0.1313 C 0 0 0 0 0 0 -3.0494 -2.4074 -0.9040 C 0 0 0 0 0 0 -3.5171 -3.5107 -1.6497 C 0 0 0 0 0 0 -2.7100 -4.1021 -2.6382 C 0 0 0 0 0 0 -1.4271 -3.5883 -2.8938 C 0 0 0 0 0 0 -0.9516 -2.4904 -2.1541 C 0 0 0 0 0 0 -1.7449 -1.8988 -1.1451 C 0 0 0 0 0 0 -1.1646 -0.7194 -0.3598 C 0 0 0 0 0 0 -1.0928 -0.9193 1.1072 N 0 0 0 0 0 0 -0.4326 -2.0995 1.6184 C 0 0 0 0 0 0 0.5733 -2.7445 0.8557 C 0 0 0 0 0 0 1.1799 -3.9426 1.2888 C 0 0 0 0 0 0 0.8079 -4.4948 2.5341 C 0 0 0 0 0 0 -0.1683 -3.8581 3.3208 C 0 0 0 0 0 0 -0.7772 -2.6729 2.8695 C 0 0 0 0 0 0 -1.9517 -1.8866 3.9022 S 0 0 0 0 0 0 -1.6506 -0.1732 3.4322 C 0 0 0 0 0 0 -1.6393 0.0320 1.9165 C 0 0 0 0 0 0 -2.1217 1.0833 1.4923 O 0 0 0 0 0 0 2.2305 -4.5899 0.4338 C 0 0 0 0 0 0 2.9680 -3.9215 -0.2876 O 0 0 0 0 0 0 2.2568 -5.9234 0.4641 N 0 0 0 0 0 0 3.1688 -6.7438 -0.3125 C 0 0 0 0 0 0 2.9796 -8.2002 -0.0279 C 0 0 0 0 0 0 3.5844 -9.3304 -0.5034 C 0 0 0 0 0 0 2.9628 -10.4287 0.1536 C 0 0 0 0 0 0 2.0223 -9.8890 0.9839 C 0 0 0 0 0 0 2.0193 -8.5316 0.8866 O 0 0 0 0 0 0 -3.9542 -0.7045 0.0830 H 0 0 0 0 0 0 -5.0080 -2.1032 -0.0310 H 0 0 0 0 0 0 -3.6879 -2.1089 1.1342 H 0 0 0 0 0 0 -4.5052 -3.9091 -1.4698 H 0 0 0 0 0 0 -3.0785 -4.9451 -3.2044 H 0 0 0 0 0 0 -0.8066 -4.0358 -3.6565 H 0 0 0 0 0 0 0.0384 -2.1113 -2.3633 H 0 0 0 0 0 0 -0.1653 -0.4761 -0.7206 H 0 0 0 0 0 0 -1.7661 0.1430 -0.6500 H 0 0 0 0 0 0 0.8950 -2.3383 -0.0909 H 0 0 0 0 0 0 1.2759 -5.3962 2.9026 H 0 0 0 0 0 0 -0.4447 -4.2734 4.2791 H 0 0 0 0 0 0 -0.6877 0.1438 3.8323 H 0 0 0 0 0 0 -2.4141 0.4593 3.8855 H 0 0 0 0 0 0 1.5862 -6.4136 1.0353 H 0 0 0 0 0 0 3.0103 -6.5514 -1.3748 H 0 0 0 0 0 0 4.1969 -6.4547 -0.0883 H 0 0 0 0 0 0 4.3779 -9.3627 -1.2361 H 0 0 0 0 0 0 3.1760 -11.4813 0.0339 H 0 0 0 0 0 0 1.3055 -10.3058 1.6774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 M END > ZINC03638359 > 5.58588 > 0.000116797 > 1 > ZINC03638359-1969 $$$$ ZINC03651768 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.4020 2.2671 3.4868 C 0 0 0 0 0 0 0.9645 1.9450 2.1752 O 0 0 0 0 0 0 1.7647 2.2930 1.1061 C 0 0 0 0 0 0 3.0232 2.9140 1.2509 C 0 0 0 0 0 0 3.7671 3.2687 0.1177 C 0 0 0 0 0 0 3.2831 3.0126 -1.1805 C 0 0 0 0 0 0 4.1325 3.4696 -2.2840 C 0 0 0 0 0 0 3.7898 3.4455 -3.5791 C 0 0 0 0 0 0 2.2303 2.8372 -4.1640 S 0 0 0 0 0 0 1.4648 2.0520 -2.7224 C 0 0 0 0 0 0 0.5147 1.3007 -2.9378 O 0 0 0 0 0 0 2.0230 2.3721 -1.3582 C 0 0 0 0 0 0 1.2775 2.0145 -0.1935 C 0 0 0 0 0 0 0.0363 1.4346 -0.2937 O 0 0 0 0 0 0 0.0270 0.0380 -0.0350 C 0 0 0 0 0 0 4.7092 3.9403 -4.6113 C 0 0 0 0 0 0 5.8123 4.4180 -4.3503 O 0 0 0 0 0 0 4.2431 3.8403 -5.8709 N 0 0 0 0 0 0 4.8465 4.2391 -7.0977 C 0 0 0 0 0 0 6.2522 4.2412 -7.2700 C 0 0 0 0 0 0 6.8243 4.6011 -8.5030 C 0 0 0 0 0 0 6.0008 4.9524 -9.5859 C 0 0 0 0 0 0 4.5999 4.9429 -9.4393 C 0 0 0 0 0 0 4.0122 4.5854 -8.1957 C 0 0 0 0 0 0 2.5987 4.5926 -8.0856 C 0 0 0 0 0 0 1.7933 4.9406 -9.1871 C 0 0 0 0 0 0 2.3865 5.2887 -10.4136 C 0 0 0 0 0 0 3.7876 5.2909 -10.5385 C 0 0 0 0 0 0 2.3305 1.7515 3.7353 H 0 0 0 0 0 0 1.5389 3.3424 3.6094 H 0 0 0 0 0 0 0.6467 1.9481 4.2048 H 0 0 0 0 0 0 3.4374 3.1418 2.2205 H 0 0 0 0 0 0 4.7216 3.7566 0.2572 H 0 0 0 0 0 0 5.1070 3.8556 -2.0125 H 0 0 0 0 0 0 -0.9573 -0.3660 -0.2705 H 0 0 0 0 0 0 0.7578 -0.4841 -0.6542 H 0 0 0 0 0 0 0.2361 -0.1849 1.0112 H 0 0 0 0 0 0 3.2990 3.4999 -5.9459 H 0 0 0 0 0 0 6.9147 3.9587 -6.4652 H 0 0 0 0 0 0 7.8984 4.6022 -8.6173 H 0 0 0 0 0 0 6.4504 5.2253 -10.5297 H 0 0 0 0 0 0 2.1041 4.3427 -7.1604 H 0 0 0 0 0 0 0.7171 4.9438 -9.0899 H 0 0 0 0 0 0 1.7680 5.5568 -11.2581 H 0 0 0 0 0 0 4.2358 5.5620 -11.4835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03651768 > 28.1683 > 0.000106767 > 1 > ZINC03651768-1970 $$$$ ZINC03657646 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.1263 0.6395 -0.5792 C 0 0 0 0 0 0 3.6715 0.5916 -0.3652 N 0 0 0 0 0 0 2.9274 -0.6054 -0.8352 C 0 0 2 0 0 0 2.6553 -0.3274 -1.8548 H 0 0 0 0 0 0 1.5763 -0.8364 -0.0938 C 0 0 2 0 0 0 0.9860 -1.5295 -0.6946 H 0 0 0 0 0 0 0.8100 0.4721 -0.0020 C 0 0 0 0 0 0 -0.6027 0.4818 -0.0224 C 0 0 0 0 0 0 -1.3009 1.7007 0.0625 C 0 0 0 0 0 0 -0.5917 2.9115 0.1676 C 0 0 0 0 0 0 0.8164 2.9041 0.1841 C 0 0 0 0 0 0 1.5301 1.6878 0.0923 C 0 0 0 0 0 0 3.0403 1.6926 0.1186 C 0 0 0 0 0 0 3.6408 2.7030 0.4905 O 0 0 0 0 0 0 1.7194 -1.4214 1.3290 C 0 0 0 0 0 0 2.4535 -0.8682 2.1468 O 0 0 0 0 0 0 1.0214 -2.5433 1.5850 N 0 0 0 0 0 0 0.9653 -3.2989 2.7883 C 0 0 0 0 0 0 1.1979 -2.7408 4.0691 C 0 0 0 0 0 0 1.1045 -3.5437 5.2226 C 0 0 0 0 0 0 0.7696 -4.9064 5.1105 C 0 0 0 0 0 0 0.5234 -5.4649 3.8428 C 0 0 0 0 0 0 0.6163 -4.6633 2.6884 C 0 0 0 0 0 0 0.1036 -7.1317 3.7009 Cl 0 0 0 0 0 0 3.7230 -1.9118 -0.9739 C 0 0 0 0 0 0 3.5880 -2.6887 -2.1442 C 0 0 0 0 0 0 4.2889 -3.9024 -2.2853 C 0 0 0 0 0 0 5.1374 -4.3663 -1.2503 C 0 0 0 0 0 0 5.2648 -3.5912 -0.0819 C 0 0 0 0 0 0 4.5675 -2.3771 0.0587 C 0 0 0 0 0 0 5.8562 -5.5401 -1.3019 O 0 0 0 0 0 0 5.7697 -6.3286 -2.4795 C 0 0 0 0 0 0 5.4509 -0.0179 -1.3852 H 0 0 0 0 0 0 5.4690 1.6393 -0.8518 H 0 0 0 0 0 0 5.6476 0.3515 0.3338 H 0 0 0 0 0 0 -1.1591 -0.4413 -0.0960 H 0 0 0 0 0 0 -2.3813 1.7086 0.0526 H 0 0 0 0 0 0 -1.1260 3.8479 0.2396 H 0 0 0 0 0 0 1.3532 3.8390 0.2707 H 0 0 0 0 0 0 0.5356 -2.9398 0.7976 H 0 0 0 0 0 0 1.4439 -1.6954 4.1901 H 0 0 0 0 0 0 1.2888 -3.1102 6.1949 H 0 0 0 0 0 0 0.6981 -5.5227 5.9949 H 0 0 0 0 0 0 0.4258 -5.1145 1.7261 H 0 0 0 0 0 0 2.9464 -2.3584 -2.9484 H 0 0 0 0 0 0 4.1585 -4.4610 -3.1993 H 0 0 0 0 0 0 5.9055 -3.9345 0.7174 H 0 0 0 0 0 0 4.6796 -1.8080 0.9715 H 0 0 0 0 0 0 6.4019 -7.2096 -2.3693 H 0 0 0 0 0 0 4.7500 -6.6746 -2.6533 H 0 0 0 0 0 0 6.1201 -5.7789 -3.3541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03657646 > 3_R_2_25_5_4 > 5_S_15_3_7_6 > 46.5546 > 0.000125319 > 1 > 3_R_2_25_5_4 > 5_S_15_3_7_6 > 3_R_2_25_5_4 > 5_S_15_3_7_6 > ZINC03657646-1971 $$$$ ZINC03657694 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.5807 5.4535 -1.8562 C 0 0 0 0 0 0 0.2382 4.2344 -1.7705 N 0 0 0 0 0 0 0.4683 3.6301 -0.4326 C 0 0 2 0 0 0 1.3750 4.1378 -0.0994 H 0 0 0 0 0 0 0.8367 2.1163 -0.4811 C 0 0 2 0 0 0 1.2692 1.8544 0.4857 H 0 0 0 0 0 0 1.8908 1.8774 -1.5484 C 0 0 0 0 0 0 2.8586 0.8603 -1.3899 C 0 0 0 0 0 0 3.8289 0.6488 -2.3870 C 0 0 0 0 0 0 3.8359 1.4511 -3.5429 C 0 0 0 0 0 0 2.8750 2.4685 -3.7002 C 0 0 0 0 0 0 1.8997 2.6966 -2.7034 C 0 0 0 0 0 0 0.8717 3.7879 -2.8857 C 0 0 0 0 0 0 0.7047 4.2887 -3.9999 O 0 0 0 0 0 0 -0.3540 1.1700 -0.7533 C 0 0 0 0 0 0 -1.1278 1.4119 -1.6781 O 0 0 0 0 0 0 -0.4567 0.1042 0.0586 N 0 0 0 0 0 0 -1.4210 -0.9378 0.0902 C 0 0 0 0 0 0 -2.5610 -1.0193 -0.7471 C 0 0 0 0 0 0 -3.4541 -2.1020 -0.6214 C 0 0 0 0 0 0 -3.2203 -3.1071 0.3368 C 0 0 0 0 0 0 -2.0900 -3.0283 1.1725 C 0 0 0 0 0 0 -1.1972 -1.9476 1.0479 C 0 0 0 0 0 0 -0.1098 -1.8722 1.8544 F 0 0 0 0 0 0 -0.5758 3.9229 0.6552 C 0 0 0 0 0 0 -0.1486 4.3024 1.9456 C 0 0 0 0 0 0 -1.0851 4.5568 2.9666 C 0 0 0 0 0 0 -2.4734 4.4297 2.7158 C 0 0 0 0 0 0 -2.8954 4.0443 1.4292 C 0 0 0 0 0 0 -1.9606 3.7921 0.4080 C 0 0 0 0 0 0 -3.4566 4.6561 3.6535 O 0 0 0 0 0 0 -3.0610 5.0633 4.9549 C 0 0 0 0 0 0 -0.1877 6.1611 -2.5885 H 0 0 0 0 0 0 -1.5973 5.2001 -2.1573 H 0 0 0 0 0 0 -0.6239 5.9941 -0.9112 H 0 0 0 0 0 0 2.8603 0.2332 -0.5101 H 0 0 0 0 0 0 4.5658 -0.1326 -2.2691 H 0 0 0 0 0 0 4.5761 1.2859 -4.3126 H 0 0 0 0 0 0 2.8852 3.0775 -4.5939 H 0 0 0 0 0 0 0.2594 0.0098 0.7626 H 0 0 0 0 0 0 -2.7773 -0.2689 -1.4917 H 0 0 0 0 0 0 -4.3213 -2.1583 -1.2641 H 0 0 0 0 0 0 -3.9070 -3.9360 0.4309 H 0 0 0 0 0 0 -1.9042 -3.7943 1.9105 H 0 0 0 0 0 0 0.9045 4.4048 2.1640 H 0 0 0 0 0 0 -0.7122 4.8479 3.9364 H 0 0 0 0 0 0 -3.9509 3.9393 1.2245 H 0 0 0 0 0 0 -2.3154 3.4900 -0.5677 H 0 0 0 0 0 0 -2.4446 4.3049 5.4394 H 0 0 0 0 0 0 -2.5184 6.0092 4.9289 H 0 0 0 0 0 0 -3.9481 5.2094 5.5710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03657694 > 3_R_2_25_5_4 > 5_S_15_3_7_6 > 38.5258 > 8.27907e-05 > 1 > 3_R_2_25_5_4 > 5_S_15_3_7_6 > 3_R_2_25_5_4 > 5_S_15_3_7_6 > ZINC03657694-1972 $$$$ ZINC03657695 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.5519 2.2989 0.2877 C 0 0 0 0 0 0 2.2980 1.5418 0.2436 N 0 0 0 0 0 0 2.3441 0.1774 0.8163 C 0 0 2 0 0 0 3.3670 -0.1914 0.7183 H 0 0 0 0 0 0 1.4084 -0.7873 0.0307 C 0 0 1 0 0 0 1.3042 -1.7155 0.5942 H 0 0 0 0 0 0 0.0269 -0.1541 -0.1221 C 0 0 0 0 0 0 -1.1381 -0.9522 -0.1232 C 0 0 0 0 0 0 -2.4010 -0.3523 -0.2821 C 0 0 0 0 0 0 -2.5040 1.0430 -0.4356 C 0 0 0 0 0 0 -1.3442 1.8419 -0.4233 C 0 0 0 0 0 0 -0.0714 1.2525 -0.2583 C 0 0 0 0 0 0 1.1706 2.1102 -0.2518 C 0 0 0 0 0 0 1.1271 3.2683 -0.6679 O 0 0 0 0 0 0 2.0102 -1.2074 -1.3324 C 0 0 0 0 0 0 3.1651 -1.6270 -1.3653 O 0 0 0 0 0 0 1.2202 -1.1050 -2.4159 N 0 0 0 0 0 0 1.4790 -1.4041 -3.7792 C 0 0 0 0 0 0 2.7556 -1.7098 -4.3118 C 0 0 0 0 0 0 2.9013 -1.9812 -5.6869 C 0 0 0 0 0 0 1.7808 -1.9458 -6.5391 C 0 0 0 0 0 0 0.5115 -1.6358 -6.0145 C 0 0 0 0 0 0 0.3643 -1.3649 -4.6415 C 0 0 0 0 0 0 -0.8587 -1.0652 -4.1404 F 0 0 0 0 0 0 2.0382 0.1267 2.3201 C 0 0 0 0 0 0 1.3435 1.1534 3.0023 C 0 0 0 0 0 0 1.0847 1.0514 4.3830 C 0 0 0 0 0 0 1.5178 -0.0805 5.1149 C 0 0 0 0 0 0 2.2120 -1.0984 4.4348 C 0 0 0 0 0 0 2.4705 -0.9980 3.0549 C 0 0 0 0 0 0 1.3074 -0.2617 6.4642 O 0 0 0 0 0 0 0.6060 0.7488 7.1735 C 0 0 0 0 0 0 3.9935 2.3498 -0.7081 H 0 0 0 0 0 0 3.3847 3.3197 0.6358 H 0 0 0 0 0 0 4.2818 1.8492 0.9614 H 0 0 0 0 0 0 -1.0701 -2.0249 -0.0058 H 0 0 0 0 0 0 -3.2931 -0.9624 -0.2872 H 0 0 0 0 0 0 -3.4739 1.5030 -0.5606 H 0 0 0 0 0 0 -1.4323 2.9135 -0.5407 H 0 0 0 0 0 0 0.2766 -0.7858 -2.2311 H 0 0 0 0 0 0 3.6385 -1.7379 -3.6921 H 0 0 0 0 0 0 3.8777 -2.2148 -6.0870 H 0 0 0 0 0 0 1.8949 -2.1534 -7.5935 H 0 0 0 0 0 0 -0.3524 -1.6035 -6.6615 H 0 0 0 0 0 0 0.9919 2.0340 2.4876 H 0 0 0 0 0 0 0.5488 1.8589 4.8574 H 0 0 0 0 0 0 2.5499 -1.9665 4.9818 H 0 0 0 0 0 0 3.0075 -1.7960 2.5621 H 0 0 0 0 0 0 0.5198 0.4593 8.2207 H 0 0 0 0 0 0 1.1358 1.7016 7.1376 H 0 0 0 0 0 0 -0.4043 0.8811 6.7839 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03657695 > 3_R_2_25_5_4 > 5_R_15_3_7_6 > 31.5604 > 8.73542e-05 > 1 > 3_R_2_25_5_4 > 5_R_15_3_7_6 > 3_R_2_25_5_4 > 5_R_15_3_7_6 > ZINC03657695-1973 $$$$ ZINC03672617 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.7349 -1.3321 0.3527 C 0 0 0 0 0 0 -4.4310 -0.6060 0.0946 C 0 0 0 0 0 0 -4.1538 -0.0812 -1.1831 C 0 0 0 0 0 0 -2.9417 0.5927 -1.4275 C 0 0 0 0 0 0 -1.9900 0.7525 -0.3910 C 0 0 0 0 0 0 -2.2722 0.2158 0.8836 C 0 0 0 0 0 0 -3.4844 -0.4578 1.1271 C 0 0 0 0 0 0 -0.7385 1.4083 -0.5505 N 0 0 0 0 0 0 -0.2635 2.1507 -1.5667 C 0 0 0 0 0 0 -0.8816 2.4042 -2.5970 O 0 0 0 0 0 0 1.1453 2.7167 -1.4000 C 0 0 0 0 0 0 1.9854 2.2369 0.1491 S 0 0 0 0 0 0 3.6174 2.8872 -0.1168 C 0 0 0 0 0 0 4.5474 2.3666 0.6874 N 0 0 0 0 0 0 5.7680 2.9230 0.4274 C 0 0 0 0 0 0 5.9860 3.9157 -0.5659 C 0 0 0 0 0 0 7.3877 4.2289 -0.5246 C 0 0 0 0 0 0 8.2378 5.1097 -1.2328 C 0 0 0 0 0 0 9.6140 5.1791 -0.9429 C 0 0 0 0 0 0 10.1641 4.3650 0.0641 C 0 0 0 0 0 0 9.3387 3.4808 0.7829 C 0 0 0 0 0 0 7.9595 3.4090 0.4962 C 0 0 0 0 0 0 6.9641 2.6154 1.0763 N 0 0 0 0 0 0 7.1456 1.6527 2.1453 C 0 0 0 0 0 0 4.9619 4.3582 -1.3089 N 0 0 0 0 0 0 3.7512 3.8256 -1.0685 N 0 0 0 0 0 0 -6.0395 -1.2292 1.3946 H 0 0 0 0 0 0 -6.5336 -0.9302 -0.2715 H 0 0 0 0 0 0 -5.6249 -2.3934 0.1292 H 0 0 0 0 0 0 -4.8679 -0.1931 -1.9861 H 0 0 0 0 0 0 -2.7672 0.9719 -2.4225 H 0 0 0 0 0 0 -1.5613 0.3183 1.6904 H 0 0 0 0 0 0 -3.6830 -0.8600 2.1100 H 0 0 0 0 0 0 -0.0972 1.3357 0.2261 H 0 0 0 0 0 0 1.7447 2.3840 -2.2481 H 0 0 0 0 0 0 1.0865 3.8041 -1.4569 H 0 0 0 0 0 0 7.8197 5.7362 -2.0076 H 0 0 0 0 0 0 10.2475 5.8584 -1.4954 H 0 0 0 0 0 0 11.2206 4.4191 0.2849 H 0 0 0 0 0 0 9.7682 2.8586 1.5544 H 0 0 0 0 0 0 7.7174 2.1045 2.9557 H 0 0 0 0 0 0 6.1805 1.3300 2.5370 H 0 0 0 0 0 0 7.6819 0.7833 1.7657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 26 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 25 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 M END > ZINC03672617 > -2.55731 > 8.56859e-05 > 1 > ZINC03672617-1974 $$$$ ZINC03683915 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.1611 -6.4012 0.0698 C 0 0 0 0 0 0 -4.0944 -4.8881 0.0535 C 0 0 0 0 0 0 -3.0396 -4.2320 -0.6101 C 0 0 0 0 0 0 -2.9794 -2.8245 -0.6193 C 0 0 0 0 0 0 -3.9643 -2.0456 0.0311 C 0 0 0 0 0 0 -5.0154 -2.7201 0.6937 C 0 0 0 0 0 0 -5.0823 -4.1274 0.7085 C 0 0 0 0 0 0 -3.9042 -0.5686 0.0095 C 0 0 0 0 0 0 -5.0509 0.2343 -0.0054 C 0 0 0 0 0 0 -4.8662 1.6238 -0.0216 C 0 0 0 0 0 0 -3.6283 2.1368 -0.0078 N 0 0 0 0 0 0 -2.5911 1.3146 0.0114 C 0 0 0 0 0 0 -2.6788 -0.0187 0.0107 N 0 0 0 0 0 0 -1.3027 1.8312 0.0353 N 0 0 0 0 0 0 -0.8155 3.0910 0.0810 C 0 0 0 0 0 0 -1.4219 4.1620 0.1171 O 0 0 0 0 0 0 0.7104 3.0225 0.0948 C 0 0 0 0 0 0 0.9951 1.5428 0.0670 C 0 0 0 0 0 0 2.1947 0.9433 0.0810 C 0 0 0 0 0 0 -0.2373 0.9409 0.0274 N 0 0 0 0 0 0 -5.9856 2.5954 -0.0529 C 0 0 0 0 0 0 -7.2647 2.2271 -0.5351 C 0 0 0 0 0 0 -8.3312 3.1484 -0.5552 C 0 0 0 0 0 0 -8.1357 4.4618 -0.0917 C 0 0 0 0 0 0 -6.8718 4.8503 0.3874 C 0 0 0 0 0 0 -5.8104 3.9240 0.4046 C 0 0 0 0 0 0 -3.6214 -6.7922 0.9326 H 0 0 0 0 0 0 -5.1942 -6.7456 0.1254 H 0 0 0 0 0 0 -3.7160 -6.8207 -0.8330 H 0 0 0 0 0 0 -2.2729 -4.8024 -1.1147 H 0 0 0 0 0 0 -2.1690 -2.3307 -1.1353 H 0 0 0 0 0 0 -5.7754 -2.1524 1.2093 H 0 0 0 0 0 0 -5.8934 -4.6183 1.2274 H 0 0 0 0 0 0 -6.0350 -0.2049 -0.0071 H 0 0 0 0 0 0 1.1062 3.4861 0.9985 H 0 0 0 0 0 0 1.1245 3.5232 -0.7804 H 0 0 0 0 0 0 2.2901 -0.1327 0.0596 H 0 0 0 0 0 0 3.1056 1.5239 0.1145 H 0 0 0 0 0 0 -0.4780 -0.0441 0.0355 H 0 0 0 0 0 0 -7.4352 1.2298 -0.9096 H 0 0 0 0 0 0 -9.2987 2.8479 -0.9309 H 0 0 0 0 0 0 -8.9504 5.1715 -0.1080 H 0 0 0 0 0 0 -6.7107 5.8590 0.7397 H 0 0 0 0 0 0 -4.8425 4.2382 0.7713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03683915 > -68.6987 > 5.8758e-05 > 1 > ZINC03683915-1975 $$$$ ZINC03802693 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.0142 -2.3353 4.8218 C 0 0 0 0 0 0 -1.1415 -2.1752 4.0284 C 0 0 0 0 0 0 -1.2960 -1.0238 3.2300 C 0 0 0 0 0 0 -0.2845 -0.0440 3.2358 C 0 0 0 0 0 0 0.8845 -0.1861 4.0320 C 0 0 0 0 0 0 1.0206 -1.3455 4.8239 C 0 0 0 0 0 0 1.7219 0.8972 3.8835 N 0 0 0 0 0 0 1.0732 1.6690 3.0080 C 0 0 0 0 0 0 -0.1230 1.1734 2.5846 N 0 0 0 0 0 0 -1.0773 1.7774 1.6655 C 0 0 0 0 0 0 -1.0547 1.0932 0.2856 C 0 0 0 0 0 0 -1.7367 1.9329 -0.8070 C 0 0 2 0 0 0 -2.7133 2.2562 -0.4438 H 0 0 0 0 0 0 -1.9302 1.1413 -2.1068 C 0 0 0 0 0 0 -2.5678 2.0507 -3.1562 C 0 0 2 0 0 0 -2.6135 1.5141 -4.1050 H 0 0 0 0 0 0 -1.7346 3.3304 -3.3471 C 0 0 0 0 0 0 -1.0713 3.9153 -2.0862 C 0 0 0 0 0 0 -0.5918 5.0453 -2.1166 O 0 0 0 0 0 0 -0.9354 3.0939 -1.0144 O 0 0 0 0 0 0 -3.9013 2.3462 -2.7770 O 0 0 0 0 0 0 1.6487 2.9503 2.5936 C 0 0 0 0 0 0 1.7448 3.3082 1.2300 C 0 0 0 0 0 0 2.2845 4.5550 0.8556 C 0 0 0 0 0 0 2.7490 5.4458 1.8413 C 0 0 0 0 0 0 2.6724 5.0904 3.2009 C 0 0 0 0 0 0 2.1243 3.8470 3.5752 C 0 0 0 0 0 0 3.2723 6.6411 1.4830 F 0 0 0 0 0 0 0.1290 -3.2196 5.4340 H 0 0 0 0 0 0 -1.9095 -2.9376 4.0361 H 0 0 0 0 0 0 -2.1785 -0.8924 2.6238 H 0 0 0 0 0 0 1.9051 -1.4608 5.4310 H 0 0 0 0 0 0 -0.8714 2.8445 1.5830 H 0 0 0 0 0 0 -2.0741 1.7067 2.1024 H 0 0 0 0 0 0 -1.5484 0.1243 0.3661 H 0 0 0 0 0 0 -0.0288 0.8806 -0.0170 H 0 0 0 0 0 0 -0.9682 0.7732 -2.4665 H 0 0 0 0 0 0 -2.5565 0.2650 -1.9336 H 0 0 0 0 0 0 -2.3260 4.1086 -3.8291 H 0 0 0 0 0 0 -0.9159 3.1104 -4.0324 H 0 0 0 0 0 0 -4.3392 2.8006 -3.4836 H 0 0 0 0 0 0 1.4004 2.6311 0.4643 H 0 0 0 0 0 0 2.3417 4.8317 -0.1871 H 0 0 0 0 0 0 3.0348 5.7743 3.9539 H 0 0 0 0 0 0 2.0679 3.5735 4.6192 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03802693 > 12_R_20_14_11_13 > 15_R_21_17_14_16 > 30.544 > 6.49453e-05 > 1 > 12_R_20_14_11_13 > 15_R_21_17_14_16 > 12_R_20_14_11_13 > 15_R_21_17_14_16 > ZINC03802693-1976 $$$$ ZINC03802693 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.0620 -2.3319 4.8222 C 0 0 0 0 0 0 -1.1959 -2.1329 4.0058 C 0 0 0 0 0 0 -1.3306 -0.9810 3.2006 C 0 0 0 0 0 0 -0.2932 -0.0529 3.2501 C 0 0 0 0 0 0 0.8424 -0.2489 4.0729 C 0 0 0 0 0 0 0.9854 -1.3842 4.8699 C 0 0 0 0 0 0 1.0898 1.7115 3.0047 C 0 0 0 0 0 0 -0.0943 1.1687 2.6008 N 0 0 0 0 0 0 -1.1235 1.6782 1.6778 C 0 0 0 0 0 0 -1.0597 1.0122 0.2880 C 0 0 0 0 0 0 -1.7212 1.8718 -0.8044 C 0 0 2 0 0 0 -2.7023 2.1930 -0.4514 H 0 0 0 0 0 0 -1.8929 1.1188 -2.1296 C 0 0 0 0 0 0 -2.5340 2.0615 -3.1485 C 0 0 2 0 0 0 -2.5776 1.5606 -4.1169 H 0 0 0 0 0 0 -1.7143 3.3581 -3.2911 C 0 0 0 0 0 0 -1.0206 3.8823 -2.0190 C 0 0 0 0 0 0 -0.4969 4.9923 -2.0159 O 0 0 0 0 0 0 -0.9080 3.0290 -0.9694 O 0 0 0 0 0 0 -3.8677 2.3287 -2.7508 O 0 0 0 0 0 0 1.6646 3.0036 2.5861 C 0 0 0 0 0 0 1.6914 3.3878 1.2262 C 0 0 0 0 0 0 2.2307 4.6286 0.8326 C 0 0 0 0 0 0 2.7663 5.4994 1.7977 C 0 0 0 0 0 0 2.7563 5.1281 3.1542 C 0 0 0 0 0 0 2.2085 3.8892 3.5449 C 0 0 0 0 0 0 3.2915 6.6881 1.4257 F 0 0 0 0 0 0 0.0001 -3.2316 5.4253 H 0 0 0 0 0 0 -1.9812 -2.8800 3.9976 H 0 0 0 0 0 0 -2.2036 -0.8328 2.5797 H 0 0 0 0 0 0 1.8467 -1.5495 5.5033 H 0 0 0 0 0 0 -0.9808 2.7569 1.5958 H 0 0 0 0 0 0 -2.1085 1.5516 2.1296 H 0 0 0 0 0 0 -1.5471 0.0382 0.3315 H 0 0 0 0 0 0 -0.0250 0.8188 0.0024 H 0 0 0 0 0 0 -0.9251 0.7732 -2.4960 H 0 0 0 0 0 0 -2.5134 0.2320 -1.9936 H 0 0 0 0 0 0 -2.3235 4.1557 -3.7163 H 0 0 0 0 0 0 -0.9133 3.1822 -4.0094 H 0 0 0 0 0 0 -4.3222 2.7831 -3.4485 H 0 0 0 0 0 0 1.2886 2.7341 0.4679 H 0 0 0 0 0 0 2.2297 4.9187 -0.2091 H 0 0 0 0 0 0 3.1641 5.8059 3.8906 H 0 0 0 0 0 0 2.1931 3.6367 4.5948 H 0 0 0 0 0 0 1.6694 0.8639 3.8939 N 0 3 0 0 0 0 2.5662 1.0514 4.3202 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 45 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03802693 > 11_R_19_13_10_12 > 14_R_20_16_13_15 > 57.9822 > 6.60973e-05 > 1 > 11_R_19_13_10_12 > 14_R_20_16_13_15 > 11_R_19_13_10_12 > 14_R_20_16_13_15 > ZINC03802693-1977 $$$$ ZINC03816039 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.2702 -0.3371 -0.0223 C 0 0 0 0 0 0 2.2657 1.0829 -0.0241 O 0 0 0 0 0 0 1.0508 1.7286 -0.0987 C 0 0 0 0 0 0 -0.2010 1.0697 -0.1480 C 0 0 0 0 0 0 -1.3894 1.8186 -0.2247 C 0 0 0 0 0 0 -1.3406 3.2244 -0.2502 C 0 0 0 0 0 0 -0.1052 3.9067 -0.2009 C 0 0 0 0 0 0 1.0791 3.1373 -0.1258 C 0 0 0 0 0 0 -0.0466 5.3835 -0.2159 C 0 0 0 0 0 0 0.7893 6.0462 0.6634 C 0 0 0 0 0 0 0.8750 7.4593 0.6751 C 0 0 0 0 0 0 0.1103 8.2004 -0.1899 C 0 0 0 0 0 0 -0.7125 7.5601 -1.0723 N 0 0 0 0 0 0 -0.8333 6.1562 -1.1283 C 0 0 0 0 0 0 -1.7133 5.8494 -2.0852 N 0 0 0 0 0 0 -2.0816 7.0668 -2.5629 C 0 0 0 0 0 0 -1.5229 8.1295 -2.0066 N 0 0 0 0 0 0 -3.0182 7.1051 -3.6158 N 0 0 0 0 0 0 -3.6584 8.1504 -4.1670 C 0 0 0 0 0 0 -3.4855 9.3346 -3.8835 O 0 0 0 0 0 0 -4.6063 7.7774 -5.2736 C 0 0 0 0 0 0 -5.3760 6.5901 -5.2133 C 0 0 0 0 0 0 -6.2699 6.2683 -6.2548 C 0 0 0 0 0 0 -6.4109 7.1310 -7.3576 C 0 0 0 0 0 0 -5.6624 8.3206 -7.4177 C 0 0 0 0 0 0 -4.7683 8.6447 -6.3775 C 0 0 0 0 0 0 -7.2698 6.8186 -8.3556 F 0 0 0 0 0 0 0.1985 9.5697 -0.2298 O 0 0 0 0 0 0 -0.9098 10.2407 0.3517 C 0 0 0 0 0 0 1.8269 -0.7385 -0.9346 H 0 0 0 0 0 0 3.2990 -0.6934 0.0281 H 0 0 0 0 0 0 1.7407 -0.7362 0.8439 H 0 0 0 0 0 0 -0.2772 -0.0065 -0.1305 H 0 0 0 0 0 0 -2.3432 1.3134 -0.2652 H 0 0 0 0 0 0 -2.2659 3.7796 -0.3105 H 0 0 0 0 0 0 2.0406 3.6283 -0.0984 H 0 0 0 0 0 0 1.3912 5.4723 1.3626 H 0 0 0 0 0 0 1.5446 7.9674 1.3627 H 0 0 0 0 0 0 -3.2558 6.2064 -3.9970 H 0 0 0 0 0 0 -5.3021 5.9233 -4.3664 H 0 0 0 0 0 0 -6.8569 5.3628 -6.2099 H 0 0 0 0 0 0 -5.7792 8.9850 -8.2611 H 0 0 0 0 0 0 -4.2022 9.5651 -6.4255 H 0 0 0 0 0 0 -0.6863 11.3042 0.4348 H 0 0 0 0 0 0 -1.8089 10.1409 -0.2570 H 0 0 0 0 0 0 -1.1232 9.8647 1.3534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03816039 > 30.4157 > 6.17234e-05 > 1 > ZINC03816039-1978 $$$$ ZINC03816042 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.1862 -0.3633 0.0835 C 0 0 0 0 0 0 2.2025 1.0562 0.0476 O 0 0 0 0 0 0 0.9967 1.7177 -0.0358 C 0 0 0 0 0 0 -0.2648 1.0763 -0.0621 C 0 0 0 0 0 0 -1.4425 1.8405 -0.1506 C 0 0 0 0 0 0 -1.3734 3.2443 -0.2104 C 0 0 0 0 0 0 -0.1281 3.9097 -0.1845 C 0 0 0 0 0 0 1.0454 3.1248 -0.0975 C 0 0 0 0 0 0 -0.0484 5.3849 -0.2355 C 0 0 0 0 0 0 0.8074 6.0559 0.6178 C 0 0 0 0 0 0 0.9134 7.4674 0.5950 C 0 0 0 0 0 0 0.1485 8.1995 -0.2774 C 0 0 0 0 0 0 -0.6939 7.5505 -1.1351 N 0 0 0 0 0 0 -0.8356 6.1476 -1.1562 C 0 0 0 0 0 0 -1.7307 5.8302 -2.0949 N 0 0 0 0 0 0 -2.0943 7.0420 -2.5907 C 0 0 0 0 0 0 -1.5051 8.1087 -2.0742 N 0 0 0 0 0 0 -3.0448 7.0707 -3.6319 N 0 0 0 0 0 0 -3.7172 8.1075 -4.1645 C 0 0 0 0 0 0 -3.6042 9.2805 -3.8108 O 0 0 0 0 0 0 -4.6392 7.7839 -5.2783 C 0 0 0 0 0 0 -5.2641 8.6205 -6.1673 C 0 0 0 0 0 0 -6.0981 7.9336 -7.0997 C 0 0 0 0 0 0 -6.1066 6.5764 -6.9067 C 0 0 0 0 0 0 -5.0898 6.1143 -5.5676 S 0 0 0 0 0 0 0.2590 9.5663 -0.3489 O 0 0 0 0 0 0 -0.8505 10.2713 0.1897 C 0 0 0 0 0 0 3.2099 -0.7335 0.1366 H 0 0 0 0 0 0 1.6560 -0.7337 0.9619 H 0 0 0 0 0 0 1.7316 -0.7797 -0.8164 H 0 0 0 0 0 0 -0.3567 0.0020 -0.0182 H 0 0 0 0 0 0 -2.4040 1.3490 -0.1740 H 0 0 0 0 0 0 -2.2910 3.8114 -0.2797 H 0 0 0 0 0 0 2.0140 3.6022 -0.0878 H 0 0 0 0 0 0 1.4094 5.4902 1.3234 H 0 0 0 0 0 0 1.5984 7.9818 1.2624 H 0 0 0 0 0 0 -3.2730 6.1681 -4.0119 H 0 0 0 0 0 0 -5.1439 9.6947 -6.1701 H 0 0 0 0 0 0 -6.6550 8.4554 -7.8652 H 0 0 0 0 0 0 -6.6477 5.8230 -7.4619 H 0 0 0 0 0 0 -1.1295 9.8900 1.1731 H 0 0 0 0 0 0 -0.5903 11.3237 0.3016 H 0 0 0 0 0 0 -1.7207 10.2174 -0.4650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03816042 > 33.2679 > 9.63286e-05 > 1 > ZINC03816042-1979 $$$$ ZINC03817896 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 1.0283 -4.2798 -1.2088 C 0 0 0 0 0 0 1.4754 -4.9900 -0.0795 C 0 0 0 0 0 0 1.8387 -4.2907 1.0867 C 0 0 0 0 0 0 1.7603 -2.8846 1.1275 C 0 0 0 0 0 0 1.3191 -2.1611 -0.0069 C 0 0 0 0 0 0 0.9504 -2.8742 -1.1689 C 0 0 0 0 0 0 1.2356 -0.6929 0.0029 C 0 0 0 0 0 0 -0.0163 -0.0247 0.0468 C 0 0 0 0 0 0 -0.0875 1.3878 0.0680 C 0 0 0 0 0 0 -1.2933 2.0891 0.1200 C 0 0 0 0 0 0 -1.3119 3.4252 0.1363 N 0 0 0 0 0 0 -0.1408 4.0379 0.1066 C 0 0 0 0 0 0 1.0705 3.5109 0.0583 N 0 0 0 0 0 0 1.1005 2.1393 0.0404 C 0 0 0 0 0 0 2.3142 1.4650 -0.0116 N 0 0 0 0 0 0 2.3987 0.1332 -0.0323 C 0 0 0 0 0 0 3.6922 -0.1932 -0.0962 N 0 0 0 0 0 0 4.3868 1.0360 -0.1016 C 0 0 0 0 0 0 3.5294 2.1125 -0.0512 C 0 0 0 0 0 0 -0.1498 5.4078 0.1238 N 0 0 0 0 0 0 -1.2960 6.3044 0.0820 C 0 0 0 0 0 0 -1.8370 6.4590 -1.3542 C 0 0 0 0 0 0 -0.8494 7.2164 -2.2593 C 0 0 0 0 0 0 -0.4955 8.5880 -1.6615 C 0 0 0 0 0 0 0.0513 8.4507 -0.2317 C 0 0 0 0 0 0 -0.9328 7.6823 0.6687 C 0 0 0 0 0 0 0.4868 9.2062 -2.4605 O 0 0 0 0 0 0 2.1789 -2.0722 2.5952 Cl 0 0 0 0 0 0 0.7500 -4.8118 -2.1074 H 0 0 0 0 0 0 1.5397 -6.0682 -0.1061 H 0 0 0 0 0 0 2.1775 -4.8319 1.9578 H 0 0 0 0 0 0 0.6148 -2.3355 -2.0431 H 0 0 0 0 0 0 -0.9240 -0.6107 0.0746 H 0 0 0 0 0 0 -2.2463 1.5811 0.1452 H 0 0 0 0 0 0 5.4668 1.0440 -0.1447 H 0 0 0 0 0 0 3.6384 3.1874 -0.0395 H 0 0 0 0 0 0 0.7665 5.8225 0.0765 H 0 0 0 0 0 0 -2.0769 5.8619 0.7034 H 0 0 0 0 0 0 -2.0647 5.4813 -1.7810 H 0 0 0 0 0 0 -2.7838 6.9998 -1.3239 H 0 0 0 0 0 0 -1.2819 7.3349 -3.2530 H 0 0 0 0 0 0 0.0557 6.6205 -2.3865 H 0 0 0 0 0 0 -1.3833 9.2231 -1.6499 H 0 0 0 0 0 0 0.2427 9.4383 0.1894 H 0 0 0 0 0 0 1.0134 7.9376 -0.2508 H 0 0 0 0 0 0 -1.8431 8.2722 0.7848 H 0 0 0 0 0 0 -0.5181 7.5713 1.6716 H 0 0 0 0 0 0 0.1311 9.3590 -3.3233 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03817896 > -83.5052 > 7.9227e-05 > 1 > ZINC03817896-1980 $$$$ ZINC03817896 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 0.8828 -4.2809 -1.1554 C 0 0 0 0 0 0 1.5389 -4.9863 -0.1311 C 0 0 0 0 0 0 2.0904 -4.2857 0.9568 C 0 0 0 0 0 0 1.9903 -2.8825 1.0222 C 0 0 0 0 0 0 1.3369 -2.1588 -0.0077 C 0 0 0 0 0 0 0.7817 -2.8781 -1.0904 C 0 0 0 0 0 0 1.2074 -0.6901 0.0248 C 0 0 0 0 0 0 -0.0707 -0.0788 0.0505 C 0 0 0 0 0 0 -0.1892 1.3320 0.0746 C 0 0 0 0 0 0 -1.3813 2.0764 0.1076 C 0 0 0 0 0 0 -1.3833 3.4175 0.1257 N 0 0 0 0 0 0 -0.2119 4.0298 0.1171 C 0 0 0 0 0 0 0.9778 3.4533 0.0884 N 0 0 0 0 0 0 0.9719 2.0953 0.0685 C 0 0 0 0 0 0 2.2372 1.4949 0.0360 N 0 0 0 0 0 0 2.3331 0.1844 0.0165 C 0 0 0 0 0 0 4.3641 1.1008 -0.0054 C 0 0 0 0 0 0 3.4442 2.1335 0.0251 C 0 0 0 0 0 0 -0.1983 5.3981 0.1365 N 0 0 0 0 0 0 -1.3309 6.3109 0.0593 C 0 0 0 0 0 0 -1.8257 6.4710 -1.3926 C 0 0 0 0 0 0 -0.7868 7.1861 -2.2746 C 0 0 0 0 0 0 -0.3912 8.5476 -1.6780 C 0 0 0 0 0 0 0.0870 8.4124 -0.2231 C 0 0 0 0 0 0 -0.9568 7.6859 0.6444 C 0 0 0 0 0 0 0.6611 9.0922 -2.4400 O 0 0 0 0 0 0 2.6790 -2.0672 2.3810 Cl 0 0 0 0 0 0 0.4525 -4.8193 -1.9894 H 0 0 0 0 0 0 1.6127 -6.0645 -0.1758 H 0 0 0 0 0 0 2.5858 -4.8302 1.7488 H 0 0 0 0 0 0 0.2703 -2.3559 -1.8873 H 0 0 0 0 0 0 -0.9617 -0.6929 0.0596 H 0 0 0 0 0 0 -2.3449 1.5883 0.1161 H 0 0 0 0 0 0 5.4480 1.1252 -0.0179 H 0 0 0 0 0 0 3.5252 3.2170 0.0427 H 0 0 0 0 0 0 0.7165 5.8167 0.1025 H 0 0 0 0 0 0 -2.1380 5.8874 0.6603 H 0 0 0 0 0 0 -2.0769 5.4991 -1.8190 H 0 0 0 0 0 0 -2.7532 7.0457 -1.3936 H 0 0 0 0 0 0 -1.1883 7.3171 -3.2799 H 0 0 0 0 0 0 0.0968 6.5549 -2.3778 H 0 0 0 0 0 0 -1.2431 9.2294 -1.7159 H 0 0 0 0 0 0 0.2879 9.4005 0.1929 H 0 0 0 0 0 0 1.0347 7.8744 -0.1926 H 0 0 0 0 0 0 -1.8543 8.3027 0.7128 H 0 0 0 0 0 0 -0.5896 7.5794 1.6660 H 0 0 0 0 0 0 0.3214 9.3803 -3.2751 H 0 0 0 0 0 0 3.6395 -0.0806 -0.0140 N 0 3 0 0 0 0 4.0385 -1.0128 -0.0098 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 48 2 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 17 48 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03817896 > -80.762 > 8.15752e-05 > 1 > ZINC03817896-1981 $$$$ ZINC03818696 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.4942 7.0644 0.0296 C 0 0 0 0 0 0 -1.4793 6.0188 0.0003 N 0 0 0 0 0 0 -1.5765 4.8521 -0.6815 C 0 0 0 0 0 0 -2.5119 4.6440 -1.4566 O 0 0 0 0 0 0 -0.5274 3.7837 -0.4758 C 0 0 0 0 0 0 -0.9344 2.4600 -0.2063 C 0 0 0 0 0 0 0.0296 1.4426 -0.0711 C 0 0 0 0 0 0 0.0137 0.0333 0.1987 C 0 0 0 0 0 0 -0.9984 -0.9231 0.4421 C 0 0 0 0 0 0 -0.6794 -2.2741 0.6768 C 0 0 0 0 0 0 0.6643 -2.6902 0.6709 C 0 0 0 0 0 0 1.6887 -1.7555 0.4319 C 0 0 0 0 0 0 1.3725 -0.3999 0.1979 C 0 0 0 0 0 0 2.2080 0.6940 -0.0602 N 0 0 0 0 0 0 1.3882 1.8129 -0.2337 C 0 0 0 0 0 0 1.7082 3.1508 -0.5329 C 0 0 0 0 0 0 0.7749 4.1108 -0.6599 N 0 0 0 0 0 0 3.6594 0.6833 -0.1461 C 0 0 0 0 0 0 4.1350 0.8230 -1.5840 C 0 0 0 0 0 0 3.7172 -0.1040 -2.5642 C 0 0 0 0 0 0 4.1568 0.0256 -3.8964 C 0 0 0 0 0 0 5.0172 1.0797 -4.2552 C 0 0 0 0 0 0 5.4376 2.0055 -3.2820 C 0 0 0 0 0 0 4.9989 1.8785 -1.9490 C 0 0 0 0 0 0 5.4414 1.2028 -5.5344 F 0 0 0 0 0 0 -0.7064 6.0104 1.1936 O 0 0 0 0 0 0 -2.8683 7.2632 -0.9763 H 0 0 0 0 0 0 -3.3391 6.7551 0.6462 H 0 0 0 0 0 0 -2.0969 7.9991 0.4252 H 0 0 0 0 0 0 -1.9853 2.2299 -0.1103 H 0 0 0 0 0 0 -2.0307 -0.6061 0.4444 H 0 0 0 0 0 0 -1.4672 -2.9905 0.8595 H 0 0 0 0 0 0 0.9092 -3.7273 0.8491 H 0 0 0 0 0 0 2.7151 -2.0892 0.4271 H 0 0 0 0 0 0 2.7340 3.4577 -0.6726 H 0 0 0 0 0 0 4.0486 1.4941 0.4707 H 0 0 0 0 0 0 4.0488 -0.2425 0.2764 H 0 0 0 0 0 0 3.0489 -0.9110 -2.2986 H 0 0 0 0 0 0 3.8330 -0.6798 -4.6473 H 0 0 0 0 0 0 6.0964 2.8132 -3.5646 H 0 0 0 0 0 0 5.3275 2.5978 -1.2129 H 0 0 0 0 0 0 -0.5385 6.9234 1.3660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 17 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03818696 > 39.6621 > 7.78633e-05 > 1 > ZINC03818696-1982 $$$$ ZINC03821151 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.4204 2.9961 0.2950 C 0 0 0 0 0 0 2.2303 1.4735 0.2374 C 0 0 0 0 0 0 2.6877 0.7987 1.5425 C 0 0 0 0 0 0 2.9241 0.8855 -0.9961 C 0 0 0 0 0 0 2.1763 0.3500 -2.0833 C 0 0 0 0 0 0 2.7590 -0.1844 -3.2047 C 0 0 0 0 0 0 4.1187 -0.2138 -3.3118 N 0 0 0 0 0 0 4.9839 -0.6826 -4.2996 C 0 0 0 0 0 0 6.2518 -0.4152 -3.8631 C 0 0 0 0 0 0 6.2296 0.1898 -2.6162 N 0 0 0 0 0 0 4.9411 0.3129 -2.2895 C 0 0 0 0 0 0 4.3020 0.8587 -1.1412 C 0 0 0 0 0 0 5.0851 1.3770 -0.1634 F 0 0 0 0 0 0 4.5359 -1.2978 -5.5409 C 0 0 0 0 0 0 3.8066 -2.5046 -5.5316 C 0 0 0 0 0 0 3.3877 -3.0920 -6.7394 C 0 0 0 0 0 0 3.7000 -2.4804 -7.9677 C 0 0 0 0 0 0 4.4358 -1.2723 -7.9993 C 0 0 0 0 0 0 4.8548 -0.6965 -6.7758 C 0 0 0 0 0 0 4.7685 -0.6653 -9.2535 N 0 0 0 0 0 0 5.3140 -1.5191 -10.2387 C 0 0 0 0 0 0 5.6380 -1.0836 -11.4669 C 0 0 0 0 0 0 5.4113 0.3069 -11.7783 C 0 0 0 0 0 0 4.8880 1.1327 -10.8505 C 0 0 0 0 0 0 4.5250 0.6626 -9.5092 C 0 0 0 0 0 0 4.0279 1.4271 -8.6809 O 0 0 0 0 0 0 1.9564 -0.6705 -4.1811 F 0 0 0 0 0 0 0.8322 1.2717 0.2001 O 0 0 0 0 0 0 1.9054 3.4303 1.1525 H 0 0 0 0 0 0 3.4733 3.2665 0.3778 H 0 0 0 0 0 0 2.0275 3.4769 -0.6016 H 0 0 0 0 0 0 2.5355 -0.2805 1.5131 H 0 0 0 0 0 0 3.7442 0.9711 1.7451 H 0 0 0 0 0 0 2.1404 1.1877 2.4023 H 0 0 0 0 0 0 1.0914 0.3725 -2.0553 H 0 0 0 0 0 0 7.1917 -0.6227 -4.3570 H 0 0 0 0 0 0 3.5588 -2.9837 -4.5957 H 0 0 0 0 0 0 2.8214 -4.0116 -6.7224 H 0 0 0 0 0 0 3.3601 -2.9392 -8.8851 H 0 0 0 0 0 0 5.4206 0.2245 -6.7828 H 0 0 0 0 0 0 5.4736 -2.5401 -9.9235 H 0 0 0 0 0 0 6.0658 -1.7543 -12.1995 H 0 0 0 0 0 0 5.6643 0.6886 -12.7572 H 0 0 0 0 0 0 4.7223 2.1718 -11.0909 H 0 0 0 0 0 0 0.6583 0.3523 0.3322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 12 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 28 45 1 0 0 0 M END > ZINC03821151 > 47.7364 > 0.000120374 > 1 > ZINC03821151-1983 $$$$ ZINC03821151 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.8367 3.2549 -0.2991 C 0 0 0 0 0 0 2.2071 1.8645 -0.4871 C 0 0 0 0 0 0 2.0020 1.1495 0.8590 C 0 0 0 0 0 0 3.0298 1.0075 -1.4552 C 0 0 0 0 0 0 2.4745 0.5513 -2.6922 C 0 0 0 0 0 0 3.1794 -0.2186 -3.5893 C 0 0 0 0 0 0 4.4801 -0.5487 -3.2767 N 0 0 0 0 0 0 5.3690 -1.2941 -4.0352 C 0 0 0 0 0 0 6.4944 -1.3432 -3.2426 C 0 0 0 0 0 0 5.0030 -0.1486 -2.1361 C 0 0 0 0 0 0 4.3397 0.6207 -1.2005 C 0 0 0 0 0 0 4.9829 0.9772 -0.0630 F 0 0 0 0 0 0 5.0840 -1.8330 -5.3551 C 0 0 0 0 0 0 4.9327 -3.2198 -5.5508 C 0 0 0 0 0 0 4.6258 -3.7227 -6.8287 C 0 0 0 0 0 0 4.4649 -2.8428 -7.9161 C 0 0 0 0 0 0 4.6210 -1.4465 -7.7419 C 0 0 0 0 0 0 4.9523 -0.9606 -6.4544 C 0 0 0 0 0 0 4.4531 -0.5524 -8.8535 N 0 0 0 0 0 0 5.0575 -0.9402 -10.0711 C 0 0 0 0 0 0 4.9344 -0.2190 -11.1970 C 0 0 0 0 0 0 4.1486 0.9897 -11.1499 C 0 0 0 0 0 0 3.5686 1.3765 -9.9967 C 0 0 0 0 0 0 3.7016 0.5967 -8.7619 C 0 0 0 0 0 0 3.1700 0.9712 -7.7134 O 0 0 0 0 0 0 2.5724 -0.6347 -4.7221 F 0 0 0 0 0 0 0.9080 2.1001 -0.9921 O 0 0 0 0 0 0 2.2426 3.8808 0.3682 H 0 0 0 0 0 0 3.8352 3.1934 0.1344 H 0 0 0 0 0 0 2.9255 3.7843 -1.2491 H 0 0 0 0 0 0 1.5024 0.1883 0.7282 H 0 0 0 0 0 0 2.9476 0.9591 1.3671 H 0 0 0 0 0 0 1.3927 1.7426 1.5426 H 0 0 0 0 0 0 1.4506 0.8144 -2.9491 H 0 0 0 0 0 0 7.4540 -1.8179 -3.4240 H 0 0 0 0 0 0 5.0312 -3.9068 -4.7227 H 0 0 0 0 0 0 4.4967 -4.7858 -6.9754 H 0 0 0 0 0 0 4.2023 -3.2501 -8.8826 H 0 0 0 0 0 0 5.0819 0.1012 -6.3008 H 0 0 0 0 0 0 5.6479 -1.8438 -10.0284 H 0 0 0 0 0 0 5.4171 -0.5309 -12.1136 H 0 0 0 0 0 0 4.0252 1.5872 -12.0425 H 0 0 0 0 0 0 2.9816 2.2822 -9.9730 H 0 0 0 0 0 0 0.4232 2.6373 -0.3786 H 0 0 0 0 0 0 6.2503 -0.6188 -2.0690 N 0 3 0 0 0 0 6.8894 -0.4629 -1.2966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 35 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 45 2 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 27 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03821151 > 53.3611 > 0.000107935 > 1 > ZINC03821151-1984 $$$$ ZINC03839458 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 0.0132 1.0640 -0.0995 C 0 0 0 0 0 0 1.2054 1.2915 0.6424 C 0 0 0 0 0 0 2.2401 0.8607 -0.1427 C 0 0 0 0 0 0 1.7625 0.3857 -1.3278 O 0 0 0 0 0 0 0.4081 0.5133 -1.2852 C 0 0 0 0 0 0 3.7240 0.8202 0.0250 C 0 0 0 0 0 0 4.1539 0.4954 1.7608 S 0 0 0 0 0 0 5.9651 0.5199 1.6650 C 0 0 1 0 0 0 6.2825 1.4444 1.1799 H 0 0 0 0 0 0 6.6249 0.4452 3.0286 C 0 0 0 0 0 0 8.0116 -0.1754 2.7620 C 0 0 1 0 0 0 8.7246 0.6176 2.5320 H 0 0 0 0 0 0 8.5359 -0.9609 3.9825 C 0 0 0 0 0 0 7.9780 -0.8645 5.0707 O 0 0 0 0 0 0 9.6329 -1.7140 3.8844 N 0 0 0 0 0 0 10.5256 -1.8004 2.7944 C 0 0 0 0 0 0 11.8965 -1.8824 3.1173 C 0 0 0 0 0 0 12.8668 -2.0054 2.1074 C 0 0 0 0 0 0 12.4798 -2.0677 0.7542 C 0 0 0 0 0 0 11.1076 -2.0083 0.4361 C 0 0 0 0 0 0 10.1166 -1.8677 1.4353 C 0 0 0 0 0 0 8.6767 -1.8708 0.9927 C 0 0 0 0 0 0 8.3448 -2.5718 0.0357 O 0 0 0 0 0 0 7.8270 -0.9807 1.5471 N 0 0 0 0 0 0 6.5469 -0.6721 0.9052 C 0 0 0 0 0 0 13.4748 -2.2134 -0.3135 C 0 0 0 0 0 0 14.7789 -1.6307 -0.2168 C 0 0 0 0 0 0 15.5657 -1.8722 -1.3127 C 0 0 0 0 0 0 14.7307 -2.8226 -2.5052 S 0 0 0 0 0 0 13.3097 -2.8835 -1.5006 C 0 0 0 0 0 0 -1.0040 1.2744 0.1976 H 0 0 0 0 0 0 1.3008 1.7130 1.6329 H 0 0 0 0 0 0 -0.1160 0.1694 -2.1655 H 0 0 0 0 0 0 4.1508 0.0405 -0.6063 H 0 0 0 0 0 0 4.1590 1.7696 -0.2872 H 0 0 0 0 0 0 6.6890 1.4168 3.5193 H 0 0 0 0 0 0 6.0224 -0.2020 3.6697 H 0 0 0 0 0 0 9.9322 -2.1182 4.7589 H 0 0 0 0 0 0 12.2202 -1.8487 4.1479 H 0 0 0 0 0 0 13.9094 -2.0726 2.3812 H 0 0 0 0 0 0 10.8040 -2.0698 -0.5997 H 0 0 0 0 0 0 5.8981 -1.5460 0.9911 H 0 0 0 0 0 0 6.6677 -0.4496 -0.1565 H 0 0 0 0 0 0 15.0935 -1.0523 0.6396 H 0 0 0 0 0 0 16.5807 -1.5494 -1.4957 H 0 0 0 0 0 0 12.4378 -3.4218 -1.8438 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 M END > ZINC03839458 > 8_S_7_25_10_9 > 11_S_24_13_10_12 > 11.6409 > 7.9062e-05 > 1 > 8_S_7_25_10_9 > 11_S_24_13_10_12 > 8_S_7_25_10_9 > 11_S_24_13_10_12 > ZINC03839458-1985 $$$$ ZINC03844459 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.5100 -6.4550 -0.0805 C 0 0 0 0 0 0 3.7206 -4.9349 -0.2040 C 0 0 0 0 0 0 2.5001 -4.1145 -0.0942 N 0 0 0 0 0 0 2.4696 -2.7565 -0.2156 C 0 0 0 0 0 0 3.8367 -1.8230 -0.5046 S 0 0 0 0 0 0 1.1875 -2.2842 -0.0660 N 0 0 0 0 0 0 0.1813 -3.2220 0.2080 C 0 0 0 0 0 0 -1.0496 -2.8377 0.3806 N 0 0 0 0 0 0 -2.0394 -3.7642 0.6417 C 0 0 0 0 0 0 -1.9626 -4.9935 0.6857 O 0 0 0 0 0 0 -3.1916 -3.1293 0.8657 N 0 0 0 0 0 0 -4.4616 -3.7738 1.1686 C 0 0 0 0 0 0 -5.6309 -2.8095 1.0711 C 0 0 0 0 0 0 -6.6579 -2.8482 2.0377 C 0 0 0 0 0 0 -7.7476 -1.9596 1.9518 C 0 0 0 0 0 0 -7.8180 -1.0301 0.8963 C 0 0 0 0 0 0 -6.7993 -0.9913 -0.0749 C 0 0 0 0 0 0 -5.7095 -1.8795 0.0108 C 0 0 0 0 0 0 0.9917 -4.8267 0.2358 S 0 0 0 0 0 0 0.8730 -0.8933 -0.1593 C 0 0 0 0 0 0 0.6554 -0.2974 -1.4218 C 0 0 0 0 0 0 0.3234 1.0684 -1.5101 C 0 0 0 0 0 0 0.2015 1.8421 -0.3395 C 0 0 0 0 0 0 0.4106 1.2500 0.9213 C 0 0 0 0 0 0 0.7435 -0.1153 1.0131 C 0 0 0 0 0 0 3.1006 -6.7289 0.8923 H 0 0 0 0 0 0 2.8445 -6.8340 -0.8568 H 0 0 0 0 0 0 4.4608 -6.9778 -0.1877 H 0 0 0 0 0 0 4.1943 -4.7270 -1.1649 H 0 0 0 0 0 0 4.4262 -4.6126 0.5636 H 0 0 0 0 0 0 -3.1871 -2.1206 0.8284 H 0 0 0 0 0 0 -4.6388 -4.5977 0.4749 H 0 0 0 0 0 0 -4.4107 -4.2036 2.1703 H 0 0 0 0 0 0 -6.6134 -3.5578 2.8512 H 0 0 0 0 0 0 -8.5301 -1.9913 2.6960 H 0 0 0 0 0 0 -8.6540 -0.3489 0.8304 H 0 0 0 0 0 0 -6.8541 -0.2815 -0.8875 H 0 0 0 0 0 0 -4.9368 -1.8478 -0.7441 H 0 0 0 0 0 0 0.7478 -0.8848 -2.3235 H 0 0 0 0 0 0 0.1640 1.5224 -2.4771 H 0 0 0 0 0 0 -0.0517 2.8902 -0.4086 H 0 0 0 0 0 0 0.3164 1.8429 1.8192 H 0 0 0 0 0 0 0.9002 -0.5637 1.9831 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 19 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03844459 > 24.9165 > 9.78774e-05 > 1 > ZINC03844459-1986 $$$$ ZINC03848478 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.1906 -3.4391 0.6237 C 0 0 0 0 0 0 -0.4618 -2.1436 0.5173 C 0 0 0 0 0 0 -1.0256 -0.9605 0.7492 N 0 0 0 0 0 0 1.4071 -2.9046 -0.0345 H 0 0 0 0 0 0 0.0206 -0.0771 0.5322 C 0 0 0 0 0 0 0.0655 1.3297 0.6186 C 0 0 0 0 0 0 1.2606 2.0340 0.3538 C 0 0 0 0 0 0 2.4263 1.3181 -0.0165 C 0 0 0 0 0 0 2.4068 -0.0876 -0.1105 C 0 0 0 0 0 0 1.2106 -0.7683 0.1649 C 0 0 0 0 0 0 0.8374 -2.1005 0.1720 N 0 0 0 0 0 0 1.2412 3.3793 0.4474 N 0 0 0 0 0 0 2.3299 4.2452 0.3912 C 0 0 0 0 0 0 2.3266 5.5655 0.1109 C 0 0 0 0 0 0 1.2354 6.4354 -0.2362 C 0 0 0 0 0 0 1.6407 7.6336 -0.4344 N 0 0 0 0 0 0 2.9829 7.6669 -0.2608 N 0 0 0 0 0 0 3.4668 6.4557 0.0865 C 0 0 0 0 0 0 4.6353 6.1678 0.3484 O 0 0 0 0 0 0 3.7482 8.8666 -0.4016 C 0 0 0 0 0 0 5.0890 8.8584 -0.8607 C 0 0 0 0 0 0 5.8035 10.0637 -1.0079 C 0 0 0 0 0 0 5.1866 11.2913 -0.7083 C 0 0 0 0 0 0 3.8526 11.3148 -0.2643 C 0 0 0 0 0 0 3.1365 10.1107 -0.1163 C 0 0 0 0 0 0 5.8733 12.4484 -0.8515 F 0 0 0 0 0 0 -0.2176 6.0855 -0.3732 C 0 0 0 0 0 0 -1.1830 -3.9568 -0.3354 H 0 0 0 0 0 0 -0.7242 -4.0740 1.3770 H 0 0 0 0 0 0 -2.2277 -3.2656 0.9135 H 0 0 0 0 0 0 -0.8394 1.8394 0.9033 H 0 0 0 0 0 0 3.3468 1.8358 -0.2445 H 0 0 0 0 0 0 3.2993 -0.6236 -0.3927 H 0 0 0 0 0 0 0.3239 3.7887 0.5346 H 0 0 0 0 0 0 3.2721 3.7791 0.6457 H 0 0 0 0 0 0 5.5848 7.9317 -1.1101 H 0 0 0 0 0 0 6.8263 10.0488 -1.3536 H 0 0 0 0 0 0 3.3810 12.2595 -0.0389 H 0 0 0 0 0 0 2.1127 10.1489 0.2257 H 0 0 0 0 0 0 -0.6293 5.7763 0.5870 H 0 0 0 0 0 0 -0.7996 6.9359 -0.7300 H 0 0 0 0 0 0 -0.3491 5.2700 -1.0843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 11 1 0 0 0 3 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03848478 > 22.0059 > 8.05038e-05 > 1 > ZINC03848478-1987 $$$$ ZINC03848478 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.0611 -3.5746 0.7781 C 0 0 0 0 0 0 -0.3746 -2.2614 0.5950 C 0 0 0 0 0 0 -0.9134 -1.0301 0.8275 N 0 0 0 0 0 0 -1.8591 -0.8805 1.1604 H 0 0 0 0 0 0 0.0312 -0.0424 0.5425 C 0 0 0 0 0 0 -0.0305 1.3472 0.6204 C 0 0 0 0 0 0 1.1347 2.0657 0.2668 C 0 0 0 0 0 0 2.2949 1.3777 -0.1688 C 0 0 0 0 0 0 2.3448 -0.0301 -0.2511 C 0 0 0 0 0 0 1.1937 -0.7149 0.1169 C 0 0 0 0 0 0 1.1012 3.4120 0.3441 N 0 0 0 0 0 0 2.1980 4.2705 0.3290 C 0 0 0 0 0 0 2.2319 5.5912 0.0520 C 0 0 0 0 0 0 1.1822 6.4969 -0.3328 C 0 0 0 0 0 0 1.6318 7.6825 -0.5057 N 0 0 0 0 0 0 2.9665 7.6756 -0.2771 N 0 0 0 0 0 0 3.3980 6.4475 0.0780 C 0 0 0 0 0 0 4.5435 6.1106 0.3771 O 0 0 0 0 0 0 3.7721 8.8536 -0.3744 C 0 0 0 0 0 0 5.1351 8.8088 -0.7611 C 0 0 0 0 0 0 5.8897 9.9938 -0.8661 C 0 0 0 0 0 0 5.2925 11.2378 -0.5961 C 0 0 0 0 0 0 3.9379 11.2980 -0.2242 C 0 0 0 0 0 0 3.1813 10.1143 -0.1184 C 0 0 0 0 0 0 6.0181 12.3748 -0.6986 F 0 0 0 0 0 0 -0.2740 6.1934 -0.5302 C 0 0 0 0 0 0 -1.4432 -3.9399 -0.1761 H 0 0 0 0 0 0 -0.3707 -4.3170 1.1808 H 0 0 0 0 0 0 -1.8983 -3.4817 1.4710 H 0 0 0 0 0 0 -0.9191 1.8599 0.9566 H 0 0 0 0 0 0 3.1759 1.9337 -0.4628 H 0 0 0 0 0 0 3.2465 -0.5239 -0.5860 H 0 0 0 0 0 0 0.1902 3.8432 0.4037 H 0 0 0 0 0 0 3.1269 3.7991 0.6228 H 0 0 0 0 0 0 5.6200 7.8707 -0.9873 H 0 0 0 0 0 0 6.9290 9.9524 -1.1567 H 0 0 0 0 0 0 3.4825 12.2560 -0.0218 H 0 0 0 0 0 0 2.1424 10.1838 0.1685 H 0 0 0 0 0 0 -0.7368 5.9038 0.4125 H 0 0 0 0 0 0 -0.8107 7.0631 -0.9120 H 0 0 0 0 0 0 -0.4035 5.3832 -1.2473 H 0 0 0 0 0 0 0.9044 -2.0770 0.1604 N 0 3 0 0 0 0 1.5355 -2.8310 -0.0866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 42 2 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03848478 > 65.0769 > 0.000146573 > 1 > ZINC03848478-1988 $$$$ ZINC03848547 3D Structure written by MMmdl. 41 45 0 0 1 0 999 V2000 -1.2649 9.8749 -0.3916 C 0 0 0 0 0 0 -1.3159 9.0566 0.9031 C 0 0 0 0 0 0 -1.9433 7.6911 0.6903 C 0 0 0 0 0 0 -3.3364 7.5284 0.8233 C 0 0 0 0 0 0 -3.9196 6.2619 0.6270 C 0 0 0 0 0 0 -3.1169 5.1507 0.2970 C 0 0 0 0 0 0 -1.7150 5.2788 0.1543 C 0 0 0 0 0 0 -1.1521 6.5740 0.3566 C 0 0 0 0 0 0 0.2067 6.4247 0.1511 N 0 0 0 0 0 0 0.8836 7.1702 0.2161 H 0 0 0 0 0 0 0.5258 5.1139 -0.1675 C 0 0 0 0 0 0 -0.6357 4.3840 -0.1663 C 0 0 0 0 0 0 -0.8319 2.9526 -0.4591 C 0 0 0 0 0 0 -0.1262 2.0897 -1.2226 C 0 0 0 0 0 0 1.0327 2.3524 -2.0925 C 0 0 0 0 0 0 1.6405 3.3954 -2.3139 O 0 0 0 0 0 0 1.4858 1.1961 -2.7780 N 0 0 0 0 0 0 2.5062 0.9633 -3.6806 C 0 0 0 0 0 0 3.4847 1.7633 -4.2616 C 0 0 0 0 0 0 4.3648 1.1251 -5.1621 C 0 0 0 0 0 0 4.2499 -0.2530 -5.4512 C 0 0 0 0 0 0 3.2500 -1.0569 -4.8549 C 0 0 0 0 0 0 2.3811 -0.4246 -3.9664 C 0 0 0 0 0 0 0.7740 0.1193 -2.5023 C 0 0 0 0 0 0 -0.5299 0.3515 -1.3852 S 0 0 0 0 0 0 -0.8143 10.8524 -0.2181 H 0 0 0 0 0 0 -0.6783 9.3672 -1.1576 H 0 0 0 0 0 0 -2.2660 10.0376 -0.7922 H 0 0 0 0 0 0 -1.8859 9.5979 1.6597 H 0 0 0 0 0 0 -0.3121 8.9378 1.3119 H 0 0 0 0 0 0 -3.9622 8.3737 1.0749 H 0 0 0 0 0 0 -4.9896 6.1449 0.7313 H 0 0 0 0 0 0 -3.5803 4.1879 0.1499 H 0 0 0 0 0 0 1.5514 4.8273 -0.3511 H 0 0 0 0 0 0 -1.6652 2.5259 0.0805 H 0 0 0 0 0 0 3.5641 2.8212 -4.0355 H 0 0 0 0 0 0 5.1443 1.7070 -5.6418 H 0 0 0 0 0 0 4.9484 -0.7007 -6.1500 H 0 0 0 0 0 0 3.1818 -2.1103 -5.0939 H 0 0 0 0 0 0 1.2901 -0.9179 -3.2137 N 0 3 0 0 0 0 0.9224 -1.8598 -3.1812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 24 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 40 2 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03848547 > 45.9826 > 5.89141e-05 > 1 > ZINC03848547-1989 $$$$ ZINC03849127 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.4099 14.3063 -0.1469 C 0 0 0 0 0 0 -0.4032 13.1034 0.3376 C 0 0 0 0 0 0 0.3449 11.9214 0.1171 O 0 0 0 0 0 0 -0.1777 10.7241 0.4769 C 0 0 0 0 0 0 -1.2857 10.6015 1.0050 O 0 0 0 0 0 0 0.7793 9.5943 0.2144 C 0 0 0 0 0 0 0.3218 8.1915 0.1071 C 0 0 0 0 0 0 1.2763 7.2103 -0.0075 C 0 0 0 0 0 0 2.6933 7.5852 -0.1044 C 0 0 0 0 0 0 3.6722 6.7519 -0.1850 N 0 0 0 0 0 0 2.9761 8.9674 -0.0896 N 0 0 0 0 0 0 2.0307 9.8997 0.1002 N 0 0 0 0 0 0 4.2131 9.4953 -0.2186 C 0 0 0 0 0 0 4.9915 9.7725 0.9265 C 0 0 0 0 0 0 6.2851 10.3131 0.7905 C 0 0 0 0 0 0 6.8058 10.5805 -0.4906 C 0 0 0 0 0 0 6.0322 10.3086 -1.6357 C 0 0 0 0 0 0 4.7385 9.7681 -1.5002 C 0 0 0 0 0 0 0.9053 5.7764 -0.0177 C 0 0 0 0 0 0 0.0399 5.2655 0.8756 N 0 0 0 0 0 0 -0.1310 3.9064 0.6446 C 0 0 0 0 0 0 -0.9569 3.0289 1.3791 C 0 0 0 0 0 0 -1.0541 1.6630 1.0472 C 0 0 0 0 0 0 -0.3195 1.1477 -0.0379 C 0 0 0 0 0 0 0.5120 1.9989 -0.7906 C 0 0 0 0 0 0 0.6009 3.3614 -0.4502 C 0 0 0 0 0 0 1.5495 4.6311 -1.2143 S 0 0 0 0 0 0 -1.1867 7.8987 0.1232 C 0 0 0 0 0 0 1.3557 14.3816 0.3903 H 0 0 0 0 0 0 0.6331 14.2257 -1.2110 H 0 0 0 0 0 0 -0.1394 15.2345 0.0107 H 0 0 0 0 0 0 -1.3517 13.0480 -0.1987 H 0 0 0 0 0 0 -0.6310 13.2058 1.3997 H 0 0 0 0 0 0 4.5490 7.2535 -0.2311 H 0 0 0 0 0 0 4.5944 9.5679 1.9106 H 0 0 0 0 0 0 6.8772 10.5227 1.6696 H 0 0 0 0 0 0 7.7983 10.9956 -0.5947 H 0 0 0 0 0 0 6.4305 10.5147 -2.6188 H 0 0 0 0 0 0 4.1477 9.5599 -2.3808 H 0 0 0 0 0 0 -1.5174 3.4280 2.2098 H 0 0 0 0 0 0 -1.6926 1.0110 1.6267 H 0 0 0 0 0 0 -0.3937 0.0984 -0.2910 H 0 0 0 0 0 0 1.0831 1.6178 -1.6243 H 0 0 0 0 0 0 -1.5608 7.8629 1.1472 H 0 0 0 0 0 0 -1.7578 8.6390 -0.4366 H 0 0 0 0 0 0 -1.4324 6.9542 -0.3593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03849127 > 68.603 > 0.000103398 > 1 > ZINC03849127-1990 $$$$ ZINC03849202 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -5.7008 -2.1175 1.5122 C 0 0 0 0 0 0 -4.5666 -2.8064 1.0071 O 0 0 0 0 0 0 -3.4299 -2.0760 0.7387 C 0 0 0 0 0 0 -2.3258 -2.7821 0.2226 C 0 0 0 0 0 0 -1.1225 -2.1175 -0.0826 C 0 0 0 0 0 0 -1.0028 -0.7264 0.1255 C 0 0 0 0 0 0 -2.1052 -0.0150 0.6453 C 0 0 0 0 0 0 -3.3096 -0.6798 0.9485 C 0 0 0 0 0 0 0.1561 -0.0881 -0.1572 N 0 0 0 0 0 0 0.3650 0.8966 -1.1254 C 0 0 0 0 0 0 -0.5437 1.3874 -1.8924 N 0 0 0 0 0 0 2.1052 1.3423 -1.0975 S 0 0 0 0 0 0 2.3031 0.1489 0.1963 C 0 0 0 0 0 0 1.2307 -0.4721 0.5340 N 0 0 0 0 0 0 3.6081 -0.1330 0.8359 C 0 0 0 0 0 0 3.7135 -1.0923 1.6035 O 0 0 0 0 0 0 4.7902 0.7252 0.5348 C 0 0 0 0 0 0 4.7296 2.0907 0.9021 C 0 0 0 0 0 0 5.8084 2.9546 0.6459 C 0 0 0 0 0 0 6.9664 2.4616 0.0226 C 0 0 0 0 0 0 7.0528 1.1032 -0.3408 C 0 0 0 0 0 0 5.9696 0.2178 -0.0843 C 0 0 0 0 0 0 6.1058 -1.1412 -0.4696 C 0 0 0 0 0 0 7.2826 -1.6025 -1.0892 C 0 0 0 0 0 0 8.3446 -0.7157 -1.3370 C 0 0 0 0 0 0 8.2289 0.6347 -0.9625 C 0 0 0 0 0 0 -6.0520 -1.3597 0.8106 H 0 0 0 0 0 0 -6.5139 -2.8271 1.6648 H 0 0 0 0 0 0 -5.4870 -1.6495 2.4741 H 0 0 0 0 0 0 -2.4048 -3.8466 0.0591 H 0 0 0 0 0 0 -0.2876 -2.6781 -0.4759 H 0 0 0 0 0 0 -2.0287 1.0508 0.8022 H 0 0 0 0 0 0 -4.1263 -0.0931 1.3385 H 0 0 0 0 0 0 -0.1514 2.0801 -2.5139 H 0 0 0 0 0 0 3.8512 2.4860 1.3933 H 0 0 0 0 0 0 5.7509 3.9953 0.9317 H 0 0 0 0 0 0 7.7922 3.1312 -0.1702 H 0 0 0 0 0 0 5.3202 -1.8610 -0.2930 H 0 0 0 0 0 0 7.3708 -2.6419 -1.3713 H 0 0 0 0 0 0 9.2482 -1.0711 -1.8108 H 0 0 0 0 0 0 9.0505 1.3094 -1.1544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03849202 > 38.6021 > 7.66063e-05 > 1 > ZINC03849202-1991 $$$$ ZINC03849458 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.2075 1.7099 -7.8277 C 0 0 0 0 0 0 0.2838 1.6509 -9.2334 C 0 0 0 0 0 0 -0.8907 1.6954 -10.0067 C 0 0 0 0 0 0 -2.1428 1.8007 -9.3739 C 0 0 0 0 0 0 -2.2202 1.8594 -7.9684 C 0 0 0 0 0 0 -1.0458 1.8099 -7.1793 C 0 0 0 0 0 0 -1.1358 1.8763 -5.7610 N 0 0 0 0 0 0 -0.3047 1.2915 -4.8020 C 0 0 0 0 0 0 -0.8645 1.6787 -3.5640 C 0 0 0 0 0 0 -2.0053 2.4739 -3.8942 C 0 0 0 0 0 0 -2.1604 2.5790 -5.1917 N 0 0 0 0 0 0 -0.1937 1.2064 -2.4265 C 0 0 0 0 0 0 0.8960 0.4397 -2.5835 N 0 0 0 0 0 0 1.3135 0.1447 -3.8102 C 0 0 0 0 0 0 0.7963 0.5149 -4.9751 N 0 0 0 0 0 0 -0.5970 1.4875 -1.1748 N 0 0 0 0 0 0 0.0406 1.0276 0.0489 C 0 0 0 0 0 0 -0.6788 1.5486 1.2994 C 0 0 0 0 0 0 -0.0129 1.0616 2.5945 C 0 0 0 0 0 0 -0.7036 1.5589 3.7675 N 0 0 0 0 0 0 -0.6421 2.8441 4.2921 C 0 0 0 0 0 0 -1.4554 2.8567 5.4024 C 0 0 0 0 0 0 -2.0216 1.5969 5.5769 N 0 0 0 0 0 0 -1.5305 0.8798 4.5752 C 0 0 0 0 0 0 -0.7956 1.6235 -11.7268 Cl 0 0 0 0 0 0 1.1232 1.6812 -7.2559 H 0 0 0 0 0 0 1.2450 1.5724 -9.7195 H 0 0 0 0 0 0 -3.0443 1.8371 -9.9675 H 0 0 0 0 0 0 -3.1892 1.9399 -7.4975 H 0 0 0 0 0 0 -2.7072 2.9594 -3.2318 H 0 0 0 0 0 0 2.1948 -0.4771 -3.8664 H 0 0 0 0 0 0 -1.4194 2.0605 -1.0758 H 0 0 0 0 0 0 0.0558 -0.0636 0.0473 H 0 0 0 0 0 0 1.0816 1.3555 0.0471 H 0 0 0 0 0 0 -0.6911 2.6395 1.2882 H 0 0 0 0 0 0 -1.7204 1.2237 1.2879 H 0 0 0 0 0 0 0.0008 -0.0288 2.6299 H 0 0 0 0 0 0 1.0254 1.3928 2.6402 H 0 0 0 0 0 0 -0.0433 3.6261 3.8490 H 0 0 0 0 0 0 -1.6747 3.6669 6.0834 H 0 0 0 0 0 0 -1.7812 -0.1607 4.4255 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 24 41 1 0 0 0 M END > ZINC03849458 > -82.6174 > 5.42218e-05 > 1 > ZINC03849458-1992 $$$$ ZINC03849458 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.1951 1.5787 -7.8422 C 0 0 0 0 0 0 0.2603 1.4663 -9.2451 C 0 0 0 0 0 0 -0.9126 1.5603 -10.0164 C 0 0 0 0 0 0 -2.1519 1.7688 -9.3842 C 0 0 0 0 0 0 -2.2185 1.8810 -7.9814 C 0 0 0 0 0 0 -1.0458 1.7824 -7.1940 C 0 0 0 0 0 0 -1.1243 1.9031 -5.7781 N 0 0 0 0 0 0 -0.3241 1.3049 -4.8017 C 0 0 0 0 0 0 -0.8540 1.7667 -3.5748 C 0 0 0 0 0 0 -1.9484 2.6151 -3.9306 C 0 0 0 0 0 0 -2.1034 2.6831 -5.2297 N 0 0 0 0 0 0 -0.2054 1.2949 -2.4250 C 0 0 0 0 0 0 0.8359 0.4600 -2.5557 N 0 0 0 0 0 0 1.2307 0.0993 -3.7741 C 0 0 0 0 0 0 0.7285 0.4597 -4.9474 N 0 0 0 0 0 0 -0.5840 1.6393 -1.1790 N 0 0 0 0 0 0 0.0866 1.2279 0.0441 C 0 0 0 0 0 0 -0.6781 1.6590 1.3020 C 0 0 0 0 0 0 0.0344 1.1968 2.5821 C 0 0 0 0 0 0 -0.7047 1.5746 3.7911 N 0 0 0 0 0 0 -0.6380 2.7686 4.4648 C 0 0 0 0 0 0 -1.4994 2.6682 5.5287 C 0 0 0 0 0 0 -1.5729 0.7528 4.3993 C 0 0 0 0 0 0 -0.8309 1.4227 -11.7328 Cl 0 0 0 0 0 0 1.1108 1.5102 -7.2740 H 0 0 0 0 0 0 1.2116 1.3089 -9.7320 H 0 0 0 0 0 0 -3.0517 1.8434 -9.9772 H 0 0 0 0 0 0 -3.1786 2.0408 -7.5127 H 0 0 0 0 0 0 -2.6194 3.1648 -3.2871 H 0 0 0 0 0 0 2.0737 -0.5748 -3.8127 H 0 0 0 0 0 0 -1.3390 2.3027 -1.1134 H 0 0 0 0 0 0 0.2024 0.1423 0.0285 H 0 0 0 0 0 0 1.0943 1.6476 0.0438 H 0 0 0 0 0 0 -0.7849 2.7449 1.3116 H 0 0 0 0 0 0 -1.6865 1.2433 1.2715 H 0 0 0 0 0 0 0.1679 0.1133 2.5794 H 0 0 0 0 0 0 1.0318 1.6358 2.6447 H 0 0 0 0 0 0 0.0028 3.5839 4.1473 H 0 0 0 0 0 0 -1.7471 3.3795 6.3087 H 0 0 0 0 0 0 -1.8293 -0.2492 4.0915 H 0 0 0 0 0 0 -2.0573 1.4165 5.4582 N 0 3 0 0 0 0 -2.7382 1.0453 6.1145 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 41 1 0 0 0 23 40 1 0 0 0 23 41 2 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03849458 > -48.8971 > 9.69863e-05 > 1 > ZINC03849458-1993 $$$$ ZINC03850027 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.4466 4.4883 1.5288 C 0 0 0 0 0 0 -3.9817 3.6918 2.7070 C 0 0 0 0 0 0 -5.1020 4.1878 3.4088 C 0 0 0 0 0 0 -5.6165 3.4925 4.5192 C 0 0 0 0 0 0 -5.0132 2.2930 4.9385 C 0 0 0 0 0 0 -3.8978 1.7893 4.2435 C 0 0 0 0 0 0 -3.3772 2.4762 3.1253 C 0 0 0 0 0 0 -2.2525 1.9242 2.4668 N 0 0 0 0 0 0 -1.0611 1.4912 3.0090 C 0 0 0 0 0 0 -0.3304 1.0442 2.0048 C 0 0 0 0 0 0 0.9659 0.5299 2.3024 C 0 0 0 0 0 0 1.1288 0.6571 3.6789 C 0 0 0 0 0 0 -0.2779 1.3666 4.5301 S 0 0 0 0 0 0 2.2977 0.2584 4.4908 C 0 0 0 0 0 0 3.1944 -0.4215 3.9969 O 0 0 0 0 0 0 2.3525 0.6907 5.7504 N 0 0 0 0 0 0 3.4243 0.4126 6.6862 C 0 0 0 0 0 0 3.1448 1.0456 8.0402 C 0 0 0 0 0 0 4.0615 0.8986 9.0960 C 0 0 0 0 0 0 3.7690 1.4982 10.3327 C 0 0 0 0 0 0 2.5716 2.2207 10.4642 C 0 0 0 0 0 0 1.7161 2.3141 9.3539 C 0 0 0 0 0 0 1.9893 1.7419 8.1648 N 0 0 0 0 0 0 -1.0348 1.1730 0.7927 C 0 0 0 0 0 0 -2.2228 1.7190 1.0988 N 0 0 0 0 0 0 -0.6699 0.8169 -0.6161 C 0 0 0 0 0 0 -3.7192 4.0003 0.5927 H 0 0 0 0 0 0 -3.8487 5.5011 1.5140 H 0 0 0 0 0 0 -2.3597 4.5612 1.5732 H 0 0 0 0 0 0 -5.5731 5.1091 3.0982 H 0 0 0 0 0 0 -6.4747 3.8803 5.0489 H 0 0 0 0 0 0 -5.4076 1.7569 5.7893 H 0 0 0 0 0 0 -3.4450 0.8626 4.5643 H 0 0 0 0 0 0 1.6329 0.1350 1.5506 H 0 0 0 0 0 0 1.6151 1.2607 6.1465 H 0 0 0 0 0 0 3.5367 -0.6658 6.8071 H 0 0 0 0 0 0 4.3652 0.7996 6.2924 H 0 0 0 0 0 0 4.9741 0.3360 8.9616 H 0 0 0 0 0 0 4.4508 1.4055 11.1655 H 0 0 0 0 0 0 2.3105 2.6963 11.3978 H 0 0 0 0 0 0 0.7879 2.8622 9.4215 H 0 0 0 0 0 0 -0.9326 -0.2178 -0.8345 H 0 0 0 0 0 0 0.3998 0.9356 -0.7863 H 0 0 0 0 0 0 -1.1931 1.4523 -1.3308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03850027 > -20.8117 > 0.000125063 > 1 > ZINC03850027-1994 $$$$ ZINC03850109 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.1892 7.2547 1.5398 C 0 0 0 0 0 0 3.1604 6.3966 0.8331 C 0 0 0 0 0 0 2.0340 6.9915 0.2302 C 0 0 0 0 0 0 1.0821 6.1898 -0.4275 C 0 0 0 0 0 0 1.2498 4.7922 -0.4800 C 0 0 0 0 0 0 2.3702 4.1832 0.1282 C 0 0 0 0 0 0 3.3247 4.9966 0.7805 C 0 0 0 0 0 0 2.5440 2.7758 0.0847 N 0 0 0 0 0 0 1.6118 1.7662 -0.0727 C 0 0 0 0 0 0 2.2789 0.6266 -0.0313 C 0 0 0 0 0 0 1.5424 -0.5871 -0.1669 C 0 0 0 0 0 0 0.2079 -0.2202 -0.3065 C 0 0 0 0 0 0 -0.0802 1.5457 -0.2768 S 0 0 0 0 0 0 -0.9594 -1.1078 -0.4905 C 0 0 0 0 0 0 -0.8001 -2.3029 -0.7286 O 0 0 0 0 0 0 -2.1720 -0.5712 -0.3548 N 0 0 0 0 0 0 -3.4254 -1.2878 -0.4859 C 0 0 0 0 0 0 -4.6102 -0.3549 -0.2908 C 0 0 0 0 0 0 -5.9240 -0.8487 -0.3733 C 0 0 0 0 0 0 -6.9937 0.0432 -0.1868 C 0 0 0 0 0 0 -6.7068 1.3931 0.0749 C 0 0 0 0 0 0 -5.3626 1.7957 0.1393 C 0 0 0 0 0 0 -4.3312 0.9468 -0.0389 N 0 0 0 0 0 0 3.6522 0.8685 0.1543 C 0 0 0 0 0 0 3.7954 2.2003 0.2291 N 0 0 0 0 0 0 4.8229 -0.0597 0.2670 C 0 0 0 0 0 0 3.9380 7.3496 2.5963 H 0 0 0 0 0 0 5.1828 6.8123 1.4612 H 0 0 0 0 0 0 4.2312 8.2534 1.1041 H 0 0 0 0 0 0 1.8978 8.0630 0.2660 H 0 0 0 0 0 0 0.2234 6.6479 -0.8961 H 0 0 0 0 0 0 0.5166 4.1983 -1.0022 H 0 0 0 0 0 0 4.1862 4.5393 1.2457 H 0 0 0 0 0 0 2.0034 -1.5636 -0.1519 H 0 0 0 0 0 0 -2.2950 0.4120 -0.1465 H 0 0 0 0 0 0 -3.4851 -1.7471 -1.4737 H 0 0 0 0 0 0 -3.4693 -2.0892 0.2530 H 0 0 0 0 0 0 -6.1103 -1.8935 -0.5760 H 0 0 0 0 0 0 -8.0158 -0.3020 -0.2432 H 0 0 0 0 0 0 -7.5006 2.1098 0.2244 H 0 0 0 0 0 0 -5.1078 2.8261 0.3386 H 0 0 0 0 0 0 5.2093 -0.3173 -0.7188 H 0 0 0 0 0 0 5.6340 0.3961 0.8350 H 0 0 0 0 0 0 4.5431 -0.9844 0.7709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03850109 > -24.2625 > 9.37558e-05 > 1 > ZINC03850109-1995 $$$$ ZINC03850151 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.4140 -1.4857 -11.2100 C 0 0 0 0 0 0 -1.2649 -1.8451 -10.0097 C 0 0 0 0 0 0 -2.0393 -3.0225 -10.0182 C 0 0 0 0 0 0 -2.8340 -3.3540 -8.9035 C 0 0 0 0 0 0 -2.8624 -2.5149 -7.7668 C 0 0 0 0 0 0 -2.0899 -1.3319 -7.7685 C 0 0 0 0 0 0 -1.2952 -0.9990 -8.8830 C 0 0 0 0 0 0 -3.6622 -2.8589 -6.6466 N 0 0 0 0 0 0 -3.5459 -2.4880 -5.3191 C 0 0 0 0 0 0 -4.5304 -3.0864 -4.6725 C 0 0 0 0 0 0 -4.6377 -2.8718 -3.2666 C 0 0 0 0 0 0 -3.5856 -2.0308 -2.9190 C 0 0 0 0 0 0 -2.5445 -1.5435 -4.2904 S 0 0 0 0 0 0 -3.2586 -1.4977 -1.5798 C 0 0 0 0 0 0 -4.0526 -1.6228 -0.6502 O 0 0 0 0 0 0 -2.0699 -0.9164 -1.4189 N 0 0 0 0 0 0 -1.5741 -0.3513 -0.1793 C 0 0 0 0 0 0 -0.1899 0.2490 -0.3685 C 0 0 0 0 0 0 0.4783 0.8482 0.7137 C 0 0 0 0 0 0 1.7565 1.3917 0.5010 C 0 0 0 0 0 0 2.3154 1.3143 -0.7854 C 0 0 0 0 0 0 1.5734 0.6968 -1.8059 C 0 0 0 0 0 0 0.3470 0.1736 -1.6102 N 0 0 0 0 0 0 -5.3037 -3.8566 -5.5599 C 0 0 0 0 0 0 -4.7490 -3.7080 -6.7725 N 0 0 0 0 0 0 -6.5131 -4.7143 -5.3440 C 0 0 0 0 0 0 -0.9923 -0.8880 -11.9149 H 0 0 0 0 0 0 0.4623 -0.9108 -10.9091 H 0 0 0 0 0 0 -0.0669 -2.3827 -11.7235 H 0 0 0 0 0 0 -2.0310 -3.6769 -10.8778 H 0 0 0 0 0 0 -3.4232 -4.2595 -8.9210 H 0 0 0 0 0 0 -2.1088 -0.6617 -6.9240 H 0 0 0 0 0 0 -0.7135 -0.0887 -8.8696 H 0 0 0 0 0 0 -5.4128 -3.3136 -2.6582 H 0 0 0 0 0 0 -1.4160 -0.8282 -2.1868 H 0 0 0 0 0 0 -1.5314 -1.1270 0.5867 H 0 0 0 0 0 0 -2.2589 0.4216 0.1727 H 0 0 0 0 0 0 0.0201 0.8909 1.6913 H 0 0 0 0 0 0 2.2985 1.8594 1.3100 H 0 0 0 0 0 0 3.2951 1.7198 -0.9896 H 0 0 0 0 0 0 1.9742 0.6209 -2.8059 H 0 0 0 0 0 0 -7.4238 -4.1176 -5.3867 H 0 0 0 0 0 0 -6.5866 -5.4909 -6.1055 H 0 0 0 0 0 0 -6.4774 -5.2047 -4.3716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03850151 > -25.7712 > 0.000126383 > 1 > ZINC03850151-1996 $$$$ ZINC03850171 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 1.9179 3.4186 1.8388 C 0 0 0 0 0 0 1.6450 2.0509 1.3030 C 0 0 0 0 0 0 2.4891 0.9928 1.1123 C 0 0 0 0 0 0 1.7195 -0.0673 0.5629 C 0 0 0 0 0 0 0.4214 0.3425 0.4438 C 0 0 0 0 0 0 0.3757 1.6561 0.8944 N 0 0 0 0 0 0 -0.7779 2.4642 0.9301 C 0 0 0 0 0 0 -1.6620 2.3784 2.0232 C 0 0 0 0 0 0 -2.8156 3.1859 2.0592 C 0 0 0 0 0 0 -3.0854 4.0798 1.0017 C 0 0 0 0 0 0 -4.2386 4.8907 1.0324 C 0 0 0 0 0 0 -4.5043 5.7818 -0.0258 C 0 0 0 0 0 0 -3.6188 5.8653 -1.1179 C 0 0 0 0 0 0 -2.4651 5.0580 -1.1546 C 0 0 0 0 0 0 -2.1940 4.1643 -0.0980 C 0 0 0 0 0 0 -1.0407 3.3541 -0.1295 C 0 0 0 0 0 0 -0.7962 -0.3658 -0.0606 C 0 0 0 0 0 0 2.1994 -1.4198 0.2298 C 0 0 0 0 0 0 3.2808 -1.8508 -0.4804 C 0 0 0 0 0 0 4.1770 -0.9579 -1.2263 C 0 0 0 0 0 0 4.0655 0.3204 -1.3708 N 0 0 0 0 0 0 5.2381 -1.6215 -1.8451 N 0 0 0 0 0 0 5.4255 -2.9998 -1.7884 C 0 0 0 0 0 0 4.6453 -3.8219 -1.1646 N 0 0 0 0 0 0 3.5285 -3.3210 -0.4854 C 0 0 0 0 0 0 2.7853 -4.1163 0.0910 O 0 0 0 0 0 0 6.9106 -3.4064 -2.7224 S 0 0 0 0 0 0 7.0525 -1.6810 -3.0497 C 0 0 0 0 0 0 6.1474 -0.9274 -2.5472 N 0 0 0 0 0 0 1.2981 3.6265 2.7111 H 0 0 0 0 0 0 2.9615 3.5177 2.1370 H 0 0 0 0 0 0 1.7118 4.1786 1.0850 H 0 0 0 0 0 0 3.5466 0.9814 1.3308 H 0 0 0 0 0 0 -1.4498 1.6926 2.8304 H 0 0 0 0 0 0 -3.4890 3.1153 2.9006 H 0 0 0 0 0 0 -4.9237 4.8335 1.8657 H 0 0 0 0 0 0 -5.3888 6.4017 0.0005 H 0 0 0 0 0 0 -3.8242 6.5490 -1.9288 H 0 0 0 0 0 0 -1.7908 5.1278 -1.9960 H 0 0 0 0 0 0 -0.3516 3.4052 -0.9599 H 0 0 0 0 0 0 -1.2841 0.2117 -0.8459 H 0 0 0 0 0 0 -0.5421 -1.3401 -0.4772 H 0 0 0 0 0 0 -1.5146 -0.5213 0.7440 H 0 0 0 0 0 0 1.5999 -2.1624 0.7347 H 0 0 0 0 0 0 4.8269 0.6525 -1.9464 H 0 0 0 0 0 0 7.8962 -1.3534 -3.6571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 22 29 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 M END > ZINC03850171 > 36.8007 > 4.43704e-05 > 1 > ZINC03850171-1997 $$$$ ZINC03850272 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -6.3061 -6.2823 -0.7850 C 0 0 0 0 0 0 -5.3488 -5.6127 -1.5920 O 0 0 0 0 0 0 -5.0356 -4.3078 -1.2812 C 0 0 0 0 0 0 -4.0816 -3.6690 -2.0967 C 0 0 0 0 0 0 -3.7019 -2.3349 -1.8533 C 0 0 0 0 0 0 -4.2736 -1.6093 -0.7866 C 0 0 0 0 0 0 -5.2248 -2.2487 0.0370 C 0 0 0 0 0 0 -5.6057 -3.5835 -0.2053 C 0 0 0 0 0 0 -3.8819 -0.2144 -0.5454 C 0 0 0 0 0 0 -4.6873 0.9001 -0.1525 C 0 0 0 0 0 0 -3.7834 1.9240 -0.0494 C 0 0 0 0 0 0 -2.5372 1.4403 -0.3914 N 0 0 0 0 0 0 -2.6106 0.1265 -0.6913 N 0 0 0 0 0 0 -1.2978 2.1325 -0.4416 C 0 0 0 0 0 0 -0.0769 1.4181 -0.4317 C 0 0 0 0 0 0 1.1534 2.1027 -0.4751 C 0 0 0 0 0 0 1.1758 3.5088 -0.5310 C 0 0 0 0 0 0 -0.0334 4.2293 -0.5459 C 0 0 0 0 0 0 -1.2646 3.5453 -0.5020 C 0 0 0 0 0 0 -6.1061 0.9159 0.0975 C 0 0 0 0 0 0 -6.8017 1.8168 0.8197 C 0 0 0 0 0 0 -8.2349 1.8211 0.9999 C 0 0 0 0 0 0 -9.0865 1.0534 0.5600 O 0 0 0 0 0 0 -8.4486 2.8813 1.7829 N 0 0 0 0 0 0 -7.3321 3.5506 2.1396 C 0 0 0 0 0 0 -7.2153 4.8881 3.1043 S 0 0 0 0 0 0 -6.3264 2.8881 1.5435 N 0 0 0 0 0 0 -5.9734 -6.3540 0.2514 H 0 0 0 0 0 0 -7.2759 -5.7843 -0.8208 H 0 0 0 0 0 0 -6.4433 -7.2974 -1.1575 H 0 0 0 0 0 0 -3.6355 -4.2105 -2.9179 H 0 0 0 0 0 0 -2.9665 -1.8629 -2.4893 H 0 0 0 0 0 0 -5.6609 -1.7194 0.8706 H 0 0 0 0 0 0 -6.3356 -4.0302 0.4518 H 0 0 0 0 0 0 -3.9238 2.9580 0.2217 H 0 0 0 0 0 0 -0.0792 0.3382 -0.3878 H 0 0 0 0 0 0 2.0793 1.5459 -0.4662 H 0 0 0 0 0 0 2.1200 4.0335 -0.5658 H 0 0 0 0 0 0 -0.0159 5.3086 -0.5948 H 0 0 0 0 0 0 -2.1759 4.1220 -0.5279 H 0 0 0 0 0 0 -6.6942 0.1489 -0.3906 H 0 0 0 0 0 0 -9.3623 3.1636 2.0977 H 0 0 0 0 0 0 -5.3527 3.1115 1.6701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 M END > ZINC03850272 > 12.4028 > 9.32687e-05 > 1 > ZINC03850272-1998 $$$$ ZINC03850358 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.6241 4.2956 1.3578 C 0 0 0 0 0 0 -4.0531 3.6061 2.6422 C 0 0 0 0 0 0 -5.1637 4.1165 3.3490 C 0 0 0 0 0 0 -5.5817 3.5193 4.5531 C 0 0 0 0 0 0 -4.8910 2.4045 5.0617 C 0 0 0 0 0 0 -3.7843 1.8870 4.3627 C 0 0 0 0 0 0 -3.3602 2.4759 3.1518 C 0 0 0 0 0 0 -2.2392 1.9166 2.4938 N 0 0 0 0 0 0 -0.9936 1.6252 3.0072 C 0 0 0 0 0 0 -0.2899 1.1075 2.0178 C 0 0 0 0 0 0 1.0561 0.7224 2.2891 C 0 0 0 0 0 0 1.2809 1.0128 3.6317 C 0 0 0 0 0 0 -0.1185 1.7416 4.4780 S 0 0 0 0 0 0 2.5274 0.8194 4.4012 C 0 0 0 0 0 0 3.5847 0.5942 3.8178 O 0 0 0 0 0 0 2.4401 0.8552 5.7368 N 0 0 0 0 0 0 3.5667 0.6491 6.6369 C 0 0 0 0 0 0 3.3017 1.1738 8.0392 C 0 0 0 0 0 0 2.7607 2.4565 8.2545 C 0 0 0 0 0 0 2.5545 2.8913 9.5742 C 0 0 0 0 0 0 2.9083 2.0322 10.6281 C 0 0 0 0 0 0 3.4383 0.8101 10.4328 N 0 0 0 0 0 0 3.6358 0.3969 9.1666 C 0 0 0 0 0 0 -1.0651 1.0520 0.8437 C 0 0 0 0 0 0 -2.2701 1.5533 1.1595 N 0 0 0 0 0 0 -0.7518 0.5618 -0.5371 C 0 0 0 0 0 0 -3.9129 3.6938 0.4957 H 0 0 0 0 0 0 -4.0856 5.2777 1.2568 H 0 0 0 0 0 0 -2.5425 4.4308 1.3340 H 0 0 0 0 0 0 -5.7019 4.9731 2.9698 H 0 0 0 0 0 0 -6.4338 3.9169 5.0855 H 0 0 0 0 0 0 -5.2128 1.9431 5.9840 H 0 0 0 0 0 0 -3.2648 1.0241 4.7524 H 0 0 0 0 0 0 1.7116 0.2975 1.5434 H 0 0 0 0 0 0 1.5305 0.9961 6.1461 H 0 0 0 0 0 0 3.7994 -0.4168 6.6693 H 0 0 0 0 0 0 4.4553 1.1512 6.2482 H 0 0 0 0 0 0 2.5084 3.0985 7.4228 H 0 0 0 0 0 0 2.1393 3.8669 9.7796 H 0 0 0 0 0 0 2.7648 2.3355 11.6547 H 0 0 0 0 0 0 4.0677 -0.5865 9.0514 H 0 0 0 0 0 0 -0.9556 -0.5050 -0.6252 H 0 0 0 0 0 0 0.2970 0.7256 -0.7833 H 0 0 0 0 0 0 -1.3534 1.0795 -1.2844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03850358 > 6.86963 > 0.000127438 > 1 > ZINC03850358-1999 $$$$ ZINC03850447 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -3.4988 3.0196 -4.0709 C 0 0 0 0 0 0 -2.6712 3.4873 -2.8694 C 0 0 0 0 0 0 -3.4790 3.4742 -1.5618 C 0 0 0 0 0 0 -2.7014 3.9820 -0.4422 N 0 0 0 0 0 0 -1.7592 3.2542 0.2763 C 0 0 0 0 0 0 -1.2594 1.9417 0.1738 C 0 0 0 0 0 0 -0.2823 1.5048 1.0910 C 0 0 0 0 0 0 0.1824 2.3773 2.0978 C 0 0 0 0 0 0 -0.3268 3.6902 2.1942 C 0 0 0 0 0 0 -1.3042 4.1461 1.2847 C 0 0 0 0 0 0 -1.9391 5.3650 1.1922 N 0 0 0 0 0 0 -2.7455 5.2127 0.1387 C 0 0 0 0 0 0 -3.6176 6.3095 -0.2814 C 0 0 0 0 0 0 -3.9887 6.7111 -1.5406 C 0 0 0 0 0 0 -4.8641 7.8377 -1.5348 C 0 0 0 0 0 0 -5.1437 8.2986 -0.2747 C 0 0 0 0 0 0 -4.3462 7.3238 0.9414 S 0 0 0 0 0 0 -6.0083 9.4192 0.1533 C 0 0 0 0 0 0 -6.8188 9.8805 -0.6470 O 0 0 0 0 0 0 -5.7894 9.8955 1.3910 N 0 0 0 0 0 0 -6.4543 10.9300 2.0901 C 0 0 0 0 0 0 -7.5181 11.5990 1.6366 N 0 0 0 0 0 0 -7.9689 12.5599 2.5431 C 0 0 0 0 0 0 -7.2315 12.6044 3.7000 C 0 0 0 0 0 0 -5.9369 11.4366 3.6916 S 0 0 0 0 0 0 -2.9017 3.0328 -4.9833 H 0 0 0 0 0 0 -3.8623 2.0014 -3.9282 H 0 0 0 0 0 0 -4.3632 3.6647 -4.2316 H 0 0 0 0 0 0 -2.2881 4.4891 -3.0652 H 0 0 0 0 0 0 -1.7948 2.8459 -2.7662 H 0 0 0 0 0 0 -3.7895 2.4555 -1.3254 H 0 0 0 0 0 0 -4.4004 4.0478 -1.6589 H 0 0 0 0 0 0 -1.6208 1.2814 -0.5994 H 0 0 0 0 0 0 0.1128 0.4995 1.0248 H 0 0 0 0 0 0 0.9318 2.0382 2.8001 H 0 0 0 0 0 0 0.0234 4.3611 2.9630 H 0 0 0 0 0 0 -3.6654 6.2449 -2.4584 H 0 0 0 0 0 0 -5.2588 8.2785 -2.4395 H 0 0 0 0 0 0 -5.0492 9.4435 1.9009 H 0 0 0 0 0 0 -8.8238 13.1670 2.2809 H 0 0 0 0 0 0 -7.3729 13.2517 4.5518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC03850447 > 4.92137 > 0.000182168 > 1 > ZINC03850447-2000 $$$$ ZINC03850447 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -4.7941 2.8513 -2.9724 C 0 0 0 0 0 0 -3.5186 3.3779 -2.3081 C 0 0 0 0 0 0 -3.7307 3.7055 -0.8233 C 0 0 0 0 0 0 -2.5073 4.2261 -0.1981 N 0 0 0 0 0 0 -1.5312 3.3455 0.2776 C 0 0 0 0 0 0 -1.4572 1.9553 0.2916 C 0 0 0 0 0 0 -0.2989 1.3818 0.8595 C 0 0 0 0 0 0 0.7357 2.1852 1.3866 C 0 0 0 0 0 0 0.6570 3.5969 1.3666 C 0 0 0 0 0 0 -0.4907 4.1548 0.8043 C 0 0 0 0 0 0 -2.0965 5.4970 0.0324 C 0 0 0 0 0 0 -2.8120 6.6958 -0.3643 C 0 0 0 0 0 0 -2.8374 7.3181 -1.5853 C 0 0 0 0 0 0 -3.6508 8.4900 -1.5873 C 0 0 0 0 0 0 -4.2544 8.7302 -0.3794 C 0 0 0 0 0 0 -3.8153 7.5166 0.8030 S 0 0 0 0 0 0 -5.1117 9.8580 0.0373 C 0 0 0 0 0 0 -4.9844 10.9342 -0.5386 O 0 0 0 0 0 0 -6.0421 9.5871 0.9683 N 0 0 0 0 0 0 -6.9419 10.4751 1.6028 C 0 0 0 0 0 0 -6.7916 11.8013 1.6412 N 0 0 0 0 0 0 -7.8131 12.4307 2.3555 C 0 0 0 0 0 0 -8.7243 11.5526 2.8875 C 0 0 0 0 0 0 -8.3371 9.8971 2.5011 S 0 0 0 0 0 0 -4.6214 2.6279 -4.0259 H 0 0 0 0 0 0 -5.1436 1.9354 -2.4945 H 0 0 0 0 0 0 -5.6004 3.5840 -2.9203 H 0 0 0 0 0 0 -3.1846 4.2698 -2.8401 H 0 0 0 0 0 0 -2.7266 2.6369 -2.4224 H 0 0 0 0 0 0 -4.0696 2.8304 -0.2667 H 0 0 0 0 0 0 -4.5119 4.4598 -0.7125 H 0 0 0 0 0 0 -2.2459 1.3372 -0.1161 H 0 0 0 0 0 0 -0.2033 0.3016 0.8891 H 0 0 0 0 0 0 1.6090 1.7037 1.8132 H 0 0 0 0 0 0 1.4596 4.1982 1.7720 H 0 0 0 0 0 0 -2.3020 6.9865 -2.4638 H 0 0 0 0 0 0 -3.7689 9.1233 -2.4565 H 0 0 0 0 0 0 -6.1288 8.6257 1.2466 H 0 0 0 0 0 0 -7.8093 13.5087 2.4379 H 0 0 0 0 0 0 -9.5976 11.7833 3.4792 H 0 0 0 0 0 0 -0.8770 5.4880 0.6227 N 0 3 0 0 0 0 -0.3741 6.3301 0.8676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 41 2 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03850447 > 32.8831 > 0.000109746 > 1 > ZINC03850447-2001 $$$$ ZINC03850585 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -1.6626 3.9849 -3.1856 C 0 0 0 0 0 0 -2.7686 3.7965 -2.1380 C 0 0 0 0 0 0 -2.2987 4.0902 -0.7919 N 0 0 0 0 0 0 -1.5542 3.2268 0.0047 C 0 0 0 0 0 0 -1.0252 1.9362 -0.1902 C 0 0 0 0 0 0 -0.3009 1.3253 0.8535 C 0 0 0 0 0 0 -0.1147 2.0042 2.0762 C 0 0 0 0 0 0 -0.6514 3.2963 2.2632 C 0 0 0 0 0 0 -1.3782 3.9246 1.2302 C 0 0 0 0 0 0 -1.9889 5.1585 1.1908 N 0 0 0 0 0 0 -2.5049 5.2067 -0.0399 C 0 0 0 0 0 0 -3.2618 6.3813 -0.4712 C 0 0 0 0 0 0 -3.3010 7.0064 -1.6926 C 0 0 0 0 0 0 -4.1714 8.1367 -1.7163 C 0 0 0 0 0 0 -4.7782 8.3769 -0.5110 C 0 0 0 0 0 0 -4.3036 7.1842 0.6796 S 0 0 0 0 0 0 -5.7477 9.4270 -0.1318 C 0 0 0 0 0 0 -6.3341 10.0401 -1.0207 O 0 0 0 0 0 0 -5.8652 9.6758 1.1839 N 0 0 0 0 0 0 -6.7098 10.5890 1.8574 C 0 0 0 0 0 0 -7.6363 11.3510 1.2691 N 0 0 0 0 0 0 -8.3258 12.1508 2.1819 C 0 0 0 0 0 0 -7.9112 11.9772 3.4788 C 0 0 0 0 0 0 -6.6322 10.7986 3.6007 S 0 0 0 0 0 0 -2.0383 3.7778 -4.1880 H 0 0 0 0 0 0 -1.2713 5.0020 -3.1810 H 0 0 0 0 0 0 -0.8257 3.3102 -3.0022 H 0 0 0 0 0 0 -3.1235 2.7652 -2.1573 H 0 0 0 0 0 0 -3.6374 4.4117 -2.3702 H 0 0 0 0 0 0 -1.1728 1.4248 -1.1286 H 0 0 0 0 0 0 0.1130 0.3345 0.7189 H 0 0 0 0 0 0 0.4412 1.5320 2.8749 H 0 0 0 0 0 0 -0.5139 3.8193 3.1968 H 0 0 0 0 0 0 -2.7396 6.6992 -2.5613 H 0 0 0 0 0 0 -4.3268 8.7391 -2.6003 H 0 0 0 0 0 0 -5.2715 9.1245 1.7804 H 0 0 0 0 0 0 -9.0981 12.8140 1.8184 H 0 0 0 0 0 0 -8.2808 12.4705 4.3647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 M END > ZINC03850585 > 6.37282 > 0.000156689 > 1 > ZINC03850585-2002 $$$$ ZINC03850585 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -3.1149 3.5320 -2.6730 C 0 0 0 0 0 0 -3.5047 3.7487 -1.2060 C 0 0 0 0 0 0 -2.3687 4.2160 -0.3979 N 0 0 0 0 0 0 -1.4478 3.2985 0.1175 C 0 0 0 0 0 0 -1.3625 1.9119 0.0254 C 0 0 0 0 0 0 -0.2749 1.2926 0.6788 C 0 0 0 0 0 0 0.6813 2.0490 1.3909 C 0 0 0 0 0 0 0.5917 3.4574 1.4787 C 0 0 0 0 0 0 -0.4860 4.0605 0.8310 C 0 0 0 0 0 0 -2.0013 5.4631 -0.0130 C 0 0 0 0 0 0 -2.6763 6.6918 -0.3888 C 0 0 0 0 0 0 -2.5625 7.4162 -1.5468 C 0 0 0 0 0 0 -3.3796 8.5856 -1.5452 C 0 0 0 0 0 0 -4.1235 8.7228 -0.4012 C 0 0 0 0 0 0 -3.8173 7.4115 0.7171 S 0 0 0 0 0 0 -5.0330 9.8127 0.0058 C 0 0 0 0 0 0 -4.8476 10.9338 -0.4578 O 0 0 0 0 0 0 -6.0641 9.4653 0.7944 N 0 0 0 0 0 0 -7.0393 10.2980 1.3916 C 0 0 0 0 0 0 -6.9049 11.6158 1.5600 N 0 0 0 0 0 0 -8.0083 12.1842 2.1998 C 0 0 0 0 0 0 -8.9688 11.2659 2.5442 C 0 0 0 0 0 0 -8.5259 9.6486 2.0669 S 0 0 0 0 0 0 -3.9750 3.1986 -3.2554 H 0 0 0 0 0 0 -2.7519 4.4540 -3.1285 H 0 0 0 0 0 0 -2.3361 2.7765 -2.7787 H 0 0 0 0 0 0 -3.9049 2.8345 -0.7649 H 0 0 0 0 0 0 -4.2987 4.4944 -1.1380 H 0 0 0 0 0 0 -2.0906 1.3303 -0.5237 H 0 0 0 0 0 0 -0.1730 0.2137 0.6301 H 0 0 0 0 0 0 1.5021 1.5334 1.8778 H 0 0 0 0 0 0 1.3340 4.0226 2.0260 H 0 0 0 0 0 0 -1.9240 7.1602 -2.3805 H 0 0 0 0 0 0 -3.3994 9.2912 -2.3651 H 0 0 0 0 0 0 -6.1753 8.4839 0.9781 H 0 0 0 0 0 0 -8.0226 13.2512 2.3734 H 0 0 0 0 0 0 -9.9074 11.4473 3.0464 H 0 0 0 0 0 0 -0.8611 5.4042 0.7165 N 0 3 0 0 0 0 -0.3996 6.2226 1.0897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 38 2 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03850585 > 35.1217 > 9.50358e-05 > 1 > ZINC03850585-2003 $$$$ ZINC03850658 3D Structure written by MMmdl. 47 52 0 0 1 0 999 V2000 2.0313 6.7162 -4.3539 C 0 0 0 0 0 0 1.2622 7.0007 -3.2094 C 0 0 0 0 0 0 1.5078 6.3047 -2.0112 C 0 0 0 0 0 0 2.5222 5.3287 -1.9654 C 0 0 0 0 0 0 3.3106 5.0189 -3.1137 C 0 0 0 0 0 0 3.0424 5.7343 -4.3048 C 0 0 0 0 0 0 4.2273 3.9873 -2.7333 C 0 0 0 0 0 0 4.0131 3.7121 -1.4106 C 0 0 0 0 0 0 2.9756 4.5080 -0.9381 N 0 0 0 0 0 0 2.4519 4.4654 0.4149 C 0 0 0 0 0 0 1.1104 3.7522 0.4778 C 0 0 0 0 0 0 0.9409 2.4865 -0.1462 C 0 0 0 0 0 0 -0.3017 1.8146 -0.0957 C 0 0 0 0 0 0 -1.3545 2.4378 0.5916 C 0 0 0 0 0 0 -1.1948 3.6651 1.2005 C 0 0 0 0 0 0 0.0279 4.3538 1.1647 C 0 0 0 0 0 0 -2.3603 4.0364 1.7881 O 0 0 0 0 0 0 -3.2705 2.9999 1.5226 C 0 0 0 0 0 0 -2.6252 1.9994 0.7771 O 0 0 0 0 0 0 5.2240 3.3823 -3.6380 C 0 0 0 0 0 0 5.6473 2.0970 -3.8252 C 0 0 0 0 0 0 5.0338 0.9232 -3.1838 C 0 0 0 0 0 0 4.0226 0.9332 -2.3775 N 0 0 0 0 0 0 5.6501 -0.2777 -3.5476 N 0 0 0 0 0 0 5.2566 -1.5165 -3.0539 C 0 0 0 0 0 0 5.9349 -2.5777 -3.4890 C 0 0 0 0 0 0 7.1970 -2.1372 -4.6113 S 0 0 0 0 0 0 6.7194 -0.3839 -4.4320 C 0 0 0 0 0 0 7.2697 0.6261 -5.0217 N 0 0 0 0 0 0 6.7841 1.9149 -4.7762 C 0 0 0 0 0 0 7.3180 2.8622 -5.3550 O 0 0 0 0 0 0 1.8413 7.2484 -5.2756 H 0 0 0 0 0 0 0.4827 7.7486 -3.2524 H 0 0 0 0 0 0 0.9162 6.5079 -1.1321 H 0 0 0 0 0 0 3.6219 5.5150 -5.1885 H 0 0 0 0 0 0 4.5041 2.9902 -0.7749 H 0 0 0 0 0 0 2.3635 5.4881 0.7839 H 0 0 0 0 0 0 3.1634 3.9525 1.0629 H 0 0 0 0 0 0 1.7656 2.0333 -0.6791 H 0 0 0 0 0 0 -0.4410 0.8569 -0.5738 H 0 0 0 0 0 0 0.1272 5.3140 1.6483 H 0 0 0 0 0 0 -3.6321 2.5806 2.4621 H 0 0 0 0 0 0 -4.1142 3.3920 0.9535 H 0 0 0 0 0 0 5.7368 4.1613 -4.1831 H 0 0 0 0 0 0 3.7599 0.0079 -2.0852 H 0 0 0 0 0 0 4.4377 -1.5625 -2.3532 H 0 0 0 0 0 0 5.7687 -3.6089 -3.2136 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC03850658 > 63.2246 > 8.49331e-05 > 1 > ZINC03850658-2004 $$$$ ZINC03850665 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -0.8768 11.1877 -7.0952 C 0 0 0 0 0 0 -2.0702 10.4416 -7.1464 C 0 0 0 0 0 0 -2.5029 9.7253 -6.0133 C 0 0 0 0 0 0 -1.7448 9.7555 -4.8238 C 0 0 0 0 0 0 -0.5465 10.4987 -4.7779 C 0 0 0 0 0 0 -0.1143 11.2148 -5.9114 C 0 0 0 0 0 0 -2.2093 8.9824 -3.6047 C 0 0 0 0 0 0 -1.5385 7.2999 -3.6543 S 0 0 0 0 0 0 -2.1325 6.5146 -2.1974 C 0 0 0 0 0 0 -2.9497 7.1744 -1.3284 N 0 0 0 0 0 0 -3.1086 6.1902 -0.4570 C 0 0 0 0 0 0 -2.4429 5.0671 -0.7543 N 0 0 0 0 0 0 -1.8122 5.2523 -1.9433 N 0 0 0 0 0 0 -2.4982 3.7988 -0.0296 C 0 0 2 0 0 0 -3.2404 3.1841 -0.5414 H 0 0 0 0 0 0 -2.9853 4.0689 1.4181 C 0 0 2 0 0 0 -2.1603 4.5390 1.9542 H 0 0 0 0 0 0 -3.3023 2.7955 2.2220 C 0 0 0 0 0 0 -2.4167 2.1192 2.7387 O 0 0 0 0 0 0 -4.7733 2.4415 2.4174 C 0 0 0 0 0 0 -5.5744 3.6522 2.9354 C 0 0 0 0 0 0 -5.2686 4.9196 2.1605 C 0 0 0 0 0 0 -4.1313 5.0978 1.4627 C 0 0 0 0 0 0 -3.9272 6.2160 0.6640 N 0 0 0 0 0 0 -1.1626 3.0631 -0.0416 C 0 0 0 0 0 0 0.0393 3.7036 0.3263 C 0 0 0 0 0 0 1.2259 2.9519 0.3405 C 0 0 0 0 0 0 1.1656 1.5906 0.0010 C 0 0 0 0 0 0 -0.0807 1.0378 -0.3377 C 0 0 0 0 0 0 -1.2216 1.7530 -0.3605 N 0 0 0 0 0 0 -0.5436 11.7346 -7.9653 H 0 0 0 0 0 0 -2.6518 10.4150 -8.0564 H 0 0 0 0 0 0 -3.4149 9.1480 -6.0612 H 0 0 0 0 0 0 0.0470 10.5168 -3.8753 H 0 0 0 0 0 0 0.8047 11.7816 -5.8738 H 0 0 0 0 0 0 -3.2985 8.9400 -3.5750 H 0 0 0 0 0 0 -1.8797 9.4794 -2.6917 H 0 0 0 0 0 0 -5.1683 2.1100 1.4572 H 0 0 0 0 0 0 -4.8579 1.6000 3.1055 H 0 0 0 0 0 0 -6.6402 3.4390 2.8504 H 0 0 0 0 0 0 -5.3699 3.8261 3.9927 H 0 0 0 0 0 0 -6.0392 5.6786 2.1662 H 0 0 0 0 0 0 -4.5390 7.0160 0.7397 H 0 0 0 0 0 0 0.0546 4.7509 0.5876 H 0 0 0 0 0 0 2.1655 3.4106 0.6113 H 0 0 0 0 0 0 2.0538 0.9773 0.0038 H 0 0 0 0 0 0 -0.1638 -0.0066 -0.5997 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 M END > ZINC03850665 > 14_R_12_25_16_15 > 16_S_18_23_14_17 > -27.8868 > 9.58083e-05 > 1 > 14_R_12_25_16_15 > 16_S_18_23_14_17 > 14_R_12_25_16_15 > 16_S_18_23_14_17 > ZINC03850665-2005 $$$$ ZINC03850667 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -4.1046 -1.4711 0.0606 C 0 0 0 0 0 0 -3.4266 -1.3001 -1.1619 C 0 0 0 0 0 0 -2.0906 -0.8538 -1.1706 C 0 0 0 0 0 0 -1.4271 -0.5799 0.0440 C 0 0 0 0 0 0 -2.1113 -0.7461 1.2666 C 0 0 0 0 0 0 -3.4474 -1.1924 1.2746 C 0 0 0 0 0 0 0.0103 -0.0970 0.0352 C 0 0 0 0 0 0 0.0477 1.7136 -0.0240 S 0 0 0 0 0 0 1.7517 2.1477 -0.0411 C 0 0 0 0 0 0 2.7201 1.1899 0.0157 N 0 0 0 0 0 0 3.7677 1.9990 -0.0130 C 0 0 0 0 0 0 3.4666 3.3008 -0.1004 N 0 0 0 0 0 0 2.1137 3.4237 -0.0797 N 0 0 0 0 0 0 4.4051 4.4209 -0.0624 C 0 0 1 0 0 0 4.4324 4.7644 0.9729 H 0 0 0 0 0 0 5.8150 3.9078 -0.4562 C 0 0 1 0 0 0 5.8044 3.7270 -1.5315 H 0 0 0 0 0 0 6.9402 4.9355 -0.2409 C 0 0 0 0 0 0 7.1446 5.8475 -1.0377 O 0 0 0 0 0 0 7.8464 4.7349 0.9697 C 0 0 0 0 0 0 8.3792 3.2900 1.0345 C 0 0 0 0 0 0 7.2855 2.2622 0.8157 C 0 0 0 0 0 0 6.1332 2.5400 0.1778 C 0 0 0 0 0 0 5.0980 1.6172 0.0960 N 0 0 0 0 0 0 3.9642 5.5798 -0.9500 C 0 0 0 0 0 0 3.6011 5.3833 -2.2990 C 0 0 0 0 0 0 3.2532 6.5029 -3.0726 C 0 0 0 0 0 0 3.2937 7.7735 -2.4759 C 0 0 0 0 0 0 3.6820 7.8707 -1.1294 C 0 0 0 0 0 0 4.0104 6.8018 -0.3789 N 0 0 0 0 0 0 -5.1303 -1.8107 0.0669 H 0 0 0 0 0 0 -3.9326 -1.5074 -2.0937 H 0 0 0 0 0 0 -1.5784 -0.7168 -2.1120 H 0 0 0 0 0 0 -1.6150 -0.5259 2.2007 H 0 0 0 0 0 0 -3.9693 -1.3169 2.2123 H 0 0 0 0 0 0 0.5413 -0.5008 -0.8275 H 0 0 0 0 0 0 0.5323 -0.4435 0.9277 H 0 0 0 0 0 0 7.2664 4.9641 1.8636 H 0 0 0 0 0 0 8.6699 5.4484 0.9314 H 0 0 0 0 0 0 8.8299 3.1182 2.0122 H 0 0 0 0 0 0 9.1639 3.1347 0.2928 H 0 0 0 0 0 0 7.4633 1.2813 1.2355 H 0 0 0 0 0 0 5.2561 0.6498 0.3390 H 0 0 0 0 0 0 3.5840 4.3947 -2.7325 H 0 0 0 0 0 0 2.9642 6.3895 -4.1071 H 0 0 0 0 0 0 3.0378 8.6593 -3.0371 H 0 0 0 0 0 0 3.7283 8.8326 -0.6406 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 M END > ZINC03850667 > 14_S_12_25_16_15 > 16_R_18_23_14_17 > -27.8868 > 9.62276e-05 > 1 > 14_S_12_25_16_15 > 16_R_18_23_14_17 > 14_S_12_25_16_15 > 16_R_18_23_14_17 > ZINC03850667-2006 $$$$ ZINC03850987 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 7.8217 1.2163 -0.1662 C 0 0 0 0 0 0 6.3182 1.0375 -0.2059 C 0 0 0 0 0 0 5.5575 1.6552 -1.2182 C 0 0 0 0 0 0 4.1593 1.4903 -1.2523 C 0 0 0 0 0 0 3.5010 0.7042 -0.2770 C 0 0 0 0 0 0 4.2726 0.0952 0.7394 C 0 0 0 0 0 0 5.6710 0.2593 0.7743 C 0 0 0 0 0 0 2.0868 0.5489 -0.3194 N 0 0 0 0 0 0 1.3114 -0.5354 0.0990 C 0 0 0 0 0 0 -0.0131 -0.1498 -0.1859 C 0 0 0 0 0 0 0.0751 1.1526 -0.7628 C 0 0 0 0 0 0 1.3204 1.5538 -0.8434 N 0 0 0 0 0 0 -0.9890 -1.0947 0.1531 C 0 0 0 0 0 0 -0.6372 -2.2673 0.7018 N 0 0 0 0 0 0 0.6539 -2.5023 0.9106 C 0 0 0 0 0 0 1.6923 -1.7172 0.6526 N 0 0 0 0 0 0 -2.7057 -0.8084 -0.1188 S 0 0 0 0 0 0 -3.5436 -2.3103 0.4842 C 0 0 0 0 0 0 -5.0295 -2.2217 0.3240 C 0 0 0 0 0 0 -5.6271 -1.1450 -0.2208 N 0 0 0 0 0 0 -5.1165 -0.3406 -0.5499 H 0 0 0 0 0 0 -6.9883 -1.3840 -0.2199 C 0 0 0 0 0 0 -8.1136 -0.6571 -0.6457 C 0 0 0 0 0 0 -9.3927 -1.2277 -0.4852 C 0 0 0 0 0 0 -9.5309 -2.5076 0.0941 C 0 0 0 0 0 0 -8.3924 -3.2275 0.5177 C 0 0 0 0 0 0 -7.1029 -2.6778 0.3677 C 0 0 0 0 0 0 -5.8607 -3.1903 0.7041 N 0 0 0 0 0 0 8.0809 2.0891 0.4334 H 0 0 0 0 0 0 8.3066 0.3427 0.2704 H 0 0 0 0 0 0 8.2242 1.3566 -1.1698 H 0 0 0 0 0 0 6.0404 2.2592 -1.9727 H 0 0 0 0 0 0 3.5923 1.9705 -2.0366 H 0 0 0 0 0 0 3.8011 -0.5007 1.5065 H 0 0 0 0 0 0 6.2423 -0.2149 1.5593 H 0 0 0 0 0 0 -0.7206 1.7921 -1.1183 H 0 0 0 0 0 0 0.8894 -3.4592 1.3528 H 0 0 0 0 0 0 -3.1766 -3.1788 -0.0635 H 0 0 0 0 0 0 -3.3066 -2.4631 1.5375 H 0 0 0 0 0 0 -8.0035 0.3209 -1.0879 H 0 0 0 0 0 0 -10.2719 -0.6849 -0.8062 H 0 0 0 0 0 0 -10.5147 -2.9402 0.2146 H 0 0 0 0 0 0 -8.4912 -4.2057 0.9610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 M END > ZINC03850987 > -103.494 > 0.000118296 > 1 > ZINC03850987-2007 $$$$ ZINC03850987 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 7.8603 1.2033 -0.1913 C 0 0 0 0 0 0 6.3547 1.0387 -0.2250 C 0 0 0 0 0 0 5.6020 1.6191 -1.2647 C 0 0 0 0 0 0 4.2027 1.4637 -1.2966 C 0 0 0 0 0 0 3.5356 0.7218 -0.2929 C 0 0 0 0 0 0 4.3001 0.1463 0.7484 C 0 0 0 0 0 0 5.6996 0.3012 0.7808 C 0 0 0 0 0 0 2.1200 0.5756 -0.3336 N 0 0 0 0 0 0 1.3338 -0.4807 0.1314 C 0 0 0 0 0 0 0.0119 -0.0997 -0.1777 C 0 0 0 0 0 0 0.1147 1.1743 -0.8147 C 0 0 0 0 0 0 1.3630 1.5599 -0.9073 N 0 0 0 0 0 0 -0.9693 -1.0215 0.2011 C 0 0 0 0 0 0 -0.6370 -2.1717 0.8061 N 0 0 0 0 0 0 0.6548 -2.4049 1.0324 C 0 0 0 0 0 0 1.6967 -1.6394 0.7420 N 0 0 0 0 0 0 -2.6892 -0.7493 -0.0868 S 0 0 0 0 0 0 -3.5124 -2.2293 0.5716 C 0 0 0 0 0 0 -4.9928 -2.1300 0.3880 C 0 0 0 0 0 0 -5.6656 -1.0879 -0.1785 N 0 0 0 0 0 0 -5.1947 -0.2633 -0.5355 H 0 0 0 0 0 0 -7.0324 -1.3491 -0.1769 C 0 0 0 0 0 0 -8.1153 -0.6059 -0.6361 C 0 0 0 0 0 0 -9.3929 -1.1846 -0.4725 C 0 0 0 0 0 0 -9.5555 -2.4519 0.1267 C 0 0 0 0 0 0 -8.4479 -3.1962 0.5887 C 0 0 0 0 0 0 -7.1942 -2.6155 0.4220 C 0 0 0 0 0 0 8.2317 1.1906 0.8339 H 0 0 0 0 0 0 8.3403 0.3930 -0.7405 H 0 0 0 0 0 0 8.1595 2.1492 -0.6439 H 0 0 0 0 0 0 6.0929 2.1868 -2.0422 H 0 0 0 0 0 0 3.6437 1.9173 -2.1021 H 0 0 0 0 0 0 3.8245 -0.4167 1.5372 H 0 0 0 0 0 0 6.2670 -0.1484 1.5831 H 0 0 0 0 0 0 -0.6697 1.8068 -1.2054 H 0 0 0 0 0 0 0.8840 -3.3410 1.5201 H 0 0 0 0 0 0 -3.1334 -3.1133 0.0566 H 0 0 0 0 0 0 -3.2765 -2.3334 1.6317 H 0 0 0 0 0 0 -8.0073 0.3665 -1.0975 H 0 0 0 0 0 0 -10.2699 -0.6466 -0.8134 H 0 0 0 0 0 0 -10.5543 -2.8593 0.2328 H 0 0 0 0 0 0 -8.5921 -4.1661 1.0455 H 0 0 0 0 0 0 -5.9170 -3.0634 0.7558 N 0 3 0 0 0 0 -5.6891 -3.9434 1.2030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 43 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03850987 > -72.5805 > 8.17963e-05 > 1 > ZINC03850987-2008 $$$$ ZINC03851052 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -7.5606 0.8804 0.1793 C 0 0 0 0 0 0 -6.3849 1.6761 0.5244 N 0 0 0 0 0 0 -6.6693 3.0833 0.7950 C 0 0 0 0 0 0 -5.1311 1.1548 0.5795 C 0 0 0 0 0 0 -4.8415 -0.1075 0.0096 C 0 0 0 0 0 0 -3.5416 -0.6464 0.0654 C 0 0 0 0 0 0 -2.4964 0.0650 0.6848 C 0 0 0 0 0 0 -2.7793 1.3161 1.2706 C 0 0 0 0 0 0 -4.0781 1.8567 1.2123 C 0 0 0 0 0 0 -1.1574 -0.5437 0.7492 C 0 0 0 0 0 0 0.0535 -0.0390 0.3910 C 0 0 0 0 0 0 0.2426 1.2512 -0.2848 C 0 0 0 0 0 0 -0.6507 2.0141 -0.6429 O 0 0 0 0 0 0 1.5021 1.6154 -0.5339 N 0 0 0 0 0 0 2.6402 0.9386 -0.2707 C 0 0 0 0 0 0 4.0746 1.6772 -0.7063 S 0 0 0 0 0 0 2.4766 -0.2917 0.3257 N 0 0 0 0 0 0 1.2646 -0.8369 0.6508 C 0 0 0 0 0 0 1.1933 -1.9628 1.1558 O 0 0 0 0 0 0 3.6340 -1.0849 0.6337 C 0 0 0 0 0 0 4.1170 -1.9861 -0.3442 C 0 0 0 0 0 0 5.2419 -2.7880 -0.0830 C 0 0 0 0 0 0 5.8944 -2.7014 1.1595 C 0 0 0 0 0 0 5.4239 -1.8131 2.1473 C 0 0 0 0 0 0 4.2888 -0.9974 1.8947 C 0 0 0 0 0 0 3.8427 -0.1161 2.9096 C 0 0 0 0 0 0 4.5111 -0.0484 4.1471 C 0 0 0 0 0 0 5.6342 -0.8603 4.3872 C 0 0 0 0 0 0 6.0895 -1.7409 3.3888 C 0 0 0 0 0 0 -7.5358 -0.0868 0.6832 H 0 0 0 0 0 0 -8.4883 1.3704 0.4773 H 0 0 0 0 0 0 -7.6016 0.7079 -0.8969 H 0 0 0 0 0 0 -5.9251 3.7267 0.3235 H 0 0 0 0 0 0 -7.6427 3.3864 0.4073 H 0 0 0 0 0 0 -6.6600 3.2747 1.8687 H 0 0 0 0 0 0 -5.6078 -0.6800 -0.4891 H 0 0 0 0 0 0 -3.3511 -1.6123 -0.3787 H 0 0 0 0 0 0 -2.0003 1.8743 1.7673 H 0 0 0 0 0 0 -4.2494 2.8165 1.6737 H 0 0 0 0 0 0 -1.1754 -1.5143 1.2264 H 0 0 0 0 0 0 1.6158 2.5087 -0.9878 H 0 0 0 0 0 0 3.6258 -2.0647 -1.3030 H 0 0 0 0 0 0 5.6051 -3.4711 -0.8368 H 0 0 0 0 0 0 6.7581 -3.3216 1.3507 H 0 0 0 0 0 0 2.9864 0.5208 2.7555 H 0 0 0 0 0 0 4.1622 0.6286 4.9133 H 0 0 0 0 0 0 6.1475 -0.8079 5.3364 H 0 0 0 0 0 0 6.9531 -2.3608 3.5811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03851052 > 4.75233 > 8.57521e-05 > 1 > ZINC03851052-2009 $$$$ ZINC03851057 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -6.2672 -1.7522 -5.1790 C 0 0 0 0 0 0 -5.4512 -1.9599 -4.0359 O 0 0 0 0 0 0 -5.7833 -2.9812 -3.1689 C 0 0 0 0 0 0 -6.9057 -3.8294 -3.3473 C 0 0 0 0 0 0 -7.1817 -4.8556 -2.4242 C 0 0 0 0 0 0 -6.3390 -5.0510 -1.3161 C 0 0 0 0 0 0 -5.2228 -4.2157 -1.1312 C 0 0 0 0 0 0 -4.9482 -3.1729 -2.0428 C 0 0 0 0 0 0 -3.7607 -2.3172 -1.8723 C 0 0 0 0 0 0 -3.4018 -1.5245 -0.8285 C 0 0 0 0 0 0 -4.2449 -1.2886 0.3502 C 0 0 0 0 0 0 -5.3598 -1.7662 0.5467 O 0 0 0 0 0 0 -3.7472 -0.4780 1.2863 N 0 0 0 0 0 0 -2.5707 0.1839 1.2854 C 0 0 0 0 0 0 -2.2332 1.1230 2.6262 S 0 0 0 0 0 0 -1.7862 0.0028 0.1683 N 0 0 0 0 0 0 -2.1141 -0.8113 -0.8816 C 0 0 0 0 0 0 -1.3430 -0.9489 -1.8378 O 0 0 0 0 0 0 -0.5334 0.6982 0.0671 C 0 0 0 0 0 0 0.6307 0.0745 0.5748 C 0 0 0 0 0 0 1.8790 0.7163 0.4916 C 0 0 0 0 0 0 1.9787 1.9863 -0.1033 C 0 0 0 0 0 0 0.8306 2.6199 -0.6198 C 0 0 0 0 0 0 -0.4359 1.9815 -0.5412 C 0 0 0 0 0 0 -1.5686 2.6457 -1.0718 C 0 0 0 0 0 0 -1.4436 3.9162 -1.6657 C 0 0 0 0 0 0 -0.1851 4.5402 -1.7377 C 0 0 0 0 0 0 0.9497 3.8927 -1.2157 C 0 0 0 0 0 0 -6.2778 -2.6299 -5.8265 H 0 0 0 0 0 0 -7.2895 -1.4960 -4.8977 H 0 0 0 0 0 0 -5.8675 -0.9205 -5.7590 H 0 0 0 0 0 0 -7.5735 -3.7145 -4.1866 H 0 0 0 0 0 0 -8.0404 -5.4951 -2.5684 H 0 0 0 0 0 0 -6.5477 -5.8399 -0.6079 H 0 0 0 0 0 0 -4.5787 -4.3748 -0.2793 H 0 0 0 0 0 0 -3.0773 -2.3994 -2.7064 H 0 0 0 0 0 0 -4.3327 -0.3348 2.0945 H 0 0 0 0 0 0 0.5699 -0.9013 1.0338 H 0 0 0 0 0 0 2.7617 0.2335 0.8846 H 0 0 0 0 0 0 2.9422 2.4714 -0.1625 H 0 0 0 0 0 0 -2.5472 2.1944 -1.0310 H 0 0 0 0 0 0 -2.3153 4.4131 -2.0663 H 0 0 0 0 0 0 -0.0894 5.5152 -2.1931 H 0 0 0 0 0 0 1.9126 4.3787 -1.2752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03851057 > 9.64182 > 0.000138978 > 1 > ZINC03851057-2010 $$$$ ZINC03851060 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.9470 0.9577 2.3214 C 0 0 0 0 0 0 0.7404 2.0669 1.4596 O 0 0 0 0 0 0 1.5755 2.2160 0.3705 C 0 0 0 0 0 0 2.6154 1.3072 0.0482 C 0 0 0 0 0 0 3.4259 1.5182 -1.0832 C 0 0 0 0 0 0 3.2052 2.6344 -1.9086 C 0 0 0 0 0 0 2.1752 3.5401 -1.5983 C 0 0 0 0 0 0 1.3681 3.3459 -0.4558 C 0 0 0 0 0 0 0.2664 4.2735 -0.1423 C 0 0 0 0 0 0 0.2781 5.6184 0.0545 C 0 0 0 0 0 0 -0.9986 6.2972 0.2815 C 0 0 0 0 0 0 -2.0948 5.7382 0.3052 O 0 0 0 0 0 0 -0.9564 7.6188 0.4557 N 0 0 0 0 0 0 0.1246 8.4269 0.4625 C 0 0 0 0 0 0 -0.1599 10.0605 0.6733 S 0 0 0 0 0 0 1.3392 7.7995 0.2948 N 0 0 0 0 0 0 1.4969 6.4520 0.1036 C 0 0 0 0 0 0 2.6282 5.9745 -0.0124 O 0 0 0 0 0 0 2.5425 8.5848 0.3199 C 0 0 0 0 0 0 3.0266 9.1200 -0.8971 C 0 0 0 0 0 0 4.2024 9.8906 -0.9209 C 0 0 0 0 0 0 4.9097 10.1318 0.2701 C 0 0 0 0 0 0 4.4458 9.6011 1.4905 C 0 0 0 0 0 0 3.2593 8.8209 1.5270 C 0 0 0 0 0 0 2.8232 8.3004 2.7698 C 0 0 0 0 0 0 3.5502 8.5523 3.9490 C 0 0 0 0 0 0 4.7228 9.3275 3.9024 C 0 0 0 0 0 0 5.1696 9.8505 2.6751 C 0 0 0 0 0 0 0.8099 0.0124 1.7947 H 0 0 0 0 0 0 1.9404 0.9819 2.7714 H 0 0 0 0 0 0 0.2183 0.9915 3.1312 H 0 0 0 0 0 0 2.8139 0.4369 0.6537 H 0 0 0 0 0 0 4.2177 0.8218 -1.3179 H 0 0 0 0 0 0 3.8261 2.7986 -2.7774 H 0 0 0 0 0 0 2.0130 4.3949 -2.2377 H 0 0 0 0 0 0 -0.6911 3.7709 -0.1272 H 0 0 0 0 0 0 -1.8463 8.0721 0.5940 H 0 0 0 0 0 0 2.4942 8.9431 -1.8199 H 0 0 0 0 0 0 4.5626 10.2977 -1.8543 H 0 0 0 0 0 0 5.8119 10.7254 0.2417 H 0 0 0 0 0 0 1.9285 7.7023 2.8381 H 0 0 0 0 0 0 3.2071 8.1497 4.8910 H 0 0 0 0 0 0 5.2805 9.5208 4.8073 H 0 0 0 0 0 0 6.0717 10.4442 2.6478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03851060 > 10.0672 > 7.05496e-05 > 1 > ZINC03851060-2011 $$$$ ZINC03851071 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 4.1650 -7.5256 -2.4655 C 0 0 0 0 0 0 5.2939 -6.6940 -2.6141 C 0 0 0 0 0 0 6.0202 -6.2837 -1.4776 C 0 0 0 0 0 0 5.6133 -6.6978 -0.1936 C 0 0 0 0 0 0 4.4921 -7.5371 -0.0461 C 0 0 0 0 0 0 3.7647 -7.9489 -1.1815 C 0 0 0 0 0 0 6.3426 -6.3037 0.9412 N 0 0 0 0 0 0 7.3035 -6.9763 1.6847 C 0 0 0 0 0 0 7.6676 -6.1007 2.6795 C 0 0 0 0 0 0 6.9363 -4.9214 2.5443 N 0 0 0 0 0 0 6.1537 -5.0934 1.4874 C 0 0 0 0 0 0 5.0030 -3.9060 0.8820 S 0 0 0 0 0 0 5.5932 -2.4560 1.8228 C 0 0 0 0 0 0 4.8281 -1.1662 1.5324 C 0 0 0 0 0 0 5.3708 -0.0837 1.7405 O 0 0 0 0 0 0 3.5800 -1.3158 1.0554 N 0 0 0 0 0 0 2.6158 -0.3385 0.6858 C 0 0 0 0 0 0 2.6811 1.0199 1.0797 C 0 0 0 0 0 0 1.6796 1.9249 0.6791 C 0 0 0 0 0 0 0.6012 1.4900 -0.1125 C 0 0 0 0 0 0 0.5107 0.1239 -0.4837 C 0 0 0 0 0 0 1.5206 -0.7748 -0.0903 C 0 0 0 0 0 0 -0.5450 -0.3463 -1.2321 O 0 0 0 0 0 0 -1.6664 0.5292 -1.2808 C 0 0 0 0 0 0 -1.1883 1.9617 -1.5648 C 0 0 0 0 0 0 -0.3529 2.4025 -0.5005 O 0 0 0 0 0 0 3.6070 -7.8405 -3.3374 H 0 0 0 0 0 0 5.6044 -6.3700 -3.5970 H 0 0 0 0 0 0 6.8869 -5.6480 -1.5781 H 0 0 0 0 0 0 4.1973 -7.8551 0.9425 H 0 0 0 0 0 0 2.9017 -8.5886 -1.0652 H 0 0 0 0 0 0 7.6461 -7.9782 1.4634 H 0 0 0 0 0 0 8.3889 -6.2242 3.4748 H 0 0 0 0 0 0 6.6494 -2.2969 1.6020 H 0 0 0 0 0 0 5.5196 -2.6629 2.8908 H 0 0 0 0 0 0 3.3352 -2.2803 0.8843 H 0 0 0 0 0 0 3.4881 1.3935 1.6917 H 0 0 0 0 0 0 1.7428 2.9611 0.9759 H 0 0 0 0 0 0 1.4401 -1.8084 -0.3916 H 0 0 0 0 0 0 -2.3439 0.1920 -2.0652 H 0 0 0 0 0 0 -2.2139 0.4830 -0.3382 H 0 0 0 0 0 0 -0.6429 2.0093 -2.5085 H 0 0 0 0 0 0 -2.0394 2.6375 -1.6485 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03851071 > -11.4236 > 0.000135322 > 1 > ZINC03851071-2012 $$$$ ZINC03851071 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.8909 -5.0571 -0.8169 C 0 0 0 0 0 0 2.8937 -5.8660 -1.3855 C 0 0 0 0 0 0 4.1707 -5.9283 -0.7939 C 0 0 0 0 0 0 4.4480 -5.1748 0.3680 C 0 0 0 0 0 0 3.4378 -4.3702 0.9390 C 0 0 0 0 0 0 2.1620 -4.3120 0.3462 C 0 0 0 0 0 0 5.7243 -5.2229 0.9720 N 0 0 0 0 0 0 5.9511 -5.5754 2.2820 C 0 0 0 0 0 0 7.3021 -5.4731 2.5052 C 0 0 0 0 0 0 6.9025 -4.9065 0.4039 C 0 0 0 0 0 0 7.1858 -4.3442 -1.2499 S 0 0 0 0 0 0 7.1639 -2.5241 -1.1662 C 0 0 0 0 0 0 6.0142 -2.0071 -0.3060 C 0 0 0 0 0 0 6.1008 -2.1318 0.9159 O 0 0 0 0 0 0 4.9372 -1.5342 -0.9532 N 0 0 0 0 0 0 3.6988 -1.1125 -0.4001 C 0 0 0 0 0 0 3.5752 -0.5673 0.9002 C 0 0 0 0 0 0 2.3132 -0.1787 1.3883 C 0 0 0 0 0 0 1.1659 -0.3186 0.5865 C 0 0 0 0 0 0 1.2823 -0.8665 -0.7163 C 0 0 0 0 0 0 2.5481 -1.2379 -1.2071 C 0 0 0 0 0 0 0.1800 -1.0445 -1.5205 O 0 0 0 0 0 0 -1.0690 -0.9634 -0.8404 C 0 0 0 0 0 0 -1.0662 0.2468 0.1069 C 0 0 0 0 0 0 -0.0514 0.0747 1.0905 O 0 0 0 0 0 0 0.9116 -5.0062 -1.2738 H 0 0 0 0 0 0 2.6795 -6.4393 -2.2770 H 0 0 0 0 0 0 4.9284 -6.5554 -1.2423 H 0 0 0 0 0 0 3.6375 -3.7727 1.8178 H 0 0 0 0 0 0 1.3931 -3.6834 0.7750 H 0 0 0 0 0 0 5.1431 -5.8606 2.9454 H 0 0 0 0 0 0 7.8885 -5.6533 3.3982 H 0 0 0 0 0 0 7.1130 -2.1133 -2.1753 H 0 0 0 0 0 0 8.1022 -2.1765 -0.7327 H 0 0 0 0 0 0 4.9681 -1.5739 -1.9612 H 0 0 0 0 0 0 4.4363 -0.4284 1.5372 H 0 0 0 0 0 0 2.2228 0.2418 2.3792 H 0 0 0 0 0 0 2.6131 -1.6495 -2.2035 H 0 0 0 0 0 0 -1.8667 -0.8668 -1.5772 H 0 0 0 0 0 0 -1.2496 -1.8866 -0.2880 H 0 0 0 0 0 0 -0.8955 1.1722 -0.4452 H 0 0 0 0 0 0 -2.0306 0.3418 0.6062 H 0 0 0 0 0 0 7.8575 -5.0608 1.3231 N 0 3 0 0 0 0 8.8399 -4.8744 1.1609 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 43 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03851071 > 27.2086 > 8.87289e-05 > 1 > ZINC03851071-2013 $$$$ ZINC03851098 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 4.4911 -7.3117 0.5968 C 0 0 0 0 0 0 3.4517 -7.9450 -0.1138 C 0 0 0 0 0 0 3.5069 -8.0207 -1.5193 C 0 0 0 0 0 0 4.5989 -7.4678 -2.2167 C 0 0 0 0 0 0 5.6381 -6.8341 -1.5062 C 0 0 0 0 0 0 5.5778 -6.7492 -0.1018 C 0 0 0 0 0 0 6.6222 -6.1299 0.6010 N 0 0 0 0 0 0 7.8732 -6.6018 0.9765 C 0 0 0 0 0 0 8.4672 -5.5569 1.6433 C 0 0 0 0 0 0 7.5938 -4.4703 1.6661 N 0 0 0 0 0 0 6.5010 -4.8637 1.0265 C 0 0 0 0 0 0 5.0801 -3.8622 0.7492 S 0 0 0 0 0 0 5.4338 -2.5552 1.9740 C 0 0 0 0 0 0 4.3590 -1.4738 2.0589 C 0 0 0 0 0 0 4.1914 -0.8716 3.1167 O 0 0 0 0 0 0 3.6543 -1.2560 0.9348 N 0 0 0 0 0 0 2.5996 -0.3378 0.6775 C 0 0 0 0 0 0 2.3128 0.7813 1.4959 C 0 0 0 0 0 0 1.2623 1.6568 1.1602 C 0 0 0 0 0 0 0.4916 1.4352 0.0046 C 0 0 0 0 0 0 0.7634 0.3087 -0.8135 C 0 0 0 0 0 0 1.8223 -0.5571 -0.4801 C 0 0 0 0 0 0 0.0170 0.0451 -1.9399 O 0 0 0 0 0 0 -1.2206 0.7460 -2.0011 C 0 0 0 0 0 0 -0.9929 2.2227 -1.6422 C 0 0 0 0 0 0 -0.5175 2.3183 -0.3044 O 0 0 0 0 0 0 2.5110 -8.6284 -2.2008 F 0 0 0 0 0 0 4.4620 -7.2474 1.6740 H 0 0 0 0 0 0 2.6132 -8.3726 0.4156 H 0 0 0 0 0 0 4.6367 -7.5317 -3.2941 H 0 0 0 0 0 0 6.4816 -6.4072 -2.0272 H 0 0 0 0 0 0 8.2353 -7.5977 0.7584 H 0 0 0 0 0 0 9.4440 -5.4999 2.1025 H 0 0 0 0 0 0 6.3820 -2.0754 1.7298 H 0 0 0 0 0 0 5.5536 -3.0138 2.9564 H 0 0 0 0 0 0 3.8856 -1.8972 0.1904 H 0 0 0 0 0 0 2.8902 0.9976 2.3821 H 0 0 0 0 0 0 1.0537 2.5103 1.7878 H 0 0 0 0 0 0 2.0207 -1.4028 -1.1212 H 0 0 0 0 0 0 -1.6270 0.6578 -3.0088 H 0 0 0 0 0 0 -1.9401 0.2881 -1.3207 H 0 0 0 0 0 0 -0.2758 2.6819 -2.3242 H 0 0 0 0 0 0 -1.9242 2.7828 -1.7268 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03851098 > -25.8906 > 0.000117712 > 1 > ZINC03851098-2014 $$$$ ZINC03851098 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.4880 -4.3226 1.0842 C 0 0 0 0 0 0 2.1823 -4.1958 0.5709 C 0 0 0 0 0 0 1.8303 -4.8402 -0.6290 C 0 0 0 0 0 0 2.7829 -5.6176 -1.3144 C 0 0 0 0 0 0 4.0901 -5.7503 -0.8036 C 0 0 0 0 0 0 4.4492 -5.0969 0.3967 C 0 0 0 0 0 0 5.7556 -5.2177 0.9263 N 0 0 0 0 0 0 6.0365 -5.6419 2.2048 C 0 0 0 0 0 0 7.3999 -5.5996 2.3612 C 0 0 0 0 0 0 6.9162 -4.9159 0.3129 C 0 0 0 0 0 0 7.1452 -4.2908 -1.3269 S 0 0 0 0 0 0 7.1782 -2.4766 -1.1638 C 0 0 0 0 0 0 6.0267 -1.9737 -0.2994 C 0 0 0 0 0 0 6.0937 -2.1491 0.9174 O 0 0 0 0 0 0 4.9670 -1.4589 -0.9430 N 0 0 0 0 0 0 3.7098 -1.0908 -0.3960 C 0 0 0 0 0 0 3.5471 -0.6209 0.9291 C 0 0 0 0 0 0 2.2646 -0.3006 1.4138 C 0 0 0 0 0 0 1.1361 -0.4345 0.5844 C 0 0 0 0 0 0 1.2943 -0.8990 -0.7460 C 0 0 0 0 0 0 2.5794 -1.2015 -1.2327 C 0 0 0 0 0 0 0.2138 -1.0665 -1.5800 O 0 0 0 0 0 0 -1.0439 -1.1020 -0.9133 C 0 0 0 0 0 0 -1.1177 0.0478 0.1042 C 0 0 0 0 0 0 -0.1038 -0.1213 1.0901 O 0 0 0 0 0 0 0.5795 -4.7110 -1.1243 F 0 0 0 0 0 0 3.7471 -3.7984 1.9935 H 0 0 0 0 0 0 1.4486 -3.5908 1.0854 H 0 0 0 0 0 0 2.5015 -6.1116 -2.2337 H 0 0 0 0 0 0 4.8056 -6.3544 -1.3432 H 0 0 0 0 0 0 5.2553 -5.9317 2.8977 H 0 0 0 0 0 0 8.0239 -5.8457 3.2122 H 0 0 0 0 0 0 7.1527 -2.0198 -2.1539 H 0 0 0 0 0 0 8.1184 -2.1747 -0.7011 H 0 0 0 0 0 0 5.0208 -1.4405 -1.9508 H 0 0 0 0 0 0 4.3926 -0.4934 1.5890 H 0 0 0 0 0 0 2.1426 0.0588 2.4252 H 0 0 0 0 0 0 2.6732 -1.5532 -2.2495 H 0 0 0 0 0 0 -1.8391 -1.0073 -1.6530 H 0 0 0 0 0 0 -1.1742 -2.0666 -0.4203 H 0 0 0 0 0 0 -0.9957 1.0122 -0.3911 H 0 0 0 0 0 0 -2.0906 0.0585 0.5958 H 0 0 0 0 0 0 7.9098 -5.1502 1.1725 N 0 3 0 0 0 0 8.8899 -4.9965 0.9666 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 43 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03851098 > 25.174 > 0.000102937 > 1 > ZINC03851098-2015 $$$$ ZINC03851283 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.1678 11.2857 0.8827 C 0 0 0 0 0 0 1.6765 10.1080 1.5691 N 0 0 0 0 0 0 1.6648 8.8213 1.0422 C 0 0 0 0 0 0 1.1254 7.9634 1.9643 C 0 0 0 0 0 0 0.7909 8.7301 3.1261 C 0 0 0 0 0 0 1.1452 10.0847 2.8533 C 0 0 0 0 0 0 0.9403 11.1054 3.8008 C 0 0 0 0 0 0 0.3737 10.7927 5.0506 C 0 0 0 0 0 0 0.0161 9.4625 5.3435 C 0 0 0 0 0 0 0.2229 8.4440 4.3901 C 0 0 0 0 0 0 0.9182 6.5073 1.8444 C 0 0 0 0 0 0 0.5251 5.7339 0.7949 C 0 0 0 0 0 0 0.0422 6.2620 -0.5028 C 0 0 0 0 0 0 -0.1758 7.4553 -0.6961 O 0 0 0 0 0 0 -0.1837 5.3796 -1.5494 N 0 0 0 0 0 0 -0.0807 4.1106 -1.3390 C 0 0 0 0 0 0 0.2371 3.5013 -0.1174 N 0 0 0 0 0 0 0.5354 4.2654 0.9668 C 0 0 0 0 0 0 0.8035 3.7377 2.0535 O 0 0 0 0 0 0 0.3476 2.0830 -0.0097 C 0 0 0 0 0 0 -0.7283 1.3317 0.5142 C 0 0 0 0 0 0 -0.6247 -0.0667 0.6208 C 0 0 0 0 0 0 0.5526 -0.7153 0.2058 C 0 0 0 0 0 0 1.6283 0.0310 -0.3135 C 0 0 0 0 0 0 1.5384 1.4410 -0.4258 C 0 0 0 0 0 0 2.5449 2.2396 -0.9290 O 0 0 0 0 0 0 3.7809 1.6281 -1.2660 C 0 0 0 0 0 0 -0.4284 3.0237 -2.7595 S 0 0 0 0 0 0 1.3696 12.0247 0.8068 H 0 0 0 0 0 0 2.9997 11.7151 1.4416 H 0 0 0 0 0 0 2.5086 11.0295 -0.1208 H 0 0 0 0 0 0 2.0419 8.6208 0.0496 H 0 0 0 0 0 0 1.2177 12.1213 3.5667 H 0 0 0 0 0 0 0.2130 11.5706 5.7842 H 0 0 0 0 0 0 -0.4196 9.2214 6.3033 H 0 0 0 0 0 0 -0.0556 7.4269 4.6213 H 0 0 0 0 0 0 1.2240 5.9947 2.7466 H 0 0 0 0 0 0 -1.6310 1.8265 0.8421 H 0 0 0 0 0 0 -1.4460 -0.6407 1.0252 H 0 0 0 0 0 0 0.6334 -1.7894 0.2897 H 0 0 0 0 0 0 2.5132 -0.5051 -0.6190 H 0 0 0 0 0 0 4.4803 2.3933 -1.6023 H 0 0 0 0 0 0 4.2274 1.1295 -0.4046 H 0 0 0 0 0 0 3.6615 0.9108 -2.0790 H 0 0 0 0 0 0 -0.6730 4.0023 -3.6342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03851283 > 41.0592 > 0.000109838 > 1 > ZINC03851283-2016 $$$$ ZINC03851389 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.4313 -5.3144 4.4370 C 0 0 0 0 0 0 2.0401 -4.0355 4.5380 O 0 0 0 0 0 0 1.2220 -2.9280 4.5742 C 0 0 0 0 0 0 1.8488 -1.6780 4.7456 C 0 0 0 0 0 0 1.0926 -0.4916 4.7917 C 0 0 0 0 0 0 -0.3099 -0.5396 4.6528 C 0 0 0 0 0 0 -0.9466 -1.7867 4.4954 C 0 0 0 0 0 0 -0.1892 -2.9733 4.4520 C 0 0 0 0 0 0 -1.0687 0.6346 4.6828 N 0 0 0 0 0 0 -1.2169 1.3349 3.6033 C 0 0 0 0 0 0 -0.6239 0.9081 2.4094 N 0 0 0 0 0 0 -0.0819 0.0541 2.4080 H 0 0 0 0 0 0 -0.7697 1.6440 1.2388 C 0 0 0 0 0 0 -1.4908 2.7880 1.2361 C 0 0 0 0 0 0 -2.1006 3.1952 2.5270 C 0 0 0 0 0 0 -1.9701 2.5211 3.6108 N 0 0 0 0 0 0 -1.6570 3.5876 0.0029 C 0 0 0 0 0 0 -2.3813 4.5792 -0.0768 O 0 0 0 0 0 0 -0.8536 3.1639 -1.2289 C 0 0 0 0 0 0 -0.6777 1.6343 -1.3039 C 0 0 2 0 0 0 -1.6791 1.2121 -1.4100 H 0 0 0 0 0 0 -0.0930 1.0629 0.0054 C 0 0 0 0 0 0 0.1114 1.2187 -2.5065 C 0 0 0 0 0 0 -0.3081 0.4222 -3.5422 C 0 0 0 0 0 0 0.6933 0.2174 -4.5360 C 0 0 0 0 0 0 1.8669 0.8612 -4.2460 C 0 0 0 0 0 0 1.7650 1.7344 -2.7436 S 0 0 0 0 0 0 0.7623 -5.5052 5.2773 H 0 0 0 0 0 0 0.8785 -5.4198 3.5026 H 0 0 0 0 0 0 2.2042 -6.0827 4.4506 H 0 0 0 0 0 0 2.9227 -1.6318 4.8512 H 0 0 0 0 0 0 1.5904 0.4568 4.9353 H 0 0 0 0 0 0 -2.0227 -1.8335 4.4077 H 0 0 0 0 0 0 -0.7172 -3.9059 4.3279 H 0 0 0 0 0 0 -2.6798 4.1222 2.5036 H 0 0 0 0 0 0 0.1168 3.6583 -1.1882 H 0 0 0 0 0 0 -1.3585 3.5289 -2.1237 H 0 0 0 0 0 0 -0.1608 -0.0262 0.0060 H 0 0 0 0 0 0 0.9672 1.3110 0.0738 H 0 0 0 0 0 0 -1.2915 -0.0183 -3.6233 H 0 0 0 0 0 0 0.5185 -0.3859 -5.4155 H 0 0 0 0 0 0 2.7831 0.8791 -4.8194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC03851389 > 20_S_23_19_22_21 > 1.31731 > 9.06475e-05 > 1 > 20_S_23_19_22_21 > 20_S_23_19_22_21 > ZINC03851389-2017 $$$$ ZINC03851392 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -4.2489 0.5577 -8.6739 C 0 0 0 0 0 0 -3.7488 -0.6595 -8.1402 O 0 0 0 0 0 0 -4.3020 -1.1311 -6.9703 C 0 0 0 0 0 0 -3.8350 -2.3745 -6.5004 C 0 0 0 0 0 0 -4.3409 -2.9331 -5.3116 C 0 0 0 0 0 0 -5.3188 -2.2441 -4.5652 C 0 0 0 0 0 0 -5.8023 -1.0066 -5.0351 C 0 0 0 0 0 0 -5.2971 -0.4498 -6.2259 C 0 0 0 0 0 0 -5.8162 -2.7845 -3.3752 N 0 0 0 0 0 0 -5.1815 -2.5885 -2.2633 C 0 0 0 0 0 0 -4.0051 -1.8300 -2.2573 N 0 0 0 0 0 0 -3.6639 -1.4458 -3.1285 H 0 0 0 0 0 0 -3.3065 -1.6083 -1.0759 C 0 0 0 0 0 0 -3.7568 -2.1222 0.0912 C 0 0 0 0 0 0 -5.0093 -2.9171 0.0307 C 0 0 0 0 0 0 -5.6584 -3.1266 -1.0560 N 0 0 0 0 0 0 -3.0311 -1.8966 1.3601 C 0 0 0 0 0 0 -3.3439 -2.4196 2.4291 O 0 0 0 0 0 0 -1.8436 -0.9314 1.3343 C 0 0 0 0 0 0 -1.0831 -0.9886 -0.0053 C 0 0 1 0 0 0 -0.6793 -1.9996 -0.0894 H 0 0 0 0 0 0 -2.0304 -0.7891 -1.2076 C 0 0 0 0 0 0 0.0761 -0.0414 -0.0334 C 0 0 0 0 0 0 1.4036 -0.3556 -0.1817 C 0 0 0 0 0 0 2.2572 0.7860 -0.1663 C 0 0 0 0 0 0 1.5696 1.9596 -0.0063 C 0 0 0 0 0 0 -0.1440 1.6854 0.1295 S 0 0 0 0 0 0 -3.7341 0.7788 -9.6088 H 0 0 0 0 0 0 -5.3153 0.4887 -8.8935 H 0 0 0 0 0 0 -4.0722 1.3929 -7.9950 H 0 0 0 0 0 0 -3.0849 -2.9085 -7.0651 H 0 0 0 0 0 0 -3.9784 -3.8932 -4.9729 H 0 0 0 0 0 0 -6.5656 -0.4815 -4.4788 H 0 0 0 0 0 0 -5.6937 0.5005 -6.5477 H 0 0 0 0 0 0 -5.3567 -3.3233 0.9844 H 0 0 0 0 0 0 -1.1724 -1.1739 2.1586 H 0 0 0 0 0 0 -2.2198 0.0750 1.5171 H 0 0 0 0 0 0 -2.3266 0.2589 -1.2724 H 0 0 0 0 0 0 -1.5143 -1.0274 -2.1390 H 0 0 0 0 0 0 1.7917 -1.3573 -0.2995 H 0 0 0 0 0 0 3.3300 0.7056 -0.2712 H 0 0 0 0 0 0 1.9606 2.9662 0.0417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC03851392 > 20_R_23_19_22_21 > 1.30027 > 0.000100179 > 1 > 20_R_23_19_22_21 > 20_R_23_19_22_21 > ZINC03851392-2018 $$$$ ZINC03851456 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.1128 10.5175 -1.2057 C 0 0 0 0 0 0 2.1944 9.8697 0.0552 O 0 0 0 0 0 0 2.2682 8.4943 0.0759 C 0 0 0 0 0 0 2.3606 7.8800 1.3398 C 0 0 0 0 0 0 2.4404 6.4795 1.4593 C 0 0 0 0 0 0 2.4289 5.6661 0.3075 C 0 0 0 0 0 0 2.3354 6.2741 -0.9627 C 0 0 0 0 0 0 2.2560 7.6756 -1.0801 C 0 0 0 0 0 0 2.5124 4.1523 0.4417 C 0 0 1 0 0 0 2.6556 3.9261 1.5004 H 0 0 0 0 0 0 1.1992 3.4693 0.0041 C 0 0 0 0 0 0 1.3405 1.9553 -0.0707 C 0 0 0 0 0 0 2.5284 1.3117 -0.1477 C 0 0 0 0 0 0 2.4816 -0.1717 -0.1887 C 0 0 0 0 0 0 1.3879 -0.8408 -0.1564 N 0 0 0 0 0 0 0.1600 -0.1547 -0.0757 C 0 0 0 0 0 0 -1.0144 -0.6919 -0.0277 N 0 0 0 0 0 0 -1.1327 -2.0836 -0.0775 C 0 0 0 0 0 0 -0.8760 -2.8013 -1.2684 C 0 0 0 0 0 0 -1.0283 -4.2012 -1.3010 C 0 0 0 0 0 0 -1.4491 -4.8905 -0.1488 C 0 0 0 0 0 0 -1.7214 -4.1805 1.0351 C 0 0 0 0 0 0 -1.5688 -2.7806 1.0689 C 0 0 0 0 0 0 -1.5964 -6.2357 -0.1806 F 0 0 0 0 0 0 0.1498 1.2359 -0.0346 N 0 0 0 0 0 0 -0.7326 1.7231 0.0282 H 0 0 0 0 0 0 3.8061 2.0566 -0.1902 C 0 0 0 0 0 0 4.9122 1.5187 -0.1669 O 0 0 0 0 0 0 3.7339 3.5809 -0.3053 C 0 0 0 0 0 0 2.0673 11.5958 -1.0537 H 0 0 0 0 0 0 2.9902 10.3080 -1.8191 H 0 0 0 0 0 0 1.2131 10.2230 -1.7476 H 0 0 0 0 0 0 2.3709 8.4948 2.2280 H 0 0 0 0 0 0 2.5106 6.0395 2.4436 H 0 0 0 0 0 0 2.3230 5.6710 -1.8585 H 0 0 0 0 0 0 2.1863 8.0988 -2.0702 H 0 0 0 0 0 0 0.3870 3.7484 0.6774 H 0 0 0 0 0 0 0.9152 3.8160 -0.9905 H 0 0 0 0 0 0 3.4508 -0.6738 -0.2506 H 0 0 0 0 0 0 -0.5544 -2.2782 -2.1567 H 0 0 0 0 0 0 -0.8242 -4.7488 -2.2084 H 0 0 0 0 0 0 -2.0487 -4.7127 1.9152 H 0 0 0 0 0 0 -1.7829 -2.2410 1.9796 H 0 0 0 0 0 0 4.6534 4.0110 0.0930 H 0 0 0 0 0 0 3.6957 3.8372 -1.3635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03851456 > 9_S_6_29_11_10 > 6.82109 > 0.000108782 > 1 > 9_S_6_29_11_10 > 9_S_6_29_11_10 > ZINC03851456-2019 $$$$ ZINC03851458 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.4369 4.3124 0.0556 C 0 0 0 0 0 0 1.2284 3.5780 0.1830 O 0 0 0 0 0 0 1.2921 2.2038 0.1109 C 0 0 0 0 0 0 0.0765 1.5024 0.2282 C 0 0 0 0 0 0 0.0438 0.0963 0.1666 C 0 0 0 0 0 0 1.2357 -0.6351 -0.0147 C 0 0 0 0 0 0 2.4582 0.0605 -0.1319 C 0 0 0 0 0 0 2.4887 1.4674 -0.0703 C 0 0 0 0 0 0 1.1959 -2.1552 -0.0779 C 0 0 2 0 0 0 0.1465 -2.4558 -0.0447 H 0 0 0 0 0 0 1.8907 -2.7935 1.1438 C 0 0 0 0 0 0 2.0488 -4.2998 0.9888 C 0 0 0 0 0 0 1.9740 -4.9479 -0.1968 C 0 0 0 0 0 0 2.1288 -6.4241 -0.1607 C 0 0 0 0 0 0 2.3261 -7.0830 0.9218 N 0 0 0 0 0 0 2.4033 -6.3922 2.1472 C 0 0 0 0 0 0 2.6044 -6.9183 3.3103 N 0 0 0 0 0 0 2.7454 -8.3045 3.4200 C 0 0 0 0 0 0 1.6452 -9.1731 3.2338 C 0 0 0 0 0 0 1.8069 -10.5650 3.3765 C 0 0 0 0 0 0 3.0643 -11.0963 3.7174 C 0 0 0 0 0 0 4.1595 -10.2364 3.9197 C 0 0 0 0 0 0 3.9990 -8.8442 3.7766 C 0 0 0 0 0 0 3.2194 -12.4339 3.8555 F 0 0 0 0 0 0 2.2624 -5.0082 2.1674 N 0 0 0 0 0 0 2.3150 -4.5178 3.0486 H 0 0 0 0 0 0 1.7504 -4.2144 -1.4621 C 0 0 0 0 0 0 1.5789 -4.7635 -2.5495 O 0 0 0 0 0 0 1.7694 -2.6853 -1.4071 C 0 0 0 0 0 0 3.1396 4.0650 0.8524 H 0 0 0 0 0 0 2.9096 4.1375 -0.9118 H 0 0 0 0 0 0 2.2194 5.3780 0.1278 H 0 0 0 0 0 0 -0.8420 2.0540 0.3666 H 0 0 0 0 0 0 -0.9052 -0.4116 0.2596 H 0 0 0 0 0 0 3.3836 -0.4789 -0.2694 H 0 0 0 0 0 0 3.4445 1.9589 -0.1648 H 0 0 0 0 0 0 2.8914 -2.3750 1.2609 H 0 0 0 0 0 0 1.3421 -2.5549 2.0564 H 0 0 0 0 0 0 2.0651 -6.9299 -1.1279 H 0 0 0 0 0 0 0.6770 -8.7718 2.9737 H 0 0 0 0 0 0 0.9682 -11.2275 3.2261 H 0 0 0 0 0 0 5.1212 -10.6478 4.1861 H 0 0 0 0 0 0 4.8426 -8.1893 3.9369 H 0 0 0 0 0 0 1.1962 -2.2925 -2.2474 H 0 0 0 0 0 0 2.7990 -2.3562 -1.5435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03851458 > 9_R_6_29_11_10 > 6.81423 > 0.000122275 > 1 > 9_R_6_29_11_10 > 9_R_6_29_11_10 > ZINC03851458-2020 $$$$ ZINC03851512 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.3672 3.1542 -2.4486 C 0 0 0 0 0 0 0.6465 2.7878 -1.1676 C 0 0 0 0 0 0 1.2169 3.1075 0.0815 C 0 0 0 0 0 0 0.5387 2.7796 1.2711 C 0 0 0 0 0 0 -0.7056 2.1231 1.2161 C 0 0 0 0 0 0 -1.2738 1.7831 -0.0292 C 0 0 0 0 0 0 -0.5991 2.1289 -1.2199 C 0 0 0 0 0 0 -2.4991 1.1100 -0.0806 N 0 0 0 0 0 0 -2.5168 -0.1832 -0.1490 C 0 0 0 0 0 0 -1.3111 -0.8938 -0.1662 N 0 0 0 0 0 0 -0.4424 -0.3762 -0.1231 H 0 0 0 0 0 0 -1.3028 -2.2820 -0.2375 C 0 0 0 0 0 0 -2.4661 -2.9702 -0.2918 C 0 0 0 0 0 0 -3.7165 -2.1696 -0.2700 C 0 0 0 0 0 0 -3.7309 -0.8884 -0.2046 N 0 0 0 0 0 0 -2.4817 -4.4474 -0.3707 C 0 0 0 0 0 0 -3.5078 -5.1244 -0.3246 O 0 0 0 0 0 0 -1.1401 -5.1609 -0.5534 C 0 0 0 0 0 0 0.0020 -4.4241 0.1744 C 0 0 2 0 0 0 -0.2292 -4.4589 1.2411 H 0 0 0 0 0 0 0.0723 -2.9351 -0.2265 C 0 0 0 0 0 0 1.3394 -5.1236 -0.0252 C 0 0 0 0 0 0 1.8663 -5.3137 -1.3226 C 0 0 0 0 0 0 3.1057 -5.9601 -1.4981 C 0 0 0 0 0 0 3.8262 -6.4199 -0.3806 C 0 0 0 0 0 0 3.3072 -6.2334 0.9138 C 0 0 0 0 0 0 2.0680 -5.5872 1.0922 C 0 0 0 0 0 0 5.0169 -7.0399 -0.5505 F 0 0 0 0 0 0 2.0498 2.3558 -2.7399 H 0 0 0 0 0 0 0.6587 3.3154 -3.2617 H 0 0 0 0 0 0 1.9437 4.0710 -2.3211 H 0 0 0 0 0 0 2.1694 3.6156 0.1326 H 0 0 0 0 0 0 0.9693 3.0377 2.2276 H 0 0 0 0 0 0 -1.2262 1.8787 2.1312 H 0 0 0 0 0 0 -1.0447 1.8855 -2.1742 H 0 0 0 0 0 0 -4.6456 -2.7442 -0.3146 H 0 0 0 0 0 0 -1.2278 -6.1817 -0.1802 H 0 0 0 0 0 0 -0.9383 -5.2294 -1.6218 H 0 0 0 0 0 0 0.4809 -2.8402 -1.2335 H 0 0 0 0 0 0 0.7490 -2.3959 0.4385 H 0 0 0 0 0 0 1.3268 -4.9658 -2.1912 H 0 0 0 0 0 0 3.5090 -6.1061 -2.4893 H 0 0 0 0 0 0 3.8645 -6.5885 1.7680 H 0 0 0 0 0 0 1.6846 -5.4523 2.0934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03851512 > 19_S_22_18_21_20 > 8.91007 > 6.67791e-05 > 1 > 19_S_22_18_21_20 > 19_S_22_18_21_20 > ZINC03851512-2021 $$$$ ZINC03851515 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.1414 4.2544 2.5449 C 0 0 0 0 0 0 -0.1006 3.4800 1.2438 C 0 0 0 0 0 0 -0.1307 4.1647 0.0116 C 0 0 0 0 0 0 -0.0719 3.4445 -1.1970 C 0 0 0 0 0 0 0.0096 2.0391 -1.1778 C 0 0 0 0 0 0 0.0257 1.3462 0.0506 C 0 0 0 0 0 0 -0.0157 2.0726 1.2602 C 0 0 0 0 0 0 0.0856 -0.0514 0.0666 N 0 0 0 0 0 0 -1.0102 -0.7384 0.1330 C 0 0 0 0 0 0 -2.2424 -0.0765 0.1820 N 0 0 0 0 0 0 -2.2503 0.9356 0.1677 H 0 0 0 0 0 0 -3.4329 -0.7905 0.2540 C 0 0 0 0 0 0 -3.4179 -2.1429 0.2763 C 0 0 0 0 0 0 -2.0856 -2.7964 0.2220 C 0 0 0 0 0 0 -0.9835 -2.1432 0.1559 N 0 0 0 0 0 0 -4.6722 -2.9238 0.3499 C 0 0 0 0 0 0 -4.7106 -4.1475 0.4709 O 0 0 0 0 0 0 -5.9916 -2.1567 0.2350 C 0 0 0 0 0 0 -5.8965 -0.7588 0.8783 C 0 0 1 0 0 0 -5.7143 -0.9134 1.9439 H 0 0 0 0 0 0 -4.7017 0.0475 0.3259 C 0 0 0 0 0 0 -7.2034 0.0108 0.7464 C 0 0 0 0 0 0 -7.7488 0.2912 -0.5268 C 0 0 0 0 0 0 -8.9577 1.0058 -0.6399 C 0 0 0 0 0 0 -9.6287 1.4446 0.5162 C 0 0 0 0 0 0 -9.0908 1.1689 1.7867 C 0 0 0 0 0 0 -7.8819 0.4546 1.9027 C 0 0 0 0 0 0 -10.7894 2.1316 0.4062 F 0 0 0 0 0 0 0.8696 4.5227 2.8525 H 0 0 0 0 0 0 -0.7222 5.1707 2.4356 H 0 0 0 0 0 0 -0.5949 3.6607 3.3392 H 0 0 0 0 0 0 -0.1855 5.2438 -0.0120 H 0 0 0 0 0 0 -0.0816 3.9703 -2.1405 H 0 0 0 0 0 0 0.0610 1.4902 -2.1074 H 0 0 0 0 0 0 0.0198 1.5421 2.2013 H 0 0 0 0 0 0 -2.0950 -3.8895 0.2410 H 0 0 0 0 0 0 -6.7820 -2.7376 0.7113 H 0 0 0 0 0 0 -6.2458 -2.0805 -0.8217 H 0 0 0 0 0 0 -4.5382 0.9424 0.9287 H 0 0 0 0 0 0 -4.9196 0.3877 -0.6874 H 0 0 0 0 0 0 -7.2460 -0.0374 -1.4245 H 0 0 0 0 0 0 -9.3753 1.2203 -1.6125 H 0 0 0 0 0 0 -9.6103 1.5080 2.6706 H 0 0 0 0 0 0 -7.4833 0.2517 2.8863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03851515 > 19_R_22_18_21_20 > 8.89916 > 0.000146199 > 1 > 19_R_22_18_21_20 > 19_R_22_18_21_20 > ZINC03851515-2022 $$$$ ZINC03851519 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.7167 -4.6359 5.3896 C 0 0 0 0 0 0 -3.7567 -3.9267 4.0520 C 0 0 0 0 0 0 -4.4091 -4.5219 2.9529 C 0 0 0 0 0 0 -4.4429 -3.8630 1.7087 C 0 0 0 0 0 0 -3.8225 -2.6058 1.5558 C 0 0 0 0 0 0 -3.1694 -2.0118 2.6558 C 0 0 0 0 0 0 -3.1358 -2.6702 3.8996 C 0 0 0 0 0 0 -3.8614 -1.8890 0.2175 C 0 0 0 0 0 0 -4.9181 -0.8779 0.1164 N 0 0 0 0 0 0 -6.2083 -1.3361 -0.0643 C 0 0 0 0 0 0 -7.1800 -0.6256 0.5005 C 0 0 0 0 0 0 -6.5562 0.7634 1.3511 S 0 0 0 0 0 0 -4.8716 0.3836 0.7460 C 0 0 0 0 0 0 -3.8812 1.2050 0.9299 N 0 0 0 0 0 0 -2.7095 1.1147 0.1961 C 0 0 0 0 0 0 -2.6146 0.7039 -0.9634 O 0 0 0 0 0 0 -1.5453 1.5370 0.9672 C 0 0 0 0 0 0 -0.4914 0.6925 1.0285 C 0 0 0 0 0 0 0.6984 0.9934 1.8151 C 0 0 0 0 0 0 1.6738 0.2545 1.8916 O 0 0 0 0 0 0 0.6762 2.1596 2.4829 N 0 0 0 0 0 0 1.4923 2.3692 3.0338 H 0 0 0 0 0 0 -0.3664 3.1176 2.4375 C 0 0 0 0 0 0 -1.5207 2.8528 1.6644 C 0 0 0 0 0 0 -2.5176 3.8561 1.5750 C 0 0 0 0 0 0 -2.3797 5.0694 2.2772 C 0 0 0 0 0 0 -1.2385 5.3047 3.0660 C 0 0 0 0 0 0 -0.2267 4.3301 3.1426 C 0 0 0 0 0 0 -2.8218 -5.2546 5.4597 H 0 0 0 0 0 0 -3.7035 -3.9177 6.2099 H 0 0 0 0 0 0 -4.5895 -5.2766 5.5183 H 0 0 0 0 0 0 -4.8853 -5.4859 3.0594 H 0 0 0 0 0 0 -4.9472 -4.3273 0.8741 H 0 0 0 0 0 0 -2.6953 -1.0461 2.5511 H 0 0 0 0 0 0 -2.6314 -2.2050 4.7343 H 0 0 0 0 0 0 -4.0082 -2.6277 -0.5711 H 0 0 0 0 0 0 -2.8711 -1.4844 0.0313 H 0 0 0 0 0 0 -6.3367 -2.2380 -0.6452 H 0 0 0 0 0 0 -8.2384 -0.8369 0.4718 H 0 0 0 0 0 0 -0.5232 -0.2568 0.5136 H 0 0 0 0 0 0 -3.4007 3.7133 0.9708 H 0 0 0 0 0 0 -3.1527 5.8212 2.2071 H 0 0 0 0 0 0 -1.1348 6.2365 3.6029 H 0 0 0 0 0 0 0.6548 4.5248 3.7357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03851519 > 18.7249 > 7.18931e-05 > 1 > ZINC03851519-2023 $$$$ ZINC03851525 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.8947 7.9493 2.6080 C 0 0 0 0 0 0 2.0027 7.4402 1.4664 C 0 0 0 0 0 0 1.7198 6.0090 1.6110 N 0 0 0 0 0 0 0.5472 5.5730 2.1441 C 0 0 0 0 0 0 -0.3494 6.3258 2.5239 O 0 0 0 0 0 0 0.4092 4.0788 2.2685 C 0 0 0 0 0 0 -0.7549 3.5330 2.8566 C 0 0 0 0 0 0 -0.8898 2.1437 3.0172 C 0 0 0 0 0 0 0.1464 1.2934 2.5992 C 0 0 0 0 0 0 1.3080 1.8286 2.0109 C 0 0 0 0 0 0 1.4568 3.2283 1.8145 C 0 0 0 0 0 0 2.6550 3.8903 1.1994 C 0 0 0 0 0 0 2.7311 5.1873 1.1517 N 0 0 0 0 0 0 3.7873 3.0930 0.6097 C 0 0 0 0 0 0 3.6988 1.9049 0.3028 O 0 0 0 0 0 0 4.9092 3.8046 0.3965 N 0 0 0 0 0 0 6.0627 3.3126 -0.1154 N 0 0 0 0 0 0 6.9840 4.2072 -0.3030 C 0 0 0 0 0 0 6.9419 5.6227 -0.2331 N 0 0 0 0 0 0 8.1337 6.2714 -0.2514 C 0 0 0 0 0 0 8.3666 7.6491 -0.0406 C 0 0 0 0 0 0 9.6895 8.1412 -0.1145 C 0 0 0 0 0 0 10.7685 7.2701 -0.3930 C 0 0 0 0 0 0 10.5367 5.8932 -0.5965 C 0 0 0 0 0 0 9.2130 5.4302 -0.5187 C 0 0 0 0 0 0 8.7044 3.7886 -0.7020 S 0 0 0 0 0 0 5.7234 6.4034 -0.4653 C 0 0 0 0 0 0 3.1121 9.0105 2.4865 H 0 0 0 0 0 0 2.4044 7.8212 3.5738 H 0 0 0 0 0 0 3.8450 7.4160 2.6410 H 0 0 0 0 0 0 2.4963 7.6151 0.5092 H 0 0 0 0 0 0 1.0842 8.0295 1.4263 H 0 0 0 0 0 0 -1.5487 4.1853 3.1945 H 0 0 0 0 0 0 -1.7816 1.7328 3.4693 H 0 0 0 0 0 0 0.0548 0.2246 2.7309 H 0 0 0 0 0 0 2.0720 1.1229 1.7272 H 0 0 0 0 0 0 4.9197 4.7850 0.6355 H 0 0 0 0 0 0 7.5572 8.3280 0.1822 H 0 0 0 0 0 0 9.8793 9.1931 0.0455 H 0 0 0 0 0 0 11.7758 7.6585 -0.4452 H 0 0 0 0 0 0 11.3500 5.2124 -0.8018 H 0 0 0 0 0 0 5.2447 6.6624 0.4793 H 0 0 0 0 0 0 5.9316 7.3273 -1.0049 H 0 0 0 0 0 0 5.0117 5.8565 -1.0856 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03851525 > 75.1756 > 0.000165222 > 1 > ZINC03851525-2024 $$$$ ZINC03851572 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.0954 3.3603 2.3385 C 0 0 0 0 0 0 -2.2317 2.6889 3.0918 C 0 0 0 0 0 0 -3.0468 1.7553 2.4275 C 0 0 0 0 0 0 -4.1021 1.1650 3.1333 C 0 0 0 0 0 0 -4.3904 1.4283 4.4213 N 0 0 0 0 0 0 -3.5999 2.3015 5.0782 C 0 0 0 0 0 0 -2.5147 2.9764 4.4500 C 0 0 0 0 0 0 -1.7522 3.9182 5.1797 C 0 0 0 0 0 0 -2.0634 4.1968 6.5236 C 0 0 0 0 0 0 -3.1304 3.5305 7.1497 C 0 0 0 0 0 0 -3.8831 2.5878 6.4263 C 0 0 0 0 0 0 -5.2046 0.0496 2.3352 S 0 0 0 0 0 0 -6.8608 0.7221 2.6547 C 0 0 0 0 0 0 -6.9477 2.2152 2.3435 C 0 0 0 0 0 0 -7.1743 2.5679 1.1890 O 0 0 0 0 0 0 -6.7359 3.0317 3.3854 N 0 0 0 0 0 0 -6.6669 4.3715 3.4289 C 0 0 0 0 0 0 -6.8323 5.1328 2.4761 O 0 0 0 0 0 0 -6.3199 4.9387 4.8123 C 0 0 1 0 0 0 -5.2333 5.0239 4.8675 H 0 0 0 0 0 0 -6.9533 6.3202 5.0727 C 0 0 0 0 0 0 -6.5158 6.8083 6.3382 O 0 0 0 0 0 0 -6.5936 5.8908 7.3599 C 0 0 0 0 0 0 -6.5219 6.3462 8.6902 C 0 0 0 0 0 0 -6.6205 5.4345 9.7592 C 0 0 0 0 0 0 -6.7933 4.0613 9.4995 C 0 0 0 0 0 0 -6.8542 3.5984 8.1708 C 0 0 0 0 0 0 -6.7367 4.5030 7.0977 C 0 0 0 0 0 0 -6.7682 4.0156 5.8114 O 0 0 0 0 0 0 -0.1401 3.1519 2.8211 H 0 0 0 0 0 0 -1.2432 4.4402 2.3076 H 0 0 0 0 0 0 -1.0337 3.0040 1.3099 H 0 0 0 0 0 0 -2.8921 1.5048 1.3871 H 0 0 0 0 0 0 -0.9270 4.4427 4.7224 H 0 0 0 0 0 0 -1.4819 4.9230 7.0766 H 0 0 0 0 0 0 -3.3756 3.7442 8.1811 H 0 0 0 0 0 0 -4.7031 2.0790 6.9075 H 0 0 0 0 0 0 -7.5837 0.1848 2.0409 H 0 0 0 0 0 0 -7.1246 0.5346 3.6957 H 0 0 0 0 0 0 -6.5394 2.5853 4.2699 H 0 0 0 0 0 0 -6.6551 7.0381 4.3077 H 0 0 0 0 0 0 -8.0429 6.2622 5.0540 H 0 0 0 0 0 0 -6.4023 7.4013 8.8881 H 0 0 0 0 0 0 -6.5725 5.7914 10.7780 H 0 0 0 0 0 0 -6.8785 3.3625 10.3193 H 0 0 0 0 0 0 -6.9823 2.5445 7.9741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC03851572 > 19_R_29_17_21_20 > -54.322 > 0.000134228 > 1 > 19_R_29_17_21_20 > 19_R_29_17_21_20 > ZINC03851572-2025 $$$$ ZINC03851579 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.8486 1.4195 3.5291 C 0 0 0 0 0 0 0.9991 0.7556 2.4582 C 0 0 0 0 0 0 -0.3941 0.6748 2.6307 C 0 0 0 0 0 0 -1.1610 0.0793 1.6219 C 0 0 0 0 0 0 -0.6498 -0.4327 0.4869 N 0 0 0 0 0 0 0.6878 -0.3861 0.3211 C 0 0 0 0 0 0 1.5582 0.2176 1.2727 C 0 0 0 0 0 0 2.9484 0.2784 1.0185 C 0 0 0 0 0 0 3.4768 -0.2501 -0.1740 C 0 0 0 0 0 0 2.6230 -0.8510 -1.1145 C 0 0 0 0 0 0 1.2418 -0.9188 -0.8574 C 0 0 0 0 0 0 -2.9155 0.0192 1.7433 S 0 0 0 0 0 0 -3.5156 0.7616 0.1987 C 0 0 0 0 0 0 -2.8293 2.0917 -0.1075 C 0 0 0 0 0 0 -3.2727 3.1183 0.4005 O 0 0 0 0 0 0 -1.7558 2.0127 -0.9066 N 0 0 0 0 0 0 -0.9008 2.9712 -1.2965 C 0 0 0 0 0 0 -0.9749 4.1648 -1.0057 O 0 0 0 0 0 0 0.2652 2.4622 -2.1552 C 0 0 2 0 0 0 1.0829 2.2078 -1.4786 H 0 0 0 0 0 0 0.7573 3.5036 -3.1804 C 0 0 0 0 0 0 1.8879 2.9835 -3.8749 O 0 0 0 0 0 0 1.7332 1.6947 -4.3296 C 0 0 0 0 0 0 2.6220 1.2064 -5.3062 C 0 0 0 0 0 0 2.4768 -0.1014 -5.8083 C 0 0 0 0 0 0 1.4380 -0.9259 -5.3347 C 0 0 0 0 0 0 0.5530 -0.4471 -4.3495 C 0 0 0 0 0 0 0.7052 0.8530 -3.8296 C 0 0 0 0 0 0 -0.1561 1.2800 -2.8452 O 0 0 0 0 0 0 2.3703 2.2855 3.1203 H 0 0 0 0 0 0 1.2391 1.7632 4.3653 H 0 0 0 0 0 0 2.5871 0.7195 3.9209 H 0 0 0 0 0 0 -0.8828 1.0806 3.5058 H 0 0 0 0 0 0 3.6256 0.7335 1.7250 H 0 0 0 0 0 0 4.5401 -0.1956 -0.3681 H 0 0 0 0 0 0 3.0242 -1.2550 -2.0339 H 0 0 0 0 0 0 0.5876 -1.3782 -1.5812 H 0 0 0 0 0 0 -4.5906 0.9226 0.2796 H 0 0 0 0 0 0 -3.3594 0.0562 -0.6176 H 0 0 0 0 0 0 -1.5042 1.0883 -1.2266 H 0 0 0 0 0 0 -0.0307 3.7569 -3.8916 H 0 0 0 0 0 0 1.0556 4.4288 -2.6861 H 0 0 0 0 0 0 3.4104 1.8444 -5.6779 H 0 0 0 0 0 0 3.1575 -0.4674 -6.5635 H 0 0 0 0 0 0 1.3204 -1.9261 -5.7265 H 0 0 0 0 0 0 -0.2401 -1.0827 -3.9847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC03851579 > 19_S_29_17_21_20 > -54.322 > 8.88971e-05 > 1 > 19_S_29_17_21_20 > 19_S_29_17_21_20 > ZINC03851579-2026 $$$$ ZINC03851585 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 5.5252 11.4014 -0.8828 C 0 0 0 0 0 0 5.0009 10.2981 0.0135 C 0 0 0 0 0 0 5.3270 10.2948 1.3880 C 0 0 0 0 0 0 4.8424 9.2756 2.2317 C 0 0 0 0 0 0 4.0311 8.2684 1.6818 C 0 0 0 0 0 0 3.6852 8.2491 0.2993 C 0 0 0 0 0 0 4.1823 9.2798 -0.5251 C 0 0 0 0 0 0 2.8797 7.1630 -0.0021 N 0 0 0 0 0 0 2.7544 6.5588 1.1779 C 0 0 0 0 0 0 3.3996 7.1500 2.1933 N 0 0 0 0 0 0 3.3906 6.8035 3.1375 H 0 0 0 0 0 0 1.8372 5.0936 1.4638 S 0 0 0 0 0 0 1.1246 4.8883 -0.1966 C 0 0 0 0 0 0 0.2655 3.6739 -0.2337 C 0 0 0 0 0 0 -1.0519 3.6203 -0.4375 N 0 0 0 0 0 0 -1.3836 2.2858 -0.3757 N 0 0 0 0 0 0 -0.2432 1.6279 -0.1366 C 0 0 0 0 0 0 0.8335 2.4544 -0.0450 O 0 0 0 0 0 0 -0.0421 0.1874 0.0226 C 0 0 0 0 0 0 1.2412 -0.3413 0.2921 C 0 0 0 0 0 0 1.4229 -1.7306 0.4426 C 0 0 0 0 0 0 0.3231 -2.6020 0.3249 C 0 0 0 0 0 0 -0.9584 -2.0841 0.0568 C 0 0 0 0 0 0 -1.1394 -0.6948 -0.0936 C 0 0 0 0 0 0 4.8431 12.2520 -0.8716 H 0 0 0 0 0 0 6.5049 11.7431 -0.5471 H 0 0 0 0 0 0 5.6268 11.0564 -1.9122 H 0 0 0 0 0 0 5.9509 11.0777 1.7990 H 0 0 0 0 0 0 5.0929 9.2750 3.2816 H 0 0 0 0 0 0 3.9233 9.2737 -1.5723 H 0 0 0 0 0 0 1.9171 4.7865 -0.9379 H 0 0 0 0 0 0 0.5280 5.7626 -0.4584 H 0 0 0 0 0 0 2.0925 0.3176 0.3855 H 0 0 0 0 0 0 2.4066 -2.1275 0.6487 H 0 0 0 0 0 0 0.4622 -3.6675 0.4403 H 0 0 0 0 0 0 -1.8037 -2.7511 -0.0337 H 0 0 0 0 0 0 -2.1257 -0.3026 -0.2992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC03851585 > -19.6797 > 0.000105539 > 1 > ZINC03851585-2027 $$$$ ZINC03851585 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 4.6564 10.8855 1.9043 C 0 0 0 0 0 0 4.0674 9.6429 1.2644 C 0 0 0 0 0 0 2.7376 9.2742 1.5672 C 0 0 0 0 0 0 2.1408 8.1264 1.0028 C 0 0 0 0 0 0 2.9295 7.3792 0.1350 C 0 0 0 0 0 0 4.2580 7.7404 -0.1682 C 0 0 0 0 0 0 4.8573 8.8697 0.3829 C 0 0 0 0 0 0 3.7623 5.8605 -1.3004 C 0 0 0 0 0 0 2.6653 6.2153 -0.5790 N 0 0 0 0 0 0 1.7935 5.6778 -0.5648 H 0 0 0 0 0 0 3.9766 4.4573 -2.3552 S 0 0 0 0 0 0 2.3583 3.8855 -2.9745 C 0 0 0 0 0 0 1.4750 3.5179 -1.8331 C 0 0 0 0 0 0 0.6805 4.3475 -1.1548 N 0 0 0 0 0 0 0.1933 3.6141 -0.1042 N 0 0 0 0 0 0 0.6910 2.3755 -0.2402 C 0 0 0 0 0 0 1.5376 2.2726 -1.3026 O 0 0 0 0 0 0 0.4671 1.2041 0.6056 C 0 0 0 0 0 0 1.1272 -0.0183 0.3421 C 0 0 0 0 0 0 0.9038 -1.1402 1.1648 C 0 0 0 0 0 0 0.0187 -1.0492 2.2557 C 0 0 0 0 0 0 -0.6442 0.1633 2.5241 C 0 0 0 0 0 0 -0.4208 1.2854 1.7018 C 0 0 0 0 0 0 3.8996 11.6631 2.0169 H 0 0 0 0 0 0 5.0523 10.6518 2.8934 H 0 0 0 0 0 0 5.4663 11.2989 1.3021 H 0 0 0 0 0 0 2.1593 9.8851 2.2507 H 0 0 0 0 0 0 1.1210 7.8576 1.2466 H 0 0 0 0 0 0 5.8764 9.1566 0.1612 H 0 0 0 0 0 0 2.4952 3.0181 -3.6209 H 0 0 0 0 0 0 1.8839 4.6689 -3.5661 H 0 0 0 0 0 0 1.8074 -0.1060 -0.4927 H 0 0 0 0 0 0 1.4092 -2.0733 0.9585 H 0 0 0 0 0 0 -0.1545 -1.9110 2.8853 H 0 0 0 0 0 0 -1.3266 0.2309 3.3597 H 0 0 0 0 0 0 -0.9382 2.2103 1.9143 H 0 0 0 0 0 0 4.7371 6.7748 -1.0522 N 0 3 0 0 0 0 5.6615 6.7263 -1.4612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 37 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03851585 > 4.83836 > 0.000131156 > 1 > ZINC03851585-2028 $$$$ ZINC03851638 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.9796 -2.6159 -0.5587 C 0 0 0 0 0 0 1.6666 -2.0762 -0.5793 O 0 0 0 0 0 0 1.4881 -0.7700 -0.1777 C 0 0 0 0 0 0 0.1678 -0.2829 -0.1840 C 0 0 0 0 0 0 -0.1212 1.0428 0.1981 C 0 0 0 0 0 0 0.9329 1.8827 0.6203 C 0 0 0 0 0 0 2.2626 1.4225 0.6365 C 0 0 0 0 0 0 2.5365 0.0922 0.2308 C 0 0 0 0 0 0 3.2185 2.3220 1.0559 O 0 0 0 0 0 0 4.5691 1.8880 1.1222 C 0 0 0 0 0 0 -1.5409 1.5269 0.1908 C 0 0 0 0 0 0 -2.4636 0.7509 0.4309 O 0 0 0 0 0 0 -1.6866 2.8113 -0.1769 N 0 0 0 0 0 0 -2.8644 3.6009 -0.2742 C 0 0 0 0 0 0 -4.1050 3.2415 0.3041 C 0 0 0 0 0 0 -5.2223 4.0895 0.1754 C 0 0 0 0 0 0 -5.1264 5.3123 -0.5228 C 0 0 0 0 0 0 -3.8841 5.6714 -1.0900 C 0 0 0 0 0 0 -2.7645 4.8266 -0.9646 C 0 0 0 0 0 0 -6.3003 6.1879 -0.6527 C 0 0 0 0 0 0 -7.5894 5.9625 -0.2306 C 0 0 0 0 0 0 -8.3109 7.0861 -0.5892 N 0 0 0 0 0 0 -9.6011 7.5107 -0.4770 C 0 0 0 0 0 0 -9.8378 8.7511 -1.0089 C 0 0 0 0 0 0 -8.3236 9.3496 -1.6620 S 0 0 0 0 0 0 -7.4021 7.9196 -1.2069 C 0 0 0 0 0 0 -6.1944 7.4373 -1.2720 N 0 0 0 0 0 0 3.6426 -2.0770 -1.2367 H 0 0 0 0 0 0 3.4003 -2.6030 0.4477 H 0 0 0 0 0 0 2.9460 -3.6544 -0.8878 H 0 0 0 0 0 0 -0.6364 -0.9386 -0.4894 H 0 0 0 0 0 0 0.7333 2.8912 0.9524 H 0 0 0 0 0 0 3.5508 -0.2693 0.2376 H 0 0 0 0 0 0 4.6862 1.0525 1.8138 H 0 0 0 0 0 0 4.9441 1.6005 0.1391 H 0 0 0 0 0 0 5.1919 2.7054 1.4855 H 0 0 0 0 0 0 -0.8292 3.2611 -0.4518 H 0 0 0 0 0 0 -4.2266 2.3228 0.8580 H 0 0 0 0 0 0 -6.1569 3.7913 0.6241 H 0 0 0 0 0 0 -3.7858 6.6031 -1.6280 H 0 0 0 0 0 0 -1.8303 5.1330 -1.4119 H 0 0 0 0 0 0 -8.0520 5.1316 0.2750 H 0 0 0 0 0 0 -10.3297 6.8743 0.0026 H 0 0 0 0 0 0 -10.7456 9.3361 -1.0662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC03851638 > 5.8506 > 0.000100223 > 1 > ZINC03851638-2029 $$$$ ZINC03851638 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.8349 -2.7388 -0.0335 C 0 0 0 0 0 0 1.5386 -2.1606 0.0094 O 0 0 0 0 0 0 1.4343 -0.7930 0.1409 C 0 0 0 0 0 0 0.1322 -0.2660 0.2247 C 0 0 0 0 0 0 -0.0853 1.1211 0.3486 C 0 0 0 0 0 0 1.0270 1.9886 0.4182 C 0 0 0 0 0 0 2.3400 1.4894 0.3368 C 0 0 0 0 0 0 2.5393 0.0934 0.1927 C 0 0 0 0 0 0 3.3543 2.4195 0.4049 O 0 0 0 0 0 0 4.6965 1.9547 0.3767 C 0 0 0 0 0 0 -1.4855 1.6478 0.4467 C 0 0 0 0 0 0 -2.3635 0.9909 1.0016 O 0 0 0 0 0 0 -1.6810 2.8310 -0.1616 N 0 0 0 0 0 0 -2.8642 3.6148 -0.2405 C 0 0 0 0 0 0 -4.1659 3.0809 -0.0874 C 0 0 0 0 0 0 -5.2952 3.9147 -0.1888 C 0 0 0 0 0 0 -5.1482 5.2925 -0.4481 C 0 0 0 0 0 0 -3.8512 5.8242 -0.6202 C 0 0 0 0 0 0 -2.7201 4.9897 -0.5224 C 0 0 0 0 0 0 -6.3357 6.1419 -0.5381 C 0 0 0 0 0 0 -7.6057 5.8750 -1.0407 C 0 0 0 0 0 0 -8.3849 7.0289 -0.8648 N 0 0 0 0 0 0 -9.6445 7.5025 -1.0937 C 0 0 0 0 0 0 -9.8461 8.7993 -0.6724 C 0 0 0 0 0 0 -8.3518 9.4036 0.0373 S 0 0 0 0 0 0 -7.5195 7.8915 -0.2650 C 0 0 0 0 0 0 3.3987 -2.3897 -0.8995 H 0 0 0 0 0 0 3.3977 -2.5251 0.8763 H 0 0 0 0 0 0 2.7427 -3.8217 -0.1162 H 0 0 0 0 0 0 -0.7125 -0.9407 0.1921 H 0 0 0 0 0 0 0.8914 3.0516 0.5515 H 0 0 0 0 0 0 3.5401 -0.2993 0.1268 H 0 0 0 0 0 0 4.9042 1.2831 1.2109 H 0 0 0 0 0 0 4.9232 1.4474 -0.5620 H 0 0 0 0 0 0 5.3736 2.8045 0.4627 H 0 0 0 0 0 0 -0.8466 3.2268 -0.5632 H 0 0 0 0 0 0 -4.3246 2.0294 0.1044 H 0 0 0 0 0 0 -6.2749 3.4800 -0.0539 H 0 0 0 0 0 0 -3.7053 6.8700 -0.8463 H 0 0 0 0 0 0 -1.7369 5.4171 -0.6609 H 0 0 0 0 0 0 -8.0048 4.9789 -1.5001 H 0 0 0 0 0 0 -10.3894 6.8716 -1.5684 H 0 0 0 0 0 0 -10.7293 9.4269 -0.7204 H 0 0 0 0 0 0 -6.2964 7.4344 -0.0402 N 0 3 0 0 0 0 -5.5199 7.8985 0.4151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 2 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03851638 > 46.5572 > 6.45502e-05 > 1 > ZINC03851638-2030 $$$$ ZINC03851671 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.7213 4.8723 -2.0047 C 0 0 0 0 0 0 -4.4265 3.3828 -1.7963 C 0 0 0 0 0 0 -3.9310 3.0776 -0.3719 C 0 0 0 0 0 0 -3.5939 1.6696 -0.1937 N 0 0 0 0 0 0 -4.4756 0.6073 -0.0012 C 0 0 0 0 0 0 -5.9373 0.5901 0.0740 C 0 0 0 0 0 0 -6.6321 1.5972 -0.0328 O 0 0 0 0 0 0 -6.4477 -0.6387 0.2719 N 0 0 0 0 0 0 -7.4498 -0.7085 0.3219 H 0 0 0 0 0 0 -5.7611 -1.8030 0.4150 C 0 0 0 0 0 0 -6.3891 -2.8507 0.5557 O 0 0 0 0 0 0 -4.3904 -1.7526 0.3677 N 0 0 0 0 0 0 -3.7325 -0.5124 0.1450 C 0 0 0 0 0 0 -2.3799 -0.2103 0.0728 N 0 0 0 0 0 0 -2.3538 1.1115 -0.1352 C 0 0 0 0 0 0 -1.0895 1.8286 -0.2499 C 0 0 0 0 0 0 -0.7870 2.5960 -1.3958 C 0 0 0 0 0 0 0.4406 3.2822 -1.4848 C 0 0 0 0 0 0 1.3711 3.1975 -0.4304 C 0 0 0 0 0 0 1.0775 2.4235 0.7082 C 0 0 0 0 0 0 -0.1483 1.7387 0.7967 C 0 0 0 0 0 0 1.9739 2.3406 1.7184 F 0 0 0 0 0 0 -3.5775 -2.9427 0.6491 C 0 0 0 0 0 0 -3.6869 -3.4157 2.0904 C 0 0 0 0 0 0 -3.1195 -2.6394 3.1223 C 0 0 0 0 0 0 -3.2201 -3.0608 4.4623 C 0 0 0 0 0 0 -3.8911 -4.2590 4.7750 C 0 0 0 0 0 0 -4.4614 -5.0348 3.7471 C 0 0 0 0 0 0 -4.3592 -4.6146 2.4067 C 0 0 0 0 0 0 -5.4924 5.2203 -1.3164 H 0 0 0 0 0 0 -3.8298 5.4799 -1.8458 H 0 0 0 0 0 0 -5.0751 5.0607 -3.0188 H 0 0 0 0 0 0 -3.6897 3.0581 -2.5301 H 0 0 0 0 0 0 -5.3307 2.8110 -2.0064 H 0 0 0 0 0 0 -4.6920 3.3485 0.3610 H 0 0 0 0 0 0 -3.0605 3.6891 -0.1330 H 0 0 0 0 0 0 -1.4898 2.6510 -2.2132 H 0 0 0 0 0 0 0.6718 3.8684 -2.3625 H 0 0 0 0 0 0 2.3148 3.7193 -0.4924 H 0 0 0 0 0 0 -0.3662 1.1403 1.6692 H 0 0 0 0 0 0 -3.8850 -3.7452 -0.0233 H 0 0 0 0 0 0 -2.5253 -2.7664 0.4239 H 0 0 0 0 0 0 -2.6021 -1.7206 2.8842 H 0 0 0 0 0 0 -2.7817 -2.4654 5.2499 H 0 0 0 0 0 0 -3.9696 -4.5824 5.8028 H 0 0 0 0 0 0 -4.9808 -5.9514 3.9859 H 0 0 0 0 0 0 -4.8101 -5.2084 1.6243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03851671 > -17.7293 > 6.9409e-05 > 1 > ZINC03851671-2031 $$$$ ZINC03851671 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.1386 4.4500 -2.5386 C 0 0 0 0 0 0 -4.0905 2.9766 -2.1224 C 0 0 0 0 0 0 -4.1966 2.8019 -0.5988 C 0 0 0 0 0 0 -4.0736 1.3909 -0.1907 N 0 0 0 0 0 0 -5.0242 0.3986 -0.2646 C 0 0 0 0 0 0 -6.4314 0.4065 -0.7669 C 0 0 0 0 0 0 -6.9651 1.4093 -1.2254 O 0 0 0 0 0 0 -7.0517 -0.7818 -0.6690 N 0 0 0 0 0 0 -7.9991 -0.8165 -1.0138 H 0 0 0 0 0 0 -6.5576 -1.9387 -0.1657 C 0 0 0 0 0 0 -7.2555 -2.9443 -0.1754 O 0 0 0 0 0 0 -5.2822 -1.9393 0.3334 N 0 0 0 0 0 0 -4.5083 -0.7388 0.2548 C 0 0 0 0 0 0 -2.9812 0.8384 0.3866 C 0 0 0 0 0 0 -1.7085 1.4929 0.7346 C 0 0 0 0 0 0 -0.9537 2.2107 -0.2208 C 0 0 0 0 0 0 0.2711 2.8116 0.1320 C 0 0 0 0 0 0 0.7598 2.6940 1.4467 C 0 0 0 0 0 0 0.0224 1.9754 2.4038 C 0 0 0 0 0 0 -1.2012 1.3796 2.0484 C 0 0 0 0 0 0 0.4861 1.8488 3.6672 F 0 0 0 0 0 0 -4.7468 -3.2074 0.8814 C 0 0 0 0 0 0 -3.5374 -3.0557 1.7901 C 0 0 0 0 0 0 -2.2515 -3.4055 1.3236 C 0 0 0 0 0 0 -1.1211 -3.1658 2.1281 C 0 0 0 0 0 0 -1.2720 -2.5842 3.4013 C 0 0 0 0 0 0 -2.5549 -2.2538 3.8778 C 0 0 0 0 0 0 -3.6873 -2.4917 3.0758 C 0 0 0 0 0 0 -5.0718 4.9199 -2.2252 H 0 0 0 0 0 0 -3.3156 5.0160 -2.1005 H 0 0 0 0 0 0 -4.0683 4.5521 -3.6223 H 0 0 0 0 0 0 -3.1678 2.5340 -2.4965 H 0 0 0 0 0 0 -4.9036 2.4471 -2.6197 H 0 0 0 0 0 0 -5.1586 3.1750 -0.2425 H 0 0 0 0 0 0 -3.4394 3.3960 -0.0856 H 0 0 0 0 0 0 -1.3057 2.3048 -1.2375 H 0 0 0 0 0 0 0.8399 3.3622 -0.6047 H 0 0 0 0 0 0 1.6992 3.1514 1.7243 H 0 0 0 0 0 0 -1.7473 0.8393 2.8079 H 0 0 0 0 0 0 -5.5125 -3.7257 1.4645 H 0 0 0 0 0 0 -4.5047 -3.8766 0.0533 H 0 0 0 0 0 0 -2.1196 -3.8576 0.3492 H 0 0 0 0 0 0 -0.1351 -3.4426 1.7781 H 0 0 0 0 0 0 -0.4039 -2.4150 4.0250 H 0 0 0 0 0 0 -2.6676 -1.8312 4.8676 H 0 0 0 0 0 0 -4.6682 -2.2361 3.4541 H 0 0 0 0 0 0 -3.2318 -0.4510 0.6597 N 0 3 0 0 0 0 -2.5941 -1.0889 1.1310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 47 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03851671 > -8.37285 > 6.78199e-05 > 1 > ZINC03851671-2032 $$$$ ZINC03851712 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.3185 -2.8232 0.1204 C 0 0 0 0 0 0 1.3794 -2.0008 0.7970 O 0 0 0 0 0 0 1.4140 -0.6443 0.5599 C 0 0 0 0 0 0 0.4700 0.1464 1.2441 C 0 0 0 0 0 0 0.4310 1.5423 1.0646 C 0 0 0 0 0 0 1.3449 2.1711 0.1932 C 0 0 0 0 0 0 2.2894 1.3873 -0.4997 C 0 0 0 0 0 0 2.3269 -0.0094 -0.3186 C 0 0 0 0 0 0 1.3099 3.6765 -0.0019 C 0 0 0 0 0 0 1.2746 4.3802 1.2694 N 0 0 0 0 0 0 1.0757 5.6969 1.3929 C 0 0 0 0 0 0 0.9294 6.4318 0.4191 O 0 0 0 0 0 0 1.0859 6.2684 2.7551 C 0 0 0 0 0 0 1.1846 7.5901 3.1196 C 0 0 0 0 0 0 1.1412 7.7564 4.5566 C 0 0 0 0 0 0 1.2099 8.8876 5.3959 C 0 0 0 0 0 0 1.1398 8.7455 6.7955 C 0 0 0 0 0 0 1.2102 9.8817 7.6270 C 0 0 0 0 0 0 1.1405 9.7410 9.0252 C 0 0 0 0 0 0 0.9992 8.4571 9.6043 C 0 0 0 0 0 0 0.9304 7.3333 8.7559 C 0 0 0 0 0 0 0.9979 7.4482 7.3520 C 0 0 0 0 0 0 0.9263 6.3363 6.5870 N 0 0 0 0 0 0 0.9973 6.5145 5.2384 C 0 0 0 0 0 0 0.9129 5.1750 4.1083 S 0 0 0 0 0 0 0.9227 8.2237 10.9608 O 0 0 0 0 0 0 0.9868 9.3373 11.8396 C 0 0 0 0 0 0 2.1939 -2.7633 -0.9617 H 0 0 0 0 0 0 3.3433 -2.5569 0.3825 H 0 0 0 0 0 0 2.1632 -3.8617 0.4126 H 0 0 0 0 0 0 -0.2337 -0.3277 1.9127 H 0 0 0 0 0 0 -0.3089 2.1253 1.5940 H 0 0 0 0 0 0 2.9938 1.8532 -1.1736 H 0 0 0 0 0 0 3.0669 -0.5719 -0.8665 H 0 0 0 0 0 0 2.1798 4.0092 -0.5707 H 0 0 0 0 0 0 0.4279 3.9324 -0.5923 H 0 0 0 0 0 0 1.4191 3.8317 2.1028 H 0 0 0 0 0 0 1.2830 8.4034 2.4152 H 0 0 0 0 0 0 1.3177 9.8672 4.9548 H 0 0 0 0 0 0 1.3180 10.8673 7.1983 H 0 0 0 0 0 0 1.1977 10.6324 9.6313 H 0 0 0 0 0 0 0.8223 6.3521 9.1937 H 0 0 0 0 0 0 0.9121 8.9873 12.8691 H 0 0 0 0 0 0 1.9339 9.8693 11.7405 H 0 0 0 0 0 0 0.1619 10.0297 11.6665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 25 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03851712 > -11.4088 > 8.7762e-05 > 1 > ZINC03851712-2033 $$$$ ZINC03851819 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.4521 -5.1135 0.4741 C 0 0 0 0 0 0 -2.1776 -4.4609 0.1845 N 0 0 0 0 0 0 -1.0075 -5.3158 0.3735 C 0 0 0 0 0 0 -2.0852 -3.1716 -0.2345 C 0 0 0 0 0 0 -3.2231 -2.4799 -0.7135 C 0 0 0 0 0 0 -3.1263 -1.1474 -1.1567 C 0 0 0 0 0 0 -1.8897 -0.4783 -1.1193 C 0 0 0 0 0 0 -0.7431 -1.1420 -0.6276 C 0 0 0 0 0 0 -0.8486 -2.4845 -0.2045 C 0 0 0 0 0 0 0.5908 -0.4568 -0.5854 C 0 0 0 0 0 0 1.6248 -1.0933 -0.7791 O 0 0 0 0 0 0 0.5350 0.8406 -0.2404 N 0 0 0 0 0 0 1.5818 1.7951 -0.1264 C 0 0 0 0 0 0 2.8726 1.6180 -0.6787 C 0 0 0 0 0 0 3.8509 2.6215 -0.5369 C 0 0 0 0 0 0 3.5630 3.8212 0.1485 C 0 0 0 0 0 0 2.2707 3.9976 0.6896 C 0 0 0 0 0 0 1.2896 2.9970 0.5512 C 0 0 0 0 0 0 4.5930 4.8603 0.2924 C 0 0 0 0 0 0 5.9123 4.8197 -0.0934 C 0 0 0 0 0 0 6.4525 6.0414 0.2635 N 0 0 0 0 0 0 7.6697 6.6482 0.1764 C 0 0 0 0 0 0 7.7088 7.9170 0.6924 C 0 0 0 0 0 0 6.1063 8.2968 1.2968 S 0 0 0 0 0 0 5.4155 6.7417 0.8436 C 0 0 0 0 0 0 4.2895 6.0892 0.8869 N 0 0 0 0 0 0 -3.9534 -5.3983 -0.4518 H 0 0 0 0 0 0 -3.3232 -6.0128 1.0776 H 0 0 0 0 0 0 -4.1109 -4.4475 1.0328 H 0 0 0 0 0 0 -0.4989 -5.0660 1.3056 H 0 0 0 0 0 0 -1.2729 -6.3731 0.4075 H 0 0 0 0 0 0 -0.3001 -5.1918 -0.4478 H 0 0 0 0 0 0 -4.1851 -2.9656 -0.7676 H 0 0 0 0 0 0 -4.0037 -0.6436 -1.5350 H 0 0 0 0 0 0 -1.8293 0.5370 -1.4846 H 0 0 0 0 0 0 0.0439 -2.9734 0.1575 H 0 0 0 0 0 0 -0.3862 1.1618 0.0062 H 0 0 0 0 0 0 3.1375 0.7236 -1.2222 H 0 0 0 0 0 0 4.8276 2.4611 -0.9658 H 0 0 0 0 0 0 2.0267 4.9080 1.2178 H 0 0 0 0 0 0 0.3123 3.1656 0.9789 H 0 0 0 0 0 0 6.5046 4.0584 -0.5725 H 0 0 0 0 0 0 8.4961 6.1184 -0.2735 H 0 0 0 0 0 0 8.5199 8.6289 0.7623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 26 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03851819 > 3.83477 > 0.000104838 > 1 > ZINC03851819-2034 $$$$ ZINC03851819 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.2649 -5.2497 0.4100 C 0 0 0 0 0 0 -2.0906 -4.5064 -0.0413 N 0 0 0 0 0 0 -0.9198 -5.3400 -0.3058 C 0 0 0 0 0 0 -2.0924 -3.1603 -0.2229 C 0 0 0 0 0 0 -3.3070 -2.4376 -0.2916 C 0 0 0 0 0 0 -3.3092 -1.0442 -0.4900 C 0 0 0 0 0 0 -2.0945 -0.3456 -0.6123 C 0 0 0 0 0 0 -0.8683 -1.0432 -0.5271 C 0 0 0 0 0 0 -0.8793 -2.4434 -0.3492 C 0 0 0 0 0 0 0.4428 -0.3283 -0.6621 C 0 0 0 0 0 0 1.3947 -0.8673 -1.2225 O 0 0 0 0 0 0 0.4803 0.8824 -0.0785 N 0 0 0 0 0 0 1.5438 1.8248 -0.0305 C 0 0 0 0 0 0 2.9041 1.4777 -0.2106 C 0 0 0 0 0 0 3.9074 2.4621 -0.1376 C 0 0 0 0 0 0 3.5746 3.8074 0.1195 C 0 0 0 0 0 0 2.2197 4.1537 0.3173 C 0 0 0 0 0 0 1.2149 3.1683 0.2480 C 0 0 0 0 0 0 4.6335 4.8149 0.1814 C 0 0 0 0 0 0 5.9379 4.7311 0.6592 C 0 0 0 0 0 0 6.5450 5.9810 0.4629 N 0 0 0 0 0 0 7.7304 6.6270 0.6642 C 0 0 0 0 0 0 7.7411 7.9363 0.2336 C 0 0 0 0 0 0 6.1635 8.3216 -0.4482 S 0 0 0 0 0 0 5.5563 6.7104 -0.1229 C 0 0 0 0 0 0 -3.9688 -5.3868 -0.4119 H 0 0 0 0 0 0 -3.0011 -6.2358 0.7946 H 0 0 0 0 0 0 -3.7745 -4.7204 1.2163 H 0 0 0 0 0 0 -0.2016 -5.2605 0.5112 H 0 0 0 0 0 0 -1.1839 -6.3921 -0.4203 H 0 0 0 0 0 0 -0.4260 -5.0345 -1.2295 H 0 0 0 0 0 0 -4.2575 -2.9431 -0.2143 H 0 0 0 0 0 0 -4.2494 -0.5164 -0.5585 H 0 0 0 0 0 0 -2.1189 0.7199 -0.7883 H 0 0 0 0 0 0 0.0690 -2.9579 -0.2986 H 0 0 0 0 0 0 -0.3935 1.1619 0.3366 H 0 0 0 0 0 0 3.2055 0.4578 -0.4011 H 0 0 0 0 0 0 4.9352 2.1677 -0.2919 H 0 0 0 0 0 0 1.9339 5.1703 0.5424 H 0 0 0 0 0 0 0.1848 3.4551 0.4069 H 0 0 0 0 0 0 6.4670 3.9026 1.1143 H 0 0 0 0 0 0 8.5652 6.1095 1.1264 H 0 0 0 0 0 0 8.5289 8.6812 0.2612 H 0 0 0 0 0 0 4.4046 6.0858 -0.3210 N 0 3 0 0 0 0 3.5624 6.4343 -0.7623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 2 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03851819 > 45.2422 > 9.47388e-05 > 1 > ZINC03851819-2035 $$$$ ZINC03851869 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 7.9453 12.0082 2.3280 C 0 0 0 0 0 0 7.0894 13.0963 1.6739 C 0 0 0 0 0 0 6.0026 12.4718 1.0000 O 0 0 0 0 0 0 5.1211 13.2609 0.2873 C 0 0 0 0 0 0 4.0829 12.6615 -0.4636 C 0 0 0 0 0 0 3.1960 13.5057 -1.1617 C 0 0 0 0 0 0 3.3538 14.8989 -1.0689 C 0 0 0 0 0 0 4.4079 15.3989 -0.2891 C 0 0 0 0 0 0 5.2666 14.6063 0.3771 N 0 0 0 0 0 0 3.9466 11.1712 -0.5708 C 0 0 0 0 0 0 4.9066 10.4741 -0.8898 O 0 0 0 0 0 0 2.7190 10.7045 -0.2776 N 0 0 0 0 0 0 2.2370 9.3676 -0.3079 C 0 0 0 0 0 0 2.8359 8.3355 -1.0680 C 0 0 0 0 0 0 2.2829 7.0401 -1.0677 C 0 0 0 0 0 0 1.1225 6.7483 -0.3178 C 0 0 0 0 0 0 0.5237 7.7830 0.4324 C 0 0 0 0 0 0 1.0717 9.0807 0.4332 C 0 0 0 0 0 0 0.5457 5.3961 -0.3102 C 0 0 0 0 0 0 -0.4652 4.8988 0.4785 C 0 0 0 0 0 0 -0.6324 3.5799 0.0975 N 0 0 0 0 0 0 -1.4354 2.5399 0.4601 C 0 0 0 0 0 0 -1.2136 1.3824 -0.2390 C 0 0 0 0 0 0 0.0770 1.6907 -1.3865 S 0 0 0 0 0 0 0.2931 3.3702 -0.9032 C 0 0 0 0 0 0 1.0180 4.4140 -1.1860 N 0 0 0 0 0 0 7.3620 11.4326 3.0468 H 0 0 0 0 0 0 8.3311 11.3158 1.5794 H 0 0 0 0 0 0 8.7950 12.4430 2.8540 H 0 0 0 0 0 0 7.6950 13.6679 0.9687 H 0 0 0 0 0 0 6.7198 13.7838 2.4365 H 0 0 0 0 0 0 2.4039 13.0927 -1.7698 H 0 0 0 0 0 0 2.6917 15.5724 -1.5929 H 0 0 0 0 0 0 4.5647 16.4633 -0.1956 H 0 0 0 0 0 0 2.0755 11.3913 0.0770 H 0 0 0 0 0 0 3.7175 8.5125 -1.6660 H 0 0 0 0 0 0 2.7587 6.2655 -1.6516 H 0 0 0 0 0 0 -0.3660 7.5874 1.0102 H 0 0 0 0 0 0 0.5888 9.8506 1.0165 H 0 0 0 0 0 0 -1.0625 5.3413 1.2573 H 0 0 0 0 0 0 -2.1666 2.6804 1.2419 H 0 0 0 0 0 0 -1.6868 0.4122 -0.1726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 26 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03851869 > -13.3585 > 0.000137718 > 1 > ZINC03851869-2036 $$$$ ZINC03851869 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 8.3373 11.8100 1.3681 C 0 0 0 0 0 0 7.3606 12.9588 1.1021 C 0 0 0 0 0 0 6.1281 12.4102 0.6469 O 0 0 0 0 0 0 5.1113 13.2745 0.2896 C 0 0 0 0 0 0 3.9091 12.7640 -0.2537 C 0 0 0 0 0 0 2.8919 13.6799 -0.5903 C 0 0 0 0 0 0 3.0920 15.0500 -0.3521 C 0 0 0 0 0 0 4.3148 15.4587 0.2027 C 0 0 0 0 0 0 5.2967 14.5965 0.5222 N 0 0 0 0 0 0 3.7294 11.2997 -0.5201 C 0 0 0 0 0 0 4.5422 10.6816 -1.2030 O 0 0 0 0 0 0 2.6230 10.7627 0.0282 N 0 0 0 0 0 0 2.1560 9.4198 -0.0241 C 0 0 0 0 0 0 2.9750 8.3161 -0.3639 C 0 0 0 0 0 0 2.4461 7.0121 -0.3832 C 0 0 0 0 0 0 1.0927 6.7821 -0.0542 C 0 0 0 0 0 0 0.2778 7.8797 0.2944 C 0 0 0 0 0 0 0.8066 9.1855 0.3145 C 0 0 0 0 0 0 0.5336 5.4292 -0.0701 C 0 0 0 0 0 0 -0.7475 4.9770 -0.3732 C 0 0 0 0 0 0 -0.7535 3.5811 -0.2249 N 0 0 0 0 0 0 -1.5859 2.5057 -0.3429 C 0 0 0 0 0 0 -0.9941 1.2971 -0.0447 C 0 0 0 0 0 0 0.6862 1.5827 0.3990 S 0 0 0 0 0 0 0.5228 3.3112 0.1628 C 0 0 0 0 0 0 7.9475 11.1338 2.1288 H 0 0 0 0 0 0 8.5127 11.2312 0.4611 H 0 0 0 0 0 0 9.2985 12.1891 1.7156 H 0 0 0 0 0 0 7.7781 13.6304 0.3499 H 0 0 0 0 0 0 7.2072 13.5322 2.0178 H 0 0 0 0 0 0 1.9671 13.3408 -1.0342 H 0 0 0 0 0 0 2.3341 15.7788 -0.6003 H 0 0 0 0 0 0 4.5086 16.5033 0.3972 H 0 0 0 0 0 0 2.0444 11.4127 0.5345 H 0 0 0 0 0 0 4.0185 8.4433 -0.6131 H 0 0 0 0 0 0 3.0981 6.2015 -0.6719 H 0 0 0 0 0 0 -0.7587 7.7314 0.5595 H 0 0 0 0 0 0 0.1616 10.0087 0.5878 H 0 0 0 0 0 0 -1.6300 5.5219 -0.6845 H 0 0 0 0 0 0 -2.6182 2.6418 -0.6498 H 0 0 0 0 0 0 -1.4009 0.2917 -0.0509 H 0 0 0 0 0 0 1.3338 4.3522 0.2770 N 0 3 0 0 0 0 2.3048 4.3711 0.5650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 2 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03851869 > 26.6008 > 7.88331e-05 > 1 > ZINC03851869-2037 $$$$ ZINC03851944 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 3.1896 -0.6780 7.3133 C 0 0 0 0 0 0 3.2822 -0.7644 5.8017 C 0 0 0 0 0 0 4.4300 -1.3386 5.2118 C 0 0 0 0 0 0 4.5680 -1.4468 3.8113 C 0 0 0 0 0 0 3.5154 -0.9601 3.0429 C 0 0 0 0 0 0 2.3657 -0.3872 3.6278 C 0 0 0 0 0 0 2.2193 -0.2765 5.0078 C 0 0 0 0 0 0 2.1242 -0.3345 1.3969 C 0 0 0 0 0 0 3.3244 -0.9091 1.6644 N 0 0 0 0 0 0 3.9560 -1.2359 0.9435 H 0 0 0 0 0 0 1.4805 -0.0746 -0.2189 S 0 0 0 0 0 0 -0.0285 0.9308 -0.0589 C 0 0 0 0 0 0 -0.5872 1.3690 -1.4070 C 0 0 0 0 0 0 -0.0831 2.5041 -1.9310 C 0 0 0 0 0 0 -0.6499 3.1714 -3.1111 C 0 0 0 0 0 0 -0.1241 4.1591 -3.6146 O 0 0 0 0 0 0 -1.8101 2.6533 -3.5715 O 0 0 0 0 0 0 -2.3610 1.4835 -3.0988 C 0 0 0 0 0 0 -1.7654 0.7100 -2.0614 C 0 0 0 0 0 0 -2.3404 -0.5743 -1.7648 C 0 0 0 0 0 0 -1.7545 -1.5306 -0.8944 C 0 0 0 0 0 0 -2.3764 -2.7611 -0.6090 C 0 0 0 0 0 0 -3.6061 -3.0834 -1.2011 C 0 0 0 0 0 0 -4.1919 -2.1820 -2.1023 C 0 0 0 0 0 0 -3.5625 -0.9543 -2.3959 C 0 0 0 0 0 0 -4.1698 -0.1228 -3.3503 C 0 0 0 0 0 0 -3.5518 1.0752 -3.7212 C 0 0 0 0 0 0 2.8098 -1.6140 7.7249 H 0 0 0 0 0 0 4.1688 -0.4864 7.7546 H 0 0 0 0 0 0 2.5241 0.1269 7.6275 H 0 0 0 0 0 0 5.2258 -1.7066 5.8493 H 0 0 0 0 0 0 5.4570 -1.8900 3.3824 H 0 0 0 0 0 0 1.3433 0.1581 5.4704 H 0 0 0 0 0 0 0.2767 1.8295 0.4796 H 0 0 0 0 0 0 -0.7951 0.4839 0.5733 H 0 0 0 0 0 0 0.7454 3.0107 -1.4594 H 0 0 0 0 0 0 -0.7934 -1.3905 -0.4494 H 0 0 0 0 0 0 -1.9029 -3.4700 0.0547 H 0 0 0 0 0 0 -4.0866 -4.0281 -0.9883 H 0 0 0 0 0 0 -5.1238 -2.4477 -2.5817 H 0 0 0 0 0 0 -5.0900 -0.4176 -3.8347 H 0 0 0 0 0 0 -3.9944 1.6892 -4.4929 H 0 0 0 0 0 0 1.5286 -0.0143 2.5769 N 0 3 0 0 0 0 0.6194 0.4202 2.6562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 43 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03851944 > 33.9249 > 7.65986e-05 > 1 > ZINC03851944-2038 $$$$ ZINC03852010 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -4.9892 0.4737 -0.9292 C 0 0 0 0 0 0 -4.0002 -0.4079 -1.6315 C 0 0 0 0 0 0 -4.1036 -1.8327 -1.6635 C 0 0 0 0 0 0 -3.1046 -2.4331 -2.3837 C 0 0 0 0 0 0 -2.0054 -1.2616 -3.0542 S 0 0 0 0 0 0 -2.9007 0.0440 -2.3244 C 0 0 0 0 0 0 -2.4270 1.4057 -2.5362 C 0 0 0 0 0 0 -2.4871 1.9980 -3.7360 N 0 0 0 0 0 0 -1.9204 3.2464 -3.5180 C 0 0 0 0 0 0 -1.5459 3.3778 -2.2262 C 0 0 0 0 0 0 -1.8619 2.1860 -1.5801 N 0 0 0 0 0 0 -1.6012 1.8273 -0.1935 C 0 0 0 0 0 0 -0.2168 1.3027 -0.0113 C 0 0 0 0 0 0 0.9559 1.8611 0.4156 C 0 0 0 0 0 0 1.9368 0.8331 0.3476 C 0 0 0 0 0 0 1.2885 -0.2762 -0.1163 C 0 0 0 0 0 0 -0.0260 -0.0057 -0.3387 O 0 0 0 0 0 0 -0.9170 4.5917 -1.7106 C 0 0 0 0 0 0 -0.5791 4.7316 -0.5375 O 0 0 0 0 0 0 -0.7499 5.5439 -2.6462 N 0 0 0 0 0 0 -0.3154 6.4002 -2.3475 H 0 0 0 0 0 0 -1.1013 5.4800 -3.9583 C 0 0 0 0 0 0 -0.8488 6.4366 -4.6888 O 0 0 0 0 0 0 -1.7026 4.3317 -4.4096 N 0 0 0 0 0 0 -2.2257 4.2360 -5.7779 C 0 0 0 0 0 0 -3.4245 5.1393 -6.0218 C 0 0 0 0 0 0 -4.6667 4.8189 -5.4358 C 0 0 0 0 0 0 -5.7837 5.6507 -5.6451 C 0 0 0 0 0 0 -5.6610 6.8077 -6.4389 C 0 0 0 0 0 0 -4.4209 7.1321 -7.0227 C 0 0 0 0 0 0 -3.3042 6.2993 -6.8152 C 0 0 0 0 0 0 -5.0139 1.4758 -1.3585 H 0 0 0 0 0 0 -5.9986 0.0686 -1.0026 H 0 0 0 0 0 0 -4.7502 0.5698 0.1297 H 0 0 0 0 0 0 -4.9042 -2.3634 -1.1678 H 0 0 0 0 0 0 -2.9490 -3.4856 -2.5718 H 0 0 0 0 0 0 -2.3207 1.0767 0.1299 H 0 0 0 0 0 0 -1.7696 2.6941 0.4446 H 0 0 0 0 0 0 1.0881 2.8867 0.7313 H 0 0 0 0 0 0 2.9846 0.8973 0.6031 H 0 0 0 0 0 0 1.5939 -1.2891 -0.3366 H 0 0 0 0 0 0 -1.4289 4.4880 -6.4796 H 0 0 0 0 0 0 -2.5093 3.2116 -6.0215 H 0 0 0 0 0 0 -4.7625 3.9298 -4.8281 H 0 0 0 0 0 0 -6.7344 5.4003 -5.1976 H 0 0 0 0 0 0 -6.5171 7.4467 -6.5993 H 0 0 0 0 0 0 -4.3239 8.0217 -7.6277 H 0 0 0 0 0 0 -2.3523 6.5604 -7.2555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC03852010 > -22.2306 > 5.99454e-05 > 1 > ZINC03852010-2039 $$$$ ZINC03852010 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -5.4957 2.2091 -1.2742 C 0 0 0 0 0 0 -4.7212 1.0051 -1.7204 C 0 0 0 0 0 0 -5.2378 -0.3266 -1.6821 C 0 0 0 0 0 0 -4.3511 -1.2648 -2.1412 C 0 0 0 0 0 0 -2.8485 -0.5424 -2.6373 S 0 0 0 0 0 0 -3.4375 1.0413 -2.2102 C 0 0 0 0 0 0 -2.5629 2.1821 -2.4238 C 0 0 0 0 0 0 -1.6698 3.9352 -3.3712 C 0 0 0 0 0 0 -1.0760 3.7448 -2.1684 C 0 0 0 0 0 0 -1.6346 2.6459 -1.5662 N 0 0 0 0 0 0 -1.2739 2.0096 -0.2889 C 0 0 0 0 0 0 -0.0307 1.1897 -0.4112 C 0 0 0 0 0 0 0.9616 0.8558 0.4669 C 0 0 0 0 0 0 1.8798 0.0436 -0.2542 C 0 0 0 0 0 0 1.3818 -0.0578 -1.5216 C 0 0 0 0 0 0 0.2200 0.6420 -1.6369 O 0 0 0 0 0 0 0.0124 4.6624 -1.7244 C 0 0 0 0 0 0 0.5599 4.5587 -0.6329 O 0 0 0 0 0 0 0.3205 5.6133 -2.6230 N 0 0 0 0 0 0 1.0665 6.2408 -2.3646 H 0 0 0 0 0 0 -0.2474 5.8270 -3.8351 C 0 0 0 0 0 0 0.1757 6.7308 -4.5444 O 0 0 0 0 0 0 -1.2781 5.0129 -4.2251 N 0 0 0 0 0 0 -1.8900 5.2367 -5.5541 C 0 0 0 0 0 0 -3.2972 4.6832 -5.7103 C 0 0 0 0 0 0 -3.5293 3.5569 -6.5294 C 0 0 0 0 0 0 -4.8164 2.9907 -6.6004 C 0 0 0 0 0 0 -5.8752 3.5513 -5.8610 C 0 0 0 0 0 0 -5.6511 4.6855 -5.0576 C 0 0 0 0 0 0 -4.3648 5.2532 -4.9833 C 0 0 0 0 0 0 -5.7355 2.8614 -2.1143 H 0 0 0 0 0 0 -6.4390 1.9251 -0.8056 H 0 0 0 0 0 0 -4.9372 2.7935 -0.5424 H 0 0 0 0 0 0 -6.2323 -0.5530 -1.3210 H 0 0 0 0 0 0 -4.4871 -2.3368 -2.2133 H 0 0 0 0 0 0 -2.1001 1.3870 0.0571 H 0 0 0 0 0 0 -1.1405 2.7909 0.4604 H 0 0 0 0 0 0 1.0213 1.1558 1.5038 H 0 0 0 0 0 0 2.7893 -0.4135 0.1104 H 0 0 0 0 0 0 1.7133 -0.5662 -2.4164 H 0 0 0 0 0 0 -1.9521 6.3048 -5.7778 H 0 0 0 0 0 0 -1.2360 4.8129 -6.3187 H 0 0 0 0 0 0 -2.7275 3.1182 -7.1089 H 0 0 0 0 0 0 -4.9995 2.1337 -7.2352 H 0 0 0 0 0 0 -6.8670 3.1245 -5.9294 H 0 0 0 0 0 0 -6.4731 5.1273 -4.5103 H 0 0 0 0 0 0 -4.2054 6.1273 -4.3663 H 0 0 0 0 0 0 -2.6169 2.9527 -3.5174 N 0 3 0 0 0 0 -3.2652 2.8368 -4.2919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 10 1 0 0 0 7 48 2 0 0 0 8 23 1 0 0 0 8 9 2 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03852010 > -18.2694 > 6.55843e-05 > 1 > ZINC03852010-2040 $$$$ ZINC03852013 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -5.2583 -1.0672 0.0211 C 0 0 0 0 0 0 -3.9690 -1.0361 -0.7818 C 0 0 0 0 0 0 -4.0364 -1.1458 -2.1870 C 0 0 0 0 0 0 -2.8602 -1.1535 -2.9598 C 0 0 0 0 0 0 -1.6059 -1.0627 -2.3298 C 0 0 0 0 0 0 -1.5305 -0.9509 -0.9292 C 0 0 0 0 0 0 -2.7045 -0.9113 -0.1474 C 0 0 0 0 0 0 -2.5719 -0.7919 1.2363 N 0 0 0 0 0 0 -2.8792 0.2957 1.8753 C 0 0 0 0 0 0 -3.2827 1.5571 1.3893 N 0 0 0 0 0 0 -3.7775 2.3949 2.3856 C 0 0 0 0 0 0 -3.5987 1.9475 3.6291 C 0 0 0 0 0 0 -2.8758 0.3664 3.6957 S 0 0 0 0 0 0 -4.3228 3.7335 2.1005 C 0 0 0 0 0 0 -3.7768 4.8695 2.7361 C 0 0 0 0 0 0 -4.3046 6.1489 2.4721 C 0 0 0 0 0 0 -5.3736 6.2982 1.5690 C 0 0 0 0 0 0 -5.9296 5.1573 0.9470 C 0 0 0 0 0 0 -5.4117 3.8748 1.2141 C 0 0 0 0 0 0 -7.0319 5.3226 0.0835 N 0 0 0 0 0 0 -7.4429 6.5255 -0.3287 C 0 0 0 0 0 0 -8.4372 6.6599 -1.0355 O 0 0 0 0 0 0 -6.5894 7.7394 0.0866 C 0 0 0 0 0 0 -5.9029 7.5466 1.3346 O 0 0 0 0 0 0 -2.7733 2.1478 0.1443 C 0 0 0 0 0 0 -1.4327 2.7814 0.3326 C 0 0 0 0 0 0 -0.1943 2.2946 0.6474 C 0 0 0 0 0 0 0.6764 3.4179 0.7016 C 0 0 0 0 0 0 -0.0972 4.5076 0.4185 C 0 0 0 0 0 0 -1.3866 4.1359 0.1935 O 0 0 0 0 0 0 -5.5194 -0.0648 0.3589 H 0 0 0 0 0 0 -6.0862 -1.4542 -0.5730 H 0 0 0 0 0 0 -5.1498 -1.7100 0.8952 H 0 0 0 0 0 0 -4.9930 -1.2351 -2.6807 H 0 0 0 0 0 0 -2.9198 -1.2425 -4.0349 H 0 0 0 0 0 0 -0.7007 -1.0820 -2.9186 H 0 0 0 0 0 0 -0.5636 -0.8849 -0.4521 H 0 0 0 0 0 0 -3.8647 2.4672 4.5373 H 0 0 0 0 0 0 -2.9446 4.7650 3.4176 H 0 0 0 0 0 0 -3.8871 7.0187 2.9577 H 0 0 0 0 0 0 -5.8386 2.9998 0.7457 H 0 0 0 0 0 0 -7.5459 4.5159 -0.2297 H 0 0 0 0 0 0 -7.2277 8.6195 0.1673 H 0 0 0 0 0 0 -5.8594 7.9421 -0.6975 H 0 0 0 0 0 0 -3.4704 2.8972 -0.2243 H 0 0 0 0 0 0 -2.7216 1.4383 -0.6734 H 0 0 0 0 0 0 0.0483 1.2557 0.8200 H 0 0 0 0 0 0 1.7342 3.4278 0.9209 H 0 0 0 0 0 0 0.0975 5.5676 0.3395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 M END > ZINC03852013 > 17.2211 > 4.8176e-05 > 1 > ZINC03852013-2041 $$$$ ZINC03852105 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.9402 2.6935 0.0602 C 0 0 0 0 0 0 -3.6793 1.1942 0.1188 C 0 0 0 0 0 0 -4.6470 0.2835 0.0305 C 0 0 0 0 0 0 -4.0649 -1.3460 0.1954 S 0 0 0 0 0 0 -2.3518 -0.7079 0.4103 C 0 0 0 0 0 0 -1.2286 -1.3320 0.6027 N 0 0 0 0 0 0 -1.1733 -2.7148 0.6829 C 0 0 0 0 0 0 -2.0897 -3.5353 0.6080 O 0 0 0 0 0 0 0.1989 -3.2255 0.9945 C 0 0 0 0 0 0 1.2649 -2.9931 0.0986 C 0 0 0 0 0 0 2.5563 -3.4737 0.3931 C 0 0 0 0 0 0 2.7868 -4.1886 1.5846 C 0 0 0 0 0 0 1.7267 -4.4216 2.4823 C 0 0 0 0 0 0 0.4354 -3.9404 2.1883 C 0 0 0 0 0 0 -2.3912 0.6943 0.3211 N 0 0 0 0 0 0 -1.3078 1.5079 0.2870 C 0 0 0 0 0 0 -0.9253 2.1437 -0.9141 C 0 0 0 0 0 0 0.2067 2.9799 -0.9513 C 0 0 0 0 0 0 0.9775 3.1921 0.2167 C 0 0 0 0 0 0 0.6066 2.5378 1.4102 C 0 0 0 0 0 0 -0.5281 1.7055 1.4466 C 0 0 0 0 0 0 2.1463 4.0002 0.2503 N 0 0 0 0 0 0 2.5165 4.9879 -0.5827 C 0 0 0 0 0 0 1.8561 5.3854 -1.5385 O 0 0 0 0 0 0 3.8493 5.6543 -0.2707 C 0 0 0 0 0 0 -3.9600 3.0314 -0.9760 H 0 0 0 0 0 0 -4.9062 2.9253 0.5095 H 0 0 0 0 0 0 -3.1906 3.2743 0.5980 H 0 0 0 0 0 0 -5.6995 0.4801 -0.1084 H 0 0 0 0 0 0 1.0907 -2.4402 -0.8136 H 0 0 0 0 0 0 3.3689 -3.2926 -0.2953 H 0 0 0 0 0 0 3.7768 -4.5577 1.8100 H 0 0 0 0 0 0 1.9031 -4.9699 3.3963 H 0 0 0 0 0 0 -0.3761 -4.1216 2.8786 H 0 0 0 0 0 0 -1.4986 1.9881 -1.8162 H 0 0 0 0 0 0 0.4721 3.4388 -1.8919 H 0 0 0 0 0 0 1.1860 2.6674 2.3123 H 0 0 0 0 0 0 -0.7968 1.2071 2.3667 H 0 0 0 0 0 0 2.7616 3.8410 1.0313 H 0 0 0 0 0 0 4.6562 4.9215 -0.2772 H 0 0 0 0 0 0 4.0765 6.4148 -1.0186 H 0 0 0 0 0 0 3.8168 6.1380 0.7054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 15 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03852105 > 16.1918 > 8.29551e-05 > 1 > ZINC03852105-2042 $$$$ ZINC03852570 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.0530 0.1726 1.1959 C 0 0 0 0 0 0 0.2371 0.5527 0.4982 C 0 0 0 0 0 0 0.4835 0.1137 -0.8185 C 0 0 0 0 0 0 1.6835 0.4633 -1.4667 C 0 0 0 0 0 0 2.6614 1.2514 -0.8255 C 0 0 0 0 0 0 2.3931 1.6832 0.5071 C 0 0 0 0 0 0 1.1975 1.3395 1.1647 C 0 0 0 0 0 0 3.7456 2.6440 1.1004 S 0 0 0 0 0 0 4.5422 2.3983 -0.4571 C 0 0 0 0 0 0 3.8791 1.6595 -1.3559 N 0 0 0 0 0 0 5.8205 2.9602 -0.6926 N 0 0 0 0 0 0 6.5720 2.9835 -1.8069 C 0 0 0 0 0 0 6.2541 2.4942 -2.8883 O 0 0 0 0 0 0 7.9241 3.6802 -1.6745 C 0 0 0 0 0 0 7.9662 4.9853 -0.3981 S 0 0 0 0 0 0 9.6311 5.5094 -0.6249 C 0 0 0 0 0 0 10.5741 4.7950 -1.2243 N 0 0 0 0 0 0 11.7352 5.5649 -1.1691 C 0 0 0 0 0 0 11.4645 6.7478 -0.5237 C 0 0 0 0 0 0 10.1167 6.6832 -0.1948 N 0 0 0 0 0 0 9.2859 7.6011 0.4705 C 0 0 0 0 0 0 8.4218 8.4383 -0.2632 C 0 0 0 0 0 0 7.6022 9.3682 0.4083 C 0 0 0 0 0 0 7.6540 9.4658 1.8139 C 0 0 0 0 0 0 8.5270 8.6360 2.5470 C 0 0 0 0 0 0 9.3454 7.7062 1.8736 C 0 0 0 0 0 0 -1.8607 0.0360 0.4759 H 0 0 0 0 0 0 -0.9236 -0.7602 1.7456 H 0 0 0 0 0 0 -1.3608 0.9467 1.8995 H 0 0 0 0 0 0 -0.2453 -0.4935 -1.3372 H 0 0 0 0 0 0 1.8761 0.1296 -2.4747 H 0 0 0 0 0 0 1.0281 1.6814 2.1748 H 0 0 0 0 0 0 6.2352 3.4530 0.0836 H 0 0 0 0 0 0 8.6757 2.9238 -1.4470 H 0 0 0 0 0 0 8.1949 4.1171 -2.6365 H 0 0 0 0 0 0 12.6638 5.2088 -1.5923 H 0 0 0 0 0 0 12.1031 7.5894 -0.2913 H 0 0 0 0 0 0 8.3922 8.3550 -1.3392 H 0 0 0 0 0 0 6.9360 10.0045 -0.1564 H 0 0 0 0 0 0 7.0250 10.1793 2.3298 H 0 0 0 0 0 0 8.5709 8.7111 3.6240 H 0 0 0 0 0 0 10.0195 7.0663 2.4225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03852570 > -30.9568 > 0.00012585 > 1 > ZINC03852570-2043 $$$$ ZINC03852570 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.2536 2.3849 -0.3604 C 0 0 0 0 0 0 1.2598 2.4462 -0.4169 C 0 0 0 0 0 0 1.9165 2.5218 -1.6614 C 0 0 0 0 0 0 3.3227 2.5787 -1.7158 C 0 0 0 0 0 0 4.1010 2.5579 -0.5406 C 0 0 0 0 0 0 3.4167 2.4836 0.7080 C 0 0 0 0 0 0 2.0126 2.4279 0.7737 C 0 0 0 0 0 0 4.5861 2.4767 2.0252 S 0 0 0 0 0 0 5.8714 2.5806 0.8207 C 0 0 0 0 0 0 5.4891 2.6249 -0.4624 N 0 0 0 0 0 0 7.2258 2.6527 1.2346 N 0 0 0 0 0 0 8.3373 2.7934 0.4931 C 0 0 0 0 0 0 8.3759 2.8811 -0.7341 O 0 0 0 0 0 0 9.6494 2.9640 1.2549 C 0 0 0 0 0 0 10.2144 4.6973 1.2678 S 0 0 0 0 0 0 9.8918 5.3239 -0.3561 C 0 0 0 0 0 0 10.1340 5.7276 -2.5179 C 0 0 0 0 0 0 8.9274 6.2458 -2.1166 C 0 0 0 0 0 0 8.7972 5.9858 -0.7725 N 0 0 0 0 0 0 7.6696 6.3322 0.0043 C 0 0 0 0 0 0 6.3934 5.8637 -0.3754 C 0 0 0 0 0 0 5.2616 6.1901 0.3961 C 0 0 0 0 0 0 5.4005 6.9928 1.5443 C 0 0 0 0 0 0 6.6708 7.4704 1.9211 C 0 0 0 0 0 0 7.8052 7.1430 1.1527 C 0 0 0 0 0 0 -0.6606 1.9179 -1.2581 H 0 0 0 0 0 0 -0.5911 1.8032 0.4981 H 0 0 0 0 0 0 -0.6708 3.3892 -0.2794 H 0 0 0 0 0 0 1.3436 2.5339 -2.5787 H 0 0 0 0 0 0 3.8212 2.6294 -2.6710 H 0 0 0 0 0 0 1.5219 2.3686 1.7346 H 0 0 0 0 0 0 7.3566 2.6140 2.2337 H 0 0 0 0 0 0 9.5603 2.6021 2.2799 H 0 0 0 0 0 0 10.4085 2.3488 0.7706 H 0 0 0 0 0 0 10.6086 5.7090 -3.4915 H 0 0 0 0 0 0 8.1562 6.7609 -2.6767 H 0 0 0 0 0 0 6.2752 5.2281 -1.2429 H 0 0 0 0 0 0 4.2864 5.8196 0.1103 H 0 0 0 0 0 0 4.5304 7.2441 2.1358 H 0 0 0 0 0 0 6.7719 8.0900 2.8017 H 0 0 0 0 0 0 8.7728 7.5174 1.4559 H 0 0 0 0 0 0 10.7032 5.1691 -1.4042 N 0 3 0 0 0 0 11.5878 4.6769 -1.3725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 19 1 0 0 0 16 42 2 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03852570 > 5.34619 > 6.25806e-05 > 1 > ZINC03852570-2044 $$$$ ZINC03852585 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 9.6686 -6.6313 2.2915 C 0 0 0 0 0 0 8.9950 -6.5560 3.6477 C 0 0 0 0 0 0 8.1835 -7.6201 4.0964 C 0 0 0 0 0 0 7.5561 -7.5495 5.3570 C 0 0 0 0 0 0 7.7337 -6.4123 6.1706 C 0 0 0 0 0 0 8.5316 -5.3429 5.7215 C 0 0 0 0 0 0 9.1696 -5.4186 4.4662 C 0 0 0 0 0 0 8.7151 -4.2181 6.5453 N 0 0 0 0 0 0 9.5089 -4.0343 7.6700 C 0 0 0 0 0 0 9.2866 -2.7353 8.0600 C 0 0 0 0 0 0 8.3691 -2.1452 7.1919 N 0 0 0 0 0 0 8.0540 -3.0767 6.3017 C 0 0 0 0 0 0 6.9064 -2.8606 4.9838 S 0 0 0 0 0 0 6.7909 -1.0387 5.0250 C 0 0 0 0 0 0 5.8767 -0.4459 3.9547 C 0 0 0 0 0 0 6.0560 0.7110 3.5814 O 0 0 0 0 0 0 4.9152 -1.2597 3.4848 N 0 0 0 0 0 0 3.9168 -1.0261 2.5001 C 0 0 0 0 0 0 3.5211 0.2749 2.0736 C 0 0 0 0 0 0 2.5095 0.4431 1.1007 C 0 0 0 0 0 0 1.9053 -0.7086 0.5757 C 0 0 0 0 0 0 2.2753 -1.9701 0.9895 C 0 0 0 0 0 0 3.2763 -2.1657 1.9540 C 0 0 0 0 0 0 1.5365 -2.8998 0.3318 O 0 0 0 0 0 0 0.6817 -2.1783 -0.5185 C 0 0 0 0 0 0 0.9225 -0.8044 -0.3547 O 0 0 0 0 0 0 9.0005 -6.2548 1.5161 H 0 0 0 0 0 0 10.5826 -6.0362 2.2727 H 0 0 0 0 0 0 9.9346 -7.6597 2.0441 H 0 0 0 0 0 0 8.0399 -8.4952 3.4764 H 0 0 0 0 0 0 6.9380 -8.3660 5.7012 H 0 0 0 0 0 0 7.2593 -6.3470 7.1379 H 0 0 0 0 0 0 9.7843 -4.5921 4.1428 H 0 0 0 0 0 0 10.1471 -4.8001 8.0898 H 0 0 0 0 0 0 9.7077 -2.1842 8.8890 H 0 0 0 0 0 0 7.7904 -0.6180 4.9082 H 0 0 0 0 0 0 6.4245 -0.7207 6.0014 H 0 0 0 0 0 0 4.9727 -2.1962 3.8581 H 0 0 0 0 0 0 3.9761 1.1632 2.4853 H 0 0 0 0 0 0 2.2082 1.4267 0.7732 H 0 0 0 0 0 0 3.5428 -3.1669 2.2572 H 0 0 0 0 0 0 -0.3566 -2.3995 -0.2681 H 0 0 0 0 0 0 0.8711 -2.4612 -1.5546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03852585 > -1.86855 > 7.25219e-05 > 1 > ZINC03852585-2045 $$$$ ZINC03852585 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 7.4394 -7.3620 3.1035 C 0 0 0 0 0 0 6.9359 -6.1205 3.8124 C 0 0 0 0 0 0 5.5606 -5.8111 3.7972 C 0 0 0 0 0 0 5.0868 -4.6627 4.4585 C 0 0 0 0 0 0 5.9860 -3.8164 5.1338 C 0 0 0 0 0 0 7.3649 -4.1183 5.1498 C 0 0 0 0 0 0 7.8370 -5.2765 4.4938 C 0 0 0 0 0 0 8.2574 -3.2595 5.8294 N 0 0 0 0 0 0 8.1346 -2.9004 7.1514 C 0 0 0 0 0 0 9.1627 -2.0365 7.4379 C 0 0 0 0 0 0 9.3291 -2.6304 5.3128 C 0 0 0 0 0 0 9.9246 -2.7016 3.6478 S 0 0 0 0 0 0 9.1379 -1.3077 2.7774 C 0 0 0 0 0 0 7.6548 -1.1862 3.1167 C 0 0 0 0 0 0 7.3463 -0.7527 4.2270 O 0 0 0 0 0 0 6.7846 -1.6534 2.2072 N 0 0 0 0 0 0 5.3729 -1.7633 2.3194 C 0 0 0 0 0 0 4.5880 -0.8938 3.1304 C 0 0 0 0 0 0 3.1865 -1.0545 3.2171 C 0 0 0 0 0 0 2.5974 -2.0877 2.4737 C 0 0 0 0 0 0 3.3482 -2.9203 1.6725 C 0 0 0 0 0 0 4.7405 -2.7814 1.5643 C 0 0 0 0 0 0 2.5370 -3.8257 1.0701 O 0 0 0 0 0 0 1.2343 -3.5214 1.5015 C 0 0 0 0 0 0 1.2905 -2.4415 2.3987 O 0 0 0 0 0 0 6.8252 -7.5884 2.2310 H 0 0 0 0 0 0 8.4674 -7.2336 2.7632 H 0 0 0 0 0 0 7.4051 -8.2208 3.7748 H 0 0 0 0 0 0 4.8612 -6.4521 3.2772 H 0 0 0 0 0 0 4.0321 -4.4240 4.4337 H 0 0 0 0 0 0 5.6091 -2.9243 5.6146 H 0 0 0 0 0 0 8.8894 -5.5229 4.5065 H 0 0 0 0 0 0 7.3320 -3.2778 7.7738 H 0 0 0 0 0 0 9.4216 -1.5227 8.3560 H 0 0 0 0 0 0 9.2852 -1.4193 1.7025 H 0 0 0 0 0 0 9.6345 -0.3814 3.0678 H 0 0 0 0 0 0 7.1845 -2.0680 1.3786 H 0 0 0 0 0 0 5.0421 -0.0899 3.6907 H 0 0 0 0 0 0 2.5828 -0.4017 3.8304 H 0 0 0 0 0 0 5.2977 -3.4575 0.9330 H 0 0 0 0 0 0 0.7966 -4.3892 1.9967 H 0 0 0 0 0 0 0.6179 -3.2507 0.6428 H 0 0 0 0 0 0 9.8812 -1.8957 6.2805 N 0 3 0 0 0 0 10.6976 -1.3094 6.1551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 43 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03852585 > 31.2126 > 0.000102832 > 1 > ZINC03852585-2046 $$$$ ZINC03852591 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.3909 4.1855 -3.1372 C 0 0 0 0 0 0 1.3507 3.6851 -2.1543 C 0 0 0 0 0 0 0.9614 2.3284 -2.1637 C 0 0 0 0 0 0 -0.0074 1.8630 -1.2513 C 0 0 0 0 0 0 -0.5939 2.7540 -0.3298 C 0 0 0 0 0 0 -0.2179 4.1106 -0.3255 C 0 0 0 0 0 0 0.7599 4.5739 -1.2296 C 0 0 0 0 0 0 -0.7972 4.9909 0.6054 N 0 0 0 0 0 0 -0.5391 5.1866 1.9559 C 0 0 0 0 0 0 -1.4120 6.1720 2.3504 C 0 0 0 0 0 0 -2.1892 6.5613 1.2604 N 0 0 0 0 0 0 -1.7841 5.8211 0.2368 C 0 0 0 0 0 0 -2.4516 5.8980 -1.3913 S 0 0 0 0 0 0 -3.5989 7.2998 -1.1529 C 0 0 0 0 0 0 -4.3884 7.6985 -2.3996 C 0 0 0 0 0 0 -5.0404 8.7399 -2.3885 O 0 0 0 0 0 0 -4.3175 6.8598 -3.4448 N 0 0 0 0 0 0 -4.9323 6.9609 -4.7107 C 0 0 0 0 0 0 -4.6752 5.9815 -5.5848 N 0 0 0 0 0 0 -5.3558 6.2313 -6.7741 C 0 0 0 0 0 0 -5.3394 5.4290 -7.9353 C 0 0 0 0 0 0 -6.0726 5.7876 -9.0840 C 0 0 0 0 0 0 -6.8417 6.9668 -9.0894 C 0 0 0 0 0 0 -6.8784 7.7880 -7.9465 C 0 0 0 0 0 0 -6.1427 7.4209 -6.8045 C 0 0 0 0 0 0 -6.0136 8.2555 -5.2594 S 0 0 0 0 0 0 1.9161 4.4725 -4.0762 H 0 0 0 0 0 0 2.9195 5.0542 -2.7426 H 0 0 0 0 0 0 3.1304 3.4126 -3.3501 H 0 0 0 0 0 0 1.4045 1.6390 -2.8703 H 0 0 0 0 0 0 -0.3028 0.8239 -1.2574 H 0 0 0 0 0 0 -1.3365 2.4096 0.3738 H 0 0 0 0 0 0 1.0403 5.6162 -1.2055 H 0 0 0 0 0 0 0.2116 4.6413 2.5119 H 0 0 0 0 0 0 -1.5433 6.6261 3.3224 H 0 0 0 0 0 0 -4.3088 7.0514 -0.3633 H 0 0 0 0 0 0 -3.0331 8.1666 -0.8095 H 0 0 0 0 0 0 -3.7311 6.0519 -3.3001 H 0 0 0 0 0 0 -4.7502 4.5256 -7.9298 H 0 0 0 0 0 0 -6.0448 5.1567 -9.9615 H 0 0 0 0 0 0 -7.4045 7.2409 -9.9722 H 0 0 0 0 0 0 -7.4647 8.6954 -7.9369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03852591 > -28.9568 > 0.00012625 > 1 > ZINC03852591-2047 $$$$ ZINC03852591 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.6205 2.6885 -3.5757 C 0 0 0 0 0 0 -0.5871 3.3538 -2.9463 C 0 0 0 0 0 0 -1.8672 3.1551 -3.5021 C 0 0 0 0 0 0 -2.9934 3.7656 -2.9199 C 0 0 0 0 0 0 -2.8433 4.5820 -1.7831 C 0 0 0 0 0 0 -1.5632 4.7934 -1.2263 C 0 0 0 0 0 0 -0.4366 4.1678 -1.8047 C 0 0 0 0 0 0 -1.4267 5.6304 -0.0951 N 0 0 0 0 0 0 -2.1502 5.4899 1.0666 C 0 0 0 0 0 0 -1.7668 6.5005 1.9132 C 0 0 0 0 0 0 -0.6214 6.7022 0.0305 C 0 0 0 0 0 0 0.5041 7.3587 -1.1672 S 0 0 0 0 0 0 -0.4363 8.5920 -2.1222 C 0 0 0 0 0 0 -1.8247 8.0863 -2.5031 C 0 0 0 0 0 0 -2.6835 8.0330 -1.6229 O 0 0 0 0 0 0 -1.9804 7.6444 -3.7587 N 0 0 0 0 0 0 -3.1294 7.0734 -4.3454 C 0 0 0 0 0 0 -2.9619 6.4895 -5.5335 N 0 0 0 0 0 0 -4.1738 5.9497 -5.9607 C 0 0 0 0 0 0 -4.4021 5.2373 -7.1563 C 0 0 0 0 0 0 -5.6783 4.7326 -7.4751 C 0 0 0 0 0 0 -6.7559 4.9339 -6.5920 C 0 0 0 0 0 0 -6.5606 5.6408 -5.3907 C 0 0 0 0 0 0 -5.2817 6.1396 -5.0805 C 0 0 0 0 0 0 -4.7647 7.0453 -3.6610 S 0 0 0 0 0 0 0.5061 2.6216 -4.6585 H 0 0 0 0 0 0 1.5335 3.2487 -3.3714 H 0 0 0 0 0 0 0.7429 1.6782 -3.1840 H 0 0 0 0 0 0 -1.9916 2.5334 -4.3787 H 0 0 0 0 0 0 -3.9717 3.6149 -3.3557 H 0 0 0 0 0 0 -3.7153 5.0634 -1.3629 H 0 0 0 0 0 0 0.5480 4.3119 -1.3826 H 0 0 0 0 0 0 -2.8760 4.6957 1.1958 H 0 0 0 0 0 0 -2.0959 6.7490 2.9151 H 0 0 0 0 0 0 -0.5512 9.4944 -1.5207 H 0 0 0 0 0 0 0.1325 8.8764 -3.0084 H 0 0 0 0 0 0 -1.1767 7.6730 -4.3667 H 0 0 0 0 0 0 -3.5788 5.0843 -7.8372 H 0 0 0 0 0 0 -5.8315 4.1930 -8.4001 H 0 0 0 0 0 0 -7.7363 4.5489 -6.8433 H 0 0 0 0 0 0 -7.3861 5.8048 -4.7130 H 0 0 0 0 0 0 -0.8197 7.2265 1.2415 N 0 3 0 0 0 0 -0.3446 8.0507 1.5899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 42 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03852591 > 4.23881 > 0.000136316 > 1 > ZINC03852591-2048 $$$$ ZINC03852615 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.0703 3.9234 4.4712 C 0 0 0 0 0 0 1.1270 2.8789 3.3675 C 0 0 0 0 0 0 0.1182 1.8950 3.3247 C 0 0 0 0 0 0 0.1205 0.9129 2.3207 C 0 0 0 0 0 0 1.1368 0.9066 1.3513 C 0 0 0 0 0 0 2.1614 1.8771 1.3845 C 0 0 0 0 0 0 2.1623 2.8777 2.3966 C 0 0 0 0 0 0 3.2479 3.9493 2.4530 C 0 0 0 0 0 0 3.1646 1.8274 0.3879 N 0 0 0 0 0 0 3.3967 2.8090 -0.5475 C 0 0 0 0 0 0 4.4625 2.4013 -1.3113 C 0 0 0 0 0 0 4.0441 0.8300 0.1893 C 0 0 0 0 0 0 4.1679 -0.6814 1.1018 S 0 0 0 0 0 0 5.6284 -0.5137 2.1735 C 0 0 0 0 0 0 5.7455 0.8872 2.7659 C 0 0 0 0 0 0 6.1396 1.7950 2.0339 O 0 0 0 0 0 0 5.3059 1.0506 4.0209 N 0 0 0 0 0 0 5.3107 2.2320 4.7910 C 0 0 0 0 0 0 4.5154 2.2522 5.8621 N 0 0 0 0 0 0 4.6275 3.4860 6.5003 C 0 0 0 0 0 0 3.9306 3.9017 7.6537 C 0 0 0 0 0 0 4.1222 5.1859 8.2008 C 0 0 0 0 0 0 5.0210 6.0829 7.5933 C 0 0 0 0 0 0 5.7311 5.6981 6.4406 C 0 0 0 0 0 0 5.5319 4.4138 5.9010 C 0 0 0 0 0 0 6.2793 3.6839 4.4824 S 0 0 0 0 0 0 1.1660 4.9304 4.0644 H 0 0 0 0 0 0 0.1248 3.8801 5.0130 H 0 0 0 0 0 0 1.8710 3.7604 5.1931 H 0 0 0 0 0 0 -0.6708 1.8893 4.0647 H 0 0 0 0 0 0 -0.6610 0.1660 2.2964 H 0 0 0 0 0 0 1.1210 0.1445 0.5851 H 0 0 0 0 0 0 2.9248 4.8413 1.9164 H 0 0 0 0 0 0 3.4698 4.2428 3.4781 H 0 0 0 0 0 0 4.1916 3.6140 2.0263 H 0 0 0 0 0 0 2.8002 3.7127 -0.5842 H 0 0 0 0 0 0 4.9683 2.8844 -2.1387 H 0 0 0 0 0 0 5.5926 -1.2691 2.9595 H 0 0 0 0 0 0 6.5246 -0.7158 1.5860 H 0 0 0 0 0 0 4.8891 0.2546 4.4792 H 0 0 0 0 0 0 3.2441 3.2146 8.1246 H 0 0 0 0 0 0 3.5818 5.4820 9.0899 H 0 0 0 0 0 0 5.1697 7.0670 8.0201 H 0 0 0 0 0 0 6.4282 6.3802 5.9751 H 0 0 0 0 0 0 4.8347 1.1743 -0.8295 N 0 3 0 0 0 0 5.6062 0.6123 -1.1681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 45 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03852615 > 3.93556 > 0.000115256 > 1 > ZINC03852615-2049 $$$$ ZINC03852660 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 7.5542 -5.8867 5.8650 C 0 0 0 0 0 0 7.0708 -7.0989 5.3328 C 0 0 0 0 0 0 7.6450 -7.6296 4.1610 C 0 0 0 0 0 0 8.7024 -6.9538 3.5210 C 0 0 0 0 0 0 9.1854 -5.7413 4.0528 C 0 0 0 0 0 0 8.6044 -5.2054 5.2183 C 0 0 0 0 0 0 9.0993 -4.0056 5.7511 N 0 0 0 0 0 0 10.2154 -3.7497 6.5369 C 0 0 0 0 0 0 10.1980 -2.3930 6.7566 C 0 0 0 0 0 0 9.0946 -1.8368 6.1107 N 0 0 0 0 0 0 8.4678 -2.8451 5.5203 C 0 0 0 0 0 0 7.0104 -2.6922 4.5450 S 0 0 0 0 0 0 6.4936 -1.0318 5.1006 C 0 0 0 0 0 0 5.1882 -0.5456 4.4753 C 0 0 0 0 0 0 4.4704 0.2297 5.1025 O 0 0 0 0 0 0 4.9130 -1.0188 3.2474 N 0 0 0 0 0 0 3.7990 -0.7709 2.3997 C 0 0 0 0 0 0 2.9220 0.3413 2.5577 C 0 0 0 0 0 0 1.8393 0.5432 1.6716 C 0 0 0 0 0 0 1.6614 -0.3800 0.6310 C 0 0 0 0 0 0 2.5105 -1.4528 0.4650 C 0 0 0 0 0 0 3.5932 -1.6769 1.3299 C 0 0 0 0 0 0 2.1193 -2.1807 -0.6118 O 0 0 0 0 0 0 0.9850 -1.5284 -1.1236 C 0 0 0 0 0 0 0.7096 -0.3988 -0.3357 O 0 0 0 0 0 0 7.1824 -8.7920 3.6510 F 0 0 0 0 0 0 7.1239 -5.4694 6.7628 H 0 0 0 0 0 0 6.2620 -7.6226 5.8205 H 0 0 0 0 0 0 9.1403 -7.3674 2.6246 H 0 0 0 0 0 0 9.9960 -5.2134 3.5738 H 0 0 0 0 0 0 10.9076 -4.5107 6.8718 H 0 0 0 0 0 0 10.8852 -1.7783 7.3207 H 0 0 0 0 0 0 7.2752 -0.3095 4.8638 H 0 0 0 0 0 0 6.3862 -1.0393 6.1860 H 0 0 0 0 0 0 5.5810 -1.7039 2.9262 H 0 0 0 0 0 0 3.0642 1.0602 3.3505 H 0 0 0 0 0 0 1.1712 1.3832 1.7890 H 0 0 0 0 0 0 4.2401 -2.5266 1.1723 H 0 0 0 0 0 0 0.1309 -2.2064 -1.1009 H 0 0 0 0 0 0 1.1728 -1.2191 -2.1525 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03852660 > -20.9247 > 6.62827e-05 > 1 > ZINC03852660-2050 $$$$ ZINC03852660 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 5.7632 -3.7866 4.8567 C 0 0 0 0 0 0 4.8109 -4.5126 4.1147 C 0 0 0 0 0 0 5.2112 -5.6213 3.3465 C 0 0 0 0 0 0 6.5644 -6.0085 3.3230 C 0 0 0 0 0 0 7.5212 -5.2860 4.0638 C 0 0 0 0 0 0 7.1233 -4.1672 4.8292 C 0 0 0 0 0 0 8.0704 -3.4273 5.5738 N 0 0 0 0 0 0 7.9937 -3.2078 6.9297 C 0 0 0 0 0 0 9.0685 -2.4279 7.2794 C 0 0 0 0 0 0 9.1595 -2.7940 5.0991 C 0 0 0 0 0 0 9.7128 -2.7113 3.4204 S 0 0 0 0 0 0 8.9841 -1.1901 2.7305 C 0 0 0 0 0 0 7.5059 -1.0593 3.0860 C 0 0 0 0 0 0 7.2108 -0.7750 4.2470 O 0 0 0 0 0 0 6.6205 -1.3605 2.1226 N 0 0 0 0 0 0 5.2075 -1.4558 2.2314 C 0 0 0 0 0 0 4.4472 -0.6980 3.1684 C 0 0 0 0 0 0 3.0439 -0.8463 3.2498 C 0 0 0 0 0 0 2.4282 -1.7523 2.3739 C 0 0 0 0 0 0 3.1549 -2.4713 1.4501 C 0 0 0 0 0 0 4.5483 -2.3424 1.3449 C 0 0 0 0 0 0 2.3213 -3.2654 0.7331 O 0 0 0 0 0 0 1.0307 -3.0172 1.2308 C 0 0 0 0 0 0 1.1148 -2.0724 2.2680 O 0 0 0 0 0 0 4.2983 -6.3123 2.6290 F 0 0 0 0 0 0 5.4418 -2.9223 5.4213 H 0 0 0 0 0 0 3.7715 -4.2147 4.1188 H 0 0 0 0 0 0 6.8609 -6.8637 2.7322 H 0 0 0 0 0 0 8.5553 -5.5990 4.0334 H 0 0 0 0 0 0 7.1885 -3.6121 7.5317 H 0 0 0 0 0 0 9.3721 -2.0292 8.2402 H 0 0 0 0 0 0 9.1296 -1.1737 1.6497 H 0 0 0 0 0 0 9.5143 -0.3260 3.1323 H 0 0 0 0 0 0 7.0052 -1.6537 1.2366 H 0 0 0 0 0 0 4.9216 0.0098 3.8319 H 0 0 0 0 0 0 2.4585 -0.2787 3.9582 H 0 0 0 0 0 0 5.0840 -2.9291 0.6134 H 0 0 0 0 0 0 0.5985 -3.9441 1.6107 H 0 0 0 0 0 0 0.3979 -2.6284 0.4316 H 0 0 0 0 0 0 9.7675 -2.1949 6.1250 N 0 3 0 0 0 0 10.6095 -1.6375 6.0422 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 40 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03852660 > 30.5781 > 0.000114251 > 1 > ZINC03852660-2051 $$$$ ZINC03852698 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.5728 2.3173 -3.3692 C 0 0 0 0 0 0 3.5234 2.3927 -2.2793 C 0 0 0 0 0 0 3.0524 1.2230 -1.6627 C 0 0 0 0 0 0 2.0858 1.3129 -0.6483 C 0 0 0 0 0 0 1.5587 2.5596 -0.2452 C 0 0 0 0 0 0 2.0250 3.7588 -0.8694 C 0 0 0 0 0 0 3.0162 3.6408 -1.8753 C 0 0 0 0 0 0 1.6118 5.1979 -0.4941 C 0 0 2 0 0 0 2.5312 5.5485 -0.0194 H 0 0 0 0 0 0 0.5221 5.3684 0.4832 N 0 0 0 0 0 0 -0.6562 4.5221 0.2690 C 0 0 0 0 0 0 -0.4667 3.2258 1.0320 C 0 0 0 0 0 0 -1.3042 2.8838 1.8583 O 0 0 0 0 0 0 0.6115 2.4738 0.8059 N 0 0 0 0 0 0 0.5595 6.3974 1.3749 C 0 0 0 0 0 0 1.4968 7.1928 1.4281 O 0 0 0 0 0 0 -0.5590 6.4643 2.3035 C 0 0 0 0 0 0 -0.4397 6.2711 3.6355 C 0 0 0 0 0 0 0.7405 5.8735 4.4293 C 0 0 0 0 0 0 1.6930 4.9324 3.9732 C 0 0 0 0 0 0 2.8086 4.5989 4.7655 C 0 0 0 0 0 0 2.9856 5.2032 6.0239 C 0 0 0 0 0 0 2.0432 6.1393 6.4884 C 0 0 0 0 0 0 0.9281 6.4705 5.6940 C 0 0 0 0 0 0 1.3979 6.1102 -1.7101 C 0 0 0 0 0 0 0.6195 5.6827 -2.8109 C 0 0 0 0 0 0 0.4226 6.5310 -3.9182 C 0 0 0 0 0 0 0.9982 7.8145 -3.9347 C 0 0 0 0 0 0 1.7727 8.2492 -2.8439 C 0 0 0 0 0 0 1.9725 7.4010 -1.7371 C 0 0 0 0 0 0 0.8076 8.6285 -4.9989 F 0 0 0 0 0 0 4.1059 2.4227 -4.3488 H 0 0 0 0 0 0 5.3076 3.1143 -3.2516 H 0 0 0 0 0 0 5.1034 1.3651 -3.3429 H 0 0 0 0 0 0 3.4325 0.2554 -1.9576 H 0 0 0 0 0 0 1.7450 0.3989 -0.1831 H 0 0 0 0 0 0 3.4055 4.5313 -2.3491 H 0 0 0 0 0 0 -1.6034 4.9870 0.5393 H 0 0 0 0 0 0 -0.7656 4.2769 -0.7859 H 0 0 0 0 0 0 0.6270 1.6274 1.3536 H 0 0 0 0 0 0 -1.5320 6.7200 1.9130 H 0 0 0 0 0 0 -1.3420 6.3906 4.2171 H 0 0 0 0 0 0 1.5718 4.4421 3.0203 H 0 0 0 0 0 0 3.5282 3.8776 4.4068 H 0 0 0 0 0 0 3.8421 4.9493 6.6316 H 0 0 0 0 0 0 2.1762 6.6070 7.4530 H 0 0 0 0 0 0 0.2162 7.1965 6.0591 H 0 0 0 0 0 0 0.1815 4.6955 -2.8201 H 0 0 0 0 0 0 -0.1678 6.2002 -4.7597 H 0 0 0 0 0 0 2.2111 9.2361 -2.8580 H 0 0 0 0 0 0 2.5647 7.7515 -0.9030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03852698 > 8_R_10_6_25_9 > 10.0138 > 8.60374e-05 > 1 > 8_R_10_6_25_9 > 8_R_10_6_25_9 > ZINC03852698-2052 $$$$ ZINC03852701 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.8143 -4.2674 0.4879 C 0 0 0 0 0 0 3.5803 -3.4322 0.2159 C 0 0 0 0 0 0 2.4099 -4.0324 -0.2794 C 0 0 0 0 0 0 1.2708 -3.2472 -0.5283 C 0 0 0 0 0 0 1.2774 -1.8537 -0.2989 C 0 0 0 0 0 0 2.4651 -1.2443 0.1943 C 0 0 0 0 0 0 3.6014 -2.0451 0.4498 C 0 0 0 0 0 0 2.5802 0.2489 0.4590 C 0 0 1 0 0 0 3.6509 0.4616 0.4689 H 0 0 0 0 0 0 1.9633 1.0163 -0.6338 N 0 0 0 0 0 0 0.5294 1.2959 -0.4794 C 0 0 0 0 0 0 -0.3813 0.0703 -0.5910 C 0 0 0 0 0 0 -1.5764 0.2785 -0.7644 O 0 0 0 0 0 0 0.0327 -1.2072 -0.5455 N 0 0 0 0 0 0 2.7025 1.3848 -1.7157 C 0 0 0 0 0 0 3.9270 1.2676 -1.7418 O 0 0 0 0 0 0 1.9375 1.8420 -2.8695 C 0 0 0 0 0 0 2.2740 2.8911 -3.6530 C 0 0 0 0 0 0 3.3653 3.8772 -3.5183 C 0 0 0 0 0 0 3.8204 4.3583 -2.2686 C 0 0 0 0 0 0 4.8713 5.2936 -2.1989 C 0 0 0 0 0 0 5.4807 5.7590 -3.3787 C 0 0 0 0 0 0 5.0361 5.2873 -4.6277 C 0 0 0 0 0 0 3.9850 4.3520 -4.6941 C 0 0 0 0 0 0 2.1751 0.6922 1.8705 C 0 0 0 0 0 0 2.5357 1.9866 2.3083 C 0 0 0 0 0 0 2.1732 2.4343 3.5937 C 0 0 0 0 0 0 1.4468 1.5916 4.4543 C 0 0 0 0 0 0 1.0836 0.3009 4.0291 C 0 0 0 0 0 0 1.4455 -0.1492 2.7441 C 0 0 0 0 0 0 1.0982 2.0220 5.6890 F 0 0 0 0 0 0 5.5018 -4.2077 -0.3562 H 0 0 0 0 0 0 5.3327 -3.9120 1.3789 H 0 0 0 0 0 0 4.5547 -5.3146 0.6458 H 0 0 0 0 0 0 2.3782 -5.0961 -0.4671 H 0 0 0 0 0 0 0.3815 -3.7368 -0.8985 H 0 0 0 0 0 0 4.5068 -1.5891 0.8251 H 0 0 0 0 0 0 0.1597 2.0593 -1.1632 H 0 0 0 0 0 0 0.3369 1.7450 0.4933 H 0 0 0 0 0 0 -0.7370 -1.8371 -0.7101 H 0 0 0 0 0 0 1.0584 1.2790 -3.1463 H 0 0 0 0 0 0 1.6283 3.0703 -4.5003 H 0 0 0 0 0 0 3.3634 4.0243 -1.3503 H 0 0 0 0 0 0 5.2105 5.6526 -1.2383 H 0 0 0 0 0 0 6.2886 6.4744 -3.3257 H 0 0 0 0 0 0 5.5035 5.6393 -5.5357 H 0 0 0 0 0 0 3.6590 3.9928 -5.6594 H 0 0 0 0 0 0 3.0945 2.6424 1.6557 H 0 0 0 0 0 0 2.4508 3.4241 3.9250 H 0 0 0 0 0 0 0.5260 -0.3426 4.6934 H 0 0 0 0 0 0 1.1527 -1.1444 2.4431 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03852701 > 8_S_10_6_25_9 > 10.2959 > 9.67423e-05 > 1 > 8_S_10_6_25_9 > 8_S_10_6_25_9 > ZINC03852701-2053 $$$$ ZINC03852816 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 -0.1332 1.2095 -1.4459 C 0 0 0 0 0 0 -1.2105 1.8041 -0.9053 C 0 0 0 0 0 0 -2.3709 1.1903 -0.2964 C 0 0 0 0 0 0 -2.6131 -0.0803 0.0984 C 0 0 0 0 0 0 -1.6825 -1.2184 0.1486 C 0 0 0 0 0 0 -0.4365 -1.0838 0.8112 C 0 0 0 0 0 0 0.4177 -2.1959 0.8558 C 0 0 0 0 0 0 0.0670 -3.4002 0.2853 C 0 0 0 0 0 0 -1.1633 -3.5734 -0.3660 C 0 0 0 0 0 0 -2.0438 -2.4691 -0.4278 C 0 0 0 0 0 0 -3.5634 -2.6662 -1.2275 Cl 0 0 0 0 0 0 1.0655 -4.3002 0.4717 O 0 0 0 0 0 0 2.0650 -3.6219 1.1891 C 0 0 0 0 0 0 1.6475 -2.3004 1.4193 O 0 0 0 0 0 0 -3.3608 2.2446 -0.1205 C 0 0 0 0 0 0 -4.5051 2.1330 0.3207 O 0 0 0 0 0 0 -2.7570 3.3925 -0.5137 N 0 0 0 0 0 0 -1.4596 3.1466 -0.9485 N 0 0 0 0 0 0 -1.1290 3.6838 -1.7373 H 0 0 0 0 0 0 -3.2836 4.7176 -0.5263 C 0 0 0 0 0 0 -4.6555 4.9660 -0.7671 C 0 0 0 0 0 0 -5.1495 6.2841 -0.8018 C 0 0 0 0 0 0 -4.2782 7.3725 -0.6005 C 0 0 0 0 0 0 -4.7686 8.6941 -0.6341 C 0 0 0 0 0 0 -3.8921 9.7778 -0.4305 C 0 0 0 0 0 0 -2.5238 9.5435 -0.1924 C 0 0 0 0 0 0 -2.0291 8.2250 -0.1580 C 0 0 0 0 0 0 -2.9023 7.1362 -0.3624 C 0 0 0 0 0 0 -2.4125 5.8146 -0.3294 C 0 0 0 0 0 0 -0.0104 0.1379 -1.4584 H 0 0 0 0 0 0 0.6502 1.7899 -1.9109 H 0 0 0 0 0 0 -3.5828 -0.2869 0.5320 H 0 0 0 0 0 0 -0.1457 -0.1505 1.2706 H 0 0 0 0 0 0 -1.4293 -4.5227 -0.8056 H 0 0 0 0 0 0 2.2351 -4.1232 2.1428 H 0 0 0 0 0 0 2.9916 -3.6189 0.6137 H 0 0 0 0 0 0 -5.3437 4.1494 -0.9317 H 0 0 0 0 0 0 -6.2008 6.4524 -0.9840 H 0 0 0 0 0 0 -5.8171 8.8825 -0.8142 H 0 0 0 0 0 0 -4.2706 10.7895 -0.4556 H 0 0 0 0 0 0 -1.8533 10.3758 -0.0346 H 0 0 0 0 0 0 -0.9784 8.0558 0.0274 H 0 0 0 0 0 0 -1.3640 5.6448 -0.1348 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 M END > ZINC03852816 > 61.927 > 0.000102108 > 1 > ZINC03852816-2054 $$$$ ZINC03852841 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.1399 3.2104 -0.6079 C 0 0 0 0 0 0 1.0611 1.7394 -0.3160 C 0 0 0 0 0 0 2.1081 0.7930 -0.0938 C 0 0 0 0 0 0 1.4433 -0.3705 0.1930 C 0 0 0 0 0 0 0.0856 -0.1049 0.0928 N 0 0 0 0 0 0 -0.1331 1.1929 -0.2043 N 0 0 0 0 0 0 -1.0194 -0.9703 0.2783 C 0 0 0 0 0 0 -1.0545 -2.2385 -0.3419 C 0 0 0 0 0 0 -2.1592 -3.0919 -0.1499 C 0 0 0 0 0 0 -3.2368 -2.6792 0.6578 C 0 0 0 0 0 0 -3.2128 -1.4101 1.2682 C 0 0 0 0 0 0 -2.1084 -0.5568 1.0757 C 0 0 0 0 0 0 1.9902 -1.7160 0.5553 C 0 0 0 0 0 0 3.5357 0.9588 -0.1538 C 0 0 0 0 0 0 4.2146 1.6632 -1.0793 C 0 0 0 0 0 0 5.6399 1.8710 -1.1069 C 0 0 0 0 0 0 6.4841 1.4668 -0.3070 O 0 0 0 0 0 0 5.8468 2.6113 -2.2163 N 0 0 0 0 0 0 4.6958 2.8714 -2.9048 C 0 0 0 0 0 0 4.4445 3.6991 -4.3266 S 0 0 0 0 0 0 3.7187 2.2863 -2.1933 N 0 0 0 0 0 0 7.1454 3.0492 -2.6062 C 0 0 0 0 0 0 8.1162 2.1097 -3.0226 C 0 0 0 0 0 0 9.4028 2.5401 -3.4001 C 0 0 0 0 0 0 9.7284 3.9095 -3.3625 C 0 0 0 0 0 0 8.7672 4.8497 -2.9448 C 0 0 0 0 0 0 7.4802 4.4223 -2.5652 C 0 0 0 0 0 0 0.3314 3.7509 -0.1147 H 0 0 0 0 0 0 2.0771 3.6376 -0.2526 H 0 0 0 0 0 0 1.0583 3.4047 -1.6769 H 0 0 0 0 0 0 -0.2419 -2.5548 -0.9780 H 0 0 0 0 0 0 -2.1834 -4.0604 -0.6279 H 0 0 0 0 0 0 -4.0858 -3.3320 0.8026 H 0 0 0 0 0 0 -4.0422 -1.0874 1.8806 H 0 0 0 0 0 0 -2.0919 0.4197 1.5382 H 0 0 0 0 0 0 2.0776 -2.3485 -0.3275 H 0 0 0 0 0 0 2.9794 -1.6300 1.0036 H 0 0 0 0 0 0 1.3497 -2.2214 1.2784 H 0 0 0 0 0 0 4.1214 0.5284 0.6479 H 0 0 0 0 0 0 2.7506 2.2620 -2.4737 H 0 0 0 0 0 0 7.8801 1.0559 -3.0523 H 0 0 0 0 0 0 10.1409 1.8182 -3.7181 H 0 0 0 0 0 0 10.7156 4.2387 -3.6537 H 0 0 0 0 0 0 9.0159 5.9006 -2.9169 H 0 0 0 0 0 0 6.7506 5.1541 -2.2494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03852841 > 34.3336 > 5.25293e-05 > 1 > ZINC03852841-2055 $$$$ ZINC03852883 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.0345 -1.2615 -2.0780 C 0 0 0 0 0 0 4.6359 -0.3491 -1.0159 C 0 0 0 0 0 0 5.3419 -0.8565 -0.1484 O 0 0 0 0 0 0 4.3457 0.9587 -1.1349 N 0 0 0 0 0 0 4.7033 1.9814 -0.3305 C 0 0 0 0 0 0 5.3393 1.8524 0.7177 O 0 0 0 0 0 0 4.3549 3.2929 -0.8878 C 0 0 0 0 0 0 5.3061 4.2417 -0.7455 C 0 0 0 0 0 0 5.1188 5.6262 -1.1809 C 0 0 0 0 0 0 6.0125 6.6951 -0.8988 C 0 0 0 0 0 0 7.2103 6.5102 -0.1650 C 0 0 0 0 0 0 8.0712 7.5947 0.0913 C 0 0 0 0 0 0 7.7491 8.8800 -0.3791 C 0 0 0 0 0 0 6.5614 9.0821 -1.1046 C 0 0 0 0 0 0 5.6943 8.0004 -1.3634 C 0 0 0 0 0 0 4.5054 8.2280 -2.0843 C 0 0 0 0 0 0 3.6251 7.1642 -2.3467 C 0 0 0 0 0 0 3.9288 5.8673 -1.8947 C 0 0 0 0 0 0 3.0545 4.8459 -2.1885 O 0 0 0 0 0 0 2.9981 3.6778 -1.4517 C 0 0 0 0 0 0 1.8739 3.0705 -1.4270 N 0 0 0 0 0 0 1.5602 1.9898 -0.6001 C 0 0 0 0 0 0 1.5340 2.1448 0.8041 C 0 0 0 0 0 0 1.1840 1.0637 1.6323 C 0 0 0 0 0 0 0.8383 -0.1736 1.0608 C 0 0 0 0 0 0 0.8405 -0.3297 -0.3380 C 0 0 0 0 0 0 1.1989 0.7508 -1.1813 C 0 0 0 0 0 0 1.2720 0.6449 -2.5544 O 0 0 0 0 0 0 0.5346 -0.3992 -3.1735 C 0 0 0 0 0 0 3.7326 -0.7104 -2.9685 H 0 0 0 0 0 0 4.7633 -2.0159 -2.3750 H 0 0 0 0 0 0 3.1634 -1.7746 -1.6717 H 0 0 0 0 0 0 3.7452 1.1966 -1.9081 H 0 0 0 0 0 0 6.2564 3.9737 -0.3095 H 0 0 0 0 0 0 7.4979 5.5455 0.2209 H 0 0 0 0 0 0 8.9813 7.4386 0.6527 H 0 0 0 0 0 0 8.4108 9.7109 -0.1809 H 0 0 0 0 0 0 6.3189 10.0736 -1.4589 H 0 0 0 0 0 0 4.2612 9.2194 -2.4373 H 0 0 0 0 0 0 2.7140 7.3413 -2.8995 H 0 0 0 0 0 0 1.7836 3.0946 1.2548 H 0 0 0 0 0 0 1.1793 1.1853 2.7060 H 0 0 0 0 0 0 0.5729 -1.0053 1.6975 H 0 0 0 0 0 0 0.5795 -1.2959 -0.7405 H 0 0 0 0 0 0 -0.5012 -0.4172 -2.8309 H 0 0 0 0 0 0 0.5221 -0.2394 -4.2516 H 0 0 0 0 0 0 0.9908 -1.3726 -2.9915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 20 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03852883 > 30.436 > 9.03723e-05 > 1 > ZINC03852883-2056 $$$$ ZINC03852907 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.1441 3.5535 2.5155 C 0 0 0 0 0 0 -3.0570 3.1716 1.6402 N 0 0 0 0 0 0 -2.2054 2.0996 1.7224 C 0 0 0 0 0 0 -1.3177 2.1183 0.6807 C 0 0 0 0 0 0 -1.7276 3.3043 -0.0168 C 0 0 0 0 0 0 -2.7676 3.9093 0.5527 N 0 0 0 0 0 0 -1.1618 3.8928 -1.2341 C 0 0 0 0 0 0 0.2200 4.1672 -1.3284 C 0 0 0 0 0 0 0.7588 4.7212 -2.5066 C 0 0 0 0 0 0 -0.0832 5.0097 -3.5977 C 0 0 0 0 0 0 -1.4641 4.7491 -3.5076 C 0 0 0 0 0 0 -2.0003 4.1946 -2.3286 C 0 0 0 0 0 0 -0.2463 1.2228 0.3001 C 0 0 0 0 0 0 -0.0966 -0.1193 0.4305 C 0 0 0 0 0 0 1.0319 -0.9247 -0.0074 C 0 0 0 0 0 0 0.7911 -2.1816 0.0945 N 0 0 0 0 0 0 -0.4423 -2.3027 0.6065 N 0 0 0 0 0 0 -1.0411 -1.1349 0.8492 C 0 0 0 0 0 0 -2.1666 -0.9981 1.3251 O 0 0 0 0 0 0 -0.9994 -3.6256 0.8545 C 0 0 0 0 0 0 2.3580 -0.4705 -0.4900 C 0 0 0 0 0 0 3.0274 -1.2277 -1.4778 C 0 0 0 0 0 0 4.2843 -0.7982 -1.9484 C 0 0 0 0 0 0 4.8700 0.3743 -1.4301 C 0 0 0 0 0 0 4.2055 1.1188 -0.4348 C 0 0 0 0 0 0 2.9477 0.6981 0.0412 C 0 0 0 0 0 0 -2.2814 1.1990 2.7356 O 0 0 0 0 0 0 -5.0376 2.9886 2.2513 H 0 0 0 0 0 0 -3.8766 3.3340 3.5493 H 0 0 0 0 0 0 -4.3496 4.6200 2.4209 H 0 0 0 0 0 0 0.8682 3.9650 -0.4889 H 0 0 0 0 0 0 1.8167 4.9305 -2.5710 H 0 0 0 0 0 0 0.3280 5.4375 -4.5007 H 0 0 0 0 0 0 -2.1140 4.9764 -4.3401 H 0 0 0 0 0 0 -3.0607 3.9983 -2.2566 H 0 0 0 0 0 0 0.5865 1.7272 -0.1568 H 0 0 0 0 0 0 -0.3176 -4.4166 0.5399 H 0 0 0 0 0 0 -1.2049 -3.7552 1.9177 H 0 0 0 0 0 0 -1.9373 -3.7486 0.3115 H 0 0 0 0 0 0 2.5833 -2.1260 -1.8834 H 0 0 0 0 0 0 4.7998 -1.3687 -2.7079 H 0 0 0 0 0 0 5.8352 0.6995 -1.7921 H 0 0 0 0 0 0 4.6655 2.0093 -0.0307 H 0 0 0 0 0 0 2.4661 1.2605 0.8278 H 0 0 0 0 0 0 -2.2622 0.3355 2.3183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03852907 > 38.2692 > 6.54434e-05 > 1 > ZINC03852907-2057 $$$$ ZINC03852908 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 5.8195 2.8492 -3.8352 C 0 0 0 0 0 0 5.2855 1.8114 -2.8650 C 0 0 0 0 0 0 4.0702 2.0430 -2.1866 C 0 0 0 0 0 0 3.5502 1.0973 -1.2801 C 0 0 0 0 0 0 4.2699 -0.1023 -1.0552 C 0 0 0 0 0 0 5.4833 -0.3383 -1.7297 C 0 0 0 0 0 0 5.9939 0.6122 -2.6327 C 0 0 0 0 0 0 7.4852 0.2889 -3.4420 Cl 0 0 0 0 0 0 2.3581 1.4152 -0.6683 O 0 0 0 0 0 0 1.8022 0.4839 0.2538 C 0 0 0 0 0 0 0.5210 1.0613 0.7724 C 0 0 0 0 0 0 -0.4123 0.6104 1.6642 C 0 0 0 0 0 0 -1.4148 1.6181 1.7421 C 0 0 0 0 0 0 -1.0290 2.6181 0.8935 C 0 0 0 0 0 0 0.1534 2.2863 0.2963 O 0 0 0 0 0 0 -1.6671 3.9056 0.5620 C 0 0 0 0 0 0 -2.7322 4.2269 1.0867 O 0 0 0 0 0 0 -0.9788 4.6356 -0.3301 N 0 0 0 0 0 0 -1.2528 5.9091 -0.8976 C 0 0 0 0 0 0 -2.3868 6.6955 -0.6010 C 0 0 0 0 0 0 -2.5379 7.9408 -1.2341 C 0 0 0 0 0 0 -1.6489 8.4298 -2.1187 N 0 0 0 0 0 0 -0.5674 7.6828 -2.4033 C 0 0 0 0 0 0 -0.3251 6.4245 -1.8236 C 0 0 0 0 0 0 6.8016 3.1976 -3.5141 H 0 0 0 0 0 0 5.9173 2.4199 -4.8327 H 0 0 0 0 0 0 5.1592 3.7139 -3.9025 H 0 0 0 0 0 0 3.5219 2.9576 -2.3584 H 0 0 0 0 0 0 3.9172 -0.8593 -0.3722 H 0 0 0 0 0 0 6.0284 -1.2541 -1.5551 H 0 0 0 0 0 0 2.4882 0.3097 1.0839 H 0 0 0 0 0 0 1.6023 -0.4695 -0.2371 H 0 0 0 0 0 0 -0.3790 -0.3294 2.1962 H 0 0 0 0 0 0 -2.3141 1.6240 2.3417 H 0 0 0 0 0 0 -0.1302 4.1809 -0.6310 H 0 0 0 0 0 0 -3.1455 6.3747 0.0970 H 0 0 0 0 0 0 -3.3968 8.5609 -1.0239 H 0 0 0 0 0 0 0.1287 8.0997 -3.1160 H 0 0 0 0 0 0 0.5649 5.8785 -2.0984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03852908 > -16.5317 > 0.000121725 > 1 > ZINC03852908-2058 $$$$ ZINC03852952 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -1.9919 3.9839 -2.6325 C 0 0 0 0 0 0 -1.1194 3.4423 -1.5191 C 0 0 0 0 0 0 -0.4112 4.3255 -0.6790 C 0 0 0 0 0 0 0.3993 3.8185 0.3545 C 0 0 0 0 0 0 0.5040 2.4289 0.5538 C 0 0 0 0 0 0 -0.2042 1.5357 -0.2818 C 0 0 0 0 0 0 -1.0108 2.0505 -1.3229 C 0 0 0 0 0 0 -0.0890 0.1285 -0.0843 N 0 0 0 0 0 0 1.0714 -0.5321 -0.2849 C 0 0 0 0 0 0 2.1160 -0.0537 -0.7257 O 0 0 0 0 0 0 0.7606 -1.9060 0.0500 C 0 0 0 0 0 0 1.5760 -2.9823 0.0378 C 0 0 0 0 0 0 3.0292 -2.9952 -0.1714 C 0 0 0 0 0 0 3.6114 -3.8887 -1.0971 C 0 0 0 0 0 0 4.9450 -3.9397 -1.3042 N 0 0 0 0 0 0 5.7142 -3.0878 -0.5839 C 0 0 0 0 0 0 7.1122 -3.0865 -0.7621 C 0 0 0 0 0 0 7.9375 -2.2150 -0.0254 C 0 0 0 0 0 0 7.3644 -1.3301 0.9055 C 0 0 0 0 0 0 5.9692 -1.3221 1.0957 C 0 0 0 0 0 0 5.1310 -2.1879 0.3647 C 0 0 0 0 0 0 3.7923 -2.1630 0.5716 N 0 0 0 0 0 0 -0.5749 -1.9192 0.3640 N 0 0 0 0 0 0 -1.1055 -0.6864 0.3226 C 0 0 0 0 0 0 -2.6850 -0.3424 0.7205 S 0 0 0 0 0 0 -1.4408 3.9905 -3.5731 H 0 0 0 0 0 0 -2.8828 3.3679 -2.7590 H 0 0 0 0 0 0 -2.3165 5.0022 -2.4168 H 0 0 0 0 0 0 -0.4847 5.3939 -0.8237 H 0 0 0 0 0 0 0.9438 4.4967 0.9950 H 0 0 0 0 0 0 1.1335 2.0529 1.3472 H 0 0 0 0 0 0 -1.5535 1.3760 -1.9695 H 0 0 0 0 0 0 1.1568 -3.9404 0.3049 H 0 0 0 0 0 0 3.0038 -4.5651 -1.6810 H 0 0 0 0 0 0 7.5470 -3.7662 -1.4787 H 0 0 0 0 0 0 9.0085 -2.2249 -0.1771 H 0 0 0 0 0 0 7.9923 -0.6555 1.4721 H 0 0 0 0 0 0 5.5231 -0.6416 1.8046 H 0 0 0 0 0 0 -1.0893 -2.7342 0.6581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 M END > ZINC03852952 > 66.8208 > 7.52865e-05 > 1 > ZINC03852952-2059 $$$$ ZINC03853038 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -7.0397 10.7707 0.6461 C 0 0 0 0 0 0 -5.9930 9.6810 0.5345 C 0 0 0 0 0 0 -6.3519 8.3240 0.5747 C 0 0 0 0 0 0 -5.3405 7.3542 0.4701 C 0 0 0 0 0 0 -3.9969 7.7609 0.3306 C 0 0 0 0 0 0 -3.6691 9.0693 0.2941 N 0 0 0 0 0 0 -4.6321 10.0023 0.3940 C 0 0 0 0 0 0 -3.0595 6.7124 0.2318 N 0 0 0 0 0 0 -1.7263 6.7375 0.1185 C 0 0 0 0 0 0 -1.0017 7.7320 0.0918 O 0 0 0 0 0 0 -1.1752 5.3530 0.0373 C 0 0 0 0 0 0 0.2103 5.0694 -0.0323 C 0 0 0 0 0 0 0.3183 3.7135 -0.0861 C 0 0 0 0 0 0 1.3738 2.8912 -0.1529 N 0 0 0 0 0 0 1.1188 1.5911 -0.1855 C 0 0 0 0 0 0 -0.1793 1.0345 -0.1560 C 0 0 0 0 0 0 -1.2648 1.8812 -0.0961 C 0 0 0 0 0 0 -1.0073 3.2272 -0.0567 N 0 0 0 0 0 0 -1.9163 4.2587 0.0243 N 0 0 0 0 0 0 -2.6470 1.3600 -0.0649 C 0 0 0 0 0 0 -3.6306 1.8267 -0.9672 C 0 0 0 0 0 0 -4.9430 1.3146 -0.9361 C 0 0 0 0 0 0 -5.2884 0.3224 -0.0015 C 0 0 0 0 0 0 -4.3202 -0.1568 0.8989 C 0 0 0 0 0 0 -3.0088 0.3580 0.8642 C 0 0 0 0 0 0 -6.5480 -0.1703 0.0308 F 0 0 0 0 0 0 -7.1855 11.0471 1.6908 H 0 0 0 0 0 0 -6.7325 11.6610 0.0959 H 0 0 0 0 0 0 -7.9956 10.4376 0.2408 H 0 0 0 0 0 0 -7.3847 8.0266 0.6843 H 0 0 0 0 0 0 -5.6076 6.3083 0.5004 H 0 0 0 0 0 0 -4.3061 11.0316 0.3607 H 0 0 0 0 0 0 -3.4045 5.7641 0.2411 H 0 0 0 0 0 0 1.0022 5.8022 -0.0351 H 0 0 0 0 0 0 1.9840 0.9369 -0.2400 H 0 0 0 0 0 0 -0.3194 -0.0410 -0.1945 H 0 0 0 0 0 0 -3.3759 2.5895 -1.6891 H 0 0 0 0 0 0 -5.6871 1.6805 -1.6280 H 0 0 0 0 0 0 -4.5885 -0.9188 1.6158 H 0 0 0 0 0 0 -2.2750 -0.0149 1.5640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03853038 > -58.6108 > 0.000119674 > 1 > ZINC03853038-2060 $$$$ ZINC03853039 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -3.9012 2.2118 2.0244 C 0 0 0 0 0 0 -2.4313 2.0122 2.3196 C 0 0 0 0 0 0 -1.5771 1.4161 1.3778 C 0 0 0 0 0 0 -0.2231 1.2644 1.7146 C 0 0 0 0 0 0 0.2175 1.7138 2.9721 C 0 0 0 0 0 0 -0.7049 2.3029 3.8626 C 0 0 0 0 0 0 -2.0038 2.4424 3.5206 N 0 0 0 0 0 0 -0.1684 2.7233 5.0961 N 0 0 0 0 0 0 -0.7555 3.2843 6.1599 C 0 0 0 0 0 0 -1.9501 3.5484 6.2970 O 0 0 0 0 0 0 0.2445 3.5603 7.2328 C 0 0 0 0 0 0 -0.0982 4.1012 8.4958 C 0 0 0 0 0 0 1.0655 4.2000 9.1951 C 0 0 0 0 0 0 1.3441 4.6303 10.4329 N 0 0 0 0 0 0 2.6135 4.5847 10.8109 C 0 0 0 0 0 0 3.6694 4.1184 9.9965 C 0 0 0 0 0 0 3.3833 3.6842 8.7203 C 0 0 0 0 0 0 2.0710 3.7237 8.3253 N 0 0 0 0 0 0 1.5407 3.3285 7.1173 N 0 0 0 0 0 0 4.4443 3.1872 7.8202 C 0 0 0 0 0 0 4.5950 3.6942 6.5088 C 0 0 0 0 0 0 5.6176 3.2212 5.6627 C 0 0 0 0 0 0 6.5086 2.2344 6.1206 C 0 0 0 0 0 0 6.3760 1.7239 7.4242 C 0 0 0 0 0 0 5.3519 2.2000 8.2672 C 0 0 0 0 0 0 7.4909 1.7781 5.3099 F 0 0 0 0 0 0 -4.0448 3.1188 1.4379 H 0 0 0 0 0 0 -4.4735 2.3073 2.9480 H 0 0 0 0 0 0 -4.3004 1.3668 1.4641 H 0 0 0 0 0 0 -1.9488 1.0829 0.4198 H 0 0 0 0 0 0 0.4682 0.8106 1.0197 H 0 0 0 0 0 0 1.2575 1.5998 3.2392 H 0 0 0 0 0 0 0.8219 2.6040 5.2485 H 0 0 0 0 0 0 -1.0934 4.3680 8.8156 H 0 0 0 0 0 0 2.8243 4.9370 11.8164 H 0 0 0 0 0 0 4.6903 4.1158 10.3646 H 0 0 0 0 0 0 3.9153 4.4523 6.1467 H 0 0 0 0 0 0 5.7216 3.6133 4.6618 H 0 0 0 0 0 0 7.0616 0.9658 7.7731 H 0 0 0 0 0 0 5.2574 1.7968 9.2651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03853039 > -60.9074 > 0.000103248 > 1 > ZINC03853039-2061 $$$$ ZINC03853063 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.2628 7.6170 2.3599 C 0 0 0 0 0 0 4.1043 7.7797 1.5554 O 0 0 0 0 0 0 3.2930 6.6845 1.3573 C 0 0 0 0 0 0 2.1552 6.8731 0.5487 C 0 0 0 0 0 0 1.2750 5.8083 0.2800 C 0 0 0 0 0 0 1.5231 4.5291 0.8239 C 0 0 0 0 0 0 2.6544 4.3352 1.6454 C 0 0 0 0 0 0 3.5346 5.4020 1.9087 C 0 0 0 0 0 0 0.6585 3.4342 0.5307 N 0 0 0 0 0 0 1.0846 2.2470 -0.0614 C 0 0 0 0 0 0 2.2515 1.9116 -0.6627 C 0 0 0 0 0 0 3.4042 2.7588 -1.0065 C 0 0 0 0 0 0 3.2334 3.9500 -1.7445 C 0 0 0 0 0 0 4.3407 4.7579 -2.0656 C 0 0 0 0 0 0 5.6323 4.3706 -1.6632 C 0 0 0 0 0 0 5.8154 3.1742 -0.9444 C 0 0 0 0 0 0 4.7059 2.3680 -0.6185 C 0 0 0 0 0 0 4.8934 1.2129 0.0857 O 0 0 0 0 0 0 0.0017 1.3115 0.0790 C 0 0 0 0 0 0 -0.0476 0.1368 -0.2898 O 0 0 0 0 0 0 -0.9702 2.0030 0.6931 N 0 0 0 0 0 0 -0.6120 3.2834 1.0029 C 0 0 0 0 0 0 -1.5334 4.4164 1.8313 S 0 0 0 0 0 0 -2.2293 1.4111 0.9973 C 0 0 0 0 0 0 -2.3433 0.4986 2.0706 C 0 0 0 0 0 0 -3.5870 -0.0915 2.3670 C 0 0 0 0 0 0 -4.7205 0.2240 1.5932 C 0 0 0 0 0 0 -4.6107 1.1291 0.5200 C 0 0 0 0 0 0 -3.3685 1.7205 0.2197 C 0 0 0 0 0 0 5.7967 8.5654 2.4176 H 0 0 0 0 0 0 5.0031 7.3226 3.3776 H 0 0 0 0 0 0 5.9444 6.8804 1.9321 H 0 0 0 0 0 0 1.9588 7.8479 0.1274 H 0 0 0 0 0 0 0.4129 5.9789 -0.3480 H 0 0 0 0 0 0 2.8638 3.3609 2.0626 H 0 0 0 0 0 0 4.3924 5.2062 2.5325 H 0 0 0 0 0 0 2.3469 0.8968 -1.0260 H 0 0 0 0 0 0 2.2456 4.2547 -2.0570 H 0 0 0 0 0 0 4.1969 5.6759 -2.6171 H 0 0 0 0 0 0 6.4821 4.9912 -1.9079 H 0 0 0 0 0 0 6.8125 2.8876 -0.6451 H 0 0 0 0 0 0 5.8010 1.0185 0.2583 H 0 0 0 0 0 0 -1.4800 0.2463 2.6693 H 0 0 0 0 0 0 -3.6711 -0.7878 3.1887 H 0 0 0 0 0 0 -5.6745 -0.2290 1.8225 H 0 0 0 0 0 0 -5.4805 1.3710 -0.0733 H 0 0 0 0 0 0 -3.2971 2.4147 -0.6051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03853063 > 56.8215 > 6.59924e-05 > 1 > ZINC03853063-2062 $$$$ ZINC03853077 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.5631 7.4930 9.1558 C 0 0 0 0 0 0 -1.0431 7.4505 8.9808 C 0 0 0 0 0 0 -0.7194 7.8745 7.6682 O 0 0 0 0 0 0 0.5566 7.8082 7.2398 C 0 0 0 0 0 0 1.4829 7.4418 7.9655 O 0 0 0 0 0 0 0.6990 8.2000 5.8010 C 0 0 0 0 0 0 1.8781 8.6168 5.2675 C 0 0 0 0 0 0 1.9504 8.9779 3.9188 N 0 0 0 0 0 0 0.9175 9.0182 3.1396 C 0 0 0 0 0 0 -0.3655 8.6934 3.5650 N 0 0 0 0 0 0 -1.3681 8.8231 2.6688 C 0 0 0 0 0 0 -2.5472 8.6324 2.9748 O 0 0 0 0 0 0 -0.8893 9.2347 1.3486 C 0 0 0 0 0 0 -1.6060 9.4190 0.2144 C 0 0 0 0 0 0 -2.9876 9.2995 -0.1584 C 0 0 0 0 0 0 -3.6163 9.5199 -1.3543 C 0 0 0 0 0 0 -5.0077 9.2516 -1.1874 C 0 0 0 0 0 0 -5.2061 8.8716 0.1100 C 0 0 0 0 0 0 -3.9716 8.9057 0.7210 N 0 0 0 0 0 0 -3.7805 8.6800 1.6991 H 0 0 0 0 0 0 0.8502 9.4781 1.4087 S 0 0 0 0 0 0 -0.5574 8.1150 4.9172 C 0 0 1 0 0 0 -1.2973 8.7639 5.3898 H 0 0 0 0 0 0 -1.1477 6.7024 4.8605 C 0 0 0 0 0 0 -0.3873 5.6413 4.3219 C 0 0 0 0 0 0 -0.9238 4.3406 4.2668 C 0 0 0 0 0 0 -2.2240 4.0937 4.7472 C 0 0 0 0 0 0 -2.9880 5.1484 5.2823 C 0 0 0 0 0 0 -2.4517 6.4491 5.3384 C 0 0 0 0 0 0 3.1915 8.7560 6.0229 C 0 0 0 0 0 0 -2.9480 8.5012 9.0019 H 0 0 0 0 0 0 -3.0560 6.8309 8.4435 H 0 0 0 0 0 0 -2.8464 7.1750 10.1591 H 0 0 0 0 0 0 -0.6765 6.4361 9.1463 H 0 0 0 0 0 0 -0.5564 8.1002 9.7095 H 0 0 0 0 0 0 -1.0052 9.7264 -0.6292 H 0 0 0 0 0 0 -3.1284 9.8417 -2.2631 H 0 0 0 0 0 0 -5.7797 9.3293 -1.9397 H 0 0 0 0 0 0 -6.0969 8.5839 0.6507 H 0 0 0 0 0 0 0.6130 5.8204 3.9542 H 0 0 0 0 0 0 -0.3374 3.5313 3.8562 H 0 0 0 0 0 0 -2.6362 3.0960 4.7033 H 0 0 0 0 0 0 -3.9875 4.9610 5.6467 H 0 0 0 0 0 0 -3.0477 7.2538 5.7444 H 0 0 0 0 0 0 3.5583 7.7776 6.3352 H 0 0 0 0 0 0 3.9618 9.2157 5.4025 H 0 0 0 0 0 0 3.0670 9.3787 6.9093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 22 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03853077 > 22_S_10_6_24_23 > 18.6471 > 8.71642e-05 > 1 > 22_S_10_6_24_23 > 22_S_10_6_24_23 > ZINC03853077-2063 $$$$ ZINC03853078 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.3674 -0.8243 1.5409 C 0 0 0 0 0 0 -2.7084 -0.2287 1.9769 C 0 0 0 0 0 0 -2.9661 0.9342 1.2096 O 0 0 0 0 0 0 -4.1492 1.5677 1.3327 C 0 0 0 0 0 0 -5.0136 1.2109 2.1355 O 0 0 0 0 0 0 -4.2877 2.7133 0.3777 C 0 0 0 0 0 0 -5.1606 3.7359 0.5804 C 0 0 0 0 0 0 -5.2416 4.7838 -0.3416 N 0 0 0 0 0 0 -4.4589 4.8872 -1.3674 C 0 0 0 0 0 0 -3.4674 3.9579 -1.6606 N 0 0 0 0 0 0 -2.6830 4.2044 -2.7325 C 0 0 0 0 0 0 -1.7302 3.4790 -3.0260 O 0 0 0 0 0 0 -3.0802 5.4163 -3.4502 C 0 0 0 0 0 0 -2.5469 5.9362 -4.5814 C 0 0 0 0 0 0 -1.4875 5.5713 -5.4793 C 0 0 0 0 0 0 -1.0202 6.1834 -6.6111 C 0 0 0 0 0 0 0.0533 5.4026 -7.1345 C 0 0 0 0 0 0 0.2245 4.3251 -6.3119 C 0 0 0 0 0 0 -0.7174 4.4417 -5.3130 N 0 0 0 0 0 0 -0.8475 3.7941 -4.5334 H 0 0 0 0 0 0 -4.4284 6.1735 -2.6150 S 0 0 0 0 0 0 -3.3936 2.7025 -0.8742 C 0 0 2 0 0 0 -2.3667 2.6708 -0.5053 H 0 0 0 0 0 0 -3.6115 1.4627 -1.7475 C 0 0 0 0 0 0 -2.5583 0.5508 -1.9758 C 0 0 0 0 0 0 -2.7657 -0.5860 -2.7802 C 0 0 0 0 0 0 -4.0269 -0.8172 -3.3617 C 0 0 0 0 0 0 -5.0806 0.0899 -3.1396 C 0 0 0 0 0 0 -4.8735 1.2274 -2.3359 C 0 0 0 0 0 0 -6.0952 3.8789 1.7726 C 0 0 0 0 0 0 -1.3878 -1.0992 0.4860 H 0 0 0 0 0 0 -0.5551 -0.1125 1.6887 H 0 0 0 0 0 0 -1.1368 -1.7211 2.1157 H 0 0 0 0 0 0 -2.6865 0.0256 3.0375 H 0 0 0 0 0 0 -3.5065 -0.9580 1.8287 H 0 0 0 0 0 0 -3.0292 6.8470 -4.9054 H 0 0 0 0 0 0 -1.4088 7.1019 -7.0268 H 0 0 0 0 0 0 0.6369 5.6104 -8.0200 H 0 0 0 0 0 0 0.9181 3.4965 -6.3412 H 0 0 0 0 0 0 -1.5852 0.7239 -1.5391 H 0 0 0 0 0 0 -1.9553 -1.2790 -2.9539 H 0 0 0 0 0 0 -4.1855 -1.6891 -3.9797 H 0 0 0 0 0 0 -6.0485 -0.0874 -3.5858 H 0 0 0 0 0 0 -5.6892 1.9161 -2.1681 H 0 0 0 0 0 0 -5.5431 3.8119 2.7106 H 0 0 0 0 0 0 -6.6115 4.8395 1.7618 H 0 0 0 0 0 0 -6.8535 3.0954 1.7598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 22 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03853078 > 22_R_10_6_24_23 > 18.6471 > 5.59652e-05 > 1 > 22_R_10_6_24_23 > 22_R_10_6_24_23 > ZINC03853078-2064 $$$$ ZINC03853079 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -7.4244 3.8909 0.6980 C 0 0 0 0 0 0 -6.3537 3.7420 -0.3729 C 0 0 0 0 0 0 -5.7293 2.5823 -0.7094 C 0 0 0 0 0 0 -4.6561 2.5774 -1.8109 C 0 0 2 0 0 0 -3.7489 2.1924 -1.3414 H 0 0 0 0 0 0 -4.2862 3.9362 -2.2770 N 0 0 0 0 0 0 -3.2893 4.1677 -3.1588 C 0 0 0 0 0 0 -2.5036 3.2825 -3.5043 O 0 0 0 0 0 0 -3.2491 5.5606 -3.6057 C 0 0 0 0 0 0 -2.4153 6.1301 -4.5083 C 0 0 0 0 0 0 -1.3342 5.6761 -5.3371 C 0 0 0 0 0 0 -0.5410 6.3505 -6.2259 C 0 0 0 0 0 0 0.3871 5.4264 -6.7921 C 0 0 0 0 0 0 0.1452 4.2009 -6.2383 C 0 0 0 0 0 0 -0.9015 4.3688 -5.3581 N 0 0 0 0 0 0 -1.3194 3.6389 -4.7777 H 0 0 0 0 0 0 -4.5000 6.4756 -2.7769 S 0 0 0 0 0 0 -5.0604 5.0237 -1.8880 C 0 0 0 0 0 0 -6.0144 4.9352 -1.0175 N 0 0 0 0 0 0 -5.0085 1.6454 -2.9744 C 0 0 0 0 0 0 -4.1882 0.5387 -3.2827 C 0 0 0 0 0 0 -4.5173 -0.3111 -4.3562 C 0 0 0 0 0 0 -5.6681 -0.0595 -5.1273 C 0 0 0 0 0 0 -6.4894 1.0435 -4.8254 C 0 0 0 0 0 0 -6.1601 1.8945 -3.7530 C 0 0 0 0 0 0 -6.0458 1.2755 -0.0509 C 0 0 0 0 0 0 -7.1171 1.0042 0.4946 O 0 0 0 0 0 0 -5.0301 0.3955 -0.1353 O 0 0 0 0 0 0 -5.2010 -0.9158 0.3738 C 0 0 0 0 0 0 -7.0851 3.4785 1.6486 H 0 0 0 0 0 0 -7.6786 4.9383 0.8647 H 0 0 0 0 0 0 -8.3363 3.3720 0.4008 H 0 0 0 0 0 0 -2.5985 7.1842 -4.6581 H 0 0 0 0 0 0 -0.6167 7.4046 -6.4512 H 0 0 0 0 0 0 1.1502 5.6392 -7.5270 H 0 0 0 0 0 0 0.6121 3.2369 -6.3844 H 0 0 0 0 0 0 -3.2989 0.3419 -2.7014 H 0 0 0 0 0 0 -3.8840 -1.1545 -4.5902 H 0 0 0 0 0 0 -5.9197 -0.7113 -5.9514 H 0 0 0 0 0 0 -7.3727 1.2366 -5.4169 H 0 0 0 0 0 0 -6.7984 2.7368 -3.5269 H 0 0 0 0 0 0 -5.4169 -0.8934 1.4428 H 0 0 0 0 0 0 -6.0196 -1.4253 -0.1364 H 0 0 0 0 0 0 -4.2910 -1.4956 0.2208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 18 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC03853079 > 4_R_6_3_20_5 > 18.8187 > 4.94001e-05 > 1 > 4_R_6_3_20_5 > 4_R_6_3_20_5 > ZINC03853079-2065 $$$$ ZINC03853080 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.9100 -10.4739 6.5816 C 0 0 0 0 0 0 -1.7799 -8.9677 6.7539 C 0 0 0 0 0 0 -1.9835 -8.2830 7.9112 C 0 0 0 0 0 0 -1.8107 -6.7550 7.9385 C 0 0 1 0 0 0 -1.0787 -6.5467 8.7211 H 0 0 0 0 0 0 -1.1983 -6.2146 6.7013 N 0 0 0 0 0 0 -0.8170 -4.9251 6.5691 C 0 0 0 0 0 0 -0.8127 -4.1473 7.5209 O 0 0 0 0 0 0 -0.4166 -4.6011 5.2008 C 0 0 0 0 0 0 0.0206 -3.4148 4.7224 C 0 0 0 0 0 0 0.3316 -2.1461 5.3148 C 0 0 0 0 0 0 0.6566 -1.7082 6.5720 C 0 0 0 0 0 0 0.8239 -0.2928 6.5277 C 0 0 0 0 0 0 0.5869 0.1159 5.2466 C 0 0 0 0 0 0 0.2847 -1.0166 4.5213 N 0 0 0 0 0 0 0.0475 -1.0151 3.5396 H 0 0 0 0 0 0 -0.6142 -6.0175 4.1796 S 0 0 0 0 0 0 -1.1287 -7.0216 5.5719 C 0 0 0 0 0 0 -1.4040 -8.2866 5.5917 N 0 0 0 0 0 0 -3.1068 -6.0249 8.3032 C 0 0 0 0 0 0 -3.1640 -5.1877 9.4382 C 0 0 0 0 0 0 -4.3586 -4.5187 9.7671 C 0 0 0 0 0 0 -5.5031 -4.6831 8.9637 C 0 0 0 0 0 0 -5.4516 -5.5148 7.8288 C 0 0 0 0 0 0 -4.2565 -6.1821 7.4981 C 0 0 0 0 0 0 -2.3830 -8.9535 9.1899 C 0 0 0 0 0 0 -2.9261 -10.0573 9.2664 O 0 0 0 0 0 0 -2.1058 -8.2062 10.2753 O 0 0 0 0 0 0 -2.4930 -8.6679 11.5576 C 0 0 0 0 0 0 -1.5871 -10.7912 5.5894 H 0 0 0 0 0 0 -1.2985 -11.0036 7.3127 H 0 0 0 0 0 0 -2.9478 -10.7845 6.7073 H 0 0 0 0 0 0 0.2451 -3.4345 3.6662 H 0 0 0 0 0 0 0.7785 -2.3299 7.4464 H 0 0 0 0 0 0 1.0856 0.3543 7.3528 H 0 0 0 0 0 0 0.6009 1.0968 4.7923 H 0 0 0 0 0 0 -2.2873 -5.0464 10.0539 H 0 0 0 0 0 0 -4.3938 -3.8744 10.6334 H 0 0 0 0 0 0 -6.4186 -4.1682 9.2160 H 0 0 0 0 0 0 -6.3292 -5.6404 7.2114 H 0 0 0 0 0 0 -4.2273 -6.8201 6.6264 H 0 0 0 0 0 0 -3.5746 -8.7993 11.6113 H 0 0 0 0 0 0 -2.0143 -9.6202 11.7895 H 0 0 0 0 0 0 -2.1998 -7.9438 12.3174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 18 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC03853080 > 4_S_6_3_20_5 > 24.9547 > 4.96016e-05 > 1 > 4_S_6_3_20_5 > 4_S_6_3_20_5 > ZINC03853080-2066 $$$$ ZINC03853087 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 5.2659 -0.4325 -1.3568 C 0 0 0 0 0 0 3.7849 -0.0405 -1.3657 C 0 0 0 0 0 0 3.2476 0.2454 0.0447 C 0 0 0 0 0 0 1.8339 0.5888 0.0231 N 0 0 0 0 0 0 1.2858 1.8688 0.0156 C 0 0 0 0 0 0 1.8403 3.1632 0.0182 C 0 0 0 0 0 0 0.9795 4.2794 0.0091 C 0 0 0 0 0 0 -0.4193 4.0950 -0.0029 C 0 0 0 0 0 0 -0.9682 2.7948 -0.0072 C 0 0 0 0 0 0 -0.1267 1.6628 0.0013 C 0 0 0 0 0 0 -0.4383 0.3178 -0.0040 N 0 0 0 0 0 0 0.7674 -0.2454 0.0085 C 0 0 0 0 0 0 1.0002 -1.6379 -0.0109 N 0 0 0 0 0 0 0.1435 -2.6673 0.0203 C 0 0 0 0 0 0 -1.0839 -2.6087 0.1023 O 0 0 0 0 0 0 0.8568 -3.9847 -0.0459 C 0 0 0 0 0 0 0.1465 -5.2155 -0.0246 C 0 0 0 0 0 0 1.1324 -6.1560 -0.1007 C 0 0 0 0 0 0 2.3524 -5.5562 -0.1632 O 0 0 0 0 0 0 2.1698 -4.1687 -0.1276 N 0 0 0 0 0 0 1.0965 -7.6021 -0.1242 C 0 0 0 0 0 0 2.1592 -8.4661 -0.2048 C 0 0 0 0 0 0 1.7694 -9.8385 -0.2053 C 0 0 0 0 0 0 0.4113 -10.0037 -0.1250 C 0 0 0 0 0 0 -0.4164 -8.4712 -0.0469 S 0 0 0 0 0 0 5.4328 -1.3375 -0.7716 H 0 0 0 0 0 0 5.6231 -0.6239 -2.3692 H 0 0 0 0 0 0 5.8831 0.3603 -0.9329 H 0 0 0 0 0 0 3.2088 -0.8403 -1.8331 H 0 0 0 0 0 0 3.6495 0.8409 -1.9947 H 0 0 0 0 0 0 3.7992 1.0697 0.4985 H 0 0 0 0 0 0 3.3960 -0.6140 0.7000 H 0 0 0 0 0 0 2.9107 3.2989 0.0249 H 0 0 0 0 0 0 1.3898 5.2808 0.0108 H 0 0 0 0 0 0 -1.0757 4.9548 -0.0098 H 0 0 0 0 0 0 -2.0374 2.6474 -0.0176 H 0 0 0 0 0 0 1.9618 -1.9379 -0.0669 H 0 0 0 0 0 0 -0.9206 -5.3660 0.0368 H 0 0 0 0 0 0 3.1933 -8.1577 -0.2627 H 0 0 0 0 0 0 2.4896 -10.6423 -0.2638 H 0 0 0 0 0 0 -0.1550 -10.9243 -0.1067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC03853087 > 6.1679 > 0.000112391 > 1 > ZINC03853087-2067 $$$$ ZINC03853087 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 5.4865 0.3657 -1.4661 C 0 0 0 0 0 0 3.9602 0.4905 -1.4433 C 0 0 0 0 0 0 3.3931 0.4085 -0.0189 C 0 0 0 0 0 0 1.9267 0.5096 -0.0074 N 0 0 0 0 0 0 1.3168 1.7701 -0.0064 C 0 0 0 0 0 0 1.8391 3.0612 -0.0227 C 0 0 0 0 0 0 0.9125 4.1268 -0.0153 C 0 0 0 0 0 0 -0.4793 3.8899 0.0070 C 0 0 0 0 0 0 -1.0035 2.5770 0.0208 C 0 0 0 0 0 0 -0.0800 1.5324 0.0126 C 0 0 0 0 0 0 0.9694 -0.4548 0.0028 C 0 0 0 0 0 0 1.2297 -1.8383 -0.0086 N 0 0 0 0 0 0 0.3228 -2.8208 -0.0013 C 0 0 0 0 0 0 -0.8964 -2.6251 0.0213 O 0 0 0 0 0 0 0.9290 -4.1904 -0.0234 C 0 0 0 0 0 0 0.1265 -5.3619 -0.0191 C 0 0 0 0 0 0 1.0439 -6.3735 -0.0439 C 0 0 0 0 0 0 2.3058 -5.8633 -0.0619 O 0 0 0 0 0 0 2.2240 -4.4657 -0.0486 N 0 0 0 0 0 0 0.9030 -7.8131 -0.0536 C 0 0 0 0 0 0 1.9013 -8.7541 -0.0791 C 0 0 0 0 0 0 1.4107 -10.0937 -0.0819 C 0 0 0 0 0 0 0.0419 -10.1572 -0.0584 C 0 0 0 0 0 0 -0.6723 -8.5674 -0.0324 S 0 0 0 0 0 0 5.8141 -0.5877 -1.0498 H 0 0 0 0 0 0 5.8672 0.4255 -2.4865 H 0 0 0 0 0 0 5.9606 1.1618 -0.8911 H 0 0 0 0 0 0 3.5311 -0.2995 -2.0615 H 0 0 0 0 0 0 3.6745 1.4343 -1.9095 H 0 0 0 0 0 0 3.8091 1.1898 0.6193 H 0 0 0 0 0 0 3.6713 -0.5394 0.4447 H 0 0 0 0 0 0 2.9044 3.2480 -0.0441 H 0 0 0 0 0 0 1.2794 5.1476 -0.0277 H 0 0 0 0 0 0 -1.1571 4.7368 0.0121 H 0 0 0 0 0 0 -2.0723 2.4088 0.0359 H 0 0 0 0 0 0 2.1916 -2.1537 -0.0309 H 0 0 0 0 0 0 -0.9497 -5.4441 -0.0008 H 0 0 0 0 0 0 2.9576 -8.5264 -0.0958 H 0 0 0 0 0 0 2.0705 -10.9500 -0.1007 H 0 0 0 0 0 0 -0.5894 -11.0354 -0.0547 H 0 0 0 0 0 0 -0.2519 0.1455 0.0176 N 0 3 0 0 0 0 -1.1137 -0.3927 0.0275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 41 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03853087 > 22.9864 > 3.95541e-05 > 1 > ZINC03853087-2068 $$$$ ZINC03853089 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.8664 -8.1803 1.2584 C 0 0 0 0 0 0 1.6603 -7.4636 -0.0820 C 0 0 0 0 0 0 0.8617 -6.2633 0.0692 N 0 0 0 0 0 0 1.2552 -4.9467 -0.0597 C 0 0 0 0 0 0 0.1451 -4.1876 0.1723 C 0 0 0 0 0 0 -0.8908 -5.1247 0.4412 C 0 0 0 0 0 0 -0.4542 -6.3741 0.3690 N 0 0 0 0 0 0 0.0514 -2.7172 0.1489 C 0 0 0 0 0 0 -1.1495 -2.0295 0.3835 C 0 0 0 0 0 0 -1.1611 -0.6178 0.3596 C 0 0 0 0 0 0 0.0570 0.0654 0.0909 C 0 0 0 0 0 0 0.1553 1.4804 0.0332 C 0 0 0 0 0 0 1.3843 2.1053 -0.2466 C 0 0 0 0 0 0 2.5303 1.3270 -0.4754 C 0 0 0 0 0 0 2.4371 -0.0749 -0.4235 C 0 0 0 0 0 0 1.2175 -0.7204 -0.1428 C 0 0 0 0 0 0 1.1980 -2.0676 -0.1192 N 0 0 0 0 0 0 -2.4591 0.0886 0.6226 C 0 0 0 0 0 0 -2.5315 1.0092 1.4334 O 0 0 0 0 0 0 -3.4632 -0.3897 -0.1295 N 0 0 0 0 0 0 -4.8256 -0.0143 -0.1701 C 0 0 0 0 0 0 -5.6016 -0.6737 -1.1477 C 0 0 0 0 0 0 -6.9720 -0.3720 -1.2646 C 0 0 0 0 0 0 -7.5344 0.5792 -0.3997 C 0 0 0 0 0 0 -6.6947 1.1876 0.5478 C 0 0 0 0 0 0 -5.3829 0.8954 0.6571 N 0 0 0 0 0 0 -9.3804 1.0266 -0.5117 Br 0 0 0 0 0 0 2.4758 -9.0751 1.1331 H 0 0 0 0 0 0 2.3648 -7.5315 1.9788 H 0 0 0 0 0 0 0.9121 -8.4854 1.6894 H 0 0 0 0 0 0 1.1612 -8.1235 -0.7929 H 0 0 0 0 0 0 2.6224 -7.1939 -0.5190 H 0 0 0 0 0 0 2.2671 -4.6547 -0.2985 H 0 0 0 0 0 0 -1.9290 -4.9460 0.6784 H 0 0 0 0 0 0 -2.0474 -2.5791 0.6255 H 0 0 0 0 0 0 -0.7005 2.1153 0.2097 H 0 0 0 0 0 0 1.4465 3.1851 -0.2803 H 0 0 0 0 0 0 3.4772 1.8026 -0.6883 H 0 0 0 0 0 0 3.3135 -0.6788 -0.5985 H 0 0 0 0 0 0 -3.1785 -1.1181 -0.7610 H 0 0 0 0 0 0 -5.1675 -1.4044 -1.8139 H 0 0 0 0 0 0 -7.5833 -0.8632 -2.0072 H 0 0 0 0 0 0 -7.0830 1.9246 1.2352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 M END > ZINC03853089 > -55.3548 > 7.78445e-05 > 1 > ZINC03853089-2069 $$$$ ZINC03853090 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.1253 3.8131 1.7315 C 0 0 0 0 0 0 -2.8899 3.6102 2.9598 N 0 0 0 0 0 0 -3.3388 4.8445 3.5993 C 0 0 0 0 0 0 -3.1372 2.3784 3.4739 C 0 0 0 0 0 0 -3.5333 2.2228 4.8241 C 0 0 0 0 0 0 -3.7753 0.9450 5.3632 C 0 0 0 0 0 0 -3.6263 -0.2002 4.5581 C 0 0 0 0 0 0 -3.2499 -0.0612 3.2095 C 0 0 0 0 0 0 -3.0013 1.2173 2.6750 C 0 0 0 0 0 0 -3.8352 -1.4843 5.1057 N 0 0 0 0 0 0 -4.8312 -2.3548 4.7005 C 0 0 0 0 0 0 -4.7592 -3.4778 5.4749 C 0 0 0 0 0 0 -3.6811 -3.3017 6.3858 C 0 0 0 0 0 0 -3.1049 -2.0896 6.1258 C 0 0 0 0 0 0 -2.0014 -1.4286 6.7576 C 0 0 0 0 0 0 -0.8033 -1.0107 6.2768 C 0 0 0 0 0 0 0.0845 -0.2301 7.1453 C 0 0 0 0 0 0 -0.1547 0.0450 8.3211 O 0 0 0 0 0 0 1.2197 0.2165 6.6007 N 0 0 0 0 0 0 1.6419 0.0223 5.3469 C 0 0 0 0 0 0 2.7179 0.5055 4.9984 O 0 0 0 0 0 0 0.8608 -0.7325 4.5329 N 0 0 0 0 0 0 -0.3213 -1.2969 4.9089 C 0 0 0 0 0 0 -0.9254 -2.0397 4.1273 O 0 0 0 0 0 0 1.2687 -0.8681 3.1747 C 0 0 0 0 0 0 1.9906 -2.0049 2.7449 C 0 0 0 0 0 0 2.3816 -2.1204 1.3964 C 0 0 0 0 0 0 2.0540 -1.1044 0.4767 C 0 0 0 0 0 0 1.3338 0.0285 0.9049 C 0 0 0 0 0 0 0.9411 0.1475 2.2511 C 0 0 0 0 0 0 0.2478 1.2373 2.6584 F 0 0 0 0 0 0 -2.7479 3.6186 0.8575 H 0 0 0 0 0 0 -1.2632 3.1455 1.6960 H 0 0 0 0 0 0 -1.7421 4.8313 1.6530 H 0 0 0 0 0 0 -4.3546 4.7370 3.9822 H 0 0 0 0 0 0 -2.6820 5.1046 4.4302 H 0 0 0 0 0 0 -3.3486 5.6831 2.9019 H 0 0 0 0 0 0 -3.6427 3.0782 5.4726 H 0 0 0 0 0 0 -4.0684 0.8430 6.3977 H 0 0 0 0 0 0 -3.1232 -0.9395 2.5932 H 0 0 0 0 0 0 -2.7043 1.2865 1.6402 H 0 0 0 0 0 0 -5.5087 -2.0846 3.9031 H 0 0 0 0 0 0 -5.4153 -4.3328 5.3988 H 0 0 0 0 0 0 -3.3522 -3.9993 7.1424 H 0 0 0 0 0 0 -2.2329 -1.1618 7.7792 H 0 0 0 0 0 0 1.8193 0.7677 7.1932 H 0 0 0 0 0 0 2.2409 -2.7894 3.4439 H 0 0 0 0 0 0 2.9321 -2.9904 1.0676 H 0 0 0 0 0 0 2.3542 -1.1937 -0.5574 H 0 0 0 0 0 0 1.0803 0.8098 0.2043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 23 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 M END > ZINC03853090 > -19.313 > 0.000111334 > 1 > ZINC03853090-2070 $$$$ ZINC03853198 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.1849 6.3601 1.9103 C 0 0 0 0 0 0 -4.2417 6.8988 0.9516 C 0 0 0 0 0 0 -5.0162 6.0190 0.1415 C 0 0 0 0 0 0 -6.0105 6.5627 -0.7030 C 0 0 0 0 0 0 -6.2292 7.9494 -0.7669 C 0 0 0 0 0 0 -5.4476 8.8149 0.0149 C 0 0 0 0 0 0 -4.4569 8.2985 0.8688 C 0 0 0 0 0 0 -3.5209 9.4180 1.7971 Cl 0 0 0 0 0 0 -4.8280 4.5689 0.1266 C 0 0 0 0 0 0 -5.7161 3.5336 0.0515 C 0 0 0 0 0 0 -4.9443 2.3389 0.0502 C 0 0 0 0 0 0 -3.6336 2.7225 0.1171 C 0 0 0 0 0 0 -3.5560 4.0805 0.1510 O 0 0 0 0 0 0 -2.4260 1.9526 0.1392 C 0 0 0 0 0 0 -1.1142 2.2651 0.0315 C 0 0 0 0 0 0 -0.4797 3.5507 -0.2000 C 0 0 0 0 0 0 -0.9677 4.6591 -0.3874 O 0 0 0 0 0 0 0.8247 3.3099 -0.2019 N 0 0 0 0 0 0 1.1103 1.9616 -0.0258 N 0 0 0 0 0 0 -0.0443 1.2880 0.1243 C 0 0 0 0 0 0 -0.1623 0.0771 0.3147 O 0 0 0 0 0 0 2.4529 1.4831 0.0026 C 0 0 0 0 0 0 2.7822 0.1817 -0.4455 C 0 0 0 0 0 0 4.1184 -0.2631 -0.4305 C 0 0 0 0 0 0 5.1408 0.5880 0.0284 C 0 0 0 0 0 0 4.8256 1.8855 0.4727 C 0 0 0 0 0 0 3.4898 2.3323 0.4578 C 0 0 0 0 0 0 -2.2295 6.2629 1.3948 H 0 0 0 0 0 0 -3.0400 7.0117 2.7708 H 0 0 0 0 0 0 -3.4623 5.3882 2.3154 H 0 0 0 0 0 0 -6.6084 5.9129 -1.3267 H 0 0 0 0 0 0 -6.9879 8.3507 -1.4228 H 0 0 0 0 0 0 -5.6045 9.8814 -0.0390 H 0 0 0 0 0 0 -6.7896 3.6340 0.0073 H 0 0 0 0 0 0 -5.3047 1.3217 0.0037 H 0 0 0 0 0 0 -2.6234 0.9026 0.3065 H 0 0 0 0 0 0 1.6018 3.9176 -0.4038 H 0 0 0 0 0 0 2.0171 -0.4892 -0.8094 H 0 0 0 0 0 0 4.3576 -1.2599 -0.7724 H 0 0 0 0 0 0 6.1656 0.2445 0.0411 H 0 0 0 0 0 0 5.6101 2.5376 0.8292 H 0 0 0 0 0 0 3.2749 3.3274 0.8178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03853198 > 11.5244 > 5.02494e-05 > 1 > ZINC03853198-2071 $$$$ ZINC03853212 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 6.5042 6.4923 -3.3684 C 0 0 0 0 0 0 5.5845 6.7929 -2.3296 O 0 0 0 0 0 0 5.9185 7.7806 -1.4227 C 0 0 0 0 0 0 7.0589 8.6088 -1.5607 C 0 0 0 0 0 0 7.3318 9.6131 -0.6164 C 0 0 0 0 0 0 6.4681 9.8125 0.4759 C 0 0 0 0 0 0 6.7491 10.8326 1.4085 C 0 0 0 0 0 0 5.8924 11.0461 2.5040 C 0 0 0 0 0 0 4.7525 10.2389 2.6695 C 0 0 0 0 0 0 4.4690 9.2182 1.7417 C 0 0 0 0 0 0 5.3219 8.9920 0.6335 C 0 0 0 0 0 0 5.0590 7.9635 -0.3097 C 0 0 0 0 0 0 3.8558 7.1170 -0.1865 C 0 0 0 0 0 0 3.7837 5.7765 0.0190 C 0 0 0 0 0 0 4.9551 4.9282 0.2722 C 0 0 0 0 0 0 6.1087 5.3216 0.4364 O 0 0 0 0 0 0 4.7320 3.6140 0.3383 N 0 0 0 0 0 0 3.5556 2.9570 0.2494 C 0 0 0 0 0 0 3.6146 1.2890 0.3449 S 0 0 0 0 0 0 2.4389 3.7495 0.0990 N 0 0 0 0 0 0 2.4705 5.1139 -0.0019 C 0 0 0 0 0 0 1.4261 5.7664 -0.1143 O 0 0 0 0 0 0 1.1447 3.1377 0.0411 C 0 0 0 0 0 0 0.5860 2.7718 -1.2054 C 0 0 0 0 0 0 -0.6889 2.1763 -1.2606 C 0 0 0 0 0 0 -1.4127 1.9465 -0.0747 C 0 0 0 0 0 0 -0.8629 2.3137 1.1687 C 0 0 0 0 0 0 0.4116 2.9096 1.2288 C 0 0 0 0 0 0 6.1269 5.6511 -3.9496 H 0 0 0 0 0 0 6.6247 7.3351 -4.0501 H 0 0 0 0 0 0 7.4779 6.2057 -2.9685 H 0 0 0 0 0 0 7.7414 8.4996 -2.3886 H 0 0 0 0 0 0 8.2062 10.2350 -0.7401 H 0 0 0 0 0 0 7.6226 11.4566 1.2880 H 0 0 0 0 0 0 6.1101 11.8286 3.2165 H 0 0 0 0 0 0 4.0938 10.4013 3.5104 H 0 0 0 0 0 0 3.5879 8.6146 1.8989 H 0 0 0 0 0 0 2.9390 7.6598 -0.3687 H 0 0 0 0 0 0 5.5486 3.0411 0.4824 H 0 0 0 0 0 0 1.1319 2.9443 -2.1214 H 0 0 0 0 0 0 -1.1119 1.8958 -2.2142 H 0 0 0 0 0 0 -2.3907 1.4891 -0.1189 H 0 0 0 0 0 0 -1.4194 2.1382 2.0778 H 0 0 0 0 0 0 0.8231 3.1877 2.1880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03853212 > 14.3194 > 8.06879e-05 > 1 > ZINC03853212-2072 $$$$ ZINC03853213 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.7303 0.9665 -1.4442 C 0 0 0 0 0 0 1.6348 1.6121 -0.5600 O 0 0 0 0 0 0 1.0987 2.3152 0.5007 C 0 0 0 0 0 0 -0.1847 2.0399 1.0292 C 0 0 0 0 0 0 -0.6743 2.7629 2.1300 C 0 0 0 0 0 0 0.1125 3.7660 2.7247 C 0 0 0 0 0 0 -0.3893 4.4761 3.8352 C 0 0 0 0 0 0 0.3858 5.4810 4.4425 C 0 0 0 0 0 0 1.6650 5.7789 3.9393 C 0 0 0 0 0 0 2.1696 5.0731 2.8300 C 0 0 0 0 0 0 1.4019 4.0572 2.2091 C 0 0 0 0 0 0 1.8892 3.3377 1.0856 C 0 0 0 0 0 0 3.2380 3.6065 0.5456 C 0 0 0 0 0 0 3.5917 3.9984 -0.7058 C 0 0 0 0 0 0 5.0110 4.0620 -1.0479 C 0 0 0 0 0 0 5.9309 3.9012 -0.2458 O 0 0 0 0 0 0 5.3091 4.2844 -2.3295 N 0 0 0 0 0 0 4.4598 4.4782 -3.3619 C 0 0 0 0 0 0 5.1439 4.6502 -4.8776 S 0 0 0 0 0 0 3.1221 4.5209 -3.0351 N 0 0 0 0 0 0 2.6322 4.3678 -1.7656 C 0 0 0 0 0 0 1.4338 4.5578 -1.5343 O 0 0 0 0 0 0 2.1525 4.7368 -4.0675 C 0 0 0 0 0 0 1.7664 6.0502 -4.4223 C 0 0 0 0 0 0 0.8066 6.2553 -5.4320 C 0 0 0 0 0 0 0.2259 5.1531 -6.0888 C 0 0 0 0 0 0 0.6029 3.8432 -5.7350 C 0 0 0 0 0 0 1.5622 3.6332 -4.7258 C 0 0 0 0 0 0 -0.0665 1.6402 -1.7641 H 0 0 0 0 0 0 1.2678 0.6469 -2.3367 H 0 0 0 0 0 0 0.2929 0.0782 -0.9875 H 0 0 0 0 0 0 -0.8102 1.2665 0.6118 H 0 0 0 0 0 0 -1.6560 2.5372 2.5196 H 0 0 0 0 0 0 -1.3714 4.2538 4.2264 H 0 0 0 0 0 0 -0.0017 6.0235 5.2927 H 0 0 0 0 0 0 2.2607 6.5517 4.4031 H 0 0 0 0 0 0 3.1528 5.3298 2.4660 H 0 0 0 0 0 0 4.0256 3.3542 1.2415 H 0 0 0 0 0 0 6.2906 4.2872 -2.5591 H 0 0 0 0 0 0 2.2034 6.9024 -3.9228 H 0 0 0 0 0 0 0.5151 7.2598 -5.7021 H 0 0 0 0 0 0 -0.5102 5.3130 -6.8636 H 0 0 0 0 0 0 0.1559 2.9986 -6.2386 H 0 0 0 0 0 0 1.8438 2.6247 -4.4609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03853213 > 14.6145 > 5.50677e-05 > 1 > ZINC03853213-2073 $$$$ ZINC03853220 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.8780 3.7304 1.1784 C 0 0 0 0 0 0 -4.9063 3.7169 0.0166 C 0 0 0 0 0 0 -5.3209 4.1498 -1.2596 C 0 0 0 0 0 0 -4.4157 4.1407 -2.3381 C 0 0 0 0 0 0 -3.0927 3.6990 -2.1473 C 0 0 0 0 0 0 -2.6707 3.2605 -0.8714 C 0 0 0 0 0 0 -3.5813 3.2763 0.2102 C 0 0 0 0 0 0 -1.3232 2.8205 -0.6648 N 0 0 0 0 0 0 -0.4275 3.7777 -0.2701 C 0 0 0 0 0 0 -0.7517 4.9697 -0.2632 O 0 0 0 0 0 0 0.9243 3.3259 0.1144 C 0 0 0 0 0 0 1.8438 4.1057 0.7400 C 0 0 0 0 0 0 1.6860 5.4715 1.2817 C 0 0 0 0 0 0 2.5189 6.5301 0.8305 C 0 0 0 0 0 0 3.5026 6.3266 -0.1684 C 0 0 0 0 0 0 4.3139 7.3913 -0.6059 C 0 0 0 0 0 0 4.1525 8.6745 -0.0532 C 0 0 0 0 0 0 3.1783 8.8927 0.9380 C 0 0 0 0 0 0 2.3642 7.8291 1.3800 C 0 0 0 0 0 0 1.3958 8.0639 2.3730 C 0 0 0 0 0 0 0.5833 7.0128 2.8306 C 0 0 0 0 0 0 0.7224 5.7107 2.2951 C 0 0 0 0 0 0 -0.0327 4.6424 2.7361 O 0 0 0 0 0 0 -1.3068 4.9303 3.2939 C 0 0 0 0 0 0 1.2734 1.9429 -0.2036 C 0 0 0 0 0 0 2.3950 1.4556 -0.0631 O 0 0 0 0 0 0 0.2859 1.1634 -0.6490 N 0 0 0 0 0 0 -1.0066 1.4942 -0.8612 C 0 0 0 0 0 0 -2.0299 0.2627 -1.3417 S 0 0 0 0 0 0 -5.7774 4.6583 1.7417 H 0 0 0 0 0 0 -6.9076 3.6505 0.8283 H 0 0 0 0 0 0 -5.6875 2.8948 1.8525 H 0 0 0 0 0 0 -6.3337 4.4922 -1.4175 H 0 0 0 0 0 0 -4.7361 4.4747 -3.3140 H 0 0 0 0 0 0 -2.4057 3.6996 -2.9806 H 0 0 0 0 0 0 -3.2625 2.9484 1.1887 H 0 0 0 0 0 0 2.8026 3.6680 0.9796 H 0 0 0 0 0 0 3.6491 5.3557 -0.6168 H 0 0 0 0 0 0 5.0600 7.2224 -1.3688 H 0 0 0 0 0 0 4.7742 9.4914 -0.3899 H 0 0 0 0 0 0 3.0591 9.8813 1.3569 H 0 0 0 0 0 0 1.2754 9.0508 2.7949 H 0 0 0 0 0 0 -0.1353 7.2264 3.6060 H 0 0 0 0 0 0 -1.2173 5.3493 4.2965 H 0 0 0 0 0 0 -1.8747 5.6165 2.6631 H 0 0 0 0 0 0 -1.8805 4.0071 3.3731 H 0 0 0 0 0 0 0.5301 0.2017 -0.8269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 M END > ZINC03853220 > 14.0329 > 0.00016338 > 1 > ZINC03853220-2074 $$$$ ZINC03853229 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.0048 7.1940 -0.5921 C 0 0 0 0 0 0 3.2425 5.8863 -0.5292 C 0 0 0 0 0 0 1.9772 5.8355 0.0922 C 0 0 0 0 0 0 1.2652 4.6216 0.1560 C 0 0 0 0 0 0 1.8276 3.4540 -0.4056 C 0 0 0 0 0 0 3.0968 3.4977 -1.0282 C 0 0 0 0 0 0 3.8001 4.7167 -1.0865 C 0 0 0 0 0 0 1.0734 2.1812 -0.3351 C 0 0 0 0 0 0 1.5530 1.1046 -0.8500 N 0 0 0 0 0 0 0.7603 0.0351 -0.7088 N 0 0 0 0 0 0 1.1436 -1.1932 -1.2444 C 0 0 0 0 0 0 2.2632 -1.3078 -1.8827 N 0 0 0 0 0 0 0.1754 -2.2659 -1.0153 C 0 0 0 0 0 0 0.4656 -3.4948 -1.5257 C 0 0 0 0 0 0 -0.3389 -4.7274 -1.5517 C 0 0 0 0 0 0 -1.6014 -4.7681 -2.1823 C 0 0 0 0 0 0 -2.3368 -5.9680 -2.2263 C 0 0 0 0 0 0 -1.8092 -7.1398 -1.6518 C 0 0 0 0 0 0 -0.5419 -7.1132 -1.0351 C 0 0 0 0 0 0 0.1914 -5.9092 -0.9947 C 0 0 0 0 0 0 0.0342 -8.3740 -0.4247 C 0 0 0 0 0 0 -1.0645 -1.9952 -0.2296 C 0 0 0 0 0 0 -1.8708 -2.8707 0.0763 O 0 0 0 0 0 0 -1.3127 -0.6848 0.2016 N 0 0 0 0 0 0 -0.4354 0.2376 -0.0346 C 0 0 0 0 0 0 -0.5164 1.9695 0.4295 S 0 0 0 0 0 0 4.6422 7.3007 0.2859 H 0 0 0 0 0 0 4.6349 7.2359 -1.4811 H 0 0 0 0 0 0 3.3215 8.0432 -0.6259 H 0 0 0 0 0 0 1.5473 6.7284 0.5234 H 0 0 0 0 0 0 0.2982 4.6105 0.6367 H 0 0 0 0 0 0 3.5434 2.6147 -1.4620 H 0 0 0 0 0 0 4.7707 4.7490 -1.5609 H 0 0 0 0 0 0 2.7228 -0.4062 -1.8886 H 0 0 0 0 0 0 1.3905 -3.6108 -2.0733 H 0 0 0 0 0 0 -2.0108 -3.8744 -2.6300 H 0 0 0 0 0 0 -3.3060 -5.9884 -2.7025 H 0 0 0 0 0 0 -2.3792 -8.0569 -1.6905 H 0 0 0 0 0 0 1.1662 -5.8870 -0.5290 H 0 0 0 0 0 0 0.6413 -8.9035 -1.1593 H 0 0 0 0 0 0 0.6621 -8.1370 0.4347 H 0 0 0 0 0 0 -0.7587 -9.0418 -0.0871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 M END > ZINC03853229 > 39.5401 > 0.000123774 > 1 > ZINC03853229-2075 $$$$ ZINC03853269 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 6.6504 5.1643 2.9570 C 0 0 0 0 0 0 6.9046 3.9952 2.0289 C 0 0 0 0 0 0 8.0227 3.9979 1.1704 C 0 0 0 0 0 0 8.2513 2.9068 0.3107 C 0 0 0 0 0 0 7.3630 1.8139 0.3058 C 0 0 0 0 0 0 6.2339 1.8069 1.1504 C 0 0 0 0 0 0 6.0206 2.8965 2.0224 C 0 0 0 0 0 0 5.3556 0.6244 1.1661 C 0 0 0 0 0 0 4.0141 0.5023 0.9561 C 0 0 0 0 0 0 3.1570 1.6139 0.5268 C 0 0 0 0 0 0 3.5238 2.8240 0.2647 N 0 0 0 0 0 0 1.8138 1.2618 0.3902 N 0 0 0 0 0 0 1.3240 -0.0172 0.6188 C 0 0 0 0 0 0 2.0474 -1.0277 0.9802 N 0 0 0 0 0 0 3.4238 -0.8502 1.1654 C 0 0 0 0 0 0 4.1051 -1.8199 1.5000 O 0 0 0 0 0 0 -0.4482 0.0078 0.3248 S 0 0 0 0 0 0 -0.2842 1.7290 -0.0576 C 0 0 0 0 0 0 0.9141 2.1835 0.0236 N 0 0 0 0 0 0 -1.4013 2.6129 -0.4378 C 0 0 0 0 0 0 -2.2416 2.1642 -1.4785 C 0 0 0 0 0 0 -3.3227 2.9642 -1.8939 C 0 0 0 0 0 0 -3.5607 4.2033 -1.2693 C 0 0 0 0 0 0 -2.7240 4.6451 -0.2254 C 0 0 0 0 0 0 -1.6356 3.8573 0.2096 C 0 0 0 0 0 0 -0.7806 4.3716 1.3600 C 0 0 0 0 0 0 7.0367 4.9452 3.9524 H 0 0 0 0 0 0 7.1345 6.0697 2.5901 H 0 0 0 0 0 0 5.5814 5.3636 3.0373 H 0 0 0 0 0 0 8.7076 4.8333 1.1672 H 0 0 0 0 0 0 9.1089 2.9071 -0.3456 H 0 0 0 0 0 0 7.5480 0.9790 -0.3540 H 0 0 0 0 0 0 5.1628 2.8902 2.6786 H 0 0 0 0 0 0 5.9037 -0.2548 1.4715 H 0 0 0 0 0 0 2.7125 3.3546 -0.0237 H 0 0 0 0 0 0 -2.0620 1.2175 -1.9683 H 0 0 0 0 0 0 -3.9679 2.6296 -2.6935 H 0 0 0 0 0 0 -4.3901 4.8174 -1.5904 H 0 0 0 0 0 0 -2.9284 5.5973 0.2433 H 0 0 0 0 0 0 0.1902 4.7071 0.9939 H 0 0 0 0 0 0 -1.2563 5.2152 1.8608 H 0 0 0 0 0 0 -0.6212 3.5954 2.1090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 35 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03853269 > 48.6075 > 0.000114495 > 1 > ZINC03853269-2076 $$$$ ZINC03853466 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.4445 4.1072 2.5812 C 0 0 0 0 0 0 -3.4941 3.0237 1.5149 C 0 0 0 0 0 0 -4.4312 3.2132 0.3051 C 0 0 1 0 0 0 -4.9566 1.8557 -0.2501 C 0 0 1 0 0 0 -5.3243 2.0823 -1.2514 H 0 0 0 0 0 0 -3.8230 0.7955 -0.3581 C 0 0 1 0 0 0 -4.2521 -0.1857 -0.1531 H 0 0 0 0 0 0 -3.1891 0.6497 -1.7573 C 0 0 0 0 0 0 -3.6359 1.2176 -2.7522 O 0 0 0 0 0 0 -1.9668 -0.2749 -1.8715 C 0 0 0 0 0 0 -1.4144 -0.7794 -0.5123 C 0 0 0 0 0 0 -1.5948 0.2387 0.5974 C 0 0 0 0 0 0 -2.6878 1.0176 0.6502 C 0 0 0 0 0 0 -2.7394 2.0045 1.6355 N 0 0 0 0 0 0 -6.1768 1.2768 0.4778 C 0 0 0 0 0 0 -6.0585 0.7336 1.7780 C 0 0 0 0 0 0 -7.1916 0.2283 2.4445 C 0 0 0 0 0 0 -8.4507 0.2570 1.8180 C 0 0 0 0 0 0 -8.5763 0.7899 0.5224 C 0 0 0 0 0 0 -7.4447 1.2955 -0.1466 C 0 0 0 0 0 0 -9.5394 -0.2206 2.4635 F 0 0 0 0 0 0 -5.5033 4.3162 0.4780 C 0 0 0 0 0 0 -5.4035 5.3454 -0.1872 O 0 0 0 0 0 0 -6.4941 4.0923 1.3630 N 0 0 0 0 0 0 -7.5852 4.9230 1.7304 C 0 0 0 0 0 0 -7.5897 6.3296 1.5699 C 0 0 0 0 0 0 -8.7040 7.0870 1.9803 C 0 0 0 0 0 0 -9.8175 6.4507 2.5604 C 0 0 0 0 0 0 -9.8143 5.0541 2.7340 C 0 0 0 0 0 0 -8.7011 4.2953 2.3245 C 0 0 0 0 0 0 -4.3450 4.0877 3.1948 H 0 0 0 0 0 0 -2.5880 3.9578 3.2397 H 0 0 0 0 0 0 -3.3428 5.0937 2.1274 H 0 0 0 0 0 0 -1.1914 0.2976 -2.3809 H 0 0 0 0 0 0 -2.2085 -1.1148 -2.5227 H 0 0 0 0 0 0 -1.9040 -1.7081 -0.2171 H 0 0 0 0 0 0 -0.3521 -1.0023 -0.6144 H 0 0 0 0 0 0 -0.7937 0.3495 1.3159 H 0 0 0 0 0 0 -3.7732 3.5998 -0.4756 H 0 0 0 0 0 0 -5.0993 0.6948 2.2751 H 0 0 0 0 0 0 -7.0991 -0.1869 3.4375 H 0 0 0 0 0 0 -9.5448 0.8107 0.0442 H 0 0 0 0 0 0 -7.5628 1.7059 -1.1401 H 0 0 0 0 0 0 -6.5201 3.1546 1.7371 H 0 0 0 0 0 0 -6.7475 6.8503 1.1389 H 0 0 0 0 0 0 -8.7012 8.1594 1.8496 H 0 0 0 0 0 0 -10.6716 7.0341 2.8736 H 0 0 0 0 0 0 -10.6668 4.5637 3.1813 H 0 0 0 0 0 0 -8.7182 3.2243 2.4657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03853466 > 4_R_15_3_6_5 > 6_R_8_13_4_7 > 31.5249 > 7.83835e-05 > 1 > 3_R_22_2_4_39 > 4_R_15_3_6_5 > 6_R_8_13_4_7 > 3_R_22_2_4_39 > 4_R_15_3_6_5 > 6_R_8_13_4_7 > ZINC03853466-2077 $$$$ ZINC03853466 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.2207 4.5822 2.0832 C 0 0 0 0 0 0 -3.5087 3.2750 1.3555 C 0 0 0 0 0 0 -4.6868 2.9769 0.7354 C 0 0 0 0 0 0 -4.8553 1.6630 -0.0420 C 0 0 1 0 0 0 -4.6236 1.9297 -1.0747 H 0 0 0 0 0 0 -3.8316 0.5892 0.4170 C 0 0 1 0 0 0 -4.2322 0.0958 1.3012 H 0 0 0 0 0 0 -3.6117 -0.5273 -0.6227 C 0 0 0 0 0 0 -4.3965 -1.4663 -0.7313 O 0 0 0 0 0 0 -2.3727 -0.4403 -1.5186 C 0 0 0 0 0 0 -1.0778 -0.1013 -0.7378 C 0 0 0 0 0 0 -1.2859 0.3215 0.7330 C 0 0 0 0 0 0 -2.5084 1.2101 0.8718 C 0 0 0 0 0 0 -2.4156 2.3989 1.3158 N 0 0 0 0 0 0 -6.2871 1.1200 -0.0161 C 0 0 0 0 0 0 -6.8631 0.6657 1.1924 C 0 0 0 0 0 0 -8.1836 0.1759 1.2092 C 0 0 0 0 0 0 -8.9369 0.1372 0.0216 C 0 0 0 0 0 0 -8.3701 0.5893 -1.1839 C 0 0 0 0 0 0 -7.0496 1.0793 -1.2040 C 0 0 0 0 0 0 -10.2060 -0.3331 0.0405 F 0 0 0 0 0 0 -5.7885 3.9394 0.7121 C 0 0 0 0 0 0 -6.2194 4.4528 -0.3187 O 0 0 0 0 0 0 -6.2962 4.1507 1.9410 N 0 0 0 0 0 0 -7.3683 4.9902 2.3477 C 0 0 0 0 0 0 -7.8795 6.0525 1.5626 C 0 0 0 0 0 0 -8.9344 6.8502 2.0465 C 0 0 0 0 0 0 -9.4844 6.6017 3.3178 C 0 0 0 0 0 0 -8.9750 5.5548 4.1081 C 0 0 0 0 0 0 -7.9200 4.7562 3.6260 C 0 0 0 0 0 0 -3.7585 4.6290 3.0300 H 0 0 0 0 0 0 -2.1570 4.6831 2.3041 H 0 0 0 0 0 0 -3.5063 5.4426 1.4764 H 0 0 0 0 0 0 -2.5637 0.3258 -2.2703 H 0 0 0 0 0 0 -2.2554 -1.3807 -2.0580 H 0 0 0 0 0 0 -0.3943 -0.9502 -0.7731 H 0 0 0 0 0 0 -0.5689 0.7077 -1.2639 H 0 0 0 0 0 0 -0.4006 0.8363 1.1102 H 0 0 0 0 0 0 -1.4231 -0.5573 1.3648 H 0 0 0 0 0 0 -6.2995 0.6904 2.1129 H 0 0 0 0 0 0 -8.6252 -0.1726 2.1307 H 0 0 0 0 0 0 -8.9532 0.5612 -2.0922 H 0 0 0 0 0 0 -6.6322 1.4307 -2.1364 H 0 0 0 0 0 0 -5.8757 3.5974 2.6687 H 0 0 0 0 0 0 -7.4763 6.2806 0.5874 H 0 0 0 0 0 0 -9.3202 7.6554 1.4382 H 0 0 0 0 0 0 -10.2948 7.2147 3.6858 H 0 0 0 0 0 0 -9.3950 5.3637 5.0849 H 0 0 0 0 0 0 -7.5452 3.9567 4.2481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 14 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03853466 > 4_S_3_15_6_5 > 6_R_8_13_4_7 > 43.2657 > 0.000102354 > 1 > 4_S_3_15_6_5 > 6_R_8_13_4_7 > 4_S_3_15_6_5 > 6_R_8_13_4_7 > ZINC03853466-2078 $$$$ ZINC03853466 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.2292 4.1051 2.2002 C 0 0 0 0 0 0 -3.5371 3.0870 1.3768 C 0 0 0 0 0 0 -4.5273 3.2286 0.2058 C 0 0 1 0 0 0 -4.9754 1.8537 -0.3699 C 0 0 1 0 0 0 -5.2611 2.0532 -1.4042 H 0 0 0 0 0 0 -3.8441 0.7931 -0.3870 C 0 0 1 0 0 0 -4.3097 -0.1915 -0.3433 H 0 0 0 0 0 0 -2.9779 0.7557 -1.6577 C 0 0 0 0 0 0 -3.1550 1.5051 -2.6160 O 0 0 0 0 0 0 -1.8910 -0.3254 -1.6876 C 0 0 0 0 0 0 -1.0667 -0.3396 -0.3780 C 0 0 0 0 0 0 -1.9328 -0.2564 0.8988 C 0 0 0 0 0 0 -2.8871 0.9183 0.7928 C 0 0 0 0 0 0 -2.8155 1.9096 1.5869 N 0 0 0 0 0 0 -6.2464 1.2823 0.2752 C 0 0 0 0 0 0 -6.2441 0.8364 1.6177 C 0 0 0 0 0 0 -7.4239 0.3410 2.2058 C 0 0 0 0 0 0 -8.6156 0.2879 1.4605 C 0 0 0 0 0 0 -8.6271 0.7292 0.1251 C 0 0 0 0 0 0 -7.4480 1.2233 -0.4662 C 0 0 0 0 0 0 -9.7483 -0.1856 2.0295 F 0 0 0 0 0 0 -5.7215 4.1993 0.3453 C 0 0 0 0 0 0 -6.0545 4.8789 -0.6238 O 0 0 0 0 0 0 -6.3490 4.2211 1.5351 N 0 0 0 0 0 0 -7.4993 4.9545 1.9249 C 0 0 0 0 0 0 -7.8665 6.1916 1.3437 C 0 0 0 0 0 0 -9.0118 6.8755 1.7959 C 0 0 0 0 0 0 -9.7942 6.3354 2.8341 C 0 0 0 0 0 0 -9.4278 5.1108 3.4234 C 0 0 0 0 0 0 -8.2823 4.4262 2.9734 C 0 0 0 0 0 0 -2.5076 -1.1730 1.0360 H 0 0 0 0 0 0 -2.4987 3.9853 2.9881 H 0 0 0 0 0 0 -3.6835 5.0806 2.0998 H 0 0 0 0 0 0 -1.2410 -0.1629 -2.5479 H 0 0 0 0 0 0 -2.3792 -1.2887 -1.8353 H 0 0 0 0 0 0 -0.4457 -1.2351 -0.3440 H 0 0 0 0 0 0 -0.3741 0.5042 -0.3915 H 0 0 0 0 0 0 -1.3005 -0.1452 1.7813 H 0 0 0 0 0 0 -3.9031 3.6800 -0.5681 H 0 0 0 0 0 0 -5.3438 0.8785 2.2128 H 0 0 0 0 0 0 -7.4216 0.0021 3.2312 H 0 0 0 0 0 0 -9.5455 0.6937 -0.4421 H 0 0 0 0 0 0 -7.4801 1.5729 -1.4888 H 0 0 0 0 0 0 -6.0160 3.5390 2.1977 H 0 0 0 0 0 0 -7.2793 6.6339 0.5523 H 0 0 0 0 0 0 -9.2878 7.8167 1.3433 H 0 0 0 0 0 0 -10.6736 6.8609 3.1778 H 0 0 0 0 0 0 -10.0272 4.6946 4.2201 H 0 0 0 0 0 0 -8.0188 3.4849 3.4334 H 0 0 0 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03853466 > 4_R_15_3_6_5 > 6_R_8_13_4_7 > 29.1333 > 6.12355e-05 > 1 > 3_R_22_2_4_39 > 4_R_15_3_6_5 > 6_R_8_13_4_7 > 3_R_22_2_4_39 > 4_R_15_3_6_5 > 6_R_8_13_4_7 > ZINC03853466-2079 $$$$ ZINC03853505 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.1275 3.7293 3.3405 C 0 0 0 0 0 0 0.5993 4.8723 2.4407 C 0 0 0 0 0 0 -0.3508 5.0263 1.3980 O 0 0 0 0 0 0 -0.2566 6.1489 0.6004 C 0 0 0 0 0 0 0.9493 6.8673 0.4232 C 0 0 0 0 0 0 0.9954 7.9843 -0.4286 C 0 0 0 0 0 0 -0.1584 8.3948 -1.1215 C 0 0 0 0 0 0 -0.0935 9.5106 -1.9818 C 0 0 0 0 0 0 -1.2383 9.9317 -2.6831 C 0 0 0 0 0 0 -2.4517 9.2380 -2.5247 C 0 0 0 0 0 0 -2.5215 8.1242 -1.6658 C 0 0 0 0 0 0 -1.3770 7.6877 -0.9547 C 0 0 0 0 0 0 -1.4269 6.5720 -0.0780 C 0 0 0 0 0 0 -2.6738 5.8021 0.1014 C 0 0 0 0 0 0 -3.3978 5.6129 1.2353 C 0 0 0 0 0 0 -4.5333 4.6938 1.1956 C 0 0 0 0 0 0 -4.9438 4.1337 0.1792 O 0 0 0 0 0 0 -5.1422 4.4415 2.3554 N 0 0 0 0 0 0 -4.8611 4.9500 3.5744 C 0 0 0 0 0 0 -5.7843 4.3928 4.8519 S 0 0 0 0 0 0 -3.8467 5.8813 3.6146 N 0 0 0 0 0 0 -3.1204 6.2810 2.5238 C 0 0 0 0 0 0 -2.2852 7.1842 2.6331 O 0 0 0 0 0 0 -3.5181 6.5059 4.8624 C 0 0 0 0 0 0 -2.5657 5.9170 5.7262 C 0 0 0 0 0 0 -2.2397 6.5373 6.9475 C 0 0 0 0 0 0 -2.8589 7.7485 7.3115 C 0 0 0 0 0 0 -3.8049 8.3415 6.4534 C 0 0 0 0 0 0 -4.1342 7.7243 5.2313 C 0 0 0 0 0 0 -0.8609 3.9380 3.7476 H 0 0 0 0 0 0 0.0695 2.7940 2.7835 H 0 0 0 0 0 0 0.8122 3.5816 4.1757 H 0 0 0 0 0 0 1.5821 4.6346 2.0320 H 0 0 0 0 0 0 0.6809 5.7923 3.0226 H 0 0 0 0 0 0 1.8583 6.5716 0.9228 H 0 0 0 0 0 0 1.9253 8.5194 -0.5527 H 0 0 0 0 0 0 0.8345 10.0490 -2.1078 H 0 0 0 0 0 0 -1.1853 10.7870 -3.3411 H 0 0 0 0 0 0 -3.3319 9.5612 -3.0613 H 0 0 0 0 0 0 -3.4682 7.6159 -1.5626 H 0 0 0 0 0 0 -2.9639 5.2601 -0.7876 H 0 0 0 0 0 0 -5.9030 3.7811 2.3179 H 0 0 0 0 0 0 -2.0868 4.9870 5.4602 H 0 0 0 0 0 0 -1.5145 6.0827 7.6065 H 0 0 0 0 0 0 -2.6078 8.2234 8.2491 H 0 0 0 0 0 0 -4.2780 9.2719 6.7319 H 0 0 0 0 0 0 -4.8584 8.1902 4.5793 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03853505 > 11.9902 > 4.99149e-05 > 1 > ZINC03853505-2080 $$$$ ZINC03853521 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 10.2881 -4.2860 6.2689 C 0 0 0 0 0 0 8.8914 -4.3582 6.1072 C 0 0 0 0 0 0 8.2089 -3.3716 5.3601 C 0 0 0 0 0 0 8.9435 -2.3383 4.7428 C 0 0 0 0 0 0 10.3404 -2.2666 4.9049 C 0 0 0 0 0 0 11.0189 -3.2383 5.6701 C 0 0 0 0 0 0 12.5259 -3.1538 5.8463 C 0 0 0 0 0 0 13.2815 -3.3911 4.5505 C 0 0 0 0 0 0 13.2936 -4.6633 3.9489 C 0 0 0 0 0 0 13.9992 -4.8348 2.7455 C 0 0 0 0 0 0 14.6702 -3.8379 2.1379 N 0 0 0 0 0 0 14.6588 -2.6218 2.7156 C 0 0 0 0 0 0 13.9815 -2.3470 3.9167 C 0 0 0 0 0 0 6.8092 -3.4409 5.1232 N 0 0 0 0 0 0 5.7948 -3.5594 6.0267 C 0 0 0 0 0 0 5.9939 -3.4879 7.6912 S 0 0 0 0 0 0 4.6345 -3.6933 5.3235 N 0 0 0 0 0 0 3.3570 -3.8904 5.7160 C 0 0 0 0 0 0 2.9504 -4.0940 6.8576 O 0 0 0 0 0 0 2.3906 -3.9447 4.5679 C 0 0 0 0 0 0 2.5072 -3.0462 3.4682 C 0 0 0 0 0 0 1.5902 -3.0934 2.3925 C 0 0 0 0 0 0 0.5607 -4.0449 2.4512 C 0 0 0 0 0 0 0.4316 -4.9062 3.5201 C 0 0 0 0 0 0 1.3263 -4.8799 4.6008 C 0 0 0 0 0 0 -0.6442 -5.7099 3.3285 O 0 0 0 0 0 0 -1.2011 -5.3204 2.0992 C 0 0 0 0 0 0 -0.4300 -4.2796 1.5548 O 0 0 0 0 0 0 10.7915 -5.0416 6.8546 H 0 0 0 0 0 0 8.3472 -5.1711 6.5668 H 0 0 0 0 0 0 8.4426 -1.5862 4.1511 H 0 0 0 0 0 0 10.8926 -1.4653 4.4350 H 0 0 0 0 0 0 12.7778 -2.1732 6.2516 H 0 0 0 0 0 0 12.8595 -3.8828 6.5858 H 0 0 0 0 0 0 12.7645 -5.4939 4.3924 H 0 0 0 0 0 0 14.0240 -5.7980 2.2575 H 0 0 0 0 0 0 15.2050 -1.8427 2.2046 H 0 0 0 0 0 0 14.0043 -1.3509 4.3332 H 0 0 0 0 0 0 6.5596 -3.3115 4.1575 H 0 0 0 0 0 0 4.7096 -3.6685 4.3239 H 0 0 0 0 0 0 3.2869 -2.2985 3.4483 H 0 0 0 0 0 0 1.6659 -2.4153 1.5550 H 0 0 0 0 0 0 1.2026 -5.5575 5.4342 H 0 0 0 0 0 0 -2.2240 -4.9751 2.2552 H 0 0 0 0 0 0 -1.2082 -6.1695 1.4147 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03853521 > 2.76397 > 6.08796e-05 > 1 > ZINC03853521-2081 $$$$ ZINC03853528 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 6.2710 -2.4801 0.2296 C 0 0 0 0 0 0 4.8937 -3.0966 0.0977 C 0 0 0 0 0 0 4.7150 -4.4783 0.2837 C 0 0 0 0 0 0 3.4323 -5.0360 0.1497 C 0 0 0 0 0 0 2.3160 -4.2420 -0.1719 C 0 0 0 0 0 0 2.4923 -2.8456 -0.3635 C 0 0 0 0 0 0 3.7887 -2.2858 -0.2241 C 0 0 0 0 0 0 1.3426 -2.0699 -0.6768 C 0 0 0 0 0 0 0.0978 -2.7270 -0.7781 C 0 0 0 0 0 0 0.0272 -4.1157 -0.5803 C 0 0 0 0 0 0 1.1169 -4.8418 -0.2752 N 0 0 0 0 0 0 -1.2424 -4.8653 -0.6911 C 0 0 0 0 0 0 -2.4840 -4.2534 -0.4203 C 0 0 0 0 0 0 -3.6607 -5.0076 -0.5482 C 0 0 0 0 0 0 -3.6720 -6.2982 -0.9232 N 0 0 0 0 0 0 -2.4916 -6.8892 -1.1821 C 0 0 0 0 0 0 -1.2646 -6.2192 -1.0825 C 0 0 0 0 0 0 1.3889 -0.5883 -0.9126 C 0 0 0 0 0 0 2.2089 -0.0905 -1.6804 O 0 0 0 0 0 0 0.4767 0.0750 -0.1843 N 0 0 0 0 0 0 0.1836 1.4573 -0.1411 C 0 0 0 0 0 0 -0.7361 1.8463 0.8566 C 0 0 0 0 0 0 -1.0981 3.2019 0.9750 C 0 0 0 0 0 0 -0.5365 4.1349 0.0900 C 0 0 0 0 0 0 0.3663 3.6655 -0.8785 C 0 0 0 0 0 0 0.7093 2.3662 -0.9895 N 0 0 0 0 0 0 -0.9896 5.9794 0.2026 Br 0 0 0 0 0 0 6.7208 -2.3523 -0.7555 H 0 0 0 0 0 0 6.2130 -1.5025 0.7091 H 0 0 0 0 0 0 6.9302 -3.1091 0.8285 H 0 0 0 0 0 0 5.5551 -5.1136 0.5262 H 0 0 0 0 0 0 3.2901 -6.0957 0.2925 H 0 0 0 0 0 0 3.9624 -1.2298 -0.3703 H 0 0 0 0 0 0 -0.7904 -2.1848 -1.0677 H 0 0 0 0 0 0 -2.5442 -3.2254 -0.1018 H 0 0 0 0 0 0 -4.6219 -4.5608 -0.3410 H 0 0 0 0 0 0 -2.5275 -7.9269 -1.4794 H 0 0 0 0 0 0 -0.3423 -6.7377 -1.3011 H 0 0 0 0 0 0 -0.0571 -0.5170 0.4275 H 0 0 0 0 0 0 -1.1656 1.1280 1.5390 H 0 0 0 0 0 0 -1.7968 3.5219 1.7338 H 0 0 0 0 0 0 0.8223 4.3461 -1.5823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC03853528 > -112.63 > 0.000100003 > 1 > ZINC03853528-2082 $$$$ ZINC03853683 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -4.6934 -4.4872 0.0777 C 0 0 0 0 0 0 -4.8270 -3.0751 0.0344 O 0 0 0 0 0 0 -3.6785 -2.3097 0.0054 C 0 0 0 0 0 0 -2.3691 -2.8512 0.0263 C 0 0 0 0 0 0 -1.2418 -2.0076 -0.0054 C 0 0 0 0 0 0 -1.3886 -0.6043 -0.0602 C 0 0 0 0 0 0 -2.6944 -0.0669 -0.0809 C 0 0 0 0 0 0 -3.8250 -0.9061 -0.0482 C 0 0 0 0 0 0 -5.3970 -0.1905 -0.0749 Cl 0 0 0 0 0 0 -0.2207 0.2723 -0.0935 C 0 0 0 0 0 0 -0.0748 1.6216 -0.2548 C 0 0 0 0 0 0 1.3218 1.8864 -0.1924 C 0 0 0 0 0 0 1.9379 0.6827 0.0092 C 0 0 0 0 0 0 1.0033 -0.3030 0.0683 O 0 0 0 0 0 0 3.3218 0.3379 0.1413 C 0 0 0 0 0 0 3.9995 -0.8330 0.1407 C 0 0 0 0 0 0 5.4285 -0.9261 0.3446 C 0 0 0 0 0 0 6.2378 -0.0257 0.5519 O 0 0 0 0 0 0 5.7256 -2.2157 0.2775 N 0 0 0 0 0 0 4.5980 -2.9955 0.0521 N 0 0 0 0 0 0 3.5195 -2.1961 -0.0565 C 0 0 0 0 0 0 2.3785 -2.5811 -0.3033 O 0 0 0 0 0 0 4.6892 -4.4137 -0.0598 C 0 0 0 0 0 0 3.6343 -5.2555 0.3659 C 0 0 0 0 0 0 3.7538 -6.6554 0.2701 C 0 0 0 0 0 0 4.9294 -7.2299 -0.2477 C 0 0 0 0 0 0 5.9865 -6.4025 -0.6701 C 0 0 0 0 0 0 5.8691 -5.0020 -0.5745 C 0 0 0 0 0 0 -4.1702 -4.8654 -0.8016 H 0 0 0 0 0 0 -4.1704 -4.8107 0.9786 H 0 0 0 0 0 0 -5.6843 -4.9410 0.0914 H 0 0 0 0 0 0 -2.1980 -3.9154 0.0656 H 0 0 0 0 0 0 -0.2559 -2.4534 0.0079 H 0 0 0 0 0 0 -2.8485 1.0010 -0.1204 H 0 0 0 0 0 0 -0.8767 2.3280 -0.4035 H 0 0 0 0 0 0 1.8156 2.8427 -0.2846 H 0 0 0 0 0 0 3.9377 1.2109 0.3092 H 0 0 0 0 0 0 6.5949 -2.7028 0.4217 H 0 0 0 0 0 0 2.7238 -4.8386 0.7727 H 0 0 0 0 0 0 2.9403 -7.2882 0.5949 H 0 0 0 0 0 0 5.0186 -8.3045 -0.3227 H 0 0 0 0 0 0 6.8872 -6.8437 -1.0722 H 0 0 0 0 0 0 6.6893 -4.3903 -0.9195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC03853683 > 16.9265 > 4.94846e-05 > 1 > ZINC03853683-2083 $$$$ ZINC03853789 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.3007 6.7813 -0.1740 C 0 0 0 0 0 0 -2.0063 5.9696 -0.0455 C 0 0 0 0 0 0 -2.2377 4.4612 -0.2169 C 0 0 0 0 0 0 -0.9422 3.6481 -0.0883 C 0 0 0 0 0 0 -1.2535 1.8699 -0.2971 S 0 0 0 0 0 0 0.3780 1.1666 -0.1402 C 0 0 0 0 0 0 0.4487 -0.1471 -0.3229 N 0 0 0 0 0 0 1.6813 -0.6778 -0.1927 C 0 0 0 0 0 0 2.8183 0.1295 0.0908 C 0 0 0 0 0 0 2.6136 1.4633 0.2808 N 0 0 0 0 0 0 1.3865 1.9906 0.1682 N 0 0 0 0 0 0 4.2375 -0.3398 0.1480 C 0 0 0 0 0 0 5.2765 0.6235 0.0139 C 0 0 0 0 0 0 6.6373 0.2705 0.0063 C 0 0 0 0 0 0 7.0071 -1.0753 0.1254 C 0 0 0 0 0 0 6.0099 -2.0533 0.2564 C 0 0 0 0 0 0 4.6414 -1.7064 0.2769 C 0 0 0 0 0 0 3.8036 -2.7469 0.4258 N 0 0 0 0 0 0 2.3912 -2.6804 0.6796 C 0 0 1 0 0 0 2.2419 -2.1765 1.6379 H 0 0 0 0 0 0 1.7104 -2.0350 -0.3314 O 0 0 0 0 0 0 1.8175 -4.0902 0.7388 C 0 0 0 0 0 0 0.4718 -4.2927 1.0902 C 0 0 0 0 0 0 -0.0313 -5.6033 1.1211 C 0 0 0 0 0 0 0.8337 -6.6633 0.8036 C 0 0 0 0 0 0 2.1633 -6.3666 0.4615 C 0 0 0 0 0 0 2.6540 -5.1127 0.4282 N 0 0 0 0 0 0 -3.7592 6.6419 -1.1536 H 0 0 0 0 0 0 -4.0292 6.4862 0.5819 H 0 0 0 0 0 0 -3.1062 7.8468 -0.0482 H 0 0 0 0 0 0 -1.5562 6.1632 0.9292 H 0 0 0 0 0 0 -1.2888 6.3175 -0.7900 H 0 0 0 0 0 0 -2.6884 4.2695 -1.1917 H 0 0 0 0 0 0 -2.9560 4.1151 0.5277 H 0 0 0 0 0 0 -0.4890 3.8153 0.8897 H 0 0 0 0 0 0 -0.2194 3.9698 -0.8393 H 0 0 0 0 0 0 5.0444 1.6722 -0.1016 H 0 0 0 0 0 0 7.3946 1.0344 -0.0991 H 0 0 0 0 0 0 8.0497 -1.3583 0.1169 H 0 0 0 0 0 0 6.3120 -3.0865 0.3533 H 0 0 0 0 0 0 4.0741 -3.6905 0.1547 H 0 0 0 0 0 0 -0.1676 -3.4503 1.3123 H 0 0 0 0 0 0 -1.0629 -5.7917 1.3807 H 0 0 0 0 0 0 0.4856 -7.6852 0.8147 H 0 0 0 0 0 0 2.8530 -7.1584 0.2088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC03853789 > 19_S_21_18_22_20 > -30.0959 > 0.00012577 > 1 > 19_S_21_18_22_20 > 19_S_21_18_22_20 > ZINC03853789-2084 $$$$ ZINC03853822 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.5856 5.0950 -0.4283 C 0 0 0 0 0 0 -0.2514 4.5621 0.1211 C 0 0 0 0 0 0 0.5732 3.8695 -0.8693 N 0 0 0 0 0 0 0.8824 4.6055 -2.0962 C 0 0 0 0 0 0 0.1086 4.0496 -3.2973 C 0 0 0 0 0 0 1.4050 2.8988 -0.4247 C 0 0 0 0 0 0 0.9705 1.5987 -0.0383 C 0 0 0 0 0 0 -0.3112 0.8967 -0.0535 C 0 0 0 0 0 0 -0.1901 -0.3777 0.4714 C 0 0 0 0 0 0 1.4296 -0.7914 0.9702 S 0 0 0 0 0 0 2.0194 0.7777 0.4748 C 0 0 0 0 0 0 3.3317 1.1130 0.5973 N 0 0 0 0 0 0 3.5673 2.3503 0.1786 C 0 0 0 0 0 0 2.7048 3.2356 -0.3048 N 0 0 0 0 0 0 -1.2129 -1.4220 0.7205 C 0 0 0 0 0 0 -2.3546 -1.1042 1.0449 O 0 0 0 0 0 0 -0.8207 -2.6884 0.4975 N 0 0 0 0 0 0 -1.5500 -3.9034 0.6397 C 0 0 0 0 0 0 -2.8065 -4.0146 1.2794 C 0 0 0 0 0 0 -3.4167 -5.2812 1.3613 C 0 0 0 0 0 0 -4.6715 -5.4266 1.9901 C 0 0 0 0 0 0 -5.2743 -6.6962 2.0678 C 0 0 0 0 0 0 -4.6231 -7.8160 1.5184 C 0 0 0 0 0 0 -3.3703 -7.6619 0.8931 C 0 0 0 0 0 0 -2.7488 -6.4021 0.8035 C 0 0 0 0 0 0 -1.5485 -6.2923 0.2006 N 0 0 0 0 0 0 -0.9730 -5.0799 0.1250 C 0 0 0 0 0 0 -1.6013 1.4675 -0.5760 C 0 0 0 0 0 0 -2.1753 5.5384 0.3741 H 0 0 0 0 0 0 -1.4414 5.8675 -1.1830 H 0 0 0 0 0 0 -2.1856 4.3021 -0.8723 H 0 0 0 0 0 0 -0.4577 3.8857 0.9524 H 0 0 0 0 0 0 0.3302 5.3847 0.5399 H 0 0 0 0 0 0 0.6674 5.6664 -1.9675 H 0 0 0 0 0 0 1.9506 4.5540 -2.3122 H 0 0 0 0 0 0 -0.9683 4.1264 -3.1482 H 0 0 0 0 0 0 0.3571 4.5997 -4.2049 H 0 0 0 0 0 0 0.3492 3.0001 -3.4691 H 0 0 0 0 0 0 4.5926 2.6831 0.2475 H 0 0 0 0 0 0 0.1276 -2.7727 0.1649 H 0 0 0 0 0 0 -3.3093 -3.1640 1.7121 H 0 0 0 0 0 0 -5.1747 -4.5684 2.4118 H 0 0 0 0 0 0 -6.2368 -6.8115 2.5484 H 0 0 0 0 0 0 -5.0828 -8.7924 1.5760 H 0 0 0 0 0 0 -2.8672 -8.5178 0.4709 H 0 0 0 0 0 0 -0.0122 -5.0522 -0.3685 H 0 0 0 0 0 0 -2.1166 2.0444 0.1919 H 0 0 0 0 0 0 -1.4319 2.1194 -1.4322 H 0 0 0 0 0 0 -2.2886 0.6923 -0.9152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03853822 > -43.5989 > 9.28706e-05 > 1 > ZINC03853822-2085 $$$$ ZINC03853825 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -0.5332 10.4782 -0.7677 C 0 0 0 0 0 0 -1.5004 11.5081 -0.7173 C 0 0 0 0 0 0 -1.3840 12.4649 0.3028 C 0 0 0 0 0 0 -0.3638 12.4143 1.2298 C 0 0 0 0 0 0 0.6095 11.4031 1.2021 C 0 0 0 0 0 0 0.5174 10.4203 0.1870 C 0 0 0 0 0 0 1.5430 9.3042 0.1191 C 0 0 0 0 0 0 0.9047 7.9995 0.0931 N 0 0 0 0 0 0 1.5277 6.8660 -0.2341 C 0 0 0 0 0 0 2.7221 6.8088 -0.5151 O 0 0 0 0 0 0 0.6863 5.6258 -0.1498 C 0 0 0 0 0 0 -0.6955 5.6512 -0.4691 C 0 0 0 0 0 0 -1.4668 4.4726 -0.3959 C 0 0 0 0 0 0 -0.8417 3.2711 -0.0170 C 0 0 0 0 0 0 0.5519 3.2138 0.2931 C 0 0 0 0 0 0 1.2976 4.4055 0.2172 C 0 0 0 0 0 0 0.9494 1.9299 0.6369 N 0 0 0 0 0 0 -0.1884 1.2505 0.5225 C 0 0 0 0 0 0 -1.2712 1.9646 0.1620 N 0 0 0 0 0 0 -2.5294 1.3439 0.0131 C 0 0 0 0 0 0 -3.0663 0.5667 1.0640 C 0 0 0 0 0 0 -4.3257 -0.0465 0.9149 C 0 0 0 0 0 0 -5.0517 0.1157 -0.2800 C 0 0 0 0 0 0 -4.5215 0.8918 -1.3271 C 0 0 0 0 0 0 -3.2638 1.5071 -1.1834 C 0 0 0 0 0 0 -2.7657 2.2485 -2.2015 F 0 0 0 0 0 0 -6.2611 -0.4742 -0.4198 F 0 0 0 0 0 0 -0.4851 13.4512 2.0964 O 0 0 0 0 0 0 -1.6207 14.1669 1.6820 C 0 0 0 0 0 0 -2.1779 13.5353 0.5577 O 0 0 0 0 0 0 -0.5945 9.7334 -1.5485 H 0 0 0 0 0 0 -2.3017 11.5636 -1.4392 H 0 0 0 0 0 0 1.3986 11.3849 1.9395 H 0 0 0 0 0 0 2.2222 9.3523 0.9719 H 0 0 0 0 0 0 2.1509 9.4425 -0.7774 H 0 0 0 0 0 0 -0.0568 7.9386 0.3842 H 0 0 0 0 0 0 -1.1686 6.5691 -0.7906 H 0 0 0 0 0 0 -2.5168 4.4812 -0.6458 H 0 0 0 0 0 0 2.3551 4.3797 0.4360 H 0 0 0 0 0 0 -0.2275 0.1865 0.7124 H 0 0 0 0 0 0 -2.5233 0.4451 1.9901 H 0 0 0 0 0 0 -4.7412 -0.6400 1.7164 H 0 0 0 0 0 0 -5.0796 1.0152 -2.2427 H 0 0 0 0 0 0 -1.3355 15.1875 1.4241 H 0 0 0 0 0 0 -2.3535 14.1904 2.4895 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03853825 > -1.94374 > 0.000147163 > 1 > ZINC03853825-2086 $$$$ ZINC03853825 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 0.3443 11.4724 -1.2153 C 0 0 0 0 0 0 -0.5474 12.5252 -0.9057 C 0 0 0 0 0 0 -1.1471 12.5241 0.3631 C 0 0 0 0 0 0 -0.8825 11.5357 1.2875 C 0 0 0 0 0 0 -0.0010 10.4803 1.0071 C 0 0 0 0 0 0 0.6173 10.4507 -0.2676 C 0 0 0 0 0 0 1.5663 9.3218 -0.6187 C 0 0 0 0 0 0 0.9200 8.0307 -0.4414 N 0 0 0 0 0 0 1.5433 6.8599 -0.6018 C 0 0 0 0 0 0 2.7385 6.7617 -0.8625 O 0 0 0 0 0 0 0.7313 5.6206 -0.3474 C 0 0 0 0 0 0 -0.6576 5.5793 -0.6244 C 0 0 0 0 0 0 -1.4205 4.4090 -0.4115 C 0 0 0 0 0 0 -0.7427 3.2887 0.0611 C 0 0 0 0 0 0 0.6433 3.3203 0.3194 C 0 0 0 0 0 0 1.4027 4.4685 0.1232 C 0 0 0 0 0 0 -0.1150 1.2530 0.7845 C 0 0 0 0 0 0 -1.1835 1.9949 0.3674 N 0 0 0 0 0 0 -2.5039 1.5078 0.2426 C 0 0 0 0 0 0 -3.1522 0.9405 1.3607 C 0 0 0 0 0 0 -4.4651 0.4452 1.2337 C 0 0 0 0 0 0 -5.1299 0.5128 -0.0054 C 0 0 0 0 0 0 -4.4858 1.0774 -1.1218 C 0 0 0 0 0 0 -3.1754 1.5747 -1.0001 C 0 0 0 0 0 0 -2.5588 2.1213 -2.0754 F 0 0 0 0 0 0 -6.3897 0.0366 -0.1212 F 0 0 0 0 0 0 -1.5868 11.7726 2.4224 O 0 0 0 0 0 0 -2.2951 12.9652 2.1921 C 0 0 0 0 0 0 -2.0253 13.4141 0.8887 O 0 0 0 0 0 0 0.8177 11.4572 -2.1869 H 0 0 0 0 0 0 -0.7618 13.3094 -1.6172 H 0 0 0 0 0 0 0.1990 9.7266 1.7540 H 0 0 0 0 0 0 2.4487 9.3907 0.0208 H 0 0 0 0 0 0 1.9139 9.4200 -1.6491 H 0 0 0 0 0 0 -0.0465 8.0536 -0.1603 H 0 0 0 0 0 0 -1.1543 6.4525 -1.0284 H 0 0 0 0 0 0 -2.4783 4.3799 -0.6357 H 0 0 0 0 0 0 2.4710 4.5142 0.2954 H 0 0 0 0 0 0 -0.1479 0.2060 1.0715 H 0 0 0 0 0 0 -2.6620 0.8893 2.3219 H 0 0 0 0 0 0 -4.9716 0.0129 2.0853 H 0 0 0 0 0 0 -4.9992 1.1265 -2.0706 H 0 0 0 0 0 0 -1.9799 13.7234 2.9105 H 0 0 0 0 0 0 -3.3654 12.7877 2.3046 H 0 0 0 0 0 0 0.9935 2.0461 0.7609 N 0 3 0 0 0 0 1.9202 1.7271 1.0172 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 45 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03853825 > 26.6417 > 0.000151752 > 1 > ZINC03853825-2087 $$$$ ZINC03853832 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.5177 3.0707 0.7116 C 0 0 0 0 0 0 1.1388 1.6623 0.3789 C 0 0 0 0 0 0 2.0318 0.6731 0.3447 N 0 0 0 0 0 0 1.2644 -0.4252 -0.0101 C 0 0 0 0 0 0 1.6320 -1.7691 -0.2125 C 0 0 0 0 0 0 0.6697 -2.7417 -0.5680 C 0 0 0 0 0 0 -0.6843 -2.3582 -0.7471 C 0 0 0 0 0 0 -1.0778 -1.0183 -0.5487 C 0 0 0 0 0 0 -0.1049 -0.0713 -0.1829 C 0 0 0 0 0 0 -0.1290 1.2874 0.0841 N 0 0 0 0 0 0 -1.1933 2.2077 0.0724 C 0 0 0 0 0 0 -1.6311 2.7551 -1.1507 C 0 0 0 0 0 0 -2.7018 3.6704 -1.1653 C 0 0 0 0 0 0 -3.3357 4.0333 0.0389 C 0 0 0 0 0 0 -2.9018 3.4806 1.2595 C 0 0 0 0 0 0 -1.8315 2.5650 1.2782 C 0 0 0 0 0 0 -4.7809 5.2689 0.0165 Br 0 0 0 0 0 0 1.1125 -4.1589 -0.7881 C 0 0 0 0 0 0 2.2435 -4.4198 -1.1912 O 0 0 0 0 0 0 0.2254 -5.0933 -0.4469 N 0 0 0 0 0 0 0.4591 -6.5224 -0.5478 C 0 0 0 0 0 0 -0.7479 -7.3104 -0.1471 C 0 0 0 0 0 0 -1.0053 -8.6513 -0.0762 C 0 0 0 0 0 0 -2.3468 -8.7823 0.3789 C 0 0 0 0 0 0 -2.8124 -7.5103 0.5533 C 0 0 0 0 0 0 -1.8511 -6.6004 0.2368 O 0 0 0 0 0 0 1.0324 3.3845 1.6354 H 0 0 0 0 0 0 2.5969 3.1493 0.8461 H 0 0 0 0 0 0 1.2225 3.7433 -0.0937 H 0 0 0 0 0 0 2.6675 -2.0546 -0.0986 H 0 0 0 0 0 0 -1.4244 -3.0857 -1.0524 H 0 0 0 0 0 0 -2.1048 -0.7141 -0.6819 H 0 0 0 0 0 0 -1.1479 2.4753 -2.0760 H 0 0 0 0 0 0 -3.0402 4.0946 -2.0992 H 0 0 0 0 0 0 -3.3939 3.7593 2.1797 H 0 0 0 0 0 0 -1.5038 2.1379 2.2152 H 0 0 0 0 0 0 -0.6608 -4.8029 -0.0656 H 0 0 0 0 0 0 0.7389 -6.7719 -1.5726 H 0 0 0 0 0 0 1.3050 -6.7935 0.0859 H 0 0 0 0 0 0 -0.3111 -9.4421 -0.3221 H 0 0 0 0 0 0 -2.9017 -9.6923 0.5569 H 0 0 0 0 0 0 -3.7550 -7.0942 0.8799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC03853832 > -19.8147 > 8.63266e-05 > 1 > ZINC03853832-2088 $$$$ ZINC03853832 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.6884 3.1897 0.5399 C 0 0 0 0 0 0 1.2684 1.7842 0.2559 C 0 0 0 0 0 0 1.3482 -0.4368 -0.1223 C 0 0 0 0 0 0 1.7181 -1.7636 -0.3151 C 0 0 0 0 0 0 0.6858 -2.6936 -0.5807 C 0 0 0 0 0 0 -0.6632 -2.2686 -0.6711 C 0 0 0 0 0 0 -1.0269 -0.9176 -0.4681 C 0 0 0 0 0 0 0.0038 -0.0239 -0.1950 C 0 0 0 0 0 0 -0.0123 1.3516 0.0457 N 0 0 0 0 0 0 -1.1634 2.1601 0.0623 C 0 0 0 0 0 0 -1.7591 2.5569 -1.1525 C 0 0 0 0 0 0 -2.9142 3.3626 -1.1346 C 0 0 0 0 0 0 -3.4725 3.7689 0.0925 C 0 0 0 0 0 0 -2.8766 3.3708 1.3046 C 0 0 0 0 0 0 -1.7210 2.5655 1.2923 C 0 0 0 0 0 0 -5.0335 4.8525 0.1128 Br 0 0 0 0 0 0 1.0675 -4.1254 -0.8279 C 0 0 0 0 0 0 2.1653 -4.3898 -1.3074 O 0 0 0 0 0 0 0.1964 -5.0556 -0.4318 N 0 0 0 0 0 0 0.4034 -6.4868 -0.5828 C 0 0 0 0 0 0 -0.7955 -7.2525 -0.1230 C 0 0 0 0 0 0 -1.0860 -8.5870 -0.0675 C 0 0 0 0 0 0 -2.3978 -8.6924 0.4723 C 0 0 0 0 0 0 -2.8149 -7.4137 0.7080 C 0 0 0 0 0 0 -1.8504 -6.5210 0.3501 O 0 0 0 0 0 0 1.3106 3.5068 1.5126 H 0 0 0 0 0 0 2.7745 3.2833 0.5430 H 0 0 0 0 0 0 1.2882 3.8635 -0.2187 H 0 0 0 0 0 0 2.7452 -2.1065 -0.2841 H 0 0 0 0 0 0 -1.4371 -2.9861 -0.9175 H 0 0 0 0 0 0 -2.0556 -0.5875 -0.5333 H 0 0 0 0 0 0 -1.3365 2.2550 -2.1002 H 0 0 0 0 0 0 -3.3759 3.6747 -2.0605 H 0 0 0 0 0 0 -3.3111 3.6866 2.2422 H 0 0 0 0 0 0 -1.2740 2.2642 2.2287 H 0 0 0 0 0 0 -0.6594 -4.8042 0.0378 H 0 0 0 0 0 0 0.6119 -6.7220 -1.6281 H 0 0 0 0 0 0 1.2798 -6.7923 -0.0085 H 0 0 0 0 0 0 -0.4350 -9.3927 -0.3770 H 0 0 0 0 0 0 -2.9656 -9.5922 0.6647 H 0 0 0 0 0 0 -3.7246 -6.9873 1.1076 H 0 0 0 0 0 0 2.0960 0.7058 0.1544 N 0 3 0 0 0 0 3.1003 0.7622 0.2650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 42 2 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03853832 > 1.67857 > 0.000104733 > 1 > ZINC03853832-2089 $$$$ ZINC03853836 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -7.5732 7.6709 -7.2922 C 0 0 0 0 0 0 -6.7323 6.8996 -6.3240 C 0 0 0 0 0 0 -6.8770 7.0268 -5.0049 N 0 0 0 0 0 0 -5.9344 6.1454 -4.5017 C 0 0 0 0 0 0 -5.6009 5.8264 -3.1715 C 0 0 0 0 0 0 -4.5852 4.8877 -2.8807 C 0 0 0 0 0 0 -3.9057 4.2356 -3.9413 C 0 0 0 0 0 0 -4.2222 4.5372 -5.2824 C 0 0 0 0 0 0 -5.2271 5.4851 -5.5474 C 0 0 0 0 0 0 -5.7841 6.0080 -6.7022 N 0 0 0 0 0 0 -5.5053 5.7396 -8.0574 C 0 0 0 0 0 0 -5.8967 4.5034 -8.6120 C 0 0 0 0 0 0 -5.6111 4.2177 -9.9615 C 0 0 0 0 0 0 -4.9310 5.1629 -10.7533 C 0 0 0 0 0 0 -4.5336 6.3940 -10.1984 C 0 0 0 0 0 0 -4.8167 6.6840 -8.8506 C 0 0 0 0 0 0 -4.4277 7.8694 -8.3230 F 0 0 0 0 0 0 -4.6580 4.8854 -12.0489 F 0 0 0 0 0 0 -4.2734 4.5726 -1.4471 C 0 0 0 0 0 0 -5.1417 4.6222 -0.5798 O 0 0 0 0 0 0 -2.9876 4.3171 -1.1893 N 0 0 0 0 0 0 -2.4528 4.0525 0.1393 C 0 0 0 0 0 0 -1.1492 3.2694 0.1065 C 0 0 0 0 0 0 -1.0060 2.1139 -0.6862 C 0 0 0 0 0 0 0.2168 1.4227 -0.6608 C 0 0 0 0 0 0 1.2452 1.9065 0.1654 C 0 0 0 0 0 0 1.1134 3.0021 0.9365 N 0 0 0 0 0 0 -0.0602 3.6615 0.9106 C 0 0 0 0 0 0 -6.9698 8.4224 -7.8006 H 0 0 0 0 0 0 -8.0175 7.0048 -8.0315 H 0 0 0 0 0 0 -8.3797 8.1814 -6.7650 H 0 0 0 0 0 0 -6.1362 6.3072 -2.3658 H 0 0 0 0 0 0 -3.1503 3.4902 -3.7329 H 0 0 0 0 0 0 -3.7102 4.0485 -6.0972 H 0 0 0 0 0 0 -6.4164 3.7759 -8.0051 H 0 0 0 0 0 0 -5.9109 3.2739 -10.3936 H 0 0 0 0 0 0 -4.0094 7.1158 -10.8062 H 0 0 0 0 0 0 -2.3441 4.4004 -1.9590 H 0 0 0 0 0 0 -3.1735 3.4848 0.7321 H 0 0 0 0 0 0 -2.3089 5.0046 0.6529 H 0 0 0 0 0 0 -1.8197 1.7606 -1.3029 H 0 0 0 0 0 0 0.3660 0.5342 -1.2560 H 0 0 0 0 0 0 2.1973 1.3985 0.2105 H 0 0 0 0 0 0 -0.1286 4.5316 1.5471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 M END > ZINC03853836 > -38.4114 > 9.31777e-05 > 1 > ZINC03853836-2090 $$$$ ZINC03853836 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -8.2537 6.8567 -7.2610 C 0 0 0 0 0 0 -7.1452 6.4677 -6.3363 C 0 0 0 0 0 0 -5.9813 6.0873 -4.4439 C 0 0 0 0 0 0 -5.5367 5.9644 -3.1317 C 0 0 0 0 0 0 -4.2177 5.4935 -2.9338 C 0 0 0 0 0 0 -3.3868 5.1908 -4.0412 C 0 0 0 0 0 0 -3.8538 5.3105 -5.3703 C 0 0 0 0 0 0 -5.1603 5.7596 -5.5406 C 0 0 0 0 0 0 -5.9110 5.9955 -6.6948 N 0 0 0 0 0 0 -5.4544 5.8206 -8.0183 C 0 0 0 0 0 0 -5.1952 4.5248 -8.5115 C 0 0 0 0 0 0 -4.7350 4.3598 -9.8329 C 0 0 0 0 0 0 -4.5336 5.4838 -10.6573 C 0 0 0 0 0 0 -4.7926 6.7769 -10.1652 C 0 0 0 0 0 0 -5.2530 6.9468 -8.8467 C 0 0 0 0 0 0 -5.5024 8.1894 -8.3683 F 0 0 0 0 0 0 -4.0897 5.3188 -11.9235 F 0 0 0 0 0 0 -3.7028 5.3972 -1.5254 C 0 0 0 0 0 0 -4.1333 6.1599 -0.6668 O 0 0 0 0 0 0 -2.8357 4.4117 -1.2658 N 0 0 0 0 0 0 -2.2375 4.1926 0.0442 C 0 0 0 0 0 0 -1.2049 3.0826 -0.0013 C 0 0 0 0 0 0 -1.5735 1.7377 0.1991 C 0 0 0 0 0 0 -0.5772 0.7495 0.1423 C 0 0 0 0 0 0 0.7501 1.1419 -0.1022 C 0 0 0 0 0 0 1.1088 2.4261 -0.2921 N 0 0 0 0 0 0 0.1568 3.3728 -0.2218 C 0 0 0 0 0 0 -8.0608 7.8417 -7.6877 H 0 0 0 0 0 0 -8.3396 6.1389 -8.0775 H 0 0 0 0 0 0 -9.2083 6.8890 -6.7357 H 0 0 0 0 0 0 -6.1402 6.2301 -2.2722 H 0 0 0 0 0 0 -2.3613 4.8823 -3.8756 H 0 0 0 0 0 0 -3.2178 5.0872 -6.2167 H 0 0 0 0 0 0 -5.3540 3.6549 -7.8909 H 0 0 0 0 0 0 -4.5370 3.3717 -10.2240 H 0 0 0 0 0 0 -4.6372 7.6362 -10.8005 H 0 0 0 0 0 0 -2.5925 3.7545 -1.9884 H 0 0 0 0 0 0 -3.0147 3.9414 0.7689 H 0 0 0 0 0 0 -1.7683 5.1129 0.3998 H 0 0 0 0 0 0 -2.6015 1.4653 0.3897 H 0 0 0 0 0 0 -0.8169 -0.2933 0.2926 H 0 0 0 0 0 0 1.5406 0.4076 -0.1520 H 0 0 0 0 0 0 0.4861 4.3905 -0.3722 H 0 0 0 0 0 0 -7.1932 6.5205 -4.9755 N 0 3 0 0 0 0 -8.0004 6.8487 -4.4609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 44 2 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03853836 > -12.5537 > 7.1214e-05 > 1 > ZINC03853836-2091 $$$$ ZINC03853837 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 13.5512 -2.6498 -2.0244 C 0 0 0 0 0 0 12.1462 -2.5221 -1.5269 C 0 0 0 0 0 0 11.8630 -2.1127 -0.2903 N 0 0 0 0 0 0 10.4784 -2.1606 -0.2570 C 0 0 0 0 0 0 9.5786 -1.8498 0.7803 C 0 0 0 0 0 0 8.1823 -1.9641 0.5918 C 0 0 0 0 0 0 7.6760 -2.4206 -0.6523 C 0 0 0 0 0 0 8.5570 -2.7359 -1.7077 C 0 0 0 0 0 0 9.9414 -2.6021 -1.5007 C 0 0 0 0 0 0 11.0626 -2.8161 -2.2851 N 0 0 0 0 0 0 11.1826 -3.2630 -3.6158 C 0 0 0 0 0 0 11.4149 -2.3365 -4.6539 C 0 0 0 0 0 0 11.5257 -2.7862 -5.9844 C 0 0 0 0 0 0 11.3991 -4.1591 -6.2766 C 0 0 0 0 0 0 11.1592 -5.0824 -5.2407 C 0 0 0 0 0 0 11.0486 -4.6355 -3.9101 C 0 0 0 0 0 0 11.0343 -6.3995 -5.5251 F 0 0 0 0 0 0 7.2639 -1.6359 1.7326 C 0 0 0 0 0 0 7.6123 -1.7961 2.8996 O 0 0 0 0 0 0 6.0948 -1.0958 1.3841 N 0 0 0 0 0 0 5.0788 -0.6670 2.3296 C 0 0 0 0 0 0 3.7489 -0.4247 1.6406 C 0 0 0 0 0 0 3.1743 -1.4396 0.8291 C 0 0 0 0 0 0 1.9383 -1.2300 0.1757 C 0 0 0 0 0 0 1.3041 0.0087 0.3582 C 0 0 0 0 0 0 1.8568 0.9956 1.1476 C 0 0 0 0 0 0 3.0822 0.8132 1.8078 C 0 0 0 0 0 0 1.0438 2.0818 1.1532 O 0 0 0 0 0 0 -0.0509 1.7461 0.3393 C 0 0 0 0 0 0 0.1265 0.4437 -0.1565 O 0 0 0 0 0 0 13.7331 -1.9388 -2.8299 H 0 0 0 0 0 0 14.2567 -2.4445 -1.2188 H 0 0 0 0 0 0 13.7341 -3.6599 -2.3908 H 0 0 0 0 0 0 9.9674 -1.5259 1.7346 H 0 0 0 0 0 0 6.6120 -2.5474 -0.7992 H 0 0 0 0 0 0 8.1846 -3.0845 -2.6591 H 0 0 0 0 0 0 11.5062 -1.2824 -4.4316 H 0 0 0 0 0 0 11.7049 -2.0789 -6.7812 H 0 0 0 0 0 0 11.4821 -4.5093 -7.2952 H 0 0 0 0 0 0 10.8623 -5.3491 -3.1209 H 0 0 0 0 0 0 5.9278 -0.9318 0.4051 H 0 0 0 0 0 0 5.4212 0.2372 2.8357 H 0 0 0 0 0 0 4.9389 -1.4273 3.1009 H 0 0 0 0 0 0 3.6797 -2.3877 0.7124 H 0 0 0 0 0 0 1.4909 -1.9950 -0.4414 H 0 0 0 0 0 0 3.4946 1.6015 2.4203 H 0 0 0 0 0 0 -0.1178 2.4486 -0.4923 H 0 0 0 0 0 0 -0.9697 1.7923 0.9252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03853837 > 2.9481 > 0.000115878 > 1 > ZINC03853837-2092 $$$$ ZINC03853837 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 13.3664 -3.8589 -1.8283 C 0 0 0 0 0 0 12.0807 -3.2265 -1.4040 C 0 0 0 0 0 0 10.4457 -2.3681 -0.1108 C 0 0 0 0 0 0 9.6430 -1.9121 0.9296 C 0 0 0 0 0 0 8.3820 -1.3696 0.5877 C 0 0 0 0 0 0 7.9811 -1.2747 -0.7684 C 0 0 0 0 0 0 8.8038 -1.7473 -1.8164 C 0 0 0 0 0 0 10.0321 -2.2920 -1.4548 C 0 0 0 0 0 0 11.0622 -2.8321 -2.2286 N 0 0 0 0 0 0 11.0480 -2.9511 -3.6335 C 0 0 0 0 0 0 11.8710 -2.1193 -4.4212 C 0 0 0 0 0 0 11.8495 -2.2379 -5.8251 C 0 0 0 0 0 0 11.0059 -3.1838 -6.4412 C 0 0 0 0 0 0 10.1835 -4.0123 -5.6546 C 0 0 0 0 0 0 10.2038 -3.8974 -4.2514 C 0 0 0 0 0 0 9.3690 -4.9171 -6.2436 F 0 0 0 0 0 0 7.5161 -0.8367 1.6938 C 0 0 0 0 0 0 8.0355 -0.3864 2.7097 O 0 0 0 0 0 0 6.1948 -0.9572 1.5348 N 0 0 0 0 0 0 5.2177 -0.5067 2.5144 C 0 0 0 0 0 0 3.8254 -0.5122 1.9161 C 0 0 0 0 0 0 2.7959 -1.2889 2.5104 C 0 0 0 0 0 0 1.4970 -1.3139 1.9521 C 0 0 0 0 0 0 1.2646 -0.5489 0.7986 C 0 0 0 0 0 0 2.2610 0.2084 0.2199 C 0 0 0 0 0 0 3.5579 0.2530 0.7541 C 0 0 0 0 0 0 1.7734 0.8441 -0.8747 O 0 0 0 0 0 0 0.4174 0.4808 -0.9564 C 0 0 0 0 0 0 0.1184 -0.4113 0.0867 O 0 0 0 0 0 0 13.9970 -3.1281 -2.3355 H 0 0 0 0 0 0 13.9128 -4.2525 -0.9710 H 0 0 0 0 0 0 13.1735 -4.6820 -2.5176 H 0 0 0 0 0 0 9.9433 -1.9409 1.9700 H 0 0 0 0 0 0 7.0330 -0.8136 -1.0186 H 0 0 0 0 0 0 8.5033 -1.6750 -2.8538 H 0 0 0 0 0 0 12.5183 -1.3863 -3.9606 H 0 0 0 0 0 0 12.4785 -1.6030 -6.4330 H 0 0 0 0 0 0 10.9861 -3.2774 -7.5179 H 0 0 0 0 0 0 9.5707 -4.5449 -3.6631 H 0 0 0 0 0 0 5.8202 -1.4255 0.7260 H 0 0 0 0 0 0 5.4523 0.5064 2.8486 H 0 0 0 0 0 0 5.2608 -1.1484 3.3964 H 0 0 0 0 0 0 2.9936 -1.8704 3.3998 H 0 0 0 0 0 0 0.7041 -1.8986 2.3958 H 0 0 0 0 0 0 4.3165 0.8653 0.2901 H 0 0 0 0 0 0 0.2190 0.0025 -1.9164 H 0 0 0 0 0 0 -0.2068 1.3709 -0.8638 H 0 0 0 0 0 0 11.7136 -2.9453 -0.1217 N 0 3 0 0 0 0 12.2993 -3.1398 0.6803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 48 2 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 48 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03853837 > 27.7455 > 0.000101438 > 1 > ZINC03853837-2093 $$$$ ZINC03853898 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.7994 9.3667 1.9245 C 0 0 0 0 0 0 5.2060 9.2252 0.4827 C 0 0 0 0 0 0 6.3076 9.7020 -0.1943 C 0 0 0 0 0 0 6.2081 9.2476 -1.5396 C 0 0 0 0 0 0 5.0534 8.5364 -1.6671 C 0 0 0 0 0 0 4.4175 8.5241 -0.4319 N 0 0 0 0 0 0 3.1476 7.8633 -0.1442 C 0 0 0 0 0 0 3.3589 6.3885 0.2384 C 0 0 0 0 0 0 2.0403 5.6486 0.4554 C 0 0 0 0 0 0 1.0623 6.2558 0.8835 O 0 0 0 0 0 0 2.0462 4.3364 0.1701 N 0 0 0 0 0 0 0.9770 3.4026 0.2690 C 0 0 0 0 0 0 -0.3908 3.7584 0.3311 C 0 0 0 0 0 0 -1.3508 2.7351 0.4091 C 0 0 0 0 0 0 -0.9173 1.3997 0.4192 C 0 0 0 0 0 0 0.3803 1.0489 0.3502 N 0 0 0 0 0 0 1.2963 2.0309 0.2764 C 0 0 0 0 0 0 4.4975 7.8554 -2.8280 C 0 0 0 0 0 0 5.0642 6.6429 -3.2728 C 0 0 0 0 0 0 4.5325 5.9766 -4.3946 C 0 0 0 0 0 0 3.4335 6.5236 -5.0824 C 0 0 0 0 0 0 2.8692 7.7383 -4.6509 C 0 0 0 0 0 0 3.4028 8.4037 -3.5294 C 0 0 0 0 0 0 2.9213 5.8826 -6.1582 F 0 0 0 0 0 0 7.3765 10.5382 0.4140 C 0 0 0 0 0 0 7.3645 10.9286 1.5799 O 0 0 0 0 0 0 8.5365 10.9180 -0.4955 C 0 0 0 0 0 0 5.6664 9.3743 2.5841 H 0 0 0 0 0 0 4.2535 10.2970 2.0815 H 0 0 0 0 0 0 4.1739 8.5433 2.2653 H 0 0 0 0 0 0 6.9077 9.4303 -2.3420 H 0 0 0 0 0 0 2.4948 7.9384 -1.0132 H 0 0 0 0 0 0 2.6265 8.4045 0.6457 H 0 0 0 0 0 0 3.9494 6.3206 1.1520 H 0 0 0 0 0 0 3.9290 5.8899 -0.5457 H 0 0 0 0 0 0 2.9372 3.9514 -0.1037 H 0 0 0 0 0 0 -0.7270 4.7832 0.3058 H 0 0 0 0 0 0 -2.4033 2.9707 0.4585 H 0 0 0 0 0 0 -1.6316 0.5917 0.4781 H 0 0 0 0 0 0 2.3258 1.7080 0.2211 H 0 0 0 0 0 0 5.9103 6.2227 -2.7486 H 0 0 0 0 0 0 4.9662 5.0475 -4.7333 H 0 0 0 0 0 0 2.0288 8.1576 -5.1838 H 0 0 0 0 0 0 2.9700 9.3384 -3.2026 H 0 0 0 0 0 0 8.1755 11.5066 -1.3381 H 0 0 0 0 0 0 9.2680 11.5097 0.0542 H 0 0 0 0 0 0 9.0269 10.0219 -0.8738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03853898 > -32.9339 > 9.58477e-05 > 1 > ZINC03853898-2094 $$$$ ZINC03853981 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.1716 5.5313 -2.9808 C 0 0 0 0 0 0 1.7527 4.2561 -2.9649 C 0 0 0 0 0 0 2.2544 3.1964 -2.0092 C 0 0 0 0 0 0 1.1736 2.6838 -1.2461 O 0 0 0 0 0 0 1.4244 1.6883 -0.3237 C 0 0 0 0 0 0 2.7145 1.1499 -0.0834 C 0 0 0 0 0 0 2.8990 0.1347 0.8736 C 0 0 0 0 0 0 1.8011 -0.3513 1.6030 C 0 0 0 0 0 0 0.5193 0.1767 1.3720 C 0 0 0 0 0 0 0.3190 1.1895 0.4079 C 0 0 0 0 0 0 -1.0208 1.7539 0.1541 C 0 0 0 0 0 0 -2.2097 1.1232 0.0167 C 0 0 0 0 0 0 -3.4686 1.8122 -0.1644 C 0 0 0 0 0 0 -3.6957 3.0192 -0.1855 O 0 0 0 0 0 0 -4.3871 0.8652 -0.2938 N 0 0 0 0 0 0 -3.8362 -0.4082 -0.2079 N 0 0 0 0 0 0 -2.5047 -0.3031 -0.0365 C 0 0 0 0 0 0 -1.7187 -1.2474 0.0311 O 0 0 0 0 0 0 -4.6449 -1.5756 -0.3320 C 0 0 0 0 0 0 -4.3211 -2.7723 0.3505 C 0 0 0 0 0 0 -5.1465 -3.9075 0.2345 C 0 0 0 0 0 0 -6.3064 -3.8587 -0.5607 C 0 0 0 0 0 0 -6.6404 -2.6728 -1.2408 C 0 0 0 0 0 0 -5.8163 -1.5363 -1.1255 C 0 0 0 0 0 0 2.0289 -1.5865 2.7850 Cl 0 0 0 0 0 0 2.9183 5.8880 -2.2861 H 0 0 0 0 0 0 1.7692 6.2390 -3.6909 H 0 0 0 0 0 0 1.0019 3.9344 -3.6723 H 0 0 0 0 0 0 3.0131 3.6266 -1.3532 H 0 0 0 0 0 0 2.7172 2.4008 -2.5949 H 0 0 0 0 0 0 3.5835 1.4967 -0.6201 H 0 0 0 0 0 0 3.8837 -0.2715 1.0517 H 0 0 0 0 0 0 -0.3118 -0.2032 1.9463 H 0 0 0 0 0 0 -1.0408 2.8353 0.1352 H 0 0 0 0 0 0 -5.3881 0.9239 -0.3822 H 0 0 0 0 0 0 -3.4389 -2.8336 0.9720 H 0 0 0 0 0 0 -4.8868 -4.8168 0.7574 H 0 0 0 0 0 0 -6.9375 -4.7316 -0.6505 H 0 0 0 0 0 0 -7.5284 -2.6370 -1.8554 H 0 0 0 0 0 0 -6.0880 -0.6442 -1.6699 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03853981 > 17.9915 > 6.06896e-05 > 1 > ZINC03853981-2095 $$$$ ZINC03854032 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 7.7197 4.0559 -2.7653 C 0 0 0 0 0 0 6.9680 4.2486 -1.4646 C 0 0 0 0 0 0 7.4716 5.1201 -0.4777 C 0 0 0 0 0 0 6.7624 5.3070 0.7240 C 0 0 0 0 0 0 5.5533 4.6200 0.9449 C 0 0 0 0 0 0 5.0481 3.7335 -0.0273 C 0 0 0 0 0 0 5.7551 3.5647 -1.2413 C 0 0 0 0 0 0 3.8357 3.0850 0.2194 N 0 0 0 0 0 0 3.7800 1.8118 0.2511 C 0 0 0 0 0 0 2.5141 1.0341 0.4887 C 0 0 0 0 0 0 2.5015 -0.3152 0.4556 C 0 0 0 0 0 0 3.7069 -1.0793 0.1898 C 0 0 0 0 0 0 3.7109 -2.4869 0.1191 C 0 0 0 0 0 0 4.9138 -3.1687 -0.1500 C 0 0 0 0 0 0 6.1049 -2.4426 -0.3478 C 0 0 0 0 0 0 6.0927 -1.0354 -0.2764 C 0 0 0 0 0 0 4.8922 -0.3484 -0.0075 C 0 0 0 0 0 0 4.9112 1.0274 0.0584 O 0 0 0 0 0 0 1.2581 1.7296 0.7625 C 0 0 0 0 0 0 1.0833 2.5177 1.6901 O 0 0 0 0 0 0 0.2884 1.3652 -0.0954 N 0 0 0 0 0 0 -1.0446 1.8177 -0.1474 C 0 0 0 0 0 0 -1.8481 1.2964 -1.0761 N 0 0 0 0 0 0 -3.1368 1.8357 -1.0166 C 0 0 0 0 0 0 -3.2947 2.7717 -0.0250 C 0 0 0 0 0 0 -1.8252 3.0201 0.8803 S 0 0 0 0 0 0 7.3552 4.7570 -3.5165 H 0 0 0 0 0 0 8.7882 4.2234 -2.6277 H 0 0 0 0 0 0 7.5842 3.0429 -3.1452 H 0 0 0 0 0 0 8.3969 5.6539 -0.6398 H 0 0 0 0 0 0 7.1424 5.9809 1.4775 H 0 0 0 0 0 0 5.0103 4.7728 1.8665 H 0 0 0 0 0 0 5.3641 2.9076 -2.0042 H 0 0 0 0 0 0 1.5954 -0.8729 0.6467 H 0 0 0 0 0 0 2.7995 -3.0469 0.2710 H 0 0 0 0 0 0 4.9237 -4.2480 -0.2037 H 0 0 0 0 0 0 7.0290 -2.9639 -0.5528 H 0 0 0 0 0 0 7.0061 -0.4778 -0.4256 H 0 0 0 0 0 0 0.5403 0.7083 -0.8136 H 0 0 0 0 0 0 -3.8821 1.4945 -1.7212 H 0 0 0 0 0 0 -4.1822 3.3314 0.2280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC03854032 > 22.7162 > 5.03587e-05 > 1 > ZINC03854032-2096 $$$$ ZINC03854034 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.8709 0.3330 2.0838 C 0 0 0 0 0 0 -1.7279 1.3245 1.9498 C 0 0 0 0 0 0 -2.0073 2.6130 1.4492 C 0 0 0 0 0 0 -0.9805 3.5630 1.3162 C 0 0 0 0 0 0 0.3319 3.2329 1.6935 C 0 0 0 0 0 0 0.6282 1.9523 2.2094 C 0 0 0 0 0 0 -0.4010 0.9809 2.3185 C 0 0 0 0 0 0 -0.0806 -0.4130 2.8489 C 0 0 0 0 0 0 1.9407 1.6452 2.5765 N 0 0 0 0 0 0 2.4228 2.1219 3.6600 C 0 0 0 0 0 0 3.8325 1.8534 4.1623 C 0 0 0 0 0 0 4.2469 2.4162 5.3192 C 0 0 0 0 0 0 3.3978 3.2774 6.1206 C 0 0 0 0 0 0 3.8385 3.8687 7.3216 C 0 0 0 0 0 0 2.9655 4.6972 8.0535 C 0 0 0 0 0 0 1.6582 4.9308 7.5826 C 0 0 0 0 0 0 1.2259 4.3358 6.3807 C 0 0 0 0 0 0 2.0968 3.5066 5.6461 C 0 0 0 0 0 0 1.6498 2.9372 4.4770 O 0 0 0 0 0 0 4.8268 1.0016 3.4682 C 0 0 0 0 0 0 5.9623 0.8049 3.9064 O 0 0 0 0 0 0 4.4022 0.4514 2.3154 N 0 0 0 0 0 0 5.0581 -0.4112 1.4078 C 0 0 0 0 0 0 6.3026 -0.8762 1.5519 N 0 0 0 0 0 0 6.6835 -1.7103 0.4995 C 0 0 0 0 0 0 5.7033 -1.8738 -0.4473 C 0 0 0 0 0 0 4.2595 -0.9808 -0.0502 S 0 0 0 0 0 0 -2.8902 -0.1002 3.0841 H 0 0 0 0 0 0 -3.8355 0.8120 1.9143 H 0 0 0 0 0 0 -2.7642 -0.4708 1.3552 H 0 0 0 0 0 0 -3.0136 2.8809 1.1611 H 0 0 0 0 0 0 -1.1995 4.5464 0.9274 H 0 0 0 0 0 0 1.1134 3.9714 1.5894 H 0 0 0 0 0 0 -0.1519 -0.4212 3.9363 H 0 0 0 0 0 0 0.9253 -0.7269 2.5711 H 0 0 0 0 0 0 -0.7553 -1.1703 2.4534 H 0 0 0 0 0 0 5.2444 2.2439 5.7005 H 0 0 0 0 0 0 4.8410 3.6902 7.6833 H 0 0 0 0 0 0 3.2985 5.1529 8.9751 H 0 0 0 0 0 0 0.9868 5.5658 8.1425 H 0 0 0 0 0 0 0.2235 4.5136 6.0188 H 0 0 0 0 0 0 3.4516 0.7004 2.0609 H 0 0 0 0 0 0 7.6730 -2.1450 0.5073 H 0 0 0 0 0 0 5.7448 -2.4629 -1.3505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC03854034 > 16.9628 > 9.21364e-05 > 1 > ZINC03854034-2097 $$$$ ZINC03854036 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -7.0732 3.7232 -1.2437 C 0 0 0 0 0 0 -5.6940 3.1575 -0.9757 C 0 0 0 0 0 0 -4.6367 3.4138 -1.8698 C 0 0 0 0 0 0 -3.3564 2.8884 -1.6164 C 0 0 0 0 0 0 -3.1131 2.1125 -0.4594 C 0 0 0 0 0 0 -4.1808 1.8429 0.4299 C 0 0 0 0 0 0 -5.4627 2.3718 0.1708 C 0 0 0 0 0 0 -3.9620 0.9904 1.6677 C 0 0 0 0 0 0 -1.8498 1.5670 -0.2119 N 0 0 0 0 0 0 -0.8411 2.3247 -0.0060 C 0 0 0 0 0 0 0.5665 1.8193 0.2685 C 0 0 0 0 0 0 1.5698 2.7061 0.4526 C 0 0 0 0 0 0 1.3660 4.1418 0.4044 C 0 0 0 0 0 0 2.4191 5.0617 0.5800 C 0 0 0 0 0 0 2.1562 6.4442 0.5181 C 0 0 0 0 0 0 0.8444 6.9004 0.2811 C 0 0 0 0 0 0 -0.2026 5.9736 0.1063 C 0 0 0 0 0 0 0.0571 4.5899 0.1674 C 0 0 0 0 0 0 -0.9827 3.7065 -0.0042 O 0 0 0 0 0 0 0.9490 0.3895 0.3448 C 0 0 0 0 0 0 2.1042 0.0153 0.5576 O 0 0 0 0 0 0 -0.0613 -0.4817 0.1656 N 0 0 0 0 0 0 -0.0779 -1.8947 0.1897 C 0 0 0 0 0 0 0.9828 -2.6721 0.4264 N 0 0 0 0 0 0 0.6644 -4.0307 0.3904 C 0 0 0 0 0 0 -0.6606 -4.2722 0.1256 C 0 0 0 0 0 0 -1.5609 -2.7948 -0.0907 S 0 0 0 0 0 0 -7.1922 4.6798 -0.7346 H 0 0 0 0 0 0 -7.2313 3.8794 -2.3112 H 0 0 0 0 0 0 -7.8474 3.0440 -0.8857 H 0 0 0 0 0 0 -4.8017 4.0107 -2.7549 H 0 0 0 0 0 0 -2.5584 3.0866 -2.3170 H 0 0 0 0 0 0 -6.2755 2.1726 0.8541 H 0 0 0 0 0 0 -3.2098 1.4464 2.3117 H 0 0 0 0 0 0 -4.8793 0.8783 2.2455 H 0 0 0 0 0 0 -3.6167 -0.0042 1.3846 H 0 0 0 0 0 0 2.5813 2.3756 0.6468 H 0 0 0 0 0 0 3.4256 4.7126 0.7613 H 0 0 0 0 0 0 2.9602 7.1537 0.6524 H 0 0 0 0 0 0 0.6405 7.9604 0.2337 H 0 0 0 0 0 0 -1.2091 6.3223 -0.0743 H 0 0 0 0 0 0 -0.9589 -0.0444 -0.0176 H 0 0 0 0 0 0 1.4457 -4.7567 0.5656 H 0 0 0 0 0 0 -1.1578 -5.2265 0.0445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC03854036 > 15.5074 > 0.000112285 > 1 > ZINC03854036-2098 $$$$ ZINC03854038 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.0273 -2.7107 1.0260 C 0 0 0 0 0 0 -0.1579 -1.6639 0.3606 C 0 0 0 0 0 0 0.8994 -1.0642 1.0717 C 0 0 0 0 0 0 1.6967 -0.0832 0.4535 C 0 0 0 0 0 0 1.4492 0.3028 -0.8805 C 0 0 0 0 0 0 0.3988 -0.3073 -1.6071 C 0 0 0 0 0 0 -0.4100 -1.2783 -0.9709 C 0 0 0 0 0 0 0.1412 0.0955 -2.9212 N 0 0 0 0 0 0 0.2262 -0.7362 -3.8882 C 0 0 0 0 0 0 -0.0398 -0.3855 -5.3437 C 0 0 0 0 0 0 0.0546 -1.3463 -6.2897 C 0 0 0 0 0 0 0.4071 -2.7193 -5.9802 C 0 0 0 0 0 0 0.4854 -3.7215 -6.9678 C 0 0 0 0 0 0 0.8291 -5.0375 -6.6016 C 0 0 0 0 0 0 1.0923 -5.3457 -5.2523 C 0 0 0 0 0 0 1.0115 -4.3376 -4.2710 C 0 0 0 0 0 0 0.6677 -3.0202 -4.6341 C 0 0 0 0 0 0 0.5984 -2.0544 -3.6578 O 0 0 0 0 0 0 -0.4173 0.9624 -5.8307 C 0 0 0 0 0 0 -0.6385 1.2083 -7.0183 O 0 0 0 0 0 0 -0.5020 1.9099 -4.8785 N 0 0 0 0 0 0 -0.8095 3.2864 -4.9694 C 0 0 0 0 0 0 -1.0768 3.9411 -6.1031 N 0 0 0 0 0 0 -1.3411 5.2944 -5.8854 C 0 0 0 0 0 0 -1.2659 5.6577 -4.5639 C 0 0 0 0 0 0 -0.8597 4.3066 -3.5395 S 0 0 0 0 0 0 2.3185 1.3702 -1.5220 C 0 0 0 0 0 0 -1.9026 -2.2414 1.4755 H 0 0 0 0 0 0 -1.3675 -3.4503 0.3007 H 0 0 0 0 0 0 -0.4782 -3.2353 1.8084 H 0 0 0 0 0 0 1.1001 -1.3478 2.0949 H 0 0 0 0 0 0 2.4998 0.3739 1.0127 H 0 0 0 0 0 0 -1.2297 -1.7322 -1.5089 H 0 0 0 0 0 0 -0.1321 -1.1268 -7.3322 H 0 0 0 0 0 0 0.2830 -3.4861 -8.0029 H 0 0 0 0 0 0 0.8908 -5.8096 -7.3553 H 0 0 0 0 0 0 1.3569 -6.3544 -4.9693 H 0 0 0 0 0 0 1.2146 -4.5723 -3.2361 H 0 0 0 0 0 0 -0.3124 1.5730 -3.9398 H 0 0 0 0 0 0 -1.5734 5.9255 -6.7315 H 0 0 0 0 0 0 -1.4252 6.6348 -4.1343 H 0 0 0 0 0 0 2.8217 0.9686 -2.4018 H 0 0 0 0 0 0 1.7077 2.2187 -1.8313 H 0 0 0 0 0 0 3.0805 1.7349 -0.8333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03854038 > 16.9878 > 9.96172e-05 > 1 > ZINC03854038-2099 $$$$ ZINC03854039 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.9033 7.2535 -0.2805 C 0 0 0 0 0 0 -1.6228 5.7707 -0.1167 C 0 0 0 0 0 0 -1.3732 4.9831 -1.2596 C 0 0 0 0 0 0 -1.1106 3.6066 -1.1334 C 0 0 0 0 0 0 -1.0829 3.0013 0.1423 C 0 0 0 0 0 0 -1.3488 3.7859 1.2821 C 0 0 0 0 0 0 -1.6132 5.1669 1.1632 C 0 0 0 0 0 0 -1.8857 5.9826 2.4144 C 0 0 0 0 0 0 -0.8472 1.6341 0.2995 N 0 0 0 0 0 0 0.2843 1.1326 -0.0211 C 0 0 0 0 0 0 0.6313 -0.3437 0.0915 C 0 0 0 0 0 0 1.8591 -0.7707 -0.2793 C 0 0 0 0 0 0 2.8808 0.1250 -0.7877 C 0 0 0 0 0 0 4.1569 -0.3273 -1.1790 C 0 0 0 0 0 0 5.1050 0.5934 -1.6664 C 0 0 0 0 0 0 4.7741 1.9597 -1.7604 C 0 0 0 0 0 0 3.4958 2.4033 -1.3671 C 0 0 0 0 0 0 2.5450 1.4847 -0.8793 C 0 0 0 0 0 0 1.3050 1.9434 -0.5013 O 0 0 0 0 0 0 -0.2919 -1.3925 0.5854 C 0 0 0 0 0 0 0.0291 -2.5797 0.6729 O 0 0 0 0 0 0 -1.5173 -0.9580 0.9342 N 0 0 0 0 0 0 -2.6359 -1.6603 1.4387 C 0 0 0 0 0 0 -2.6758 -2.9752 1.6738 N 0 0 0 0 0 0 -3.9128 -3.3893 2.1706 C 0 0 0 0 0 0 -4.8140 -2.3635 2.3099 C 0 0 0 0 0 0 -4.1387 -0.8328 1.8195 S 0 0 0 0 0 0 -2.8933 7.4992 0.1041 H 0 0 0 0 0 0 -1.1634 7.8440 0.2601 H 0 0 0 0 0 0 -1.8683 7.5525 -1.3283 H 0 0 0 0 0 0 -1.3845 5.4289 -2.2433 H 0 0 0 0 0 0 -0.9292 3.0187 -2.0212 H 0 0 0 0 0 0 -1.3447 3.3212 2.2574 H 0 0 0 0 0 0 -2.8771 6.4332 2.3677 H 0 0 0 0 0 0 -1.8420 5.3640 3.3111 H 0 0 0 0 0 0 -1.1468 6.7769 2.5205 H 0 0 0 0 0 0 2.1337 -1.8147 -0.2113 H 0 0 0 0 0 0 4.4114 -1.3751 -1.1073 H 0 0 0 0 0 0 6.0850 0.2516 -1.9676 H 0 0 0 0 0 0 5.5001 2.6678 -2.1335 H 0 0 0 0 0 0 3.2413 3.4509 -1.4378 H 0 0 0 0 0 0 -1.6550 0.0404 0.8148 H 0 0 0 0 0 0 -4.0625 -4.4352 2.3979 H 0 0 0 0 0 0 -5.8300 -2.4171 2.6697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC03854039 > 19.0028 > 8.05911e-05 > 1 > ZINC03854039-2100 $$$$ ZINC03854099 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.4350 3.3473 1.1653 C 0 0 0 0 0 0 -6.1038 2.4391 0.1249 O 0 0 0 0 0 0 -4.8790 1.8116 0.1747 C 0 0 0 0 0 0 -4.5725 0.9294 -0.8801 C 0 0 0 0 0 0 -3.3417 0.2459 -0.9160 C 0 0 0 0 0 0 -2.3900 0.4441 0.1067 C 0 0 0 0 0 0 -2.6975 1.3116 1.1774 C 0 0 0 0 0 0 -3.9286 1.9959 1.2095 C 0 0 0 0 0 0 -1.0901 -0.2957 0.0632 C 0 0 0 0 0 0 -1.0110 -1.5194 -0.3400 N 0 0 0 0 0 0 0.3067 -1.8994 -0.2122 C 0 0 0 0 0 0 0.8565 -3.0953 -0.5193 C 0 0 0 0 0 0 0.2095 -4.3279 -1.0168 C 0 0 0 0 0 0 -1.1851 -4.5625 -0.9531 C 0 0 0 0 0 0 -1.7387 -5.7515 -1.4677 C 0 0 0 0 0 0 -0.9076 -6.7196 -2.0578 C 0 0 0 0 0 0 0.4785 -6.4977 -2.1324 C 0 0 0 0 0 0 1.0308 -5.3088 -1.6167 C 0 0 0 0 0 0 -1.4399 -7.8613 -2.5524 F 0 0 0 0 0 0 1.0788 -0.7900 0.2867 C 0 0 0 0 0 0 2.2865 -0.7427 0.5301 O 0 0 0 0 0 0 0.1725 0.1915 0.4319 N 0 0 0 0 0 0 0.5059 1.5480 0.7470 C 0 0 0 0 0 0 1.3551 1.8426 1.8409 C 0 0 0 0 0 0 1.6767 3.1754 2.1613 C 0 0 0 0 0 0 1.1527 4.2306 1.3909 C 0 0 0 0 0 0 0.3128 3.9507 0.2986 C 0 0 0 0 0 0 -0.0062 2.6186 -0.0258 C 0 0 0 0 0 0 1.4537 5.5249 1.6927 O 0 0 0 0 0 0 -5.7298 4.1785 1.2087 H 0 0 0 0 0 0 -7.4241 3.7645 0.9770 H 0 0 0 0 0 0 -6.4672 2.8483 2.1347 H 0 0 0 0 0 0 -5.2935 0.7759 -1.6700 H 0 0 0 0 0 0 -3.1304 -0.4296 -1.7332 H 0 0 0 0 0 0 -1.9898 1.4628 1.9800 H 0 0 0 0 0 0 -4.1201 2.6563 2.0413 H 0 0 0 0 0 0 1.9219 -3.1899 -0.3537 H 0 0 0 0 0 0 -1.8520 -3.8477 -0.4983 H 0 0 0 0 0 0 -2.8030 -5.9239 -1.4100 H 0 0 0 0 0 0 1.1151 -7.2412 -2.5883 H 0 0 0 0 0 0 2.0975 -5.1533 -1.6891 H 0 0 0 0 0 0 1.7696 1.0464 2.4436 H 0 0 0 0 0 0 2.3277 3.3735 2.9999 H 0 0 0 0 0 0 -0.0843 4.7610 -0.2958 H 0 0 0 0 0 0 -0.6450 2.4344 -0.8775 H 0 0 0 0 0 0 2.0656 5.6174 2.4062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03854099 > 47.5205 > 5.6984e-05 > 1 > ZINC03854099-2101 $$$$ ZINC03854272 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 6.3555 2.7304 -0.6929 C 0 0 0 0 0 0 5.2785 3.6227 -0.4483 O 0 0 0 0 0 0 3.9964 3.1202 -0.4818 C 0 0 0 0 0 0 2.9475 4.0341 -0.2622 C 0 0 0 0 0 0 1.6047 3.6100 -0.2783 C 0 0 0 0 0 0 1.2854 2.2543 -0.5027 C 0 0 0 0 0 0 2.3334 1.3349 -0.7404 C 0 0 0 0 0 0 3.6766 1.7616 -0.7260 C 0 0 0 0 0 0 -0.1524 1.8199 -0.5279 C 0 0 0 0 0 0 -1.0266 2.5812 -0.9371 O 0 0 0 0 0 0 -0.3738 0.6074 0.0072 N 0 0 0 0 0 0 -1.5890 -0.1198 0.1253 C 0 0 0 0 0 0 -2.7467 0.1574 -0.6391 C 0 0 0 0 0 0 -3.9080 -0.6228 -0.4785 C 0 0 0 0 0 0 -3.9406 -1.6958 0.4398 C 0 0 0 0 0 0 -2.7774 -1.9764 1.1928 C 0 0 0 0 0 0 -1.6141 -1.1983 1.0336 C 0 0 0 0 0 0 -5.1649 -2.4918 0.5884 C 0 0 0 0 0 0 -6.2244 -2.3860 -0.2303 N 0 0 0 0 0 0 -7.2245 -3.2636 0.1709 C 0 0 0 0 0 0 -8.4926 -3.4669 -0.4138 C 0 0 0 0 0 0 -9.3700 -4.4158 0.1523 C 0 0 0 0 0 0 -8.9548 -5.1383 1.2914 C 0 0 0 0 0 0 -7.7542 -4.9868 1.8939 N 0 0 0 0 0 0 -6.9332 -4.0582 1.3161 C 0 0 0 0 0 0 -5.3242 -3.6737 1.9081 S 0 0 0 0 0 0 7.2958 3.2789 -0.6394 H 0 0 0 0 0 0 6.3937 1.9373 0.0550 H 0 0 0 0 0 0 6.2884 2.2879 -1.6877 H 0 0 0 0 0 0 3.1774 5.0746 -0.0840 H 0 0 0 0 0 0 0.8140 4.3297 -0.1163 H 0 0 0 0 0 0 2.1182 0.2977 -0.9525 H 0 0 0 0 0 0 4.4451 1.0274 -0.9127 H 0 0 0 0 0 0 0.4417 0.1829 0.4158 H 0 0 0 0 0 0 -2.7692 0.9600 -1.3614 H 0 0 0 0 0 0 -4.7815 -0.3903 -1.0706 H 0 0 0 0 0 0 -2.7567 -2.7920 1.8995 H 0 0 0 0 0 0 -0.7422 -1.4382 1.6246 H 0 0 0 0 0 0 -8.7754 -2.8953 -1.2847 H 0 0 0 0 0 0 -10.3466 -4.5891 -0.2771 H 0 0 0 0 0 0 -9.6143 -5.8693 1.7386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC03854272 > 25.3718 > 0.00014987 > 1 > ZINC03854272-2102 $$$$ ZINC03854274 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -6.8720 8.3859 1.0619 C 0 0 0 0 0 0 -5.5515 8.5980 1.5394 O 0 0 0 0 0 0 -4.5103 8.4816 0.6454 C 0 0 0 0 0 0 -3.2145 8.7243 1.1418 C 0 0 0 0 0 0 -2.0885 8.6258 0.3027 C 0 0 0 0 0 0 -2.2461 8.2751 -1.0540 C 0 0 0 0 0 0 -3.5399 8.0363 -1.5622 C 0 0 0 0 0 0 -4.6644 8.1367 -0.7203 C 0 0 0 0 0 0 -1.0264 8.1436 -1.9612 C 0 0 0 0 0 0 -0.4214 6.7309 -1.9734 C 0 0 0 0 0 0 0.5646 6.5234 -2.6760 O 0 0 0 0 0 0 -1.0141 5.8042 -1.1974 N 0 0 0 0 0 0 -0.6978 4.4344 -0.9886 C 0 0 0 0 0 0 0.2265 3.7032 -1.7714 C 0 0 0 0 0 0 0.4722 2.3427 -1.5007 C 0 0 0 0 0 0 -0.2006 1.6813 -0.4477 C 0 0 0 0 0 0 -1.1284 2.4145 0.3252 C 0 0 0 0 0 0 -1.3757 3.7744 0.0567 C 0 0 0 0 0 0 0.0405 0.2643 -0.1477 C 0 0 0 0 0 0 -0.6419 -0.4246 0.7824 N 0 0 0 0 0 0 -0.1841 -1.7359 0.8332 C 0 0 0 0 0 0 -0.6301 -2.7833 1.6673 C 0 0 0 0 0 0 -0.0277 -4.0547 1.5616 C 0 0 0 0 0 0 1.0077 -4.2456 0.6218 C 0 0 0 0 0 0 1.4759 -3.2819 -0.2022 N 0 0 0 0 0 0 0.8670 -2.0645 -0.0694 C 0 0 0 0 0 0 1.2917 -0.6502 -1.0211 S 0 0 0 0 0 0 -7.1320 9.0990 0.2783 H 0 0 0 0 0 0 -7.0013 7.3704 0.6853 H 0 0 0 0 0 0 -7.5773 8.5255 1.8810 H 0 0 0 0 0 0 -3.0865 8.9918 2.1808 H 0 0 0 0 0 0 -1.1052 8.8175 0.7091 H 0 0 0 0 0 0 -3.6771 7.7704 -2.6011 H 0 0 0 0 0 0 -5.6365 7.9441 -1.1477 H 0 0 0 0 0 0 -0.2565 8.8490 -1.6467 H 0 0 0 0 0 0 -1.2958 8.4158 -2.9822 H 0 0 0 0 0 0 -1.7910 6.1658 -0.6623 H 0 0 0 0 0 0 0.7597 4.1583 -2.5920 H 0 0 0 0 0 0 1.1846 1.8221 -2.1221 H 0 0 0 0 0 0 -1.6581 1.9328 1.1345 H 0 0 0 0 0 0 -2.0913 4.3050 0.6680 H 0 0 0 0 0 0 -1.4245 -2.5996 2.3744 H 0 0 0 0 0 0 -0.3515 -4.8727 2.1893 H 0 0 0 0 0 0 1.4811 -5.2133 0.5269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC03854274 > 22.9719 > 0.000114157 > 1 > ZINC03854274-2103 $$$$ ZINC03854285 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -2.6805 -4.2598 -0.9675 C 0 0 0 0 0 0 -2.5160 -2.7587 -1.0830 C 0 0 0 0 0 0 -3.6452 -1.9327 -1.2525 C 0 0 0 0 0 0 -3.4872 -0.5395 -1.3764 C 0 0 0 0 0 0 -2.2014 0.0334 -1.3235 C 0 0 0 0 0 0 -1.0622 -0.7853 -1.1371 C 0 0 0 0 0 0 -1.2293 -2.1836 -1.0330 C 0 0 0 0 0 0 0.3181 -0.1952 -1.0897 C 0 0 0 0 0 0 1.2802 -0.8183 -1.5347 O 0 0 0 0 0 0 0.3922 0.9856 -0.4527 N 0 0 0 0 0 0 1.5147 1.8310 -0.2418 C 0 0 0 0 0 0 2.7127 1.7458 -0.9892 C 0 0 0 0 0 0 3.7750 2.6342 -0.7330 C 0 0 0 0 0 0 3.6663 3.6271 0.2660 C 0 0 0 0 0 0 2.4625 3.7161 1.0022 C 0 0 0 0 0 0 1.3981 2.8294 0.7475 C 0 0 0 0 0 0 4.7894 4.5392 0.5134 C 0 0 0 0 0 0 5.8731 4.6155 -0.2766 N 0 0 0 0 0 0 6.7583 5.5640 0.2214 C 0 0 0 0 0 0 8.0088 5.9514 -0.3056 C 0 0 0 0 0 0 8.7604 6.9439 0.3582 C 0 0 0 0 0 0 8.2401 7.5244 1.5348 C 0 0 0 0 0 0 7.0506 7.1944 2.0856 N 0 0 0 0 0 0 6.3529 6.2291 1.4134 C 0 0 0 0 0 0 4.7840 5.6240 1.9229 S 0 0 0 0 0 0 -2.6172 -4.7210 -1.9533 H 0 0 0 0 0 0 -1.9009 -4.6889 -0.3373 H 0 0 0 0 0 0 -3.6456 -4.5150 -0.5290 H 0 0 0 0 0 0 -4.6346 -2.3648 -1.2991 H 0 0 0 0 0 0 -4.3543 0.0887 -1.5213 H 0 0 0 0 0 0 -2.0999 1.1022 -1.4443 H 0 0 0 0 0 0 -0.3588 -2.8145 -0.9137 H 0 0 0 0 0 0 -0.4750 1.2808 -0.0363 H 0 0 0 0 0 0 2.8413 1.0112 -1.7703 H 0 0 0 0 0 0 4.6819 2.5480 -1.3142 H 0 0 0 0 0 0 2.3343 4.4651 1.7687 H 0 0 0 0 0 0 0.4917 2.9230 1.3277 H 0 0 0 0 0 0 8.3741 5.4848 -1.2077 H 0 0 0 0 0 0 9.7209 7.2573 -0.0256 H 0 0 0 0 0 0 8.8025 8.2864 2.0567 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M END > ZINC03854285 > 22.7264 > 0.000121043 > 1 > ZINC03854285-2104 $$$$ ZINC03854286 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 5.4549 3.4374 -0.8915 C 0 0 0 0 0 0 4.0048 3.0076 -0.8107 C 0 0 0 0 0 0 3.0172 3.9257 -0.4013 C 0 0 0 0 0 0 1.6677 3.5281 -0.3325 C 0 0 0 0 0 0 1.2913 2.2077 -0.6614 C 0 0 0 0 0 0 2.2847 1.2958 -1.0908 C 0 0 0 0 0 0 3.6345 1.6935 -1.1606 C 0 0 0 0 0 0 -0.1540 1.8052 -0.5908 C 0 0 0 0 0 0 -1.0423 2.6215 -0.8283 O 0 0 0 0 0 0 -0.3567 0.5463 -0.1671 N 0 0 0 0 0 0 -1.5738 -0.1689 -0.0050 C 0 0 0 0 0 0 -2.7943 0.2115 -0.6108 C 0 0 0 0 0 0 -3.9551 -0.5620 -0.4176 C 0 0 0 0 0 0 -3.9254 -1.7303 0.3761 C 0 0 0 0 0 0 -2.7006 -2.1130 0.9697 C 0 0 0 0 0 0 -1.5378 -1.3417 0.7774 C 0 0 0 0 0 0 -5.1504 -2.5172 0.5623 C 0 0 0 0 0 0 -6.2845 -2.3010 -0.1243 N 0 0 0 0 0 0 -7.2630 -3.2016 0.2789 C 0 0 0 0 0 0 -8.5894 -3.3156 -0.1892 C 0 0 0 0 0 0 -9.4313 -4.3078 0.3561 C 0 0 0 0 0 0 -8.9231 -5.1621 1.3580 C 0 0 0 0 0 0 -7.6636 -5.1004 1.8449 N 0 0 0 0 0 0 -6.8794 -4.1262 1.2916 C 0 0 0 0 0 0 -5.2082 -3.8387 1.7514 S 0 0 0 0 0 0 5.6763 4.2013 -0.1455 H 0 0 0 0 0 0 6.1229 2.5936 -0.7163 H 0 0 0 0 0 0 5.6704 3.8480 -1.8781 H 0 0 0 0 0 0 3.2870 4.9399 -0.1435 H 0 0 0 0 0 0 0.9143 4.2403 -0.0247 H 0 0 0 0 0 0 2.0209 0.2907 -1.3860 H 0 0 0 0 0 0 4.3833 0.9884 -1.4926 H 0 0 0 0 0 0 0.4842 0.0671 0.1085 H 0 0 0 0 0 0 -2.8667 1.0901 -1.2346 H 0 0 0 0 0 0 -4.8769 -0.2500 -0.8874 H 0 0 0 0 0 0 -2.6316 -3.0028 1.5768 H 0 0 0 0 0 0 -0.6177 -1.6607 1.2450 H 0 0 0 0 0 0 -8.9429 -2.6440 -0.9567 H 0 0 0 0 0 0 -10.4511 -4.4147 0.0143 H 0 0 0 0 0 0 -9.5542 -5.9281 1.7873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M END > ZINC03854286 > 22.7787 > 8.59971e-05 > 1 > ZINC03854286-2105 $$$$ ZINC03854287 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.8476 1.1955 -1.1391 C 0 0 0 0 0 0 -1.2837 1.6547 0.1316 O 0 0 0 0 0 0 -2.6288 1.5897 0.4209 C 0 0 0 0 0 0 -3.6092 1.0642 -0.4565 C 0 0 0 0 0 0 -4.9654 1.0448 -0.0786 C 0 0 0 0 0 0 -5.3575 1.5399 1.1794 C 0 0 0 0 0 0 -4.3888 2.0515 2.0732 C 0 0 0 0 0 0 -3.0347 2.0831 1.6764 C 0 0 0 0 0 0 -4.7823 2.5973 3.4148 C 0 0 0 0 0 0 -4.1783 3.5500 3.9030 O 0 0 0 0 0 0 -5.7568 1.9050 4.0286 N 0 0 0 0 0 0 -6.3871 2.1464 5.2791 C 0 0 0 0 0 0 -6.3459 3.3903 5.9517 C 0 0 0 0 0 0 -7.0140 3.5566 7.1801 C 0 0 0 0 0 0 -7.7397 2.4932 7.7617 C 0 0 0 0 0 0 -7.7879 1.2556 7.0801 C 0 0 0 0 0 0 -7.1214 1.0867 5.8508 C 0 0 0 0 0 0 -8.4254 2.6934 9.0440 C 0 0 0 0 0 0 -8.5673 3.8927 9.6320 N 0 0 0 0 0 0 -9.2538 3.7551 10.8324 C 0 0 0 0 0 0 -9.6104 4.7629 11.7536 C 0 0 0 0 0 0 -10.3140 4.4105 12.9246 C 0 0 0 0 0 0 -10.6434 3.0557 13.1440 C 0 0 0 0 0 0 -10.3291 2.0487 12.2989 N 0 0 0 0 0 0 -9.6473 2.4305 11.1766 C 0 0 0 0 0 0 -9.1226 1.3145 9.9251 S 0 0 0 0 0 0 -1.0612 0.1344 -1.2741 H 0 0 0 0 0 0 0.2315 1.3267 -1.2175 H 0 0 0 0 0 0 -1.3082 1.7641 -1.9481 H 0 0 0 0 0 0 -3.3471 0.6770 -1.4291 H 0 0 0 0 0 0 -5.7069 0.6553 -0.7610 H 0 0 0 0 0 0 -6.4059 1.5377 1.4416 H 0 0 0 0 0 0 -2.2917 2.4920 2.3473 H 0 0 0 0 0 0 -6.0425 1.0746 3.5376 H 0 0 0 0 0 0 -5.8133 4.2368 5.5440 H 0 0 0 0 0 0 -6.9654 4.5147 7.6775 H 0 0 0 0 0 0 -8.3376 0.4196 7.4851 H 0 0 0 0 0 0 -7.1770 0.1283 5.3555 H 0 0 0 0 0 0 -9.3410 5.7884 11.5518 H 0 0 0 0 0 0 -10.5979 5.1641 13.6454 H 0 0 0 0 0 0 -11.1823 2.7675 14.0362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC03854287 > 21.3242 > 0.000144545 > 1 > ZINC03854287-2106 $$$$ ZINC03854291 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.7329 -4.7746 1.2498 C 0 0 0 0 0 0 1.7755 -4.2806 0.4222 O 0 0 0 0 0 0 1.9379 -2.9162 0.3244 C 0 0 0 0 0 0 2.9979 -2.4565 -0.4811 C 0 0 0 0 0 0 3.2396 -1.0781 -0.6392 C 0 0 0 0 0 0 2.4130 -0.1293 -0.0017 C 0 0 0 0 0 0 1.3574 -0.5848 0.8217 C 0 0 0 0 0 0 1.1183 -1.9648 0.9806 C 0 0 0 0 0 0 2.6910 1.3371 -0.1716 C 0 0 0 0 0 0 3.8425 1.7414 -0.3187 O 0 0 0 0 0 0 1.5914 2.1065 -0.2369 N 0 0 0 0 0 0 1.4862 3.5176 -0.3715 C 0 0 0 0 0 0 0.2523 4.0337 -0.8188 C 0 0 0 0 0 0 0.0696 5.4216 -0.9552 C 0 0 0 0 0 0 1.1182 6.3049 -0.6391 C 0 0 0 0 0 0 2.3599 5.8114 -0.1804 C 0 0 0 0 0 0 2.5324 4.4142 -0.0428 C 0 0 0 0 0 0 3.4367 6.7509 0.1494 C 0 0 0 0 0 0 3.2456 8.0712 0.3082 N 0 0 0 0 0 0 4.4526 8.6916 0.6081 C 0 0 0 0 0 0 4.6913 10.0611 0.8517 C 0 0 0 0 0 0 6.0027 10.4929 1.1416 C 0 0 0 0 0 0 7.0439 9.5410 1.1804 C 0 0 0 0 0 0 6.8760 8.2188 0.9559 N 0 0 0 0 0 0 5.5916 7.8396 0.6782 C 0 0 0 0 0 0 5.1102 6.1824 0.3487 S 0 0 0 0 0 0 -0.2456 -4.4461 0.8971 H 0 0 0 0 0 0 0.7421 -5.8642 1.2275 H 0 0 0 0 0 0 0.8671 -4.4653 2.2872 H 0 0 0 0 0 0 3.6361 -3.1718 -0.9793 H 0 0 0 0 0 0 4.0645 -0.7466 -1.2549 H 0 0 0 0 0 0 0.7310 0.1171 1.3526 H 0 0 0 0 0 0 0.3027 -2.2692 1.6183 H 0 0 0 0 0 0 0.7269 1.5916 -0.2396 H 0 0 0 0 0 0 -0.5643 3.3717 -1.0682 H 0 0 0 0 0 0 -0.8756 5.8121 -1.3035 H 0 0 0 0 0 0 0.9667 7.3695 -0.7489 H 0 0 0 0 0 0 3.4705 4.0339 0.3299 H 0 0 0 0 0 0 3.8697 10.7598 0.8134 H 0 0 0 0 0 0 6.2111 11.5362 1.3317 H 0 0 0 0 0 0 8.0554 9.8533 1.4009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC03854291 > 24.6053 > 9.1604e-05 > 1 > ZINC03854291-2107 $$$$ ZINC03854301 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 3.6257 0.5307 2.1561 C 0 0 0 0 0 0 2.8960 1.4789 1.2274 C 0 0 0 0 0 0 2.0385 0.9742 0.2294 C 0 0 0 0 0 0 1.3752 1.8576 -0.6429 C 0 0 0 0 0 0 1.5606 3.2482 -0.5158 C 0 0 0 0 0 0 2.4066 3.7663 0.4935 C 0 0 0 0 0 0 3.0824 2.8713 1.3513 C 0 0 0 0 0 0 2.6269 5.2449 0.6378 C 0 0 0 0 0 0 3.7124 5.6824 1.0151 O 0 0 0 0 0 0 1.5328 5.9919 0.4136 N 0 0 0 0 0 0 1.3833 7.4052 0.4413 C 0 0 0 0 0 0 0.0739 7.9132 0.5682 C 0 0 0 0 0 0 -0.1512 9.3013 0.5878 C 0 0 0 0 0 0 0.9312 10.1924 0.4708 C 0 0 0 0 0 0 2.2504 9.7073 0.3264 C 0 0 0 0 0 0 2.4661 8.3091 0.3103 C 0 0 0 0 0 0 3.3623 10.6564 0.1978 C 0 0 0 0 0 0 3.2389 11.9764 0.4165 N 0 0 0 0 0 0 4.4603 12.6073 0.2126 C 0 0 0 0 0 0 4.7642 13.9796 0.3408 C 0 0 0 0 0 0 6.0787 14.4230 0.0842 C 0 0 0 0 0 0 7.0573 13.4797 -0.2955 C 0 0 0 0 0 0 6.8254 12.1555 -0.4351 N 0 0 0 0 0 0 5.5404 11.7649 -0.1765 C 0 0 0 0 0 0 4.9823 10.1027 -0.2861 S 0 0 0 0 0 0 4.5988 0.2715 1.7384 H 0 0 0 0 0 0 3.7826 0.9880 3.1335 H 0 0 0 0 0 0 3.0576 -0.3883 2.3022 H 0 0 0 0 0 0 1.8948 -0.0915 0.1221 H 0 0 0 0 0 0 0.7303 1.4657 -1.4162 H 0 0 0 0 0 0 1.0608 3.9078 -1.2104 H 0 0 0 0 0 0 3.7481 3.2627 2.1089 H 0 0 0 0 0 0 0.6966 5.4559 0.2514 H 0 0 0 0 0 0 -0.7698 7.2448 0.6616 H 0 0 0 0 0 0 -1.1552 9.6858 0.6940 H 0 0 0 0 0 0 0.7448 11.2570 0.4881 H 0 0 0 0 0 0 3.4696 7.9315 0.1947 H 0 0 0 0 0 0 3.9893 14.6714 0.6334 H 0 0 0 0 0 0 6.3364 15.4685 0.1763 H 0 0 0 0 0 0 8.0702 13.8010 -0.4961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M END > ZINC03854301 > 21.97 > 6.58743e-05 > 1 > ZINC03854301-2108 $$$$ ZINC03854302 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 1.7124 -4.3532 1.0432 C 0 0 0 0 0 0 1.9621 -2.8790 0.8012 C 0 0 0 0 0 0 3.0029 -2.4698 -0.0564 C 0 0 0 0 0 0 3.2359 -1.0990 -0.2809 C 0 0 0 0 0 0 2.4247 -0.1229 0.3374 C 0 0 0 0 0 0 1.3909 -0.5393 1.2096 C 0 0 0 0 0 0 1.1581 -1.9104 1.4350 C 0 0 0 0 0 0 2.6950 1.3341 0.0931 C 0 0 0 0 0 0 3.8402 1.7325 -0.1112 O 0 0 0 0 0 0 1.5922 2.0990 0.0298 N 0 0 0 0 0 0 1.4776 3.5023 -0.1653 C 0 0 0 0 0 0 0.2257 3.9955 -0.5875 C 0 0 0 0 0 0 0.0334 5.3754 -0.7808 C 0 0 0 0 0 0 1.0908 6.2736 -0.5469 C 0 0 0 0 0 0 2.3510 5.8036 -0.1147 C 0 0 0 0 0 0 2.5330 4.4145 0.0806 C 0 0 0 0 0 0 3.4369 6.7586 0.1291 C 0 0 0 0 0 0 3.2479 8.0847 0.2346 N 0 0 0 0 0 0 4.4639 8.7197 0.4581 C 0 0 0 0 0 0 4.7075 10.0992 0.6294 C 0 0 0 0 0 0 6.0279 10.5458 0.8474 C 0 0 0 0 0 0 7.0729 9.5981 0.8884 C 0 0 0 0 0 0 6.9005 8.2668 0.7313 N 0 0 0 0 0 0 5.6074 7.8735 0.5221 C 0 0 0 0 0 0 5.1188 6.2022 0.2879 S 0 0 0 0 0 0 1.2898 -4.5202 2.0344 H 0 0 0 0 0 0 1.0155 -4.7436 0.3013 H 0 0 0 0 0 0 2.6409 -4.9210 0.9750 H 0 0 0 0 0 0 3.6305 -3.2030 -0.5427 H 0 0 0 0 0 0 4.0421 -0.7924 -0.9334 H 0 0 0 0 0 0 0.7779 0.1857 1.7252 H 0 0 0 0 0 0 0.3651 -2.2153 2.1029 H 0 0 0 0 0 0 0.7304 1.5818 0.0821 H 0 0 0 0 0 0 -0.5978 3.3213 -0.7738 H 0 0 0 0 0 0 -0.9259 5.7479 -1.1095 H 0 0 0 0 0 0 0.9318 7.3319 -0.6997 H 0 0 0 0 0 0 3.4859 4.0531 0.4338 H 0 0 0 0 0 0 3.8828 10.7943 0.5918 H 0 0 0 0 0 0 6.2402 11.5969 0.9814 H 0 0 0 0 0 0 8.0913 9.9216 1.0544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M END > ZINC03854302 > 22.0127 > 0.000138268 > 1 > ZINC03854302-2109 $$$$ ZINC03854303 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -5.0378 -0.2520 -3.2257 C 0 0 0 0 0 0 -5.9068 0.1841 -2.1911 O 0 0 0 0 0 0 -5.5035 0.0102 -0.8856 C 0 0 0 0 0 0 -4.2586 -0.5472 -0.5026 C 0 0 0 0 0 0 -3.9336 -0.6937 0.8595 C 0 0 0 0 0 0 -4.8403 -0.2788 1.8530 C 0 0 0 0 0 0 -6.0793 0.2955 1.4867 C 0 0 0 0 0 0 -6.4024 0.4204 0.1185 C 0 0 0 0 0 0 -7.0690 0.7336 2.5262 C 0 0 0 0 0 0 -8.2768 0.6291 2.3233 O 0 0 0 0 0 0 -6.5175 1.3081 3.6084 N 0 0 0 0 0 0 -7.1450 1.8140 4.7793 C 0 0 0 0 0 0 -6.4045 2.7176 5.5693 C 0 0 0 0 0 0 -6.9561 3.2471 6.7496 C 0 0 0 0 0 0 -8.2495 2.8690 7.1544 C 0 0 0 0 0 0 -9.0042 1.9527 6.3882 C 0 0 0 0 0 0 -8.4410 1.4280 5.2011 C 0 0 0 0 0 0 -10.3476 1.5671 6.8351 C 0 0 0 0 0 0 -11.0093 2.1955 7.8214 N 0 0 0 0 0 0 -12.2499 1.5996 8.0148 C 0 0 0 0 0 0 -13.2516 1.9546 8.9435 C 0 0 0 0 0 0 -14.4515 1.2136 8.9825 C 0 0 0 0 0 0 -14.6181 0.1335 8.0895 C 0 0 0 0 0 0 -13.6954 -0.2530 7.1808 N 0 0 0 0 0 0 -12.5474 0.4905 7.1728 C 0 0 0 0 0 0 -11.1970 0.1935 6.0890 S 0 0 0 0 0 0 -4.0904 0.2882 -3.2044 H 0 0 0 0 0 0 -5.5046 -0.0600 -4.1917 H 0 0 0 0 0 0 -4.8458 -1.3238 -3.1598 H 0 0 0 0 0 0 -3.5387 -0.8778 -1.2353 H 0 0 0 0 0 0 -2.9877 -1.1335 1.1410 H 0 0 0 0 0 0 -4.5821 -0.4209 2.8927 H 0 0 0 0 0 0 -7.3570 0.8398 -0.1680 H 0 0 0 0 0 0 -5.5215 1.4369 3.5439 H 0 0 0 0 0 0 -5.4108 3.0219 5.2738 H 0 0 0 0 0 0 -6.3886 3.9460 7.3468 H 0 0 0 0 0 0 -8.6624 3.2838 8.0632 H 0 0 0 0 0 0 -9.0096 0.7243 4.6141 H 0 0 0 0 0 0 -13.0882 2.7871 9.6106 H 0 0 0 0 0 0 -15.2339 1.4664 9.6839 H 0 0 0 0 0 0 -15.5312 -0.4458 8.1047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC03854303 > 20.5809 > 0.000173981 > 1 > ZINC03854303-2110 $$$$ ZINC03854307 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.6214 0.4646 -0.1250 C 0 0 0 0 0 0 0.4544 0.7185 -1.1816 C 0 0 0 0 0 0 1.1545 1.9561 -1.2179 C 0 0 0 0 0 0 2.1210 2.1866 -2.2184 C 0 0 0 0 0 0 2.4120 1.1965 -3.1710 C 0 0 0 0 0 0 1.7408 -0.0365 -3.1276 C 0 0 0 0 0 0 0.7570 -0.2848 -2.1415 C 0 0 0 0 0 0 0.0849 -1.5336 -2.0406 N 0 0 0 0 0 0 -0.1170 -2.4974 -2.9570 C 0 0 0 0 0 0 0.3078 -2.4646 -4.1095 O 0 0 0 0 0 0 -0.9403 -3.7137 -2.5058 C 0 0 0 0 0 0 -1.6869 -3.4740 -1.1966 C 0 0 0 0 0 0 -1.1077 -3.8574 0.0327 C 0 0 0 0 0 0 -1.7822 -3.6021 1.2421 C 0 0 0 0 0 0 -3.0391 -2.9674 1.2284 C 0 0 0 0 0 0 -3.6239 -2.5911 0.0041 C 0 0 0 0 0 0 -2.9508 -2.8451 -1.2063 C 0 0 0 0 0 0 0.9246 3.0142 -0.2385 C 0 0 0 0 0 0 1.0345 2.8543 1.0894 N 0 0 0 0 0 0 0.7639 4.0598 1.7257 C 0 0 0 0 0 0 0.7654 4.3342 3.1100 C 0 0 0 0 0 0 0.4591 5.6371 3.5560 C 0 0 0 0 0 0 0.1587 6.6342 2.6034 C 0 0 0 0 0 0 0.1420 6.4312 1.2672 N 0 0 0 0 0 0 0.4441 5.1567 0.8740 C 0 0 0 0 0 0 0.4928 4.6379 -0.8051 S 0 0 0 0 0 0 -0.1799 -0.0093 0.7519 H 0 0 0 0 0 0 -1.1017 1.3883 0.1956 H 0 0 0 0 0 0 -1.4247 -0.1717 -0.4953 H 0 0 0 0 0 0 2.6554 3.1253 -2.2486 H 0 0 0 0 0 0 3.1604 1.3755 -3.9291 H 0 0 0 0 0 0 2.0069 -0.7850 -3.8589 H 0 0 0 0 0 0 -0.3938 -1.7022 -1.1675 H 0 0 0 0 0 0 -1.6532 -3.9668 -3.2915 H 0 0 0 0 0 0 -0.2725 -4.5695 -2.4046 H 0 0 0 0 0 0 -0.1420 -4.3433 0.0550 H 0 0 0 0 0 0 -1.3362 -3.8955 2.1818 H 0 0 0 0 0 0 -3.5573 -2.7742 2.1568 H 0 0 0 0 0 0 -4.5906 -2.1081 -0.0068 H 0 0 0 0 0 0 -3.4056 -2.5482 -2.1413 H 0 0 0 0 0 0 1.0015 3.5464 3.8088 H 0 0 0 0 0 0 0.4545 5.8725 4.6109 H 0 0 0 0 0 0 -0.0779 7.6385 2.9272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC03854307 > 23.9559 > 0.000137781 > 1 > ZINC03854307-2111 $$$$ ZINC03854371 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 6.7328 -4.0948 4.0491 C 0 0 0 0 0 0 7.6114 -2.8706 3.7970 C 0 0 0 0 0 0 9.0218 -2.9460 3.9605 C 0 0 0 0 0 0 9.8146 -1.7958 3.7803 C 0 0 0 0 0 0 9.2254 -0.5776 3.4055 C 0 0 0 0 0 0 7.8363 -0.5019 3.2098 C 0 0 0 0 0 0 7.0163 -1.6387 3.4111 C 0 0 0 0 0 0 5.6085 -1.6091 3.1967 N 0 0 0 0 0 0 4.7559 -0.5703 3.1804 C 0 0 0 0 0 0 5.0738 0.6141 3.2605 O 0 0 0 0 0 0 3.3208 -0.9557 2.9688 C 0 0 0 0 0 0 2.7790 -2.1254 3.5749 C 0 0 0 0 0 0 1.4233 -2.4800 3.3838 C 0 0 0 0 0 0 0.6322 -1.6376 2.5881 C 0 0 0 0 0 0 1.1456 -0.4950 2.0116 C 0 0 0 0 0 0 2.4864 -0.1196 2.1861 C 0 0 0 0 0 0 0.1723 0.1349 1.3068 O 0 0 0 0 0 0 -0.9828 -0.6488 1.4620 C 0 0 0 0 0 0 -0.6795 -1.7615 2.2644 O 0 0 0 0 0 0 9.7067 -4.1839 4.3110 C 0 0 0 0 0 0 10.3987 -4.3574 5.4455 N 0 0 0 0 0 0 10.9436 -5.6359 5.4640 C 0 0 0 0 0 0 11.7315 -6.2336 6.4705 C 0 0 0 0 0 0 12.1893 -7.5565 6.2947 C 0 0 0 0 0 0 11.8464 -8.2489 5.1137 C 0 0 0 0 0 0 11.0963 -7.7295 4.1163 N 0 0 0 0 0 0 10.6725 -6.4458 4.3227 C 0 0 0 0 0 0 9.6901 -5.5457 3.1754 S 0 0 0 0 0 0 6.5038 -4.5955 3.1081 H 0 0 0 0 0 0 7.2112 -4.8163 4.7107 H 0 0 0 0 0 0 5.7975 -3.8225 4.5374 H 0 0 0 0 0 0 10.8844 -1.8541 3.9234 H 0 0 0 0 0 0 9.8391 0.2990 3.2582 H 0 0 0 0 0 0 7.4251 0.4463 2.8977 H 0 0 0 0 0 0 5.1644 -2.5056 3.0977 H 0 0 0 0 0 0 3.3925 -2.7514 4.2061 H 0 0 0 0 0 0 1.0016 -3.3635 3.8399 H 0 0 0 0 0 0 2.8694 0.7840 1.7331 H 0 0 0 0 0 0 -1.3308 -0.9851 0.4847 H 0 0 0 0 0 0 -1.7644 -0.0560 1.9389 H 0 0 0 0 0 0 11.9738 -5.6728 7.3605 H 0 0 0 0 0 0 12.7945 -8.0357 7.0512 H 0 0 0 0 0 0 12.1891 -9.2633 4.9623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC03854371 > 33.4614 > 9.10616e-05 > 1 > ZINC03854371-2112 $$$$ ZINC03854378 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.2041 1.5923 1.4822 C 0 0 0 0 0 0 0.3316 2.9626 1.0976 C 0 0 0 0 0 0 0.3871 3.9775 2.0735 C 0 0 0 0 0 0 0.8777 5.2540 1.7452 C 0 0 0 0 0 0 1.3281 5.5374 0.4376 C 0 0 0 0 0 0 1.2689 4.5176 -0.5398 C 0 0 0 0 0 0 0.7652 3.2325 -0.2229 C 0 0 0 0 0 0 0.6993 2.1696 -1.1643 N 0 0 0 0 0 0 0.7439 2.1790 -2.5086 C 0 0 0 0 0 0 0.8888 3.1873 -3.1951 O 0 0 0 0 0 0 0.5977 0.8202 -3.2114 C 0 0 0 0 0 0 0.1954 -0.3036 -2.2600 C 0 0 0 0 0 0 1.1836 -1.1095 -1.6539 C 0 0 0 0 0 0 0.8127 -2.1218 -0.7480 C 0 0 0 0 0 0 -0.5461 -2.3355 -0.4470 C 0 0 0 0 0 0 -1.5353 -1.5391 -1.0551 C 0 0 0 0 0 0 -1.1663 -0.5265 -1.9613 C 0 0 0 0 0 0 1.8439 6.8739 0.1212 C 0 0 0 0 0 0 1.7020 7.9349 0.9336 N 0 0 0 0 0 0 2.2977 9.0527 0.3618 C 0 0 0 0 0 0 2.3693 10.3630 0.8813 C 0 0 0 0 0 0 3.0275 11.3658 0.1385 C 0 0 0 0 0 0 3.5989 11.0304 -1.1077 C 0 0 0 0 0 0 3.5626 9.7950 -1.6547 N 0 0 0 0 0 0 2.9152 8.8515 -0.9054 C 0 0 0 0 0 0 2.7301 7.1736 -1.3920 S 0 0 0 0 0 0 0.5627 0.8287 1.3472 H 0 0 0 0 0 0 -0.5205 1.5665 2.5251 H 0 0 0 0 0 0 -1.0659 1.3315 0.8668 H 0 0 0 0 0 0 0.0530 3.7858 3.0828 H 0 0 0 0 0 0 0.9121 6.0198 2.5070 H 0 0 0 0 0 0 1.6161 4.7282 -1.5380 H 0 0 0 0 0 0 0.5163 1.2550 -0.7773 H 0 0 0 0 0 0 -0.1462 0.9133 -4.0033 H 0 0 0 0 0 0 1.5418 0.5761 -3.6993 H 0 0 0 0 0 0 2.2300 -0.9521 -1.8762 H 0 0 0 0 0 0 1.5712 -2.7372 -0.2855 H 0 0 0 0 0 0 -0.8302 -3.1149 0.2457 H 0 0 0 0 0 0 -2.5785 -1.7068 -0.8283 H 0 0 0 0 0 0 -1.9328 0.0826 -2.4206 H 0 0 0 0 0 0 1.9202 10.5815 1.8380 H 0 0 0 0 0 0 3.0949 12.3767 0.5145 H 0 0 0 0 0 0 4.1072 11.7857 -1.6911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC03854378 > 17.2512 > 0.000158044 > 1 > ZINC03854378-2113 $$$$ ZINC03854380 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.6667 -4.5554 -2.1716 C 0 0 0 0 0 0 -1.1486 -3.2642 -1.5596 C 0 0 0 0 0 0 -1.4015 -2.0440 -2.2174 C 0 0 0 0 0 0 -0.9353 -0.8331 -1.6750 C 0 0 0 0 0 0 -0.2018 -0.8204 -0.4691 C 0 0 0 0 0 0 0.0482 -2.0464 0.1892 C 0 0 0 0 0 0 -0.4274 -3.2707 -0.3410 C 0 0 0 0 0 0 -0.1850 -4.5278 0.2787 N 0 0 0 0 0 0 0.1711 -4.8286 1.5386 C 0 0 0 0 0 0 0.3749 -4.0065 2.4293 O 0 0 0 0 0 0 0.3111 -6.3211 1.8472 C 0 0 0 0 0 0 -0.0661 -7.0871 0.7017 O 0 0 0 0 0 0 -0.0054 -8.4601 0.7898 C 0 0 0 0 0 0 0.4063 -9.1689 1.9465 C 0 0 0 0 0 0 0.4371 -10.5774 1.9453 C 0 0 0 0 0 0 0.0588 -11.2928 0.7940 C 0 0 0 0 0 0 -0.3510 -10.5970 -0.3583 C 0 0 0 0 0 0 -0.3817 -9.1891 -0.3565 C 0 0 0 0 0 0 0.2821 0.4542 0.0729 C 0 0 0 0 0 0 -0.1199 1.6534 -0.3812 N 0 0 0 0 0 0 0.5164 2.6661 0.3264 C 0 0 0 0 0 0 0.3736 4.0613 0.1686 C 0 0 0 0 0 0 1.1187 4.9298 0.9937 C 0 0 0 0 0 0 1.9900 4.3784 1.9574 C 0 0 0 0 0 0 2.1684 3.0531 2.1536 N 0 0 0 0 0 0 1.4281 2.2445 1.3356 C 0 0 0 0 0 0 1.4783 0.4892 1.3894 S 0 0 0 0 0 0 -0.8381 -5.2167 -2.4265 H 0 0 0 0 0 0 -2.3253 -5.0722 -1.4727 H 0 0 0 0 0 0 -2.2339 -4.3644 -3.0830 H 0 0 0 0 0 0 -1.9564 -2.0257 -3.1441 H 0 0 0 0 0 0 -1.1398 0.0927 -2.1937 H 0 0 0 0 0 0 0.6130 -2.0416 1.1070 H 0 0 0 0 0 0 -0.3610 -5.3479 -0.2830 H 0 0 0 0 0 0 1.3476 -6.5217 2.1223 H 0 0 0 0 0 0 -0.3277 -6.5603 2.6987 H 0 0 0 0 0 0 0.7041 -8.6586 2.8497 H 0 0 0 0 0 0 0.7521 -11.1100 2.8311 H 0 0 0 0 0 0 0.0831 -12.3733 0.7948 H 0 0 0 0 0 0 -0.6421 -11.1424 -1.2442 H 0 0 0 0 0 0 -0.6974 -8.6627 -1.2451 H 0 0 0 0 0 0 -0.3027 4.4458 -0.5794 H 0 0 0 0 0 0 1.0263 6.0018 0.8926 H 0 0 0 0 0 0 2.5691 5.0284 2.5989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC03854380 > 16.9977 > 0.00012306 > 1 > ZINC03854380-2114 $$$$ ZINC03854381 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 1.4948 2.8828 1.6007 C 0 0 0 0 0 0 2.9300 2.6528 1.1544 C 0 0 0 0 0 0 3.9852 3.0993 1.9747 C 0 0 0 0 0 0 5.3220 2.8993 1.5859 C 0 0 0 0 0 0 5.6279 2.2464 0.3724 C 0 0 0 0 0 0 4.5673 1.7955 -0.4461 C 0 0 0 0 0 0 3.2180 2.0028 -0.0700 C 0 0 0 0 0 0 2.1179 1.5552 -0.8505 N 0 0 0 0 0 0 2.0439 1.2090 -2.1476 C 0 0 0 0 0 0 2.9974 1.1921 -2.9219 O 0 0 0 0 0 0 0.6557 0.8126 -2.6689 C 0 0 0 0 0 0 -0.4634 1.2736 -1.7782 C 0 0 0 0 0 0 -1.1001 2.4893 -1.7908 C 0 0 0 0 0 0 -2.1001 2.6068 -0.7822 C 0 0 0 0 0 0 -2.2155 1.4764 -0.0169 C 0 0 0 0 0 0 -1.1038 0.2378 -0.5266 S 0 0 0 0 0 0 7.0292 2.0431 -0.0097 C 0 0 0 0 0 0 8.0593 2.1969 0.8395 N 0 0 0 0 0 0 9.2567 1.9407 0.1824 C 0 0 0 0 0 0 10.5656 1.9859 0.7084 C 0 0 0 0 0 0 11.6589 1.6895 -0.1325 C 0 0 0 0 0 0 11.4135 1.3549 -1.4815 C 0 0 0 0 0 0 10.1844 1.2957 -2.0403 N 0 0 0 0 0 0 9.1511 1.5893 -1.1935 C 0 0 0 0 0 0 7.4610 1.5843 -1.6732 S 0 0 0 0 0 0 0.9836 1.9313 1.7501 H 0 0 0 0 0 0 1.4533 3.4355 2.5395 H 0 0 0 0 0 0 0.9480 3.4573 0.8521 H 0 0 0 0 0 0 3.7784 3.5992 2.9098 H 0 0 0 0 0 0 6.1185 3.2491 2.2272 H 0 0 0 0 0 0 4.7969 1.2743 -1.3613 H 0 0 0 0 0 0 1.2195 1.5694 -0.3909 H 0 0 0 0 0 0 0.6280 -0.2717 -2.7789 H 0 0 0 0 0 0 0.5300 1.2272 -3.6695 H 0 0 0 0 0 0 -0.8808 3.2943 -2.4787 H 0 0 0 0 0 0 -2.6922 3.5028 -0.6587 H 0 0 0 0 0 0 -2.8932 1.2881 0.8045 H 0 0 0 0 0 0 10.7137 2.2458 1.7453 H 0 0 0 0 0 0 12.6705 1.7171 0.2467 H 0 0 0 0 0 0 12.2388 1.1247 -2.1411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M END > ZINC03854381 > 8.39073 > 8.44899e-05 > 1 > ZINC03854381-2115 $$$$ ZINC03854394 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 -3.9565 -3.8991 -0.4652 C 0 0 0 0 0 0 -2.8867 -2.8245 -0.3609 C 0 0 0 0 0 0 -3.2533 -1.4761 -0.5430 C 0 0 0 0 0 0 -2.2885 -0.4573 -0.4525 C 0 0 0 0 0 0 -0.9381 -0.7683 -0.1859 C 0 0 0 0 0 0 -0.5738 -2.1216 -0.0011 C 0 0 0 0 0 0 -1.5392 -3.1561 -0.0767 C 0 0 0 0 0 0 -1.2166 -4.5330 0.0866 N 0 0 0 0 0 0 -0.1506 -5.1114 0.6650 C 0 0 0 0 0 0 0.8357 -4.5180 1.0951 O 0 0 0 0 0 0 -0.2008 -6.6113 0.6865 C 0 0 0 0 0 0 -1.4244 -7.3002 0.9263 C 0 0 0 0 0 0 -1.4671 -8.7135 0.9582 C 0 0 0 0 0 0 -0.2656 -9.4094 0.7561 C 0 0 0 0 0 0 0.9254 -8.7491 0.5395 C 0 0 0 0 0 0 0.9959 -7.3480 0.5042 C 0 0 0 0 0 0 1.9246 -9.6536 0.3845 O 0 0 0 0 0 0 1.3239 -10.9162 0.5170 C 0 0 0 0 0 0 -0.0524 -10.7492 0.7445 O 0 0 0 0 0 0 0.0527 0.3107 -0.1057 C 0 0 0 0 0 0 -0.2735 1.6112 -0.0172 N 0 0 0 0 0 0 0.8789 2.3861 0.0381 C 0 0 0 0 0 0 0.9805 3.7901 0.1395 C 0 0 0 0 0 0 2.2571 4.3894 0.1797 C 0 0 0 0 0 0 3.4018 3.5662 0.1166 C 0 0 0 0 0 0 3.3666 2.2188 0.0182 N 0 0 0 0 0 0 2.1118 1.6757 -0.0166 C 0 0 0 0 0 0 1.7947 -0.0477 -0.1416 S 0 0 0 0 0 0 -3.7342 -4.5822 -1.2853 H 0 0 0 0 0 0 -4.0180 -4.4689 0.4624 H 0 0 0 0 0 0 -4.9390 -3.4644 -0.6521 H 0 0 0 0 0 0 -4.2791 -1.2101 -0.7534 H 0 0 0 0 0 0 -2.5889 0.5711 -0.5947 H 0 0 0 0 0 0 0.4588 -2.3589 0.1963 H 0 0 0 0 0 0 -1.9184 -5.1829 -0.2230 H 0 0 0 0 0 0 -2.3375 -6.7516 1.1055 H 0 0 0 0 0 0 -2.3886 -9.2461 1.1410 H 0 0 0 0 0 0 1.9400 -6.8473 0.3413 H 0 0 0 0 0 0 1.7721 -11.4468 1.3580 H 0 0 0 0 0 0 1.4778 -11.4922 -0.3962 H 0 0 0 0 0 0 0.0825 4.3869 0.1856 H 0 0 0 0 0 0 2.3611 5.4622 0.2579 H 0 0 0 0 0 0 4.3885 4.0076 0.1462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC03854394 > 26.4997 > 4.67793e-05 > 1 > ZINC03854394-2116 $$$$ ZINC03854406 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.6615 -0.3159 -0.0014 C 0 0 0 0 0 0 -0.4829 1.1907 -0.0567 C 0 0 0 0 0 0 0.7539 1.7248 -0.4713 C 0 0 0 0 0 0 0.9472 3.1170 -0.5290 C 0 0 0 0 0 0 -0.0952 4.0001 -0.1682 C 0 0 0 0 0 0 -1.3360 3.4605 0.2435 C 0 0 0 0 0 0 -1.5350 2.0648 0.3039 C 0 0 0 0 0 0 -2.8773 1.5216 0.7617 C 0 0 0 0 0 0 0.0702 5.4138 -0.2457 N 0 0 0 0 0 0 1.1738 6.1590 -0.0447 C 0 0 0 0 0 0 2.2735 5.7194 0.2841 O 0 0 0 0 0 0 0.7739 7.5454 -0.2553 C 0 0 0 0 0 0 1.5075 8.6799 -0.1898 C 0 0 0 0 0 0 2.8982 8.9427 0.0272 C 0 0 0 0 0 0 3.5601 10.0884 0.3711 C 0 0 0 0 0 0 4.9388 9.7480 0.4590 C 0 0 0 0 0 0 5.0290 8.4150 0.1702 C 0 0 0 0 0 0 3.7869 7.9203 -0.0929 O 0 0 0 0 0 0 6.1577 7.4906 0.0910 C 0 0 0 0 0 0 7.4869 7.9660 0.1702 C 0 0 0 0 0 0 8.5745 7.0746 0.0916 C 0 0 0 0 0 0 8.3457 5.6954 -0.0666 C 0 0 0 0 0 0 7.0277 5.2099 -0.1462 C 0 0 0 0 0 0 5.9415 6.1024 -0.0685 C 0 0 0 0 0 0 -0.6401 7.5248 -0.5581 C 0 0 0 0 0 0 -1.3901 8.4664 -0.8033 O 0 0 0 0 0 0 -1.0006 6.2499 -0.5371 N 0 0 0 0 0 0 -0.8950 -0.6359 1.0142 H 0 0 0 0 0 0 -1.4712 -0.6300 -0.6603 H 0 0 0 0 0 0 0.2440 -0.8363 -0.3145 H 0 0 0 0 0 0 1.5672 1.0697 -0.7487 H 0 0 0 0 0 0 1.9052 3.4954 -0.8565 H 0 0 0 0 0 0 -2.1424 4.1159 0.5361 H 0 0 0 0 0 0 -2.7551 0.9058 1.6531 H 0 0 0 0 0 0 -3.5739 2.3241 1.0046 H 0 0 0 0 0 0 -3.3297 0.9121 -0.0209 H 0 0 0 0 0 0 0.9516 9.5867 -0.3845 H 0 0 0 0 0 0 3.1076 11.0545 0.5396 H 0 0 0 0 0 0 5.7666 10.3938 0.7069 H 0 0 0 0 0 0 7.6863 9.0208 0.2896 H 0 0 0 0 0 0 9.5859 7.4491 0.1528 H 0 0 0 0 0 0 9.1787 5.0110 -0.1259 H 0 0 0 0 0 0 6.8467 4.1517 -0.2652 H 0 0 0 0 0 0 4.9353 5.7087 -0.1266 H 0 0 0 0 0 0 -1.8787 5.8055 -0.7497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 45 1 0 0 0 M END > ZINC03854406 > 5.63289 > 0.000107122 > 1 > ZINC03854406-2117 $$$$ ZINC03854409 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.1427 3.3505 -0.1348 C 0 0 0 0 0 0 -1.7253 2.8129 -0.0663 C 0 0 0 0 0 0 -0.6763 3.6522 0.3611 C 0 0 0 0 0 0 0.6429 3.1650 0.4271 C 0 0 0 0 0 0 0.9353 1.8303 0.0615 C 0 0 0 0 0 0 -0.1224 0.9923 -0.3615 C 0 0 0 0 0 0 -1.4425 1.4775 -0.4284 C 0 0 0 0 0 0 -2.6985 0.4156 -0.9564 Cl 0 0 0 0 0 0 2.2611 1.3107 0.1422 N 0 0 0 0 0 0 3.4377 1.9396 -0.0428 C 0 0 0 0 0 0 3.5635 3.1217 -0.3540 O 0 0 0 0 0 0 4.4750 0.9351 0.1588 C 0 0 0 0 0 0 5.8212 1.0549 0.1047 C 0 0 0 0 0 0 6.7038 2.1658 -0.0876 C 0 0 0 0 0 0 8.0281 2.2230 -0.4222 C 0 0 0 0 0 0 8.3703 3.6027 -0.4839 C 0 0 0 0 0 0 7.2313 4.2990 -0.1902 C 0 0 0 0 0 0 6.2129 3.4264 0.0514 O 0 0 0 0 0 0 6.9386 5.7268 -0.0880 C 0 0 0 0 0 0 7.9790 6.6824 -0.1449 C 0 0 0 0 0 0 7.6968 8.0586 -0.0443 C 0 0 0 0 0 0 6.3691 8.4962 0.1142 C 0 0 0 0 0 0 5.3249 7.5553 0.1718 C 0 0 0 0 0 0 5.6087 6.1798 0.0720 C 0 0 0 0 0 0 3.7939 -0.3100 0.4365 C 0 0 0 0 0 0 4.2739 -1.4168 0.6668 O 0 0 0 0 0 0 2.4981 -0.0327 0.4113 N 0 0 0 0 0 0 -3.5246 3.2828 -1.1540 H 0 0 0 0 0 0 -3.7995 2.7732 0.5167 H 0 0 0 0 0 0 -3.1916 4.3945 0.1752 H 0 0 0 0 0 0 -0.8752 4.6767 0.6414 H 0 0 0 0 0 0 1.4251 3.8309 0.7643 H 0 0 0 0 0 0 0.0630 -0.0287 -0.6585 H 0 0 0 0 0 0 6.3625 0.1368 0.2880 H 0 0 0 0 0 0 8.6730 1.3754 -0.6014 H 0 0 0 0 0 0 9.3291 4.0381 -0.7182 H 0 0 0 0 0 0 9.0059 6.3693 -0.2641 H 0 0 0 0 0 0 8.4999 8.7798 -0.0886 H 0 0 0 0 0 0 6.1516 9.5511 0.1904 H 0 0 0 0 0 0 4.3037 7.8867 0.2910 H 0 0 0 0 0 0 4.7913 5.4722 0.1135 H 0 0 0 0 0 0 1.6963 -0.6097 0.6070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 42 1 0 0 0 M END > ZINC03854409 > 6.03378 > 8.60829e-05 > 1 > ZINC03854409-2118 $$$$ ZINC03854419 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.2594 8.2357 -5.2838 C 0 0 0 0 0 0 -0.2282 7.2161 -4.2602 C 0 0 0 0 0 0 -1.3439 7.3693 -3.7629 O 0 0 0 0 0 0 0.6831 6.0835 -3.9200 C 0 0 0 0 0 0 1.9950 5.9961 -4.4415 C 0 0 0 0 0 0 2.8296 4.9192 -4.0884 C 0 0 0 0 0 0 2.3665 3.9215 -3.2110 C 0 0 0 0 0 0 1.0614 3.9863 -2.6766 C 0 0 0 0 0 0 0.2309 5.0722 -3.0422 C 0 0 0 0 0 0 0.5765 2.9556 -1.7616 C 0 0 0 0 0 0 1.1847 1.9128 -1.1202 C 0 0 0 0 0 0 0.1798 1.2811 -0.3346 C 0 0 0 0 0 0 -0.9769 1.9756 -0.5547 C 0 0 0 0 0 0 -0.7437 2.9898 -1.4296 O 0 0 0 0 0 0 -2.3027 1.8181 -0.0446 C 0 0 0 0 0 0 -3.3315 2.6798 0.1261 C 0 0 0 0 0 0 -3.4317 4.1143 -0.0406 C 0 0 0 0 0 0 -2.4501 5.0288 -0.1200 C 0 0 0 0 0 0 -4.7613 4.4146 0.0337 N 0 0 0 0 0 0 -5.0830 5.3221 0.3336 H 0 0 0 0 0 0 -5.4836 3.2822 0.3883 N 0 0 0 0 0 0 -4.6628 2.2075 0.4852 C 0 0 0 0 0 0 -4.9892 1.0649 0.8100 O 0 0 0 0 0 0 -6.8889 3.3519 0.6242 C 0 0 0 0 0 0 -7.7385 2.2565 0.3364 C 0 0 0 0 0 0 -9.1267 2.3494 0.5574 C 0 0 0 0 0 0 -9.6823 3.5379 1.0631 C 0 0 0 0 0 0 -8.8497 4.6353 1.3467 C 0 0 0 0 0 0 -7.4610 4.5455 1.1262 C 0 0 0 0 0 0 -11.0155 3.6273 1.2752 F 0 0 0 0 0 0 0.5118 7.7405 -6.2208 H 0 0 0 0 0 0 -0.5211 8.9699 -5.4820 H 0 0 0 0 0 0 1.1374 8.7592 -4.9074 H 0 0 0 0 0 0 2.3829 6.7469 -5.1130 H 0 0 0 0 0 0 3.8304 4.8588 -4.4913 H 0 0 0 0 0 0 3.0252 3.1043 -2.9547 H 0 0 0 0 0 0 -0.7730 5.1384 -2.6434 H 0 0 0 0 0 0 2.2276 1.6483 -1.1995 H 0 0 0 0 0 0 0.2892 0.4249 0.3148 H 0 0 0 0 0 0 -2.5374 0.7795 0.1461 H 0 0 0 0 0 0 -1.4055 4.7672 -0.0830 H 0 0 0 0 0 0 -2.6747 6.0822 -0.2040 H 0 0 0 0 0 0 -7.3369 1.3356 -0.0612 H 0 0 0 0 0 0 -9.7684 1.5090 0.3379 H 0 0 0 0 0 0 -9.2823 5.5450 1.7359 H 0 0 0 0 0 0 -6.8450 5.3992 1.3625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03854419 > 47.5717 > 7.99531e-05 > 1 > ZINC03854419-2119 $$$$ ZINC03854420 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -7.1640 1.9168 -0.0126 C 0 0 0 0 0 0 -6.1429 3.0478 0.0454 C 0 0 0 0 0 0 -4.9567 2.7587 0.2084 O 0 0 0 0 0 0 -6.6499 4.4454 -0.1006 C 0 0 0 0 0 0 -8.0285 4.7357 -0.2306 C 0 0 0 0 0 0 -8.4655 6.0674 -0.3679 C 0 0 0 0 0 0 -7.5346 7.1230 -0.3765 C 0 0 0 0 0 0 -6.1547 6.8583 -0.2456 C 0 0 0 0 0 0 -5.7284 5.5160 -0.1075 C 0 0 0 0 0 0 -5.1723 7.9394 -0.2536 C 0 0 0 0 0 0 -5.2263 9.2648 -0.5855 C 0 0 0 0 0 0 -3.9123 9.7834 -0.3954 C 0 0 0 0 0 0 -3.1460 8.7400 0.0453 C 0 0 0 0 0 0 -3.9155 7.6262 0.1536 O 0 0 0 0 0 0 -1.7595 8.6137 0.3819 C 0 0 0 0 0 0 -0.9219 7.5518 0.3229 C 0 0 0 0 0 0 0.4202 7.4674 0.8440 C 0 0 0 0 0 0 1.1664 8.4663 1.3455 C 0 0 0 0 0 0 0.8117 6.1654 0.7125 N 0 0 0 0 0 0 1.7770 5.9280 0.5434 H 0 0 0 0 0 0 -0.1788 5.4448 0.0540 N 0 0 0 0 0 0 -1.2241 6.2461 -0.2633 C 0 0 0 0 0 0 -2.1649 5.9304 -0.9901 O 0 0 0 0 0 0 -0.0505 4.0401 -0.1640 C 0 0 0 0 0 0 1.2315 3.4665 -0.3390 C 0 0 0 0 0 0 1.3720 2.0780 -0.5344 C 0 0 0 0 0 0 0.2367 1.2473 -0.5502 C 0 0 0 0 0 0 -1.0414 1.8046 -0.3692 C 0 0 0 0 0 0 -1.1852 3.1917 -0.1746 C 0 0 0 0 0 0 0.3773 -0.0855 -0.7369 F 0 0 0 0 0 0 -7.8748 2.0069 0.8080 H 0 0 0 0 0 0 -7.7034 1.9428 -0.9587 H 0 0 0 0 0 0 -6.6610 0.9538 0.0708 H 0 0 0 0 0 0 -8.7688 3.9506 -0.2281 H 0 0 0 0 0 0 -9.5201 6.2802 -0.4673 H 0 0 0 0 0 0 -7.8905 8.1377 -0.4820 H 0 0 0 0 0 0 -4.6717 5.2968 -0.0170 H 0 0 0 0 0 0 -6.1023 9.7869 -0.9371 H 0 0 0 0 0 0 -3.5680 10.7914 -0.5726 H 0 0 0 0 0 0 -1.3696 9.5004 0.8552 H 0 0 0 0 0 0 0.7963 9.4788 1.4107 H 0 0 0 0 0 0 2.1689 8.2891 1.7072 H 0 0 0 0 0 0 2.1179 4.0811 -0.3393 H 0 0 0 0 0 0 2.3504 1.6433 -0.6744 H 0 0 0 0 0 0 -1.9153 1.1695 -0.3775 H 0 0 0 0 0 0 -2.1809 3.5889 -0.0299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03854420 > 48.2748 > 5.58295e-05 > 1 > ZINC03854420-2120 $$$$ ZINC03854485 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.8588 0.5008 1.8032 C 0 0 0 0 0 0 4.0800 0.0631 1.2262 O 0 0 0 0 0 0 4.0334 -0.5541 -0.0043 C 0 0 0 0 0 0 2.8444 -0.7684 -0.7451 C 0 0 0 0 0 0 2.8908 -1.4094 -1.9978 C 0 0 0 0 0 0 4.1240 -1.8487 -2.5280 C 0 0 0 0 0 0 5.3116 -1.6330 -1.7950 C 0 0 0 0 0 0 5.2594 -0.9914 -0.5434 C 0 0 0 0 0 0 4.1663 -2.4904 -3.8078 N 0 0 0 0 0 0 4.3355 -1.6710 -4.8911 C 0 0 0 0 0 0 4.5889 -0.4727 -4.7345 O 0 0 0 0 0 0 4.2206 -2.2798 -6.2295 C 0 0 0 0 0 0 4.1502 -1.5652 -7.3815 C 0 0 0 0 0 0 4.0349 -0.1588 -7.6365 C 0 0 0 0 0 0 4.8266 0.6619 -8.3904 C 0 0 0 0 0 0 4.2794 1.9729 -8.3344 C 0 0 0 0 0 0 3.1515 1.9142 -7.5668 C 0 0 0 0 0 0 2.9760 0.6068 -7.1474 N 0 0 0 0 0 0 1.8868 0.1682 -6.3601 C 0 0 0 0 0 0 1.0376 -0.8586 -6.8247 C 0 0 0 0 0 0 -0.0312 -1.3073 -6.0241 C 0 0 0 0 0 0 -0.2577 -0.7262 -4.7607 C 0 0 0 0 0 0 0.5823 0.3063 -4.2994 C 0 0 0 0 0 0 1.6520 0.7540 -5.0988 C 0 0 0 0 0 0 4.1785 -3.7398 -6.2911 C 0 0 0 0 0 0 4.1881 -4.3958 -7.3324 O 0 0 0 0 0 0 4.0859 -4.3853 -5.1267 N 0 0 0 0 0 0 4.0329 -3.8595 -3.8834 C 0 0 0 0 0 0 3.8249 -4.9327 -2.6190 S 0 0 0 0 0 0 2.3708 1.2519 1.1808 H 0 0 0 0 0 0 2.1750 -0.3327 1.9692 H 0 0 0 0 0 0 3.0623 0.9575 2.7717 H 0 0 0 0 0 0 1.8827 -0.4507 -0.3744 H 0 0 0 0 0 0 1.9754 -1.5646 -2.5494 H 0 0 0 0 0 0 6.2648 -1.9551 -2.1874 H 0 0 0 0 0 0 6.1711 -0.8302 0.0127 H 0 0 0 0 0 0 4.0792 -2.1331 -8.2987 H 0 0 0 0 0 0 5.7187 0.3552 -8.9169 H 0 0 0 0 0 0 4.6678 2.8625 -8.8089 H 0 0 0 0 0 0 2.4451 2.6825 -7.2870 H 0 0 0 0 0 0 1.2087 -1.3004 -7.7958 H 0 0 0 0 0 0 -0.6806 -2.0934 -6.3820 H 0 0 0 0 0 0 -1.0795 -1.0685 -4.1477 H 0 0 0 0 0 0 0.4121 0.7536 -3.3307 H 0 0 0 0 0 0 2.3108 1.5312 -4.7373 H 0 0 0 0 0 0 4.0226 -5.3899 -5.1837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 M END > ZINC03854485 > 5.87733 > 7.94182e-05 > 1 > ZINC03854485-2121 $$$$ ZINC03854487 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.6887 -0.3699 -3.2915 C 0 0 0 0 0 0 2.9887 0.4331 -2.1599 O 0 0 0 0 0 0 2.0867 0.4522 -1.1139 C 0 0 0 0 0 0 1.0025 -0.4521 -1.0068 C 0 0 0 0 0 0 0.1348 -0.3995 0.0975 C 0 0 0 0 0 0 0.3399 0.5495 1.1156 C 0 0 0 0 0 0 -0.5320 0.5813 2.2237 C 0 0 0 0 0 0 -0.3369 1.5223 3.2514 C 0 0 0 0 0 0 0.7308 2.4345 3.1726 C 0 0 0 0 0 0 1.6029 2.4075 2.0672 C 0 0 0 0 0 0 1.4193 1.4654 1.0254 C 0 0 0 0 0 0 2.2817 1.4255 -0.1019 C 0 0 0 0 0 0 3.4308 2.3453 -0.2080 C 0 0 0 0 0 0 3.6546 3.3114 -1.1348 C 0 0 0 0 0 0 2.6839 3.6908 -2.1764 C 0 0 0 0 0 0 1.5397 3.2538 -2.2893 O 0 0 0 0 0 0 3.0871 4.6086 -3.0605 N 0 0 0 0 0 0 4.2614 5.2464 -3.0854 C 0 0 0 0 0 0 4.4720 6.0766 -3.9681 O 0 0 0 0 0 0 5.1514 4.9568 -2.1026 N 0 0 0 0 0 0 4.9322 4.0450 -1.1147 C 0 0 0 0 0 0 5.7784 3.8608 -0.2307 O 0 0 0 0 0 0 6.4299 5.5799 -2.1713 C 0 0 0 0 0 0 6.6900 6.7791 -1.4698 C 0 0 0 0 0 0 7.9618 7.3794 -1.5529 C 0 0 0 0 0 0 8.9733 6.7854 -2.3340 C 0 0 0 0 0 0 8.7138 5.5895 -3.0327 C 0 0 0 0 0 0 7.4447 4.9865 -2.9523 C 0 0 0 0 0 0 7.1978 3.8359 -3.6244 F 0 0 0 0 0 0 3.4357 -0.1928 -4.0651 H 0 0 0 0 0 0 2.7162 -1.4319 -3.0447 H 0 0 0 0 0 0 1.7135 -0.1191 -3.7117 H 0 0 0 0 0 0 0.8175 -1.2044 -1.7571 H 0 0 0 0 0 0 -0.6860 -1.0986 0.1615 H 0 0 0 0 0 0 -1.3542 -0.1161 2.2912 H 0 0 0 0 0 0 -1.0064 1.5440 4.0991 H 0 0 0 0 0 0 0.8815 3.1580 3.9608 H 0 0 0 0 0 0 2.4106 3.1229 2.0357 H 0 0 0 0 0 0 4.2076 2.1374 0.5137 H 0 0 0 0 0 0 2.4290 4.8524 -3.7826 H 0 0 0 0 0 0 5.9196 7.2388 -0.8682 H 0 0 0 0 0 0 8.1617 8.2960 -1.0164 H 0 0 0 0 0 0 9.9487 7.2461 -2.3972 H 0 0 0 0 0 0 9.4856 5.1302 -3.6320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC03854487 > -9.12868 > 7.71886e-05 > 1 > ZINC03854487-2122 $$$$ ZINC03854492 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.2713 2.3521 -2.5420 C 0 0 0 0 0 0 0.5800 3.4303 -1.9039 C 0 0 0 0 0 0 1.9838 3.3103 -1.8769 C 0 0 0 0 0 0 2.7650 4.3312 -1.3037 C 0 0 0 0 0 0 2.1470 5.4720 -0.7563 C 0 0 0 0 0 0 0.7417 5.5965 -0.7650 C 0 0 0 0 0 0 -0.0377 4.5701 -1.3506 C 0 0 0 0 0 0 0.1807 6.7915 -0.2408 N 0 0 0 0 0 0 -1.0615 6.9979 0.2251 C 0 0 0 0 0 0 -1.9007 6.1141 0.3942 O 0 0 0 0 0 0 -1.4268 8.4459 0.5660 C 0 0 0 0 0 0 -2.7918 8.7253 0.0959 N 0 0 0 0 0 0 -3.0722 8.8864 -1.2126 C 0 0 0 0 0 0 -2.1850 8.9542 -2.0639 O 0 0 0 0 0 0 -4.5155 9.0091 -1.4568 C 0 0 0 0 0 0 -5.1416 8.9559 -2.6528 C 0 0 0 0 0 0 -4.6603 8.6294 -3.9617 C 0 0 0 0 0 0 -5.0502 9.0047 -5.2171 C 0 0 0 0 0 0 -4.1662 8.3522 -6.1238 C 0 0 0 0 0 0 -3.2923 7.6262 -5.3628 C 0 0 0 0 0 0 -3.5985 7.7835 -4.0468 O 0 0 0 0 0 0 -2.1654 6.7555 -5.6860 C 0 0 0 0 0 0 -1.9475 6.3169 -7.0118 C 0 0 0 0 0 0 -0.8603 5.4757 -7.3195 C 0 0 0 0 0 0 0.0236 5.0651 -6.3045 C 0 0 0 0 0 0 -0.1817 5.4967 -4.9815 C 0 0 0 0 0 0 -1.2709 6.3340 -4.6743 C 0 0 0 0 0 0 -5.3273 9.2194 0.0909 S 0 0 0 0 0 0 -3.8296 8.9098 0.9098 C 0 0 0 0 0 0 -3.7671 8.8987 2.1383 O 0 0 0 0 0 0 -1.1112 2.0978 -1.8948 H 0 0 0 0 0 0 -0.6678 2.7032 -3.4955 H 0 0 0 0 0 0 0.3040 1.4439 -2.7228 H 0 0 0 0 0 0 2.4667 2.4415 -2.3008 H 0 0 0 0 0 0 3.8412 4.2408 -1.2885 H 0 0 0 0 0 0 2.7641 6.2474 -0.3270 H 0 0 0 0 0 0 -1.1137 4.6526 -1.4029 H 0 0 0 0 0 0 0.7885 7.5938 -0.2399 H 0 0 0 0 0 0 -1.3300 8.5782 1.6447 H 0 0 0 0 0 0 -0.7245 9.1421 0.1047 H 0 0 0 0 0 0 -6.2145 9.0724 -2.6183 H 0 0 0 0 0 0 -5.8663 9.6704 -5.4564 H 0 0 0 0 0 0 -4.1590 8.4097 -7.2011 H 0 0 0 0 0 0 -2.6147 6.6190 -7.8059 H 0 0 0 0 0 0 -0.7032 5.1452 -8.3359 H 0 0 0 0 0 0 0.8588 4.4222 -6.5388 H 0 0 0 0 0 0 0.4972 5.1877 -4.1995 H 0 0 0 0 0 0 -1.4068 6.6575 -3.6507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 29 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03854492 > -29.6638 > 9.35579e-05 > 1 > ZINC03854492-2123 $$$$ ZINC03854598 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.6206 9.9073 0.8183 C 0 0 0 0 0 0 -4.8774 9.5164 -0.4415 C 0 0 0 0 0 0 -5.2404 9.9798 -1.6604 C 0 0 0 0 0 0 -4.4992 9.5723 -2.8510 C 0 0 0 0 0 0 -4.7674 9.9332 -3.9935 O 0 0 0 0 0 0 -3.4664 8.7429 -2.6124 N 0 0 0 0 0 0 -2.9394 8.4299 -3.4108 H 0 0 0 0 0 0 -3.1269 8.2668 -1.3478 C 0 0 0 0 0 0 -3.7964 8.6384 -0.3010 N 0 0 0 0 0 0 -1.7287 7.1267 -1.4662 S 0 0 0 0 0 0 -1.6788 6.4670 0.2249 C 0 0 0 0 0 0 -1.1401 5.0715 0.1903 C 0 0 0 0 0 0 0.1714 4.8358 0.1417 N 0 0 0 0 0 0 0.2272 3.4596 0.0824 C 0 0 0 0 0 0 1.3399 2.5968 0.0062 C 0 0 0 0 0 0 1.1592 1.1982 -0.0450 C 0 0 0 0 0 0 -0.1387 0.6463 -0.0202 C 0 0 0 0 0 0 -1.2648 1.4905 0.0570 C 0 0 0 0 0 0 -1.0764 2.8858 0.1083 C 0 0 0 0 0 0 -1.9416 3.9733 0.1867 N 0 0 0 0 0 0 -3.3968 3.9105 0.2600 C 0 0 0 0 0 0 -4.0739 4.4827 -0.9752 C 0 0 0 0 0 0 -5.1418 5.3945 -0.8345 C 0 0 0 0 0 0 -5.7658 5.9381 -1.9742 C 0 0 0 0 0 0 -5.3260 5.5724 -3.2605 C 0 0 0 0 0 0 -4.2678 4.6550 -3.4067 C 0 0 0 0 0 0 -3.6464 4.1073 -2.2675 C 0 0 0 0 0 0 -6.5615 9.3609 0.8861 H 0 0 0 0 0 0 -5.0305 9.6837 1.7078 H 0 0 0 0 0 0 -5.8410 10.9752 0.8198 H 0 0 0 0 0 0 -6.0779 10.6530 -1.7676 H 0 0 0 0 0 0 -2.6670 6.4732 0.6810 H 0 0 0 0 0 0 -1.0380 7.0976 0.8409 H 0 0 0 0 0 0 2.3301 3.0249 -0.0137 H 0 0 0 0 0 0 2.0206 0.5467 -0.1046 H 0 0 0 0 0 0 -0.2675 -0.4274 -0.0617 H 0 0 0 0 0 0 -2.2576 1.0686 0.0723 H 0 0 0 0 0 0 -3.7109 2.8736 0.3783 H 0 0 0 0 0 0 -3.7239 4.4337 1.1594 H 0 0 0 0 0 0 -5.4829 5.6931 0.1465 H 0 0 0 0 0 0 -6.5766 6.6435 -1.8611 H 0 0 0 0 0 0 -5.8016 5.9946 -4.1344 H 0 0 0 0 0 0 -3.9321 4.3704 -4.3935 H 0 0 0 0 0 0 -2.8328 3.4061 -2.3893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03854598 > -28.1778 > 9.80812e-05 > 1 > ZINC03854598-2124 $$$$ ZINC03854598 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.6958 9.9165 0.7812 C 0 0 0 0 0 0 -4.9248 9.5488 -0.4689 C 0 0 0 0 0 0 -5.2718 10.0217 -1.6890 C 0 0 0 0 0 0 -4.5040 9.6372 -2.8702 C 0 0 0 0 0 0 -4.7528 10.0023 -4.0145 O 0 0 0 0 0 0 -3.4639 8.8194 -2.6226 N 0 0 0 0 0 0 -2.9236 8.5322 -3.4216 H 0 0 0 0 0 0 -3.1442 8.3321 -1.3575 C 0 0 0 0 0 0 -3.8353 8.6817 -0.3187 N 0 0 0 0 0 0 -1.7295 7.2059 -1.4458 S 0 0 0 0 0 0 -1.7539 6.5160 0.2316 C 0 0 0 0 0 0 -1.2010 5.1287 0.1843 C 0 0 0 0 0 0 0.2583 3.4105 0.0388 C 0 0 0 0 0 0 1.3959 2.6120 -0.0546 C 0 0 0 0 0 0 1.1912 1.2154 -0.1046 C 0 0 0 0 0 0 -0.1069 0.6634 -0.0633 C 0 0 0 0 0 0 -1.2529 1.4842 0.0311 C 0 0 0 0 0 0 -1.0439 2.8632 0.0830 C 0 0 0 0 0 0 -1.9098 3.9606 0.1704 N 0 0 0 0 0 0 -3.3707 3.7538 0.2272 C 0 0 0 0 0 0 -4.0680 4.4144 -0.9483 C 0 0 0 0 0 0 -5.1218 5.3259 -0.7239 C 0 0 0 0 0 0 -5.7584 5.9549 -1.8112 C 0 0 0 0 0 0 -5.3452 5.6765 -3.1277 C 0 0 0 0 0 0 -4.3003 4.7612 -3.3575 C 0 0 0 0 0 0 -3.6653 4.1284 -2.2709 C 0 0 0 0 0 0 -6.6376 9.3684 0.8193 H 0 0 0 0 0 0 -5.1263 9.6812 1.6809 H 0 0 0 0 0 0 -5.9198 10.9838 0.7946 H 0 0 0 0 0 0 -6.1158 10.6864 -1.8040 H 0 0 0 0 0 0 -2.7699 6.4811 0.6242 H 0 0 0 0 0 0 -1.1706 7.1455 0.9033 H 0 0 0 0 0 0 2.3955 3.0240 -0.0901 H 0 0 0 0 0 0 2.0465 0.5520 -0.1784 H 0 0 0 0 0 0 -0.2264 -0.4138 -0.1070 H 0 0 0 0 0 0 -2.2387 1.0418 0.0555 H 0 0 0 0 0 0 -3.6232 2.6955 0.2389 H 0 0 0 0 0 0 -3.7294 4.1715 1.1695 H 0 0 0 0 0 0 -5.4489 5.5566 0.2802 H 0 0 0 0 0 0 -6.5619 6.6566 -1.6355 H 0 0 0 0 0 0 -5.8350 6.1618 -3.9607 H 0 0 0 0 0 0 -3.9920 4.5427 -4.3701 H 0 0 0 0 0 0 -2.8661 3.4271 -2.4592 H 0 0 0 0 0 0 0.1180 4.7968 0.0997 N 0 3 0 0 0 0 0.8592 5.4843 0.0638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 19 1 0 0 0 12 44 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03854598 > -2.16808 > 8.911e-05 > 1 > ZINC03854598-2125 $$$$ ZINC03854599 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.3329 -4.9237 -0.6171 C 0 0 0 0 0 0 1.6511 -4.3976 -0.6394 O 0 0 0 0 0 0 1.8145 -3.0277 -0.6368 C 0 0 0 0 0 0 0.7377 -2.1066 -0.5885 C 0 0 0 0 0 0 0.9801 -0.7186 -0.5854 C 0 0 0 0 0 0 2.3035 -0.2236 -0.6218 C 0 0 0 0 0 0 3.3741 -1.1388 -0.6888 C 0 0 0 0 0 0 3.1344 -2.5255 -0.6900 C 0 0 0 0 0 0 4.4780 -3.6086 -0.7574 Cl 0 0 0 0 0 0 2.5867 1.2501 -0.6380 C 0 0 0 0 0 0 3.5317 1.6914 -1.2860 O 0 0 0 0 0 0 1.7702 1.9847 0.1363 N 0 0 0 0 0 0 1.7474 3.3920 0.3331 C 0 0 0 0 0 0 0.5353 3.9641 0.7741 C 0 0 0 0 0 0 0.4421 5.3492 1.0044 C 0 0 0 0 0 0 1.5656 6.1737 0.8077 C 0 0 0 0 0 0 2.7925 5.6157 0.3869 C 0 0 0 0 0 0 2.8779 4.2256 0.1519 C 0 0 0 0 0 0 3.9667 6.4642 0.1935 C 0 0 0 0 0 0 5.2184 6.0618 -0.0764 N 0 0 0 0 0 0 5.9262 7.2421 -0.1569 C 0 0 0 0 0 0 5.0541 8.3216 0.0749 C 0 0 0 0 0 0 3.7882 7.8211 0.3032 O 0 0 0 0 0 0 5.5204 9.6397 0.0504 C 0 0 0 0 0 0 6.8902 9.8140 -0.2147 C 0 0 0 0 0 0 7.6862 8.6671 -0.4337 C 0 0 0 0 0 0 7.2267 7.3934 -0.4075 N 0 0 0 0 0 0 -0.1982 -4.6313 0.2896 H 0 0 0 0 0 0 -0.2380 -4.6071 -1.4910 H 0 0 0 0 0 0 0.3813 -6.0125 -0.6330 H 0 0 0 0 0 0 -0.2875 -2.4418 -0.5601 H 0 0 0 0 0 0 0.1378 -0.0419 -0.5726 H 0 0 0 0 0 0 4.3913 -0.7757 -0.7388 H 0 0 0 0 0 0 1.0432 1.4597 0.5919 H 0 0 0 0 0 0 -0.3387 3.3485 0.9309 H 0 0 0 0 0 0 -0.4923 5.7810 1.3332 H 0 0 0 0 0 0 1.4840 7.2360 0.9890 H 0 0 0 0 0 0 3.8289 3.8173 -0.1602 H 0 0 0 0 0 0 4.8617 10.4771 0.2261 H 0 0 0 0 0 0 7.3280 10.8005 -0.2511 H 0 0 0 0 0 0 8.7407 8.7785 -0.6386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 27 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 M END > ZINC03854599 > -16.1974 > 0.000143384 > 1 > ZINC03854599-2126 $$$$ ZINC03854621 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.5764 -4.1628 0.7240 C 0 0 0 0 0 0 3.5486 -4.1205 -0.3104 O 0 0 0 0 0 0 4.5168 -3.1430 -0.2543 C 0 0 0 0 0 0 5.4871 -3.1493 -1.2765 C 0 0 0 0 0 0 6.5119 -2.1842 -1.3044 C 0 0 0 0 0 0 6.5706 -1.1915 -0.3077 C 0 0 0 0 0 0 5.6118 -1.1805 0.7253 C 0 0 0 0 0 0 4.5888 -2.1483 0.7531 C 0 0 0 0 0 0 7.5795 -0.2041 -0.3535 N 0 0 0 0 0 0 8.9361 -0.4703 -0.2943 C 0 0 0 0 0 0 9.6081 0.7185 -0.3240 C 0 0 0 0 0 0 8.6393 1.7561 -0.4099 C 0 0 0 0 0 0 7.4034 1.1740 -0.4594 C 0 0 0 0 0 0 6.1004 1.7652 -0.5336 C 0 0 0 0 0 0 5.1191 1.6695 -1.4660 C 0 0 0 0 0 0 5.2884 0.9672 -2.7480 C 0 0 0 0 0 0 6.3308 0.4565 -3.1529 O 0 0 0 0 0 0 4.2105 0.8924 -3.5333 N 0 0 0 0 0 0 3.0027 1.4153 -3.3015 C 0 0 0 0 0 0 2.1129 1.2489 -4.1335 O 0 0 0 0 0 0 2.8302 2.1146 -2.1479 N 0 0 0 0 0 0 3.8079 2.2922 -1.2125 C 0 0 0 0 0 0 3.5837 2.9401 -0.1827 O 0 0 0 0 0 0 1.5471 2.6926 -1.9071 C 0 0 0 0 0 0 1.3215 4.0622 -2.1772 C 0 0 0 0 0 0 0.0547 4.6293 -1.9370 C 0 0 0 0 0 0 -0.9896 3.8347 -1.4284 C 0 0 0 0 0 0 -0.7701 2.4711 -1.1584 C 0 0 0 0 0 0 0.4947 1.8985 -1.3956 C 0 0 0 0 0 0 -2.2055 4.3821 -1.1987 F 0 0 0 0 0 0 1.9795 -3.2501 0.7478 H 0 0 0 0 0 0 1.8967 -4.9958 0.5446 H 0 0 0 0 0 0 3.0385 -4.3192 1.6997 H 0 0 0 0 0 0 5.4414 -3.9020 -2.0500 H 0 0 0 0 0 0 7.2397 -2.1884 -2.1034 H 0 0 0 0 0 0 5.6605 -0.4253 1.4963 H 0 0 0 0 0 0 3.8721 -2.1052 1.5586 H 0 0 0 0 0 0 9.2967 -1.4866 -0.2230 H 0 0 0 0 0 0 10.6820 0.8311 -0.2822 H 0 0 0 0 0 0 8.8306 2.8188 -0.4475 H 0 0 0 0 0 0 5.8660 2.3152 0.3667 H 0 0 0 0 0 0 4.3236 0.3947 -4.4018 H 0 0 0 0 0 0 2.1158 4.6832 -2.5647 H 0 0 0 0 0 0 -0.1206 5.6750 -2.1406 H 0 0 0 0 0 0 -1.5765 1.8675 -0.7696 H 0 0 0 0 0 0 0.6501 0.8502 -1.1865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03854621 > -3.82291 > 5.44438e-05 > 1 > ZINC03854621-2127 $$$$ ZINC03854787 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -8.3755 6.2211 -3.2323 C 0 0 0 0 0 0 -7.1601 6.3606 -4.1287 C 0 0 0 0 0 0 -7.2430 7.0563 -5.3809 C 0 0 0 0 0 0 -6.0840 7.1069 -6.1445 C 0 0 0 0 0 0 -4.9350 6.5429 -5.6749 N 0 0 0 0 0 0 -4.9142 5.8906 -4.4282 C 0 0 0 0 0 0 -6.0339 5.8022 -3.6980 N 0 0 0 0 0 0 -3.6212 5.4462 -4.2817 C 0 0 0 0 0 0 -2.9376 5.8807 -5.4411 C 0 0 0 0 0 0 -3.7032 6.5196 -6.2943 N 0 0 0 0 0 0 -3.1116 4.7290 -3.0920 C 0 0 0 0 0 0 -3.4444 5.0069 -1.9442 O 0 0 0 0 0 0 -2.2574 3.7376 -3.3732 N 0 0 0 0 0 0 -1.6224 2.9069 -2.3575 C 0 0 0 0 0 0 -0.9916 1.6481 -2.9331 C 0 0 0 0 0 0 -1.7057 0.8026 -3.8042 C 0 0 0 0 0 0 -1.0762 -0.3554 -4.2901 C 0 0 0 0 0 0 0.2384 -0.6296 -3.8768 C 0 0 0 0 0 0 0.9243 0.1655 -3.0344 N 0 0 0 0 0 0 0.3175 1.2740 -2.5694 C 0 0 0 0 0 0 -6.0373 7.7852 -7.5102 C 0 0 0 0 0 0 -8.5462 7.7080 -5.8490 C 0 0 0 0 0 0 -9.4432 6.8325 -6.7229 C 0 0 0 0 0 0 -9.1308 5.4752 -6.9772 C 0 0 0 0 0 0 -9.9720 4.6858 -7.7847 C 0 0 0 0 0 0 -11.1356 5.2426 -8.3460 C 0 0 0 0 0 0 -11.4566 6.5898 -8.0969 C 0 0 0 0 0 0 -10.6183 7.3833 -7.2897 C 0 0 0 0 0 0 -11.0548 9.0313 -7.0068 Cl 0 0 0 0 0 0 -8.6454 7.1861 -2.8040 H 0 0 0 0 0 0 -9.2266 5.8323 -3.7915 H 0 0 0 0 0 0 -8.1774 5.5340 -2.4085 H 0 0 0 0 0 0 -1.8897 5.7419 -5.6691 H 0 0 0 0 0 0 -2.0357 3.5504 -4.3363 H 0 0 0 0 0 0 -2.3586 2.6078 -1.6083 H 0 0 0 0 0 0 -0.8712 3.5027 -1.8358 H 0 0 0 0 0 0 -2.7199 1.0361 -4.0950 H 0 0 0 0 0 0 -1.5899 -1.0271 -4.9619 H 0 0 0 0 0 0 0.7514 -1.5121 -4.2298 H 0 0 0 0 0 0 0.8980 1.8828 -1.8917 H 0 0 0 0 0 0 -5.2241 7.4105 -8.1317 H 0 0 0 0 0 0 -6.9565 7.6130 -8.0689 H 0 0 0 0 0 0 -5.8993 8.8592 -7.3887 H 0 0 0 0 0 0 -9.1265 8.0419 -4.9890 H 0 0 0 0 0 0 -8.3132 8.6245 -6.3918 H 0 0 0 0 0 0 -8.2455 5.0200 -6.5588 H 0 0 0 0 0 0 -9.7234 3.6508 -7.9727 H 0 0 0 0 0 0 -11.7821 4.6378 -8.9655 H 0 0 0 0 0 0 -12.3505 7.0193 -8.5250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03854787 > -26.7301 > 6.52176e-05 > 1 > ZINC03854787-2128 $$$$ ZINC03854881 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.2139 2.9930 8.8552 C 0 0 0 0 0 0 1.0762 1.8713 7.8121 C 0 0 0 0 0 0 -0.3381 1.6110 7.4782 N 0 0 0 0 0 0 -0.8044 2.1004 6.2153 C 0 0 0 0 0 0 -0.0936 1.7772 5.0354 C 0 0 0 0 0 0 -0.4990 2.2751 3.7778 C 0 0 0 0 0 0 -1.6222 3.1311 3.7044 C 0 0 0 0 0 0 -2.3419 3.4557 4.8695 C 0 0 0 0 0 0 -1.9353 2.9440 6.1153 C 0 0 0 0 0 0 -2.8912 3.3017 7.5389 S 0 0 0 0 0 0 -3.4569 1.6551 7.7768 C 0 0 0 0 0 0 -4.8302 1.3883 7.6086 C 0 0 0 0 0 0 -5.3210 0.0778 7.7549 C 0 0 0 0 0 0 -4.4365 -0.9687 8.0725 C 0 0 0 0 0 0 -3.0632 -0.7028 8.2382 C 0 0 0 0 0 0 -2.5499 0.6053 8.0757 C 0 0 0 0 0 0 -1.0779 0.8392 8.3284 C 0 0 0 0 0 0 -0.5667 0.2469 9.2832 O 0 0 0 0 0 0 0.2925 1.9230 2.5506 C 0 0 0 0 0 0 1.4891 1.6505 2.6174 O 0 0 0 0 0 0 -0.3964 1.8629 1.4135 N 0 0 0 0 0 0 0.1565 1.5254 0.1170 C 0 0 0 0 0 0 -0.9067 1.6112 -0.9659 C 0 0 0 0 0 0 -0.5857 1.3144 -2.3019 C 0 0 0 0 0 0 -1.5955 1.4044 -3.2750 C 0 0 0 0 0 0 -2.8856 1.7875 -2.8726 C 0 0 0 0 0 0 -3.1132 2.0649 -1.5145 C 0 0 0 0 0 0 -2.1500 1.9814 -0.5752 N 0 0 0 0 0 0 2.2632 3.2001 9.0659 H 0 0 0 0 0 0 0.7568 3.9180 8.5014 H 0 0 0 0 0 0 0.7371 2.7236 9.7985 H 0 0 0 0 0 0 1.5628 0.9624 8.1713 H 0 0 0 0 0 0 1.6440 2.1669 6.9305 H 0 0 0 0 0 0 0.7741 1.1335 5.0848 H 0 0 0 0 0 0 -1.9411 3.5468 2.7592 H 0 0 0 0 0 0 -3.2092 4.0970 4.8086 H 0 0 0 0 0 0 -5.5090 2.1930 7.3663 H 0 0 0 0 0 0 -6.3752 -0.1223 7.6290 H 0 0 0 0 0 0 -4.8106 -1.9750 8.1975 H 0 0 0 0 0 0 -2.3943 -1.5109 8.5004 H 0 0 0 0 0 0 -1.3891 2.0569 1.3909 H 0 0 0 0 0 0 0.5661 0.5146 0.1442 H 0 0 0 0 0 0 0.9744 2.2060 -0.1245 H 0 0 0 0 0 0 0.4171 1.0223 -2.5789 H 0 0 0 0 0 0 -1.3843 1.1834 -4.3112 H 0 0 0 0 0 0 -3.6888 1.8681 -3.5898 H 0 0 0 0 0 0 -4.0936 2.3619 -1.1725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 M END > ZINC03854881 > -20.0067 > 9.18094e-05 > 1 > ZINC03854881-2129 $$$$ ZINC03855111 3D Structure written by MMmdl. 39 43 0 0 1 0 999 V2000 3.5336 2.1724 -0.4875 C 0 0 0 0 0 0 2.2663 1.3758 -0.2368 C 0 0 0 0 0 0 1.0286 1.9764 -0.1760 C 0 0 0 0 0 0 -0.1289 1.1960 0.0588 C 0 0 0 0 0 0 -0.0280 -0.1664 0.2274 C 0 0 0 0 0 0 1.2400 -0.7985 0.1667 C 0 0 0 0 0 0 2.3723 0.0231 -0.0690 N 0 0 0 0 0 0 3.4658 -0.8255 -0.0792 C 0 0 0 0 0 0 2.9872 -2.0890 0.1352 C 0 0 0 0 0 0 1.6080 -2.0716 0.2921 N 0 0 0 0 0 0 3.7538 -3.3728 0.2018 C 0 0 0 0 0 0 4.8796 -3.4680 -1.2190 S 0 0 0 0 0 0 5.4410 -5.1444 -1.0864 C 0 0 0 0 0 0 5.8400 -5.6854 -2.2436 N 0 0 0 0 0 0 6.2691 -6.9632 -2.0432 C 0 0 0 0 0 0 6.2891 -7.6094 -0.7780 C 0 0 0 0 0 0 6.8076 -8.9344 -1.0072 C 0 0 0 0 0 0 7.0778 -10.0606 -0.1957 C 0 0 0 0 0 0 7.6005 -11.2454 -0.7500 C 0 0 0 0 0 0 7.8629 -11.3239 -2.1307 C 0 0 0 0 0 0 7.6031 -10.2175 -2.9606 C 0 0 0 0 0 0 7.0802 -9.0322 -2.4069 C 0 0 0 0 0 0 6.7472 -7.8255 -3.0191 N 0 0 0 0 0 0 6.8314 -7.6021 -3.9989 H 0 0 0 0 0 0 5.8676 -6.9533 0.3121 N 0 0 0 0 0 0 5.4388 -5.6895 0.1433 N 0 0 0 0 0 0 4.0274 1.8223 -1.3946 H 0 0 0 0 0 0 3.3202 3.2347 -0.6069 H 0 0 0 0 0 0 4.2247 2.0575 0.3481 H 0 0 0 0 0 0 0.9369 3.0509 -0.3086 H 0 0 0 0 0 0 -1.1050 1.6708 0.1063 H 0 0 0 0 0 0 -0.8999 -0.7838 0.4070 H 0 0 0 0 0 0 4.4613 -0.4518 -0.2517 H 0 0 0 0 0 0 4.3247 -3.4334 1.1286 H 0 0 0 0 0 0 3.0782 -4.2290 0.1809 H 0 0 0 0 0 0 6.8781 -10.0058 0.8649 H 0 0 0 0 0 0 7.8001 -12.0953 -0.1131 H 0 0 0 0 0 0 8.2638 -12.2342 -2.5529 H 0 0 0 0 0 0 7.8064 -10.2838 -4.0196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 26 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 25 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 M END > ZINC03855111 > 3.1836 > 0.000116465 > 1 > ZINC03855111-2130 $$$$ ZINC03855111 3D Structure written by MMmdl. 40 44 0 0 1 0 999 V2000 3.1611 2.0074 1.4775 C 0 0 0 0 0 0 2.1673 1.3718 0.5188 C 0 0 0 0 0 0 1.0301 2.0333 0.0993 C 0 0 0 0 0 0 0.1271 1.4006 -0.7987 C 0 0 0 0 0 0 0.3839 0.1224 -1.2548 C 0 0 0 0 0 0 1.5415 -0.4775 -0.7919 C 0 0 0 0 0 0 2.3917 0.0954 0.0425 N 0 0 0 0 0 0 3.4680 -0.7111 0.3516 C 0 0 0 0 0 0 3.2258 -1.8626 -0.3683 C 0 0 0 0 0 0 4.1105 -3.0737 -0.3818 C 0 0 0 0 0 0 3.3849 -4.3368 -1.4715 S 0 0 0 0 0 0 4.5732 -5.6580 -1.3405 C 0 0 0 0 0 0 4.2715 -6.7386 -2.0646 N 0 0 0 0 0 0 5.2327 -7.6946 -1.9037 C 0 0 0 0 0 0 6.3802 -7.5390 -1.0788 C 0 0 0 0 0 0 7.1289 -8.7651 -1.1883 C 0 0 0 0 0 0 8.3364 -9.2565 -0.6400 C 0 0 0 0 0 0 8.8071 -10.5447 -0.9611 C 0 0 0 0 0 0 8.0754 -11.3659 -1.8393 C 0 0 0 0 0 0 6.8709 -10.9012 -2.3987 C 0 0 0 0 0 0 6.3992 -9.6129 -2.0781 C 0 0 0 0 0 0 5.2513 -8.9465 -2.5022 N 0 0 0 0 0 0 4.5514 -9.3054 -3.1341 H 0 0 0 0 0 0 6.5640 -6.3962 -0.4013 N 0 0 0 0 0 0 5.6311 -5.4380 -0.5427 N 0 0 0 0 0 0 4.1461 2.0864 1.0158 H 0 0 0 0 0 0 2.8495 3.0124 1.7645 H 0 0 0 0 0 0 3.2493 1.4161 2.3898 H 0 0 0 0 0 0 0.8240 3.0408 0.4563 H 0 0 0 0 0 0 -0.7679 1.9258 -1.1267 H 0 0 0 0 0 0 -0.2757 -0.4007 -1.9405 H 0 0 0 0 0 0 4.2780 -0.4341 1.0154 H 0 0 0 0 0 0 5.1089 -2.8176 -0.7399 H 0 0 0 0 0 0 4.2187 -3.4829 0.6240 H 0 0 0 0 0 0 8.9039 -8.6322 0.0350 H 0 0 0 0 0 0 9.7322 -10.9034 -0.5324 H 0 0 0 0 0 0 8.4398 -12.3539 -2.0835 H 0 0 0 0 0 0 6.3151 -11.5378 -3.0721 H 0 0 0 0 0 0 2.0252 -1.6864 -1.0660 N 0 3 0 0 0 0 1.6264 -2.3946 -1.6718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 39 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 25 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03855111 > 28.2644 > 0.000150858 > 1 > ZINC03855111-2131 $$$$ ZINC03855116 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 8.4257 -5.0251 -6.1029 C 0 0 0 0 0 0 7.5015 -4.7371 -4.9593 C 0 0 0 0 0 0 6.0799 -4.6724 -4.9679 C 0 0 0 0 0 0 5.7837 -4.3828 -3.6660 C 0 0 0 0 0 0 6.9575 -4.2730 -2.9448 N 0 0 0 0 0 0 8.0137 -4.5135 -3.7559 N 0 0 0 0 0 0 7.1608 -3.9705 -1.5760 C 0 0 0 0 0 0 6.4339 -2.9306 -0.9546 C 0 0 0 0 0 0 6.6463 -2.6307 0.4053 C 0 0 0 0 0 0 7.5838 -3.3698 1.1520 C 0 0 0 0 0 0 8.3184 -4.4013 0.5354 C 0 0 0 0 0 0 8.1111 -4.6970 -0.8265 C 0 0 0 0 0 0 4.5569 -4.2727 -3.1014 N 0 0 0 0 0 0 3.3990 -3.8939 -3.6651 C 0 0 0 0 0 0 3.2639 -3.6383 -4.8618 O 0 0 0 0 0 0 2.1800 -3.7985 -2.7336 C 0 0 0 0 0 0 2.5426 -3.4070 -1.3196 C 0 0 0 0 0 0 2.3968 -2.1825 -0.7144 C 0 0 0 0 0 0 2.8588 -2.3501 0.5809 N 0 0 0 0 0 0 2.9987 -1.5707 1.6891 C 0 0 0 0 0 0 3.5246 -2.2191 2.7759 C 0 0 0 0 0 0 3.8307 -3.8827 2.3103 S 0 0 0 0 0 0 3.2514 -3.6730 0.6609 C 0 0 0 0 0 0 3.0947 -4.3460 -0.4456 N 0 0 0 0 0 0 9.1343 -4.2093 -6.2465 H 0 0 0 0 0 0 8.9970 -5.9357 -5.9228 H 0 0 0 0 0 0 7.8741 -5.1551 -7.0337 H 0 0 0 0 0 0 5.3948 -4.8222 -5.7896 H 0 0 0 0 0 0 5.7205 -2.3503 -1.5212 H 0 0 0 0 0 0 6.0879 -1.8350 0.8765 H 0 0 0 0 0 0 7.7443 -3.1421 2.1960 H 0 0 0 0 0 0 9.0444 -4.9644 1.1035 H 0 0 0 0 0 0 8.6796 -5.4834 -1.3024 H 0 0 0 0 0 0 4.5109 -4.4064 -2.0970 H 0 0 0 0 0 0 1.6721 -4.7633 -2.7433 H 0 0 0 0 0 0 1.4768 -3.0819 -3.1589 H 0 0 0 0 0 0 2.0140 -1.2356 -1.0645 H 0 0 0 0 0 0 2.6968 -0.5344 1.6513 H 0 0 0 0 0 0 3.7420 -1.8660 3.7750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC03855116 > 17.3627 > 0.000157534 > 1 > ZINC03855116-2132 $$$$ ZINC03855116 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 8.8922 -2.8909 -5.6380 C 0 0 0 0 0 0 8.1610 -3.4002 -4.4328 C 0 0 0 0 0 0 7.1805 -2.7346 -3.6432 C 0 0 0 0 0 0 6.8683 -3.6699 -2.6952 C 0 0 0 0 0 0 7.6314 -4.8009 -2.9111 N 0 0 0 0 0 0 8.4092 -4.6284 -4.0004 N 0 0 0 0 0 0 7.6616 -6.0216 -2.1973 C 0 0 0 0 0 0 7.7794 -6.0248 -0.7897 C 0 0 0 0 0 0 7.7960 -7.2445 -0.0842 C 0 0 0 0 0 0 7.6985 -8.4637 -0.7829 C 0 0 0 0 0 0 7.5945 -8.4647 -2.1875 C 0 0 0 0 0 0 7.5803 -7.2460 -2.8939 C 0 0 0 0 0 0 5.9435 -3.5992 -1.7017 N 0 0 0 0 0 0 5.1948 -2.5537 -1.3125 C 0 0 0 0 0 0 5.2723 -1.4244 -1.8029 O 0 0 0 0 0 0 4.2016 -2.8229 -0.1627 C 0 0 0 0 0 0 3.0216 -1.8687 -0.1127 C 0 0 0 0 0 0 1.8489 -2.1137 0.6056 C 0 0 0 0 0 0 0.9864 -1.0180 0.4322 N 0 0 0 0 0 0 -0.2502 -0.5715 0.7994 C 0 0 0 0 0 0 -0.5809 0.6642 0.2851 C 0 0 0 0 0 0 0.7595 1.2465 -0.6977 S 0 0 0 0 0 0 1.7030 -0.1927 -0.3734 C 0 0 0 0 0 0 9.9705 -2.9135 -5.4788 H 0 0 0 0 0 0 8.6738 -3.5013 -6.5144 H 0 0 0 0 0 0 8.6115 -1.8635 -5.8686 H 0 0 0 0 0 0 6.7796 -1.7407 -3.7738 H 0 0 0 0 0 0 7.8879 -5.0958 -0.2498 H 0 0 0 0 0 0 7.9012 -7.2493 0.9914 H 0 0 0 0 0 0 7.7211 -9.4007 -0.2440 H 0 0 0 0 0 0 7.5363 -9.4002 -2.7258 H 0 0 0 0 0 0 7.5120 -7.2467 -3.9729 H 0 0 0 0 0 0 5.8165 -4.4682 -1.2058 H 0 0 0 0 0 0 4.7599 -2.7697 0.7728 H 0 0 0 0 0 0 3.8421 -3.8494 -0.2464 H 0 0 0 0 0 0 1.5551 -2.9587 1.2175 H 0 0 0 0 0 0 -0.8824 -1.1745 1.4427 H 0 0 0 0 0 0 -1.4788 1.2605 0.4020 H 0 0 0 0 0 0 2.8996 -0.6278 -0.7258 N 0 3 0 0 0 0 3.6017 -0.1962 -1.3276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 2 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03855116 > 53.3773 > 9.60479e-05 > 1 > ZINC03855116-2133 $$$$ ZINC03855135 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.2434 -1.7452 -3.7739 C 0 0 0 0 0 0 -1.6291 -1.6120 -2.5038 O 0 0 0 0 0 0 -1.3403 -0.2640 -2.1768 C 0 0 0 0 0 0 -0.7251 -0.2275 -0.7704 C 0 0 0 0 0 0 -0.2941 1.1231 -0.3786 N 0 0 0 0 0 0 1.0299 1.5230 -0.5411 C 0 0 0 0 0 0 1.1838 2.8254 -0.7878 C 0 0 0 0 0 0 -0.3081 3.7221 -0.7317 S 0 0 0 0 0 0 -1.1893 2.2041 -0.2459 C 0 0 0 0 0 0 -2.4257 2.2180 0.1480 N 0 0 0 0 0 0 -3.0353 1.0956 0.7070 C 0 0 0 0 0 0 -4.1084 0.4782 0.0320 C 0 0 0 0 0 0 -4.7434 -0.6494 0.5876 C 0 0 0 0 0 0 -4.3209 -1.1549 1.8322 C 0 0 0 0 0 0 -3.2682 -0.5265 2.5247 C 0 0 0 0 0 0 -2.6317 0.5997 1.9678 C 0 0 0 0 0 0 2.1592 0.5745 -0.5609 C 0 0 0 0 0 0 3.1111 0.6224 -1.6030 C 0 0 0 0 0 0 4.1994 -0.2727 -1.6089 C 0 0 0 0 0 0 4.3536 -1.2035 -0.5647 C 0 0 0 0 0 0 3.4027 -1.2476 0.4796 C 0 0 0 0 0 0 2.3095 -0.3593 0.4874 C 0 0 0 0 0 0 3.5490 -2.2169 1.4929 N 0 0 0 0 0 0 4.6515 -2.9618 1.6164 C 0 0 0 0 0 0 4.7455 -3.8388 2.4697 O 0 0 0 0 0 0 5.8242 -2.6439 0.6685 C 0 0 0 0 0 0 5.4022 -2.0941 -0.5908 O 0 0 0 0 0 0 -1.5993 -1.3632 -4.5671 H 0 0 0 0 0 0 -2.4387 -2.7981 -3.9776 H 0 0 0 0 0 0 -3.1958 -1.2144 -3.8094 H 0 0 0 0 0 0 -2.2509 0.3351 -2.2165 H 0 0 0 0 0 0 -0.6399 0.1507 -2.9036 H 0 0 0 0 0 0 0.1133 -0.9197 -0.7660 H 0 0 0 0 0 0 -1.4186 -0.6489 -0.0471 H 0 0 0 0 0 0 2.1177 3.3312 -0.9820 H 0 0 0 0 0 0 -4.4417 0.8653 -0.9198 H 0 0 0 0 0 0 -5.5573 -1.1236 0.0593 H 0 0 0 0 0 0 -4.8103 -2.0184 2.2590 H 0 0 0 0 0 0 -2.9517 -0.9048 3.4856 H 0 0 0 0 0 0 -1.8307 1.0822 2.5086 H 0 0 0 0 0 0 3.0040 1.3338 -2.4093 H 0 0 0 0 0 0 4.9189 -0.2474 -2.4142 H 0 0 0 0 0 0 1.5822 -0.3898 1.2861 H 0 0 0 0 0 0 2.7960 -2.3773 2.1416 H 0 0 0 0 0 0 6.4947 -1.9394 1.1614 H 0 0 0 0 0 0 6.3948 -3.5540 0.4822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03855135 > 23.1516 > 9.11603e-05 > 1 > ZINC03855135-2134 $$$$ ZINC03855136 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.5889 -5.5107 1.5601 C 0 0 0 0 0 0 1.3080 -4.6342 0.4823 O 0 0 0 0 0 0 0.0801 -3.9461 0.6452 C 0 0 0 0 0 0 -0.1425 -3.0541 -0.5831 C 0 0 0 0 0 0 -1.3431 -2.2234 -0.4569 N 0 0 0 0 0 0 -1.3362 -0.9031 -0.0226 C 0 0 0 0 0 0 -2.5480 -0.3837 0.1854 C 0 0 0 0 0 0 -3.8505 -1.4749 -0.2109 S 0 0 0 0 0 0 -2.6202 -2.7579 -0.6526 C 0 0 0 0 0 0 -2.8275 -3.9652 -1.0701 N 0 0 0 0 0 0 -4.1540 -4.3657 -1.2119 C 0 0 0 0 0 0 -4.8224 -4.9993 -0.1424 C 0 0 0 0 0 0 -6.1606 -5.4141 -0.2881 C 0 0 0 0 0 0 -6.8344 -5.2063 -1.5071 C 0 0 0 0 0 0 -6.1668 -4.5885 -2.5823 C 0 0 0 0 0 0 -4.8287 -4.1738 -2.4368 C 0 0 0 0 0 0 -0.1008 -0.1777 0.3098 C 0 0 0 0 0 0 0.8246 0.1496 -0.7043 C 0 0 0 0 0 0 2.0071 0.8451 -0.3832 C 0 0 0 0 0 0 2.2595 1.2303 0.9468 C 0 0 0 0 0 0 1.3311 0.8996 1.9601 C 0 0 0 0 0 0 0.1502 0.1982 1.6459 C 0 0 0 0 0 0 1.6250 1.2524 3.2932 N 0 0 0 0 0 0 2.6424 2.0577 3.6125 C 0 0 0 0 0 0 2.9193 2.3137 4.7804 O 0 0 0 0 0 0 3.4299 2.6908 2.4491 C 0 0 0 0 0 0 3.4294 1.8837 1.2598 O 0 0 0 0 0 0 2.5418 -6.0109 1.3867 H 0 0 0 0 0 0 1.6614 -4.9675 2.5033 H 0 0 0 0 0 0 0.8198 -6.2784 1.6559 H 0 0 0 0 0 0 0.1158 -3.3363 1.5495 H 0 0 0 0 0 0 -0.7398 -4.6577 0.7564 H 0 0 0 0 0 0 -0.2249 -3.6784 -1.4740 H 0 0 0 0 0 0 0.7417 -2.4414 -0.7434 H 0 0 0 0 0 0 -2.7586 0.6073 0.5587 H 0 0 0 0 0 0 -4.3083 -5.1675 0.7926 H 0 0 0 0 0 0 -6.6679 -5.8955 0.5350 H 0 0 0 0 0 0 -7.8600 -5.5267 -1.6197 H 0 0 0 0 0 0 -6.6788 -4.4357 -3.5210 H 0 0 0 0 0 0 -4.3193 -3.7065 -3.2670 H 0 0 0 0 0 0 0.6319 -0.1383 -1.7282 H 0 0 0 0 0 0 2.7224 1.0851 -1.1563 H 0 0 0 0 0 0 -0.5574 -0.0617 2.4198 H 0 0 0 0 0 0 1.0686 0.8768 4.0432 H 0 0 0 0 0 0 4.4611 2.8592 2.7603 H 0 0 0 0 0 0 2.9994 3.6663 2.2214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03855136 > 17.2555 > 0.000116674 > 1 > ZINC03855136-2135 $$$$ ZINC03855155 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.0868 -1.8819 1.2446 C 0 0 0 0 0 0 3.8004 -0.5973 0.5282 C 0 0 0 0 0 0 4.6766 0.1727 -0.2941 C 0 0 0 0 0 0 5.9875 0.2560 -0.8439 C 0 0 0 0 0 0 6.1449 1.3788 -1.6312 C 0 0 0 0 0 0 4.6628 2.3398 -1.7212 S 0 0 0 0 0 0 3.8875 1.2054 -0.6637 C 0 0 0 0 0 0 2.6286 1.0692 -0.1021 N 0 0 0 0 0 0 2.5861 -0.0739 0.6387 N 0 0 0 0 0 0 1.4840 1.8967 -0.2203 C 0 0 0 0 0 0 0.1915 1.3263 -0.1733 C 0 0 0 0 0 0 -0.9523 2.1406 -0.2914 C 0 0 0 0 0 0 -0.8124 3.5313 -0.4520 C 0 0 0 0 0 0 0.4704 4.1084 -0.4911 C 0 0 0 0 0 0 1.6155 3.2953 -0.3738 C 0 0 0 0 0 0 -1.9098 4.3144 -0.5657 F 0 0 0 0 0 0 7.3284 1.8213 -2.3973 C 0 0 0 0 0 0 8.2418 1.0274 -2.6050 O 0 0 0 0 0 0 7.3603 3.1124 -2.7682 N 0 0 0 0 0 0 8.3617 3.8004 -3.5084 C 0 0 0 0 0 0 9.3446 3.1651 -4.3019 C 0 0 0 0 0 0 10.2666 3.9633 -4.9994 C 0 0 0 0 0 0 10.1824 5.3591 -4.8898 C 0 0 0 0 0 0 9.2408 5.9745 -4.1414 N 0 0 0 0 0 0 8.3604 5.2074 -3.4742 C 0 0 0 0 0 0 11.0922 6.1309 -5.5782 O 0 0 0 0 0 0 10.9993 7.5454 -5.4530 C 0 0 0 0 0 0 3.4302 -2.6785 0.8948 H 0 0 0 0 0 0 5.1157 -2.2030 1.0834 H 0 0 0 0 0 0 3.9361 -1.7720 2.3185 H 0 0 0 0 0 0 6.7548 -0.4828 -0.6633 H 0 0 0 0 0 0 0.0771 0.2591 -0.0480 H 0 0 0 0 0 0 -1.9380 1.7010 -0.2571 H 0 0 0 0 0 0 0.5704 5.1775 -0.6059 H 0 0 0 0 0 0 2.5902 3.7571 -0.3863 H 0 0 0 0 0 0 6.5882 3.6732 -2.4439 H 0 0 0 0 0 0 9.4051 2.0929 -4.4047 H 0 0 0 0 0 0 11.0303 3.5109 -5.6137 H 0 0 0 0 0 0 7.6242 5.7399 -2.8898 H 0 0 0 0 0 0 11.1330 7.8625 -4.4177 H 0 0 0 0 0 0 11.7828 8.0142 -6.0476 H 0 0 0 0 0 0 10.0396 7.9146 -5.8175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03855155 > -35.6838 > 9.80519e-05 > 1 > ZINC03855155-2136 $$$$ ZINC03855160 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 5.1598 2.3693 1.5149 C 0 0 0 0 0 0 5.4750 1.7856 0.2731 C 0 0 0 0 0 0 4.4597 1.2037 -0.5110 C 0 0 0 0 0 0 3.1222 1.2018 -0.0593 C 0 0 0 0 0 0 2.8132 1.7885 1.1881 C 0 0 0 0 0 0 3.8283 2.3703 1.9722 C 0 0 0 0 0 0 2.0308 0.5701 -0.9143 C 0 0 2 0 0 0 2.4905 0.2470 -1.8499 H 0 0 0 0 0 0 0.9315 1.5809 -1.2865 C 0 0 0 0 0 0 -0.0940 0.9595 -2.2488 C 0 0 0 0 0 0 -0.5679 -0.4080 -1.7845 C 0 0 0 0 0 0 0.1238 -1.1322 -0.8803 C 0 0 0 0 0 0 1.4289 -0.6834 -0.2447 C 0 0 0 0 0 0 -1.7650 -0.8083 -2.3543 N 0 0 0 0 0 0 -2.4079 -1.9910 -2.0094 N 0 0 0 0 0 0 -3.6714 -2.2327 -2.3745 C 0 0 0 0 0 0 -4.3109 -1.4440 -3.0731 O 0 0 0 0 0 0 -4.2987 -3.5556 -1.9109 C 0 0 0 0 0 0 -3.9045 -3.9316 -0.5012 C 0 0 0 0 0 0 -4.6854 -3.8944 0.6285 C 0 0 0 0 0 0 -3.8747 -4.3445 1.6571 N 0 0 0 0 0 0 -4.0004 -4.5497 2.9978 C 0 0 0 0 0 0 -2.8690 -5.0249 3.6077 C 0 0 0 0 0 0 -1.6305 -5.1981 2.3774 S 0 0 0 0 0 0 -2.6578 -4.6283 1.0660 C 0 0 0 0 0 0 -2.6190 -4.4040 -0.2186 N 0 0 0 0 0 0 5.9386 2.8156 2.1160 H 0 0 0 0 0 0 6.4962 1.7837 -0.0790 H 0 0 0 0 0 0 4.7148 0.7586 -1.4618 H 0 0 0 0 0 0 1.7953 1.7932 1.5494 H 0 0 0 0 0 0 3.5845 2.8172 2.9249 H 0 0 0 0 0 0 1.3740 2.4656 -1.7459 H 0 0 0 0 0 0 0.4187 1.9232 -0.3871 H 0 0 0 0 0 0 0.3652 0.8365 -3.2306 H 0 0 0 0 0 0 -0.9411 1.6344 -2.3790 H 0 0 0 0 0 0 -0.2418 -2.0909 -0.5433 H 0 0 0 0 0 0 1.2120 -0.4883 0.8056 H 0 0 0 0 0 0 2.1494 -1.5014 -0.2680 H 0 0 0 0 0 0 -2.2878 -0.2041 -2.9801 H 0 0 0 0 0 0 -1.9019 -2.6428 -1.4204 H 0 0 0 0 0 0 -5.3824 -3.4713 -1.9952 H 0 0 0 0 0 0 -3.9986 -4.3355 -2.6109 H 0 0 0 0 0 0 -5.7090 -3.5976 0.7989 H 0 0 0 0 0 0 -4.9416 -4.3349 3.4815 H 0 0 0 0 0 0 -2.6742 -5.2763 4.6415 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 26 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03855160 > 7_R_4_13_9_8 > 19.0978 > 0.000123001 > 1 > 7_R_4_13_9_8 > 7_R_4_13_9_8 > ZINC03855160-2137 $$$$ ZINC03855160 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 6.1987 3.3006 -1.5929 C 0 0 0 0 0 0 5.2102 3.4735 -2.5802 C 0 0 0 0 0 0 3.9428 2.8799 -2.4214 C 0 0 0 0 0 0 3.6546 2.1095 -1.2738 C 0 0 0 0 0 0 4.6517 1.9396 -0.2873 C 0 0 0 0 0 0 5.9189 2.5332 -0.4464 C 0 0 0 0 0 0 2.2812 1.4713 -1.1114 C 0 0 2 0 0 0 1.6662 1.7974 -1.9521 H 0 0 0 0 0 0 1.5712 1.9461 0.1684 C 0 0 0 0 0 0 0.1422 1.3857 0.2525 C 0 0 0 0 0 0 0.0881 -0.1076 -0.0273 C 0 0 0 0 0 0 1.0907 -0.7480 -0.6637 C 0 0 0 0 0 0 2.3540 -0.0692 -1.1664 C 0 0 0 0 0 0 -1.0638 -0.7179 0.4414 N 0 0 0 0 0 0 -1.3175 -2.0789 0.3048 N 0 0 0 0 0 0 -2.4729 -2.6001 0.7346 C 0 0 0 0 0 0 -3.3440 -1.8993 1.2607 O 0 0 0 0 0 0 -2.6686 -4.1189 0.5501 C 0 0 0 0 0 0 -4.0848 -4.6163 0.7794 C 0 0 0 0 0 0 -4.5051 -5.9188 0.4999 C 0 0 0 0 0 0 -5.8646 -6.0280 0.8375 N 0 0 0 0 0 0 -6.8884 -6.9309 0.8423 C 0 0 0 0 0 0 -8.0812 -6.4306 1.3194 C 0 0 0 0 0 0 -7.8493 -4.7436 1.7686 S 0 0 0 0 0 0 -6.1634 -4.7858 1.2970 C 0 0 0 0 0 0 7.1706 3.7568 -1.7148 H 0 0 0 0 0 0 5.4244 4.0628 -3.4601 H 0 0 0 0 0 0 3.1944 3.0219 -3.1874 H 0 0 0 0 0 0 4.4505 1.3526 0.5966 H 0 0 0 0 0 0 6.6771 2.4005 0.3118 H 0 0 0 0 0 0 1.5391 3.0361 0.1968 H 0 0 0 0 0 0 2.1347 1.6317 1.0474 H 0 0 0 0 0 0 -0.4806 1.8881 -0.4891 H 0 0 0 0 0 0 -0.2875 1.6107 1.2297 H 0 0 0 0 0 0 1.0508 -1.8111 -0.8395 H 0 0 0 0 0 0 3.1728 -0.4327 -0.5450 H 0 0 0 0 0 0 2.5688 -0.3942 -2.1849 H 0 0 0 0 0 0 -1.7832 -0.1779 0.9131 H 0 0 0 0 0 0 -0.5766 -2.6177 -0.1194 H 0 0 0 0 0 0 -2.3446 -4.3803 -0.4581 H 0 0 0 0 0 0 -1.9840 -4.6238 1.2326 H 0 0 0 0 0 0 -3.9640 -6.7669 0.0964 H 0 0 0 0 0 0 -6.7272 -7.9445 0.4905 H 0 0 0 0 0 0 -9.0486 -6.9053 1.4388 H 0 0 0 0 0 0 -5.1696 -3.9151 1.2912 N 0 3 0 0 0 0 -5.1558 -2.9359 1.5777 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 2 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03855160 > 7_R_4_13_9_8 > 52.2448 > 0.000131414 > 1 > 7_R_4_13_9_8 > 7_R_4_13_9_8 > ZINC03855160-2138 $$$$ ZINC03855188 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.3242 0.7761 -9.8189 C 0 0 0 0 0 0 0.5298 0.4226 -8.6396 C 0 0 0 0 0 0 0.3357 0.7713 -7.2693 C 0 0 0 0 0 0 -0.5047 1.4584 -6.3476 C 0 0 0 0 0 0 -0.0423 1.3512 -5.0516 C 0 0 0 0 0 0 1.4538 0.4134 -4.9552 S 0 0 0 0 0 0 1.4004 0.1906 -6.6736 C 0 0 0 0 0 0 2.1801 -0.4590 -7.6163 N 0 0 0 0 0 0 1.6132 -0.3145 -8.8477 N 0 0 0 0 0 0 3.3745 -1.2037 -7.4500 C 0 0 0 0 0 0 4.3073 -0.8589 -6.4464 C 0 0 0 0 0 0 5.4903 -1.6073 -6.2859 C 0 0 0 0 0 0 5.7514 -2.7037 -7.1299 C 0 0 0 0 0 0 4.8312 -3.0482 -8.1384 C 0 0 0 0 0 0 3.6489 -2.2993 -8.2991 C 0 0 0 0 0 0 -0.6048 1.9209 -3.8104 C 0 0 0 0 0 0 -1.4652 2.7957 -3.8667 O 0 0 0 0 0 0 -0.1738 1.4167 -2.6472 N 0 0 0 0 0 0 -0.6550 1.8619 -1.3472 C 0 0 0 0 0 0 0.0413 1.0962 -0.2140 C 0 0 0 0 0 0 -0.4388 1.5435 1.1749 C 0 0 0 0 0 0 0.2341 0.8123 2.2297 N 0 0 0 0 0 0 -0.0082 -0.4976 2.6251 C 0 0 0 0 0 0 0.8632 -0.7665 3.6560 C 0 0 0 0 0 0 1.6436 0.3584 3.9087 N 0 0 0 0 0 0 1.2145 1.2544 3.0304 C 0 0 0 0 0 0 0.2492 1.3269 -10.5645 H 0 0 0 0 0 0 -0.7199 -0.1201 -10.2966 H 0 0 0 0 0 0 -1.1691 1.3973 -9.5224 H 0 0 0 0 0 0 -1.3969 1.9919 -6.6414 H 0 0 0 0 0 0 4.1319 -0.0099 -5.8042 H 0 0 0 0 0 0 6.2010 -1.3362 -5.5187 H 0 0 0 0 0 0 6.6598 -3.2765 -7.0086 H 0 0 0 0 0 0 5.0312 -3.8849 -8.7919 H 0 0 0 0 0 0 2.9470 -2.5667 -9.0761 H 0 0 0 0 0 0 0.5183 0.6848 -2.6786 H 0 0 0 0 0 0 -1.7358 1.7157 -1.2959 H 0 0 0 0 0 0 -0.4756 2.9342 -1.2470 H 0 0 0 0 0 0 -0.1387 0.0265 -0.3310 H 0 0 0 0 0 0 1.1208 1.2392 -0.2838 H 0 0 0 0 0 0 -0.2589 2.6104 1.3168 H 0 0 0 0 0 0 -1.5132 1.3871 1.2797 H 0 0 0 0 0 0 -0.7582 -1.1187 2.1581 H 0 0 0 0 0 0 0.9876 -1.6733 4.2309 H 0 0 0 0 0 0 1.6261 2.2516 2.9670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 26 45 1 0 0 0 M END > ZINC03855188 > 8.36681 > 8.90676e-05 > 1 > ZINC03855188-2139 $$$$ ZINC03855188 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.0059 2.7409 -8.8221 C 0 0 0 0 0 0 1.4271 1.5541 -8.0097 C 0 0 0 0 0 0 1.0815 1.2317 -6.6626 C 0 0 0 0 0 0 0.3486 1.6469 -5.5143 C 0 0 0 0 0 0 0.4674 0.7457 -4.4756 C 0 0 0 0 0 0 1.5076 -0.6208 -4.8963 S 0 0 0 0 0 0 1.7409 0.0679 -6.4698 C 0 0 0 0 0 0 2.4348 -0.2843 -7.6154 N 0 0 0 0 0 0 2.2194 0.6555 -8.5783 N 0 0 0 0 0 0 3.2457 -1.4172 -7.8754 C 0 0 0 0 0 0 4.0146 -2.0070 -6.8472 C 0 0 0 0 0 0 4.8155 -3.1352 -7.1147 C 0 0 0 0 0 0 4.8559 -3.6797 -8.4126 C 0 0 0 0 0 0 4.0994 -3.0924 -9.4445 C 0 0 0 0 0 0 3.2997 -1.9639 -9.1772 C 0 0 0 0 0 0 -0.1107 0.8007 -3.1185 C 0 0 0 0 0 0 -0.5317 1.8635 -2.6626 O 0 0 0 0 0 0 -0.1941 -0.3485 -2.4309 N 0 0 0 0 0 0 -0.8402 -0.4813 -1.1299 C 0 0 0 0 0 0 -0.0152 0.1806 -0.0089 C 0 0 0 0 0 0 -0.8043 0.3297 1.3011 C 0 0 0 0 0 0 -0.1470 1.2589 2.2264 N 0 0 0 0 0 0 0.5268 0.9569 3.3835 C 0 0 0 0 0 0 0.9643 2.1493 3.9048 C 0 0 0 0 0 0 -0.1398 2.5852 2.0239 C 0 0 0 0 0 0 1.8723 3.3098 -9.1599 H 0 0 0 0 0 0 0.4469 2.4305 -9.7049 H 0 0 0 0 0 0 0.3710 3.4115 -8.2439 H 0 0 0 0 0 0 -0.2304 2.5583 -5.4812 H 0 0 0 0 0 0 4.0110 -1.5897 -5.8527 H 0 0 0 0 0 0 5.4058 -3.5797 -6.3266 H 0 0 0 0 0 0 5.4724 -4.5430 -8.6198 H 0 0 0 0 0 0 4.1338 -3.5034 -10.4432 H 0 0 0 0 0 0 2.7238 -1.5157 -9.9744 H 0 0 0 0 0 0 0.1364 -1.1864 -2.8879 H 0 0 0 0 0 0 -0.9956 -1.5394 -0.9153 H 0 0 0 0 0 0 -1.8328 -0.0300 -1.1933 H 0 0 0 0 0 0 0.9005 -0.3865 0.1644 H 0 0 0 0 0 0 0.3066 1.1686 -0.3380 H 0 0 0 0 0 0 -1.8063 0.7170 1.1063 H 0 0 0 0 0 0 -0.9267 -0.6358 1.7946 H 0 0 0 0 0 0 0.6461 -0.0584 3.7444 H 0 0 0 0 0 0 1.5338 2.3633 4.8021 H 0 0 0 0 0 0 -0.5869 3.1057 1.1897 H 0 0 0 0 0 0 0.5384 3.1290 3.0434 N 0 3 0 0 0 0 0.7137 4.1232 3.1570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 45 1 0 0 0 25 44 1 0 0 0 25 45 2 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03855188 > 38.8775 > 7.4695e-05 > 1 > ZINC03855188-2140 $$$$ ZINC03855192 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.9578 0.5617 0.0271 C 0 0 0 0 0 0 -3.9508 -0.5869 0.1320 C 0 0 0 0 0 0 -2.6356 -0.0623 0.0598 O 0 0 0 0 0 0 -1.5856 -0.9003 0.1333 C 0 0 0 0 0 0 -1.6939 -2.1194 0.2582 O 0 0 0 0 0 0 -0.2717 -0.1941 0.0453 C 0 0 0 0 0 0 -0.1892 1.2107 -0.1350 C 0 0 0 0 0 0 1.0649 1.8494 -0.2232 C 0 0 0 0 0 0 2.2423 1.0888 -0.1264 C 0 0 0 0 0 0 2.1802 -0.3052 0.0610 C 0 0 0 0 0 0 0.9228 -0.9488 0.1404 C 0 0 0 0 0 0 3.4391 -0.9496 0.1308 N 0 0 0 0 0 0 3.7775 -2.1224 0.6693 C 0 0 0 0 0 0 2.9684 -2.9628 1.0546 O 0 0 0 0 0 0 5.2524 -2.4048 0.6858 C 0 0 0 0 0 0 5.7108 -3.7403 0.6279 C 0 0 0 0 0 0 7.0903 -4.0252 0.6522 C 0 0 0 0 0 0 8.0230 -2.9746 0.7416 C 0 0 0 0 0 0 7.5765 -1.6421 0.8144 C 0 0 0 0 0 0 6.1987 -1.3557 0.7935 C 0 0 0 0 0 0 8.8385 -0.2253 0.9398 Br 0 0 0 0 0 0 3.5147 1.6955 -0.2124 N 0 0 0 0 0 0 4.4495 1.7931 -1.2367 C 0 0 0 0 0 0 5.5233 2.4545 -0.6821 C 0 0 0 0 0 0 5.2495 2.7439 0.6562 N 0 0 0 0 0 0 4.0279 2.2845 0.8719 C 0 0 0 0 0 0 -4.8230 1.2775 0.8383 H 0 0 0 0 0 0 -4.8472 1.0962 -0.9166 H 0 0 0 0 0 0 -5.9798 0.1861 0.0800 H 0 0 0 0 0 0 -4.1099 -1.3021 -0.6767 H 0 0 0 0 0 0 -4.0859 -1.1211 1.0738 H 0 0 0 0 0 0 -1.0831 1.8134 -0.2128 H 0 0 0 0 0 0 1.1336 2.9171 -0.3674 H 0 0 0 0 0 0 0.8610 -2.0206 0.2691 H 0 0 0 0 0 0 4.1951 -0.3136 -0.1130 H 0 0 0 0 0 0 4.9983 -4.5520 0.5639 H 0 0 0 0 0 0 7.4322 -5.0490 0.6042 H 0 0 0 0 0 0 9.0819 -3.1870 0.7601 H 0 0 0 0 0 0 5.8903 -0.3212 0.8657 H 0 0 0 0 0 0 4.2990 1.4086 -2.2377 H 0 0 0 0 0 0 6.4652 2.7357 -1.1324 H 0 0 0 0 0 0 3.5303 2.3562 1.8303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 26 42 1 0 0 0 M END > ZINC03855192 > -15.1987 > 0.000137526 > 1 > ZINC03855192-2141 $$$$ ZINC03855192 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.8659 0.2350 -0.3046 C 0 0 0 0 0 0 -3.7712 -0.8264 -0.4433 C 0 0 0 0 0 0 -2.5040 -0.2189 -0.2504 O 0 0 0 0 0 0 -1.3923 -0.9717 -0.3277 C 0 0 0 0 0 0 -1.3966 -2.1797 -0.5631 O 0 0 0 0 0 0 -0.1404 -0.1904 -0.1001 C 0 0 0 0 0 0 -0.1592 1.2015 0.1469 C 0 0 0 0 0 0 1.0434 1.9053 0.3453 C 0 0 0 0 0 0 2.2827 1.2329 0.3111 C 0 0 0 0 0 0 2.3125 -0.1742 0.0909 C 0 0 0 0 0 0 1.1015 -0.8620 -0.1322 C 0 0 0 0 0 0 3.5015 -0.9497 0.0286 N 0 0 0 0 0 0 4.4603 -1.0234 0.9642 C 0 0 0 0 0 0 4.4682 -0.3400 1.9874 O 0 0 0 0 0 0 5.5364 -2.0333 0.7046 C 0 0 0 0 0 0 6.1311 -2.7211 1.7859 C 0 0 0 0 0 0 7.1586 -3.6581 1.5570 C 0 0 0 0 0 0 7.6075 -3.9043 0.2453 C 0 0 0 0 0 0 7.0320 -3.2102 -0.8348 C 0 0 0 0 0 0 6.0031 -2.2773 -0.6082 C 0 0 0 0 0 0 7.6442 -3.5186 -2.6075 Br 0 0 0 0 0 0 3.4515 2.0119 0.4609 N 0 0 0 0 0 0 4.2692 2.4288 -0.5621 C 0 0 0 0 0 0 5.2898 3.1487 0.0073 C 0 0 0 0 0 0 3.9304 2.4712 1.6268 C 0 0 0 0 0 0 -4.8475 0.6926 0.6847 H 0 0 0 0 0 0 -4.7440 1.0256 -1.0452 H 0 0 0 0 0 0 -5.8524 -0.2064 -0.4486 H 0 0 0 0 0 0 -3.8161 -1.2859 -1.4320 H 0 0 0 0 0 0 -3.9194 -1.6179 0.2931 H 0 0 0 0 0 0 -1.0951 1.7437 0.1756 H 0 0 0 0 0 0 1.0034 2.9729 0.5096 H 0 0 0 0 0 0 1.1145 -1.9289 -0.3147 H 0 0 0 0 0 0 3.5258 -1.6915 -0.6561 H 0 0 0 0 0 0 5.7965 -2.5347 2.7979 H 0 0 0 0 0 0 7.6051 -4.1874 2.3873 H 0 0 0 0 0 0 8.3966 -4.6207 0.0658 H 0 0 0 0 0 0 5.5930 -1.7499 -1.4565 H 0 0 0 0 0 0 4.0695 2.1821 -1.5982 H 0 0 0 0 0 0 6.1455 3.6419 -0.4393 H 0 0 0 0 0 0 3.5103 2.2718 2.6005 H 0 0 0 0 0 0 5.0536 3.1486 1.3571 N 0 3 0 0 0 0 5.6528 3.5740 2.0578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 22 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 42 1 0 0 0 25 41 1 0 0 0 25 42 2 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03855192 > 33.0523 > 5.89688e-05 > 1 > ZINC03855192-2142 $$$$ ZINC03855699 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.1343 5.8920 -1.0130 C 0 0 0 0 0 0 1.6859 5.6541 0.3003 C 0 0 0 0 0 0 1.3690 4.3452 0.7114 C 0 0 0 0 0 0 1.4904 3.2655 -0.1952 C 0 0 0 0 0 0 1.9555 3.5099 -1.5075 C 0 0 0 0 0 0 2.2727 4.8199 -1.9150 C 0 0 0 0 0 0 1.1717 1.9315 0.2077 N 0 0 0 0 0 0 2.2720 1.0059 0.1362 C 0 0 0 0 0 0 3.5836 1.4250 0.4757 C 0 0 0 0 0 0 4.6704 0.5336 0.3914 C 0 0 0 0 0 0 4.4653 -0.7908 -0.0356 C 0 0 0 0 0 0 3.1713 -1.2222 -0.3792 C 0 0 0 0 0 0 2.0838 -0.3314 -0.2963 C 0 0 0 0 0 0 -0.0796 1.5779 0.6141 C 0 0 0 0 0 0 -0.3166 0.5281 1.2165 O 0 0 0 0 0 0 -1.2367 2.5635 0.3946 C 0 0 0 0 0 0 -2.8829 1.7909 0.3760 S 0 0 0 0 0 0 -3.9175 3.2597 0.1741 C 0 0 0 0 0 0 -5.2714 2.9012 0.1409 N 0 0 0 0 0 0 -5.5249 1.9312 0.2304 H 0 0 0 0 0 0 -6.2858 3.7813 -0.0030 C 0 0 0 0 0 0 -7.4556 3.4064 -0.0262 O 0 0 0 0 0 0 -5.8434 5.1684 -0.1228 C 0 0 0 0 0 0 -4.5431 5.4693 -0.0854 C 0 0 0 0 0 0 -3.5494 4.5006 0.0659 N 0 0 0 0 0 0 -4.2922 6.9448 -0.2259 C 0 0 0 0 0 0 -5.7152 7.5447 -0.3777 C 0 0 0 0 0 0 -6.7267 6.3715 -0.2949 C 0 0 0 0 0 0 2.3789 6.8969 -1.3268 H 0 0 0 0 0 0 1.5894 6.4771 0.9941 H 0 0 0 0 0 0 1.0412 4.1761 1.7275 H 0 0 0 0 0 0 2.0702 2.6921 -2.2055 H 0 0 0 0 0 0 2.6250 5.0021 -2.9203 H 0 0 0 0 0 0 3.7697 2.4356 0.8107 H 0 0 0 0 0 0 5.6632 0.8672 0.6569 H 0 0 0 0 0 0 5.2989 -1.4755 -0.0980 H 0 0 0 0 0 0 3.0102 -2.2394 -0.7058 H 0 0 0 0 0 0 1.1018 -0.6908 -0.5695 H 0 0 0 0 0 0 -1.2160 3.3088 1.1892 H 0 0 0 0 0 0 -1.1105 3.0888 -0.5526 H 0 0 0 0 0 0 -3.7829 7.3275 0.6592 H 0 0 0 0 0 0 -3.6713 7.1438 -1.1001 H 0 0 0 0 0 0 -5.9103 8.2774 0.4064 H 0 0 0 0 0 0 -5.8107 8.0642 -1.3320 H 0 0 0 0 0 0 -7.3228 6.2765 -1.2032 H 0 0 0 0 0 0 -7.4003 6.4683 0.5572 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 25 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03855699 > 32.7004 > 4.53391e-05 > 1 > ZINC03855699-2143 $$$$ ZINC03855699 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.1289 1.2284 0.9326 C 0 0 0 0 0 0 1.1874 1.0499 1.8436 C 0 0 0 0 0 0 2.3596 0.3820 1.4405 C 0 0 0 0 0 0 2.4791 -0.1176 0.1231 C 0 0 0 0 0 0 1.4168 0.0786 -0.7912 C 0 0 0 0 0 0 0.2449 0.7448 -0.3845 C 0 0 0 0 0 0 3.6764 -0.7920 -0.2758 N 0 0 0 0 0 0 4.8785 -0.0141 -0.1259 C 0 0 0 0 0 0 6.0843 -0.6041 0.3304 C 0 0 0 0 0 0 7.2498 0.1699 0.4904 C 0 0 0 0 0 0 7.2286 1.5464 0.2011 C 0 0 0 0 0 0 6.0396 2.1482 -0.2495 C 0 0 0 0 0 0 4.8738 1.3749 -0.4110 C 0 0 0 0 0 0 3.6719 -2.0673 -0.7561 C 0 0 0 0 0 0 4.6247 -2.5484 -1.3747 O 0 0 0 0 0 0 2.4004 -2.9134 -0.6157 C 0 0 0 0 0 0 2.7080 -4.7048 -0.5141 S 0 0 0 0 0 0 1.0508 -5.3398 -0.4537 C 0 0 0 0 0 0 0.9608 -6.6621 -0.3355 N 0 0 0 0 0 0 -0.2896 -7.1284 -0.2889 C 0 0 0 0 0 0 -1.4073 -6.3224 -0.3545 C 0 0 0 0 0 0 -1.1972 -4.9475 -0.4774 C 0 0 0 0 0 0 0.0499 -4.4586 -0.5252 N 0 0 0 0 0 0 -2.2489 -4.0915 -0.5514 O 0 0 0 0 0 0 -2.6837 -7.1149 -0.2822 C 0 0 0 0 0 0 -2.1906 -8.5582 0.0077 C 0 0 0 0 0 0 -0.6475 -8.5807 -0.1641 C 0 0 0 0 0 0 -0.7709 1.7399 1.2430 H 0 0 0 0 0 0 1.1009 1.4261 2.8528 H 0 0 0 0 0 0 3.1685 0.2522 2.1462 H 0 0 0 0 0 0 1.4953 -0.2755 -1.8095 H 0 0 0 0 0 0 -0.5658 0.8866 -1.0848 H 0 0 0 0 0 0 6.1283 -1.6593 0.5610 H 0 0 0 0 0 0 8.1619 -0.2964 0.8338 H 0 0 0 0 0 0 8.1239 2.1389 0.3224 H 0 0 0 0 0 0 6.0209 3.2047 -0.4742 H 0 0 0 0 0 0 3.9746 1.8605 -0.7628 H 0 0 0 0 0 0 1.8460 -2.6306 0.2791 H 0 0 0 0 0 0 1.7646 -2.7149 -1.4780 H 0 0 0 0 0 0 -3.0641 -4.5605 -0.5128 H 0 0 0 0 0 0 -3.3425 -6.7422 0.5035 H 0 0 0 0 0 0 -3.2053 -7.0583 -1.2387 H 0 0 0 0 0 0 -2.4243 -8.8031 1.0447 H 0 0 0 0 0 0 -2.6890 -9.3037 -0.6127 H 0 0 0 0 0 0 -0.1401 -9.0387 0.6853 H 0 0 0 0 0 0 -0.3511 -9.1041 -1.0733 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03855699 > -65.5075 > 0.000101394 > 1 > ZINC03855699-2144 $$$$ ZINC03855699 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.1289 1.2284 0.9326 C 0 0 0 0 0 0 1.1874 1.0499 1.8436 C 0 0 0 0 0 0 2.3596 0.3820 1.4405 C 0 0 0 0 0 0 2.4791 -0.1176 0.1231 C 0 0 0 0 0 0 1.4168 0.0786 -0.7912 C 0 0 0 0 0 0 0.2449 0.7448 -0.3845 C 0 0 0 0 0 0 3.6764 -0.7920 -0.2758 N 0 0 0 0 0 0 4.8785 -0.0141 -0.1259 C 0 0 0 0 0 0 6.0843 -0.6041 0.3304 C 0 0 0 0 0 0 7.2498 0.1699 0.4904 C 0 0 0 0 0 0 7.2286 1.5464 0.2011 C 0 0 0 0 0 0 6.0396 2.1482 -0.2495 C 0 0 0 0 0 0 4.8738 1.3749 -0.4110 C 0 0 0 0 0 0 3.6719 -2.0673 -0.7561 C 0 0 0 0 0 0 4.6247 -2.5484 -1.3747 O 0 0 0 0 0 0 2.4004 -2.9134 -0.6157 C 0 0 0 0 0 0 2.7080 -4.7048 -0.5141 S 0 0 0 0 0 0 1.0508 -5.3398 -0.4537 C 0 0 0 0 0 0 0.9608 -6.6621 -0.3355 N 0 0 0 0 0 0 -0.2896 -7.1284 -0.2889 C 0 0 0 0 0 0 -1.4073 -6.3224 -0.3545 C 0 0 0 0 0 0 -1.1972 -4.9475 -0.4774 C 0 0 0 0 0 0 0.0499 -4.4586 -0.5252 N 0 0 0 0 0 0 -2.2489 -4.0915 -0.5514 O 0 0 0 0 0 0 -2.6837 -7.1149 -0.2822 C 0 0 0 0 0 0 -2.1906 -8.5582 0.0077 C 0 0 0 0 0 0 -0.6475 -8.5807 -0.1641 C 0 0 0 0 0 0 -0.7709 1.7399 1.2430 H 0 0 0 0 0 0 1.1009 1.4261 2.8528 H 0 0 0 0 0 0 3.1685 0.2522 2.1462 H 0 0 0 0 0 0 1.4953 -0.2755 -1.8095 H 0 0 0 0 0 0 -0.5658 0.8866 -1.0848 H 0 0 0 0 0 0 6.1283 -1.6593 0.5610 H 0 0 0 0 0 0 8.1619 -0.2964 0.8338 H 0 0 0 0 0 0 8.1239 2.1389 0.3224 H 0 0 0 0 0 0 6.0209 3.2047 -0.4742 H 0 0 0 0 0 0 3.9746 1.8605 -0.7628 H 0 0 0 0 0 0 1.8460 -2.6306 0.2791 H 0 0 0 0 0 0 1.7646 -2.7149 -1.4780 H 0 0 0 0 0 0 -3.0641 -4.5605 -0.5128 H 0 0 0 0 0 0 -3.3425 -6.7422 0.5035 H 0 0 0 0 0 0 -3.2053 -7.0583 -1.2387 H 0 0 0 0 0 0 -2.4243 -8.8031 1.0447 H 0 0 0 0 0 0 -2.6890 -9.3037 -0.6127 H 0 0 0 0 0 0 -0.1401 -9.0387 0.6853 H 0 0 0 0 0 0 -0.3511 -9.1041 -1.0733 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03855699 > -65.5075 > 0.000101394 > 1 > ZINC03855699-2145 $$$$ ZINC03855943 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 4.7630 9.3390 -2.5950 C 0 0 0 0 0 0 3.7780 8.8619 -3.4794 C 0 0 0 0 0 0 3.2408 7.5708 -3.3089 C 0 0 0 0 0 0 3.6800 6.7383 -2.2536 C 0 0 0 0 0 0 4.6736 7.2285 -1.3742 C 0 0 0 0 0 0 5.2105 8.5201 -1.5419 C 0 0 0 0 0 0 3.1636 5.4969 -2.0912 N 0 0 0 0 0 0 3.9348 4.3881 -1.5189 C 0 0 0 0 0 0 3.6013 3.0371 -2.1829 C 0 0 0 0 0 0 2.1655 2.7640 -2.1631 N 0 0 0 0 0 0 1.4892 3.8309 -2.8991 C 0 0 0 0 0 0 1.7343 5.2043 -2.2459 C 0 0 0 0 0 0 1.5544 1.7485 -1.4317 C 0 0 0 0 0 0 2.2204 0.8509 -0.7025 N 0 0 0 0 0 0 1.3701 -0.0499 -0.0572 C 0 0 0 0 0 0 0.0373 0.1657 -0.3076 C 0 0 0 0 0 0 -0.1932 1.5237 -1.3826 S 0 0 0 0 0 0 -1.0542 -0.6081 0.2096 C 0 0 0 0 0 0 -2.2898 -0.2964 0.6618 C 0 0 0 0 0 0 -3.3292 -1.2335 1.0795 C 0 0 0 0 0 0 -3.3612 -2.6398 1.1227 C 0 0 0 0 0 0 -4.5442 -3.2620 1.5848 C 0 0 0 0 0 0 -5.6594 -2.4866 1.9908 C 0 0 0 0 0 0 -5.6112 -1.0749 1.9422 C 0 0 0 0 0 0 -4.4236 -0.4853 1.4784 C 0 0 0 0 0 0 -4.1067 0.8657 1.3365 N 0 0 0 0 0 0 -2.8571 1.0406 0.8826 C 0 0 0 0 0 0 -2.3384 2.1448 0.7497 O 0 0 0 0 0 0 5.1751 10.3295 -2.7248 H 0 0 0 0 0 0 3.4356 9.4835 -4.2935 H 0 0 0 0 0 0 2.5028 7.2208 -4.0140 H 0 0 0 0 0 0 5.0226 6.6256 -0.5497 H 0 0 0 0 0 0 5.9643 8.8818 -0.8583 H 0 0 0 0 0 0 3.7277 4.3329 -0.4492 H 0 0 0 0 0 0 5.0045 4.5728 -1.6252 H 0 0 0 0 0 0 4.1502 2.2394 -1.6814 H 0 0 0 0 0 0 3.9496 3.0369 -3.2165 H 0 0 0 0 0 0 1.8519 3.8411 -3.9279 H 0 0 0 0 0 0 0.4175 3.6456 -2.9622 H 0 0 0 0 0 0 1.2790 5.2168 -1.2544 H 0 0 0 0 0 0 1.2189 5.9752 -2.8170 H 0 0 0 0 0 0 1.8033 -0.8180 0.5666 H 0 0 0 0 0 0 -0.8528 -1.6668 0.1527 H 0 0 0 0 0 0 -2.5116 -3.2298 0.8123 H 0 0 0 0 0 0 -4.5983 -4.3405 1.6285 H 0 0 0 0 0 0 -6.5548 -2.9795 2.3413 H 0 0 0 0 0 0 -6.4566 -0.4777 2.2515 H 0 0 0 0 0 0 -4.7251 1.6191 1.5884 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 M END > ZINC03855943 > 43 > 0.000106665 > 1 > ZINC03855943-2146 $$$$ ZINC03855944 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -8.4612 6.8861 -1.7168 C 0 0 0 0 0 0 -7.8612 7.0676 -0.4570 C 0 0 0 0 0 0 -6.7928 6.2409 -0.0575 C 0 0 0 0 0 0 -6.3093 5.2215 -0.9099 C 0 0 0 0 0 0 -6.9242 5.0469 -2.1718 C 0 0 0 0 0 0 -7.9913 5.8740 -2.5738 C 0 0 0 0 0 0 -5.2824 4.4266 -0.5247 N 0 0 0 0 0 0 -5.1503 3.0360 -0.9723 C 0 0 0 0 0 0 -4.5719 2.1186 0.1235 C 0 0 0 0 0 0 -3.3135 2.6378 0.6563 N 0 0 0 0 0 0 -3.5745 3.9549 1.2348 C 0 0 0 0 0 0 -4.0993 4.9408 0.1737 C 0 0 0 0 0 0 -2.0704 2.0285 0.5066 C 0 0 0 0 0 0 -1.8862 0.8463 -0.0846 N 0 0 0 0 0 0 -0.5429 0.4658 -0.1115 C 0 0 0 0 0 0 0.2996 1.3733 0.4821 C 0 0 0 0 0 0 -0.5708 2.7601 1.0786 S 0 0 0 0 0 0 1.7175 1.3049 0.6531 C 0 0 0 0 0 0 2.5388 0.2717 0.9380 C 0 0 0 0 0 0 2.2749 -1.1208 1.3171 C 0 0 0 0 0 0 1.0921 -1.8338 1.5961 C 0 0 0 0 0 0 1.2001 -3.1979 1.9519 C 0 0 0 0 0 0 2.4667 -3.8254 2.0410 C 0 0 0 0 0 0 3.6485 -3.0941 1.7899 C 0 0 0 0 0 0 3.5102 -1.7417 1.4363 C 0 0 0 0 0 0 4.5096 -0.8001 1.1874 N 0 0 0 0 0 0 3.9958 0.4067 0.9172 C 0 0 0 0 0 0 4.6675 1.4099 0.6909 O 0 0 0 0 0 0 -9.2805 7.5202 -2.0241 H 0 0 0 0 0 0 -8.2226 7.8383 0.2076 H 0 0 0 0 0 0 -6.3658 6.3867 0.9227 H 0 0 0 0 0 0 -6.5728 4.2874 -2.8535 H 0 0 0 0 0 0 -8.4464 5.7316 -3.5429 H 0 0 0 0 0 0 -4.5050 3.0108 -1.8515 H 0 0 0 0 0 0 -6.1195 2.6412 -1.2799 H 0 0 0 0 0 0 -4.4336 1.1144 -0.2785 H 0 0 0 0 0 0 -5.2896 2.0185 0.9388 H 0 0 0 0 0 0 -4.3066 3.8533 2.0373 H 0 0 0 0 0 0 -2.6783 4.3642 1.6996 H 0 0 0 0 0 0 -3.3210 5.1171 -0.5701 H 0 0 0 0 0 0 -4.2878 5.9075 0.6385 H 0 0 0 0 0 0 -0.2744 -0.4693 -0.5812 H 0 0 0 0 0 0 2.2089 2.2401 0.4184 H 0 0 0 0 0 0 0.1229 -1.3631 1.5687 H 0 0 0 0 0 0 0.3056 -3.7648 2.1679 H 0 0 0 0 0 0 2.5300 -4.8678 2.3187 H 0 0 0 0 0 0 4.6194 -3.5598 1.8772 H 0 0 0 0 0 0 5.4955 -0.9978 1.2370 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 M END > ZINC03855944 > 39.8121 > 7.47937e-05 > 1 > ZINC03855944-2147 $$$$ ZINC03856100 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 6.2260 11.5312 -1.3697 C 0 0 0 0 0 0 5.0304 10.6609 -1.0423 C 0 0 0 0 0 0 5.1913 9.2716 -0.8724 C 0 0 0 0 0 0 4.0816 8.4591 -0.5700 C 0 0 0 0 0 0 2.7926 9.0300 -0.4387 C 0 0 0 0 0 0 2.6404 10.4228 -0.6063 C 0 0 0 0 0 0 3.7505 11.2343 -0.9089 C 0 0 0 0 0 0 1.6240 8.2845 -0.1315 N 0 0 0 0 0 0 1.4089 6.9628 -0.0779 C 0 0 0 0 0 0 2.2529 6.0937 -0.2994 O 0 0 0 0 0 0 -0.0265 6.6717 0.2436 C 0 0 0 0 0 0 -0.6469 5.4367 0.3818 C 0 0 0 0 0 0 -1.9568 5.7216 0.7292 N 0 0 0 0 0 0 -2.6726 5.0448 0.9441 H 0 0 0 0 0 0 -2.0968 7.0474 0.7373 C 0 0 0 0 0 0 -0.9723 7.6915 0.4570 N 0 0 0 0 0 0 -0.2340 4.1278 0.3436 N 0 0 0 0 0 0 0.0870 3.6013 -0.8035 C 0 0 0 0 0 0 -0.0744 4.0697 -2.1336 N 0 0 0 0 0 0 0.4764 3.1858 -3.0681 C 0 0 0 0 0 0 0.9984 2.0641 -2.5777 C 0 0 0 0 0 0 0.8712 1.9548 -0.8522 S 0 0 0 0 0 0 0.4336 3.4869 -4.5618 C 0 0 0 0 0 0 -0.6826 5.1957 -2.5782 C 0 0 0 0 0 0 -2.0921 5.2864 -2.5838 C 0 0 0 0 0 0 -2.7281 6.4546 -3.0474 C 0 0 0 0 0 0 -1.9589 7.5386 -3.5127 C 0 0 0 0 0 0 -0.5536 7.4520 -3.5199 C 0 0 0 0 0 0 0.0816 6.2828 -3.0595 C 0 0 0 0 0 0 6.3623 11.5919 -2.4496 H 0 0 0 0 0 0 6.0912 12.5415 -0.9823 H 0 0 0 0 0 0 7.1364 11.1223 -0.9305 H 0 0 0 0 0 0 6.1673 8.8189 -0.9707 H 0 0 0 0 0 0 4.2491 7.4010 -0.4386 H 0 0 0 0 0 0 1.6673 10.8815 -0.5069 H 0 0 0 0 0 0 3.6137 12.2983 -1.0372 H 0 0 0 0 0 0 0.7651 8.7883 0.0509 H 0 0 0 0 0 0 -3.0274 7.5470 0.9648 H 0 0 0 0 0 0 1.4525 1.2668 -3.1463 H 0 0 0 0 0 0 -0.5039 3.9536 -4.8650 H 0 0 0 0 0 0 1.2563 4.1477 -4.8356 H 0 0 0 0 0 0 0.5346 2.5679 -5.1394 H 0 0 0 0 0 0 -2.6853 4.4593 -2.2229 H 0 0 0 0 0 0 -3.8060 6.5204 -3.0425 H 0 0 0 0 0 0 -2.4461 8.4372 -3.8630 H 0 0 0 0 0 0 0.0396 8.2826 -3.8737 H 0 0 0 0 0 0 1.1611 6.2232 -3.0606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 17 18 2 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03856100 > 46.7871 > 9.53302e-05 > 1 > ZINC03856100-2148 $$$$ ZINC03856103 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -9.3942 2.8869 -2.8530 C 0 0 0 0 0 0 -10.1366 4.0757 -2.7179 C 0 0 0 0 0 0 -10.0038 4.8343 -1.5412 C 0 0 0 0 0 0 -8.4262 3.2778 -0.6403 C 0 0 0 0 0 0 -8.5364 2.4846 -1.8076 C 0 0 0 0 0 0 -7.6226 2.9625 0.4054 N 0 0 0 0 0 0 -6.8945 3.9634 1.1762 C 0 0 0 0 0 0 -5.4389 4.0807 0.6883 C 0 0 0 0 0 0 -4.7609 2.7930 0.4729 N 0 0 0 0 0 0 -5.5681 1.6231 0.0873 C 0 0 0 0 0 0 -7.0174 1.6519 0.6027 C 0 0 0 0 0 0 -3.4009 2.7462 0.3916 C 0 0 0 0 0 0 -2.7857 1.6092 0.0669 N 0 0 0 0 0 0 -1.4469 1.8254 0.0372 N 0 0 0 0 0 0 -0.3452 1.0345 -0.2263 C 0 0 0 0 0 0 0.7408 1.8709 -0.0885 C 0 0 0 0 0 0 0.3239 3.1674 0.2534 N 0 0 0 0 0 0 -0.9759 3.0909 0.3194 C 0 0 0 0 0 0 -2.3383 4.1454 0.6653 S 0 0 0 0 0 0 2.1741 1.5637 -0.2494 C 0 0 0 0 0 0 2.5906 0.2503 -0.5583 C 0 0 0 0 0 0 3.9579 -0.0538 -0.7150 C 0 0 0 0 0 0 4.9223 0.9611 -0.5631 C 0 0 0 0 0 0 4.5194 2.2731 -0.2557 C 0 0 0 0 0 0 3.1518 2.5715 -0.0997 C 0 0 0 0 0 0 6.2477 0.6874 -0.7109 O 0 0 0 0 0 0 -9.4812 2.2910 -3.7513 H 0 0 0 0 0 0 -10.8027 4.4012 -3.5085 H 0 0 0 0 0 0 -10.5439 5.7564 -1.3556 H 0 0 0 0 0 0 -7.9642 1.5771 -1.9331 H 0 0 0 0 0 0 -6.9028 3.6682 2.2267 H 0 0 0 0 0 0 -7.3733 4.9416 1.1389 H 0 0 0 0 0 0 -4.8904 4.6846 1.4128 H 0 0 0 0 0 0 -5.4136 4.6328 -0.2529 H 0 0 0 0 0 0 -5.5624 1.5619 -1.0020 H 0 0 0 0 0 0 -5.1005 0.7033 0.4448 H 0 0 0 0 0 0 -7.0190 1.4321 1.6716 H 0 0 0 0 0 0 -7.6105 0.8596 0.1456 H 0 0 0 0 0 0 -0.4485 -0.0118 -0.4753 H 0 0 0 0 0 0 1.8578 -0.5318 -0.6750 H 0 0 0 0 0 0 4.2525 -1.0657 -0.9505 H 0 0 0 0 0 0 5.2579 3.0530 -0.1385 H 0 0 0 0 0 0 2.8501 3.5806 0.1366 H 0 0 0 0 0 0 6.4513 -0.2142 -0.9084 H 0 0 0 0 0 0 -9.1657 4.4106 -0.5673 N 0 3 0 0 0 0 -9.1096 4.9772 0.2812 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 45 2 0 0 0 5 30 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03856103 > 39.3583 > 0.000120939 > 1 > ZINC03856103-2149 $$$$ ZINC03856103 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -10.5941 2.8884 -2.1479 C 0 0 0 0 0 0 -11.3671 3.7337 -1.3296 C 0 0 0 0 0 0 -10.7700 4.3299 -0.2048 C 0 0 0 0 0 0 -8.6749 3.2770 -0.6798 C 0 0 0 0 0 0 -9.2407 2.6578 -1.8201 C 0 0 0 0 0 0 -7.3832 3.0978 -0.3031 N 0 0 0 0 0 0 -6.6304 4.0706 0.4884 C 0 0 0 0 0 0 -5.2022 4.2963 -0.0521 C 0 0 0 0 0 0 -4.4713 3.0524 -0.3266 N 0 0 0 0 0 0 -5.2530 2.0398 -1.0525 C 0 0 0 0 0 0 -6.6655 1.8358 -0.4735 C 0 0 0 0 0 0 -3.1198 2.9593 -0.1763 C 0 0 0 0 0 0 -2.4731 1.8351 -0.5404 N 0 0 0 0 0 0 -1.1627 2.0391 -0.2867 N 0 0 0 0 0 0 -0.1020 1.1976 -0.4823 C 0 0 0 0 0 0 1.0025 1.9376 -0.0470 C 0 0 0 0 0 0 -0.7334 3.1938 0.2283 C 0 0 0 0 0 0 -2.0781 4.2817 0.4877 S 0 0 0 0 0 0 2.4123 1.5103 -0.0283 C 0 0 0 0 0 0 2.7539 0.1462 0.1264 C 0 0 0 0 0 0 4.1015 -0.2652 0.1525 C 0 0 0 0 0 0 5.1286 0.6875 0.0217 C 0 0 0 0 0 0 4.8046 2.0457 -0.1351 C 0 0 0 0 0 0 3.4577 2.4542 -0.1593 C 0 0 0 0 0 0 6.4376 0.3157 0.0443 O 0 0 0 0 0 0 -11.0369 2.4247 -3.0193 H 0 0 0 0 0 0 -12.4094 3.9221 -1.5623 H 0 0 0 0 0 0 -11.2997 4.9871 0.4770 H 0 0 0 0 0 0 -8.6578 2.0205 -2.4690 H 0 0 0 0 0 0 -6.5835 3.7113 1.5175 H 0 0 0 0 0 0 -7.1449 5.0320 0.5186 H 0 0 0 0 0 0 -4.6713 4.9258 0.6620 H 0 0 0 0 0 0 -5.2536 4.8686 -0.9804 H 0 0 0 0 0 0 -5.3247 2.3492 -2.0968 H 0 0 0 0 0 0 -4.7523 1.0705 -1.0604 H 0 0 0 0 0 0 -6.5863 1.3631 0.5068 H 0 0 0 0 0 0 -7.2194 1.1299 -1.0915 H 0 0 0 0 0 0 -0.1875 0.1983 -0.8962 H 0 0 0 0 0 0 1.9881 -0.6070 0.2395 H 0 0 0 0 0 0 4.3397 -1.3125 0.2757 H 0 0 0 0 0 0 5.5983 2.7731 -0.2406 H 0 0 0 0 0 0 3.2515 3.5049 -0.2965 H 0 0 0 0 0 0 6.6021 -0.6103 0.1466 H 0 0 0 0 0 0 -9.4673 4.0824 0.0685 N 0 3 0 0 0 0 -9.0811 4.5212 0.9064 H 0 0 0 0 0 0 0.5873 3.1884 0.3983 N 0 3 0 0 0 0 1.1723 3.9201 0.7837 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 44 2 0 0 0 5 29 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 19 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 46 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 M CHG 2 44 1 46 1 M END > ZINC03856103 > 117.848 > 6.18111e-05 > 1 > ZINC03856103-2150 $$$$ ZINC03856110 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.5264 -2.1743 9.8946 C 0 0 0 0 0 0 4.0425 -2.0652 9.6965 C 0 0 0 0 0 0 4.7098 -1.8574 10.7106 O 0 0 0 0 0 0 4.6063 -2.2814 8.4688 N 0 0 0 0 0 0 5.9000 -2.8352 8.3270 C 0 0 0 0 0 0 6.4328 -2.6468 7.1168 C 0 0 0 0 0 0 5.3892 -1.8398 5.9862 S 0 0 0 0 0 0 4.0803 -1.7475 7.2661 C 0 0 0 0 0 0 2.8750 -1.2845 7.1541 N 0 0 0 0 0 0 2.6173 -0.8218 5.9023 N 0 0 0 0 0 0 1.4435 -0.2983 5.5211 C 0 0 0 0 0 0 0.4912 -0.1344 6.2813 O 0 0 0 0 0 0 1.3875 0.1624 4.0927 C 0 0 0 0 0 0 0.6355 1.3071 3.7554 C 0 0 0 0 0 0 0.5651 1.7471 2.4195 C 0 0 0 0 0 0 1.2304 1.0489 1.3932 C 0 0 0 0 0 0 1.9705 -0.1123 1.7274 C 0 0 0 0 0 0 2.0438 -0.5529 3.0642 C 0 0 0 0 0 0 1.1068 1.5506 0.1163 O 0 0 0 0 0 0 1.7425 0.8523 -0.9440 C 0 0 0 0 0 0 6.6494 -3.5461 9.3852 C 0 0 0 0 0 0 7.9611 -3.1401 9.7111 C 0 0 0 0 0 0 8.6900 -3.8333 10.6972 C 0 0 0 0 0 0 8.1139 -4.9381 11.3539 C 0 0 0 0 0 0 6.8086 -5.3515 11.0237 C 0 0 0 0 0 0 6.0779 -4.6599 10.0379 C 0 0 0 0 0 0 2.0870 -2.9113 9.2225 H 0 0 0 0 0 0 2.3045 -2.4844 10.9158 H 0 0 0 0 0 0 2.0466 -1.2095 9.7288 H 0 0 0 0 0 0 7.4110 -2.9841 6.8050 H 0 0 0 0 0 0 3.3703 -0.8652 5.2326 H 0 0 0 0 0 0 0.1098 1.8526 4.5273 H 0 0 0 0 0 0 -0.0104 2.6286 2.1767 H 0 0 0 0 0 0 2.4854 -0.6871 0.9731 H 0 0 0 0 0 0 2.5959 -1.4544 3.2850 H 0 0 0 0 0 0 1.3585 -0.1643 -1.0384 H 0 0 0 0 0 0 2.8243 0.8204 -0.8081 H 0 0 0 0 0 0 1.5438 1.3677 -1.8836 H 0 0 0 0 0 0 8.4072 -2.2895 9.2170 H 0 0 0 0 0 0 9.6897 -3.5142 10.9532 H 0 0 0 0 0 0 8.6719 -5.4665 12.1134 H 0 0 0 0 0 0 6.3662 -6.1977 11.5287 H 0 0 0 0 0 0 5.0786 -4.9848 9.7895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03856110 > 38.649 > 5.35755e-05 > 1 > ZINC03856110-2151 $$$$ ZINC03856231 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.6218 2.2253 4.4185 C 0 0 0 0 0 0 -2.0523 1.9813 3.1417 O 0 0 0 0 0 0 -1.4937 3.0416 2.4578 C 0 0 0 0 0 0 -1.4563 4.3652 2.9587 C 0 0 0 0 0 0 -0.8711 5.4003 2.2080 C 0 0 0 0 0 0 -0.3034 5.1401 0.9425 C 0 0 0 0 0 0 -0.3466 3.8208 0.4444 C 0 0 0 0 0 0 -0.9343 2.7673 1.1895 C 0 0 0 0 0 0 -0.9991 1.4615 0.7467 O 0 0 0 0 0 0 -0.4439 1.1464 -0.5207 C 0 0 0 0 0 0 0.3051 6.1860 0.0933 C 0 0 0 0 0 0 0.1527 7.5269 0.1503 C 0 0 0 0 0 0 0.8463 8.4337 -0.7289 C 0 0 0 0 0 0 1.6555 8.2187 -1.6274 O 0 0 0 0 0 0 0.3999 9.6195 -0.3403 N 0 0 0 0 0 0 -0.5076 9.4989 0.6971 C 0 0 0 0 0 0 -0.6676 8.2536 0.9950 N 0 0 0 0 0 0 -1.1911 10.6516 1.3556 C 0 0 0 0 0 0 -1.6981 11.6750 0.5221 C 0 0 0 0 0 0 -2.3640 12.7854 1.0759 C 0 0 0 0 0 0 -2.5270 12.8818 2.4698 C 0 0 0 0 0 0 -2.0218 11.8693 3.3072 C 0 0 0 0 0 0 -1.3530 10.7536 2.7638 C 0 0 0 0 0 0 -0.7271 9.5758 3.8673 Cl 0 0 0 0 0 0 -1.8768 2.5978 5.1227 H 0 0 0 0 0 0 -3.4497 2.9327 4.3571 H 0 0 0 0 0 0 -3.0158 1.2916 4.8195 H 0 0 0 0 0 0 -1.8703 4.6176 3.9219 H 0 0 0 0 0 0 -0.8540 6.3919 2.6330 H 0 0 0 0 0 0 0.0799 3.6345 -0.5284 H 0 0 0 0 0 0 -0.5745 0.0818 -0.7143 H 0 0 0 0 0 0 0.6258 1.3577 -0.5514 H 0 0 0 0 0 0 -0.9454 1.6905 -1.3221 H 0 0 0 0 0 0 0.9982 5.8130 -0.6490 H 0 0 0 0 0 0 0.7026 10.4904 -0.7404 H 0 0 0 0 0 0 -1.5936 11.6070 -0.5514 H 0 0 0 0 0 0 -2.7549 13.5607 0.4317 H 0 0 0 0 0 0 -3.0389 13.7317 2.8986 H 0 0 0 0 0 0 -2.1428 11.9482 4.3780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 M END > ZINC03856231 > 24.2596 > 6.02414e-05 > 1 > ZINC03856231-2152 $$$$ ZINC03856459 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.1015 5.2859 -1.4038 C 0 0 0 0 0 0 0.0744 3.9692 -0.6584 C 0 0 0 0 0 0 1.1668 3.3583 -0.3525 N 0 0 0 0 0 0 1.0941 2.1374 0.3435 C 0 0 0 0 0 0 2.2213 1.5795 0.8478 C 0 0 0 0 0 0 3.6293 2.0449 0.7539 C 0 0 0 0 0 0 4.4467 2.0658 1.9203 C 0 0 0 0 0 0 3.9355 1.7119 3.1948 C 0 0 0 0 0 0 4.7592 1.7373 4.3366 C 0 0 0 0 0 0 6.1078 2.1186 4.2257 C 0 0 0 0 0 0 6.6318 2.4772 2.9709 C 0 0 0 0 0 0 5.8109 2.4541 1.8241 C 0 0 0 0 0 0 6.3593 2.8185 0.5805 C 0 0 0 0 0 0 5.5560 2.8065 -0.5703 C 0 0 0 0 0 0 4.2044 2.4313 -0.4856 C 0 0 0 0 0 0 3.4655 2.4436 -1.6291 O 0 0 0 0 0 0 -0.1893 1.4219 0.5542 C 0 0 0 0 0 0 -0.2739 0.3062 1.0717 O 0 0 0 0 0 0 -1.2922 2.1129 0.1274 N 0 0 0 0 0 0 -1.1773 3.4655 -0.3230 N 0 0 0 0 0 0 -2.2360 4.3273 0.2061 C 0 0 0 0 0 0 -2.5650 1.4842 -0.0290 C 0 0 0 0 0 0 -3.2152 0.8707 1.0668 C 0 0 0 0 0 0 -4.4866 0.2872 0.9036 C 0 0 0 0 0 0 -5.1216 0.3197 -0.3527 C 0 0 0 0 0 0 -4.4849 0.9366 -1.4465 C 0 0 0 0 0 0 -3.2130 1.5197 -1.2850 C 0 0 0 0 0 0 0.9940 5.3500 -2.0274 H 0 0 0 0 0 0 -0.7693 5.3877 -2.0518 H 0 0 0 0 0 0 0.1192 6.1188 -0.7011 H 0 0 0 0 0 0 2.1277 0.6274 1.3524 H 0 0 0 0 0 0 2.9043 1.4210 3.3242 H 0 0 0 0 0 0 4.3530 1.4642 5.2998 H 0 0 0 0 0 0 6.7397 2.1376 5.1018 H 0 0 0 0 0 0 7.6685 2.7707 2.8931 H 0 0 0 0 0 0 7.3957 3.1113 0.5014 H 0 0 0 0 0 0 5.9757 3.0892 -1.5245 H 0 0 0 0 0 0 2.5593 2.6144 -1.3832 H 0 0 0 0 0 0 -1.8838 5.3429 0.3892 H 0 0 0 0 0 0 -3.0637 4.3827 -0.5012 H 0 0 0 0 0 0 -2.6234 3.9511 1.1541 H 0 0 0 0 0 0 -2.7363 0.8388 2.0353 H 0 0 0 0 0 0 -4.9728 -0.1881 1.7433 H 0 0 0 0 0 0 -6.0960 -0.1310 -0.4774 H 0 0 0 0 0 0 -4.9714 0.9603 -2.4110 H 0 0 0 0 0 0 -2.7326 1.9893 -2.1312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03856459 > 45.727 > 0.000139111 > 1 > ZINC03856459-2153 $$$$ ZINC03857145 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.5800 9.8901 1.6962 C 0 0 0 0 0 0 -2.4328 9.2199 0.4529 O 0 0 0 0 0 0 -2.4396 7.8426 0.4529 C 0 0 0 0 0 0 -2.3664 7.2051 -0.8013 C 0 0 0 0 0 0 -2.3643 5.8008 -0.8982 C 0 0 0 0 0 0 -2.4227 5.0103 0.2680 C 0 0 0 0 0 0 -2.5108 5.6393 1.5259 C 0 0 0 0 0 0 -2.5155 7.0444 1.6214 C 0 0 0 0 0 0 -2.4054 3.6146 0.1827 N 0 0 0 0 0 0 -1.2753 2.9875 0.0999 C 0 0 0 0 0 0 -0.0764 3.7100 0.1047 N 0 0 0 0 0 0 -0.1136 4.7186 0.1729 H 0 0 0 0 0 0 1.1484 3.0581 0.0167 C 0 0 0 0 0 0 1.2000 1.7095 -0.0742 C 0 0 0 0 0 0 -0.0991 0.9906 -0.0727 C 0 0 0 0 0 0 -1.2326 1.5861 0.0078 N 0 0 0 0 0 0 2.4917 0.9947 -0.1714 C 0 0 0 0 0 0 2.5985 -0.2307 -0.1573 O 0 0 0 0 0 0 3.7580 1.8394 -0.3308 C 0 0 0 0 0 0 3.6532 3.1741 0.4338 C 0 0 2 0 0 0 3.5727 2.9251 1.4940 H 0 0 0 0 0 0 2.3776 3.9556 0.0529 C 0 0 0 0 0 0 4.9054 4.0219 0.2586 C 0 0 0 0 0 0 5.3228 4.4329 -1.0273 C 0 0 0 0 0 0 6.4816 5.2190 -1.1806 C 0 0 0 0 0 0 7.2305 5.5995 -0.0514 C 0 0 0 0 0 0 6.8197 5.1935 1.2320 C 0 0 0 0 0 0 5.6610 4.4075 1.3874 C 0 0 0 0 0 0 8.6485 6.5625 -0.2401 Cl 0 0 0 0 0 0 -2.5868 10.9666 1.5258 H 0 0 0 0 0 0 -3.5209 9.6276 2.1819 H 0 0 0 0 0 0 -1.7507 9.6684 2.3691 H 0 0 0 0 0 0 -2.3201 7.8031 -1.6996 H 0 0 0 0 0 0 -2.3195 5.3301 -1.8699 H 0 0 0 0 0 0 -2.5759 5.0404 2.4231 H 0 0 0 0 0 0 -2.5822 7.4843 2.6042 H 0 0 0 0 0 0 -0.0361 -0.0984 -0.1463 H 0 0 0 0 0 0 3.9148 2.0135 -1.3948 H 0 0 0 0 0 0 4.6138 1.2664 0.0273 H 0 0 0 0 0 0 2.4897 4.3871 -0.9428 H 0 0 0 0 0 0 2.2257 4.7893 0.7405 H 0 0 0 0 0 0 4.7590 4.1505 -1.9043 H 0 0 0 0 0 0 6.7990 5.5320 -2.1645 H 0 0 0 0 0 0 7.3964 5.4867 2.0971 H 0 0 0 0 0 0 5.3603 4.1047 2.3801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03857145 > 20_S_23_19_22_21 > 8.74641 > 0.000119328 > 1 > 20_S_23_19_22_21 > 20_S_23_19_22_21 > ZINC03857145-2154 $$$$ ZINC03857146 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.1272 -1.3719 -8.7091 C 0 0 0 0 0 0 -1.8674 -1.7424 -8.1685 O 0 0 0 0 0 0 -1.8517 -2.4880 -7.0105 C 0 0 0 0 0 0 -0.5914 -2.9037 -6.5376 C 0 0 0 0 0 0 -0.4782 -3.6667 -5.3601 C 0 0 0 0 0 0 -1.6319 -4.0151 -4.6281 C 0 0 0 0 0 0 -2.8977 -3.6161 -5.1015 C 0 0 0 0 0 0 -3.0100 -2.8550 -6.2812 C 0 0 0 0 0 0 -1.5281 -4.7595 -3.4488 N 0 0 0 0 0 0 -1.2844 -4.1599 -2.3270 C 0 0 0 0 0 0 -1.1355 -2.7683 -2.2996 N 0 0 0 0 0 0 -1.2165 -2.2508 -3.1651 H 0 0 0 0 0 0 -0.8715 -2.1035 -1.1075 C 0 0 0 0 0 0 -0.7567 -2.7946 0.0497 C 0 0 0 0 0 0 -0.9250 -4.2675 -0.0336 C 0 0 0 0 0 0 -1.1682 -4.8870 -1.1303 N 0 0 0 0 0 0 -0.4789 -2.1081 1.3304 C 0 0 0 0 0 0 -0.2705 -2.6960 2.3907 O 0 0 0 0 0 0 -0.4870 -0.5777 1.3298 C 0 0 0 0 0 0 0.0405 -0.0048 -0.0009 C 0 0 1 0 0 0 1.0848 -0.3128 -0.0852 H 0 0 0 0 0 0 -0.7064 -0.5941 -1.2164 C 0 0 0 0 0 0 0.0123 1.5173 -0.0080 C 0 0 0 0 0 0 -1.2021 2.2160 0.1756 C 0 0 0 0 0 0 -1.2199 3.6245 0.1654 C 0 0 0 0 0 0 -0.0259 4.3439 -0.0284 C 0 0 0 0 0 0 1.1868 3.6536 -0.2124 C 0 0 0 0 0 0 1.2066 2.2450 -0.2026 C 0 0 0 0 0 0 -0.0491 6.0681 -0.0415 Cl 0 0 0 0 0 0 -3.7323 -2.2479 -8.9472 H 0 0 0 0 0 0 -3.6793 -0.7251 -8.0261 H 0 0 0 0 0 0 -2.9723 -0.8175 -9.6346 H 0 0 0 0 0 0 0.2976 -2.6401 -7.0914 H 0 0 0 0 0 0 0.4963 -3.9864 -5.0195 H 0 0 0 0 0 0 -3.7882 -3.8960 -4.5569 H 0 0 0 0 0 0 -3.9981 -2.5691 -6.6065 H 0 0 0 0 0 0 -0.8292 -4.8077 0.9121 H 0 0 0 0 0 0 0.1207 -0.2196 2.1613 H 0 0 0 0 0 0 -1.5080 -0.2467 1.5167 H 0 0 0 0 0 0 -1.7073 -0.1652 -1.2809 H 0 0 0 0 0 0 -0.1915 -0.3288 -2.1413 H 0 0 0 0 0 0 -2.1276 1.6794 0.3244 H 0 0 0 0 0 0 -2.1493 4.1567 0.3063 H 0 0 0 0 0 0 2.1019 4.2080 -0.3610 H 0 0 0 0 0 0 2.1465 1.7314 -0.3456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03857146 > 20_R_23_19_22_21 > 8.74306 > 7.97191e-05 > 1 > 20_R_23_19_22_21 > 20_R_23_19_22_21 > ZINC03857146-2155 $$$$ ZINC03857164 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -9.3291 4.5405 -2.2760 C 0 0 0 0 0 0 -8.4079 5.1145 -1.2193 C 0 0 0 0 0 0 -8.8937 6.0604 -0.2935 C 0 0 0 0 0 0 -8.0404 6.5806 0.6986 C 0 0 0 0 0 0 -6.6968 6.1632 0.7639 C 0 0 0 0 0 0 -6.1999 5.2245 -0.1671 C 0 0 0 0 0 0 -7.0632 4.6947 -1.1504 C 0 0 0 0 0 0 -4.8488 4.8090 -0.1136 N 0 0 0 0 0 0 -3.7040 5.5555 0.0821 C 0 0 0 0 0 0 -2.6226 4.7443 0.0682 C 0 0 0 0 0 0 -3.1874 3.4580 -0.1718 C 0 0 0 0 0 0 -4.5138 3.5072 -0.2962 N 0 0 0 0 0 0 -1.2754 5.3626 0.2694 C 0 0 0 0 0 0 -0.1761 4.7152 0.3184 N 0 0 0 0 0 0 -0.1182 3.3215 0.2469 C 0 0 0 0 0 0 0.2386 2.7290 -0.9834 C 0 0 0 0 0 0 0.3062 1.3288 -1.1129 C 0 0 0 0 0 0 0.0257 0.5061 -0.0062 C 0 0 0 0 0 0 -0.3121 1.0866 1.2309 C 0 0 0 0 0 0 -0.3750 2.4869 1.3688 C 0 0 0 0 0 0 -0.8099 3.1472 2.9530 S 0 0 0 0 0 0 0.6043 4.1599 3.4673 C 0 0 0 0 0 0 -1.2428 6.8099 0.4159 N 0 0 0 0 0 0 -2.3530 7.4935 0.3970 C 0 0 0 0 0 0 -3.6129 6.9266 0.2402 N 0 0 0 0 0 0 -4.4606 7.4711 0.1846 H 0 0 0 0 0 0 -9.8164 3.6404 -1.9003 H 0 0 0 0 0 0 -10.1007 5.2588 -2.5543 H 0 0 0 0 0 0 -8.7733 4.2785 -3.1769 H 0 0 0 0 0 0 -9.9252 6.3814 -0.3333 H 0 0 0 0 0 0 -8.4219 7.2923 1.4166 H 0 0 0 0 0 0 -6.0599 6.5481 1.5467 H 0 0 0 0 0 0 -6.6852 3.9635 -1.8513 H 0 0 0 0 0 0 -2.6928 2.5036 -0.2735 H 0 0 0 0 0 0 0.4579 3.3552 -1.8361 H 0 0 0 0 0 0 0.5755 0.8875 -2.0617 H 0 0 0 0 0 0 0.0761 -0.5688 -0.1026 H 0 0 0 0 0 0 -0.5208 0.4558 2.0824 H 0 0 0 0 0 0 1.5238 3.5766 3.4219 H 0 0 0 0 0 0 0.7166 5.0320 2.8238 H 0 0 0 0 0 0 0.4641 4.5083 4.4901 H 0 0 0 0 0 0 -2.3531 8.5797 0.5031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03857164 > 11.9816 > 0.000117467 > 1 > ZINC03857164-2156 $$$$ ZINC03857221 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.3994 2.2327 -3.9869 C 0 0 0 0 0 0 -1.0799 2.6358 -3.3540 C 0 0 0 0 0 0 0.1094 2.0039 -3.7715 C 0 0 0 0 0 0 1.3451 2.3597 -3.2005 C 0 0 0 0 0 0 1.4071 3.3493 -2.1961 C 0 0 0 0 0 0 0.2182 3.9874 -1.7860 C 0 0 0 0 0 0 -1.0244 3.6365 -2.3552 C 0 0 0 0 0 0 -2.2840 4.3422 -1.8857 C 0 0 0 0 0 0 2.5724 3.7326 -1.6374 N 0 0 0 0 0 0 3.7513 3.0800 -1.3041 C 0 0 0 0 0 0 4.7831 3.9434 -0.6155 C 0 0 0 0 0 0 4.9396 5.2324 -0.6179 N 0 0 0 0 0 0 4.0815 6.2854 -1.5795 S 0 0 0 0 0 0 4.3408 6.0112 -2.9996 O 0 0 0 0 0 0 2.6994 6.3837 -1.0821 O 0 0 0 0 0 0 4.8605 7.8460 -1.2263 C 0 0 0 0 0 0 5.7641 8.5063 -2.0168 C 0 0 0 0 0 0 6.2077 9.7361 -1.4427 C 0 0 0 0 0 0 5.6353 9.9902 -0.2219 C 0 0 0 0 0 0 4.5348 8.7178 0.2483 S 0 0 0 0 0 0 5.6944 3.1567 0.0817 N 0 0 0 0 0 0 6.3856 3.6195 0.6444 H 0 0 0 0 0 0 5.9275 1.8456 -0.0914 C 0 0 0 0 0 0 7.0253 1.1887 0.4989 C 0 0 0 0 0 0 7.2275 -0.1828 0.2475 C 0 0 0 0 0 0 6.3380 -0.8868 -0.5894 C 0 0 0 0 0 0 5.2418 -0.2230 -1.1760 C 0 0 0 0 0 0 5.0318 1.1478 -0.9316 C 0 0 0 0 0 0 3.9191 1.7996 -1.4903 N 0 0 0 0 0 0 -3.0872 1.8575 -3.2291 H 0 0 0 0 0 0 -2.8603 3.0861 -4.4845 H 0 0 0 0 0 0 -2.2606 1.4473 -4.7302 H 0 0 0 0 0 0 0.0854 1.2413 -4.5358 H 0 0 0 0 0 0 2.2437 1.8676 -3.5431 H 0 0 0 0 0 0 0.2545 4.7545 -1.0257 H 0 0 0 0 0 0 -2.7672 4.8539 -2.7182 H 0 0 0 0 0 0 -2.9873 3.6251 -1.4622 H 0 0 0 0 0 0 -2.0632 5.0860 -1.1198 H 0 0 0 0 0 0 2.4690 4.6761 -1.2723 H 0 0 0 0 0 0 6.1080 8.1436 -2.9749 H 0 0 0 0 0 0 6.9196 10.3801 -1.9400 H 0 0 0 0 0 0 5.7870 10.8408 0.4283 H 0 0 0 0 0 0 7.7160 1.7195 1.1370 H 0 0 0 0 0 0 8.0660 -0.6963 0.6948 H 0 0 0 0 0 0 6.4926 -1.9387 -0.7809 H 0 0 0 0 0 0 4.5565 -0.7661 -1.8105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 29 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC03857221 > 1.55079 > 3.73249e-05 > 1 > ZINC03857221-2157 $$$$ ZINC03857320 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.0156 -6.7323 -4.7653 C 0 0 0 0 0 0 3.6349 -5.5128 -5.3855 O 0 0 0 0 0 0 4.0334 -4.3331 -4.7970 C 0 0 0 0 0 0 3.7037 -3.1412 -5.4720 C 0 0 0 0 0 0 4.0674 -1.8882 -4.9436 C 0 0 0 0 0 0 4.7594 -1.8103 -3.7176 C 0 0 0 0 0 0 5.1062 -2.9978 -3.0428 C 0 0 0 0 0 0 4.7440 -4.2510 -3.5736 C 0 0 0 0 0 0 5.1105 -0.5692 -3.1772 N 0 0 0 0 0 0 4.2565 0.0843 -2.4554 C 0 0 0 0 0 0 2.9891 -0.4587 -2.2145 N 0 0 0 0 0 0 2.7601 -1.3606 -2.6114 H 0 0 0 0 0 0 2.0562 0.2248 -1.4429 C 0 0 0 0 0 0 2.3613 1.4301 -0.9100 C 0 0 0 0 0 0 3.7190 1.9603 -1.1935 C 0 0 0 0 0 0 4.5841 1.3350 -1.9052 N 0 0 0 0 0 0 1.3837 2.1766 -0.0879 C 0 0 0 0 0 0 1.6425 3.2272 0.4973 O 0 0 0 0 0 0 -0.0377 1.6168 0.0045 C 0 0 0 0 0 0 -0.0469 0.0752 -0.0233 C 0 0 2 0 0 0 0.4806 -0.2595 0.8723 H 0 0 0 0 0 0 0.7235 -0.4822 -1.2392 C 0 0 0 0 0 0 -1.4624 -0.4802 0.0469 C 0 0 0 0 0 0 -2.4202 -0.1400 -0.9348 C 0 0 0 0 0 0 -3.7271 -0.6607 -0.8630 C 0 0 0 0 0 0 -4.0847 -1.5251 0.1895 C 0 0 0 0 0 0 -3.1353 -1.8689 1.1699 C 0 0 0 0 0 0 -1.8288 -1.3482 1.0987 C 0 0 0 0 0 0 -3.5706 -2.9290 2.4584 Cl 0 0 0 0 0 0 5.1005 -6.8225 -4.6953 H 0 0 0 0 0 0 3.5793 -6.8264 -3.7701 H 0 0 0 0 0 0 3.6538 -7.5683 -5.3637 H 0 0 0 0 0 0 3.1726 -3.1917 -6.4111 H 0 0 0 0 0 0 3.8157 -0.9854 -5.4816 H 0 0 0 0 0 0 5.6538 -2.9473 -2.1125 H 0 0 0 0 0 0 5.0277 -5.1344 -3.0233 H 0 0 0 0 0 0 3.9464 2.9350 -0.7537 H 0 0 0 0 0 0 -0.6137 2.0230 -0.8263 H 0 0 0 0 0 0 -0.5028 1.9798 0.9215 H 0 0 0 0 0 0 0.8708 -1.5582 -1.1324 H 0 0 0 0 0 0 0.1390 -0.3346 -2.1484 H 0 0 0 0 0 0 -2.1602 0.5208 -1.7493 H 0 0 0 0 0 0 -4.4567 -0.3978 -1.6153 H 0 0 0 0 0 0 -5.0862 -1.9259 0.2469 H 0 0 0 0 0 0 -1.1137 -1.6234 1.8602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC03857320 > 20_S_23_19_22_21 > 9.57378 > 8.04042e-05 > 1 > 20_S_23_19_22_21 > 20_S_23_19_22_21 > ZINC03857320-2158 $$$$ ZINC03857321 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -7.7049 0.8308 -1.4348 C 0 0 0 0 0 0 -7.0367 1.1148 -0.2144 O 0 0 0 0 0 0 -5.8991 1.8899 -0.2621 C 0 0 0 0 0 0 -5.2974 2.2148 0.9697 C 0 0 0 0 0 0 -4.1298 2.9996 1.0178 C 0 0 0 0 0 0 -3.5376 3.4622 -0.1752 C 0 0 0 0 0 0 -4.1407 3.1544 -1.4111 C 0 0 0 0 0 0 -5.3103 2.3712 -1.4579 C 0 0 0 0 0 0 -2.3686 4.2286 -0.1375 N 0 0 0 0 0 0 -1.2150 3.6424 -0.0822 C 0 0 0 0 0 0 -1.1448 2.2445 -0.0683 N 0 0 0 0 0 0 -2.0041 1.7115 -0.0981 H 0 0 0 0 0 0 0.0821 1.5935 -0.0072 C 0 0 0 0 0 0 1.2319 2.3047 0.0369 C 0 0 0 0 0 0 1.1024 3.7837 0.0180 C 0 0 0 0 0 0 -0.0266 4.3906 -0.0372 N 0 0 0 0 0 0 2.5487 1.6334 0.0992 C 0 0 0 0 0 0 3.6151 2.2301 0.2404 O 0 0 0 0 0 0 2.5749 0.1108 -0.0538 C 0 0 0 0 0 0 1.3272 -0.5464 0.5695 C 0 0 1 0 0 0 1.3617 -0.3373 1.6408 H 0 0 0 0 0 0 0.0210 0.0727 0.0277 C 0 0 0 0 0 0 1.3454 -2.0588 0.3994 C 0 0 0 0 0 0 1.3189 -2.8991 1.5339 C 0 0 0 0 0 0 1.3337 -4.2995 1.3813 C 0 0 0 0 0 0 1.3741 -4.8686 0.0938 C 0 0 0 0 0 0 1.3999 -4.0370 -1.0413 C 0 0 0 0 0 0 1.3859 -2.6373 -0.8892 C 0 0 0 0 0 0 1.4472 -4.7303 -2.6194 Cl 0 0 0 0 0 0 -8.0265 1.7451 -1.9357 H 0 0 0 0 0 0 -7.0734 0.2511 -2.1093 H 0 0 0 0 0 0 -8.5959 0.2383 -1.2276 H 0 0 0 0 0 0 -5.7438 1.8635 1.8883 H 0 0 0 0 0 0 -3.6892 3.2480 1.9728 H 0 0 0 0 0 0 -3.7040 3.5216 -2.3289 H 0 0 0 0 0 0 -5.7375 2.1576 -2.4253 H 0 0 0 0 0 0 2.0427 4.3404 0.0540 H 0 0 0 0 0 0 3.4794 -0.2771 0.4157 H 0 0 0 0 0 0 2.6445 -0.1196 -1.1164 H 0 0 0 0 0 0 -0.8314 -0.2649 0.6196 H 0 0 0 0 0 0 -0.1543 -0.2647 -0.9949 H 0 0 0 0 0 0 1.2876 -2.4778 2.5289 H 0 0 0 0 0 0 1.3141 -4.9388 2.2522 H 0 0 0 0 0 0 1.3854 -5.9421 -0.0256 H 0 0 0 0 0 0 1.4053 -2.0148 -1.7713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC03857321 > 20_R_23_19_22_21 > 9.47767 > 7.29918e-05 > 1 > 20_R_23_19_22_21 > 20_R_23_19_22_21 > ZINC03857321-2159 $$$$ ZINC03857462 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 9.9431 2.5777 -5.6020 C 0 0 0 0 0 0 9.9767 1.6402 -4.5532 C 0 0 0 0 0 0 8.9844 1.6624 -3.5536 C 0 0 0 0 0 0 7.9457 2.6214 -3.5873 C 0 0 0 0 0 0 7.9258 3.5607 -4.6447 C 0 0 0 0 0 0 8.9161 3.5385 -5.6463 C 0 0 0 0 0 0 6.9925 2.6415 -2.6245 N 0 0 0 0 0 0 6.3370 3.8843 -2.1994 C 0 0 0 0 0 0 6.0299 3.8900 -0.6891 C 0 0 0 0 0 0 5.2873 2.6944 -0.2978 N 0 0 0 0 0 0 6.0704 1.4994 -0.6083 C 0 0 0 0 0 0 6.3632 1.4163 -2.1179 C 0 0 0 0 0 0 3.8913 2.6966 -0.3369 C 0 0 0 0 0 0 3.1623 3.6220 -0.8452 N 0 0 0 0 0 0 1.8213 3.3012 -0.7126 C 0 0 0 0 0 0 0.9417 4.0102 -1.1957 O 0 0 0 0 0 0 1.5694 2.0516 0.0254 C 0 0 0 0 0 0 0.3744 1.5051 0.3441 C 0 0 0 0 0 0 -0.9855 2.0441 0.1775 C 0 0 0 0 0 0 -1.3262 3.3552 0.5777 C 0 0 0 0 0 0 -2.6401 3.8356 0.4147 C 0 0 0 0 0 0 -3.6288 3.0019 -0.1425 C 0 0 0 0 0 0 -3.3012 1.6906 -0.5320 C 0 0 0 0 0 0 -1.9859 1.2140 -0.3699 C 0 0 0 0 0 0 -4.9042 3.4537 -0.3058 O 0 0 0 0 0 0 3.1010 1.2883 0.4122 S 0 0 0 0 0 0 10.7037 2.5609 -6.3696 H 0 0 0 0 0 0 10.7667 0.9049 -4.5111 H 0 0 0 0 0 0 9.0456 0.9465 -2.7486 H 0 0 0 0 0 0 7.1405 4.2985 -4.7098 H 0 0 0 0 0 0 8.8838 4.2589 -6.4504 H 0 0 0 0 0 0 5.4125 4.0057 -2.7664 H 0 0 0 0 0 0 6.9643 4.7461 -2.4310 H 0 0 0 0 0 0 5.4811 4.7940 -0.4198 H 0 0 0 0 0 0 6.9623 3.9248 -0.1249 H 0 0 0 0 0 0 7.0106 1.5469 -0.0575 H 0 0 0 0 0 0 5.5802 0.5853 -0.2762 H 0 0 0 0 0 0 5.4290 1.2696 -2.6622 H 0 0 0 0 0 0 6.9665 0.5330 -2.3235 H 0 0 0 0 0 0 0.4055 0.5638 0.8731 H 0 0 0 0 0 0 -0.5780 4.0011 1.0131 H 0 0 0 0 0 0 -2.8745 4.8437 0.7221 H 0 0 0 0 0 0 -4.0596 1.0499 -0.9576 H 0 0 0 0 0 0 -1.7472 0.2060 -0.6757 H 0 0 0 0 0 0 -5.0215 4.3544 -0.0477 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 26 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03857462 > 26.4611 > 8.22905e-05 > 1 > ZINC03857462-2160 $$$$ ZINC03857630 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.5761 9.8888 1.6971 C 0 0 0 0 0 0 -2.4371 9.2193 0.4526 O 0 0 0 0 0 0 -2.4423 7.8419 0.4522 C 0 0 0 0 0 0 -2.3725 7.2048 -0.8025 C 0 0 0 0 0 0 -2.3693 5.8006 -0.8997 C 0 0 0 0 0 0 -2.4234 5.0096 0.2663 C 0 0 0 0 0 0 -2.5080 5.6382 1.5247 C 0 0 0 0 0 0 -2.5137 7.0432 1.6206 C 0 0 0 0 0 0 -2.4056 3.6140 0.1803 N 0 0 0 0 0 0 -1.2751 2.9873 0.0981 C 0 0 0 0 0 0 -0.0763 3.7100 0.1035 N 0 0 0 0 0 0 -0.1121 4.7186 0.1719 H 0 0 0 0 0 0 1.1487 3.0583 0.0163 C 0 0 0 0 0 0 1.2006 1.7097 -0.0746 C 0 0 0 0 0 0 -0.0984 0.9908 -0.0740 C 0 0 0 0 0 0 -1.2322 1.5859 0.0058 N 0 0 0 0 0 0 2.4925 0.9950 -0.1711 C 0 0 0 0 0 0 2.5986 -0.2307 -0.1580 O 0 0 0 0 0 0 3.7588 1.8396 -0.3289 C 0 0 0 0 0 0 3.6529 3.1746 0.4348 C 0 0 2 0 0 0 3.5728 2.9265 1.4952 H 0 0 0 0 0 0 2.3775 3.9558 0.0533 C 0 0 0 0 0 0 4.9044 4.0227 0.2593 C 0 0 0 0 0 0 5.3217 4.4328 -1.0267 C 0 0 0 0 0 0 6.4798 5.2192 -1.1810 C 0 0 0 0 0 0 7.2282 5.6011 -0.0515 C 0 0 0 0 0 0 6.8174 5.1962 1.2326 C 0 0 0 0 0 0 5.6592 4.4098 1.3878 C 0 0 0 0 0 0 -3.5142 9.6267 2.1884 H 0 0 0 0 0 0 -1.7429 9.6660 2.3647 H 0 0 0 0 0 0 -2.5831 10.9654 1.5274 H 0 0 0 0 0 0 -2.3293 7.8030 -1.7008 H 0 0 0 0 0 0 -2.3266 5.3301 -1.8717 H 0 0 0 0 0 0 -2.5695 5.0389 2.4219 H 0 0 0 0 0 0 -2.5775 7.4827 2.6038 H 0 0 0 0 0 0 -0.0352 -0.0982 -0.1478 H 0 0 0 0 0 0 3.9175 2.0138 -1.3926 H 0 0 0 0 0 0 4.6146 1.2675 0.0306 H 0 0 0 0 0 0 2.4907 4.3873 -0.9423 H 0 0 0 0 0 0 2.2258 4.7897 0.7406 H 0 0 0 0 0 0 4.7576 4.1487 -1.9030 H 0 0 0 0 0 0 6.7949 5.5298 -2.1668 H 0 0 0 0 0 0 8.1170 6.2040 -0.1701 H 0 0 0 0 0 0 7.3918 5.4888 2.0997 H 0 0 0 0 0 0 5.3576 4.1073 2.3803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03857630 > 20_S_23_19_22_21 > 9.97111 > 9.72866e-05 > 1 > 20_S_23_19_22_21 > 20_S_23_19_22_21 > ZINC03857630-2161 $$$$ ZINC03857631 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.0770 6.6244 8.7989 C 0 0 0 0 0 0 -1.8378 7.0335 8.2388 O 0 0 0 0 0 0 -1.8632 7.7785 7.0806 C 0 0 0 0 0 0 -0.6235 8.2292 6.5856 C 0 0 0 0 0 0 -0.5524 8.9945 5.4064 C 0 0 0 0 0 0 -1.7280 9.3103 4.6948 C 0 0 0 0 0 0 -2.9737 8.8761 5.1902 C 0 0 0 0 0 0 -3.0439 8.1125 6.3716 C 0 0 0 0 0 0 -1.6658 10.0574 3.5143 N 0 0 0 0 0 0 -1.4263 9.4648 2.3878 C 0 0 0 0 0 0 -1.2400 8.0779 2.3564 N 0 0 0 0 0 0 -1.2903 7.5567 3.2219 H 0 0 0 0 0 0 -0.9800 7.4211 1.1590 C 0 0 0 0 0 0 -0.9054 8.1154 0.0005 C 0 0 0 0 0 0 -1.1122 9.5830 0.0883 C 0 0 0 0 0 0 -1.3520 10.1954 1.1899 N 0 0 0 0 0 0 -0.6327 7.4374 -1.2859 C 0 0 0 0 0 0 -0.4612 8.0318 -2.3493 O 0 0 0 0 0 0 -0.5982 5.9075 -1.2866 C 0 0 0 0 0 0 -0.0317 5.3486 0.0339 C 0 0 1 0 0 0 1.0054 5.6839 0.0996 H 0 0 0 0 0 0 -0.7719 5.9168 1.2634 C 0 0 0 0 0 0 -0.0193 3.8267 0.0404 C 0 0 0 0 0 0 1.1971 3.1312 0.2133 C 0 0 0 0 0 0 1.2156 1.7230 0.2224 C 0 0 0 0 0 0 0.0183 1.0007 0.0592 C 0 0 0 0 0 0 -1.1982 1.6879 -0.1128 C 0 0 0 0 0 0 -1.2175 3.0961 -0.1220 C 0 0 0 0 0 0 -3.7044 7.4814 9.0480 H 0 0 0 0 0 0 -3.6201 5.9619 8.1237 H 0 0 0 0 0 0 -2.8906 6.0739 9.7209 H 0 0 0 0 0 0 0.2821 7.9906 7.1236 H 0 0 0 0 0 0 0.4067 9.3409 5.0486 H 0 0 0 0 0 0 -3.8810 9.1305 4.6612 H 0 0 0 0 0 0 -4.0178 7.7991 6.7140 H 0 0 0 0 0 0 -1.0485 10.1260 -0.8584 H 0 0 0 0 0 0 0.0045 5.5660 -2.1287 H 0 0 0 0 0 0 -1.6126 5.5477 -1.4556 H 0 0 0 0 0 0 -1.7592 5.4602 1.3454 H 0 0 0 0 0 0 -0.2331 5.6644 2.1782 H 0 0 0 0 0 0 2.1248 3.6706 0.3399 H 0 0 0 0 0 0 2.1495 1.1959 0.3543 H 0 0 0 0 0 0 0.0332 -0.0797 0.0658 H 0 0 0 0 0 0 -2.1173 1.1338 -0.2381 H 0 0 0 0 0 0 -2.1590 3.6089 -0.2539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03857631 > 20_R_23_19_22_21 > 9.97253 > 9.9314e-05 > 1 > 20_R_23_19_22_21 > 20_R_23_19_22_21 > ZINC03857631-2162 $$$$ ZINC03857654 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.1859 10.0099 0.0362 C 0 0 0 0 0 0 2.2689 8.5014 0.1438 C 0 0 0 0 0 0 2.3868 7.8869 1.4066 C 0 0 0 0 0 0 2.4678 6.4846 1.5067 C 0 0 0 0 0 0 2.4337 5.6837 0.3452 C 0 0 0 0 0 0 2.3170 6.3033 -0.9185 C 0 0 0 0 0 0 2.2359 7.7055 -1.0187 C 0 0 0 0 0 0 2.5195 4.1688 0.4619 C 0 0 1 0 0 0 2.6766 3.9311 1.5160 H 0 0 0 0 0 0 1.2010 3.4898 0.0339 C 0 0 0 0 0 0 1.3422 1.9770 -0.0602 C 0 0 0 0 0 0 2.5293 1.3352 -0.1599 C 0 0 0 0 0 0 2.4828 -0.1477 -0.2173 C 0 0 0 0 0 0 1.3899 -0.8179 -0.1782 N 0 0 0 0 0 0 0.1628 -0.1337 -0.0739 C 0 0 0 0 0 0 -1.0105 -0.6723 -0.0167 N 0 0 0 0 0 0 -1.1287 -2.0634 -0.0806 C 0 0 0 0 0 0 -0.8867 -2.7675 -1.2827 C 0 0 0 0 0 0 -1.0387 -4.1670 -1.3292 C 0 0 0 0 0 0 -1.4443 -4.8696 -0.1796 C 0 0 0 0 0 0 -1.7020 -4.1732 1.0156 C 0 0 0 0 0 0 -1.5497 -2.7736 1.0633 C 0 0 0 0 0 0 -1.5913 -6.2145 -0.2247 F 0 0 0 0 0 0 0.1524 1.2564 -0.0171 N 0 0 0 0 0 0 -0.7290 1.7430 0.0616 H 0 0 0 0 0 0 3.8059 2.0814 -0.2102 C 0 0 0 0 0 0 4.9125 1.5438 -0.2060 O 0 0 0 0 0 0 3.7314 3.6067 -0.3075 C 0 0 0 0 0 0 3.1854 10.4356 -0.0554 H 0 0 0 0 0 0 1.6041 10.3072 -0.8367 H 0 0 0 0 0 0 1.7095 10.4379 0.9187 H 0 0 0 0 0 0 2.4168 8.4882 2.3039 H 0 0 0 0 0 0 2.5574 6.0317 2.4835 H 0 0 0 0 0 0 2.2888 5.7094 -1.8201 H 0 0 0 0 0 0 2.1494 8.1669 -1.9920 H 0 0 0 0 0 0 0.3977 3.7610 0.7209 H 0 0 0 0 0 0 0.9037 3.8477 -0.9529 H 0 0 0 0 0 0 3.4514 -0.6483 -0.2975 H 0 0 0 0 0 0 -0.5766 -2.2341 -2.1691 H 0 0 0 0 0 0 -0.8457 -4.7042 -2.2453 H 0 0 0 0 0 0 -2.0178 -4.7155 1.8938 H 0 0 0 0 0 0 -1.7525 -2.2444 1.9826 H 0 0 0 0 0 0 4.6556 4.0335 0.0831 H 0 0 0 0 0 0 3.6787 3.8752 -1.3621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03857654 > 8_S_5_28_10_9 > 4.51329 > 8.75458e-05 > 1 > 8_S_5_28_10_9 > 8_S_5_28_10_9 > ZINC03857654-2163 $$$$ ZINC03857655 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.4373 2.1491 0.1992 C 0 0 0 0 0 0 -0.1088 1.4281 0.1004 C 0 0 0 0 0 0 1.0947 2.1609 0.0774 C 0 0 0 0 0 0 2.3295 1.4902 -0.0126 C 0 0 0 0 0 0 2.3726 0.0801 -0.0796 C 0 0 0 0 0 0 1.1650 -0.6499 -0.0533 C 0 0 0 0 0 0 -0.0699 0.0208 0.0367 C 0 0 0 0 0 0 3.7033 -0.6520 -0.1746 C 0 0 2 0 0 0 3.4832 -1.7155 -0.2882 H 0 0 0 0 0 0 4.5327 -0.4945 1.1176 C 0 0 0 0 0 0 5.9466 -1.0358 0.9582 C 0 0 0 0 0 0 6.5411 -1.2512 -0.2382 C 0 0 0 0 0 0 7.9175 -1.8069 -0.2082 C 0 0 0 0 0 0 8.5413 -2.0792 0.8789 N 0 0 0 0 0 0 7.9073 -1.8492 2.1157 C 0 0 0 0 0 0 8.4057 -2.0810 3.2853 N 0 0 0 0 0 0 9.7031 -2.5905 3.3876 C 0 0 0 0 0 0 9.8920 -3.9086 3.8536 C 0 0 0 0 0 0 11.1913 -4.4352 3.9912 C 0 0 0 0 0 0 12.3099 -3.6428 3.6737 C 0 0 0 0 0 0 12.1307 -2.3220 3.2229 C 0 0 0 0 0 0 10.8320 -1.7944 3.0856 C 0 0 0 0 0 0 13.5581 -4.1495 3.8066 F 0 0 0 0 0 0 6.6171 -1.3290 2.1418 N 0 0 0 0 0 0 6.1646 -1.1692 3.0303 H 0 0 0 0 0 0 5.8478 -0.9439 -1.5087 C 0 0 0 0 0 0 6.3069 -1.2082 -2.6191 O 0 0 0 0 0 0 4.4994 -0.2255 -1.4240 C 0 0 0 0 0 0 -1.7177 2.2790 1.2446 H 0 0 0 0 0 0 -1.3824 3.1331 -0.2673 H 0 0 0 0 0 0 -2.2249 1.5846 -0.3007 H 0 0 0 0 0 0 1.0760 3.2401 0.1288 H 0 0 0 0 0 0 3.2417 2.0682 -0.0287 H 0 0 0 0 0 0 1.1748 -1.7291 -0.1020 H 0 0 0 0 0 0 -0.9868 -0.5506 0.0564 H 0 0 0 0 0 0 4.6193 0.5621 1.3752 H 0 0 0 0 0 0 4.0249 -0.9801 1.9525 H 0 0 0 0 0 0 8.3812 -1.9742 -1.1842 H 0 0 0 0 0 0 9.0376 -4.5205 4.1024 H 0 0 0 0 0 0 11.3334 -5.4462 4.3414 H 0 0 0 0 0 0 12.9913 -1.7160 2.9841 H 0 0 0 0 0 0 10.7015 -0.7793 2.7408 H 0 0 0 0 0 0 3.9256 -0.4387 -2.3263 H 0 0 0 0 0 0 4.6889 0.8474 -1.4145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03857655 > 8_R_5_28_10_9 > 4.51335 > 9.98501e-05 > 1 > 8_R_5_28_10_9 > 8_R_5_28_10_9 > ZINC03857655-2164 $$$$ ZINC03857798 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.2310 -8.6978 -0.8015 C 0 0 0 0 0 0 1.2200 -7.1936 -0.6242 C 0 0 0 0 0 0 0.5454 -6.6124 0.4675 C 0 0 0 0 0 0 0.5359 -5.2137 0.6300 C 0 0 0 0 0 0 1.2053 -4.3794 -0.2907 C 0 0 0 0 0 0 1.8697 -4.9677 -1.3937 C 0 0 0 0 0 0 1.8786 -6.3665 -1.5555 C 0 0 0 0 0 0 1.1322 -2.9759 -0.0740 N 0 0 0 0 0 0 1.9333 -2.0061 -0.5548 C 0 0 0 0 0 0 2.9567 -2.2046 -1.2041 O 0 0 0 0 0 0 1.5443 -0.6061 -0.1779 C 0 0 0 0 0 0 0.2353 -0.1371 -0.3558 C 0 0 0 0 0 0 -0.1426 1.1162 -0.0401 N 0 0 0 0 0 0 0.7968 1.9439 0.4373 C 0 0 0 0 0 0 2.0653 1.5992 0.6153 N 0 0 0 0 0 0 2.4599 0.3510 0.3031 C 0 0 0 0 0 0 3.9321 0.0596 0.5349 C 0 0 0 0 0 0 0.5063 3.2704 0.8110 N 0 0 0 0 0 0 -0.6354 3.8625 0.6411 C 0 0 0 0 0 0 -1.7962 3.3466 0.0738 N 0 0 0 0 0 0 -1.7902 2.3815 -0.2440 H 0 0 0 0 0 0 -2.8986 4.1065 -0.0255 C 0 0 0 0 0 0 -4.1437 3.7404 -0.5675 C 0 0 0 0 0 0 -5.1792 4.7032 -0.5734 C 0 0 0 0 0 0 -4.9647 6.0007 -0.0463 C 0 0 0 0 0 0 -3.7092 6.3564 0.4958 C 0 0 0 0 0 0 -2.6959 5.3843 0.4909 C 0 0 0 0 0 0 -1.0735 5.5714 1.0970 S 0 0 0 0 0 0 0.3874 -9.0104 -1.4171 H 0 0 0 0 0 0 2.1509 -9.0250 -1.2872 H 0 0 0 0 0 0 1.1617 -9.2051 0.1612 H 0 0 0 0 0 0 0.0328 -7.2366 1.1851 H 0 0 0 0 0 0 0.0141 -4.7909 1.4758 H 0 0 0 0 0 0 2.3753 -4.3642 -2.1328 H 0 0 0 0 0 0 2.3937 -6.7983 -2.4013 H 0 0 0 0 0 0 0.4206 -2.6867 0.5762 H 0 0 0 0 0 0 -0.5387 -0.7805 -0.7486 H 0 0 0 0 0 0 4.4432 -0.0728 -0.4187 H 0 0 0 0 0 0 4.4178 0.8777 1.0675 H 0 0 0 0 0 0 4.0589 -0.8483 1.1241 H 0 0 0 0 0 0 -4.3109 2.7524 -0.9709 H 0 0 0 0 0 0 -6.1449 4.4465 -0.9849 H 0 0 0 0 0 0 -5.7666 6.7250 -0.0586 H 0 0 0 0 0 0 -3.5302 7.3412 0.9012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC03857798 > -44.0323 > 8.37679e-05 > 1 > ZINC03857798-2165 $$$$ ZINC03857814 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 6.5070 -1.1993 1.5460 C 0 0 0 0 0 0 5.7523 -0.1702 0.7297 C 0 0 0 0 0 0 6.4559 0.7968 -0.0171 C 0 0 0 0 0 0 5.7530 1.7429 -0.7876 C 0 0 0 0 0 0 4.3447 1.7307 -0.8084 C 0 0 0 0 0 0 3.6327 0.7721 -0.0540 C 0 0 0 0 0 0 4.3423 -0.1836 0.7051 C 0 0 0 0 0 0 2.2181 0.7597 -0.0616 N 0 0 0 0 0 0 1.3255 1.8103 0.0141 C 0 0 0 0 0 0 0.0592 1.3376 -0.0350 C 0 0 0 0 0 0 0.2446 -0.0727 -0.1249 C 0 0 0 0 0 0 1.5338 -0.4097 -0.1295 N 0 0 0 0 0 0 -1.0644 2.3238 0.0241 C 0 0 0 0 0 0 -2.3035 2.0178 -0.0231 N 0 0 0 0 0 0 -2.7502 0.7028 -0.1333 C 0 0 0 0 0 0 -2.9729 0.1337 -1.4028 C 0 0 0 0 0 0 -3.4320 -1.1924 -1.5168 C 0 0 0 0 0 0 -3.6876 -1.9692 -0.3584 C 0 0 0 0 0 0 -3.4813 -1.3833 0.9114 C 0 0 0 0 0 0 -3.0227 -0.0566 1.0222 C 0 0 0 0 0 0 -3.7824 -2.2893 2.3512 Cl 0 0 0 0 0 0 -4.1316 -3.2748 -0.3948 O 0 0 0 0 0 0 -4.3621 -3.8760 -1.6599 C 0 0 0 0 0 0 -0.6894 3.7243 0.1436 N 0 0 0 0 0 0 0.5686 4.0626 0.2004 C 0 0 0 0 0 0 1.6206 3.1555 0.1417 N 0 0 0 0 0 0 2.5884 3.4266 0.2355 H 0 0 0 0 0 0 6.7052 -2.0854 0.9425 H 0 0 0 0 0 0 7.4600 -0.8001 1.8943 H 0 0 0 0 0 0 5.9303 -1.5025 2.4204 H 0 0 0 0 0 0 7.5368 0.8093 -0.0106 H 0 0 0 0 0 0 6.2973 2.4714 -1.3713 H 0 0 0 0 0 0 3.8186 2.4443 -1.4251 H 0 0 0 0 0 0 3.7960 -0.9269 1.2691 H 0 0 0 0 0 0 -0.4951 -0.8574 -0.1803 H 0 0 0 0 0 0 -2.7904 0.7166 -2.2945 H 0 0 0 0 0 0 -3.5831 -1.5890 -2.5084 H 0 0 0 0 0 0 -2.8779 0.3759 2.0012 H 0 0 0 0 0 0 -5.1304 -3.3425 -2.2212 H 0 0 0 0 0 0 -3.4471 -3.9238 -2.2518 H 0 0 0 0 0 0 -4.7123 -4.8977 -1.5129 H 0 0 0 0 0 0 0.8725 5.1061 0.3010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC03857814 > 19.0034 > 9.59171e-05 > 1 > ZINC03857814-2166 $$$$ ZINC03857856 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.5121 1.9107 -0.6770 C 0 0 0 0 0 0 -0.8582 2.0500 0.7952 C 0 0 0 0 0 0 0.1013 1.9617 1.8258 C 0 0 0 0 0 0 -0.4013 2.1602 3.1293 C 0 0 0 0 0 0 -1.7137 2.3510 3.3681 N 0 0 0 0 0 0 -2.5510 2.3832 2.3213 C 0 0 0 0 0 0 -2.1627 2.2398 1.0616 N 0 0 0 0 0 0 -3.9382 2.5569 2.4769 N 0 0 0 0 0 0 -4.5121 2.8411 3.6033 C 0 0 0 0 0 0 -4.0023 3.0424 4.8768 N 0 0 0 0 0 0 -3.0187 2.9579 5.1003 H 0 0 0 0 0 0 -4.9742 3.3103 5.7390 C 0 0 0 0 0 0 -4.9444 3.5760 7.1174 C 0 0 0 0 0 0 -6.1833 3.8267 7.7521 C 0 0 0 0 0 0 -7.3945 3.8062 7.0130 C 0 0 0 0 0 0 -7.3906 3.5343 5.6244 C 0 0 0 0 0 0 -6.1514 3.2880 5.0109 C 0 0 0 0 0 0 -5.8756 3.0017 3.7017 O 0 0 0 0 0 0 0.4841 2.1892 4.3639 C 0 0 0 0 0 0 1.5580 1.7345 1.5373 C 0 0 0 0 0 0 2.1643 2.4999 0.7933 O 0 0 0 0 0 0 2.0849 0.6323 2.1011 N 0 0 0 0 0 0 3.4271 0.1663 2.0626 C 0 0 0 0 0 0 3.6505 -1.1944 2.3659 C 0 0 0 0 0 0 4.9574 -1.7201 2.3679 C 0 0 0 0 0 0 6.0529 -0.8880 2.0752 C 0 0 0 0 0 0 5.8422 0.4714 1.7836 C 0 0 0 0 0 0 4.5367 1.0006 1.7805 C 0 0 0 0 0 0 7.3075 -1.3945 2.0799 F 0 0 0 0 0 0 0.0327 0.9850 -0.8599 H 0 0 0 0 0 0 0.1081 2.7476 -0.9981 H 0 0 0 0 0 0 -1.4105 1.9012 -1.2949 H 0 0 0 0 0 0 -4.0188 3.5907 7.6736 H 0 0 0 0 0 0 -6.2078 4.0367 8.8117 H 0 0 0 0 0 0 -8.3315 4.0004 7.5151 H 0 0 0 0 0 0 -8.3057 3.5157 5.0512 H 0 0 0 0 0 0 1.3603 2.8161 4.1963 H 0 0 0 0 0 0 -0.0509 2.5958 5.2224 H 0 0 0 0 0 0 0.8169 1.1841 4.6203 H 0 0 0 0 0 0 1.4279 0.0208 2.5582 H 0 0 0 0 0 0 2.8234 -1.8514 2.5916 H 0 0 0 0 0 0 5.1254 -2.7627 2.5933 H 0 0 0 0 0 0 6.6854 1.1090 1.5634 H 0 0 0 0 0 0 4.4118 2.0511 1.5634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03857856 > -34.9321 > 8.59929e-05 > 1 > ZINC03857856-2167 $$$$ ZINC03857887 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.1008 -0.2520 -1.3628 C 0 0 0 0 0 0 -0.9816 0.3103 -0.6616 C 0 0 0 0 0 0 -0.7755 1.4434 0.1474 C 0 0 0 0 0 0 0.5064 2.0151 0.2613 C 0 0 0 0 0 0 1.6071 1.4506 -0.4361 C 0 0 0 0 0 0 1.3845 0.3169 -1.2513 C 0 0 0 0 0 0 2.8556 1.9716 -0.3470 N 0 0 0 0 0 0 3.7240 2.1485 -1.5127 C 0 0 0 0 0 0 4.2704 3.5888 -1.5887 C 0 0 0 0 0 0 4.9231 3.9729 -0.3362 N 0 0 0 0 0 0 3.9856 3.8697 0.7819 C 0 0 0 0 0 0 3.4472 2.4331 0.9127 C 0 0 0 0 0 0 6.2850 3.7520 -0.1262 C 0 0 0 0 0 0 6.8037 3.2340 0.9266 N 0 0 0 0 0 0 8.1808 3.1647 0.7950 C 0 0 0 0 0 0 8.8811 2.6330 1.6534 O 0 0 0 0 0 0 8.6991 3.7558 -0.4508 C 0 0 0 0 0 0 9.9894 3.8711 -0.8380 C 0 0 0 0 0 0 11.2279 3.5780 -0.0978 C 0 0 0 0 0 0 11.4403 4.0395 1.2202 C 0 0 0 0 0 0 12.6419 3.7506 1.8957 C 0 0 0 0 0 0 13.6475 3.0040 1.2522 C 0 0 0 0 0 0 13.4496 2.5514 -0.0648 C 0 0 0 0 0 0 12.2460 2.8398 -0.7367 C 0 0 0 0 0 0 14.8152 2.7173 1.8940 O 0 0 0 0 0 0 7.3531 4.2699 -1.4520 S 0 0 0 0 0 0 0.6547 3.1269 1.0238 F 0 0 0 0 0 0 -0.0503 -1.1231 -1.9841 H 0 0 0 0 0 0 -1.9676 -0.1238 -0.7448 H 0 0 0 0 0 0 -1.6023 1.8864 0.6819 H 0 0 0 0 0 0 2.2059 -0.1377 -1.7845 H 0 0 0 0 0 0 4.5489 1.4373 -1.4475 H 0 0 0 0 0 0 3.1861 1.9235 -2.4346 H 0 0 0 0 0 0 3.4468 4.2800 -1.7720 H 0 0 0 0 0 0 4.9345 3.6849 -2.4467 H 0 0 0 0 0 0 3.1578 4.5605 0.6180 H 0 0 0 0 0 0 4.4596 4.1799 1.7146 H 0 0 0 0 0 0 2.7429 2.3676 1.7418 H 0 0 0 0 0 0 4.2668 1.7610 1.1718 H 0 0 0 0 0 0 10.1592 4.3183 -1.8065 H 0 0 0 0 0 0 10.6791 4.6194 1.7212 H 0 0 0 0 0 0 12.7781 4.1087 2.9052 H 0 0 0 0 0 0 14.2214 1.9804 -0.5597 H 0 0 0 0 0 0 12.1057 2.4839 -1.7467 H 0 0 0 0 0 0 14.8441 3.0329 2.7835 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 26 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03857887 > 37.5101 > 5.82658e-05 > 1 > ZINC03857887-2168 $$$$ ZINC03857888 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.5747 0.7510 -1.0818 C 0 0 0 0 0 0 1.4121 1.6705 -0.7529 C 0 0 0 0 0 0 0.2182 1.1172 -0.2397 C 0 0 0 0 0 0 -0.8738 1.9490 0.0752 C 0 0 0 0 0 0 -0.7684 3.3383 -0.1220 C 0 0 0 0 0 0 0.4153 3.9001 -0.6367 C 0 0 0 0 0 0 1.5124 3.0699 -0.9534 C 0 0 0 0 0 0 2.7831 3.6938 -1.5028 C 0 0 0 0 0 0 -2.1598 4.3987 0.2618 S 0 0 0 0 0 0 -2.9743 3.7239 1.2862 O 0 0 0 0 0 0 -1.6374 5.7447 0.5340 O 0 0 0 0 0 0 -3.0117 4.4081 -1.1683 N 0 0 0 0 0 0 -4.0662 5.1295 -1.4039 C 0 0 0 0 0 0 -4.8873 6.0044 -0.4831 C 0 0 0 0 0 0 -5.7351 6.8926 -0.9246 N 0 0 0 0 0 0 -5.9966 6.9921 -2.3016 C 0 0 0 0 0 0 -6.8741 7.9830 -2.7823 C 0 0 0 0 0 0 -7.1618 8.0662 -4.1595 C 0 0 0 0 0 0 -6.5750 7.1562 -5.0621 C 0 0 0 0 0 0 -5.6966 6.1607 -4.5907 C 0 0 0 0 0 0 -5.4138 6.0839 -3.2125 C 0 0 0 0 0 0 -4.5653 5.1778 -2.7010 N 0 0 0 0 0 0 -4.1408 4.5855 -3.3917 H 0 0 0 0 0 0 -4.7381 5.7298 0.8686 N 0 0 0 0 0 0 -5.3025 6.2059 1.9955 C 0 0 0 0 0 0 -5.6563 7.5671 2.1392 C 0 0 0 0 0 0 -6.2290 8.0300 3.3397 C 0 0 0 0 0 0 -6.4452 7.1391 4.4065 C 0 0 0 0 0 0 -6.0858 5.7854 4.2742 C 0 0 0 0 0 0 -5.5134 5.3205 3.0741 C 0 0 0 0 0 0 -6.9949 7.5838 5.5605 F 0 0 0 0 0 0 2.8346 0.8255 -2.1379 H 0 0 0 0 0 0 3.4506 1.0157 -0.4892 H 0 0 0 0 0 0 2.3322 -0.2909 -0.8708 H 0 0 0 0 0 0 0.1327 0.0513 -0.0834 H 0 0 0 0 0 0 -1.7894 1.5310 0.4673 H 0 0 0 0 0 0 0.4674 4.9699 -0.7814 H 0 0 0 0 0 0 3.0083 3.2960 -2.4925 H 0 0 0 0 0 0 2.6896 4.7767 -1.5917 H 0 0 0 0 0 0 3.6268 3.4857 -0.8445 H 0 0 0 0 0 0 -7.3305 8.6771 -2.0916 H 0 0 0 0 0 0 -7.8361 8.8287 -4.5213 H 0 0 0 0 0 0 -6.7988 7.2242 -6.1168 H 0 0 0 0 0 0 -5.2487 5.4719 -5.2915 H 0 0 0 0 0 0 -4.1829 4.9026 1.0828 H 0 0 0 0 0 0 -5.4893 8.2662 1.3325 H 0 0 0 0 0 0 -6.5012 9.0693 3.4447 H 0 0 0 0 0 0 -6.2499 5.1062 5.0971 H 0 0 0 0 0 0 -5.2411 4.2779 2.9917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 2 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03857888 > -3.52328 > 4.20316e-05 > 1 > ZINC03857888-2169 $$$$ ZINC03857895 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.4076 2.1278 2.1955 C 0 0 0 0 0 0 -0.2442 2.6876 0.8134 C 0 0 0 0 0 0 -1.1641 2.6324 -0.2742 C 0 0 0 0 0 0 -0.4954 3.3248 -1.2424 C 0 0 0 0 0 0 0.7460 3.7206 -0.7836 N 0 0 0 0 0 0 0.8808 3.3240 0.5060 N 0 0 0 0 0 0 1.7822 4.4468 -1.4218 C 0 0 0 0 0 0 2.1254 4.1932 -2.7689 C 0 0 0 0 0 0 3.1619 4.9194 -3.3880 C 0 0 0 0 0 0 3.8678 5.8988 -2.6631 C 0 0 0 0 0 0 3.5402 6.1482 -1.3166 C 0 0 0 0 0 0 2.5036 5.4223 -0.6977 C 0 0 0 0 0 0 -1.0871 3.7298 -2.8117 Cl 0 0 0 0 0 0 -2.4784 2.0550 -0.3071 C 0 0 0 0 0 0 -2.9568 1.1193 -1.1584 C 0 0 0 0 0 0 -2.3037 0.3452 -2.1917 C 0 0 0 0 0 0 -0.9883 0.2103 -2.4338 C 0 0 0 0 0 0 -3.2896 -0.3398 -2.8433 N 0 0 0 0 0 0 -3.1050 -1.2679 -3.1958 H 0 0 0 0 0 0 -4.5055 -0.1296 -2.2031 N 0 0 0 0 0 0 -4.3627 0.7338 -1.1680 C 0 0 0 0 0 0 -5.2496 1.1185 -0.4048 O 0 0 0 0 0 0 -5.6857 -0.7861 -2.6609 C 0 0 0 0 0 0 -6.7153 -1.1685 -1.7683 C 0 0 0 0 0 0 -7.8602 -1.8384 -2.2419 C 0 0 0 0 0 0 -7.9876 -2.1376 -3.6112 C 0 0 0 0 0 0 -6.9679 -1.7663 -4.5073 C 0 0 0 0 0 0 -5.8222 -1.0969 -4.0345 C 0 0 0 0 0 0 -0.8186 2.8772 2.8715 H 0 0 0 0 0 0 -1.0813 1.2711 2.1968 H 0 0 0 0 0 0 0.5474 1.7972 2.6047 H 0 0 0 0 0 0 1.6033 3.4352 -3.3335 H 0 0 0 0 0 0 3.4176 4.7220 -4.4189 H 0 0 0 0 0 0 4.6636 6.4548 -3.1377 H 0 0 0 0 0 0 4.0844 6.8942 -0.7558 H 0 0 0 0 0 0 2.2582 5.6134 0.3373 H 0 0 0 0 0 0 -3.1993 2.4870 0.3739 H 0 0 0 0 0 0 -0.2384 0.7211 -1.8510 H 0 0 0 0 0 0 -0.6300 -0.4344 -3.2228 H 0 0 0 0 0 0 -6.6374 -0.9555 -0.7119 H 0 0 0 0 0 0 -8.6414 -2.1214 -1.5513 H 0 0 0 0 0 0 -8.8681 -2.6490 -3.9735 H 0 0 0 0 0 0 -7.0665 -1.9905 -5.5596 H 0 0 0 0 0 0 -5.0571 -0.8079 -4.7401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03857895 > 63.6558 > 0.000109676 > 1 > ZINC03857895-2170 $$$$ ZINC03857896 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.3803 0.6066 -0.2326 C 0 0 0 0 0 0 1.8896 0.6531 -0.0736 C 0 0 0 0 0 0 1.0443 1.8007 -0.0317 C 0 0 0 0 0 0 -0.1880 1.2335 0.1307 C 0 0 0 0 0 0 -0.0833 -0.1433 0.1756 N 0 0 0 0 0 0 1.2205 -0.4891 0.0386 N 0 0 0 0 0 0 -1.0747 -1.1444 0.3220 C 0 0 0 0 0 0 -2.1166 -1.0070 1.2662 C 0 0 0 0 0 0 -3.0905 -2.0161 1.4024 C 0 0 0 0 0 0 -3.0256 -3.1722 0.6010 C 0 0 0 0 0 0 -1.9829 -3.3215 -0.3336 C 0 0 0 0 0 0 -1.0093 -2.3124 -0.4697 C 0 0 0 0 0 0 -1.6925 2.0640 0.2999 Cl 0 0 0 0 0 0 1.4163 3.1883 -0.1092 C 0 0 0 0 0 0 0.9961 4.1148 -1.0022 C 0 0 0 0 0 0 1.3211 5.5202 -1.0152 C 0 0 0 0 0 0 2.1479 6.1774 -0.1841 C 0 0 0 0 0 0 0.6391 6.0691 -2.0618 N 0 0 0 0 0 0 0.9756 6.8770 -2.5626 H 0 0 0 0 0 0 -0.0453 5.0768 -2.7521 N 0 0 0 0 0 0 0.1449 3.8680 -2.1674 C 0 0 0 0 0 0 -0.2798 2.7899 -2.5847 O 0 0 0 0 0 0 -0.8208 5.3921 -3.9071 C 0 0 0 0 0 0 -2.0036 4.6788 -4.2156 C 0 0 0 0 0 0 -2.7693 5.0171 -5.3482 C 0 0 0 0 0 0 -2.3649 6.0753 -6.1831 C 0 0 0 0 0 0 -1.1939 6.7958 -5.8833 C 0 0 0 0 0 0 -0.4274 6.4586 -4.7503 C 0 0 0 0 0 0 3.7372 1.4429 -0.8333 H 0 0 0 0 0 0 3.8760 0.6529 0.7366 H 0 0 0 0 0 0 3.6978 -0.3121 -0.7265 H 0 0 0 0 0 0 -2.1704 -0.1326 1.8973 H 0 0 0 0 0 0 -3.8858 -1.9036 2.1249 H 0 0 0 0 0 0 -3.7721 -3.9463 0.7061 H 0 0 0 0 0 0 -1.9268 -4.2096 -0.9461 H 0 0 0 0 0 0 -0.2079 -2.4299 -1.1851 H 0 0 0 0 0 0 2.0549 3.5420 0.6839 H 0 0 0 0 0 0 2.6643 5.6775 0.6219 H 0 0 0 0 0 0 2.3214 7.2384 -0.2906 H 0 0 0 0 0 0 -2.3378 3.8675 -3.5845 H 0 0 0 0 0 0 -3.6684 4.4621 -5.5738 H 0 0 0 0 0 0 -2.9528 6.3326 -7.0527 H 0 0 0 0 0 0 -0.8818 7.6066 -6.5254 H 0 0 0 0 0 0 0.4721 7.0193 -4.5493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03857896 > 66.4487 > 0.000139295 > 1 > ZINC03857896-2171 $$$$ ZINC03857907 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -10.0150 -0.7247 1.3054 C 0 0 0 0 0 0 -8.5002 -0.7631 1.4007 C 0 0 0 0 0 0 -7.8938 -1.4491 2.4761 C 0 0 0 0 0 0 -6.4908 -1.4978 2.5885 C 0 0 0 0 0 0 -5.6939 -0.8556 1.6232 C 0 0 0 0 0 0 -6.2874 -0.1721 0.5448 C 0 0 0 0 0 0 -7.6935 -0.1208 0.4285 C 0 0 0 0 0 0 -8.3170 0.6249 -0.7380 C 0 0 0 0 0 0 -3.9091 -0.9286 1.7541 S 0 0 0 0 0 0 -3.5711 -1.1493 3.1668 O 0 0 0 0 0 0 -3.3552 0.2447 1.0579 O 0 0 0 0 0 0 -3.5375 -2.2903 0.8716 N 0 0 0 0 0 0 -2.3496 -2.8037 0.7571 C 0 0 0 0 0 0 -1.0049 -2.2882 1.2190 C 0 0 0 0 0 0 0.0534 -3.0477 1.2953 N 0 0 0 0 0 0 0.0011 -4.3750 0.8370 C 0 0 0 0 0 0 1.1283 -5.2094 0.9646 C 0 0 0 0 0 0 1.0888 -6.5317 0.4786 C 0 0 0 0 0 0 -0.0778 -7.0247 -0.1402 C 0 0 0 0 0 0 -1.2103 -6.1973 -0.2735 C 0 0 0 0 0 0 -1.1634 -4.8765 0.2149 C 0 0 0 0 0 0 -2.2152 -4.0450 0.1448 N 0 0 0 0 0 0 -3.0335 -4.4607 -0.2625 H 0 0 0 0 0 0 -0.9578 -0.9246 1.4699 N 0 0 0 0 0 0 0.0186 -0.0650 1.8269 C 0 0 0 0 0 0 1.0463 -0.4335 2.7253 C 0 0 0 0 0 0 2.0415 0.4945 3.0895 C 0 0 0 0 0 0 2.0136 1.8005 2.5640 C 0 0 0 0 0 0 0.9882 2.1778 1.6775 C 0 0 0 0 0 0 -0.0069 1.2499 1.3136 C 0 0 0 0 0 0 0.9580 3.4348 1.1753 F 0 0 0 0 0 0 -10.3740 0.3042 1.3386 H 0 0 0 0 0 0 -10.3516 -1.1801 0.3738 H 0 0 0 0 0 0 -10.4810 -1.2666 2.1288 H 0 0 0 0 0 0 -8.5004 -1.9417 3.2227 H 0 0 0 0 0 0 -6.0208 -2.0211 3.4087 H 0 0 0 0 0 0 -5.6521 0.3094 -0.1845 H 0 0 0 0 0 0 -8.9502 1.4364 -0.3784 H 0 0 0 0 0 0 -7.5559 1.0592 -1.3870 H 0 0 0 0 0 0 -8.9255 -0.0486 -1.3418 H 0 0 0 0 0 0 2.0258 -4.8315 1.4322 H 0 0 0 0 0 0 1.9574 -7.1662 0.5796 H 0 0 0 0 0 0 -0.1030 -8.0390 -0.5110 H 0 0 0 0 0 0 -2.1005 -6.5867 -0.7446 H 0 0 0 0 0 0 -1.7977 -0.4086 1.2097 H 0 0 0 0 0 0 1.0773 -1.4300 3.1430 H 0 0 0 0 0 0 2.8244 0.2026 3.7737 H 0 0 0 0 0 0 2.7738 2.5161 2.8400 H 0 0 0 0 0 0 -0.7858 1.5630 0.6338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 2 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 49 1 0 0 0 M END > ZINC03857907 > 3.82271 > 4.19343e-05 > 1 > ZINC03857907-2172 $$$$ ZINC03857954 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.5808 9.8899 1.6963 C 0 0 0 0 0 0 -2.4337 9.2197 0.4530 O 0 0 0 0 0 0 -2.4404 7.8424 0.4529 C 0 0 0 0 0 0 -2.3672 7.2050 -0.8013 C 0 0 0 0 0 0 -2.3650 5.8007 -0.8982 C 0 0 0 0 0 0 -2.4233 5.0101 0.2679 C 0 0 0 0 0 0 -2.5114 5.6390 1.5258 C 0 0 0 0 0 0 -2.5161 7.0441 1.6214 C 0 0 0 0 0 0 -2.4059 3.6144 0.1825 N 0 0 0 0 0 0 -1.2758 2.9873 0.0998 C 0 0 0 0 0 0 -0.0769 3.7098 0.1047 N 0 0 0 0 0 0 -0.1142 4.7184 0.1729 H 0 0 0 0 0 0 1.1479 3.0580 0.0167 C 0 0 0 0 0 0 1.1996 1.7093 -0.0743 C 0 0 0 0 0 0 -0.0996 0.9905 -0.0728 C 0 0 0 0 0 0 -1.2331 1.5859 0.0076 N 0 0 0 0 0 0 2.4912 0.9946 -0.1714 C 0 0 0 0 0 0 2.5980 -0.2308 -0.1573 O 0 0 0 0 0 0 3.7575 1.8393 -0.3307 C 0 0 0 0 0 0 3.6527 3.1740 0.4339 C 0 0 2 0 0 0 3.5721 2.9249 1.4941 H 0 0 0 0 0 0 2.3771 3.9554 0.0530 C 0 0 0 0 0 0 4.9050 4.0217 0.2589 C 0 0 0 0 0 0 5.3227 4.4329 -1.0269 C 0 0 0 0 0 0 6.4818 5.2190 -1.1797 C 0 0 0 0 0 0 7.2302 5.5992 -0.0507 C 0 0 0 0 0 0 6.8196 5.1933 1.2323 C 0 0 0 0 0 0 5.6607 4.4072 1.3880 C 0 0 0 0 0 0 8.3431 6.3547 -0.1985 F 0 0 0 0 0 0 -3.5216 9.6273 2.1821 H 0 0 0 0 0 0 -1.7514 9.6681 2.3691 H 0 0 0 0 0 0 -2.5876 10.9664 1.5259 H 0 0 0 0 0 0 -2.3209 7.8030 -1.6996 H 0 0 0 0 0 0 -2.3202 5.3300 -1.8700 H 0 0 0 0 0 0 -2.5764 5.0401 2.4230 H 0 0 0 0 0 0 -2.5829 7.4840 2.6042 H 0 0 0 0 0 0 -0.0366 -0.0985 -0.1465 H 0 0 0 0 0 0 3.9144 2.0134 -1.3947 H 0 0 0 0 0 0 4.6133 1.2662 0.0274 H 0 0 0 0 0 0 2.4893 4.3869 -0.9427 H 0 0 0 0 0 0 2.2251 4.7891 0.7406 H 0 0 0 0 0 0 4.7592 4.1508 -1.9042 H 0 0 0 0 0 0 6.8018 5.5336 -2.1620 H 0 0 0 0 0 0 7.3981 5.4879 2.0953 H 0 0 0 0 0 0 5.3601 4.1046 2.3807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03857954 > 20_S_23_19_22_21 > 8.52742 > 9.42049e-05 > 1 > 20_S_23_19_22_21 > 20_S_23_19_22_21 > ZINC03857954-2173 $$$$ ZINC03857955 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.1274 -1.3726 -8.7093 C 0 0 0 0 0 0 -1.8676 -1.7433 -8.1688 O 0 0 0 0 0 0 -1.8518 -2.4887 -7.0108 C 0 0 0 0 0 0 -0.5915 -2.9045 -6.5379 C 0 0 0 0 0 0 -0.4782 -3.6675 -5.3604 C 0 0 0 0 0 0 -1.6319 -4.0158 -4.6283 C 0 0 0 0 0 0 -2.8977 -3.6167 -5.1016 C 0 0 0 0 0 0 -3.0100 -2.8556 -6.2813 C 0 0 0 0 0 0 -1.5280 -4.7601 -3.4490 N 0 0 0 0 0 0 -1.2843 -4.1604 -2.3272 C 0 0 0 0 0 0 -1.1355 -2.7689 -2.2998 N 0 0 0 0 0 0 -1.2165 -2.2514 -3.1653 H 0 0 0 0 0 0 -0.8715 -2.1041 -1.1077 C 0 0 0 0 0 0 -0.7567 -2.7952 0.0495 C 0 0 0 0 0 0 -0.9249 -4.2680 -0.0338 C 0 0 0 0 0 0 -1.1680 -4.8876 -1.1305 N 0 0 0 0 0 0 -0.4790 -2.1087 1.3302 C 0 0 0 0 0 0 -0.2705 -2.6965 2.3905 O 0 0 0 0 0 0 -0.4871 -0.5783 1.3296 C 0 0 0 0 0 0 0.0404 -0.0052 -0.0011 C 0 0 1 0 0 0 1.0847 -0.3132 -0.0854 H 0 0 0 0 0 0 -0.7065 -0.5946 -1.2166 C 0 0 0 0 0 0 0.0121 1.5169 -0.0081 C 0 0 0 0 0 0 -1.2023 2.2158 0.1755 C 0 0 0 0 0 0 -1.2197 3.6244 0.1654 C 0 0 0 0 0 0 -0.0260 4.3434 -0.0283 C 0 0 0 0 0 0 1.1863 3.6536 -0.2123 C 0 0 0 0 0 0 1.2066 2.2448 -0.2027 C 0 0 0 0 0 0 -0.0442 5.6964 -0.0385 F 0 0 0 0 0 0 -3.7326 -2.2485 -8.9473 H 0 0 0 0 0 0 -3.6792 -0.7257 -8.0262 H 0 0 0 0 0 0 -2.9726 -0.8182 -9.6348 H 0 0 0 0 0 0 0.2975 -2.6411 -7.0919 H 0 0 0 0 0 0 0.4963 -3.9872 -5.0199 H 0 0 0 0 0 0 -3.7882 -3.8965 -4.5569 H 0 0 0 0 0 0 -3.9981 -2.5697 -6.6066 H 0 0 0 0 0 0 -0.8290 -4.8083 0.9119 H 0 0 0 0 0 0 0.1206 -0.2201 2.1611 H 0 0 0 0 0 0 -1.5081 -0.2472 1.5165 H 0 0 0 0 0 0 -1.7075 -0.1658 -1.2810 H 0 0 0 0 0 0 -0.1916 -0.3293 -2.1415 H 0 0 0 0 0 0 -2.1280 1.6795 0.3243 H 0 0 0 0 0 0 -2.1473 4.1594 0.3060 H 0 0 0 0 0 0 2.0996 4.2106 -0.3605 H 0 0 0 0 0 0 2.1466 1.7315 -0.3456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03857955 > 20_R_23_19_22_21 > 8.52405 > 8.26216e-05 > 1 > 20_R_23_19_22_21 > 20_R_23_19_22_21 > ZINC03857955-2174 $$$$ ZINC03857959 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.9941 2.0103 3.3236 C 0 0 0 0 0 0 0.8155 1.3726 2.0681 O 0 0 0 0 0 0 0.3138 2.1177 1.0210 C 0 0 0 0 0 0 0.2546 3.5342 1.0399 C 0 0 0 0 0 0 -0.2564 4.2467 -0.0611 C 0 0 0 0 0 0 -0.7180 3.5544 -1.1939 C 0 0 0 0 0 0 -0.6619 2.1497 -1.2252 C 0 0 0 0 0 0 -0.1375 1.4251 -0.1351 C 0 0 0 0 0 0 -0.1310 0.0240 -0.2255 N 0 0 0 0 0 0 0.9786 -0.6407 -0.2889 C 0 0 0 0 0 0 2.2021 0.0357 -0.2588 N 0 0 0 0 0 0 2.1963 1.0362 -0.1166 H 0 0 0 0 0 0 3.4039 -0.6603 -0.3026 C 0 0 0 0 0 0 3.4088 -2.0092 -0.4004 C 0 0 0 0 0 0 2.0845 -2.6783 -0.4495 C 0 0 0 0 0 0 0.9719 -2.0419 -0.3993 N 0 0 0 0 0 0 4.6760 -2.7709 -0.4532 C 0 0 0 0 0 0 4.7365 -3.9999 -0.4529 O 0 0 0 0 0 0 5.9784 -1.9727 -0.5468 C 0 0 0 0 0 0 5.8889 -0.6423 0.2272 C 0 0 2 0 0 0 5.7514 -0.8979 1.2799 H 0 0 0 0 0 0 4.6621 0.1901 -0.2017 C 0 0 0 0 0 0 7.1779 0.1594 0.1178 C 0 0 0 0 0 0 7.6671 0.5675 -1.1432 C 0 0 0 0 0 0 8.8597 1.3106 -1.2364 C 0 0 0 0 0 0 9.5711 1.6510 -0.0704 C 0 0 0 0 0 0 9.0887 1.2478 1.1892 C 0 0 0 0 0 0 7.8959 0.5047 1.2833 C 0 0 0 0 0 0 1.8074 2.7359 3.2889 H 0 0 0 0 0 0 0.0801 2.5047 3.6559 H 0 0 0 0 0 0 1.2535 1.2613 4.0716 H 0 0 0 0 0 0 0.5965 4.1013 1.8915 H 0 0 0 0 0 0 -0.3009 5.3258 -0.0333 H 0 0 0 0 0 0 -1.1212 4.0972 -2.0366 H 0 0 0 0 0 0 -1.0267 1.6195 -2.0933 H 0 0 0 0 0 0 2.1093 -3.7683 -0.5312 H 0 0 0 0 0 0 6.7959 -2.5801 -0.1574 H 0 0 0 0 0 0 6.1894 -1.7938 -1.6006 H 0 0 0 0 0 0 4.8349 0.6267 -1.1863 H 0 0 0 0 0 0 4.5099 1.0219 0.4881 H 0 0 0 0 0 0 7.1319 0.3146 -2.0468 H 0 0 0 0 0 0 9.2298 1.6196 -2.2034 H 0 0 0 0 0 0 10.4866 2.2204 -0.1420 H 0 0 0 0 0 0 9.6348 1.5082 2.0844 H 0 0 0 0 0 0 7.5391 0.2025 2.2574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03857959 > 20_S_23_19_22_21 > 11.6748 > 7.09634e-05 > 1 > 20_S_23_19_22_21 > 20_S_23_19_22_21 > ZINC03857959-2175 $$$$ ZINC03857960 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.3971 0.1236 -3.5185 C 0 0 0 0 0 0 -1.9133 0.6098 -2.2758 O 0 0 0 0 0 0 -2.7813 0.6443 -1.2041 C 0 0 0 0 0 0 -4.0175 -0.0499 -1.1885 C 0 0 0 0 0 0 -4.8609 0.0099 -0.0632 C 0 0 0 0 0 0 -4.4828 0.7661 1.0597 C 0 0 0 0 0 0 -3.2580 1.4567 1.0568 C 0 0 0 0 0 0 -2.3971 1.3918 -0.0581 C 0 0 0 0 0 0 -1.1993 2.1218 -0.0020 N 0 0 0 0 0 0 -0.0505 1.5252 0.0365 C 0 0 0 0 0 0 0.0138 0.1285 0.0141 N 0 0 0 0 0 0 -0.8451 -0.3926 -0.0959 H 0 0 0 0 0 0 1.2370 -0.5303 0.0351 C 0 0 0 0 0 0 2.3905 0.1729 0.0996 C 0 0 0 0 0 0 2.2677 1.6518 0.1414 C 0 0 0 0 0 0 1.1418 2.2658 0.1130 N 0 0 0 0 0 0 3.7042 -0.5067 0.1217 C 0 0 0 0 0 0 4.7748 0.0780 0.2834 O 0 0 0 0 0 0 3.7220 -2.0201 -0.1049 C 0 0 0 0 0 0 2.4751 -2.7018 0.4932 C 0 0 1 0 0 0 2.5188 -2.5482 1.5734 H 0 0 0 0 0 0 1.1680 -2.0501 -0.0057 C 0 0 0 0 0 0 2.4831 -4.2036 0.2458 C 0 0 0 0 0 0 2.5197 -4.7163 -1.0701 C 0 0 0 0 0 0 2.5251 -6.1071 -1.2912 C 0 0 0 0 0 0 2.4935 -6.9946 -0.1990 C 0 0 0 0 0 0 2.4561 -6.4900 1.1147 C 0 0 0 0 0 0 2.4506 -5.0992 1.3367 C 0 0 0 0 0 0 -3.3071 0.6415 -3.8249 H 0 0 0 0 0 0 -1.6449 0.2970 -4.2879 H 0 0 0 0 0 0 -2.5859 -0.9497 -3.4792 H 0 0 0 0 0 0 -4.3440 -0.6385 -2.0315 H 0 0 0 0 0 0 -5.8027 -0.5194 -0.0647 H 0 0 0 0 0 0 -5.1326 0.8235 1.9210 H 0 0 0 0 0 0 -2.9742 2.0454 1.9175 H 0 0 0 0 0 0 3.2107 2.2022 0.1959 H 0 0 0 0 0 0 4.6272 -2.4353 0.3391 H 0 0 0 0 0 0 3.7835 -2.1989 -1.1778 H 0 0 0 0 0 0 0.3189 -2.4127 0.5759 H 0 0 0 0 0 0 0.9827 -2.3352 -1.0422 H 0 0 0 0 0 0 2.5433 -4.0479 -1.9184 H 0 0 0 0 0 0 2.5542 -6.4940 -2.2997 H 0 0 0 0 0 0 2.4984 -8.0617 -0.3685 H 0 0 0 0 0 0 2.4322 -7.1708 1.9535 H 0 0 0 0 0 0 2.4218 -4.7279 2.3510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03857960 > 20_R_23_19_22_21 > 11.7097 > 0.000129105 > 1 > 20_R_23_19_22_21 > 20_R_23_19_22_21 > ZINC03857960-2176 $$$$ ZINC03857972 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.1413 -4.8097 5.9553 C 0 0 0 0 0 0 2.0648 -4.1380 4.5802 C 0 0 0 0 0 0 1.2369 -2.8682 4.6157 C 0 0 0 0 0 0 1.8492 -1.6307 4.9022 C 0 0 0 0 0 0 1.0784 -0.4531 4.9454 C 0 0 0 0 0 0 -0.3091 -0.5021 4.6949 C 0 0 0 0 0 0 -0.9231 -1.7435 4.4265 C 0 0 0 0 0 0 -0.1528 -2.9214 4.3832 C 0 0 0 0 0 0 -1.0714 0.6705 4.7170 N 0 0 0 0 0 0 -1.2224 1.3568 3.6289 C 0 0 0 0 0 0 -0.6225 0.9188 2.4427 N 0 0 0 0 0 0 -0.0772 0.0665 2.4577 H 0 0 0 0 0 0 -0.7704 1.6370 1.2617 C 0 0 0 0 0 0 -1.4991 2.7760 1.2416 C 0 0 0 0 0 0 -2.1144 3.1970 2.5257 C 0 0 0 0 0 0 -1.9824 2.5387 3.6190 N 0 0 0 0 0 0 -1.6678 3.5572 -0.0029 C 0 0 0 0 0 0 -2.3973 4.5437 -0.0977 O 0 0 0 0 0 0 -0.8599 3.1210 -1.2274 C 0 0 0 0 0 0 -0.6740 1.5917 -1.2803 C 0 0 2 0 0 0 -1.6725 1.1616 -1.3816 H 0 0 0 0 0 0 -0.0877 1.0429 0.0379 C 0 0 0 0 0 0 0.1194 1.1639 -2.4758 C 0 0 0 0 0 0 -0.2933 0.3493 -3.5000 C 0 0 0 0 0 0 0.7105 0.1371 -4.4898 C 0 0 0 0 0 0 1.8792 0.7935 -4.2083 C 0 0 0 0 0 0 1.7697 1.6877 -2.7188 S 0 0 0 0 0 0 2.5949 -4.1458 6.6919 H 0 0 0 0 0 0 1.1483 -5.0785 6.3167 H 0 0 0 0 0 0 2.7393 -5.7201 5.9131 H 0 0 0 0 0 0 1.6358 -4.8280 3.8525 H 0 0 0 0 0 0 3.0689 -3.9039 4.2242 H 0 0 0 0 0 0 2.9102 -1.5806 5.0995 H 0 0 0 0 0 0 1.5522 0.4912 5.1728 H 0 0 0 0 0 0 -1.9890 -1.7917 4.2547 H 0 0 0 0 0 0 -0.6354 -3.8665 4.1804 H 0 0 0 0 0 0 -2.6992 4.1199 2.4883 H 0 0 0 0 0 0 0.1073 3.6222 -1.1923 H 0 0 0 0 0 0 -1.3658 3.4699 -2.1279 H 0 0 0 0 0 0 -0.1483 -0.0465 0.0542 H 0 0 0 0 0 0 0.9708 1.2990 0.1046 H 0 0 0 0 0 0 -1.2735 -0.0992 -3.5755 H 0 0 0 0 0 0 0.5408 -0.4802 -5.3606 H 0 0 0 0 0 0 2.7957 0.8097 -4.7812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC03857972 > 20_S_23_19_22_21 > -0.482136 > 0.00010232 > 1 > 20_S_23_19_22_21 > 20_S_23_19_22_21 > ZINC03857972-2177 $$$$ ZINC03857973 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.6310 -0.9704 -9.4580 C 0 0 0 0 0 0 -3.7482 -0.6263 -8.2537 C 0 0 0 0 0 0 -4.2978 -1.2057 -6.9649 C 0 0 0 0 0 0 -3.9175 -2.4987 -6.5501 C 0 0 0 0 0 0 -4.4362 -3.0406 -5.3584 C 0 0 0 0 0 0 -5.3329 -2.2915 -4.5681 C 0 0 0 0 0 0 -5.7266 -1.0054 -4.9939 C 0 0 0 0 0 0 -5.2083 -0.4628 -6.1854 C 0 0 0 0 0 0 -5.8314 -2.8221 -3.3737 N 0 0 0 0 0 0 -5.1972 -2.6095 -2.2646 C 0 0 0 0 0 0 -4.0202 -1.8521 -2.2717 N 0 0 0 0 0 0 -3.6840 -1.4816 -3.1513 H 0 0 0 0 0 0 -3.3208 -1.6107 -1.0949 C 0 0 0 0 0 0 -3.7701 -2.1058 0.0806 C 0 0 0 0 0 0 -5.0224 -2.9022 0.0339 C 0 0 0 0 0 0 -5.6725 -3.1293 -1.0486 N 0 0 0 0 0 0 -3.0434 -1.8594 1.3450 C 0 0 0 0 0 0 -3.3544 -2.3658 2.4226 O 0 0 0 0 0 0 -1.8568 -0.8937 1.3027 C 0 0 0 0 0 0 -1.0970 -0.9724 -0.0362 C 0 0 1 0 0 0 -0.6929 -1.9846 -0.1041 H 0 0 0 0 0 0 -2.0453 -0.7931 -1.2410 C 0 0 0 0 0 0 0.0619 -0.0254 -0.0803 C 0 0 0 0 0 0 1.3896 -0.3417 -0.2220 C 0 0 0 0 0 0 2.2429 0.8003 -0.2258 C 0 0 0 0 0 0 1.5547 1.9763 -0.0869 C 0 0 0 0 0 0 -0.1590 1.7038 0.0522 S 0 0 0 0 0 0 -4.7077 -2.0498 -9.5929 H 0 0 0 0 0 0 -5.6406 -0.5788 -9.3294 H 0 0 0 0 0 0 -4.2229 -0.5471 -10.3758 H 0 0 0 0 0 0 -3.6608 0.4564 -8.1540 H 0 0 0 0 0 0 -2.7366 -1.0009 -8.4150 H 0 0 0 0 0 0 -3.2345 -3.0838 -7.1486 H 0 0 0 0 0 0 -4.1466 -4.0349 -5.0496 H 0 0 0 0 0 0 -6.4297 -0.4341 -4.4045 H 0 0 0 0 0 0 -5.5204 0.5216 -6.5026 H 0 0 0 0 0 0 -5.3687 -3.2933 0.9943 H 0 0 0 0 0 0 -1.1849 -1.1220 2.1305 H 0 0 0 0 0 0 -2.2338 0.1152 1.4690 H 0 0 0 0 0 0 -2.3423 0.2536 -1.3228 H 0 0 0 0 0 0 -1.5300 -1.0463 -2.1689 H 0 0 0 0 0 0 1.7780 -1.3452 -0.3218 H 0 0 0 0 0 0 3.3158 0.7185 -0.3282 H 0 0 0 0 0 0 1.9451 2.9837 -0.0560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC03857973 > 20_R_23_19_22_21 > -0.482135 > 6.69191e-05 > 1 > 20_R_23_19_22_21 > 20_R_23_19_22_21 > ZINC03857973-2178 $$$$ ZINC03858001 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.4408 9.3512 0.4467 C 0 0 0 0 0 0 -2.4387 7.8386 0.3679 C 0 0 0 0 0 0 -2.4845 7.1947 -0.8855 C 0 0 0 0 0 0 -2.4923 5.7885 -0.9580 C 0 0 0 0 0 0 -2.4463 5.0155 0.2212 C 0 0 0 0 0 0 -2.4189 5.6619 1.4748 C 0 0 0 0 0 0 -2.4111 7.0680 1.5483 C 0 0 0 0 0 0 -2.4317 3.6187 0.1480 N 0 0 0 0 0 0 -1.2998 2.9928 0.0827 C 0 0 0 0 0 0 -0.1036 3.7195 0.0852 N 0 0 0 0 0 0 -0.1490 4.7291 0.1410 H 0 0 0 0 0 0 1.1243 3.0715 0.0169 C 0 0 0 0 0 0 1.1815 1.7219 -0.0543 C 0 0 0 0 0 0 -0.1152 0.9983 -0.0535 C 0 0 0 0 0 0 -1.2516 1.5903 0.0093 N 0 0 0 0 0 0 2.4765 1.0108 -0.1305 C 0 0 0 0 0 0 2.5878 -0.2139 -0.0989 O 0 0 0 0 0 0 3.7410 1.8580 -0.2906 C 0 0 0 0 0 0 3.6248 3.2031 0.4539 C 0 0 2 0 0 0 3.5361 2.9689 1.5168 H 0 0 0 0 0 0 2.3496 3.9742 0.0510 C 0 0 0 0 0 0 4.8753 4.0533 0.2773 C 0 0 0 0 0 0 5.3033 4.4460 -1.0110 C 0 0 0 0 0 0 6.4605 5.2346 -1.1652 C 0 0 0 0 0 0 7.1965 5.6360 -0.0354 C 0 0 0 0 0 0 6.7754 5.2486 1.2500 C 0 0 0 0 0 0 5.6185 4.4600 1.4071 C 0 0 0 0 0 0 8.3073 6.3942 -0.1847 F 0 0 0 0 0 0 -3.4647 9.7224 0.4964 H 0 0 0 0 0 0 -1.9069 9.6967 1.3324 H 0 0 0 0 0 0 -1.9591 9.7883 -0.4284 H 0 0 0 0 0 0 -2.5228 7.7746 -1.7964 H 0 0 0 0 0 0 -2.5350 5.3004 -1.9213 H 0 0 0 0 0 0 -2.4051 5.0763 2.3831 H 0 0 0 0 0 0 -2.3926 7.5501 2.5151 H 0 0 0 0 0 0 -0.0476 -0.0914 -0.1116 H 0 0 0 0 0 0 3.9065 2.0175 -1.3556 H 0 0 0 0 0 0 4.5957 1.2933 0.0830 H 0 0 0 0 0 0 2.4686 4.3920 -0.9496 H 0 0 0 0 0 0 2.1882 4.8168 0.7255 H 0 0 0 0 0 0 4.7493 4.1475 -1.8888 H 0 0 0 0 0 0 6.7885 5.5349 -2.1494 H 0 0 0 0 0 0 7.3444 5.5594 2.1137 H 0 0 0 0 0 0 5.3096 4.1718 2.4016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03858001 > 19_S_22_18_21_20 > 7.75458 > 7.36774e-05 > 1 > 19_S_22_18_21_20 > 19_S_22_18_21_20 > ZINC03858001-2179 $$$$ ZINC03858002 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.1306 -0.0494 0.0181 C 0 0 0 0 0 0 -0.0942 1.4646 -0.0048 C 0 0 0 0 0 0 -0.0965 2.1913 1.2034 C 0 0 0 0 0 0 -0.0529 3.5986 1.1819 C 0 0 0 0 0 0 -0.0149 4.2901 -0.0471 C 0 0 0 0 0 0 0.0056 3.5604 -1.2543 C 0 0 0 0 0 0 -0.0379 2.1531 -1.2338 C 0 0 0 0 0 0 0.0060 5.6886 -0.0686 N 0 0 0 0 0 0 -1.1098 6.3451 -0.1071 C 0 0 0 0 0 0 -2.3242 5.6494 -0.1262 N 0 0 0 0 0 0 -2.3043 4.6376 -0.1117 H 0 0 0 0 0 0 -3.5352 6.3304 -0.1685 C 0 0 0 0 0 0 -3.5580 7.6828 -0.1910 C 0 0 0 0 0 0 -2.2432 8.3726 -0.1695 C 0 0 0 0 0 0 -1.1223 7.7500 -0.1305 N 0 0 0 0 0 0 -4.8348 8.4289 -0.2334 C 0 0 0 0 0 0 -4.9097 9.6510 -0.3529 O 0 0 0 0 0 0 -6.1293 7.6259 -0.0860 C 0 0 0 0 0 0 -6.0118 6.2306 -0.7314 C 0 0 1 0 0 0 -5.8606 6.3894 -1.8012 H 0 0 0 0 0 0 -4.7819 5.4579 -0.2089 C 0 0 0 0 0 0 -7.2934 5.4254 -0.5667 C 0 0 0 0 0 0 -7.7996 5.1323 0.7197 C 0 0 0 0 0 0 -8.9851 4.3847 0.8630 C 0 0 0 0 0 0 -9.6715 3.9252 -0.2759 C 0 0 0 0 0 0 -9.1724 4.2133 -1.5594 C 0 0 0 0 0 0 -7.9871 4.9607 -1.7056 C 0 0 0 0 0 0 -10.8095 3.2064 -0.1369 F 0 0 0 0 0 0 0.8837 -0.4481 0.0493 H 0 0 0 0 0 0 -0.6699 -0.4137 0.8930 H 0 0 0 0 0 0 -0.6265 -0.4415 -0.8702 H 0 0 0 0 0 0 -0.1227 1.6744 2.1518 H 0 0 0 0 0 0 -0.0474 4.1502 2.1113 H 0 0 0 0 0 0 0.0563 4.0826 -2.1992 H 0 0 0 0 0 0 -0.0188 1.6067 -2.1657 H 0 0 0 0 0 0 -2.2831 9.4650 -0.1882 H 0 0 0 0 0 0 -6.3552 7.5437 0.9766 H 0 0 0 0 0 0 -6.9469 8.1845 -0.5427 H 0 0 0 0 0 0 -4.9652 5.1124 0.8095 H 0 0 0 0 0 0 -4.6090 4.5674 -0.8156 H 0 0 0 0 0 0 -7.2845 5.4764 1.6045 H 0 0 0 0 0 0 -9.3729 4.1604 1.8457 H 0 0 0 0 0 0 -9.7036 3.8582 -2.4301 H 0 0 0 0 0 0 -7.6182 5.1726 -2.6989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03858002 > 19_R_22_18_21_20 > 7.75458 > 0.00010516 > 1 > 19_R_22_18_21_20 > 19_R_22_18_21_20 > ZINC03858002-2180 $$$$ ZINC03858016 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.0843 -0.2338 -1.3392 C 0 0 0 0 0 0 -0.9958 0.3497 -0.6520 C 0 0 0 0 0 0 -0.7825 1.4931 0.1405 C 0 0 0 0 0 0 0.5045 2.0539 0.2520 C 0 0 0 0 0 0 1.6028 1.4679 -0.4312 C 0 0 0 0 0 0 1.3730 0.3241 -1.2301 C 0 0 0 0 0 0 2.8561 1.9778 -0.3440 N 0 0 0 0 0 0 3.7301 2.1317 -1.5088 C 0 0 0 0 0 0 4.2841 3.5678 -1.6052 C 0 0 0 0 0 0 4.9339 3.9683 -0.3562 N 0 0 0 0 0 0 3.9915 3.8873 0.7597 C 0 0 0 0 0 0 3.4454 2.4556 0.9106 C 0 0 0 0 0 0 6.2939 3.7446 -0.1372 C 0 0 0 0 0 0 6.8062 3.2422 0.9262 N 0 0 0 0 0 0 8.1833 3.1638 0.8010 C 0 0 0 0 0 0 8.8774 2.6434 1.6712 O 0 0 0 0 0 0 8.7096 3.7326 -0.4518 C 0 0 0 0 0 0 10.0018 3.8377 -0.8363 C 0 0 0 0 0 0 11.2401 3.5540 -0.0902 C 0 0 0 0 0 0 12.2656 2.8251 -0.7286 C 0 0 0 0 0 0 13.4706 2.5460 -0.0548 C 0 0 0 0 0 0 13.6610 2.9981 1.2644 C 0 0 0 0 0 0 12.6475 3.7309 1.9081 C 0 0 0 0 0 0 11.4444 4.0133 1.2305 C 0 0 0 0 0 0 12.8402 4.1642 3.1865 O 0 0 0 0 0 0 7.3697 4.2350 -1.4672 S 0 0 0 0 0 0 0.6601 3.1758 0.9980 F 0 0 0 0 0 0 -0.0725 -1.1128 -1.9477 H 0 0 0 0 0 0 -1.9857 -0.0759 -0.7334 H 0 0 0 0 0 0 -1.6074 1.9523 0.6641 H 0 0 0 0 0 0 2.1924 -0.1466 -1.7521 H 0 0 0 0 0 0 4.5510 1.4173 -1.4289 H 0 0 0 0 0 0 3.1948 1.8949 -2.4293 H 0 0 0 0 0 0 3.4648 4.2602 -1.8026 H 0 0 0 0 0 0 4.9520 3.6471 -2.4620 H 0 0 0 0 0 0 3.1677 4.5794 0.5816 H 0 0 0 0 0 0 4.4631 4.2097 1.6893 H 0 0 0 0 0 0 2.7377 2.4062 1.7380 H 0 0 0 0 0 0 4.2606 1.7834 1.1832 H 0 0 0 0 0 0 10.1742 4.2689 -1.8116 H 0 0 0 0 0 0 12.1292 2.4710 -1.7404 H 0 0 0 0 0 0 14.2494 1.9834 -0.5481 H 0 0 0 0 0 0 14.5836 2.7827 1.7838 H 0 0 0 0 0 0 10.6719 4.5875 1.7197 H 0 0 0 0 0 0 12.0723 4.5614 3.5671 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 26 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03858016 > 41.5304 > 4.84734e-05 > 1 > ZINC03858016-2181 $$$$ ZINC03858033 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.0784 -2.8245 -0.1033 C 0 0 0 0 0 0 1.3194 -2.1978 -0.0662 C 0 0 0 0 0 0 1.2597 -0.6840 -0.0047 C 0 0 0 0 0 0 1.2110 -0.0267 1.2419 C 0 0 0 0 0 0 1.1444 1.3787 1.2986 C 0 0 0 0 0 0 1.1338 2.1384 0.1099 C 0 0 0 0 0 0 1.1639 1.4784 -1.1365 C 0 0 0 0 0 0 1.2305 0.0731 -1.1939 C 0 0 0 0 0 0 1.0896 3.5353 0.1668 N 0 0 0 0 0 0 2.1945 4.2100 0.2018 C 0 0 0 0 0 0 3.4206 3.5352 0.1831 N 0 0 0 0 0 0 3.4176 2.5241 0.1398 H 0 0 0 0 0 0 4.6206 4.2361 0.2188 C 0 0 0 0 0 0 4.6209 5.5877 0.2734 C 0 0 0 0 0 0 3.2945 6.2550 0.2909 C 0 0 0 0 0 0 2.1837 5.6140 0.2581 N 0 0 0 0 0 0 5.8854 6.3545 0.3149 C 0 0 0 0 0 0 5.9431 7.5824 0.2671 O 0 0 0 0 0 0 7.1882 5.5643 0.4588 C 0 0 0 0 0 0 7.1151 4.2064 -0.2677 C 0 0 2 0 0 0 6.9952 4.4235 -1.3312 H 0 0 0 0 0 0 5.8827 3.3864 0.1700 C 0 0 0 0 0 0 8.4044 3.4128 -0.1070 C 0 0 0 0 0 0 8.8746 3.0547 1.1766 C 0 0 0 0 0 0 10.0675 2.3183 1.3162 C 0 0 0 0 0 0 10.7974 1.9349 0.1762 C 0 0 0 0 0 0 10.3344 2.2879 -1.1047 C 0 0 0 0 0 0 9.1417 3.0243 -1.2471 C 0 0 0 0 0 0 11.9426 1.2268 0.3114 F 0 0 0 0 0 0 -0.6523 -2.5572 0.7845 H 0 0 0 0 0 0 -0.6379 -2.4851 -0.9756 H 0 0 0 0 0 0 -0.0184 -3.9120 -0.1473 H 0 0 0 0 0 0 1.8863 -2.5010 -0.9473 H 0 0 0 0 0 0 1.8721 -2.5724 0.7964 H 0 0 0 0 0 0 1.2142 -0.5975 2.1591 H 0 0 0 0 0 0 1.0995 1.8762 2.2570 H 0 0 0 0 0 0 1.1338 2.0527 -2.0516 H 0 0 0 0 0 0 1.2487 -0.4209 -2.1546 H 0 0 0 0 0 0 3.3162 7.3472 0.3352 H 0 0 0 0 0 0 7.3816 5.4251 1.5220 H 0 0 0 0 0 0 8.0101 6.1604 0.0614 H 0 0 0 0 0 0 6.0395 2.9864 1.1727 H 0 0 0 0 0 0 5.7444 2.5294 -0.4914 H 0 0 0 0 0 0 8.3259 3.3400 2.0622 H 0 0 0 0 0 0 10.4277 2.0445 2.2968 H 0 0 0 0 0 0 10.8988 1.9911 -1.9762 H 0 0 0 0 0 0 8.8009 3.2867 -2.2383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03858033 > 20_S_23_19_22_21 > 6.69349 > 9.74417e-05 > 1 > 20_S_23_19_22_21 > 20_S_23_19_22_21 > ZINC03858033-2182 $$$$ ZINC03858034 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.1759 -2.6038 -9.4961 C 0 0 0 0 0 0 -1.9016 -1.7190 -8.2755 C 0 0 0 0 0 0 -1.7976 -2.5312 -6.9994 C 0 0 0 0 0 0 -0.5516 -3.0465 -6.5867 C 0 0 0 0 0 0 -0.4573 -3.8100 -5.4073 C 0 0 0 0 0 0 -1.6062 -4.0578 -4.6271 C 0 0 0 0 0 0 -2.8551 -3.5572 -5.0512 C 0 0 0 0 0 0 -2.9501 -2.7936 -6.2304 C 0 0 0 0 0 0 -1.5086 -4.7979 -3.4442 N 0 0 0 0 0 0 -1.2766 -4.1887 -2.3251 C 0 0 0 0 0 0 -1.1268 -2.7972 -2.3104 N 0 0 0 0 0 0 -1.2014 -2.2918 -3.1841 H 0 0 0 0 0 0 -0.8763 -2.1197 -1.1228 C 0 0 0 0 0 0 -0.7740 -2.7989 0.0426 C 0 0 0 0 0 0 -0.9406 -4.2728 -0.0273 C 0 0 0 0 0 0 -1.1718 -4.9039 -1.1200 N 0 0 0 0 0 0 -0.5106 -2.0989 1.3190 C 0 0 0 0 0 0 -0.3125 -2.6754 2.3876 O 0 0 0 0 0 0 -0.5201 -0.5686 1.3024 C 0 0 0 0 0 0 0.0220 -0.0090 -0.0281 C 0 0 1 0 0 0 1.0673 -0.3174 -0.0976 H 0 0 0 0 0 0 -0.7110 -0.6115 -1.2456 C 0 0 0 0 0 0 -0.0067 1.5130 -0.0511 C 0 0 0 0 0 0 -1.2238 2.2130 0.1087 C 0 0 0 0 0 0 -1.2416 3.6215 0.0838 C 0 0 0 0 0 0 -0.0456 4.3391 -0.1008 C 0 0 0 0 0 0 1.1694 3.6480 -0.2609 C 0 0 0 0 0 0 1.1901 2.2394 -0.2365 C 0 0 0 0 0 0 -0.0642 5.6919 -0.1254 F 0 0 0 0 0 0 -1.3787 -3.3340 -9.6389 H 0 0 0 0 0 0 -3.1118 -3.1515 -9.3817 H 0 0 0 0 0 0 -2.2478 -2.0057 -10.4045 H 0 0 0 0 0 0 -2.6945 -0.9778 -8.1679 H 0 0 0 0 0 0 -0.9774 -1.1585 -8.4227 H 0 0 0 0 0 0 0.3347 -2.8672 -7.1779 H 0 0 0 0 0 0 0.4991 -4.2089 -5.1005 H 0 0 0 0 0 0 -3.7433 -3.7614 -4.4703 H 0 0 0 0 0 0 -3.9129 -2.4193 -6.5469 H 0 0 0 0 0 0 -0.8544 -4.8031 0.9248 H 0 0 0 0 0 0 0.0777 -0.2012 2.1370 H 0 0 0 0 0 0 -1.5435 -0.2366 1.4741 H 0 0 0 0 0 0 -1.7116 -0.1842 -1.3258 H 0 0 0 0 0 0 -0.1861 -0.3557 -2.1676 H 0 0 0 0 0 0 -2.1512 1.6776 0.2503 H 0 0 0 0 0 0 -2.1713 4.1573 0.2062 H 0 0 0 0 0 0 2.0844 4.2040 -0.4021 H 0 0 0 0 0 0 2.1321 1.7251 -0.3611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03858034 > 20_R_23_19_22_21 > 6.69349 > 7.56078e-05 > 1 > 20_R_23_19_22_21 > 20_R_23_19_22_21 > ZINC03858034-2183 $$$$ ZINC03858197 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.2196 2.6985 1.2283 C 0 0 0 0 0 0 1.6670 1.5666 0.4232 C 0 0 0 0 0 0 2.2277 0.9759 -0.6779 C 0 0 0 0 0 0 1.2389 -0.3205 -1.2876 S 0 0 0 0 0 0 0.0555 -0.0011 -0.0212 C 0 0 0 0 0 0 0.4443 0.9988 0.7822 N 0 0 0 0 0 0 -1.0457 -0.7843 0.0538 N 0 0 0 0 0 0 -2.2390 -0.3281 0.1410 C 0 0 0 0 0 0 -2.5896 1.1072 0.0662 C 0 0 0 0 0 0 -3.8661 1.5352 0.1718 C 0 0 0 0 0 0 -4.9035 0.6523 0.3835 O 0 0 0 0 0 0 -4.6781 -0.7064 0.4169 C 0 0 0 0 0 0 -3.3782 -1.2549 0.3058 C 0 0 0 0 0 0 -3.2103 -2.6592 0.3547 C 0 0 0 0 0 0 -4.3256 -3.5044 0.5099 C 0 0 0 0 0 0 -5.6150 -2.9542 0.6175 C 0 0 0 0 0 0 -5.7891 -1.5588 0.5717 C 0 0 0 0 0 0 -4.1683 -4.8574 0.5572 O 0 0 0 0 0 0 -4.2384 2.9641 0.1441 C 0 0 0 0 0 0 -3.3141 3.9797 0.4774 C 0 0 0 0 0 0 -3.6959 5.3350 0.4275 C 0 0 0 0 0 0 -5.0094 5.6982 0.0400 C 0 0 0 0 0 0 -5.9240 4.6800 -0.2920 C 0 0 0 0 0 0 -5.5460 3.3246 -0.2419 C 0 0 0 0 0 0 -5.4660 6.9955 -0.0367 O 0 0 0 0 0 0 -4.5683 8.0429 0.2997 C 0 0 0 0 0 0 2.3009 2.4266 2.2808 H 0 0 0 0 0 0 3.2126 2.9882 0.8849 H 0 0 0 0 0 0 1.5766 3.5761 1.1626 H 0 0 0 0 0 0 3.1620 1.2124 -1.1634 H 0 0 0 0 0 0 -1.7852 1.8037 -0.1012 H 0 0 0 0 0 0 -2.2202 -3.0834 0.2722 H 0 0 0 0 0 0 -6.4709 -3.6027 0.7371 H 0 0 0 0 0 0 -6.7800 -1.1380 0.6576 H 0 0 0 0 0 0 -3.2699 -5.1432 0.4921 H 0 0 0 0 0 0 -2.3095 3.7362 0.7894 H 0 0 0 0 0 0 -2.9605 6.0779 0.6947 H 0 0 0 0 0 0 -6.9282 4.9444 -0.5893 H 0 0 0 0 0 0 -6.2666 2.5642 -0.5056 H 0 0 0 0 0 0 -4.2322 7.9628 1.3344 H 0 0 0 0 0 0 -3.7019 8.0535 -0.3630 H 0 0 0 0 0 0 -5.0768 9.0008 0.1920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03858197 > -1.76561 > 0.000135994 > 1 > ZINC03858197-2184 $$$$ ZINC03858200 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 3.7198 -7.9942 0.0297 C 0 0 0 0 0 0 3.0885 -6.6662 0.2619 C 0 0 0 0 0 0 1.9650 -6.5207 0.9667 N 0 0 0 0 0 0 1.5793 -5.1939 1.0636 N 0 0 0 0 0 0 2.3876 -4.3566 0.3924 C 0 0 0 0 0 0 3.7556 -5.1681 -0.3648 S 0 0 0 0 0 0 2.3121 -3.0085 0.2813 N 0 0 0 0 0 0 1.2479 -2.3742 -0.0435 C 0 0 0 0 0 0 -0.0173 -3.0220 -0.4561 C 0 0 0 0 0 0 -1.1164 -2.3036 -0.7715 C 0 0 0 0 0 0 -1.1196 -0.9272 -0.6971 O 0 0 0 0 0 0 0.0296 -0.2357 -0.3829 C 0 0 0 0 0 0 1.2351 -0.8962 -0.0463 C 0 0 0 0 0 0 2.3791 -0.1273 0.2722 C 0 0 0 0 0 0 2.3230 1.2783 0.2540 C 0 0 0 0 0 0 1.1220 1.9309 -0.0817 C 0 0 0 0 0 0 -0.0202 1.1723 -0.3986 C 0 0 0 0 0 0 3.4378 1.9988 0.5629 O 0 0 0 0 0 0 -2.4028 -2.9272 -1.1416 C 0 0 0 0 0 0 -2.7319 -4.2431 -0.7453 C 0 0 0 0 0 0 -3.9614 -4.8156 -1.1265 C 0 0 0 0 0 0 -4.8827 -4.0821 -1.9142 C 0 0 0 0 0 0 -4.5464 -2.7718 -2.3064 C 0 0 0 0 0 0 -3.3190 -2.1962 -1.9259 C 0 0 0 0 0 0 -6.1039 -4.5636 -2.3314 O 0 0 0 0 0 0 -6.4734 -5.8785 -1.9427 C 0 0 0 0 0 0 3.9724 -8.4565 0.9839 H 0 0 0 0 0 0 3.0288 -8.6456 -0.5050 H 0 0 0 0 0 0 4.6296 -7.8853 -0.5601 H 0 0 0 0 0 0 -0.0268 -4.0971 -0.5227 H 0 0 0 0 0 0 3.3089 -0.6127 0.5329 H 0 0 0 0 0 0 1.0630 3.0091 -0.0993 H 0 0 0 0 0 0 -0.9436 1.6706 -0.6544 H 0 0 0 0 0 0 3.3126 2.9350 0.5426 H 0 0 0 0 0 0 -2.0585 -4.8252 -0.1335 H 0 0 0 0 0 0 -4.1739 -5.8211 -0.7977 H 0 0 0 0 0 0 -5.2406 -2.2031 -2.9073 H 0 0 0 0 0 0 -3.0849 -1.1907 -2.2438 H 0 0 0 0 0 0 -5.7764 -6.6206 -2.3341 H 0 0 0 0 0 0 -6.5305 -5.9720 -0.8573 H 0 0 0 0 0 0 -7.4597 -6.1087 -2.3452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03858200 > 3.75753 > 0.00010399 > 1 > ZINC03858200-2185 $$$$ ZINC03858203 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.6164 -7.6462 1.5504 C 0 0 0 0 0 0 1.5386 -6.6310 0.9451 C 0 0 0 0 0 0 2.7267 -6.8474 0.2871 C 0 0 0 0 0 0 3.4493 -5.3433 -0.2300 S 0 0 0 0 0 0 2.0887 -4.4581 0.4499 C 0 0 0 0 0 0 1.2035 -5.2768 1.0326 N 0 0 0 0 0 0 2.0957 -3.1065 0.3762 N 0 0 0 0 0 0 1.0936 -2.4005 0.0050 C 0 0 0 0 0 0 -0.1778 -2.9607 -0.5036 C 0 0 0 0 0 0 -1.2100 -2.1702 -0.8691 C 0 0 0 0 0 0 -1.1369 -0.7981 -0.7577 O 0 0 0 0 0 0 0.0270 -0.1850 -0.3491 C 0 0 0 0 0 0 1.1671 -0.9250 0.0451 C 0 0 0 0 0 0 2.3304 -0.2346 0.4596 C 0 0 0 0 0 0 2.3575 1.1718 0.4795 C 0 0 0 0 0 0 1.2214 1.9036 0.0861 C 0 0 0 0 0 0 0.0605 1.2234 -0.3263 C 0 0 0 0 0 0 3.4894 1.8162 0.8810 O 0 0 0 0 0 0 -2.5037 -2.7061 -1.3388 C 0 0 0 0 0 0 -2.9319 -4.0119 -1.0033 C 0 0 0 0 0 0 -4.1651 -4.4981 -1.4805 C 0 0 0 0 0 0 -4.9765 -3.6868 -2.2965 C 0 0 0 0 0 0 -4.5551 -2.3867 -2.6345 C 0 0 0 0 0 0 -3.3229 -1.8984 -2.1577 C 0 0 0 0 0 0 3.4194 -8.1021 -0.0108 C 0 0 0 0 0 0 2.9544 -9.1940 0.3105 O 0 0 0 0 0 0 4.7565 -8.0663 -0.7435 C 0 0 0 0 0 0 0.2479 -8.3413 0.7960 H 0 0 0 0 0 0 1.1261 -8.2315 2.3159 H 0 0 0 0 0 0 -0.2497 -7.1775 2.0182 H 0 0 0 0 0 0 -0.2438 -4.0315 -0.5980 H 0 0 0 0 0 0 3.2105 -0.7822 0.7656 H 0 0 0 0 0 0 1.2266 2.9836 0.0967 H 0 0 0 0 0 0 -0.8133 1.7825 -0.6266 H 0 0 0 0 0 0 3.4204 2.7583 0.8798 H 0 0 0 0 0 0 -2.3340 -4.6487 -0.3682 H 0 0 0 0 0 0 -4.4898 -5.4944 -1.2173 H 0 0 0 0 0 0 -5.9222 -4.0610 -2.6614 H 0 0 0 0 0 0 -5.1766 -1.7631 -3.2607 H 0 0 0 0 0 0 -3.0079 -0.9007 -2.4274 H 0 0 0 0 0 0 4.6388 -7.6106 -1.7261 H 0 0 0 0 0 0 5.4868 -7.4941 -0.1722 H 0 0 0 0 0 0 5.1394 -9.0778 -0.8765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03858203 > -4.19583 > 9.70578e-05 > 1 > ZINC03858203-2186 $$$$ ZINC03858409 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.1532 -0.9501 2.6856 C 0 0 0 0 0 0 3.5014 -1.3952 2.1389 C 0 0 0 0 0 0 4.2102 -2.4414 2.6154 C 0 0 0 0 0 0 3.8322 -3.4077 3.6608 C 0 0 0 0 0 0 4.8177 -3.8409 4.5734 C 0 0 0 0 0 0 4.4974 -4.7572 5.5942 C 0 0 0 0 0 0 3.1845 -5.2510 5.7111 C 0 0 0 0 0 0 2.1945 -4.8276 4.8046 C 0 0 0 0 0 0 2.5174 -3.9106 3.7853 C 0 0 0 0 0 0 4.0353 -0.5558 0.9872 C 0 0 1 0 0 0 4.9897 -0.9895 0.6805 H 0 0 0 0 0 0 3.1698 -0.6308 -0.1896 N 0 0 0 0 0 0 2.2049 0.2798 -0.4260 C 0 0 0 0 0 0 0.8763 -0.1734 -0.5520 C 0 0 0 0 0 0 -0.1591 0.7292 -0.8545 C 0 0 0 0 0 0 0.1342 2.0913 -1.0437 C 0 0 0 0 0 0 1.4613 2.5457 -0.9252 C 0 0 0 0 0 0 2.5128 1.6522 -0.6146 C 0 0 0 0 0 0 3.8958 2.1423 -0.4643 C 0 0 0 0 0 0 4.7613 1.6464 0.5358 C 0 0 0 0 0 0 6.0121 2.1239 0.6879 N 0 0 0 0 0 0 6.3498 3.0691 -0.1868 C 0 0 0 0 0 0 5.5893 3.5742 -1.1721 N 0 0 0 0 0 0 4.3380 3.1069 -1.3117 N 0 0 0 0 0 0 8.0088 3.6993 -0.0182 S 0 0 0 0 0 0 8.0533 5.0225 -1.2622 C 0 0 0 0 0 0 4.3497 0.7207 1.4590 O 0 0 0 0 0 0 1.3459 -1.3195 2.0550 H 0 0 0 0 0 0 1.9886 -1.2944 3.7054 H 0 0 0 0 0 0 2.0970 0.1384 2.7060 H 0 0 0 0 0 0 5.1716 -2.6369 2.1637 H 0 0 0 0 0 0 5.8275 -3.4640 4.4979 H 0 0 0 0 0 0 5.2595 -5.0789 6.2890 H 0 0 0 0 0 0 2.9376 -5.9536 6.4939 H 0 0 0 0 0 0 1.1866 -5.2072 4.8888 H 0 0 0 0 0 0 1.7499 -3.6065 3.0891 H 0 0 0 0 0 0 3.6847 -0.8284 -1.0371 H 0 0 0 0 0 0 0.6466 -1.2207 -0.4171 H 0 0 0 0 0 0 -1.1756 0.3749 -0.9455 H 0 0 0 0 0 0 -0.6574 2.7888 -1.2783 H 0 0 0 0 0 0 1.6740 3.5956 -1.0678 H 0 0 0 0 0 0 9.0248 5.5152 -1.2507 H 0 0 0 0 0 0 7.8846 4.6169 -2.2601 H 0 0 0 0 0 0 7.2856 5.7684 -1.0546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03858409 > 10_S_27_12_2_11 > 27.329 > 6.13957e-05 > 1 > 10_S_27_12_2_11 > 10_S_27_12_2_11 > ZINC03858409-2187 $$$$ ZINC03858410 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.3215 -1.1290 -3.2275 C 0 0 0 0 0 0 0.6422 -2.4546 -2.5520 C 0 0 0 0 0 0 -0.0088 -3.6134 -2.7899 C 0 0 0 0 0 0 -1.0850 -3.8812 -3.7587 C 0 0 0 0 0 0 -2.1574 -4.7128 -3.3714 C 0 0 0 0 0 0 -3.2108 -4.9882 -4.2652 C 0 0 0 0 0 0 -3.1997 -4.4340 -5.5590 C 0 0 0 0 0 0 -2.1330 -3.6063 -5.9567 C 0 0 0 0 0 0 -1.0815 -3.3319 -5.0606 C 0 0 0 0 0 0 1.8082 -2.4094 -1.5760 C 0 0 2 0 0 0 2.1700 -3.4326 -1.4526 H 0 0 0 0 0 0 1.3672 -1.9795 -0.2520 N 0 0 0 0 0 0 1.3415 -0.6778 0.0890 C 0 0 0 0 0 0 0.1048 -0.0960 0.4315 C 0 0 0 0 0 0 0.0422 1.2479 0.8427 C 0 0 0 0 0 0 1.2208 2.0117 0.9189 C 0 0 0 0 0 0 2.4569 1.4311 0.5758 C 0 0 0 0 0 0 2.5356 0.0840 0.1528 C 0 0 0 0 0 0 3.8255 -0.5110 -0.2449 C 0 0 0 0 0 0 3.9395 -1.3931 -1.3443 C 0 0 0 0 0 0 5.1301 -1.9011 -1.7185 N 0 0 0 0 0 0 6.1553 -1.5210 -0.9591 C 0 0 0 0 0 0 6.1184 -0.7057 0.1076 N 0 0 0 0 0 0 4.9339 -0.1867 0.4693 N 0 0 0 0 0 0 7.7361 -2.2009 -1.4247 S 0 0 0 0 0 0 8.8714 -1.3807 -0.2676 C 0 0 0 0 0 0 2.8726 -1.7043 -2.1490 O 0 0 0 0 0 0 1.0505 -0.9183 -4.0098 H 0 0 0 0 0 0 -0.6768 -1.1143 -3.6613 H 0 0 0 0 0 0 0.3618 -0.3151 -2.5051 H 0 0 0 0 0 0 0.3065 -4.4811 -2.2293 H 0 0 0 0 0 0 -2.1792 -5.1397 -2.3792 H 0 0 0 0 0 0 -4.0280 -5.6240 -3.9569 H 0 0 0 0 0 0 -4.0068 -4.6448 -6.2459 H 0 0 0 0 0 0 -2.1183 -3.1830 -6.9505 H 0 0 0 0 0 0 -0.2624 -2.7071 -5.3855 H 0 0 0 0 0 0 1.7612 -2.5396 0.4918 H 0 0 0 0 0 0 -0.8021 -0.6815 0.3797 H 0 0 0 0 0 0 -0.9090 1.6895 1.1021 H 0 0 0 0 0 0 1.1777 3.0440 1.2359 H 0 0 0 0 0 0 3.3548 2.0302 0.6288 H 0 0 0 0 0 0 8.8186 -0.2978 -0.3831 H 0 0 0 0 0 0 8.6190 -1.6344 0.7623 H 0 0 0 0 0 0 9.8957 -1.6983 -0.4591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03858410 > 10_R_27_12_2_11 > 27.5645 > 9.25369e-05 > 1 > 10_R_27_12_2_11 > 10_R_27_12_2_11 > ZINC03858410-2188 $$$$ ZINC03858411 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.7631 5.7525 -0.1229 C 0 0 0 0 0 0 -0.7387 5.5560 0.0182 C 0 0 0 0 0 0 -1.3933 4.4255 -0.3225 C 0 0 0 0 0 0 -0.9410 3.1628 -0.8244 C 0 0 0 0 0 0 -1.6183 2.1127 -1.3822 C 0 0 0 0 0 0 -0.6477 1.1248 -1.7075 C 0 0 0 0 0 0 0.5562 1.6447 -1.3283 C 0 0 0 0 0 0 0.3932 2.8837 -0.7920 O 0 0 0 0 0 0 -1.4904 6.7481 0.5938 C 0 0 1 0 0 0 -2.5424 6.4668 0.6766 H 0 0 0 0 0 0 -1.0572 7.0614 1.9552 N 0 0 0 0 0 0 -0.0948 7.9705 2.2057 C 0 0 0 0 0 0 1.0539 7.5516 2.9067 C 0 0 0 0 0 0 2.0607 8.4751 3.2411 C 0 0 0 0 0 0 1.9161 9.8272 2.8831 C 0 0 0 0 0 0 0.7672 10.2492 2.1875 C 0 0 0 0 0 0 -0.2508 9.3319 1.8373 C 0 0 0 0 0 0 -1.4367 9.7765 1.0813 C 0 0 0 0 0 0 -2.0101 8.9902 0.0572 C 0 0 0 0 0 0 -3.0735 9.4189 -0.6506 N 0 0 0 0 0 0 -3.5304 10.6152 -0.2864 C 0 0 0 0 0 0 -3.0499 11.4076 0.6858 N 0 0 0 0 0 0 -1.9810 10.9842 1.3799 N 0 0 0 0 0 0 -4.9516 11.1919 -1.1950 S 0 0 0 0 0 0 -5.1901 12.8648 -0.5279 C 0 0 0 0 0 0 -1.4663 7.7936 -0.3323 O 0 0 0 0 0 0 1.1888 5.1425 -0.9169 H 0 0 0 0 0 0 0.9874 6.7903 -0.3698 H 0 0 0 0 0 0 1.2647 5.5089 0.8127 H 0 0 0 0 0 0 -2.4630 4.4443 -0.1792 H 0 0 0 0 0 0 -2.6858 2.0625 -1.5395 H 0 0 0 0 0 0 -0.8087 0.1588 -2.1634 H 0 0 0 0 0 0 1.5760 1.2895 -1.3663 H 0 0 0 0 0 0 -1.8329 7.1812 2.5924 H 0 0 0 0 0 0 1.1661 6.5152 3.1914 H 0 0 0 0 0 0 2.9403 8.1455 3.7749 H 0 0 0 0 0 0 2.6861 10.5410 3.1392 H 0 0 0 0 0 0 0.6697 11.2897 1.9121 H 0 0 0 0 0 0 -5.3960 12.8255 0.5421 H 0 0 0 0 0 0 -4.2987 13.4715 -0.6895 H 0 0 0 0 0 0 -6.0312 13.3491 -1.0226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03858411 > 9_S_26_11_2_10 > 18.8744 > 0.000113422 > 1 > 9_S_26_11_2_10 > 9_S_26_11_2_10 > ZINC03858411-2189 $$$$ ZINC03858452 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.1393 -4.1635 3.9569 C 0 0 0 0 0 0 3.2985 -3.3645 3.4051 C 0 0 0 0 0 0 4.6211 -3.6430 3.7930 C 0 0 0 0 0 0 5.6580 -2.8613 3.2559 C 0 0 0 0 0 0 5.3317 -1.8391 2.3502 C 0 0 0 0 0 0 3.9819 -1.6323 2.0188 C 0 0 0 0 0 0 2.9775 -2.3840 2.5394 N 0 0 0 0 0 0 3.5898 -0.5226 1.0514 C 0 0 1 0 0 0 4.1223 -0.6475 0.1053 H 0 0 0 0 0 0 2.1806 -0.5993 0.7848 N 0 0 0 0 0 0 1.4628 0.2324 0.0105 C 0 0 0 0 0 0 0.1432 -0.1984 -0.2477 C 0 0 0 0 0 0 -0.7235 0.5538 -1.0546 C 0 0 0 0 0 0 -0.2727 1.7583 -1.6096 C 0 0 0 0 0 0 1.0360 2.2003 -1.3481 C 0 0 0 0 0 0 1.9440 1.4634 -0.5371 C 0 0 0 0 0 0 3.2979 2.0427 -0.2751 C 0 0 0 0 0 0 4.1678 1.6850 0.7926 C 0 0 0 0 0 0 5.3295 2.3341 1.0093 N 0 0 0 0 0 0 5.6059 3.3011 0.1416 C 0 0 0 0 0 0 4.8656 3.6734 -0.9094 N 0 0 0 0 0 0 3.7032 3.0379 -1.1131 N 0 0 0 0 0 0 7.1489 4.1519 0.4169 S 0 0 0 0 0 0 7.1531 5.4029 -0.8990 C 0 0 0 0 0 0 8.3920 6.2707 -0.8389 C 0 0 0 0 0 0 9.3554 6.2856 -1.7728 C 0 0 0 0 0 0 3.9407 0.6615 1.6660 O 0 0 0 0 0 0 2.4796 -5.1064 4.3844 H 0 0 0 0 0 0 1.6313 -3.5943 4.7352 H 0 0 0 0 0 0 1.4204 -4.3880 3.1688 H 0 0 0 0 0 0 4.8418 -4.4343 4.4941 H 0 0 0 0 0 0 6.6855 -3.0404 3.5367 H 0 0 0 0 0 0 6.1005 -1.2074 1.9295 H 0 0 0 0 0 0 1.7345 -1.2455 1.4338 H 0 0 0 0 0 0 -0.2175 -1.1285 0.1680 H 0 0 0 0 0 0 -1.7285 0.2064 -1.2460 H 0 0 0 0 0 0 -0.9304 2.3501 -2.2303 H 0 0 0 0 0 0 1.3277 3.1452 -1.7831 H 0 0 0 0 0 0 7.0938 4.9029 -1.8668 H 0 0 0 0 0 0 6.2696 6.0354 -0.8046 H 0 0 0 0 0 0 8.4854 6.9068 0.0301 H 0 0 0 0 0 0 9.2976 5.6593 -2.6513 H 0 0 0 0 0 0 10.2193 6.9260 -1.6697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03858452 > 8_S_27_10_6_9 > -35.5428 > 0.000120425 > 1 > 8_S_27_10_6_9 > 8_S_27_10_6_9 > ZINC03858452-2190 $$$$ ZINC03858453 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.7853 5.4654 4.1417 C 0 0 0 0 0 0 -2.5462 6.1365 3.5932 C 0 0 0 0 0 0 -2.1631 7.4180 4.0270 C 0 0 0 0 0 0 -1.0000 7.9913 3.4854 C 0 0 0 0 0 0 -0.2734 7.2651 2.5281 C 0 0 0 0 0 0 -0.7332 5.9921 2.1505 C 0 0 0 0 0 0 -1.8549 5.4342 2.6751 N 0 0 0 0 0 0 0.0372 5.1704 1.1246 C 0 0 2 0 0 0 0.1566 5.7433 0.2017 H 0 0 0 0 0 0 -0.7022 3.9778 0.8179 N 0 0 0 0 0 0 -0.3265 2.9909 -0.0134 C 0 0 0 0 0 0 -1.3353 2.0437 -0.2938 C 0 0 0 0 0 0 -1.1006 0.9645 -1.1589 C 0 0 0 0 0 0 0.1608 0.8209 -1.7509 C 0 0 0 0 0 0 1.1745 1.7530 -1.4680 C 0 0 0 0 0 0 0.9728 2.8612 -0.5982 C 0 0 0 0 0 0 2.1289 3.7685 -0.3192 C 0 0 0 0 0 0 2.2494 4.6522 0.7895 C 0 0 0 0 0 0 3.3752 5.3592 1.0142 N 0 0 0 0 0 0 4.3381 5.1873 0.1156 C 0 0 0 0 0 0 4.2913 4.4117 -0.9742 N 0 0 0 0 0 0 3.1776 3.6969 -1.1864 N 0 0 0 0 0 0 5.8209 6.1366 0.3979 S 0 0 0 0 0 0 6.9399 5.5136 -0.8892 C 0 0 0 0 0 0 8.3057 6.1603 -0.8010 C 0 0 0 0 0 0 9.4341 5.5114 -0.4750 C 0 0 0 0 0 0 1.2604 4.8927 1.6984 O 0 0 0 0 0 0 -3.5900 4.4124 4.3458 H 0 0 0 0 0 0 -4.1093 5.9360 5.0697 H 0 0 0 0 0 0 -4.5975 5.5318 3.4181 H 0 0 0 0 0 0 -2.7420 7.9533 4.7649 H 0 0 0 0 0 0 -0.6695 8.9700 3.8009 H 0 0 0 0 0 0 0.6342 7.6669 2.1017 H 0 0 0 0 0 0 -1.4671 3.8582 1.4800 H 0 0 0 0 0 0 -2.3155 2.1442 0.1500 H 0 0 0 0 0 0 -1.8858 0.2520 -1.3665 H 0 0 0 0 0 0 0.3571 -0.0075 -2.4167 H 0 0 0 0 0 0 2.1346 1.5858 -1.9339 H 0 0 0 0 0 0 7.0314 4.4313 -0.7868 H 0 0 0 0 0 0 6.5137 5.7126 -1.8731 H 0 0 0 0 0 0 8.3450 7.2195 -1.0129 H 0 0 0 0 0 0 9.4312 4.4543 -0.2517 H 0 0 0 0 0 0 10.3796 6.0316 -0.4251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03858453 > 8_R_27_10_6_9 > -35.5371 > 9.82239e-05 > 1 > 8_R_27_10_6_9 > 8_R_27_10_6_9 > ZINC03858453-2191 $$$$ ZINC03858496 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -9.0605 -4.1170 1.0499 C 0 0 0 0 0 0 -9.3251 -4.4659 -0.4054 C 0 0 0 0 0 0 -9.7495 -5.7753 -0.7202 C 0 0 0 0 0 0 -9.9833 -6.1508 -2.0563 C 0 0 0 0 0 0 -9.7922 -5.2181 -3.0914 C 0 0 0 0 0 0 -9.3731 -3.9094 -2.7869 C 0 0 0 0 0 0 -9.1414 -3.5187 -1.4497 C 0 0 0 0 0 0 -8.7318 -2.1833 -1.2003 N 0 0 0 0 0 0 -7.7164 -1.4544 -1.7827 C 0 0 0 0 0 0 -7.6790 -0.1927 -1.2654 C 0 0 0 0 0 0 -8.7421 -0.2328 -0.3151 C 0 0 0 0 0 0 -9.3677 -1.4034 -0.2931 N 0 0 0 0 0 0 -9.2055 0.8549 0.6079 C 0 0 0 0 0 0 -6.7823 0.8918 -1.5580 C 0 0 0 0 0 0 -6.4336 1.4048 -2.7605 C 0 0 0 0 0 0 -6.9213 1.1350 -4.0954 C 0 0 0 0 0 0 -8.0261 0.4648 -4.4643 C 0 0 0 0 0 0 -6.1008 1.8108 -4.9530 N 0 0 0 0 0 0 -6.4937 2.2166 -5.7910 H 0 0 0 0 0 0 -5.2098 2.5919 -4.2252 N 0 0 0 0 0 0 -5.3767 2.4007 -2.8937 C 0 0 0 0 0 0 -4.7389 2.9415 -1.9904 O 0 0 0 0 0 0 -4.2822 3.4447 -4.8930 C 0 0 0 0 0 0 -3.7946 3.0797 -6.1705 C 0 0 0 0 0 0 -2.8934 3.9164 -6.8580 C 0 0 0 0 0 0 -2.4746 5.1283 -6.2800 C 0 0 0 0 0 0 -2.9571 5.5044 -5.0137 C 0 0 0 0 0 0 -3.8578 4.6694 -4.3236 C 0 0 0 0 0 0 -1.6109 5.9314 -6.9427 F 0 0 0 0 0 0 -6.8732 -1.9467 -2.7298 O 0 0 0 0 0 0 -9.8718 -3.5030 1.4416 H 0 0 0 0 0 0 -8.9817 -5.0112 1.6678 H 0 0 0 0 0 0 -8.1288 -3.5599 1.1500 H 0 0 0 0 0 0 -9.8949 -6.5025 0.0653 H 0 0 0 0 0 0 -10.3061 -7.1558 -2.2864 H 0 0 0 0 0 0 -9.9672 -5.5043 -4.1180 H 0 0 0 0 0 0 -9.2290 -3.1968 -3.5856 H 0 0 0 0 0 0 -8.9987 1.8405 0.1914 H 0 0 0 0 0 0 -10.2790 0.7911 0.7874 H 0 0 0 0 0 0 -8.7017 0.7862 1.5717 H 0 0 0 0 0 0 -6.2429 1.2865 -0.7071 H 0 0 0 0 0 0 -8.6926 0.0090 -3.7480 H 0 0 0 0 0 0 -8.3033 0.3719 -5.5044 H 0 0 0 0 0 0 -4.0927 2.1474 -6.6272 H 0 0 0 0 0 0 -2.5170 3.6309 -7.8291 H 0 0 0 0 0 0 -2.6343 6.4360 -4.5730 H 0 0 0 0 0 0 -4.2187 4.9847 -3.3551 H 0 0 0 0 0 0 -6.3193 -1.2272 -2.9913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03858496 > 51.0755 > 4.46433e-05 > 1 > ZINC03858496-2192 $$$$ ZINC03858528 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.6710 -5.5696 -0.9453 C 0 0 0 0 0 0 2.9002 -4.6282 0.2312 C 0 0 0 0 0 0 3.2196 -5.1163 1.3114 O 0 0 0 0 0 0 2.7442 -3.3178 -0.0294 N 0 0 0 0 0 0 2.7946 -2.2718 0.8210 C 0 0 0 0 0 0 2.9708 -2.3800 2.0363 O 0 0 0 0 0 0 2.7063 -0.9682 0.1463 C 0 0 0 0 0 0 3.4446 0.0143 0.7097 C 0 0 0 0 0 0 3.4421 1.3938 0.2210 C 0 0 0 0 0 0 4.0488 2.4938 0.8865 C 0 0 0 0 0 0 4.7496 2.3491 2.1094 C 0 0 0 0 0 0 5.3394 3.4637 2.7361 C 0 0 0 0 0 0 5.2372 4.7392 2.1533 C 0 0 0 0 0 0 4.5402 4.9014 0.9426 C 0 0 0 0 0 0 3.9461 3.7894 0.3106 C 0 0 0 0 0 0 3.2444 3.9769 -0.8968 C 0 0 0 0 0 0 2.6395 2.8825 -1.5383 C 0 0 0 0 0 0 2.7356 1.5950 -0.9800 C 0 0 0 0 0 0 2.1517 0.5416 -1.6450 O 0 0 0 0 0 0 1.7719 -0.6224 -1.0042 C 0 0 0 0 0 0 0.7897 -1.2611 -1.5222 N 0 0 0 0 0 0 0.1008 -2.3290 -0.9459 C 0 0 0 0 0 0 -0.1516 -3.4682 -1.7356 C 0 0 0 0 0 0 -0.8521 -4.5680 -1.2044 C 0 0 0 0 0 0 -1.3263 -4.5383 0.1297 C 0 0 0 0 0 0 -1.1050 -3.3819 0.9021 C 0 0 0 0 0 0 -0.4119 -2.2788 0.3699 C 0 0 0 0 0 0 -2.0097 -5.5701 0.7332 O 0 0 0 0 0 0 -2.1753 -6.7797 0.0085 C 0 0 0 0 0 0 3.4515 -6.3306 -0.9677 H 0 0 0 0 0 0 1.7117 -6.0739 -0.8293 H 0 0 0 0 0 0 2.6766 -5.0460 -1.9010 H 0 0 0 0 0 0 2.4998 -3.0931 -0.9783 H 0 0 0 0 0 0 4.0856 -0.2191 1.5461 H 0 0 0 0 0 0 4.8506 1.3933 2.5979 H 0 0 0 0 0 0 5.8708 3.3383 3.6687 H 0 0 0 0 0 0 5.6900 5.5932 2.6362 H 0 0 0 0 0 0 4.4623 5.8855 0.5036 H 0 0 0 0 0 0 3.1643 4.9611 -1.3353 H 0 0 0 0 0 0 2.1019 3.0293 -2.4638 H 0 0 0 0 0 0 0.1911 -3.5033 -2.7597 H 0 0 0 0 0 0 -1.0178 -5.4217 -1.8429 H 0 0 0 0 0 0 -1.4736 -3.3424 1.9168 H 0 0 0 0 0 0 -0.2711 -1.4033 0.9876 H 0 0 0 0 0 0 -1.2136 -7.2114 -0.2724 H 0 0 0 0 0 0 -2.6918 -7.5063 0.6356 H 0 0 0 0 0 0 -2.7802 -6.6279 -0.8863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 20 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03858528 > 29.7861 > 7.79225e-05 > 1 > ZINC03858528-2193 $$$$ ZINC03858530 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.6424 -6.6383 -0.8888 C 0 0 0 0 0 0 -1.1721 -6.2538 -0.7810 C 0 0 0 0 0 0 -0.3298 -7.1468 -0.7449 O 0 0 0 0 0 0 -0.9297 -4.9330 -0.7339 N 0 0 0 0 0 0 0.2407 -4.2679 -0.6469 C 0 0 0 0 0 0 1.3296 -4.8456 -0.6051 O 0 0 0 0 0 0 0.1189 -2.7900 -0.5962 C 0 0 0 0 0 0 1.2659 -2.1102 -0.3731 C 0 0 0 0 0 0 1.3386 -0.6521 -0.2861 C 0 0 0 0 0 0 2.5324 0.0848 -0.0453 C 0 0 0 0 0 0 3.7927 -0.5399 0.1314 C 0 0 0 0 0 0 4.9504 0.2261 0.3681 C 0 0 0 0 0 0 4.8703 1.6280 0.4326 C 0 0 0 0 0 0 3.6290 2.2653 0.2598 C 0 0 0 0 0 0 2.4661 1.5035 0.0222 C 0 0 0 0 0 0 1.2353 2.1660 -0.1472 C 0 0 0 0 0 0 0.0652 1.4265 -0.3855 C 0 0 0 0 0 0 0.1142 0.0224 -0.4561 C 0 0 0 0 0 0 -1.0626 -0.6474 -0.6964 O 0 0 0 0 0 0 -1.1785 -2.0264 -0.7789 C 0 0 0 0 0 0 -2.3141 -2.5709 -1.0080 N 0 0 0 0 0 0 -3.4570 -1.7726 -1.1094 C 0 0 0 0 0 0 -4.1430 -1.7148 -2.3407 C 0 0 0 0 0 0 -5.3067 -0.9316 -2.4694 C 0 0 0 0 0 0 -5.7971 -0.2106 -1.3649 C 0 0 0 0 0 0 -5.1286 -0.2753 -0.1289 C 0 0 0 0 0 0 -3.9661 -1.0568 0.0031 C 0 0 0 0 0 0 -3.3387 -1.1244 1.2025 F 0 0 0 0 0 0 -6.9149 0.5413 -1.4918 F 0 0 0 0 0 0 -3.0865 -6.2136 -1.7890 H 0 0 0 0 0 0 -2.7475 -7.7227 -0.9384 H 0 0 0 0 0 0 -3.1965 -6.2842 -0.0195 H 0 0 0 0 0 0 -1.7445 -4.3323 -0.7808 H 0 0 0 0 0 0 2.1861 -2.6564 -0.2436 H 0 0 0 0 0 0 3.9115 -1.6104 0.0915 H 0 0 0 0 0 0 5.9034 -0.2659 0.5007 H 0 0 0 0 0 0 5.7597 2.2138 0.6147 H 0 0 0 0 0 0 3.5753 3.3431 0.3110 H 0 0 0 0 0 0 1.1824 3.2439 -0.0952 H 0 0 0 0 0 0 -0.8771 1.9387 -0.5148 H 0 0 0 0 0 0 -3.7762 -2.2664 -3.1941 H 0 0 0 0 0 0 -5.8278 -0.8822 -3.4144 H 0 0 0 0 0 0 -5.5098 0.2713 0.7200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 20 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 M END > ZINC03858530 > 16.6244 > 6.39441e-05 > 1 > ZINC03858530-2194 $$$$ ZINC03858552 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.9220 7.4523 2.5011 C 0 0 0 0 0 0 6.7495 7.3581 3.8947 C 0 0 0 0 0 0 5.5043 6.9695 4.4261 C 0 0 0 0 0 0 4.4188 6.6743 3.5739 C 0 0 0 0 0 0 4.6032 6.7661 2.1743 C 0 0 0 0 0 0 5.8473 7.1568 1.6417 C 0 0 0 0 0 0 3.1443 6.2438 4.1707 C 0 0 0 0 0 0 2.1521 5.6044 3.5210 C 0 0 0 0 0 0 0.9128 5.2668 4.2004 C 0 0 0 0 0 0 0.6468 5.6049 5.3534 O 0 0 0 0 0 0 0.1221 4.5355 3.3893 N 0 0 0 0 0 0 -1.1690 4.1209 3.5133 C 0 0 0 0 0 0 -2.2986 4.4317 4.6956 S 0 0 0 0 0 0 -1.5527 3.3704 2.4515 N 0 0 0 0 0 0 -0.7097 2.9003 1.4208 N 0 0 1 0 0 0 -0.8536 1.4339 1.3289 C 0 0 0 0 0 0 -0.0446 0.8097 0.1860 C 0 0 0 0 0 0 -0.4355 1.4558 -1.1466 C 0 0 0 0 0 0 -0.2151 2.9696 -1.0589 C 0 0 0 0 0 0 -0.9776 3.5950 0.1339 C 0 0 2 0 0 0 -2.0409 3.4748 -0.0837 H 0 0 0 0 0 0 -0.7041 5.0909 0.2433 C 0 0 0 0 0 0 -1.7636 6.0045 0.4104 C 0 0 0 0 0 0 -1.4638 7.3673 0.5712 C 0 0 0 0 0 0 -0.1177 7.7684 0.5632 C 0 0 0 0 0 0 0.9025 6.9047 0.3982 N 0 0 0 0 0 0 0.6085 5.6048 0.2244 C 0 0 0 0 0 0 7.8760 7.7529 2.0924 H 0 0 0 0 0 0 7.5721 7.5836 4.5577 H 0 0 0 0 0 0 5.3868 6.8967 5.4978 H 0 0 0 0 0 0 3.7914 6.5626 1.4918 H 0 0 0 0 0 0 5.9743 7.2341 0.5717 H 0 0 0 0 0 0 3.0091 6.4912 5.2159 H 0 0 0 0 0 0 2.2785 5.3480 2.4822 H 0 0 0 0 0 0 0.5376 4.2727 2.5124 H 0 0 0 0 0 0 -2.5141 3.0568 2.4524 H 0 0 0 0 0 0 -1.9076 1.1862 1.1901 H 0 0 0 0 0 0 -0.5478 0.9875 2.2770 H 0 0 0 0 0 0 -0.2211 -0.2661 0.1478 H 0 0 0 0 0 0 1.0227 0.9424 0.3702 H 0 0 0 0 0 0 0.1567 1.0343 -1.9599 H 0 0 0 0 0 0 -1.4804 1.2420 -1.3756 H 0 0 0 0 0 0 0.8568 3.1444 -0.9722 H 0 0 0 0 0 0 -0.5287 3.4427 -1.9906 H 0 0 0 0 0 0 -2.7894 5.6670 0.4376 H 0 0 0 0 0 0 -2.2494 8.0947 0.7146 H 0 0 0 0 0 0 0.1471 8.8070 0.6958 H 0 0 0 0 0 0 1.4620 4.9518 0.1242 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 M END > ZINC03858552 > 15_S_14_20_16 > 20_R_15_22_19_21 > -31.0696 > 9.52366e-05 > 1 > 15_S_14_20_16 > 20_R_15_22_19_21 > 15_S_14_20_16 > 20_R_15_22_19_21 > ZINC03858552-2195 $$$$ ZINC03858729 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 11.9067 -5.9589 -0.0859 C 0 0 0 0 0 0 11.4740 -4.5999 0.2312 N 0 0 0 0 0 0 12.4927 -3.7801 0.8830 C 0 0 0 0 0 0 10.2250 -4.1403 -0.0458 C 0 0 0 0 0 0 9.3673 -4.8452 -0.9227 C 0 0 0 0 0 0 8.0738 -4.3682 -1.2095 C 0 0 0 0 0 0 7.5990 -3.1764 -0.6278 C 0 0 0 0 0 0 8.4502 -2.4658 0.2435 C 0 0 0 0 0 0 9.7439 -2.9417 0.5314 C 0 0 0 0 0 0 6.2366 -2.7254 -0.9616 C 0 0 0 0 0 0 5.2891 -2.1629 -0.1762 C 0 0 0 0 0 0 5.2815 -1.9373 1.2607 C 0 0 0 0 0 0 6.1256 -2.1984 2.1118 O 0 0 0 0 0 0 4.1098 -1.3742 1.5292 N 0 0 0 0 0 0 3.3390 -1.2157 0.3860 N 0 0 0 0 0 0 4.0016 -1.7087 -0.6702 C 0 0 0 0 0 0 3.5802 -1.7477 -1.8260 O 0 0 0 0 0 0 2.0064 -0.7262 0.4396 C 0 0 0 0 0 0 0.9623 -1.5797 0.0235 C 0 0 0 0 0 0 -0.3764 -1.1634 0.1112 C 0 0 0 0 0 0 -0.6936 0.1076 0.6203 C 0 0 0 0 0 0 0.3402 0.9817 1.0377 C 0 0 0 0 0 0 1.7004 0.5691 0.9423 C 0 0 0 0 0 0 2.7201 1.4719 1.3354 C 0 0 0 0 0 0 2.4012 2.7471 1.8363 C 0 0 0 0 0 0 1.0579 3.1426 1.9460 C 0 0 0 0 0 0 0.0338 2.2659 1.5454 C 0 0 0 0 0 0 -2.5336 0.5994 0.7228 Br 0 0 0 0 0 0 12.1153 -6.0534 -1.1522 H 0 0 0 0 0 0 12.8080 -6.2408 0.4596 H 0 0 0 0 0 0 11.1350 -6.6826 0.1802 H 0 0 0 0 0 0 12.5154 -2.7774 0.4541 H 0 0 0 0 0 0 12.2863 -3.6938 1.9505 H 0 0 0 0 0 0 13.4932 -4.1984 0.7664 H 0 0 0 0 0 0 9.6883 -5.7588 -1.3979 H 0 0 0 0 0 0 7.4432 -4.9301 -1.8826 H 0 0 0 0 0 0 8.1244 -1.5426 0.6974 H 0 0 0 0 0 0 10.3523 -2.3692 1.2138 H 0 0 0 0 0 0 5.9990 -2.8068 -2.0135 H 0 0 0 0 0 0 3.6952 -1.0919 2.4034 H 0 0 0 0 0 0 1.1839 -2.5638 -0.3648 H 0 0 0 0 0 0 -1.1690 -1.8231 -0.2101 H 0 0 0 0 0 0 3.7643 1.2136 1.2466 H 0 0 0 0 0 0 3.1890 3.4259 2.1310 H 0 0 0 0 0 0 0.8109 4.1228 2.3285 H 0 0 0 0 0 0 -0.9893 2.6006 1.6307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03858729 > 24.9304 > 7.87463e-05 > 1 > ZINC03858729-2196 $$$$ ZINC03858730 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 9.6783 1.5275 -6.7081 C 0 0 0 0 0 0 8.2920 1.1638 -6.4244 N 0 0 0 0 0 0 7.3614 1.4397 -7.5164 C 0 0 0 0 0 0 7.8986 0.6256 -5.2397 C 0 0 0 0 0 0 8.8454 0.1099 -4.3237 C 0 0 0 0 0 0 8.4371 -0.4476 -3.0967 C 0 0 0 0 0 0 7.0735 -0.5038 -2.7484 C 0 0 0 0 0 0 6.1234 0.0031 -3.6590 C 0 0 0 0 0 0 6.5303 0.5614 -4.8861 C 0 0 0 0 0 0 6.7023 -1.0961 -1.4516 C 0 0 0 0 0 0 5.7629 -0.7120 -0.5566 C 0 0 0 0 0 0 5.4683 -1.4443 0.6577 C 0 0 0 0 0 0 5.9650 -2.4891 1.0697 O 0 0 0 0 0 0 4.5184 -0.7583 1.2790 N 0 0 0 0 0 0 4.1580 0.3759 0.5647 N 0 0 0 0 0 0 4.9102 0.4705 -0.5431 C 0 0 0 0 0 0 4.8565 1.3997 -1.3465 O 0 0 0 0 0 0 3.2234 1.3162 1.0756 C 0 0 0 0 0 0 3.6706 2.6277 1.3433 C 0 0 0 0 0 0 2.7999 3.5775 1.9026 C 0 0 0 0 0 0 1.4726 3.2316 2.2086 C 0 0 0 0 0 0 1.0024 1.9220 1.9422 C 0 0 0 0 0 0 1.8778 0.9571 1.3660 C 0 0 0 0 0 0 1.3775 -0.3376 1.0781 C 0 0 0 0 0 0 0.0461 -0.6796 1.3767 C 0 0 0 0 0 0 -0.8081 0.2695 1.9619 C 0 0 0 0 0 0 -0.3332 1.5638 2.2395 C 0 0 0 0 0 0 0.3517 4.5687 2.9794 Br 0 0 0 0 0 0 10.2698 0.6367 -6.9229 H 0 0 0 0 0 0 9.7600 2.1998 -7.5630 H 0 0 0 0 0 0 10.1255 2.0415 -5.8560 H 0 0 0 0 0 0 6.6739 0.6049 -7.6594 H 0 0 0 0 0 0 6.7764 2.3348 -7.3011 H 0 0 0 0 0 0 7.8757 1.5941 -8.4657 H 0 0 0 0 0 0 9.9003 0.1244 -4.5485 H 0 0 0 0 0 0 9.1847 -0.8321 -2.4187 H 0 0 0 0 0 0 5.0694 -0.0345 -3.4303 H 0 0 0 0 0 0 5.7668 0.9478 -5.5428 H 0 0 0 0 0 0 7.2282 -2.0143 -1.2280 H 0 0 0 0 0 0 4.0478 -0.9160 2.1563 H 0 0 0 0 0 0 4.6894 2.9126 1.1204 H 0 0 0 0 0 0 3.1508 4.5793 2.1027 H 0 0 0 0 0 0 1.9961 -1.0877 0.6094 H 0 0 0 0 0 0 -0.3227 -1.6701 1.1504 H 0 0 0 0 0 0 -1.8321 0.0094 2.1900 H 0 0 0 0 0 0 -1.0152 2.2762 2.6794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03858730 > 24.8773 > 5.06663e-05 > 1 > ZINC03858730-2197 $$$$ ZINC03858767 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.1670 -4.2387 -7.3975 C 0 0 0 0 0 0 -3.5381 -3.1306 -6.4283 C 0 0 0 0 0 0 -2.7837 -2.9626 -5.2496 C 0 0 0 0 0 0 -3.1044 -1.9423 -4.3357 C 0 0 0 0 0 0 -4.1858 -1.0687 -4.5888 C 0 0 0 0 0 0 -4.9429 -1.2428 -5.7706 C 0 0 0 0 0 0 -4.6249 -2.2641 -6.6909 C 0 0 0 0 0 0 -5.4534 -2.4140 -7.9549 C 0 0 0 0 0 0 -4.5451 -0.0461 -3.6632 N 0 0 0 0 0 0 -3.7612 0.6823 -2.8456 C 0 0 0 0 0 0 -2.5364 0.5998 -2.7808 O 0 0 0 0 0 0 -4.6517 1.5800 -2.1198 C 0 0 0 0 0 0 -4.3682 2.5030 -1.1728 C 0 0 0 0 0 0 -3.1634 2.8810 -0.4979 C 0 0 0 0 0 0 -2.8361 4.0022 0.2112 C 0 0 0 0 0 0 -1.4899 3.8311 0.6382 C 0 0 0 0 0 0 -1.0762 2.6180 0.1595 C 0 0 0 0 0 0 -2.0968 2.0384 -0.5363 O 0 0 0 0 0 0 0.1769 1.8691 0.2495 C 0 0 0 0 0 0 0.3947 0.7468 -0.5847 C 0 0 0 0 0 0 1.5941 0.0130 -0.5110 C 0 0 0 0 0 0 2.5943 0.3911 0.4024 C 0 0 0 0 0 0 2.3894 1.5031 1.2395 C 0 0 0 0 0 0 1.1902 2.2372 1.1655 C 0 0 0 0 0 0 1.0235 3.2974 1.9907 F 0 0 0 0 0 0 -5.9868 1.3243 -2.6133 C 0 0 0 0 0 0 -7.0454 1.8535 -2.2840 O 0 0 0 0 0 0 -5.8649 0.3632 -3.5173 N 0 0 0 0 0 0 -4.0000 -4.9301 -7.5258 H 0 0 0 0 0 0 -2.9063 -3.8232 -8.3711 H 0 0 0 0 0 0 -2.3107 -4.8110 -7.0396 H 0 0 0 0 0 0 -1.9502 -3.6162 -5.0359 H 0 0 0 0 0 0 -2.5109 -1.8429 -3.4381 H 0 0 0 0 0 0 -5.7655 -0.5792 -5.9908 H 0 0 0 0 0 0 -5.9183 -3.3994 -7.9923 H 0 0 0 0 0 0 -6.2470 -1.6683 -8.0061 H 0 0 0 0 0 0 -4.8259 -2.2933 -8.8383 H 0 0 0 0 0 0 -5.2264 3.0461 -0.8015 H 0 0 0 0 0 0 -3.4847 4.8450 0.3997 H 0 0 0 0 0 0 -0.8923 4.5143 1.2220 H 0 0 0 0 0 0 -0.3595 0.4416 -1.2975 H 0 0 0 0 0 0 1.7445 -0.8393 -1.1582 H 0 0 0 0 0 0 3.5153 -0.1693 0.4616 H 0 0 0 0 0 0 3.1520 1.7981 1.9447 H 0 0 0 0 0 0 -6.5572 -0.1378 -4.0499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC03858767 > 0.471032 > 6.70314e-05 > 1 > ZINC03858767-2198 $$$$ ZINC03858768 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.8492 -3.8308 -8.7638 C 0 0 0 0 0 0 -3.0865 -4.2514 -7.3095 C 0 0 0 0 0 0 -3.4053 -3.0648 -6.4209 C 0 0 0 0 0 0 -4.7395 -2.6467 -6.2471 C 0 0 0 0 0 0 -5.0350 -1.5433 -5.4235 C 0 0 0 0 0 0 -3.9994 -0.8450 -4.7589 C 0 0 0 0 0 0 -2.6620 -1.2673 -4.9438 C 0 0 0 0 0 0 -2.3678 -2.3701 -5.7681 C 0 0 0 0 0 0 -4.3152 0.2850 -3.9494 N 0 0 0 0 0 0 -3.7025 0.7410 -2.8402 C 0 0 0 0 0 0 -2.7345 0.2113 -2.2983 O 0 0 0 0 0 0 -4.4420 1.9263 -2.4234 C 0 0 0 0 0 0 -4.2276 2.7588 -1.3794 C 0 0 0 0 0 0 -3.2044 2.8405 -0.3813 C 0 0 0 0 0 0 -3.1674 3.4753 0.8281 C 0 0 0 0 0 0 -1.8936 3.1913 1.3943 C 0 0 0 0 0 0 -1.2327 2.3964 0.4980 C 0 0 0 0 0 0 -2.0334 2.1798 -0.5853 O 0 0 0 0 0 0 0.0911 1.7747 0.4813 C 0 0 0 0 0 0 0.3944 0.7758 -0.4742 C 0 0 0 0 0 0 1.6637 0.1674 -0.5062 C 0 0 0 0 0 0 2.6511 0.5523 0.4184 C 0 0 0 0 0 0 2.3636 1.5461 1.3718 C 0 0 0 0 0 0 1.0941 2.1542 1.4040 C 0 0 0 0 0 0 0.8540 3.1120 2.3302 F 0 0 0 0 0 0 -5.5328 2.0821 -3.3600 C 0 0 0 0 0 0 -6.4070 2.9446 -3.3893 O 0 0 0 0 0 0 -5.4112 1.0914 -4.2316 N 0 0 0 0 0 0 -2.6206 -4.6953 -9.3873 H 0 0 0 0 0 0 -3.7300 -3.3420 -9.1809 H 0 0 0 0 0 0 -2.0133 -3.1347 -8.8398 H 0 0 0 0 0 0 -2.2055 -4.7652 -6.9223 H 0 0 0 0 0 0 -3.9049 -4.9708 -7.2585 H 0 0 0 0 0 0 -5.5413 -3.1736 -6.7443 H 0 0 0 0 0 0 -6.0680 -1.2557 -5.2978 H 0 0 0 0 0 0 -1.8463 -0.7492 -4.4598 H 0 0 0 0 0 0 -1.3402 -2.6785 -5.8973 H 0 0 0 0 0 0 -4.9415 3.5664 -1.2928 H 0 0 0 0 0 0 -3.9602 4.0710 1.2560 H 0 0 0 0 0 0 -1.5066 3.5240 2.3452 H 0 0 0 0 0 0 -0.3519 0.4616 -1.1914 H 0 0 0 0 0 0 1.8766 -0.5961 -1.2408 H 0 0 0 0 0 0 3.6255 0.0878 0.3968 H 0 0 0 0 0 0 3.1173 1.8482 2.0834 H 0 0 0 0 0 0 -5.9317 0.8760 -5.0661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC03858768 > 1.00096 > 8.91726e-05 > 1 > ZINC03858768-2199 $$$$ ZINC03858863 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.9559 -2.3584 0.8422 C 0 0 0 0 0 0 3.9214 -0.9130 0.3889 C 0 0 0 0 0 0 5.1199 -0.2453 0.0679 C 0 0 0 0 0 0 5.0868 1.0979 -0.3495 C 0 0 0 0 0 0 3.8580 1.7775 -0.4496 C 0 0 0 0 0 0 2.6470 1.1201 -0.1295 C 0 0 0 0 0 0 2.6905 -0.2324 0.2855 C 0 0 0 0 0 0 1.3901 1.7813 -0.2509 N 0 0 0 0 0 0 1.0836 3.0786 -0.0596 C 0 0 0 0 0 0 1.8764 3.9474 0.2979 O 0 0 0 0 0 0 -0.3457 3.2028 -0.3190 C 0 0 0 0 0 0 -1.1420 4.2952 -0.2789 C 0 0 0 0 0 0 -0.8913 5.6870 -0.0555 C 0 0 0 0 0 0 -1.7250 6.7138 0.2872 C 0 0 0 0 0 0 -0.9126 7.8774 0.3867 C 0 0 0 0 0 0 0.3683 7.4887 0.1034 C 0 0 0 0 0 0 0.3824 6.1509 -0.1643 O 0 0 0 0 0 0 1.6477 8.1942 0.0348 C 0 0 0 0 0 0 2.8588 7.4642 -0.0213 C 0 0 0 0 0 0 4.0996 8.1263 -0.0891 C 0 0 0 0 0 0 4.1463 9.5319 -0.1042 C 0 0 0 0 0 0 2.9494 10.2695 -0.0518 C 0 0 0 0 0 0 1.7087 9.6074 0.0165 C 0 0 0 0 0 0 0.5765 10.3484 0.0585 F 0 0 0 0 0 0 -0.8237 1.8756 -0.6374 C 0 0 0 0 0 0 -1.9628 1.5133 -0.9204 O 0 0 0 0 0 0 0.2357 1.0816 -0.5808 N 0 0 0 0 0 0 3.8264 -3.0246 -0.0110 H 0 0 0 0 0 0 4.9071 -2.5951 1.3202 H 0 0 0 0 0 0 3.1617 -2.5609 1.5615 H 0 0 0 0 0 0 6.0689 -0.7575 0.1418 H 0 0 0 0 0 0 6.0059 1.6105 -0.5943 H 0 0 0 0 0 0 3.8587 2.8070 -0.7785 H 0 0 0 0 0 0 1.7825 -0.7553 0.5463 H 0 0 0 0 0 0 -2.1814 4.1039 -0.5079 H 0 0 0 0 0 0 -2.7903 6.6387 0.4486 H 0 0 0 0 0 0 -1.2249 8.8790 0.6394 H 0 0 0 0 0 0 2.8458 6.3828 -0.0061 H 0 0 0 0 0 0 5.0147 7.5528 -0.1278 H 0 0 0 0 0 0 5.0960 10.0429 -0.1561 H 0 0 0 0 0 0 2.9774 11.3488 -0.0651 H 0 0 0 0 0 0 0.3415 0.1022 -0.7888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 42 1 0 0 0 M END > ZINC03858863 > 3.64251 > 9.80147e-05 > 1 > ZINC03858863-2200 $$$$ ZINC03858871 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.5807 5.3273 1.7381 C 0 0 0 0 0 0 -2.2359 4.2009 0.9565 C 0 0 0 0 0 0 -3.6435 4.0999 0.9515 C 0 0 0 0 0 0 -4.2816 3.0674 0.2404 C 0 0 0 0 0 0 -3.5138 2.1317 -0.4749 C 0 0 0 0 0 0 -2.1096 2.2254 -0.4762 C 0 0 0 0 0 0 -1.4562 3.2529 0.2469 C 0 0 0 0 0 0 -0.0419 3.4062 0.2537 N 0 0 0 0 0 0 0.9140 2.4874 0.0401 C 0 0 0 0 0 0 0.7008 1.2969 -0.1922 O 0 0 0 0 0 0 2.3532 3.0061 0.1223 C 0 0 0 0 0 0 3.3154 1.9004 -0.0009 N 0 0 0 0 0 0 3.8620 1.5386 -1.1798 C 0 0 0 0 0 0 3.5990 2.1296 -2.2271 O 0 0 0 0 0 0 4.8041 0.4173 -1.0319 C 0 0 0 0 0 0 5.4679 -0.2468 -2.0051 C 0 0 0 0 0 0 5.3517 -0.1536 -3.4709 C 0 0 0 0 0 0 4.1038 -0.0790 -4.1296 C 0 0 0 0 0 0 4.0392 -0.0000 -5.5342 C 0 0 0 0 0 0 5.2228 -0.0014 -6.2957 C 0 0 0 0 0 0 6.4703 -0.0835 -5.6493 C 0 0 0 0 0 0 6.5322 -0.1610 -4.2442 C 0 0 0 0 0 0 5.0103 0.0776 0.6832 S 0 0 0 0 0 0 3.8366 1.2908 1.0616 C 0 0 0 0 0 0 3.5488 1.5575 2.2285 O 0 0 0 0 0 0 -1.0440 5.9969 1.0658 H 0 0 0 0 0 0 -2.3206 5.9188 2.2781 H 0 0 0 0 0 0 -0.8795 4.9261 2.4706 H 0 0 0 0 0 0 -4.2448 4.8143 1.4947 H 0 0 0 0 0 0 -5.3597 2.9947 0.2410 H 0 0 0 0 0 0 -3.9995 1.3406 -1.0272 H 0 0 0 0 0 0 -1.5509 1.4999 -1.0485 H 0 0 0 0 0 0 0.2875 4.3199 0.5151 H 0 0 0 0 0 0 2.5054 3.7487 -0.6626 H 0 0 0 0 0 0 2.4882 3.5372 1.0660 H 0 0 0 0 0 0 6.1350 -1.0297 -1.6757 H 0 0 0 0 0 0 3.1834 -0.0823 -3.5636 H 0 0 0 0 0 0 3.0790 0.0633 -6.0253 H 0 0 0 0 0 0 5.1729 0.0609 -7.3733 H 0 0 0 0 0 0 7.3804 -0.0851 -6.2313 H 0 0 0 0 0 0 7.4964 -0.2214 -3.7608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC03858871 > -24.7117 > 7.72828e-05 > 1 > ZINC03858871-2201 $$$$ ZINC03859085 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 4.9261 0.8000 -2.2165 C 0 0 0 0 0 0 4.2753 1.9253 -1.6780 C 0 0 0 0 0 0 3.4517 1.7864 -0.5441 C 0 0 0 0 0 0 3.2673 0.5286 0.0650 C 0 0 0 0 0 0 3.9267 -0.6001 -0.4841 C 0 0 0 0 0 0 4.7508 -0.4617 -1.6184 C 0 0 0 0 0 0 2.4451 0.4860 1.1692 O 0 0 0 0 0 0 2.2432 -0.7749 1.8094 C 0 0 0 0 0 0 1.3063 -0.6047 3.0078 C 0 0 0 0 0 0 0.9907 -1.5928 3.6677 O 0 0 0 0 0 0 0.8871 0.6511 3.2458 N 0 0 0 0 0 0 0.0260 1.1721 4.2509 C 0 0 0 0 0 0 -0.3382 2.5331 4.1329 C 0 0 0 0 0 0 -1.1828 3.1365 5.0850 C 0 0 0 0 0 0 -1.6604 2.3685 6.1618 C 0 0 0 0 0 0 -1.3051 0.9993 6.3146 C 0 0 0 0 0 0 -0.4600 0.4153 5.3480 C 0 0 0 0 0 0 -1.8823 0.4590 7.4469 N 0 0 0 0 0 0 -2.5579 1.4890 7.9540 C 0 0 0 0 0 0 -2.4884 2.6459 7.2423 N 0 0 0 0 0 0 -3.0875 3.9371 7.5521 C 0 0 0 0 0 0 -4.2432 3.8367 8.5537 C 0 0 0 0 0 0 -3.7072 2.9357 10.0249 S 0 0 0 0 0 0 -3.3705 1.3432 9.2125 C 0 0 0 0 0 0 5.5586 0.9044 -3.0865 H 0 0 0 0 0 0 4.4072 2.8959 -2.1338 H 0 0 0 0 0 0 2.9559 2.6551 -0.1369 H 0 0 0 0 0 0 3.8191 -1.5850 -0.0560 H 0 0 0 0 0 0 5.2496 -1.3270 -2.0304 H 0 0 0 0 0 0 1.7947 -1.4906 1.1188 H 0 0 0 0 0 0 3.1901 -1.1825 2.1666 H 0 0 0 0 0 0 1.2480 1.3076 2.5677 H 0 0 0 0 0 0 0.0260 3.1279 3.3062 H 0 0 0 0 0 0 -1.4603 4.1745 4.9921 H 0 0 0 0 0 0 -0.2009 -0.6231 5.4831 H 0 0 0 0 0 0 -3.4371 4.3944 6.6258 H 0 0 0 0 0 0 -2.3035 4.5822 7.9511 H 0 0 0 0 0 0 -5.0979 3.3253 8.1090 H 0 0 0 0 0 0 -4.5807 4.8320 8.8448 H 0 0 0 0 0 0 -4.3151 0.8615 8.9601 H 0 0 0 0 0 0 -2.8475 0.6874 9.9091 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03859085 > 26.5577 > 9.44565e-05 > 1 > ZINC03859085-2202 $$$$ ZINC03859085 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.2557 -0.8017 -2.3377 C 0 0 0 0 0 0 2.9551 -1.1489 -1.9289 C 0 0 0 0 0 0 2.4296 -0.6242 -0.7324 C 0 0 0 0 0 0 3.1918 0.2507 0.0687 C 0 0 0 0 0 0 4.5017 0.5952 -0.3509 C 0 0 0 0 0 0 5.0275 0.0702 -1.5478 C 0 0 0 0 0 0 2.5993 0.7161 1.2223 O 0 0 0 0 0 0 3.3467 1.6122 2.0455 C 0 0 0 0 0 0 2.5024 2.0029 3.2605 C 0 0 0 0 0 0 2.9677 2.7500 4.1185 O 0 0 0 0 0 0 1.2651 1.4785 3.3071 N 0 0 0 0 0 0 0.2449 1.6157 4.2903 C 0 0 0 0 0 0 -0.8534 0.7285 4.1996 C 0 0 0 0 0 0 -1.9267 0.7702 5.1157 C 0 0 0 0 0 0 -1.8572 1.7305 6.1187 C 0 0 0 0 0 0 -0.7769 2.6304 6.2138 C 0 0 0 0 0 0 0.2843 2.5995 5.3148 C 0 0 0 0 0 0 -2.2217 3.1097 7.8858 C 0 0 0 0 0 0 -2.7086 2.0529 7.1743 N 0 0 0 0 0 0 -3.9796 1.3280 7.3419 C 0 0 0 0 0 0 -4.6352 1.6181 8.7056 C 0 0 0 0 0 0 -4.6731 3.4033 9.0544 S 0 0 0 0 0 0 -2.8845 3.7398 9.0768 C 0 0 0 0 0 0 4.6612 -1.2034 -3.2558 H 0 0 0 0 0 0 2.3610 -1.8183 -2.5344 H 0 0 0 0 0 0 1.4301 -0.8983 -0.4302 H 0 0 0 0 0 0 5.1295 1.2597 0.2228 H 0 0 0 0 0 0 6.0267 0.3370 -1.8616 H 0 0 0 0 0 0 4.2659 1.1404 2.3965 H 0 0 0 0 0 0 3.6077 2.5179 1.4957 H 0 0 0 0 0 0 1.0904 0.8663 2.5195 H 0 0 0 0 0 0 -0.8827 -0.0147 3.4124 H 0 0 0 0 0 0 -2.7573 0.0840 5.0335 H 0 0 0 0 0 0 1.1023 3.3004 5.3985 H 0 0 0 0 0 0 -3.7980 0.2573 7.2351 H 0 0 0 0 0 0 -4.6443 1.6358 6.5325 H 0 0 0 0 0 0 -4.0956 1.1111 9.5070 H 0 0 0 0 0 0 -5.6550 1.2294 8.7238 H 0 0 0 0 0 0 -2.4529 3.3299 9.9907 H 0 0 0 0 0 0 -2.7205 4.8178 9.0822 H 0 0 0 0 0 0 -1.0353 3.4594 7.3109 N 0 3 0 0 0 0 -0.4507 4.2175 7.6389 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 34 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 41 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03859085 > 47.1687 > 9.93254e-05 > 1 > ZINC03859085-2203 $$$$ ZINC03859086 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 7.3465 -1.1453 0.3051 C 0 0 0 0 0 0 6.3790 -0.7525 -0.7897 C 0 0 0 0 0 0 5.1522 -0.1176 -0.4564 C 0 0 0 0 0 0 4.2684 0.2368 -1.4470 C 0 0 0 0 0 0 4.6080 -0.0346 -2.7344 N 0 0 0 0 0 0 5.8333 -0.6621 -3.0376 C 0 0 0 0 0 0 6.6907 -1.0075 -2.0588 N 0 0 0 0 0 0 5.8434 -0.7803 -4.4093 C 0 0 0 0 0 0 4.6142 -0.2089 -4.8358 C 0 0 0 0 0 0 3.8621 0.2427 -3.8580 N 0 0 0 0 0 0 6.8852 -1.3689 -5.2611 C 0 0 0 0 0 0 8.2412 -1.3761 -4.8618 C 0 0 0 0 0 0 9.2296 -1.9385 -5.6922 C 0 0 0 0 0 0 8.8736 -2.4990 -6.9320 C 0 0 0 0 0 0 7.5276 -2.4958 -7.3404 C 0 0 0 0 0 0 6.5391 -1.9329 -6.5101 C 0 0 0 0 0 0 10.0840 -3.1883 -7.9492 Cl 0 0 0 0 0 0 3.0840 0.8402 -1.2219 N 0 0 0 0 0 0 2.5626 1.3744 0.0242 C 0 0 0 0 0 0 1.1393 1.8907 -0.0715 C 0 0 0 0 0 0 0.1236 1.1386 -0.6935 C 0 0 0 0 0 0 -1.1812 1.6592 -0.7268 C 0 0 0 0 0 0 -1.4217 2.9078 -0.1292 C 0 0 0 0 0 0 -0.4618 3.6290 0.4801 N 0 0 0 0 0 0 0.7876 3.1272 0.5072 C 0 0 0 0 0 0 6.8691 -1.8285 1.0075 H 0 0 0 0 0 0 8.2244 -1.6433 -0.1087 H 0 0 0 0 0 0 7.6819 -0.2632 0.8503 H 0 0 0 0 0 0 4.9175 0.0793 0.5834 H 0 0 0 0 0 0 4.2637 -0.1129 -5.8542 H 0 0 0 0 0 0 8.5414 -0.9474 -3.9170 H 0 0 0 0 0 0 10.2626 -1.9394 -5.3779 H 0 0 0 0 0 0 7.2543 -2.9281 -8.2914 H 0 0 0 0 0 0 5.5119 -1.9506 -6.8419 H 0 0 0 0 0 0 2.6078 1.0794 -2.0867 H 0 0 0 0 0 0 3.2198 2.1764 0.3646 H 0 0 0 0 0 0 2.5898 0.5962 0.7884 H 0 0 0 0 0 0 0.3408 0.1778 -1.1376 H 0 0 0 0 0 0 -1.9843 1.1136 -1.1990 H 0 0 0 0 0 0 -2.4130 3.3365 -0.1362 H 0 0 0 0 0 0 1.5295 3.7316 1.0083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 M END > ZINC03859086 > -24.1383 > 0.00013692 > 1 > ZINC03859086-2204 $$$$ ZINC03859153 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 3.5806 17.5551 0.8300 C 0 0 0 0 0 0 3.3836 16.0523 1.0364 C 0 0 0 0 0 0 2.3494 15.6141 0.1678 O 0 0 0 0 0 0 1.9991 14.2816 0.1884 C 0 0 0 0 0 0 0.9669 13.8811 -0.6814 C 0 0 0 0 0 0 0.5420 12.5403 -0.7318 C 0 0 0 0 0 0 1.1467 11.5660 0.0958 C 0 0 0 0 0 0 2.1823 11.9654 0.9724 C 0 0 0 0 0 0 2.6058 13.3075 1.0185 C 0 0 0 0 0 0 0.7185 10.1998 0.0466 N 0 0 0 0 0 0 1.5652 9.1667 -0.1833 C 0 0 0 0 0 0 2.7773 9.3035 -0.3690 O 0 0 0 0 0 0 0.8900 7.8699 -0.1918 C 0 0 0 0 0 0 1.5629 6.7174 -0.4066 C 0 0 0 0 0 0 1.0190 5.3644 -0.4401 C 0 0 0 0 0 0 1.8247 4.3168 -0.6886 N 0 0 0 0 0 0 2.8141 4.3766 -0.8624 H 0 0 0 0 0 0 1.0386 3.1785 -0.6593 C 0 0 0 0 0 0 1.2908 1.8073 -0.8398 C 0 0 0 0 0 0 0.2178 0.8990 -0.7362 C 0 0 0 0 0 0 -1.0840 1.3673 -0.4559 C 0 0 0 0 0 0 -1.3244 2.7471 -0.2768 C 0 0 0 0 0 0 -0.2670 3.6741 -0.3757 C 0 0 0 0 0 0 -0.2599 5.0518 -0.2414 N 0 0 0 0 0 0 -0.8297 8.1228 0.1071 S 0 0 0 0 0 0 -0.5569 9.8276 0.2191 C 0 0 0 0 0 0 -1.4943 10.5933 0.4467 O 0 0 0 0 0 0 3.8577 17.7731 -0.2016 H 0 0 0 0 0 0 2.6643 18.1019 1.0533 H 0 0 0 0 0 0 4.3681 17.9390 1.4783 H 0 0 0 0 0 0 3.1161 15.8568 2.0761 H 0 0 0 0 0 0 4.3141 15.5266 0.8163 H 0 0 0 0 0 0 0.4942 14.6154 -1.3167 H 0 0 0 0 0 0 -0.2566 12.2706 -1.4079 H 0 0 0 0 0 0 2.6660 11.2434 1.6144 H 0 0 0 0 0 0 3.4014 13.5631 1.7007 H 0 0 0 0 0 0 2.6292 6.7866 -0.5723 H 0 0 0 0 0 0 2.2864 1.4498 -1.0542 H 0 0 0 0 0 0 0.3898 -0.1608 -0.8717 H 0 0 0 0 0 0 -1.9030 0.6651 -0.3779 H 0 0 0 0 0 0 -2.3176 3.1096 -0.0626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 26 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC03859153 > 3.27284 > 7.93774e-05 > 1 > ZINC03859153-2205 $$$$ ZINC03859153 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.5744 17.6005 0.8113 C 0 0 0 0 0 0 3.3939 16.0963 1.0221 C 0 0 0 0 0 0 2.3529 15.6472 0.1669 O 0 0 0 0 0 0 2.0108 14.3132 0.1947 C 0 0 0 0 0 0 0.9663 13.9074 -0.6572 C 0 0 0 0 0 0 0.5470 12.5648 -0.7002 C 0 0 0 0 0 0 1.1705 11.5933 0.1172 C 0 0 0 0 0 0 2.2192 11.9985 0.9761 C 0 0 0 0 0 0 2.6364 13.3429 1.0146 C 0 0 0 0 0 0 0.7481 10.2257 0.0742 N 0 0 0 0 0 0 1.5977 9.1958 -0.1566 C 0 0 0 0 0 0 2.8083 9.3205 -0.3423 O 0 0 0 0 0 0 0.9246 7.8948 -0.1678 C 0 0 0 0 0 0 1.5946 6.7417 -0.3880 C 0 0 0 0 0 0 1.0678 5.3695 -0.4329 C 0 0 0 0 0 0 1.8328 4.2721 -0.6782 N 0 0 0 0 0 0 2.8310 4.2916 -0.8516 H 0 0 0 0 0 0 1.0182 3.1407 -0.6509 C 0 0 0 0 0 0 1.3095 1.7928 -0.8386 C 0 0 0 0 0 0 0.2263 0.8923 -0.7411 C 0 0 0 0 0 0 -1.0828 1.3415 -0.4672 C 0 0 0 0 0 0 -1.3679 2.7115 -0.2784 C 0 0 0 0 0 0 -0.2935 3.5908 -0.3764 C 0 0 0 0 0 0 -0.7915 8.1375 0.1339 S 0 0 0 0 0 0 -0.5256 9.8483 0.2481 C 0 0 0 0 0 0 -1.4716 10.5974 0.4782 O 0 0 0 0 0 0 3.8368 17.8206 -0.2236 H 0 0 0 0 0 0 2.6564 18.1398 1.0456 H 0 0 0 0 0 0 4.3663 17.9930 1.4492 H 0 0 0 0 0 0 3.1416 15.9000 2.0653 H 0 0 0 0 0 0 4.3266 15.5793 0.7910 H 0 0 0 0 0 0 0.4802 14.6411 -1.2837 H 0 0 0 0 0 0 -0.2621 12.2964 -1.3640 H 0 0 0 0 0 0 2.7199 11.2832 1.6122 H 0 0 0 0 0 0 3.4420 13.6056 1.6827 H 0 0 0 0 0 0 2.6619 6.8216 -0.5554 H 0 0 0 0 0 0 2.3062 1.4278 -1.0496 H 0 0 0 0 0 0 0.4002 -0.1689 -0.8793 H 0 0 0 0 0 0 -1.8849 0.6151 -0.4012 H 0 0 0 0 0 0 -2.3793 3.0346 -0.0693 H 0 0 0 0 0 0 -0.2232 4.9776 -0.2482 N 0 3 0 0 0 0 -0.9961 5.6007 -0.0507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 41 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03859153 > 46.9735 > 4.73168e-05 > 1 > ZINC03859153-2206 $$$$ ZINC03859277 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -10.7686 0.0645 11.4451 C 0 0 0 0 0 0 -11.9020 0.2358 10.6287 C 0 0 0 0 0 0 -11.7524 0.4655 9.2470 C 0 0 0 0 0 0 -10.4610 0.5311 8.6687 C 0 0 0 0 0 0 -9.3311 0.3496 9.4955 C 0 0 0 0 0 0 -9.4825 0.1201 10.8768 C 0 0 0 0 0 0 -10.2192 0.7457 7.2843 N 0 0 0 0 0 0 -11.0489 1.1541 6.3076 C 0 0 0 0 0 0 -12.2347 1.4312 6.4675 O 0 0 0 0 0 0 -10.4481 1.2828 4.9088 C 0 0 0 0 0 0 -8.6528 0.9794 4.8107 S 0 0 0 0 0 0 -8.2362 1.2030 3.1131 C 0 0 0 0 0 0 -6.9363 1.0722 2.6381 C 0 0 0 0 0 0 -6.6969 1.2690 1.2609 C 0 0 0 0 0 0 -5.2657 1.0649 1.0910 C 0 0 0 0 0 0 -4.3287 1.0915 0.0415 C 0 0 0 0 0 0 -2.9697 0.8244 0.3124 C 0 0 0 0 0 0 -2.5863 0.5295 1.6452 C 0 0 0 0 0 0 -3.4432 0.4931 2.6869 N 0 0 0 0 0 0 -4.7412 0.7582 2.3779 C 0 0 0 0 0 0 -5.7675 0.7676 3.3021 O 0 0 0 0 0 0 -1.1362 0.2532 2.0108 C 0 0 0 0 0 0 -0.2513 -0.0757 0.7994 C 0 0 0 0 0 0 -0.5030 0.9002 -0.3554 C 0 0 0 0 0 0 -1.9622 0.8371 -0.8290 C 0 0 0 0 0 0 -7.6891 1.5750 0.4174 N 0 0 0 0 0 0 -8.8951 1.6735 0.9906 C 0 0 0 0 0 0 -9.2311 1.5090 2.2699 N 0 0 0 0 0 0 -10.8865 -0.1114 12.5047 H 0 0 0 0 0 0 -12.8913 0.1898 11.0601 H 0 0 0 0 0 0 -12.6464 0.5819 8.6536 H 0 0 0 0 0 0 -8.3352 0.3888 9.0787 H 0 0 0 0 0 0 -8.6108 -0.0134 11.5007 H 0 0 0 0 0 0 -9.2685 0.6093 6.9724 H 0 0 0 0 0 0 -10.6569 2.2852 4.5341 H 0 0 0 0 0 0 -10.9617 0.5852 4.2470 H 0 0 0 0 0 0 -4.6602 1.3144 -0.9620 H 0 0 0 0 0 0 -1.0913 -0.5601 2.7363 H 0 0 0 0 0 0 -0.7519 1.1402 2.5153 H 0 0 0 0 0 0 -0.4737 -1.0880 0.4596 H 0 0 0 0 0 0 0.7990 -0.0692 1.0913 H 0 0 0 0 0 0 -0.2745 1.9127 -0.0191 H 0 0 0 0 0 0 0.1701 0.6946 -1.1888 H 0 0 0 0 0 0 -2.1715 1.6748 -1.4959 H 0 0 0 0 0 0 -2.1145 -0.0712 -1.4139 H 0 0 0 0 0 0 -9.7082 1.9198 0.3247 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 28 2 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 M END > ZINC03859277 > -102.08 > 9.61429e-05 > 1 > ZINC03859277-2207 $$$$ ZINC03859471 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.2128 2.6794 -0.5502 C 0 0 0 0 0 0 -1.0022 1.3008 -0.3481 C 0 0 0 0 0 0 0.2825 0.8247 -0.0179 C 0 0 0 0 0 0 1.3595 1.7243 0.1115 C 0 0 0 0 0 0 1.1435 3.0988 -0.0912 C 0 0 0 0 0 0 -0.1385 3.5817 -0.4217 C 0 0 0 0 0 0 2.2949 3.9760 0.0607 C 0 0 0 0 0 0 3.5234 3.5260 0.3959 C 0 0 0 0 0 0 3.7174 2.0441 0.5739 C 0 0 0 0 0 0 4.8065 1.5358 0.8375 O 0 0 0 0 0 0 2.6084 1.2449 0.4311 O 0 0 0 0 0 0 4.6340 4.5099 0.4800 C 0 0 0 0 0 0 5.7600 4.3224 1.2489 C 0 0 0 0 0 0 6.8407 5.6871 1.1685 S 0 0 0 0 0 0 5.6888 6.4857 0.1012 C 0 0 0 0 0 0 4.6007 5.7633 -0.1507 N 0 0 0 0 0 0 5.8904 7.7503 -0.4294 N 0 0 0 0 0 0 7.2101 8.1787 -0.6444 N 0 0 0 0 0 0 7.7184 9.2835 0.0109 C 0 0 0 0 0 0 8.9953 9.7047 -0.0340 C 0 0 0 0 0 0 9.4571 10.9371 0.7234 C 0 0 0 0 0 0 10.6106 10.6088 1.6877 C 0 0 0 0 0 0 11.6517 9.7121 1.0454 C 0 0 0 0 0 0 11.4204 8.9996 -0.0707 C 0 0 0 0 0 0 10.0934 8.9856 -0.8143 C 0 0 0 0 0 0 -2.1980 3.0445 -0.8036 H 0 0 0 0 0 0 -1.8253 0.6077 -0.4466 H 0 0 0 0 0 0 0.4439 -0.2324 0.1360 H 0 0 0 0 0 0 -0.3021 4.6385 -0.5765 H 0 0 0 0 0 0 2.1285 5.0303 -0.1042 H 0 0 0 0 0 0 6.0285 3.4669 1.8513 H 0 0 0 0 0 0 5.1813 8.0578 -1.0811 H 0 0 0 0 0 0 7.8421 7.5643 -1.1443 H 0 0 0 0 0 0 6.9784 9.8247 0.5853 H 0 0 0 0 0 0 9.7910 11.6716 -0.0105 H 0 0 0 0 0 0 8.6284 11.3940 1.2658 H 0 0 0 0 0 0 11.0854 11.5308 2.0245 H 0 0 0 0 0 0 10.2285 10.1039 2.5757 H 0 0 0 0 0 0 12.6134 9.6517 1.5347 H 0 0 0 0 0 0 12.2093 8.3875 -0.4838 H 0 0 0 0 0 0 9.8174 7.9514 -1.0168 H 0 0 0 0 0 0 10.2294 9.4823 -1.7752 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03859471 > 22.6506 > 7.33957e-05 > 1 > ZINC03859471-2208 $$$$ ZINC03859630 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 7.5259 12.5507 4.7739 C 0 0 0 0 0 0 6.4892 13.1432 4.0296 C 0 0 0 0 0 0 5.7658 12.3790 3.0930 C 0 0 0 0 0 0 6.0682 11.0132 2.8866 C 0 0 0 0 0 0 7.1154 10.4308 3.6382 C 0 0 0 0 0 0 7.8384 11.1930 4.5766 C 0 0 0 0 0 0 5.3717 10.2797 1.9849 N 0 0 0 0 0 0 5.9799 9.1659 1.2470 C 0 0 0 0 0 0 5.4451 9.0647 -0.1949 C 0 0 0 0 0 0 3.9849 9.0293 -0.2144 N 0 0 0 0 0 0 3.4500 10.2457 0.3953 C 0 0 0 0 0 0 3.9124 10.3709 1.8589 C 0 0 0 0 0 0 3.3160 7.8061 -0.1356 C 0 0 0 0 0 0 3.8621 6.6737 0.1211 N 0 0 0 0 0 0 2.9092 5.6688 0.1067 C 0 0 0 0 0 0 3.2132 4.4903 0.2758 O 0 0 0 0 0 0 1.5375 6.1417 -0.1447 C 0 0 0 0 0 0 0.4076 5.4011 -0.1830 C 0 0 0 0 0 0 0.2146 3.9749 0.1365 C 0 0 0 0 0 0 0.6363 3.4463 1.3767 C 0 0 0 0 0 0 0.4141 2.0917 1.6917 C 0 0 0 0 0 0 -0.2435 1.2547 0.7708 C 0 0 0 0 0 0 -0.6758 1.7742 -0.4638 C 0 0 0 0 0 0 -0.4478 3.1267 -0.7807 C 0 0 0 0 0 0 -0.8637 3.6039 -1.9891 O 0 0 0 0 0 0 1.5646 7.8689 -0.4499 S 0 0 0 0 0 0 8.0810 13.1361 5.4929 H 0 0 0 0 0 0 6.2500 14.1867 4.1723 H 0 0 0 0 0 0 4.9905 12.8632 2.5196 H 0 0 0 0 0 0 7.3654 9.3877 3.5164 H 0 0 0 0 0 0 8.6316 10.7324 5.1469 H 0 0 0 0 0 0 5.7782 8.2372 1.7834 H 0 0 0 0 0 0 7.0643 9.2790 1.2095 H 0 0 0 0 0 0 5.8618 8.1862 -0.6904 H 0 0 0 0 0 0 5.7834 9.9250 -0.7732 H 0 0 0 0 0 0 3.8062 11.1055 -0.1735 H 0 0 0 0 0 0 2.3629 10.2894 0.3462 H 0 0 0 0 0 0 3.4742 9.5646 2.4492 H 0 0 0 0 0 0 3.5231 11.2944 2.2857 H 0 0 0 0 0 0 -0.5118 5.9293 -0.3897 H 0 0 0 0 0 0 1.1340 4.0817 2.0946 H 0 0 0 0 0 0 0.7468 1.6966 2.6407 H 0 0 0 0 0 0 -0.4163 0.2153 1.0092 H 0 0 0 0 0 0 -1.1795 1.1333 -1.1726 H 0 0 0 0 0 0 -0.5151 4.4638 -2.1646 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 26 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 M END > ZINC03859630 > 28.0433 > 9.83066e-05 > 1 > ZINC03859630-2209 $$$$ ZINC03859724 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.1013 5.8931 -2.9520 C 0 0 0 0 0 0 -3.7712 6.0374 -2.2035 C 0 0 0 0 0 0 -3.9303 6.7758 -0.8807 C 0 0 0 0 0 0 -3.7910 8.1803 -0.8809 C 0 0 0 0 0 0 -3.9280 8.9167 0.3102 C 0 0 0 0 0 0 -4.2079 8.2533 1.5178 C 0 0 0 0 0 0 -4.3522 6.8542 1.5331 C 0 0 0 0 0 0 -4.2180 6.1044 0.3408 C 0 0 0 0 0 0 -4.3719 4.6834 0.4013 N 0 0 0 0 0 0 -3.2479 3.9141 0.4886 C 0 0 0 0 0 0 -2.1436 4.4400 0.6590 O 0 0 0 0 0 0 -3.4237 2.4508 0.3946 C 0 0 0 0 0 0 -2.4084 1.5740 0.1886 C 0 0 0 0 0 0 -1.0311 1.7658 -0.1495 C 0 0 0 0 0 0 0.1082 1.0791 0.1655 C 0 0 0 0 0 0 1.1809 1.7706 -0.4668 C 0 0 0 0 0 0 0.6248 2.8341 -1.1213 C 0 0 0 0 0 0 -0.7244 2.8233 -0.9487 O 0 0 0 0 0 0 1.1776 3.9075 -1.9423 C 0 0 0 0 0 0 2.4632 3.7900 -2.5182 C 0 0 0 0 0 0 2.9889 4.8277 -3.3137 C 0 0 0 0 0 0 2.2369 5.9946 -3.5403 C 0 0 0 0 0 0 0.9579 6.1236 -2.9700 C 0 0 0 0 0 0 0.4311 5.0859 -2.1764 C 0 0 0 0 0 0 2.7435 6.9908 -4.3050 F 0 0 0 0 0 0 -4.7921 1.9441 0.5310 C 0 0 0 0 0 0 -5.0872 0.7523 0.6153 O 0 0 0 0 0 0 -5.7712 2.8527 0.5159 N 0 0 0 0 0 0 -5.6360 4.1802 0.4142 C 0 0 0 0 0 0 -6.6492 4.8731 0.3499 O 0 0 0 0 0 0 -5.8302 5.3320 -2.3677 H 0 0 0 0 0 0 -5.5350 6.8696 -3.1694 H 0 0 0 0 0 0 -4.9612 5.3731 -3.8997 H 0 0 0 0 0 0 -3.0632 6.5847 -2.8272 H 0 0 0 0 0 0 -3.3163 5.0602 -2.0509 H 0 0 0 0 0 0 -3.5775 8.7026 -1.8022 H 0 0 0 0 0 0 -3.8178 9.9915 0.2965 H 0 0 0 0 0 0 -4.3126 8.8175 2.4330 H 0 0 0 0 0 0 -4.5678 6.3581 2.4679 H 0 0 0 0 0 0 -2.6799 0.5279 0.1572 H 0 0 0 0 0 0 0.1659 0.1934 0.7813 H 0 0 0 0 0 0 2.2328 1.5316 -0.4402 H 0 0 0 0 0 0 3.0564 2.9011 -2.3593 H 0 0 0 0 0 0 3.9706 4.7336 -3.7533 H 0 0 0 0 0 0 0.3848 7.0228 -3.1397 H 0 0 0 0 0 0 -0.5492 5.2088 -1.7355 H 0 0 0 0 0 0 -6.7153 2.5043 0.5625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 M END > ZINC03859724 > -11.0117 > 4.81233e-05 > 1 > ZINC03859724-2210 $$$$ ZINC03859731 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 6.1388 -4.1524 0.7697 C 0 0 0 0 0 0 4.6348 -4.2628 0.6295 C 0 0 0 0 0 0 3.8812 -3.1509 0.1980 C 0 0 0 0 0 0 2.4824 -3.2518 0.0708 C 0 0 0 0 0 0 1.8354 -4.4653 0.3721 C 0 0 0 0 0 0 2.5828 -5.5775 0.8042 C 0 0 0 0 0 0 3.9819 -5.4758 0.9346 C 0 0 0 0 0 0 0.0885 -4.5947 0.2007 S 0 0 0 0 0 0 -0.0253 -4.7426 -1.5435 C 0 0 0 0 0 0 -0.1270 -5.9138 -2.2286 C 0 0 0 0 0 0 -0.1641 -5.5152 -3.5955 C 0 0 0 0 0 0 -0.0827 -4.1451 -3.6182 C 0 0 0 0 0 0 0.0021 -3.6560 -2.3489 O 0 0 0 0 0 0 -0.0500 -3.2171 -4.7064 C 0 0 0 0 0 0 0.3719 -1.9368 -4.8114 C 0 0 0 0 0 0 1.0330 -1.0959 -3.8282 C 0 0 0 0 0 0 1.4197 -1.3457 -2.6908 O 0 0 0 0 0 0 1.2075 0.0767 -4.4239 N 0 0 0 0 0 0 0.7626 0.0685 -5.7405 N 0 0 0 0 0 0 0.2446 -1.1413 -6.0186 C 0 0 0 0 0 0 -0.2506 -1.4928 -7.0900 O 0 0 0 0 0 0 0.8680 1.2247 -6.5677 C 0 0 0 0 0 0 1.0452 1.1168 -7.9677 C 0 0 0 0 0 0 1.1707 2.2718 -8.7636 C 0 0 0 0 0 0 1.1243 3.5469 -8.1700 C 0 0 0 0 0 0 0.9522 3.6661 -6.7785 C 0 0 0 0 0 0 0.8273 2.5119 -5.9807 C 0 0 0 0 0 0 6.6187 -5.1156 0.5939 H 0 0 0 0 0 0 6.5450 -3.4390 0.0521 H 0 0 0 0 0 0 6.3988 -3.8163 1.7737 H 0 0 0 0 0 0 4.3678 -2.2165 -0.0407 H 0 0 0 0 0 0 1.9064 -2.4030 -0.2703 H 0 0 0 0 0 0 2.0829 -6.5059 1.0371 H 0 0 0 0 0 0 4.5489 -6.3322 1.2693 H 0 0 0 0 0 0 -0.1626 -6.9071 -1.8072 H 0 0 0 0 0 0 -0.2346 -6.1552 -4.4625 H 0 0 0 0 0 0 -0.5060 -3.6217 -5.5992 H 0 0 0 0 0 0 1.7025 0.8976 -4.1168 H 0 0 0 0 0 0 1.0908 0.1494 -8.4472 H 0 0 0 0 0 0 1.3024 2.1772 -9.8320 H 0 0 0 0 0 0 1.2184 4.4324 -8.7826 H 0 0 0 0 0 0 0.9117 4.6452 -6.3231 H 0 0 0 0 0 0 0.6813 2.6324 -4.9175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03859731 > 6.72718 > 8.01278e-05 > 1 > ZINC03859731-2211 $$$$ ZINC03859732 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.5464 4.4498 -5.8908 C 0 0 0 0 0 0 0.3742 5.0745 -4.5219 C 0 0 0 0 0 0 0.0979 4.2607 -3.4030 C 0 0 0 0 0 0 -0.0651 4.8412 -2.1305 C 0 0 0 0 0 0 0.0406 6.2363 -1.9757 C 0 0 0 0 0 0 0.3135 7.0531 -3.0895 C 0 0 0 0 0 0 0.4809 6.4723 -4.3622 C 0 0 0 0 0 0 -0.1793 6.9622 -0.3871 S 0 0 0 0 0 0 -1.9282 6.8886 -0.2700 C 0 0 0 0 0 0 -2.7803 7.9073 -0.5662 C 0 0 0 0 0 0 -4.0740 7.3559 -0.3406 C 0 0 0 0 0 0 -3.8929 6.0586 0.0697 C 0 0 0 0 0 0 -2.5638 5.7604 0.1208 O 0 0 0 0 0 0 -4.8296 5.0311 0.4058 C 0 0 0 0 0 0 -4.7462 3.6818 0.4172 C 0 0 0 0 0 0 -5.8074 2.8159 0.8803 C 0 0 0 0 0 0 -6.9100 3.1178 1.3299 O 0 0 0 0 0 0 -5.3558 1.5777 0.7407 N 0 0 0 0 0 0 -4.0680 1.5517 0.2184 N 0 0 0 0 0 0 -3.6596 2.8128 -0.0191 C 0 0 0 0 0 0 -2.5913 3.1207 -0.5445 O 0 0 0 0 0 0 -3.3904 0.3212 -0.0236 C 0 0 0 0 0 0 -1.9831 0.2218 0.0881 C 0 0 0 0 0 0 -1.3335 -1.0083 -0.1313 C 0 0 0 0 0 0 -2.0826 -2.1532 -0.4604 C 0 0 0 0 0 0 -3.4829 -2.0670 -0.5700 C 0 0 0 0 0 0 -4.1344 -0.8375 -0.3503 C 0 0 0 0 0 0 0.9545 3.4419 -5.8097 H 0 0 0 0 0 0 -0.4155 4.3913 -6.4005 H 0 0 0 0 0 0 1.2270 5.0393 -6.5057 H 0 0 0 0 0 0 0.0038 3.1900 -3.5115 H 0 0 0 0 0 0 -0.2870 4.2181 -1.2758 H 0 0 0 0 0 0 0.3946 8.1229 -2.9672 H 0 0 0 0 0 0 0.6891 7.1048 -5.2127 H 0 0 0 0 0 0 -2.5106 8.8975 -0.9014 H 0 0 0 0 0 0 -5.0271 7.8466 -0.4716 H 0 0 0 0 0 0 -5.7614 5.4344 0.7769 H 0 0 0 0 0 0 -5.7610 0.6929 0.9980 H 0 0 0 0 0 0 -1.3867 1.0857 0.3460 H 0 0 0 0 0 0 -0.2581 -1.0710 -0.0461 H 0 0 0 0 0 0 -1.5822 -3.0962 -0.6303 H 0 0 0 0 0 0 -4.0575 -2.9453 -0.8272 H 0 0 0 0 0 0 -5.2083 -0.7959 -0.4552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03859732 > 6.65369 > 9.58015e-05 > 1 > ZINC03859732-2212 $$$$ ZINC03859825 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.5918 7.0742 -0.7546 C 0 0 0 0 0 0 3.5730 5.6054 -0.3842 C 0 0 0 0 0 0 4.6943 4.9398 -0.0512 C 0 0 0 0 0 0 4.6356 3.5287 0.3030 C 0 0 0 0 0 0 5.6537 2.8861 0.5723 O 0 0 0 0 0 0 3.3883 2.9709 0.3015 N 0 0 0 0 0 0 2.2269 3.6950 -0.0939 C 0 0 0 0 0 0 2.3456 4.9500 -0.4074 N 0 0 0 0 0 0 0.9796 3.0515 -0.1472 N 0 0 0 0 0 0 0.8624 1.7968 0.1177 C 0 0 0 0 0 0 1.9286 1.0143 0.4923 N 0 0 0 0 0 0 3.2214 1.5962 0.8323 C 0 0 2 0 0 0 3.9446 0.9678 0.3088 H 0 0 0 0 0 0 3.5080 1.4838 2.3284 C 0 0 0 0 0 0 2.6162 2.0558 3.2621 C 0 0 0 0 0 0 2.8714 1.9548 4.6433 C 0 0 0 0 0 0 4.0217 1.2827 5.0990 C 0 0 0 0 0 0 4.9167 0.7132 4.1729 C 0 0 0 0 0 0 4.6602 0.8126 2.7914 C 0 0 0 0 0 0 -0.3535 1.1442 0.0453 N 0 0 0 0 0 0 -1.5897 1.8064 -0.3292 C 0 0 0 0 0 0 -2.7660 0.8561 -0.2694 C 0 0 0 0 0 0 -3.2790 0.2852 -1.4521 C 0 0 0 0 0 0 -4.3613 -0.6144 -1.3897 C 0 0 0 0 0 0 -4.9300 -0.9475 -0.1447 C 0 0 0 0 0 0 -4.4156 -0.3821 1.0384 C 0 0 0 0 0 0 -3.3332 0.5173 0.9763 C 0 0 0 0 0 0 4.1796 7.2312 -1.6593 H 0 0 0 0 0 0 2.5830 7.4474 -0.9368 H 0 0 0 0 0 0 4.0306 7.6655 0.0496 H 0 0 0 0 0 0 5.6487 5.4456 -0.0373 H 0 0 0 0 0 0 1.8468 0.0504 0.7818 H 0 0 0 0 0 0 1.7312 2.5724 2.9163 H 0 0 0 0 0 0 2.1854 2.3952 5.3526 H 0 0 0 0 0 0 4.2204 1.2086 6.1585 H 0 0 0 0 0 0 5.8045 0.2056 4.5218 H 0 0 0 0 0 0 5.3619 0.3869 2.0880 H 0 0 0 0 0 0 -0.5009 0.1610 0.2159 H 0 0 0 0 0 0 -1.7689 2.6499 0.3396 H 0 0 0 0 0 0 -1.4904 2.2196 -1.3343 H 0 0 0 0 0 0 -2.8436 0.5358 -2.4091 H 0 0 0 0 0 0 -4.7558 -1.0483 -2.2972 H 0 0 0 0 0 0 -5.7614 -1.6360 -0.0976 H 0 0 0 0 0 0 -4.8523 -0.6370 1.9933 H 0 0 0 0 0 0 -2.9391 0.9502 1.8850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03859825 > 12_S_6_11_14_13 > -30.3748 > 7.10364e-05 > 1 > 12_S_6_11_14_13 > 12_S_6_11_14_13 > ZINC03859825-2213 $$$$ ZINC03859856 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.2763 3.6242 -11.2202 C 0 0 0 0 0 0 -3.0333 4.1238 -10.0071 C 0 0 0 0 0 0 -4.4087 4.4159 -10.1024 C 0 0 0 0 0 0 -5.1114 4.8852 -8.9755 C 0 0 0 0 0 0 -4.4490 5.0653 -7.7405 C 0 0 0 0 0 0 -3.0684 4.7786 -7.6541 C 0 0 0 0 0 0 -2.3643 4.3099 -8.7807 C 0 0 0 0 0 0 -5.1653 5.5338 -6.6093 N 0 0 0 0 0 0 -4.9061 5.3737 -5.2602 C 0 0 0 0 0 0 -5.8808 5.9875 -4.6132 C 0 0 0 0 0 0 -5.8603 5.9607 -3.1875 C 0 0 0 0 0 0 -4.7250 5.2421 -2.8272 C 0 0 0 0 0 0 -3.7703 4.6261 -4.2094 S 0 0 0 0 0 0 -4.2586 4.9123 -1.4644 C 0 0 0 0 0 0 -5.0085 5.0589 -0.5027 O 0 0 0 0 0 0 -2.9922 4.4993 -1.3286 N 0 0 0 0 0 0 -2.3703 4.1689 -0.0534 C 0 0 0 0 0 0 -1.1297 3.3044 -0.2131 C 0 0 0 0 0 0 -1.1330 2.1591 -1.0331 C 0 0 0 0 0 0 0.0392 1.3907 -1.1273 C 0 0 0 0 0 0 1.1657 1.7899 -0.3886 C 0 0 0 0 0 0 1.1746 2.8753 0.4079 N 0 0 0 0 0 0 0.0490 3.6087 0.4970 C 0 0 0 0 0 0 -6.7940 6.5519 -5.5224 C 0 0 0 0 0 0 -6.3360 6.2596 -6.7491 N 0 0 0 0 0 0 -8.0544 7.3353 -5.3154 C 0 0 0 0 0 0 -1.8801 4.4659 -11.7886 H 0 0 0 0 0 0 -1.4433 2.9856 -10.9250 H 0 0 0 0 0 0 -2.9284 3.0444 -11.8741 H 0 0 0 0 0 0 -4.9325 4.2846 -11.0381 H 0 0 0 0 0 0 -6.1658 5.1057 -9.0600 H 0 0 0 0 0 0 -2.5328 4.9284 -6.7303 H 0 0 0 0 0 0 -1.3077 4.0993 -8.6997 H 0 0 0 0 0 0 -6.6190 6.4269 -2.5763 H 0 0 0 0 0 0 -2.4211 4.4503 -2.1568 H 0 0 0 0 0 0 -3.0778 3.6336 0.5835 H 0 0 0 0 0 0 -2.1217 5.0958 0.4663 H 0 0 0 0 0 0 -2.0192 1.8721 -1.5807 H 0 0 0 0 0 0 0.0766 0.5073 -1.7474 H 0 0 0 0 0 0 2.0826 1.2211 -0.4363 H 0 0 0 0 0 0 0.0941 4.4679 1.1501 H 0 0 0 0 0 0 -7.8359 8.3954 -5.1901 H 0 0 0 0 0 0 -8.7273 7.2315 -6.1668 H 0 0 0 0 0 0 -8.5869 6.9942 -4.4280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03859856 > 1.97403 > 0.000118258 > 1 > ZINC03859856-2214 $$$$ ZINC03859863 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.6191 10.4077 -0.6758 C 0 0 0 0 0 0 4.5282 8.8994 -0.5729 C 0 0 0 0 0 0 5.5640 8.1652 0.0388 C 0 0 0 0 0 0 5.4770 6.7627 0.1351 C 0 0 0 0 0 0 4.3531 6.0789 -0.3762 C 0 0 0 0 0 0 3.3211 6.8194 -0.9948 C 0 0 0 0 0 0 3.4068 8.2214 -1.0909 C 0 0 0 0 0 0 4.3120 4.7322 -0.2902 N 0 0 0 0 0 0 3.2874 3.8273 -0.0425 C 0 0 0 0 0 0 2.0692 4.1944 0.1623 N 0 0 0 0 0 0 1.0455 3.2613 0.3866 C 0 0 0 0 0 0 -0.1892 3.6396 0.5254 N 0 0 0 0 0 0 -1.2230 2.7313 0.7329 C 0 0 0 0 0 0 -0.9696 1.4104 0.7811 C 0 0 0 0 0 0 0.3913 0.9159 0.6279 C 0 0 0 0 0 0 0.6481 -0.2907 0.6375 O 0 0 0 0 0 0 1.3523 1.8726 0.4612 N 0 0 0 0 0 0 2.7761 1.4606 0.4689 C 0 0 1 0 0 0 2.8733 0.6539 -0.2604 H 0 0 0 0 0 0 3.6654 2.5031 -0.0283 N 0 0 0 0 0 0 3.2439 0.9234 1.8209 C 0 0 0 0 0 0 3.3705 1.7982 2.9226 C 0 0 0 0 0 0 3.8006 1.3105 4.1722 C 0 0 0 0 0 0 4.1046 -0.0550 4.3287 C 0 0 0 0 0 0 3.9773 -0.9325 3.2351 C 0 0 0 0 0 0 3.5490 -0.4454 1.9843 C 0 0 0 0 0 0 4.6320 -0.6523 5.8579 Cl 0 0 0 0 0 0 -2.6237 3.2861 0.8914 C 0 0 0 0 0 0 5.0913 10.6929 -1.6160 H 0 0 0 0 0 0 3.6274 10.8595 -0.6380 H 0 0 0 0 0 0 5.2069 10.8205 0.1445 H 0 0 0 0 0 0 6.4281 8.6747 0.4397 H 0 0 0 0 0 0 6.2799 6.2237 0.6155 H 0 0 0 0 0 0 2.4535 6.3138 -1.3943 H 0 0 0 0 0 0 2.6042 8.7694 -1.5624 H 0 0 0 0 0 0 5.2601 4.3981 -0.2767 H 0 0 0 0 0 0 -1.7713 0.7037 0.9385 H 0 0 0 0 0 0 4.6049 2.1725 -0.1929 H 0 0 0 0 0 0 3.1377 2.8484 2.8092 H 0 0 0 0 0 0 3.8959 1.9827 5.0125 H 0 0 0 0 0 0 4.2027 -1.9816 3.3599 H 0 0 0 0 0 0 3.4376 -1.1316 1.1568 H 0 0 0 0 0 0 -2.6182 4.3770 0.8840 H 0 0 0 0 0 0 -3.2628 2.9452 0.0764 H 0 0 0 0 0 0 -3.0610 2.9570 1.8344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03859863 > 18_R_17_20_21_19 > -25.8661 > 0.000134976 > 1 > 18_R_17_20_21_19 > 18_R_17_20_21_19 > ZINC03859863-2215 $$$$ ZINC03859864 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.1204 -7.5451 0.3610 C 0 0 0 0 0 0 -1.9052 -6.6435 0.2951 C 0 0 0 0 0 0 -0.7359 -7.0741 -0.3633 C 0 0 0 0 0 0 0.3927 -6.2336 -0.4251 C 0 0 0 0 0 0 0.3644 -4.9531 0.1678 C 0 0 0 0 0 0 -0.8081 -4.5295 0.8326 C 0 0 0 0 0 0 -1.9370 -5.3685 0.8943 C 0 0 0 0 0 0 1.4714 -4.1821 0.1142 N 0 0 0 0 0 0 1.6703 -2.8162 -0.0415 C 0 0 0 0 0 0 0.6983 -1.9869 -0.2083 N 0 0 0 0 0 0 0.9235 -0.6147 -0.3952 C 0 0 0 0 0 0 -0.0605 0.2031 -0.6185 N 0 0 0 0 0 0 0.1407 1.5641 -0.8276 C 0 0 0 0 0 0 1.3846 2.0777 -0.8187 C 0 0 0 0 0 0 2.5343 1.2176 -0.5769 C 0 0 0 0 0 0 3.6873 1.6562 -0.5925 O 0 0 0 0 0 0 2.2494 -0.0982 -0.3443 N 0 0 0 0 0 0 3.3439 -0.9983 0.0903 C 0 0 2 0 0 0 4.1527 -0.8806 -0.6337 H 0 0 0 0 0 0 2.9850 -2.4084 0.0002 N 0 0 0 0 0 0 3.9022 -0.6512 1.4699 C 0 0 0 0 0 0 3.1229 -0.8823 2.6251 C 0 0 0 0 0 0 3.6302 -0.5646 3.9003 C 0 0 0 0 0 0 4.9183 -0.0116 4.0283 C 0 0 0 0 0 0 5.6986 0.2240 2.8804 C 0 0 0 0 0 0 5.1931 -0.0954 1.6046 C 0 0 0 0 0 0 5.5397 0.3773 5.5892 Cl 0 0 0 0 0 0 -1.0815 2.4256 -1.0702 C 0 0 0 0 0 0 -3.0888 -8.1537 1.2648 H 0 0 0 0 0 0 -4.0389 -6.9575 0.3738 H 0 0 0 0 0 0 -3.1602 -8.2106 -0.5018 H 0 0 0 0 0 0 -0.7006 -8.0493 -0.8266 H 0 0 0 0 0 0 1.2737 -6.5835 -0.9423 H 0 0 0 0 0 0 -0.8489 -3.5531 1.2939 H 0 0 0 0 0 0 -2.8258 -5.0234 1.4019 H 0 0 0 0 0 0 2.2654 -4.7923 0.0247 H 0 0 0 0 0 0 1.5432 3.1333 -0.9849 H 0 0 0 0 0 0 3.7550 -3.0152 0.2419 H 0 0 0 0 0 0 2.1322 -1.3065 2.5337 H 0 0 0 0 0 0 3.0313 -0.7431 4.7815 H 0 0 0 0 0 0 6.6834 0.6565 2.9804 H 0 0 0 0 0 0 5.7939 0.1066 0.7292 H 0 0 0 0 0 0 -1.9964 1.8329 -1.0246 H 0 0 0 0 0 0 -1.1501 3.2116 -0.3177 H 0 0 0 0 0 0 -1.0298 2.8925 -2.0541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03859864 > 18_S_17_20_21_19 > -25.8892 > 0.000105866 > 1 > 18_S_17_20_21_19 > 18_S_17_20_21_19 > ZINC03859864-2216 $$$$ ZINC03859875 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 1.3289 7.6471 0.1763 C 0 0 0 0 0 0 0.4540 6.4351 0.1381 C 0 0 0 0 0 0 0.7772 5.1207 -0.0490 C 0 0 0 0 0 0 -0.4296 4.3734 0.0250 C 0 0 0 0 0 0 -1.4684 5.2343 0.2460 C 0 0 0 0 0 0 -0.9225 6.5106 0.3193 N 0 0 0 0 0 0 -1.6505 7.6974 0.5481 C 0 0 0 0 0 0 -1.9011 8.5869 -0.5161 C 0 0 0 0 0 0 -2.6304 9.7700 -0.2847 C 0 0 0 0 0 0 -3.1096 10.0627 1.0080 C 0 0 0 0 0 0 -2.8589 9.1713 2.0712 C 0 0 0 0 0 0 -2.1288 7.9898 1.8411 C 0 0 0 0 0 0 -3.3193 9.4427 3.3258 O 0 0 0 0 0 0 -2.9395 4.9966 0.3991 C 0 0 0 0 0 0 -0.5844 2.9164 -0.1115 C 0 0 0 0 0 0 0.0970 2.0349 -0.8738 C 0 0 0 0 0 0 1.1224 2.3042 -1.8957 C 0 0 0 0 0 0 1.5766 3.3660 -2.3100 O 0 0 0 0 0 0 1.6217 1.1232 -2.5020 N 0 0 0 0 0 0 2.5699 0.8845 -3.4780 C 0 0 0 0 0 0 3.4032 1.7002 -4.2361 C 0 0 0 0 0 0 4.2554 1.0481 -5.1531 C 0 0 0 0 0 0 4.2542 -0.3585 -5.2862 C 0 0 0 0 0 0 3.4011 -1.1783 -4.5102 C 0 0 0 0 0 0 2.5597 -0.5321 -3.6053 C 0 0 0 0 0 0 1.0511 0.0250 -2.0442 C 0 0 0 0 0 0 -0.1610 0.2625 -0.8285 S 0 0 0 0 0 0 1.1759 8.2105 1.0973 H 0 0 0 0 0 0 2.3819 7.3700 0.1269 H 0 0 0 0 0 0 1.1171 8.3073 -0.6648 H 0 0 0 0 0 0 1.7796 4.7504 -0.2031 H 0 0 0 0 0 0 -1.5336 8.3578 -1.5060 H 0 0 0 0 0 0 -2.8232 10.4530 -1.0991 H 0 0 0 0 0 0 -3.6683 10.9730 1.1711 H 0 0 0 0 0 0 -1.9332 7.3066 2.6546 H 0 0 0 0 0 0 -3.7827 10.2630 3.4004 H 0 0 0 0 0 0 -3.2458 5.1282 1.4371 H 0 0 0 0 0 0 -3.5147 5.6922 -0.2126 H 0 0 0 0 0 0 -3.2148 3.9879 0.0933 H 0 0 0 0 0 0 -1.3111 2.4973 0.5688 H 0 0 0 0 0 0 3.3952 2.7796 -4.1265 H 0 0 0 0 0 0 4.9238 1.6416 -5.7672 H 0 0 0 0 0 0 4.9264 -0.8161 -6.0040 H 0 0 0 0 0 0 3.4182 -2.2535 -4.6314 H 0 0 0 0 0 0 1.5999 -1.0346 -2.6960 N 0 3 0 0 0 0 1.3344 -1.9961 -2.5282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 26 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 45 2 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03859875 > 35.2968 > 6.8344e-05 > 1 > ZINC03859875-2217 $$$$ ZINC03859893 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.8621 -8.0170 -1.7662 C 0 0 0 0 0 0 1.5696 -6.5350 -1.8763 C 0 0 0 0 0 0 0.4846 -6.0815 -2.6516 C 0 0 0 0 0 0 0.2113 -4.7034 -2.7500 C 0 0 0 0 0 0 1.0180 -3.7560 -2.0779 C 0 0 0 0 0 0 2.1012 -4.2229 -1.2985 C 0 0 0 0 0 0 2.3754 -5.6005 -1.1973 C 0 0 0 0 0 0 0.7560 -2.4288 -2.1737 N 0 0 0 0 0 0 -0.5923 -1.8905 -2.3522 C 0 0 0 0 0 0 -0.8346 -0.6777 -1.5850 N 0 0 0 0 0 0 0.1607 0.0734 -1.2326 C 0 0 0 0 0 0 1.4853 -0.2251 -1.5279 N 0 0 0 0 0 0 2.4369 0.6316 -1.1069 C 0 0 0 0 0 0 3.6253 0.4778 -1.3916 O 0 0 0 0 0 0 1.8780 1.7334 -0.3246 C 0 0 0 0 0 0 2.5426 2.7519 0.2670 C 0 0 0 0 0 0 3.9900 2.9990 0.4199 C 0 0 0 0 0 0 4.8844 1.9752 0.8050 C 0 0 0 0 0 0 6.2598 2.2381 0.9508 C 0 0 0 0 0 0 6.7556 3.5341 0.7201 C 0 0 0 0 0 0 5.8739 4.5656 0.3474 C 0 0 0 0 0 0 4.4967 4.3020 0.2006 C 0 0 0 0 0 0 3.6553 5.3178 -0.1563 O 0 0 0 0 0 0 0.1237 1.6085 -0.3051 S 0 0 0 0 0 0 1.7984 -1.4109 -2.3383 C 0 0 0 0 0 0 2.9280 -8.1937 -1.6187 H 0 0 0 0 0 0 1.3224 -8.4449 -0.9211 H 0 0 0 0 0 0 1.5570 -8.5429 -2.6713 H 0 0 0 0 0 0 -0.1431 -6.7866 -3.1766 H 0 0 0 0 0 0 -0.6183 -4.3852 -3.3626 H 0 0 0 0 0 0 2.7232 -3.5321 -0.7499 H 0 0 0 0 0 0 3.2050 -5.9335 -0.5910 H 0 0 0 0 0 0 -1.3249 -2.6378 -2.0435 H 0 0 0 0 0 0 -0.7705 -1.7025 -3.4123 H 0 0 0 0 0 0 1.9343 3.4900 0.7690 H 0 0 0 0 0 0 4.5189 0.9764 0.9908 H 0 0 0 0 0 0 6.9322 1.4425 1.2377 H 0 0 0 0 0 0 7.8110 3.7365 0.8302 H 0 0 0 0 0 0 6.2668 5.5568 0.1772 H 0 0 0 0 0 0 4.1028 6.1302 -0.3304 H 0 0 0 0 0 0 2.7884 -1.7988 -2.0970 H 0 0 0 0 0 0 1.8405 -1.1135 -3.3871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03859893 > 1.46563 > 0.000137952 > 1 > ZINC03859893-2218 $$$$ ZINC03859938 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 9.4677 3.9735 -0.2343 C 0 0 0 0 0 0 8.7794 3.2070 -1.1912 C 0 0 0 0 0 0 7.3710 3.1889 -1.2040 C 0 0 0 0 0 0 6.6222 3.9392 -0.2634 C 0 0 0 0 0 0 7.3336 4.7027 0.6954 C 0 0 0 0 0 0 8.7419 4.7206 0.7101 C 0 0 0 0 0 0 5.2626 3.9183 -0.2747 N 0 0 0 0 0 0 4.4658 4.9600 0.3970 C 0 0 0 0 0 0 3.0608 5.1548 -0.2032 C 0 0 0 0 0 0 2.4014 3.8779 -0.3308 N 0 0 0 0 0 0 1.0570 3.5545 -0.2425 C 0 0 0 0 0 0 -0.1118 4.2894 0.0152 C 0 0 0 0 0 0 -1.3517 3.6204 0.0364 C 0 0 0 0 0 0 -1.4235 2.2241 -0.2052 C 0 0 0 0 0 0 -0.2326 1.5012 -0.4552 C 0 0 0 0 0 0 1.0196 2.1511 -0.4834 C 0 0 0 0 0 0 2.2852 1.6425 -0.7196 N 0 0 0 0 0 0 3.0439 2.7324 -0.6200 C 0 0 0 0 0 0 4.5327 2.7530 -0.8149 C 0 0 0 0 0 0 -2.6402 1.4864 -0.1815 N 0 0 0 0 0 0 -3.9169 1.9148 -0.2116 C 0 0 0 0 0 0 -4.2571 3.0888 -0.3481 O 0 0 0 0 0 0 -4.9590 0.8650 -0.1546 C 0 0 0 0 0 0 -6.2857 0.9266 -0.4963 C 0 0 0 0 0 0 -6.9821 -0.3001 -0.2800 C 0 0 0 0 0 0 -6.1788 -1.2843 0.2354 C 0 0 0 0 0 0 -4.5462 -0.7190 0.4721 S 0 0 0 0 0 0 10.5483 3.9868 -0.2236 H 0 0 0 0 0 0 9.3313 2.6315 -1.9198 H 0 0 0 0 0 0 6.8851 2.5948 -1.9619 H 0 0 0 0 0 0 6.8158 5.2758 1.4488 H 0 0 0 0 0 0 9.2648 5.3066 1.4517 H 0 0 0 0 0 0 4.9858 5.9181 0.3534 H 0 0 0 0 0 0 4.3780 4.6966 1.4523 H 0 0 0 0 0 0 3.1256 5.6068 -1.1938 H 0 0 0 0 0 0 2.4603 5.8153 0.4231 H 0 0 0 0 0 0 -0.0625 5.3513 0.1960 H 0 0 0 0 0 0 -2.2407 4.1997 0.2453 H 0 0 0 0 0 0 -0.2461 0.4398 -0.6413 H 0 0 0 0 0 0 4.7075 2.6911 -1.8889 H 0 0 0 0 0 0 4.9417 1.8424 -0.3746 H 0 0 0 0 0 0 -2.5494 0.4840 -0.1525 H 0 0 0 0 0 0 -6.7662 1.8109 -0.8904 H 0 0 0 0 0 0 -8.0336 -0.4113 -0.5043 H 0 0 0 0 0 0 -6.4444 -2.2991 0.4968 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 M END > ZINC03859938 > 35.3101 > 6.53525e-05 > 1 > ZINC03859938-2219 $$$$ ZINC03859938 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 9.3804 4.3882 -0.8594 C 0 0 0 0 0 0 8.5950 3.6274 -1.7442 C 0 0 0 0 0 0 7.2224 3.4403 -1.4892 C 0 0 0 0 0 0 6.6153 4.0128 -0.3465 C 0 0 0 0 0 0 7.4162 4.7798 0.5328 C 0 0 0 0 0 0 8.7891 4.9648 0.2791 C 0 0 0 0 0 0 5.2959 3.8249 -0.0986 N 0 0 0 0 0 0 4.4981 4.8647 0.5828 C 0 0 0 0 0 0 3.0237 4.9281 0.1152 C 0 0 0 0 0 0 2.4807 3.5736 0.0360 N 0 0 0 0 0 0 1.1191 3.2990 0.0273 C 0 0 0 0 0 0 -0.0049 4.1086 0.1176 C 0 0 0 0 0 0 -1.2563 3.4592 0.0749 C 0 0 0 0 0 0 -1.3676 2.0501 -0.0601 C 0 0 0 0 0 0 -0.2049 1.2435 -0.1358 C 0 0 0 0 0 0 1.0269 1.8955 -0.1010 C 0 0 0 0 0 0 3.2147 2.4508 -0.1113 C 0 0 0 0 0 0 4.7127 2.4725 -0.1800 C 0 0 0 0 0 0 -2.6282 1.3899 -0.0903 N 0 0 0 0 0 0 -3.8159 1.8797 -0.4913 C 0 0 0 0 0 0 -3.9562 3.0060 -0.9618 O 0 0 0 0 0 0 -4.9743 0.9630 -0.4159 C 0 0 0 0 0 0 -6.2041 1.0499 -1.0169 C 0 0 0 0 0 0 -7.0726 -0.0314 -0.6817 C 0 0 0 0 0 0 -6.4977 -0.9287 0.1805 C 0 0 0 0 0 0 -4.8738 -0.4585 0.6049 S 0 0 0 0 0 0 10.4339 4.5333 -1.0558 H 0 0 0 0 0 0 9.0464 3.1931 -2.6248 H 0 0 0 0 0 0 6.6468 2.8734 -2.2041 H 0 0 0 0 0 0 6.9971 5.2259 1.4223 H 0 0 0 0 0 0 9.3905 5.5500 0.9601 H 0 0 0 0 0 0 4.9506 5.8471 0.4331 H 0 0 0 0 0 0 4.5325 4.6726 1.6566 H 0 0 0 0 0 0 2.9545 5.3765 -0.8778 H 0 0 0 0 0 0 2.4260 5.5288 0.8027 H 0 0 0 0 0 0 0.0578 5.1830 0.2113 H 0 0 0 0 0 0 -2.1446 4.0755 0.1489 H 0 0 0 0 0 0 -0.2753 0.1712 -0.2406 H 0 0 0 0 0 0 5.0141 1.9813 -1.1046 H 0 0 0 0 0 0 5.1140 1.8745 0.6397 H 0 0 0 0 0 0 -2.6590 0.4194 0.1816 H 0 0 0 0 0 0 -6.5017 1.8511 -1.6791 H 0 0 0 0 0 0 -8.0765 -0.1073 -1.0770 H 0 0 0 0 0 0 -6.9334 -1.8278 0.5966 H 0 0 0 0 0 0 2.3408 1.4078 -0.1818 N 0 3 0 0 0 0 2.6302 0.4452 -0.2900 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 45 2 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03859938 > 61.8279 > 0.00013173 > 1 > ZINC03859938-2220 $$$$ ZINC03860016 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 1.2246 7.5671 0.4325 C 0 0 0 0 0 0 0.3383 6.3730 0.2750 C 0 0 0 0 0 0 0.6519 5.0602 0.0623 C 0 0 0 0 0 0 -0.5706 4.3374 -0.0000 C 0 0 0 0 0 0 -1.6082 5.2114 0.1701 C 0 0 0 0 0 0 -1.0463 6.4708 0.3402 N 0 0 0 0 0 0 -1.7693 7.6635 0.5652 C 0 0 0 0 0 0 -2.1201 8.4849 -0.5248 C 0 0 0 0 0 0 -2.8444 9.6733 -0.3045 C 0 0 0 0 0 0 -3.2168 10.0384 1.0049 C 0 0 0 0 0 0 -2.8653 9.2175 2.0951 C 0 0 0 0 0 0 -2.1409 8.0303 1.8778 C 0 0 0 0 0 0 -1.7994 7.2392 2.9359 O 0 0 0 0 0 0 -3.0921 5.0062 0.1946 C 0 0 0 0 0 0 -0.7387 2.8912 -0.2154 C 0 0 0 0 0 0 -0.0155 2.0329 -0.9659 C 0 0 0 0 0 0 1.0886 2.3301 -1.8936 C 0 0 0 0 0 0 1.5924 3.4015 -2.2154 O 0 0 0 0 0 0 1.6105 1.1705 -2.5217 N 0 0 0 0 0 0 2.6238 0.9604 -3.4371 C 0 0 0 0 0 0 3.5252 1.7947 -4.0898 C 0 0 0 0 0 0 4.4308 1.1709 -4.9748 C 0 0 0 0 0 0 4.4144 -0.2269 -5.1797 C 0 0 0 0 0 0 3.4919 -1.0658 -4.5109 C 0 0 0 0 0 0 2.5978 -0.4476 -3.6375 C 0 0 0 0 0 0 0.9882 0.0632 -2.1638 C 0 0 0 0 0 0 -0.3057 0.2660 -1.0284 S 0 0 0 0 0 0 1.0313 8.3020 -0.3493 H 0 0 0 0 0 0 1.0632 8.0494 1.3973 H 0 0 0 0 0 0 2.2757 7.2848 0.3724 H 0 0 0 0 0 0 1.6568 4.6742 -0.0242 H 0 0 0 0 0 0 -1.8327 8.2006 -1.5262 H 0 0 0 0 0 0 -3.1145 10.3052 -1.1387 H 0 0 0 0 0 0 -3.7721 10.9497 1.1758 H 0 0 0 0 0 0 -3.1500 9.4990 3.0987 H 0 0 0 0 0 0 -1.2894 6.4969 2.6398 H 0 0 0 0 0 0 -3.4955 5.2131 1.1864 H 0 0 0 0 0 0 -3.5889 5.6689 -0.5145 H 0 0 0 0 0 0 -3.3603 3.9838 -0.0688 H 0 0 0 0 0 0 -1.5222 2.4547 0.3866 H 0 0 0 0 0 0 3.5287 2.8673 -3.9263 H 0 0 0 0 0 0 5.1532 1.7796 -5.5076 H 0 0 0 0 0 0 5.1293 -0.6625 -5.8694 H 0 0 0 0 0 0 3.4988 -2.1337 -4.6858 H 0 0 0 0 0 0 1.5647 -0.9741 -2.8275 N 0 3 0 0 0 0 1.2706 -1.9370 -2.7295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 26 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 45 2 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03860016 > 40.0906 > 6.6464e-05 > 1 > ZINC03860016-2221 $$$$ ZINC03860035 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.0216 -8.4492 -2.7806 C 0 0 0 0 0 0 2.0171 -7.9847 -1.7209 C 0 0 0 0 0 0 1.7058 -6.5060 -1.8448 C 0 0 0 0 0 0 0.6439 -6.0697 -2.6610 C 0 0 0 0 0 0 0.3579 -4.6957 -2.7780 C 0 0 0 0 0 0 1.1308 -3.7345 -2.0861 C 0 0 0 0 0 0 2.1939 -4.1833 -1.2692 C 0 0 0 0 0 0 2.4804 -5.5568 -1.1496 C 0 0 0 0 0 0 0.8567 -2.4112 -2.2000 N 0 0 0 0 0 0 -0.4912 -1.8902 -2.4259 C 0 0 0 0 0 0 -0.7722 -0.6750 -1.6760 N 0 0 0 0 0 0 0.2025 0.0904 -1.2977 C 0 0 0 0 0 0 1.5393 -0.1944 -1.5480 N 0 0 0 0 0 0 2.4668 0.6766 -1.1034 C 0 0 0 0 0 0 3.6655 0.5349 -1.3487 O 0 0 0 0 0 0 1.8704 1.7772 -0.3477 C 0 0 0 0 0 0 2.5037 2.8079 0.2571 C 0 0 0 0 0 0 3.9425 3.0731 0.4544 C 0 0 0 0 0 0 4.8359 2.0629 0.8756 C 0 0 0 0 0 0 6.2027 2.3431 1.0634 C 0 0 0 0 0 0 6.6906 3.6432 0.8390 C 0 0 0 0 0 0 5.8094 4.6615 0.4304 C 0 0 0 0 0 0 4.4408 4.3805 0.2416 C 0 0 0 0 0 0 3.5995 5.3836 -0.1497 O 0 0 0 0 0 0 0.1179 1.6317 -0.3834 S 0 0 0 0 0 0 1.8920 -1.3823 -2.3388 C 0 0 0 0 0 0 2.6367 -8.2816 -3.7869 H 0 0 0 0 0 0 3.9651 -7.9099 -2.6905 H 0 0 0 0 0 0 3.2341 -9.5134 -2.6773 H 0 0 0 0 0 0 2.4077 -8.1883 -0.7229 H 0 0 0 0 0 0 1.0922 -8.5563 -1.8084 H 0 0 0 0 0 0 0.0461 -6.7863 -3.2049 H 0 0 0 0 0 0 -0.4536 -4.3913 -3.4212 H 0 0 0 0 0 0 2.7911 -3.4815 -0.7072 H 0 0 0 0 0 0 3.2968 -5.8769 -0.5190 H 0 0 0 0 0 0 -1.2246 -2.6439 -2.1355 H 0 0 0 0 0 0 -0.6372 -1.7118 -3.4925 H 0 0 0 0 0 0 1.8710 3.5422 0.7338 H 0 0 0 0 0 0 4.4763 1.0611 1.0571 H 0 0 0 0 0 0 6.8748 1.5576 1.3777 H 0 0 0 0 0 0 7.7395 3.8589 0.9812 H 0 0 0 0 0 0 6.1960 5.6560 0.2654 H 0 0 0 0 0 0 4.0429 6.2001 -0.3156 H 0 0 0 0 0 0 2.8782 -1.7567 -2.0629 H 0 0 0 0 0 0 1.9645 -1.0922 -3.3881 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 12 25 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03860035 > 0.366749 > 0.000104791 > 1 > ZINC03860035-2222 $$$$ ZINC03860097 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.3388 12.3608 7.6943 C 0 0 0 0 0 0 1.6161 12.5694 6.3308 C 0 0 0 0 0 0 0.6169 12.3446 5.3638 C 0 0 0 0 0 0 -0.6725 11.9053 5.7459 C 0 0 0 0 0 0 -0.9378 11.6992 7.1194 C 0 0 0 0 0 0 0.0598 11.9259 8.0876 C 0 0 0 0 0 0 -1.6379 11.6835 4.8220 N 0 0 0 0 0 0 -2.5270 10.5251 4.8640 C 0 0 0 0 0 0 -2.2179 9.5388 3.7225 C 0 0 0 0 0 0 -2.1201 10.1729 2.4026 N 0 0 0 0 0 0 -1.3672 11.4334 2.3699 C 0 0 0 0 0 0 -1.7149 12.3731 3.5381 C 0 0 0 0 0 0 -2.1567 9.3502 1.2805 C 0 0 0 0 0 0 -2.4712 10.0200 0.0973 N 0 0 0 0 0 0 -2.6674 11.0047 0.1234 H 0 0 0 0 0 0 -2.5633 9.4209 -1.1056 C 0 0 0 0 0 0 -2.8492 10.0684 -2.1099 O 0 0 0 0 0 0 -2.3062 7.9851 -1.0921 C 0 0 0 0 0 0 -2.0033 7.3602 0.0697 C 0 0 0 0 0 0 -1.9468 8.0720 1.2752 N 0 0 0 0 0 0 -1.7401 5.8713 0.1280 C 0 0 0 0 0 0 -0.0185 5.4784 -0.2838 S 0 0 0 0 0 0 0.1374 3.7285 -0.1479 C 0 0 0 0 0 0 1.3919 3.1164 -0.2939 C 0 0 0 0 0 0 1.4667 1.7184 -0.1815 C 0 0 0 0 0 0 0.2851 0.9996 0.0701 C 0 0 0 0 0 0 -0.9211 1.7115 0.1978 C 0 0 0 0 0 0 -1.0018 3.0515 0.0910 N 0 0 0 0 0 0 2.1052 12.5335 8.4365 H 0 0 0 0 0 0 2.5981 12.8984 6.0238 H 0 0 0 0 0 0 0.8652 12.4954 4.3245 H 0 0 0 0 0 0 -1.9160 11.3834 7.4488 H 0 0 0 0 0 0 -0.1593 11.7687 9.1336 H 0 0 0 0 0 0 -3.5574 10.8733 4.7797 H 0 0 0 0 0 0 -2.4589 9.9958 5.8142 H 0 0 0 0 0 0 -2.9814 8.7589 3.7056 H 0 0 0 0 0 0 -1.2712 9.0360 3.9264 H 0 0 0 0 0 0 -0.3047 11.1885 2.4062 H 0 0 0 0 0 0 -1.5255 11.9677 1.4332 H 0 0 0 0 0 0 -2.7337 12.7424 3.4118 H 0 0 0 0 0 0 -1.0786 13.2585 3.5218 H 0 0 0 0 0 0 -2.3519 7.4304 -2.0173 H 0 0 0 0 0 0 -2.4038 5.3496 -0.5624 H 0 0 0 0 0 0 -1.9610 5.4935 1.1271 H 0 0 0 0 0 0 2.2723 3.7111 -0.4868 H 0 0 0 0 0 0 2.4124 1.2072 -0.2864 H 0 0 0 0 0 0 0.2988 -0.0763 0.1635 H 0 0 0 0 0 0 -1.8468 1.1896 0.3905 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 M END > ZINC03860097 > -54.8748 > 6.87432e-05 > 1 > ZINC03860097-2223 $$$$ ZINC03862790 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 6.9557 -2.5312 -2.6788 C 0 0 0 0 0 0 8.0117 -1.6180 -2.8629 C 0 0 0 0 0 0 7.8269 -0.2747 -2.4895 C 0 0 0 0 0 0 5.5908 -0.7195 -1.7645 C 0 0 0 0 0 0 5.7378 -2.0788 -2.1281 C 0 0 0 0 0 0 4.4481 -0.2149 -1.2334 N 0 0 0 0 0 0 4.4654 0.9949 -0.4021 C 0 0 0 0 0 0 3.2869 1.0810 0.5914 C 0 0 0 0 0 0 2.0002 0.7885 -0.0525 N 0 0 0 0 0 0 2.0127 -0.5305 -0.6901 C 0 0 0 0 0 0 3.1294 -0.6004 -1.7521 C 0 0 0 0 0 0 1.1735 1.7657 -0.5308 C 0 0 0 0 0 0 1.7435 3.2186 -1.1449 S 0 0 0 0 0 0 -0.1090 1.3809 -0.2852 N 0 0 0 0 0 0 -1.2893 1.9182 -0.6540 C 0 0 0 0 0 0 -1.4349 2.8678 -1.4199 O 0 0 0 0 0 0 -2.3859 1.1819 -0.0508 C 0 0 0 0 0 0 -3.6648 1.5159 -0.3043 C 0 0 0 0 0 0 -4.8364 0.8876 0.2107 C 0 0 0 0 0 0 -6.1704 1.1351 0.0433 C 0 0 0 0 0 0 -6.8618 0.1648 0.8205 C 0 0 0 0 0 0 -5.8981 -0.6051 1.4066 C 0 0 0 0 0 0 -4.6572 -0.1778 1.0441 O 0 0 0 0 0 0 7.0812 -3.5692 -2.9549 H 0 0 0 0 0 0 8.9545 -1.9443 -3.2863 H 0 0 0 0 0 0 8.5859 0.4921 -2.6019 H 0 0 0 0 0 0 4.9422 -2.7929 -1.9733 H 0 0 0 0 0 0 4.4589 1.8630 -1.0626 H 0 0 0 0 0 0 5.3975 1.0451 0.1629 H 0 0 0 0 0 0 3.2722 2.0567 1.0819 H 0 0 0 0 0 0 3.4342 0.3556 1.3927 H 0 0 0 0 0 0 2.1742 -1.2906 0.0759 H 0 0 0 0 0 0 1.0535 -0.7650 -1.1558 H 0 0 0 0 0 0 2.8887 0.0743 -2.5758 H 0 0 0 0 0 0 3.1442 -1.5999 -2.1840 H 0 0 0 0 0 0 -0.1952 0.5500 0.2722 H 0 0 0 0 0 0 -2.1960 0.3529 0.6149 H 0 0 0 0 0 0 -3.8615 2.3481 -0.9682 H 0 0 0 0 0 0 -6.5985 1.9203 -0.5634 H 0 0 0 0 0 0 -7.9297 0.0461 0.9375 H 0 0 0 0 0 0 -5.9209 -1.4531 2.0762 H 0 0 0 0 0 0 6.6428 0.1117 -1.9617 N 0 3 0 0 0 0 6.5392 1.0994 -1.7175 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 42 2 0 0 0 5 27 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03862790 > 31.7361 > 7.43778e-05 > 1 > ZINC03862790-2224 $$$$ ZINC03864128 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.2873 0.6735 -0.0285 C 0 0 0 0 0 0 1.1603 1.6988 -0.0166 C 0 0 0 0 0 0 1.4483 2.8921 0.0167 O 0 0 0 0 0 0 -0.0802 1.1833 -0.0441 N 0 0 0 0 0 0 -1.2786 1.8031 -0.0424 C 0 0 0 0 0 0 -1.3885 3.0311 -0.0119 O 0 0 0 0 0 0 -2.4538 0.8973 -0.0825 C 0 0 0 0 0 0 -3.6634 1.4998 -0.1234 C 0 0 0 0 0 0 -4.9299 0.7701 -0.1752 C 0 0 0 0 0 0 -6.2138 1.3819 -0.2341 C 0 0 0 0 0 0 -6.3893 2.7887 -0.2436 C 0 0 0 0 0 0 -7.6776 3.3542 -0.3029 C 0 0 0 0 0 0 -8.8122 2.5260 -0.3538 C 0 0 0 0 0 0 -8.6578 1.1285 -0.3455 C 0 0 0 0 0 0 -7.3702 0.5563 -0.2863 C 0 0 0 0 0 0 -7.2428 -0.8460 -0.2799 C 0 0 0 0 0 0 -5.9698 -1.4365 -0.2215 C 0 0 0 0 0 0 -4.8161 -0.6335 -0.1690 C 0 0 0 0 0 0 -3.5976 -1.2679 -0.1103 O 0 0 0 0 0 0 -2.3740 -0.6173 -0.0873 C 0 0 0 0 0 0 -1.2821 -1.2848 -0.0592 N 0 0 0 0 0 0 -1.3030 -2.6823 -0.0865 C 0 0 0 0 0 0 -0.7392 -3.3925 0.9942 C 0 0 0 0 0 0 -0.7214 -4.8012 0.9905 C 0 0 0 0 0 0 -1.2591 -5.5103 -0.1010 C 0 0 0 0 0 0 -1.8085 -4.8103 -1.1909 C 0 0 0 0 0 0 -1.8250 -3.4024 -1.1877 C 0 0 0 0 0 0 -2.3196 -5.4907 -2.2434 F 0 0 0 0 0 0 2.2444 0.0657 -0.9322 H 0 0 0 0 0 0 3.2556 1.1747 -0.0031 H 0 0 0 0 0 0 2.2216 0.0197 0.8411 H 0 0 0 0 0 0 -0.1376 0.1711 -0.0676 H 0 0 0 0 0 0 -3.7172 2.5763 -0.1208 H 0 0 0 0 0 0 -5.5550 3.4700 -0.2062 H 0 0 0 0 0 0 -7.7940 4.4286 -0.3092 H 0 0 0 0 0 0 -9.7999 2.9620 -0.3993 H 0 0 0 0 0 0 -9.5346 0.4985 -0.3851 H 0 0 0 0 0 0 -8.1201 -1.4753 -0.3198 H 0 0 0 0 0 0 -5.8764 -2.5129 -0.2163 H 0 0 0 0 0 0 -0.3211 -2.8589 1.8361 H 0 0 0 0 0 0 -0.2940 -5.3383 1.8247 H 0 0 0 0 0 0 -1.2481 -6.5903 -0.1092 H 0 0 0 0 0 0 -2.2440 -2.8840 -2.0374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 20 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 43 1 0 0 0 M END > ZINC03864128 > 23.9074 > 9.46504e-05 > 1 > ZINC03864128-2225 $$$$ ZINC03864134 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.0968 3.5963 1.0713 C 0 0 0 0 0 0 0.2583 2.1651 0.5741 C 0 0 0 0 0 0 1.3904 1.7028 0.4601 O 0 0 0 0 0 0 -0.8903 1.5241 0.3016 N 0 0 0 0 0 0 -1.1017 0.2699 -0.1477 C 0 0 0 0 0 0 -0.1795 -0.5097 -0.3992 O 0 0 0 0 0 0 -2.5278 -0.1023 -0.3146 C 0 0 0 0 0 0 -2.7608 -1.3507 -0.7764 C 0 0 0 0 0 0 -4.0983 -1.8652 -1.0057 C 0 0 0 0 0 0 -4.3301 -3.1588 -1.5095 C 0 0 0 0 0 0 -5.6510 -3.5950 -1.7188 C 0 0 0 0 0 0 -6.7321 -2.7403 -1.4269 C 0 0 0 0 0 0 -6.5007 -1.4366 -0.9192 C 0 0 0 0 0 0 -5.1712 -1.0088 -0.7103 C 0 0 0 0 0 0 -4.9548 0.2550 -0.2107 O 0 0 0 0 0 0 -3.7015 0.8157 -0.0149 C 0 0 0 0 0 0 -3.5821 2.0180 0.4045 N 0 0 0 0 0 0 -4.7205 2.7908 0.6670 C 0 0 0 0 0 0 -5.5669 3.1865 -0.3951 C 0 0 0 0 0 0 -6.7014 3.9811 -0.1522 C 0 0 0 0 0 0 -6.9980 4.4029 1.1557 C 0 0 0 0 0 0 -6.1576 4.0334 2.2246 C 0 0 0 0 0 0 -5.0120 3.2278 1.9870 C 0 0 0 0 0 0 -4.1857 2.8759 3.0817 C 0 0 0 0 0 0 -4.4927 3.3156 4.3838 C 0 0 0 0 0 0 -5.6299 4.1125 4.6090 C 0 0 0 0 0 0 -6.4608 4.4703 3.5311 C 0 0 0 0 0 0 -7.5022 -0.5401 -0.6115 O 0 0 0 0 0 0 -8.8504 -0.9516 -0.7777 C 0 0 0 0 0 0 -0.5210 3.6257 1.9690 H 0 0 0 0 0 0 1.0694 4.0254 1.3147 H 0 0 0 0 0 0 -0.3657 4.2179 0.3047 H 0 0 0 0 0 0 -1.7406 2.0565 0.4549 H 0 0 0 0 0 0 -1.9461 -2.0262 -1.0005 H 0 0 0 0 0 0 -3.5026 -3.8160 -1.7369 H 0 0 0 0 0 0 -5.8363 -4.5869 -2.1055 H 0 0 0 0 0 0 -7.7310 -3.1090 -1.6022 H 0 0 0 0 0 0 -5.3525 2.8755 -1.4072 H 0 0 0 0 0 0 -7.3440 4.2683 -0.9715 H 0 0 0 0 0 0 -7.8709 5.0141 1.3333 H 0 0 0 0 0 0 -3.3097 2.2625 2.9371 H 0 0 0 0 0 0 -3.8551 3.0391 5.2111 H 0 0 0 0 0 0 -5.8658 4.4490 5.6082 H 0 0 0 0 0 0 -7.3321 5.0825 3.7126 H 0 0 0 0 0 0 -9.5126 -0.1396 -0.4776 H 0 0 0 0 0 0 -9.0698 -1.1875 -1.8198 H 0 0 0 0 0 0 -9.0841 -1.8149 -0.1532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03864134 > 23.3138 > 5.63058e-05 > 1 > ZINC03864134-2226 $$$$ ZINC03864174 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.0539 4.0536 -0.2722 C 0 0 0 0 0 0 -1.2287 3.1000 0.8666 C 0 0 0 0 0 0 -0.4753 2.9451 1.9963 C 0 0 0 0 0 0 -1.0800 1.9197 2.7716 C 0 0 0 0 0 0 -2.1821 1.4562 2.1078 C 0 0 0 0 0 0 -2.2761 2.1822 0.9232 N 0 0 0 0 0 0 -3.2736 2.0100 -0.0659 C 0 0 0 0 0 0 -2.8909 1.4936 -1.3185 C 0 0 0 0 0 0 -3.8698 1.3127 -2.3081 C 0 0 0 0 0 0 -5.1983 1.6545 -2.0080 C 0 0 0 0 0 0 -5.4872 2.1592 -0.7293 C 0 0 0 0 0 0 -4.5522 2.3309 0.2225 N 0 0 0 0 0 0 -3.1708 0.3874 2.4607 C 0 0 0 0 0 0 -0.6229 1.4039 4.0726 C 0 0 0 0 0 0 0.6298 1.2589 4.5587 C 0 0 0 0 0 0 1.9096 1.4552 3.9068 C 0 0 0 0 0 0 2.1667 1.7975 2.7526 O 0 0 0 0 0 0 2.8234 1.1553 4.8491 N 0 0 0 0 0 0 2.2359 0.7856 6.0089 C 0 0 0 0 0 0 2.7647 0.4600 7.0671 O 0 0 0 0 0 0 0.9208 0.8350 5.8301 N 0 0 0 0 0 0 4.2630 1.2285 4.5307 C 0 0 0 0 0 0 5.2534 0.8179 5.6129 C 0 0 0 0 0 0 5.7854 1.7885 6.4887 C 0 0 0 0 0 0 6.6980 1.4114 7.4935 C 0 0 0 0 0 0 7.0816 0.0627 7.6269 C 0 0 0 0 0 0 6.5507 -0.9085 6.7556 C 0 0 0 0 0 0 5.6383 -0.5337 5.7512 C 0 0 0 0 0 0 5.1310 -1.4758 4.9204 F 0 0 0 0 0 0 -0.7203 3.5332 -1.1698 H 0 0 0 0 0 0 -0.3081 4.8114 -0.0315 H 0 0 0 0 0 0 -1.9874 4.5688 -0.5008 H 0 0 0 0 0 0 0.4053 3.5233 2.2356 H 0 0 0 0 0 0 -1.8580 1.2387 -1.5054 H 0 0 0 0 0 0 -3.6064 0.9184 -3.2786 H 0 0 0 0 0 0 -5.9831 1.5322 -2.7399 H 0 0 0 0 0 0 -6.4981 2.4304 -0.4629 H 0 0 0 0 0 0 -4.1360 0.8261 2.7154 H 0 0 0 0 0 0 -3.3217 -0.2983 1.6267 H 0 0 0 0 0 0 -2.8347 -0.2025 3.3127 H 0 0 0 0 0 0 -1.4324 1.1822 4.7514 H 0 0 0 0 0 0 0.2301 0.6124 6.5273 H 0 0 0 0 0 0 4.4542 0.6104 3.6513 H 0 0 0 0 0 0 4.4959 2.2493 4.2241 H 0 0 0 0 0 0 5.4895 2.8232 6.3969 H 0 0 0 0 0 0 7.0998 2.1565 8.1651 H 0 0 0 0 0 0 7.7782 -0.2284 8.3993 H 0 0 0 0 0 0 6.8370 -1.9445 6.8559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 M END > ZINC03864174 > -17.7015 > 0.00012628 > 1 > ZINC03864174-2227 $$$$ ZINC03864297 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 7.5904 1.7879 0.9903 C 0 0 0 0 0 0 7.5688 3.2846 0.7058 C 0 0 0 0 0 0 8.5971 3.9336 0.8779 O 0 0 0 0 0 0 6.3895 3.7667 0.2793 N 0 0 0 0 0 0 6.0347 5.0244 -0.0561 C 0 0 0 0 0 0 6.8206 5.9730 0.0006 O 0 0 0 0 0 0 4.6283 5.1804 -0.5004 C 0 0 0 0 0 0 4.2559 6.4319 -0.8497 C 0 0 0 0 0 0 2.9171 6.7526 -1.3099 C 0 0 0 0 0 0 2.5335 8.0583 -1.6734 C 0 0 0 0 0 0 1.2220 8.3221 -2.1170 C 0 0 0 0 0 0 0.2972 7.2502 -2.1907 C 0 0 0 0 0 0 0.6878 5.9467 -1.8251 C 0 0 0 0 0 0 2.0002 5.6945 -1.3829 C 0 0 0 0 0 0 2.3541 4.4131 -1.0318 O 0 0 0 0 0 0 3.6170 4.0482 -0.5832 C 0 0 0 0 0 0 3.8706 2.8332 -0.2759 N 0 0 0 0 0 0 2.8587 1.8757 -0.3977 C 0 0 0 0 0 0 1.9298 1.7258 0.6556 C 0 0 0 0 0 0 0.9021 0.7691 0.5742 C 0 0 0 0 0 0 0.7969 -0.0557 -0.5599 C 0 0 0 0 0 0 1.7234 0.0704 -1.6142 C 0 0 0 0 0 0 2.7639 1.0344 -1.5388 C 0 0 0 0 0 0 3.6840 1.1326 -2.6102 C 0 0 0 0 0 0 3.5685 0.2926 -3.7346 C 0 0 0 0 0 0 2.5327 -0.6569 -3.8018 C 0 0 0 0 0 0 1.6122 -0.7679 -2.7431 C 0 0 0 0 0 0 0.9284 9.6250 -2.4532 O 0 0 0 0 0 0 -0.3840 9.9215 -2.9073 C 0 0 0 0 0 0 7.3263 1.2222 0.0967 H 0 0 0 0 0 0 8.5866 1.4764 1.3065 H 0 0 0 0 0 0 6.8888 1.5384 1.7862 H 0 0 0 0 0 0 5.6411 3.0874 0.1914 H 0 0 0 0 0 0 4.9525 7.2583 -0.8018 H 0 0 0 0 0 0 3.2445 8.8698 -1.6151 H 0 0 0 0 0 0 -0.7179 7.4007 -2.5245 H 0 0 0 0 0 0 -0.0223 5.1348 -1.8846 H 0 0 0 0 0 0 2.0000 2.3504 1.5344 H 0 0 0 0 0 0 0.1945 0.6666 1.3840 H 0 0 0 0 0 0 0.0049 -0.7886 -0.6139 H 0 0 0 0 0 0 4.4881 1.8519 -2.5827 H 0 0 0 0 0 0 4.2765 0.3773 -4.5464 H 0 0 0 0 0 0 2.4446 -1.3014 -4.6645 H 0 0 0 0 0 0 0.8212 -1.5014 -2.8020 H 0 0 0 0 0 0 -1.1305 9.6959 -2.1446 H 0 0 0 0 0 0 -0.4547 10.9857 -3.1323 H 0 0 0 0 0 0 -0.6229 9.3753 -3.8209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03864297 > 21.2452 > 9.59936e-05 > 1 > ZINC03864297-2228 $$$$ ZINC03864300 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.1267 5.6302 -0.0727 C 0 0 0 0 0 0 -2.4906 4.1509 -0.0990 C 0 0 0 0 0 0 -3.6774 3.8349 -0.1066 O 0 0 0 0 0 0 -1.4455 3.3066 -0.1114 N 0 0 0 0 0 0 -1.4180 1.9579 -0.1333 C 0 0 0 0 0 0 -2.4451 1.2750 -0.1440 O 0 0 0 0 0 0 -0.0604 1.3582 -0.1465 C 0 0 0 0 0 0 -0.0107 0.0085 -0.2077 C 0 0 0 0 0 0 1.2365 -0.7551 -0.2340 C 0 0 0 0 0 0 1.3143 -2.1746 -0.3061 C 0 0 0 0 0 0 0.1632 -3.0005 -0.3584 C 0 0 0 0 0 0 0.2837 -4.4017 -0.4293 C 0 0 0 0 0 0 1.5544 -5.0025 -0.4493 C 0 0 0 0 0 0 2.7075 -4.1996 -0.3983 C 0 0 0 0 0 0 2.5932 -2.7957 -0.3272 C 0 0 0 0 0 0 3.7635 -2.0143 -0.2774 C 0 0 0 0 0 0 3.6722 -0.6145 -0.2065 C 0 0 0 0 0 0 2.4145 0.0150 -0.1848 C 0 0 0 0 0 0 2.3882 1.3878 -0.1136 O 0 0 0 0 0 0 1.2314 2.1514 -0.1001 C 0 0 0 0 0 0 1.2941 3.4281 -0.0428 N 0 0 0 0 0 0 2.5329 4.0708 -0.0264 C 0 0 0 0 0 0 2.8999 4.8248 1.1056 C 0 0 0 0 0 0 4.1338 5.5026 1.1445 C 0 0 0 0 0 0 5.0192 5.4446 0.0401 C 0 0 0 0 0 0 4.6392 4.7027 -1.0951 C 0 0 0 0 0 0 3.4062 4.0252 -1.1356 C 0 0 0 0 0 0 6.2435 6.0738 -0.0081 O 0 0 0 0 0 0 6.6526 6.8313 1.1212 C 0 0 0 0 0 0 -1.5442 5.8984 -0.9541 H 0 0 0 0 0 0 -3.0292 6.2424 -0.0640 H 0 0 0 0 0 0 -1.5475 5.8678 0.8195 H 0 0 0 0 0 0 -0.5278 3.7388 -0.1002 H 0 0 0 0 0 0 -0.9303 -0.5525 -0.2411 H 0 0 0 0 0 0 -0.8345 -2.5931 -0.3458 H 0 0 0 0 0 0 -0.6039 -5.0168 -0.4684 H 0 0 0 0 0 0 1.6446 -6.0779 -0.5037 H 0 0 0 0 0 0 3.6806 -4.6686 -0.4141 H 0 0 0 0 0 0 4.7363 -2.4840 -0.2931 H 0 0 0 0 0 0 4.5721 -0.0178 -0.1676 H 0 0 0 0 0 0 2.2367 4.8834 1.9563 H 0 0 0 0 0 0 4.3763 6.0620 2.0346 H 0 0 0 0 0 0 5.3030 4.6569 -1.9459 H 0 0 0 0 0 0 3.1385 3.4701 -2.0228 H 0 0 0 0 0 0 5.9655 7.6552 1.3187 H 0 0 0 0 0 0 6.7349 6.2067 2.0117 H 0 0 0 0 0 0 7.6354 7.2614 0.9288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 20 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03864300 > 19.7256 > 0.000107603 > 1 > ZINC03864300-2229 $$$$ ZINC03864381 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.4903 2.0304 -8.7572 C 0 0 0 0 0 0 4.1242 2.9244 -7.7177 O 0 0 0 0 0 0 4.5685 2.6633 -6.4379 C 0 0 0 0 0 0 5.3981 1.5646 -6.1041 C 0 0 0 0 0 0 5.8107 1.3566 -4.7755 C 0 0 0 0 0 0 5.4078 2.2378 -3.7551 C 0 0 0 0 0 0 4.5963 3.3426 -4.0892 C 0 0 0 0 0 0 4.1579 3.5536 -5.4198 C 0 0 0 0 0 0 3.3461 4.6054 -5.7901 O 0 0 0 0 0 0 2.6397 5.2925 -4.7681 C 0 0 0 0 0 0 5.8870 1.9981 -2.3816 C 0 0 0 0 0 0 5.2231 1.9983 -1.1939 C 0 0 0 0 0 0 6.0021 1.8334 0.0350 C 0 0 0 0 0 0 7.2177 1.6451 0.0708 O 0 0 0 0 0 0 5.3368 1.9194 1.1878 N 0 0 0 0 0 0 4.0156 2.1213 1.3767 C 0 0 0 0 0 0 3.4916 2.2419 2.9589 S 0 0 0 0 0 0 3.2553 2.1982 0.2308 N 0 0 0 0 0 0 3.7581 2.1149 -1.0406 C 0 0 0 0 0 0 2.9937 2.1259 -2.0080 O 0 0 0 0 0 0 1.8337 2.3758 0.3428 C 0 0 0 0 0 0 1.3174 3.6929 0.3678 C 0 0 0 0 0 0 -0.0672 3.9155 0.4687 C 0 0 0 0 0 0 -0.9515 2.8249 0.5417 C 0 0 0 0 0 0 -0.4554 1.5061 0.5122 C 0 0 0 0 0 0 0.9414 1.2687 0.4106 C 0 0 0 0 0 0 1.4054 -0.0690 0.3805 C 0 0 0 0 0 0 0.5003 -1.1452 0.4518 C 0 0 0 0 0 0 -0.8807 -0.8994 0.5538 C 0 0 0 0 0 0 -1.3573 0.4241 0.5837 C 0 0 0 0 0 0 5.5719 2.0005 -8.8948 H 0 0 0 0 0 0 4.1200 1.0225 -8.5654 H 0 0 0 0 0 0 4.0489 2.3703 -9.6940 H 0 0 0 0 0 0 5.7317 0.8625 -6.8517 H 0 0 0 0 0 0 6.4418 0.5107 -4.5439 H 0 0 0 0 0 0 4.3116 4.0249 -3.3050 H 0 0 0 0 0 0 1.9151 5.9668 -5.2241 H 0 0 0 0 0 0 2.0897 4.6026 -4.1255 H 0 0 0 0 0 0 3.3126 5.8963 -4.1585 H 0 0 0 0 0 0 6.9623 1.8850 -2.3466 H 0 0 0 0 0 0 5.8930 1.8340 2.0247 H 0 0 0 0 0 0 1.9838 4.5409 0.3130 H 0 0 0 0 0 0 -0.4523 4.9245 0.4906 H 0 0 0 0 0 0 -2.0138 3.0059 0.6193 H 0 0 0 0 0 0 2.4580 -0.2900 0.3028 H 0 0 0 0 0 0 0.8664 -2.1613 0.4282 H 0 0 0 0 0 0 -1.5753 -1.7252 0.6084 H 0 0 0 0 0 0 -2.4197 0.6042 0.6613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03864381 > 13.2612 > 0.000112014 > 1 > ZINC03864381-2230 $$$$ ZINC03866726 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.9601 0.5729 0.0185 C 0 0 0 0 0 0 -3.9553 -0.5784 0.1158 C 0 0 0 0 0 0 -2.6390 -0.0555 0.0513 O 0 0 0 0 0 0 -1.5907 -0.8960 0.1200 C 0 0 0 0 0 0 -1.7015 -2.1159 0.2342 O 0 0 0 0 0 0 -0.2754 -0.1915 0.0409 C 0 0 0 0 0 0 -0.1899 1.2148 -0.1254 C 0 0 0 0 0 0 1.0656 1.8518 -0.2053 C 0 0 0 0 0 0 2.2413 1.0882 -0.1132 C 0 0 0 0 0 0 2.1766 -0.3078 0.0590 C 0 0 0 0 0 0 0.9176 -0.9494 0.1302 C 0 0 0 0 0 0 3.4339 -0.9565 0.1237 N 0 0 0 0 0 0 3.7676 -2.1350 0.6526 C 0 0 0 0 0 0 2.9565 -2.9856 1.0104 O 0 0 0 0 0 0 5.2455 -2.4074 0.6940 C 0 0 0 0 0 0 6.1823 -1.3557 0.8535 C 0 0 0 0 0 0 7.5628 -1.6339 0.9035 C 0 0 0 0 0 0 8.0209 -2.9611 0.8054 C 0 0 0 0 0 0 7.0969 -4.0129 0.6617 C 0 0 0 0 0 0 5.7158 -3.7373 0.6108 C 0 0 0 0 0 0 9.7109 -3.2988 0.8665 Cl 0 0 0 0 0 0 3.5138 1.6952 -0.1948 N 0 0 0 0 0 0 4.4109 1.8694 -1.2415 C 0 0 0 0 0 0 5.5070 2.4840 -0.6773 C 0 0 0 0 0 0 5.2852 2.6673 0.6894 N 0 0 0 0 0 0 4.0676 2.1992 0.9123 C 0 0 0 0 0 0 -5.9828 0.1986 0.0658 H 0 0 0 0 0 0 -4.8260 1.2813 0.8363 H 0 0 0 0 0 0 -4.8463 1.1153 -0.9203 H 0 0 0 0 0 0 -4.1137 -1.2862 -0.6994 H 0 0 0 0 0 0 -4.0936 -1.1205 1.0526 H 0 0 0 0 0 0 -1.0826 1.8199 -0.1988 H 0 0 0 0 0 0 1.1368 2.9207 -0.3391 H 0 0 0 0 0 0 0.8532 -2.0223 0.2474 H 0 0 0 0 0 0 4.1947 -0.3225 -0.1095 H 0 0 0 0 0 0 5.8620 -0.3261 0.9462 H 0 0 0 0 0 0 8.2719 -0.8272 1.0223 H 0 0 0 0 0 0 7.4489 -5.0318 0.5938 H 0 0 0 0 0 0 5.0124 -4.5521 0.5073 H 0 0 0 0 0 0 4.2217 1.5623 -2.2625 H 0 0 0 0 0 0 6.4322 2.7983 -1.1399 H 0 0 0 0 0 0 3.6039 2.1989 1.8902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 26 42 1 0 0 0 M END > ZINC03866726 > -9.18371 > 4.94259e-05 > 1 > ZINC03866726-2231 $$$$ ZINC03866726 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.8701 0.2293 -0.2757 C 0 0 0 0 0 0 -3.7750 -0.8312 -0.4191 C 0 0 0 0 0 0 -2.5073 -0.2217 -0.2367 O 0 0 0 0 0 0 -1.3952 -0.9734 -0.3192 C 0 0 0 0 0 0 -1.3997 -2.1820 -0.5518 O 0 0 0 0 0 0 -0.1428 -0.1902 -0.1017 C 0 0 0 0 0 0 -0.1612 1.2031 0.1368 C 0 0 0 0 0 0 1.0420 1.9083 0.3256 C 0 0 0 0 0 0 2.2818 1.2365 0.2902 C 0 0 0 0 0 0 2.3114 -0.1723 0.0787 C 0 0 0 0 0 0 1.0992 -0.8613 -0.1348 C 0 0 0 0 0 0 3.4984 -0.9518 0.0161 N 0 0 0 0 0 0 4.4735 -1.0099 0.9356 C 0 0 0 0 0 0 4.5057 -0.3005 1.9406 O 0 0 0 0 0 0 5.5346 -2.0417 0.6861 C 0 0 0 0 0 0 5.9520 -2.3634 -0.6284 C 0 0 0 0 0 0 6.9649 -3.3212 -0.8380 C 0 0 0 0 0 0 7.5749 -3.9579 0.2591 C 0 0 0 0 0 0 7.1748 -3.6341 1.5686 C 0 0 0 0 0 0 6.1628 -2.6767 1.7810 C 0 0 0 0 0 0 8.8154 -5.1253 -0.0024 Cl 0 0 0 0 0 0 3.4493 2.0192 0.4311 N 0 0 0 0 0 0 4.2718 2.4187 -0.5950 C 0 0 0 0 0 0 5.2894 3.1487 -0.0334 C 0 0 0 0 0 0 3.9222 2.4996 1.5911 C 0 0 0 0 0 0 -5.8570 -0.2136 -0.4115 H 0 0 0 0 0 0 -4.8453 0.6897 0.7122 H 0 0 0 0 0 0 -4.7543 1.0181 -1.0193 H 0 0 0 0 0 0 -3.8263 -1.2935 -1.4062 H 0 0 0 0 0 0 -3.9172 -1.6207 0.3205 H 0 0 0 0 0 0 -1.0971 1.7451 0.1661 H 0 0 0 0 0 0 1.0020 2.9769 0.4834 H 0 0 0 0 0 0 1.1115 -1.9294 -0.3102 H 0 0 0 0 0 0 3.5089 -1.7124 -0.6479 H 0 0 0 0 0 0 5.5142 -1.8794 -1.4889 H 0 0 0 0 0 0 7.2827 -3.5699 -1.8407 H 0 0 0 0 0 0 7.6478 -4.1213 2.4095 H 0 0 0 0 0 0 5.8672 -2.4339 2.7926 H 0 0 0 0 0 0 4.0773 2.1533 -1.6274 H 0 0 0 0 0 0 6.1475 3.6339 -0.4839 H 0 0 0 0 0 0 3.4978 2.3169 2.5661 H 0 0 0 0 0 0 5.0466 3.1722 1.3150 N 0 3 0 0 0 0 5.6432 3.6086 2.0113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 22 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 42 1 0 0 0 25 41 1 0 0 0 25 42 2 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03866726 > 39.9354 > 7.0096e-05 > 1 > ZINC03866726-2232 $$$$ ZINC03866853 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.9033 1.9111 -0.8403 C 0 0 0 0 0 0 -1.0127 1.2192 0.1976 C 0 0 0 0 0 0 -0.9710 1.9807 1.5341 C 0 0 0 0 0 0 -0.0723 1.3562 2.4986 N 0 0 0 0 0 0 -0.3185 0.2225 3.2714 C 0 0 0 0 0 0 -1.4987 -0.6407 3.3394 C 0 0 0 0 0 0 -2.5097 -0.4589 2.6661 O 0 0 0 0 0 0 -1.3693 -1.6549 4.2136 N 0 0 0 0 0 0 -2.1490 -2.2853 4.2921 H 0 0 0 0 0 0 -0.3008 -1.9263 5.0088 C 0 0 0 0 0 0 -0.3336 -2.9211 5.7306 O 0 0 0 0 0 0 0.7803 -1.0831 4.9449 N 0 0 0 0 0 0 0.7716 0.0159 4.0435 C 0 0 0 0 0 0 1.7233 0.9990 3.8127 N 0 0 0 0 0 0 1.1677 1.7745 2.8737 C 0 0 0 0 0 0 1.8618 2.9542 2.3658 C 0 0 0 0 0 0 2.1169 3.1129 0.9863 C 0 0 0 0 0 0 2.7868 4.2602 0.5164 C 0 0 0 0 0 0 3.2110 5.2503 1.4233 C 0 0 0 0 0 0 2.9695 5.0913 2.8012 C 0 0 0 0 0 0 2.2991 3.9443 3.2711 C 0 0 0 0 0 0 4.0294 6.6540 0.8465 Cl 0 0 0 0 0 0 1.9127 -1.2304 5.8684 C 0 0 0 0 0 0 1.5452 -0.9520 7.3178 C 0 0 0 0 0 0 1.2165 0.3616 7.7126 C 0 0 0 0 0 0 0.8665 0.6324 9.0496 C 0 0 0 0 0 0 0.8420 -0.4104 9.9960 C 0 0 0 0 0 0 1.1672 -1.7236 9.6043 C 0 0 0 0 0 0 1.5189 -1.9945 8.2676 C 0 0 0 0 0 0 -1.9199 1.3495 -1.7749 H 0 0 0 0 0 0 -2.9314 1.9909 -0.4853 H 0 0 0 0 0 0 -1.5457 2.9167 -1.0637 H 0 0 0 0 0 0 -1.3797 0.2052 0.3580 H 0 0 0 0 0 0 -0.0074 1.1126 -0.2083 H 0 0 0 0 0 0 -0.6644 3.0146 1.3735 H 0 0 0 0 0 0 -1.9686 2.0337 1.9719 H 0 0 0 0 0 0 1.8102 2.3516 0.2861 H 0 0 0 0 0 0 2.9817 4.3808 -0.5393 H 0 0 0 0 0 0 3.3024 5.8477 3.4968 H 0 0 0 0 0 0 2.1214 3.8180 4.3297 H 0 0 0 0 0 0 2.3077 -2.2436 5.7793 H 0 0 0 0 0 0 2.7383 -0.5743 5.5915 H 0 0 0 0 0 0 1.2369 1.1636 6.9883 H 0 0 0 0 0 0 0.6178 1.6399 9.3493 H 0 0 0 0 0 0 0.5725 -0.2039 11.0215 H 0 0 0 0 0 0 1.1437 -2.5254 10.3278 H 0 0 0 0 0 0 1.7549 -3.0067 7.9715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03866853 > -13.0979 > 6.88901e-05 > 1 > ZINC03866853-2233 $$$$ ZINC03866853 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.0402 1.7339 -1.0274 C 0 0 0 0 0 0 -0.4248 1.0052 0.1712 C 0 0 0 0 0 0 -0.9641 1.5350 1.5096 C 0 0 0 0 0 0 -0.3222 0.8832 2.6653 N 0 0 0 0 0 0 -0.5671 -0.3678 3.1825 C 0 0 0 0 0 0 -1.5141 -1.4460 2.7669 C 0 0 0 0 0 0 -2.2705 -1.3302 1.8103 O 0 0 0 0 0 0 -1.4582 -2.5466 3.5362 N 0 0 0 0 0 0 -2.0738 -3.3015 3.2743 H 0 0 0 0 0 0 -0.6725 -2.7656 4.6181 C 0 0 0 0 0 0 -0.7296 -3.8449 5.1928 O 0 0 0 0 0 0 0.1679 -1.7640 5.0260 N 0 0 0 0 0 0 0.2200 -0.5525 4.2672 C 0 0 0 0 0 0 0.6151 1.4529 3.4575 C 0 0 0 0 0 0 1.1876 2.8063 3.3509 C 0 0 0 0 0 0 1.8238 3.2461 2.1681 C 0 0 0 0 0 0 2.3815 4.5375 2.0863 C 0 0 0 0 0 0 2.3144 5.4052 3.1913 C 0 0 0 0 0 0 1.6898 4.9780 4.3771 C 0 0 0 0 0 0 1.1326 3.6861 4.4560 C 0 0 0 0 0 0 2.9981 6.9834 3.0952 Cl 0 0 0 0 0 0 1.0312 -2.0124 6.2038 C 0 0 0 0 0 0 1.5918 -0.7641 6.8661 C 0 0 0 0 0 0 2.9514 -0.4220 6.6985 C 0 0 0 0 0 0 3.4453 0.7836 7.2324 C 0 0 0 0 0 0 2.5864 1.6457 7.9403 C 0 0 0 0 0 0 1.2347 1.2983 8.1254 C 0 0 0 0 0 0 0.7373 0.0941 7.5918 C 0 0 0 0 0 0 -0.6495 1.3401 -1.9665 H 0 0 0 0 0 0 -2.1244 1.6160 -1.0487 H 0 0 0 0 0 0 -0.8205 2.8018 -1.0016 H 0 0 0 0 0 0 -0.6337 -0.0608 0.0762 H 0 0 0 0 0 0 0.6591 1.1069 0.1272 H 0 0 0 0 0 0 -0.8296 2.6153 1.5811 H 0 0 0 0 0 0 -2.0399 1.3631 1.5780 H 0 0 0 0 0 0 1.8938 2.5944 1.3102 H 0 0 0 0 0 0 2.8640 4.8671 1.1767 H 0 0 0 0 0 0 1.6388 5.6487 5.2236 H 0 0 0 0 0 0 0.6520 3.3834 5.3755 H 0 0 0 0 0 0 0.4790 -2.5534 6.9766 H 0 0 0 0 0 0 1.8489 -2.6735 5.9095 H 0 0 0 0 0 0 3.6258 -1.0775 6.1630 H 0 0 0 0 0 0 4.4897 1.0426 7.1162 H 0 0 0 0 0 0 2.9722 2.5628 8.3657 H 0 0 0 0 0 0 0.5848 1.9511 8.6930 H 0 0 0 0 0 0 -0.3021 -0.1646 7.7446 H 0 0 0 0 0 0 0.9523 0.5939 4.4312 N 0 3 0 0 0 0 1.6090 0.7852 5.1844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 47 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03866853 > -2.79782 > 8.18898e-05 > 1 > ZINC03866853-2234 $$$$ ZINC03866856 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.3706 5.6850 -4.3030 C 0 0 0 0 0 0 -1.1555 5.7369 -2.9135 C 0 0 0 0 0 0 -1.6478 4.7087 -2.0860 C 0 0 0 0 0 0 -2.3611 3.6172 -2.6328 C 0 0 0 0 0 0 -2.5671 3.5765 -4.0313 C 0 0 0 0 0 0 -2.0762 4.6033 -4.8612 C 0 0 0 0 0 0 -2.8659 2.5584 -1.7411 C 0 0 0 0 0 0 -4.0333 1.8199 -1.7929 C 0 0 0 0 0 0 -4.1849 0.7127 -0.4544 S 0 0 0 0 0 0 -2.6209 1.2535 0.1278 C 0 0 0 0 0 0 -2.0785 2.1965 -0.6391 N 0 0 0 0 0 0 -2.0207 0.7430 1.2749 N 0 0 0 0 0 0 -0.7377 1.1860 1.8229 C 0 0 0 0 0 0 -0.9131 1.7767 3.2348 C 0 0 0 0 0 0 -1.4905 0.7967 4.0917 O 0 0 0 0 0 0 -2.7546 0.3545 3.6089 C 0 0 0 0 0 0 -2.5868 -0.2422 2.1979 C 0 0 0 0 0 0 -5.1174 1.8639 -2.7446 C 0 0 0 0 0 0 -5.1725 1.1695 -3.8275 N 0 0 0 0 0 0 -4.1557 0.3090 -4.0980 N 0 0 0 0 0 0 -4.0174 -0.3795 -5.2404 C 0 0 0 0 0 0 -4.8310 -0.3493 -6.1618 O 0 0 0 0 0 0 -2.7661 -1.2048 -5.3118 C 0 0 0 0 0 0 -1.5232 -0.6341 -4.9445 C 0 0 0 0 0 0 -0.3377 -1.3910 -5.0209 C 0 0 0 0 0 0 -0.3833 -2.7237 -5.4704 C 0 0 0 0 0 0 -1.6141 -3.2961 -5.8442 C 0 0 0 0 0 0 -2.8028 -2.5438 -5.7691 C 0 0 0 0 0 0 -3.9706 -3.1368 -6.1136 F 0 0 0 0 0 0 -0.9940 6.4729 -4.9397 H 0 0 0 0 0 0 -0.6127 6.5650 -2.4809 H 0 0 0 0 0 0 -1.4760 4.7605 -1.0202 H 0 0 0 0 0 0 -3.0967 2.7583 -4.4917 H 0 0 0 0 0 0 -2.2416 4.5596 -5.9285 H 0 0 0 0 0 0 -0.0464 0.3427 1.8541 H 0 0 0 0 0 0 -0.2786 1.9314 1.1724 H 0 0 0 0 0 0 -1.5389 2.6702 3.2071 H 0 0 0 0 0 0 0.0533 2.0766 3.6405 H 0 0 0 0 0 0 -3.4654 1.1826 3.5994 H 0 0 0 0 0 0 -3.1500 -0.3976 4.2918 H 0 0 0 0 0 0 -3.5503 -0.6065 1.8432 H 0 0 0 0 0 0 -1.9309 -1.1131 2.2405 H 0 0 0 0 0 0 -5.9488 2.5249 -2.4973 H 0 0 0 0 0 0 -3.4555 0.2100 -3.3797 H 0 0 0 0 0 0 -1.4680 0.3949 -4.6181 H 0 0 0 0 0 0 0.6080 -0.9469 -4.7426 H 0 0 0 0 0 0 0.5242 -3.3067 -5.5334 H 0 0 0 0 0 0 -1.6545 -4.3184 -6.1901 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 M END > ZINC03866856 > 36.1978 > 0.000120367 > 1 > ZINC03866856-2235 $$$$ ZINC03866946 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -0.9675 -1.9377 -3.8483 C 0 0 0 0 0 0 -0.7421 -2.0490 -2.3251 C 0 0 2 0 0 0 -1.2004 -2.9694 -1.9578 H 0 0 0 0 0 0 -1.3643 -0.8449 -1.5789 C 0 0 0 0 0 0 -0.2115 -0.2807 -0.8068 C 0 0 0 0 0 0 -0.2583 0.8198 0.0663 C 0 0 0 0 0 0 0.9207 1.1839 0.7474 C 0 0 0 0 0 0 2.1078 0.4420 0.5585 C 0 0 0 0 0 0 2.1353 -0.6617 -0.3218 C 0 0 0 0 0 0 0.9570 -1.0056 -1.0287 C 0 0 0 0 0 0 0.6920 -2.0637 -1.9527 N 0 0 0 0 0 0 1.5137 -3.0668 -2.3678 C 0 0 0 0 0 0 1.0617 -4.1307 -2.7933 O 0 0 0 0 0 0 2.9364 -2.7629 -2.3498 C 0 0 0 0 0 0 3.9242 -3.6167 -1.9960 C 0 0 0 0 0 0 3.8873 -4.9661 -1.4782 C 0 0 0 0 0 0 2.8130 -5.7224 -0.9083 C 0 0 0 0 0 0 3.1673 -6.9439 -0.5367 N 0 0 0 0 0 0 4.4637 -7.0116 -0.8850 N 0 0 0 0 0 0 5.0134 -7.8489 -0.7568 H 0 0 0 0 0 0 4.9370 -5.8497 -1.4438 C 0 0 0 0 0 0 6.3079 -5.7360 -1.8970 C 0 0 0 0 0 0 7.4679 -6.2659 -1.3805 C 0 0 0 0 0 0 8.5159 -5.8554 -2.2686 C 0 0 0 0 0 0 9.9180 -6.0176 -2.3548 C 0 0 0 0 0 0 10.6476 -5.4459 -3.4213 C 0 0 0 0 0 0 9.9904 -4.7009 -4.4239 C 0 0 0 0 0 0 8.5944 -4.5238 -4.3621 C 0 0 0 0 0 0 7.8904 -5.0996 -3.2931 C 0 0 0 0 0 0 6.5348 -5.0407 -3.0562 O 0 0 0 0 0 0 -0.5840 -2.8087 -4.3805 H 0 0 0 0 0 0 -2.0304 -1.8663 -4.0796 H 0 0 0 0 0 0 -0.4772 -1.0542 -4.2586 H 0 0 0 0 0 0 -2.1590 -1.1579 -0.9007 H 0 0 0 0 0 0 -1.7633 -0.0878 -2.2551 H 0 0 0 0 0 0 -1.1765 1.3681 0.2203 H 0 0 0 0 0 0 0.9122 2.0236 1.4272 H 0 0 0 0 0 0 3.0013 0.7165 1.1003 H 0 0 0 0 0 0 3.0566 -1.2140 -0.4093 H 0 0 0 0 0 0 3.2256 -1.7757 -2.6794 H 0 0 0 0 0 0 4.9118 -3.1916 -2.0986 H 0 0 0 0 0 0 1.7909 -5.4220 -0.7308 H 0 0 0 0 0 0 7.5814 -6.8563 -0.4855 H 0 0 0 0 0 0 10.4356 -6.5854 -1.5964 H 0 0 0 0 0 0 11.7199 -5.5803 -3.4720 H 0 0 0 0 0 0 10.5569 -4.2681 -5.2375 H 0 0 0 0 0 0 8.0662 -3.9605 -5.1161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 30 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 M END > ZINC03866946 > 2_R_11_4_1_3 > 61.8204 > 7.79744e-05 > 1 > 2_R_11_4_1_3 > 2_R_11_4_1_3 > ZINC03866946-2236 $$$$ ZINC03867022 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 6.4446 7.8800 -2.8549 C 0 0 0 0 0 0 5.4118 8.2498 -1.7774 C 0 0 0 0 0 0 4.0862 8.8287 -2.3309 C 0 0 2 0 0 0 2.9967 8.8149 -1.2631 C 0 0 0 0 0 0 3.0603 9.4502 -0.2079 O 0 0 0 0 0 0 2.0324 7.9663 -1.6478 N 0 0 0 0 0 0 2.2972 7.4408 -2.8577 C 0 0 0 0 0 0 1.6040 6.6457 -3.4873 O 0 0 0 0 0 0 3.4692 7.9216 -3.2809 N 0 0 0 0 0 0 0.8971 7.6885 -0.9264 N 0 0 0 0 0 0 0.9072 6.7533 -0.0340 C 0 0 0 0 0 0 2.1067 6.0043 0.3635 C 0 0 0 0 0 0 3.1242 6.5020 1.1276 C 0 0 0 0 0 0 4.0941 5.5317 1.2401 N 0 0 0 0 0 0 3.7013 4.4014 0.6140 N 0 0 0 0 0 0 2.5150 4.6624 0.0755 C 0 0 0 0 0 0 1.8733 3.5918 -0.6937 C 0 0 0 0 0 0 2.2953 2.2928 -0.8360 C 0 0 0 0 0 0 1.4396 1.5049 -1.6617 C 0 0 0 0 0 0 0.3702 2.2126 -2.1438 C 0 0 0 0 0 0 0.3966 3.8649 -1.5908 S 0 0 0 0 0 0 5.3509 5.6117 1.8931 C 0 0 0 0 0 0 5.9327 6.8706 2.1707 C 0 0 0 0 0 0 7.1827 6.9512 2.8156 C 0 0 0 0 0 0 7.8625 5.7758 3.1873 C 0 0 0 0 0 0 7.2929 4.5184 2.9112 C 0 0 0 0 0 0 6.0435 4.4367 2.2655 C 0 0 0 0 0 0 4.2554 10.2355 -2.9375 C 0 0 0 0 0 0 7.3561 7.4975 -2.3947 H 0 0 0 0 0 0 6.0701 7.1042 -3.5229 H 0 0 0 0 0 0 6.7222 8.7432 -3.4595 H 0 0 0 0 0 0 5.8575 8.9683 -1.0872 H 0 0 0 0 0 0 5.2095 7.3596 -1.1774 H 0 0 0 0 0 0 3.8858 7.6521 -4.1569 H 0 0 0 0 0 0 -0.0307 6.4942 0.4577 H 0 0 0 0 0 0 3.2355 7.4791 1.5745 H 0 0 0 0 0 0 3.1874 1.8927 -0.3760 H 0 0 0 0 0 0 1.6400 0.4637 -1.8703 H 0 0 0 0 0 0 -0.4258 1.8746 -2.7918 H 0 0 0 0 0 0 5.4364 7.7857 1.8841 H 0 0 0 0 0 0 7.6217 7.9165 3.0229 H 0 0 0 0 0 0 8.8215 5.8380 3.6817 H 0 0 0 0 0 0 7.8131 3.6144 3.1928 H 0 0 0 0 0 0 5.6155 3.4664 2.0580 H 0 0 0 0 0 0 4.7303 10.9126 -2.2261 H 0 0 0 0 0 0 4.8710 10.2160 -3.8364 H 0 0 0 0 0 0 3.2947 10.6759 -3.2096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03867022 > 3_R_9_4_2_28 > 33.5909 > 9.61466e-05 > 1 > 3_R_9_4_2_28 > 3_R_9_4_2_28 > ZINC03867022-2237 $$$$ ZINC03867097 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.2585 5.4639 4.3837 C 0 0 0 0 0 0 2.3162 4.8648 3.3775 C 0 0 0 0 0 0 0.9104 4.6465 3.4371 C 0 0 0 0 0 0 0.5467 4.1177 2.2276 C 0 0 0 0 0 0 1.7354 3.9785 1.5218 N 0 0 0 0 0 0 2.7961 4.4574 2.2166 N 0 0 0 0 0 0 1.9766 3.4618 0.1788 C 0 0 0 0 0 0 1.3964 2.0699 -0.0474 C 0 0 0 0 0 0 0.3271 1.9084 -0.9574 C 0 0 0 0 0 0 -0.2346 0.6374 -1.1837 C 0 0 0 0 0 0 0.2745 -0.4859 -0.5068 C 0 0 0 0 0 0 1.3485 -0.3357 0.3906 C 0 0 0 0 0 0 1.9149 0.9333 0.6211 C 0 0 0 0 0 0 3.2446 1.0524 1.7171 Cl 0 0 0 0 0 0 -0.7837 3.7140 1.6699 C 0 0 0 0 0 0 -0.0023 4.9894 4.5767 C 0 0 0 0 0 0 -1.1292 5.4460 4.3706 O 0 0 0 0 0 0 0.4822 4.7040 5.7958 N 0 0 0 0 0 0 -0.1160 4.9360 7.0536 C 0 0 0 0 0 0 -1.3369 5.4737 7.2030 N 0 0 0 0 0 0 -1.9210 5.7487 6.4230 H 0 0 0 0 0 0 -1.5696 5.5435 8.5646 C 0 0 0 0 0 0 -2.6398 5.9977 9.3549 C 0 0 0 0 0 0 -2.5324 5.9164 10.7580 C 0 0 0 0 0 0 -1.3665 5.3865 11.3515 C 0 0 0 0 0 0 -0.2969 4.9330 10.5490 C 0 0 0 0 0 0 -0.3788 5.0030 9.1429 C 0 0 0 0 0 0 0.5349 4.6233 8.1685 N 0 0 0 0 0 0 2.8075 6.3153 4.8932 H 0 0 0 0 0 0 3.5468 4.7304 5.1363 H 0 0 0 0 0 0 4.1727 5.8189 3.9064 H 0 0 0 0 0 0 3.0512 3.4286 -0.0089 H 0 0 0 0 0 0 1.5609 4.1723 -0.5354 H 0 0 0 0 0 0 -0.0722 2.7627 -1.4849 H 0 0 0 0 0 0 -1.0549 0.5237 -1.8784 H 0 0 0 0 0 0 -0.1529 -1.4632 -0.6791 H 0 0 0 0 0 0 1.7463 -1.1985 0.9045 H 0 0 0 0 0 0 -0.8953 2.6299 1.6871 H 0 0 0 0 0 0 -1.6095 4.1401 2.2372 H 0 0 0 0 0 0 -0.8930 4.0530 0.6404 H 0 0 0 0 0 0 1.3921 4.2740 5.8290 H 0 0 0 0 0 0 -3.5299 6.4024 8.8975 H 0 0 0 0 0 0 -3.3454 6.2607 11.3835 H 0 0 0 0 0 0 -1.2917 5.3273 12.4289 H 0 0 0 0 0 0 0.5950 4.5274 11.0001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC03867097 > -1.56552 > 0.000123908 > 1 > ZINC03867097-2238 $$$$ ZINC03867097 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.3356 5.5755 4.2639 C 0 0 0 0 0 0 2.3747 4.9258 3.3085 C 0 0 0 0 0 0 0.9757 4.6805 3.4100 C 0 0 0 0 0 0 0.5889 4.1292 2.2173 C 0 0 0 0 0 0 1.7654 3.9744 1.4946 N 0 0 0 0 0 0 2.8333 4.4839 2.1554 N 0 0 0 0 0 0 1.9926 3.4055 0.1699 C 0 0 0 0 0 0 1.3450 2.0385 -0.0258 C 0 0 0 0 0 0 0.3444 1.8900 -1.0129 C 0 0 0 0 0 0 -0.2746 0.6433 -1.2233 C 0 0 0 0 0 0 0.1070 -0.4695 -0.4520 C 0 0 0 0 0 0 1.1096 -0.3331 0.5264 C 0 0 0 0 0 0 1.7325 0.9119 0.7426 C 0 0 0 0 0 0 2.9595 1.0146 1.9551 Cl 0 0 0 0 0 0 -0.7509 3.7085 1.6950 C 0 0 0 0 0 0 0.0906 5.0094 4.5699 C 0 0 0 0 0 0 -1.0303 5.4953 4.4166 O 0 0 0 0 0 0 0.5807 4.6724 5.7731 N 0 0 0 0 0 0 -0.0723 4.8703 7.0173 C 0 0 0 0 0 0 -1.2894 5.4532 7.1954 N 0 0 0 0 0 0 -1.8485 5.7974 6.4163 H 0 0 0 0 0 0 -1.5930 5.4684 8.5537 C 0 0 0 0 0 0 -2.7019 5.9467 9.2446 C 0 0 0 0 0 0 -2.6842 5.7979 10.6484 C 0 0 0 0 0 0 -1.5949 5.1936 11.3112 C 0 0 0 0 0 0 -0.4740 4.7110 10.6005 C 0 0 0 0 0 0 -0.5000 4.8624 9.2166 C 0 0 0 0 0 0 2.8619 6.3815 4.8235 H 0 0 0 0 0 0 3.7392 4.8509 4.9702 H 0 0 0 0 0 0 4.1815 6.0115 3.7297 H 0 0 0 0 0 0 3.0660 3.3072 -0.0021 H 0 0 0 0 0 0 1.6247 4.1163 -0.5702 H 0 0 0 0 0 0 0.0456 2.7338 -1.6184 H 0 0 0 0 0 0 -1.0376 0.5383 -1.9822 H 0 0 0 0 0 0 -0.3618 -1.4292 -0.6164 H 0 0 0 0 0 0 1.4094 -1.1903 1.1114 H 0 0 0 0 0 0 -0.8721 2.6274 1.7646 H 0 0 0 0 0 0 -1.5665 4.1729 2.2473 H 0 0 0 0 0 0 -0.8683 3.9953 0.6501 H 0 0 0 0 0 0 1.4827 4.2205 5.7569 H 0 0 0 0 0 0 -3.5451 6.4121 8.7509 H 0 0 0 0 0 0 -3.5248 6.1544 11.2328 H 0 0 0 0 0 0 -1.6238 5.0997 12.3908 H 0 0 0 0 0 0 0.3498 4.2506 11.1297 H 0 0 0 0 0 0 0.4247 4.5031 8.2324 N 0 3 0 0 0 0 1.3114 4.0421 8.3927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 45 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03867097 > 31.297 > 0.000111997 > 1 > ZINC03867097-2239 $$$$ ZINC03867098 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 6.5004 4.1735 -7.9061 C 0 0 0 0 0 0 7.1312 3.1003 -7.0065 C 0 0 0 0 0 0 8.6482 3.2952 -6.8663 C 0 0 0 0 0 0 6.4485 3.0414 -5.6469 C 0 0 0 0 0 0 5.7745 1.8698 -5.2440 C 0 0 0 0 0 0 5.1375 1.8066 -3.9896 C 0 0 0 0 0 0 5.1624 2.9220 -3.1194 C 0 0 0 0 0 0 5.8442 4.0894 -3.5216 C 0 0 0 0 0 0 6.4800 4.1510 -4.7761 C 0 0 0 0 0 0 4.5598 2.9394 -1.8339 N 0 0 0 0 0 0 3.6529 2.1132 -1.2900 C 0 0 0 0 0 0 3.1680 1.1284 -1.8415 O 0 0 0 0 0 0 3.1947 2.4759 0.1212 C 0 0 0 0 0 0 2.2278 3.5674 0.0904 N 0 0 0 0 0 0 0.8573 3.3847 -0.0549 C 0 0 0 0 0 0 0.0398 2.2498 -0.2165 C 0 0 0 0 0 0 -1.3555 2.4164 -0.3240 C 0 0 0 0 0 0 -1.9195 3.7083 -0.2690 C 0 0 0 0 0 0 -1.0915 4.8407 -0.1134 C 0 0 0 0 0 0 0.3074 4.6928 -0.0088 C 0 0 0 0 0 0 1.2945 5.6398 0.1356 N 0 0 0 0 0 0 2.4193 4.9176 0.1646 C 0 0 0 0 0 0 3.7058 5.6408 0.2706 C 0 0 0 0 0 0 3.8511 7.0009 0.4183 C 0 0 0 0 0 0 5.5127 7.5166 0.5118 S 0 0 0 0 0 0 5.9813 5.8393 0.3419 C 0 0 0 0 0 0 4.9537 4.9967 0.2175 N 0 0 0 0 0 0 6.9532 4.1710 -8.8979 H 0 0 0 0 0 0 5.4319 3.9954 -8.0323 H 0 0 0 0 0 0 6.6222 5.1735 -7.4897 H 0 0 0 0 0 0 6.9753 2.1385 -7.4976 H 0 0 0 0 0 0 9.0878 2.5003 -6.2629 H 0 0 0 0 0 0 9.1381 3.2776 -7.8401 H 0 0 0 0 0 0 8.8917 4.2455 -6.3911 H 0 0 0 0 0 0 5.7401 1.0077 -5.8938 H 0 0 0 0 0 0 4.6404 0.8881 -3.7167 H 0 0 0 0 0 0 5.8786 4.9527 -2.8732 H 0 0 0 0 0 0 6.9913 5.0562 -5.0686 H 0 0 0 0 0 0 4.8109 3.7214 -1.2388 H 0 0 0 0 0 0 4.0352 2.7165 0.7693 H 0 0 0 0 0 0 2.7224 1.6028 0.5726 H 0 0 0 0 0 0 0.4804 1.2650 -0.2738 H 0 0 0 0 0 0 -1.9945 1.5527 -0.4541 H 0 0 0 0 0 0 -2.9908 3.8314 -0.3534 H 0 0 0 0 0 0 -1.5178 5.8311 -0.0782 H 0 0 0 0 0 0 3.0463 7.7195 0.4780 H 0 0 0 0 0 0 7.0019 5.4824 0.3284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 M END > ZINC03867098 > -8.64723 > 0.000173429 > 1 > ZINC03867098-2240 $$$$ ZINC03867098 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.6973 4.0188 -7.8562 C 0 0 0 0 0 0 7.1961 2.8894 -6.9426 C 0 0 0 0 0 0 8.7231 2.9221 -6.7805 C 0 0 0 0 0 0 6.4914 2.9106 -5.5928 C 0 0 0 0 0 0 5.6966 1.8165 -5.1930 C 0 0 0 0 0 0 5.0433 1.8254 -3.9456 C 0 0 0 0 0 0 5.1724 2.9375 -3.0802 C 0 0 0 0 0 0 5.9758 4.0264 -3.4787 C 0 0 0 0 0 0 6.6278 4.0155 -4.7263 C 0 0 0 0 0 0 4.5597 3.0187 -1.8019 N 0 0 0 0 0 0 3.5516 2.2986 -1.2885 C 0 0 0 0 0 0 2.9052 1.4415 -1.8854 O 0 0 0 0 0 0 3.1246 2.6785 0.1271 C 0 0 0 0 0 0 2.1303 3.7692 0.0856 N 0 0 0 0 0 0 0.7922 3.4264 -0.1286 C 0 0 0 0 0 0 0.1547 2.2040 -0.3297 C 0 0 0 0 0 0 -1.2434 2.2303 -0.5171 C 0 0 0 0 0 0 -1.9620 3.4447 -0.4937 C 0 0 0 0 0 0 -1.3083 4.6824 -0.2929 C 0 0 0 0 0 0 0.0753 4.6410 -0.1193 C 0 0 0 0 0 0 2.2668 5.1277 0.1674 C 0 0 0 0 0 0 3.4937 5.9299 0.3137 C 0 0 0 0 0 0 3.5854 7.2623 0.6496 C 0 0 0 0 0 0 5.2333 7.8322 0.7161 S 0 0 0 0 0 0 5.7583 6.2215 0.2786 C 0 0 0 0 0 0 4.7561 5.3581 0.0984 N 0 0 0 0 0 0 7.1631 3.9615 -8.8404 H 0 0 0 0 0 0 5.6183 3.9552 -8.0003 H 0 0 0 0 0 0 6.9201 5.0026 -7.4432 H 0 0 0 0 0 0 6.9467 1.9471 -7.4332 H 0 0 0 0 0 0 9.0676 2.0877 -6.1686 H 0 0 0 0 0 0 9.2222 2.8471 -7.7470 H 0 0 0 0 0 0 9.0611 3.8433 -6.3058 H 0 0 0 0 0 0 5.5858 0.9578 -5.8393 H 0 0 0 0 0 0 4.4564 0.9612 -3.6731 H 0 0 0 0 0 0 6.0986 4.8836 -2.8336 H 0 0 0 0 0 0 7.2375 4.8585 -5.0170 H 0 0 0 0 0 0 4.8995 3.7567 -1.1979 H 0 0 0 0 0 0 3.9794 2.9826 0.7306 H 0 0 0 0 0 0 2.6982 1.8131 0.6356 H 0 0 0 0 0 0 0.7036 1.2713 -0.3768 H 0 0 0 0 0 0 -1.7687 1.2972 -0.6903 H 0 0 0 0 0 0 -3.0358 3.4211 -0.6437 H 0 0 0 0 0 0 -1.8726 5.6048 -0.2891 H 0 0 0 0 0 0 2.7970 7.9606 0.8823 H 0 0 0 0 0 0 6.7909 5.9214 0.1553 H 0 0 0 0 0 0 1.0147 5.6553 0.0718 N 0 3 0 0 0 0 0.8472 6.6497 0.0988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 47 2 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03867098 > 11.5677 > 7.14553e-05 > 1 > ZINC03867098-2241 $$$$ ZINC03867164 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -1.6319 2.5348 1.4825 C 0 0 0 0 0 0 -1.2186 2.2057 0.0424 C 0 0 0 0 0 0 -0.0337 1.3617 -0.0005 N 0 0 0 0 0 0 -0.0141 -0.0285 0.0028 C 0 0 0 0 0 0 -1.0167 -1.0162 0.0494 C 0 0 0 0 0 0 -0.6428 -2.3752 0.0363 C 0 0 0 0 0 0 0.7205 -2.7334 -0.0227 C 0 0 0 0 0 0 1.7191 -1.7369 -0.0679 C 0 0 0 0 0 0 1.3666 -0.3709 -0.0552 C 0 0 0 0 0 0 2.1604 0.7561 -0.0901 N 0 0 0 0 0 0 1.2667 1.7433 -0.0516 C 0 0 0 0 0 0 1.7176 3.4514 -0.0597 S 0 0 0 0 0 0 3.5379 3.2868 -0.0476 C 0 0 0 0 0 0 4.3242 4.5848 -0.0286 C 0 0 0 0 0 0 5.6228 4.5665 -0.0037 N 0 0 0 0 0 0 2.5365 5.6380 -0.0586 H 0 0 0 0 0 0 6.2953 5.7965 0.0129 C 0 0 0 0 0 0 7.5225 5.8839 0.0367 O 0 0 0 0 0 0 5.4707 7.0729 0.0012 C 0 0 0 0 0 0 6.0705 8.3510 0.0168 C 0 0 0 0 0 0 5.2646 9.5077 0.0051 C 0 0 0 0 0 0 3.8598 9.3931 -0.0222 C 0 0 0 0 0 0 3.2523 8.1220 -0.0380 C 0 0 0 0 0 0 4.0607 6.9679 -0.0263 C 0 0 0 0 0 0 3.5436 5.7306 -0.0402 N 0 0 0 0 0 0 -2.5272 3.1569 1.4972 H 0 0 0 0 0 0 -1.8487 1.6287 2.0494 H 0 0 0 0 0 0 -0.8441 3.0771 2.0065 H 0 0 0 0 0 0 -1.0354 3.1197 -0.5233 H 0 0 0 0 0 0 -2.0308 1.6905 -0.4716 H 0 0 0 0 0 0 -2.0575 -0.7349 0.0969 H 0 0 0 0 0 0 -1.4010 -3.1468 0.0720 H 0 0 0 0 0 0 1.0025 -3.7777 -0.0325 H 0 0 0 0 0 0 2.7630 -2.0078 -0.1120 H 0 0 0 0 0 0 3.8280 2.6978 0.8236 H 0 0 0 0 0 0 3.8419 2.7143 -0.9251 H 0 0 0 0 0 0 7.1466 8.4479 0.0378 H 0 0 0 0 0 0 5.7264 10.4846 0.0171 H 0 0 0 0 0 0 3.2477 10.2832 -0.0311 H 0 0 0 0 0 0 2.1750 8.0469 -0.0589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 25 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC03867164 > -11.8537 > 6.8157e-05 > 1 > ZINC03867164-2242 $$$$ ZINC03867164 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.7620 2.2774 1.4540 C 0 0 0 0 0 0 -1.2072 2.1191 0.0327 C 0 0 0 0 0 0 0.0389 1.3369 0.0087 N 0 0 0 0 0 0 -0.0265 -0.0582 0.0138 C 0 0 0 0 0 0 -1.0991 -0.9463 0.0473 C 0 0 0 0 0 0 -0.7896 -2.3238 0.0421 C 0 0 0 0 0 0 0.5478 -2.7746 0.0049 C 0 0 0 0 0 0 1.6312 -1.8663 -0.0274 C 0 0 0 0 0 0 1.3124 -0.5080 -0.0215 C 0 0 0 0 0 0 1.3358 1.7465 -0.0263 C 0 0 0 0 0 0 1.8861 3.4197 -0.0399 S 0 0 0 0 0 0 3.7040 3.3532 0.0035 C 0 0 0 0 0 0 4.4365 4.6805 -0.0155 C 0 0 0 0 0 0 5.7334 4.6864 -0.0431 N 0 0 0 0 0 0 2.6206 5.7223 0.0174 H 0 0 0 0 0 0 6.3822 5.9299 -0.0592 C 0 0 0 0 0 0 7.6069 6.0386 -0.0857 O 0 0 0 0 0 0 5.5317 7.1882 -0.0430 C 0 0 0 0 0 0 6.1062 8.4777 -0.0574 C 0 0 0 0 0 0 5.2777 9.6180 -0.0418 C 0 0 0 0 0 0 3.8758 9.4757 -0.0118 C 0 0 0 0 0 0 3.2932 8.1931 0.0028 C 0 0 0 0 0 0 4.1237 7.0544 -0.0128 C 0 0 0 0 0 0 3.6277 5.8073 -0.0001 N 0 0 0 0 0 0 -2.6768 2.8719 1.4465 H 0 0 0 0 0 0 -2.0016 1.3155 1.9077 H 0 0 0 0 0 0 -1.0496 2.7868 2.1040 H 0 0 0 0 0 0 -1.0015 3.1007 -0.3973 H 0 0 0 0 0 0 -1.9382 1.6474 -0.6257 H 0 0 0 0 0 0 -2.1250 -0.6039 0.0796 H 0 0 0 0 0 0 -1.5969 -3.0482 0.0680 H 0 0 0 0 0 0 0.7424 -3.8419 0.0022 H 0 0 0 0 0 0 2.6500 -2.2297 -0.0547 H 0 0 0 0 0 0 4.0077 2.8131 0.9011 H 0 0 0 0 0 0 4.0467 2.7683 -0.8508 H 0 0 0 0 0 0 7.1802 8.5981 -0.0804 H 0 0 0 0 0 0 5.7200 10.6043 -0.0528 H 0 0 0 0 0 0 3.2476 10.3549 0.0000 H 0 0 0 0 0 0 2.2171 8.1018 0.0258 H 0 0 0 0 0 0 2.1185 0.6338 -0.0451 N 0 3 0 0 0 0 3.1267 0.6704 -0.0731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 40 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 24 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03867164 > 16.2978 > 7.51612e-05 > 1 > ZINC03867164-2243 $$$$ ZINC03867192 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 7.7441 0.6695 2.5894 C 0 0 0 0 0 0 7.8424 1.1036 1.1543 C 0 0 0 0 0 0 6.8096 1.3983 0.2188 C 0 0 0 0 0 0 7.4761 1.7118 -0.9284 C 0 0 0 0 0 0 8.8365 1.6286 -0.6903 N 0 0 0 0 0 0 9.0449 1.2698 0.6062 N 0 0 0 0 0 0 9.9395 1.8725 -1.5459 C 0 0 0 0 0 0 9.9397 1.4148 -2.8827 C 0 0 0 0 0 0 11.0460 1.6628 -3.7192 C 0 0 0 0 0 0 12.1626 2.3630 -3.2233 C 0 0 0 0 0 0 12.1752 2.8102 -1.8882 C 0 0 0 0 0 0 11.0690 2.5625 -1.0520 C 0 0 0 0 0 0 6.8150 2.1895 -2.4509 Cl 0 0 0 0 0 0 5.3302 1.3111 0.4560 C 0 0 0 0 0 0 4.8890 0.5564 1.3259 O 0 0 0 0 0 0 4.5588 2.1390 -0.2707 N 0 0 0 0 0 0 3.1522 2.2724 -0.2473 C 0 0 0 0 0 0 2.3544 1.5620 0.5660 N 0 0 0 0 0 0 2.7010 0.8763 1.2253 H 0 0 0 0 0 0 1.0601 1.9698 0.2985 C 0 0 0 0 0 0 -0.2038 1.6157 0.8020 C 0 0 0 0 0 0 -1.3472 2.2552 0.2821 C 0 0 0 0 0 0 -1.2168 3.2336 -0.7270 C 0 0 0 0 0 0 0.0572 3.5823 -1.2260 C 0 0 0 0 0 0 1.2172 2.9577 -0.7231 C 0 0 0 0 0 0 2.5529 3.1377 -1.0572 N 0 0 0 0 0 0 7.3078 -0.3265 2.6646 H 0 0 0 0 0 0 8.7229 0.6394 3.0692 H 0 0 0 0 0 0 7.1153 1.3506 3.1625 H 0 0 0 0 0 0 9.0984 0.8619 -3.2731 H 0 0 0 0 0 0 11.0397 1.3109 -4.7407 H 0 0 0 0 0 0 13.0120 2.5510 -3.8645 H 0 0 0 0 0 0 13.0340 3.3405 -1.5028 H 0 0 0 0 0 0 11.0848 2.9021 -0.0261 H 0 0 0 0 0 0 5.0219 2.7290 -0.9448 H 0 0 0 0 0 0 -0.3000 0.8669 1.5736 H 0 0 0 0 0 0 -2.3290 1.9964 0.6564 H 0 0 0 0 0 0 -2.0990 3.7197 -1.1209 H 0 0 0 0 0 0 0.1597 4.3296 -1.9971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 M END > ZINC03867192 > 9.37692 > 6.53339e-05 > 1 > ZINC03867192-2244 $$$$ ZINC03867192 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 7.7397 0.5694 2.5602 C 0 0 0 0 0 0 7.8456 1.0655 1.1453 C 0 0 0 0 0 0 6.8235 1.4398 0.2251 C 0 0 0 0 0 0 7.5036 1.7784 -0.9081 C 0 0 0 0 0 0 8.8595 1.6377 -0.6780 N 0 0 0 0 0 0 9.0502 1.2156 0.6008 N 0 0 0 0 0 0 9.9709 1.8844 -1.5217 C 0 0 0 0 0 0 9.9545 1.4949 -2.8801 C 0 0 0 0 0 0 11.0689 1.7461 -3.7049 C 0 0 0 0 0 0 12.2089 2.3814 -3.1764 C 0 0 0 0 0 0 12.2376 2.7597 -1.8206 C 0 0 0 0 0 0 11.1239 2.5086 -0.9955 C 0 0 0 0 0 0 6.8513 2.3601 -2.3996 Cl 0 0 0 0 0 0 5.3424 1.4034 0.4594 C 0 0 0 0 0 0 4.8570 0.6969 1.3435 O 0 0 0 0 0 0 4.5896 2.2257 -0.2925 N 0 0 0 0 0 0 3.1760 2.3457 -0.2335 C 0 0 0 0 0 0 2.3513 1.6787 0.6198 N 0 0 0 0 0 0 2.6990 1.0140 1.3090 H 0 0 0 0 0 0 1.0356 2.0613 0.3738 C 0 0 0 0 0 0 -0.1625 1.6743 0.9663 C 0 0 0 0 0 0 -1.3383 2.2715 0.4624 C 0 0 0 0 0 0 -1.2944 3.2121 -0.5885 C 0 0 0 0 0 0 -0.0730 3.5981 -1.1832 C 0 0 0 0 0 0 1.0813 3.0041 -0.6798 C 0 0 0 0 0 0 7.2442 -0.4008 2.5976 H 0 0 0 0 0 0 8.7222 0.4535 3.0199 H 0 0 0 0 0 0 7.1672 1.2603 3.1786 H 0 0 0 0 0 0 9.0976 0.9885 -3.2976 H 0 0 0 0 0 0 11.0542 1.4443 -4.7424 H 0 0 0 0 0 0 13.0658 2.5699 -3.8080 H 0 0 0 0 0 0 13.1163 3.2372 -1.4110 H 0 0 0 0 0 0 11.1559 2.7936 0.0466 H 0 0 0 0 0 0 5.0900 2.7729 -0.9789 H 0 0 0 0 0 0 -0.2131 0.9543 1.7727 H 0 0 0 0 0 0 -2.2977 2.0035 0.8902 H 0 0 0 0 0 0 -2.2222 3.6456 -0.9442 H 0 0 0 0 0 0 -0.0634 4.3212 -1.9880 H 0 0 0 0 0 0 2.4250 3.1562 -1.0317 N 0 3 0 0 0 0 2.7818 3.7640 -1.7585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 39 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03867192 > 42.6366 > 0.00012003 > 1 > ZINC03867192-2245 $$$$ ZINC03867226 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -5.2183 -0.8070 -0.4902 C 0 0 0 0 0 0 -4.2183 0.2749 -0.2381 C 0 0 0 0 0 0 -2.8538 0.2152 -0.2553 C 0 0 0 0 0 0 -2.3658 1.5135 0.0461 C 0 0 0 0 0 0 -3.4324 2.3455 0.2665 C 0 0 0 0 0 0 -4.5829 1.5841 0.0683 N 0 0 0 0 0 0 -5.9456 2.0828 0.1751 C 0 0 0 0 0 0 -3.4892 3.7955 0.6453 C 0 0 0 0 0 0 -0.9357 1.8401 0.1122 C 0 0 0 0 0 0 0.1135 0.9565 0.2119 C 0 0 0 0 0 0 1.6674 1.7448 0.2480 S 0 0 0 0 0 0 0.8283 3.2847 0.1155 C 0 0 0 0 0 0 -0.4977 3.1709 0.0539 N 0 0 0 0 0 0 1.4004 4.5675 0.0699 N 0 0 0 0 0 0 2.6880 4.9118 0.1237 C 0 0 0 0 0 0 3.6414 4.1403 0.2271 O 0 0 0 0 0 0 2.8570 6.3888 0.0427 C 0 0 0 0 0 0 4.0534 7.0494 0.0667 C 0 0 0 0 0 0 3.7656 8.3961 -0.0314 N 0 0 0 0 0 0 4.5800 9.4880 -0.0547 C 0 0 0 0 0 0 4.0245 10.7430 -0.1616 C 0 0 0 0 0 0 2.6198 10.8979 -0.2466 C 0 0 0 0 0 0 1.7962 9.7952 -0.2230 C 0 0 0 0 0 0 2.3529 8.4964 -0.1133 C 0 0 0 0 0 0 1.7959 7.2881 -0.0688 N 0 0 0 0 0 0 -5.9125 -0.9013 0.3450 H 0 0 0 0 0 0 -5.7911 -0.6051 -1.3954 H 0 0 0 0 0 0 -4.7236 -1.7698 -0.6191 H 0 0 0 0 0 0 -2.2687 -0.6661 -0.4712 H 0 0 0 0 0 0 -6.2082 2.2040 1.2261 H 0 0 0 0 0 0 -6.0293 3.0450 -0.3301 H 0 0 0 0 0 0 -6.6545 1.3997 -0.2900 H 0 0 0 0 0 0 -3.3809 4.4264 -0.2367 H 0 0 0 0 0 0 -4.4210 4.0581 1.1437 H 0 0 0 0 0 0 -2.6842 4.0465 1.3357 H 0 0 0 0 0 0 0.0580 -0.1182 0.2708 H 0 0 0 0 0 0 0.7828 5.3629 -0.0157 H 0 0 0 0 0 0 5.0634 6.6790 0.1435 H 0 0 0 0 0 0 5.6466 9.3079 0.0135 H 0 0 0 0 0 0 4.6698 11.6176 -0.1808 H 0 0 0 0 0 0 2.1850 11.8904 -0.3311 H 0 0 0 0 0 0 0.7190 9.8910 -0.2870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 M END > ZINC03867226 > -31.5093 > 8.57843e-05 > 1 > ZINC03867226-2246 $$$$ ZINC03867226 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.1190 -0.8506 -0.6550 C 0 0 0 0 0 0 -4.1711 0.2575 -0.3246 C 0 0 0 0 0 0 -2.8090 0.2347 -0.2292 C 0 0 0 0 0 0 -2.3839 1.5454 0.1098 C 0 0 0 0 0 0 -3.4868 2.3477 0.2431 C 0 0 0 0 0 0 -4.5952 1.5552 -0.0499 N 0 0 0 0 0 0 -5.9781 2.0092 -0.0527 C 0 0 0 0 0 0 -3.6251 3.7898 0.6235 C 0 0 0 0 0 0 -0.9745 1.9040 0.2968 C 0 0 0 0 0 0 0.0576 1.0550 0.6204 C 0 0 0 0 0 0 1.5988 1.8600 0.7217 S 0 0 0 0 0 0 0.7774 3.3549 0.2955 C 0 0 0 0 0 0 -0.5351 3.2257 0.1200 N 0 0 0 0 0 0 1.3340 4.6368 0.1325 N 0 0 0 0 0 0 2.6167 4.9967 0.2677 C 0 0 0 0 0 0 3.5547 4.2256 0.4360 O 0 0 0 0 0 0 2.8620 6.4556 0.0948 C 0 0 0 0 0 0 4.0336 7.0529 -0.3067 C 0 0 0 0 0 0 3.7081 8.3901 -0.2657 N 0 0 0 0 0 0 4.5618 9.4196 -0.5865 C 0 0 0 0 0 0 4.0861 10.7116 -0.4826 C 0 0 0 0 0 0 2.7509 10.9480 -0.0518 C 0 0 0 0 0 0 1.9240 9.8862 0.2639 C 0 0 0 0 0 0 2.4661 8.6195 0.1340 C 0 0 0 0 0 0 -5.8881 -0.9513 0.1110 H 0 0 0 0 0 0 -5.6076 -0.6739 -1.6134 H 0 0 0 0 0 0 -4.5940 -1.8037 -0.7223 H 0 0 0 0 0 0 -2.1853 -0.6313 -0.3948 H 0 0 0 0 0 0 -6.3606 2.0212 0.9680 H 0 0 0 0 0 0 -6.0443 3.0121 -0.4741 H 0 0 0 0 0 0 -6.6037 1.3542 -0.6578 H 0 0 0 0 0 0 -3.6331 4.4217 -0.2641 H 0 0 0 0 0 0 -4.5413 3.9723 1.1845 H 0 0 0 0 0 0 -2.7996 4.1068 1.2592 H 0 0 0 0 0 0 -0.0071 -0.0061 0.8069 H 0 0 0 0 0 0 0.6752 5.3342 -0.1580 H 0 0 0 0 0 0 4.9869 6.6136 -0.5806 H 0 0 0 0 0 0 5.5690 9.1576 -0.9037 H 0 0 0 0 0 0 4.7395 11.5482 -0.7298 H 0 0 0 0 0 0 2.3805 11.9683 0.0309 H 0 0 0 0 0 0 0.9004 10.0242 0.5982 H 0 0 0 0 0 0 1.9003 7.4357 0.3742 N 0 3 0 0 0 0 0.9807 7.2684 0.7588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 2 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03867226 > 3.75407 > 9.74483e-05 > 1 > ZINC03867226-2247 $$$$ ZINC03867234 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 1.7101 -0.5935 0.6406 C 0 0 0 0 0 0 2.7751 0.3024 0.8255 C 0 0 0 0 0 0 2.5540 1.6824 0.6721 C 0 0 0 0 0 0 1.2852 2.1901 0.3333 C 0 0 0 0 0 0 0.2065 1.2848 0.1439 C 0 0 0 0 0 0 0.4338 -0.1072 0.3034 C 0 0 0 0 0 0 -1.0644 1.8298 -0.1877 C 0 0 0 0 0 0 -1.1816 3.2311 -0.3078 C 0 0 0 0 0 0 -0.0530 4.0428 -0.1088 C 0 0 0 0 0 0 1.1444 3.5219 0.2119 N 0 0 0 0 0 0 -0.1079 5.5147 -0.2363 C 0 0 0 0 0 0 -1.2950 6.2314 0.0211 C 0 0 0 0 0 0 -1.2961 7.6275 -0.1224 C 0 0 0 0 0 0 -0.2147 8.3305 -0.5007 N 0 0 0 0 0 0 0.9217 7.6540 -0.7467 C 0 0 0 0 0 0 1.0210 6.2607 -0.6310 C 0 0 0 0 0 0 -2.2839 0.9876 -0.4274 C 0 0 0 0 0 0 -2.2499 0.0146 -1.1769 O 0 0 0 0 0 0 -3.3493 1.4129 0.2671 N 0 0 0 0 0 0 -4.6667 0.9035 0.2986 C 0 0 0 0 0 0 -5.1112 -0.1011 -0.4629 N 0 0 0 0 0 0 -6.4555 -0.3822 -0.2190 C 0 0 0 0 0 0 -7.0270 0.4218 0.7323 C 0 0 0 0 0 0 -5.8931 1.5845 1.3631 S 0 0 0 0 0 0 -8.4495 0.3263 1.1738 C 0 0 0 0 0 0 -9.2936 -0.4963 0.1774 C 0 0 0 0 0 0 -8.5541 -1.7654 -0.3069 C 0 0 0 0 0 0 -7.1922 -1.4514 -0.9673 C 0 0 0 0 0 0 1.8709 -1.6577 0.7527 H 0 0 0 0 0 0 3.7580 -0.0663 1.0828 H 0 0 0 0 0 0 3.3676 2.3764 0.8139 H 0 0 0 0 0 0 -0.3573 -0.8296 0.1641 H 0 0 0 0 0 0 -2.1155 3.6822 -0.6100 H 0 0 0 0 0 0 -2.1936 5.7294 0.3415 H 0 0 0 0 0 0 -2.1926 8.1967 0.0747 H 0 0 0 0 0 0 1.7766 8.2418 -1.0468 H 0 0 0 0 0 0 1.9566 5.7625 -0.8395 H 0 0 0 0 0 0 -3.1678 2.2026 0.8623 H 0 0 0 0 0 0 -8.4813 -0.1489 2.1549 H 0 0 0 0 0 0 -8.8774 1.3218 1.2972 H 0 0 0 0 0 0 -10.2551 -0.7540 0.6229 H 0 0 0 0 0 0 -9.5168 0.1230 -0.6926 H 0 0 0 0 0 0 -8.3799 -2.4058 0.5588 H 0 0 0 0 0 0 -9.1775 -2.3415 -0.9911 H 0 0 0 0 0 0 -6.5906 -2.3584 -1.0362 H 0 0 0 0 0 0 -7.3577 -1.1185 -1.9922 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03867234 > -89.6589 > 5.70491e-05 > 1 > ZINC03867234-2248 $$$$ ZINC03867245 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.3120 -5.0013 5.8435 C 0 0 0 0 0 0 -0.4465 -3.7889 4.9374 C 0 0 0 0 0 0 0.6248 -3.4277 4.1005 C 0 0 0 0 0 0 0.4806 -2.3081 3.2708 C 0 0 0 0 0 0 -0.6248 -1.5453 3.2235 N 0 0 0 0 0 0 -1.6604 -1.8773 4.0203 C 0 0 0 0 0 0 -1.6211 -2.9971 4.9005 C 0 0 0 0 0 0 -2.7398 -3.2970 5.7130 C 0 0 0 0 0 0 -3.8943 -2.4940 5.6580 C 0 0 0 0 0 0 -3.9392 -1.3875 4.7924 C 0 0 0 0 0 0 -2.8272 -1.0884 3.9836 C 0 0 0 0 0 0 1.7956 -1.8151 2.2124 S 0 0 0 0 0 0 1.1287 -0.4671 1.1940 C 0 0 0 0 0 0 2.1287 0.0444 0.1508 C 0 0 0 0 0 0 2.6404 -0.7758 -0.6127 O 0 0 0 0 0 0 2.3944 1.3772 0.0828 N 0 0 0 0 0 0 1.3406 2.3502 0.2343 C 0 0 0 0 0 0 -0.0187 2.0790 -0.0759 C 0 0 0 0 0 0 -1.0103 3.0598 0.1164 C 0 0 0 0 0 0 -0.6600 4.3319 0.6031 C 0 0 0 0 0 0 0.6874 4.6311 0.8721 C 0 0 0 0 0 0 1.6796 3.6511 0.6683 C 0 0 0 0 0 0 3.0254 3.9897 0.8776 N 0 0 0 0 0 0 4.0516 3.2620 0.4362 C 0 0 0 0 0 0 5.1902 3.7178 0.5079 O 0 0 0 0 0 0 3.7827 1.8729 -0.2081 C 0 0 0 0 0 0 4.8987 0.9228 0.3316 C 0 0 0 0 0 0 3.9535 2.0244 -1.7360 C 0 0 0 0 0 0 -1.0756 -5.7424 5.6056 H 0 0 0 0 0 0 0.6619 -5.4779 5.7291 H 0 0 0 0 0 0 -0.4203 -4.7108 6.8889 H 0 0 0 0 0 0 1.5475 -3.9899 4.0815 H 0 0 0 0 0 0 -2.7297 -4.1406 6.3857 H 0 0 0 0 0 0 -4.7474 -2.7272 6.2813 H 0 0 0 0 0 0 -4.8243 -0.7688 4.7482 H 0 0 0 0 0 0 -2.8574 -0.2399 3.3185 H 0 0 0 0 0 0 0.8226 0.3293 1.8719 H 0 0 0 0 0 0 0.2373 -0.8288 0.6824 H 0 0 0 0 0 0 -0.3258 1.1228 -0.4735 H 0 0 0 0 0 0 -2.0423 2.8363 -0.1148 H 0 0 0 0 0 0 -1.4217 5.0843 0.7501 H 0 0 0 0 0 0 0.9519 5.6206 1.2162 H 0 0 0 0 0 0 3.2469 4.8936 1.2627 H 0 0 0 0 0 0 4.9476 -0.0219 -0.2087 H 0 0 0 0 0 0 5.8954 1.3543 0.2293 H 0 0 0 0 0 0 4.7552 0.6964 1.3888 H 0 0 0 0 0 0 3.2077 2.7005 -2.1558 H 0 0 0 0 0 0 4.9370 2.4224 -1.9906 H 0 0 0 0 0 0 3.8509 1.0657 -2.2452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03867245 > -13.4253 > 5.14421e-05 > 1 > ZINC03867245-2249 $$$$ ZINC03867249 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.4448 3.5500 2.0545 C 0 0 0 0 0 0 -0.6359 2.4867 2.1944 C 0 0 0 0 0 0 -0.8378 1.9774 3.2932 O 0 0 0 0 0 0 -1.3191 2.1949 1.0744 N 0 0 0 0 0 0 -2.3639 1.2496 0.8865 C 0 0 0 0 0 0 -2.5572 0.1233 1.7203 C 0 0 0 0 0 0 -3.6001 -0.7853 1.4586 C 0 0 0 0 0 0 -4.4613 -0.5955 0.3566 C 0 0 0 0 0 0 -4.2644 0.5256 -0.4749 C 0 0 0 0 0 0 -3.2207 1.4354 -0.2182 C 0 0 0 0 0 0 -5.5725 -1.5144 0.0570 C 0 0 0 0 0 0 -5.5837 -2.8694 0.0274 C 0 0 0 0 0 0 -4.4631 -3.7732 0.1640 C 0 0 0 0 0 0 -3.2685 -3.5212 0.3210 O 0 0 0 0 0 0 -5.0027 -4.9990 0.0442 N 0 0 0 0 0 0 -6.3481 -4.9841 -0.1836 C 0 0 0 0 0 0 -7.3606 -6.2989 -0.4208 S 0 0 0 0 0 0 -6.6923 -3.6680 -0.1911 N 0 0 0 0 0 0 -8.0407 -3.1190 -0.4057 C 0 0 0 0 0 0 -4.2088 -6.1773 0.1417 C 0 0 0 0 0 0 -3.3823 -6.5666 -0.9367 C 0 0 0 0 0 0 -2.5923 -7.7281 -0.8377 C 0 0 0 0 0 0 -2.6217 -8.5039 0.3371 C 0 0 0 0 0 0 -3.4401 -8.1173 1.4160 C 0 0 0 0 0 0 -4.2308 -6.9559 1.3214 C 0 0 0 0 0 0 0.9626 3.6902 3.0040 H 0 0 0 0 0 0 1.1814 3.2532 1.3080 H 0 0 0 0 0 0 0.0078 4.5047 1.7626 H 0 0 0 0 0 0 -1.0890 2.7549 0.2702 H 0 0 0 0 0 0 -1.9109 -0.0694 2.5638 H 0 0 0 0 0 0 -3.7284 -1.6310 2.1179 H 0 0 0 0 0 0 -4.9133 0.6910 -1.3227 H 0 0 0 0 0 0 -3.0919 2.2823 -0.8759 H 0 0 0 0 0 0 -6.5128 -1.0048 -0.0873 H 0 0 0 0 0 0 -8.0660 -2.5371 -1.3276 H 0 0 0 0 0 0 -8.8272 -3.8700 -0.4792 H 0 0 0 0 0 0 -8.3165 -2.4613 0.4193 H 0 0 0 0 0 0 -3.3480 -5.9770 -1.8414 H 0 0 0 0 0 0 -1.9618 -8.0232 -1.6638 H 0 0 0 0 0 0 -2.0152 -9.3952 0.4115 H 0 0 0 0 0 0 -3.4620 -8.7125 2.3173 H 0 0 0 0 0 0 -4.8554 -6.6706 2.1555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03867249 > 45.2601 > 8.40849e-05 > 1 > ZINC03867249-2250 $$$$ ZINC03867250 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -11.1430 5.2384 4.3459 C 0 0 0 0 0 0 -9.6218 5.1814 4.3771 C 0 0 0 0 0 0 -9.0353 5.4143 5.4301 O 0 0 0 0 0 0 -9.0250 4.8563 3.2173 N 0 0 0 0 0 0 -7.6400 4.7237 2.9228 C 0 0 0 0 0 0 -6.6092 5.2837 3.7153 C 0 0 0 0 0 0 -5.2598 5.1205 3.3479 C 0 0 0 0 0 0 -4.9156 4.3961 2.1899 C 0 0 0 0 0 0 -5.9423 3.8620 1.3839 C 0 0 0 0 0 0 -7.2926 4.0232 1.7484 C 0 0 0 0 0 0 -3.5021 4.2499 1.8214 C 0 0 0 0 0 0 -2.8109 3.1300 1.5020 C 0 0 0 0 0 0 -1.4595 3.1721 1.0078 C 0 0 0 0 0 0 -0.7421 4.1583 0.8318 O 0 0 0 0 0 0 -1.1462 1.8904 0.7572 N 0 0 0 0 0 0 -2.1541 1.0190 1.0539 C 0 0 0 0 0 0 -2.1665 -0.6439 0.8389 S 0 0 0 0 0 0 -3.1559 1.7853 1.5654 N 0 0 0 0 0 0 -4.3750 1.2526 2.1932 C 0 0 0 0 0 0 0.1252 1.5193 0.2340 C 0 0 0 0 0 0 0.4289 1.7571 -1.1258 C 0 0 0 0 0 0 1.6886 1.3969 -1.6419 C 0 0 0 0 0 0 2.6507 0.8009 -0.8041 C 0 0 0 0 0 0 2.3545 0.5663 0.5525 C 0 0 0 0 0 0 1.0964 0.9261 1.0727 C 0 0 0 0 0 0 -11.5584 4.2611 4.1006 H 0 0 0 0 0 0 -11.5306 5.5361 5.3208 H 0 0 0 0 0 0 -11.4855 5.9651 3.6094 H 0 0 0 0 0 0 -9.6520 4.6323 2.4622 H 0 0 0 0 0 0 -6.8279 5.8501 4.6082 H 0 0 0 0 0 0 -4.4881 5.5531 3.9682 H 0 0 0 0 0 0 -5.6961 3.3238 0.4802 H 0 0 0 0 0 0 -8.0578 3.5971 1.1163 H 0 0 0 0 0 0 -2.9898 5.1946 1.6919 H 0 0 0 0 0 0 -4.2094 0.2864 2.6714 H 0 0 0 0 0 0 -4.7398 1.9030 2.9869 H 0 0 0 0 0 0 -5.1643 1.1228 1.4527 H 0 0 0 0 0 0 -0.2994 2.2169 -1.7781 H 0 0 0 0 0 0 1.9174 1.5791 -2.6819 H 0 0 0 0 0 0 3.6167 0.5242 -1.2018 H 0 0 0 0 0 0 3.0928 0.1090 1.1950 H 0 0 0 0 0 0 0.8809 0.7393 2.1150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03867250 > 44.481 > 9.28928e-05 > 1 > ZINC03867250-2251 $$$$ ZINC03867326 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 14.4763 3.2495 -4.0320 C 0 0 0 0 0 0 13.0900 3.1841 -3.4252 C 0 0 0 0 0 0 11.9573 3.4720 -4.2137 C 0 0 0 0 0 0 10.6691 3.4170 -3.6465 C 0 0 0 0 0 0 10.5025 3.0710 -2.2876 C 0 0 0 0 0 0 11.6397 2.7939 -1.4997 C 0 0 0 0 0 0 12.9285 2.8485 -2.0655 C 0 0 0 0 0 0 9.1713 3.0036 -1.6890 C 0 0 0 0 0 0 8.8866 3.6001 -0.5263 N 0 0 0 0 0 0 7.5592 3.3436 -0.2794 N 0 0 0 0 0 0 7.1438 2.6040 -1.3068 C 0 0 0 0 0 0 8.1099 2.3461 -2.2097 N 0 0 0 0 0 0 8.0208 1.5536 -3.4263 C 0 0 0 0 0 0 5.5013 1.9924 -1.4958 S 0 0 0 0 0 0 4.6854 2.9784 -0.1953 C 0 0 0 0 0 0 3.2100 2.7263 -0.1694 C 0 0 0 0 0 0 2.6739 1.6032 -0.6835 N 0 0 0 0 0 0 3.2207 0.8880 -1.1362 H 0 0 0 0 0 0 1.3062 1.6783 -0.4989 C 0 0 0 0 0 0 0.2248 0.8377 -0.8152 C 0 0 0 0 0 0 -1.0788 1.2456 -0.4665 C 0 0 0 0 0 0 -1.2847 2.4790 0.1885 C 0 0 0 0 0 0 -0.1900 3.3148 0.4999 C 0 0 0 0 0 0 1.1229 2.9287 0.1612 C 0 0 0 0 0 0 2.3315 3.5747 0.3613 N 0 0 0 0 0 0 14.8903 4.2514 -3.9160 H 0 0 0 0 0 0 15.1483 2.5419 -3.5455 H 0 0 0 0 0 0 14.4492 3.0097 -5.0953 H 0 0 0 0 0 0 12.0723 3.7417 -5.2539 H 0 0 0 0 0 0 9.8083 3.6509 -4.2554 H 0 0 0 0 0 0 11.5201 2.5416 -0.4554 H 0 0 0 0 0 0 13.7904 2.6361 -1.4491 H 0 0 0 0 0 0 7.6497 2.1746 -4.2415 H 0 0 0 0 0 0 8.9992 1.1532 -3.6923 H 0 0 0 0 0 0 7.3421 0.7131 -3.2807 H 0 0 0 0 0 0 4.8609 4.0405 -0.3728 H 0 0 0 0 0 0 5.1033 2.7329 0.7816 H 0 0 0 0 0 0 0.3866 -0.1044 -1.3155 H 0 0 0 0 0 0 -1.9250 0.6132 -0.7003 H 0 0 0 0 0 0 -2.2869 2.7867 0.4538 H 0 0 0 0 0 0 -0.3402 4.2585 0.9999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 M END > ZINC03867326 > -10.376 > 0.000113112 > 1 > ZINC03867326-2252 $$$$ ZINC03867326 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 14.5910 3.0776 -3.8663 C 0 0 0 0 0 0 13.1632 3.1156 -3.3610 C 0 0 0 0 0 0 12.0894 3.1467 -4.2736 C 0 0 0 0 0 0 10.7624 3.1827 -3.8024 C 0 0 0 0 0 0 10.4982 3.1822 -2.4151 C 0 0 0 0 0 0 11.5766 3.1570 -1.5054 C 0 0 0 0 0 0 12.9038 3.1210 -1.9754 C 0 0 0 0 0 0 9.1266 3.2116 -1.9126 C 0 0 0 0 0 0 8.7389 4.0630 -0.9551 N 0 0 0 0 0 0 7.4044 3.8238 -0.7432 N 0 0 0 0 0 0 7.0867 2.8383 -1.5795 C 0 0 0 0 0 0 8.1205 2.4057 -2.3261 N 0 0 0 0 0 0 8.1422 1.3373 -3.3131 C 0 0 0 0 0 0 5.4627 2.1535 -1.7044 S 0 0 0 0 0 0 4.6389 3.1917 -0.4545 C 0 0 0 0 0 0 3.1939 2.8254 -0.3361 C 0 0 0 0 0 0 2.5499 1.8507 -1.0391 N 0 0 0 0 0 0 3.0201 1.2728 -1.7276 H 0 0 0 0 0 0 1.2117 1.7998 -0.6606 C 0 0 0 0 0 0 0.1628 0.9887 -1.0823 C 0 0 0 0 0 0 -1.0921 1.2125 -0.4745 C 0 0 0 0 0 0 -1.2660 2.2091 0.5093 C 0 0 0 0 0 0 -0.1930 3.0259 0.9286 C 0 0 0 0 0 0 1.0384 2.7960 0.3225 C 0 0 0 0 0 0 15.2640 3.5804 -3.1710 H 0 0 0 0 0 0 14.9239 2.0457 -3.9799 H 0 0 0 0 0 0 14.6774 3.5748 -4.8330 H 0 0 0 0 0 0 12.2806 3.1483 -5.3375 H 0 0 0 0 0 0 9.9492 3.2201 -4.5118 H 0 0 0 0 0 0 11.3849 3.1677 -0.4417 H 0 0 0 0 0 0 13.7208 3.1012 -1.2678 H 0 0 0 0 0 0 7.8555 1.7318 -4.2881 H 0 0 0 0 0 0 9.1408 0.9043 -3.3804 H 0 0 0 0 0 0 7.4509 0.5439 -3.0300 H 0 0 0 0 0 0 4.7250 4.2430 -0.7346 H 0 0 0 0 0 0 5.1268 3.0603 0.5129 H 0 0 0 0 0 0 0.2798 0.2207 -1.8350 H 0 0 0 0 0 0 -1.9423 0.6075 -0.7674 H 0 0 0 0 0 0 -2.2464 2.3477 0.9504 H 0 0 0 0 0 0 -0.3451 3.7850 1.6841 H 0 0 0 0 0 0 2.2803 3.4049 0.4945 N 0 3 0 0 0 0 2.4933 4.1627 1.1326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 41 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03867326 > 19.1275 > 0.000108963 > 1 > ZINC03867326-2253 $$$$ ZINC03867351 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -7.9001 -0.3743 0.0617 C 0 0 0 0 0 0 -6.4993 -0.9634 0.0520 C 0 0 0 0 0 0 -5.3859 -0.1034 0.0427 C 0 0 0 0 0 0 -4.1034 -0.6681 0.0337 C 0 0 0 0 0 0 -3.8648 -1.9887 0.0335 N 0 0 0 0 0 0 -4.9199 -2.8277 0.0423 C 0 0 0 0 0 0 -6.2663 -2.3613 0.0518 C 0 0 0 0 0 0 -7.3351 -3.2884 0.0608 C 0 0 0 0 0 0 -7.0764 -4.6718 0.0605 C 0 0 0 0 0 0 -5.7503 -5.1380 0.0511 C 0 0 0 0 0 0 -4.6868 -4.2168 0.0421 C 0 0 0 0 0 0 -2.6781 0.3684 0.0219 S 0 0 0 0 0 0 -1.2365 -0.7518 0.0124 C 0 0 0 0 0 0 0.1275 -0.0868 0.0015 C 0 0 0 0 0 0 1.2101 -0.8049 -0.0058 N 0 0 0 0 0 0 -0.8084 1.7633 0.0064 H 0 0 0 0 0 0 2.4409 -0.1337 -0.0157 C 0 0 0 0 0 0 3.5207 -0.7239 -0.0231 O 0 0 0 0 0 0 2.4374 1.3860 -0.0174 C 0 0 0 0 0 0 3.6332 2.1368 -0.0272 C 0 0 0 0 0 0 3.5806 3.5456 -0.0284 C 0 0 0 0 0 0 2.3368 4.2089 -0.0199 C 0 0 0 0 0 0 1.1383 3.4682 -0.0101 C 0 0 0 0 0 0 1.1944 2.0602 -0.0089 C 0 0 0 0 0 0 0.0904 1.2990 0.0002 N 0 0 0 0 0 0 -8.4423 -0.6939 0.9521 H 0 0 0 0 0 0 -7.8744 0.7156 0.0603 H 0 0 0 0 0 0 -8.4556 -0.6959 -0.8197 H 0 0 0 0 0 0 -5.4992 0.9708 0.0423 H 0 0 0 0 0 0 -8.3616 -2.9562 0.0681 H 0 0 0 0 0 0 -7.8965 -5.3776 0.0674 H 0 0 0 0 0 0 -5.5476 -6.1997 0.0508 H 0 0 0 0 0 0 -3.6673 -4.5702 0.0349 H 0 0 0 0 0 0 -1.3130 -1.4021 -0.8598 H 0 0 0 0 0 0 -1.2999 -1.4001 0.8872 H 0 0 0 0 0 0 4.5910 1.6362 -0.0338 H 0 0 0 0 0 0 4.4974 4.1176 -0.0359 H 0 0 0 0 0 0 2.3030 5.2886 -0.0208 H 0 0 0 0 0 0 0.1911 3.9874 -0.0036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 25 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 M END > ZINC03867351 > -43.5947 > 9.41403e-05 > 1 > ZINC03867351-2254 $$$$ ZINC03867525 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.2464 0.7531 -4.3250 C 0 0 0 0 0 0 3.6002 0.1088 -4.1989 C 0 0 0 0 0 0 4.2057 -0.6215 -5.2015 C 0 0 0 0 0 0 5.7742 -1.2532 -4.7800 S 0 0 0 0 0 0 5.6760 -0.5366 -3.1859 C 0 0 0 0 0 0 4.4493 0.1669 -3.0144 C 0 0 0 0 0 0 4.3189 0.7669 -1.7398 C 0 0 0 0 0 0 5.3001 0.6423 -0.8259 N 0 0 0 0 0 0 6.4077 -0.0470 -1.1103 C 0 0 0 0 0 0 6.6706 -0.6642 -2.2642 N 0 0 0 0 0 0 7.4420 -0.1371 -0.0506 C 0 0 0 0 0 0 8.6495 -0.8447 -0.2527 C 0 0 0 0 0 0 9.6041 -0.9043 0.7810 C 0 0 0 0 0 0 9.3233 -0.2523 1.9917 C 0 0 0 0 0 0 8.1832 0.4270 2.2091 N 0 0 0 0 0 0 7.2713 0.4793 1.2116 C 0 0 0 0 0 0 3.2325 1.4707 -1.3913 N 0 0 0 0 0 0 2.9880 2.1458 -0.1328 C 0 0 0 0 0 0 1.6266 2.8019 -0.1275 C 0 0 0 0 0 0 0.4841 2.0702 -0.5008 C 0 0 0 0 0 0 -0.7593 2.7249 -0.5060 C 0 0 0 0 0 0 -0.9078 4.0241 -0.1853 N 0 0 0 0 0 0 0.1902 4.7213 0.1648 C 0 0 0 0 0 0 1.4771 4.1577 0.2064 C 0 0 0 0 0 0 3.6554 -0.9056 -6.5617 C 0 0 0 0 0 0 2.3111 1.8347 -4.2013 H 0 0 0 0 0 0 1.7870 0.5732 -5.2968 H 0 0 0 0 0 0 1.5554 0.3705 -3.5731 H 0 0 0 0 0 0 8.8561 -1.3432 -1.1883 H 0 0 0 0 0 0 10.5327 -1.4392 0.6479 H 0 0 0 0 0 0 10.0322 -0.2769 2.8062 H 0 0 0 0 0 0 6.3787 1.0392 1.4486 H 0 0 0 0 0 0 2.5128 1.5769 -2.0888 H 0 0 0 0 0 0 3.7686 2.8889 0.0369 H 0 0 0 0 0 0 3.0455 1.4268 0.6860 H 0 0 0 0 0 0 0.5514 1.0239 -0.7607 H 0 0 0 0 0 0 -1.6580 2.1917 -0.7793 H 0 0 0 0 0 0 0.0392 5.7610 0.4154 H 0 0 0 0 0 0 2.3266 4.7624 0.4876 H 0 0 0 0 0 0 3.4695 0.0202 -7.1064 H 0 0 0 0 0 0 4.3480 -1.5048 -7.1536 H 0 0 0 0 0 0 2.7165 -1.4553 -6.4935 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03867525 > -99.3358 > 0.000132239 > 1 > ZINC03867525-2255 $$$$ ZINC03867538 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.2465 4.1613 6.7536 C 0 0 0 0 0 0 -1.9481 3.3743 5.4908 C 0 0 0 0 0 0 -1.1668 3.9537 4.4705 C 0 0 0 0 0 0 -0.8841 3.2319 3.2954 C 0 0 0 0 0 0 -1.3713 1.9190 3.1242 C 0 0 0 0 0 0 -2.1632 1.3434 4.1478 C 0 0 0 0 0 0 -2.4484 2.0637 5.3243 C 0 0 0 0 0 0 -3.4181 1.3257 6.5494 Cl 0 0 0 0 0 0 -1.0512 1.2631 1.9030 N 0 0 0 0 0 0 -1.1562 -0.0328 1.5619 C 0 0 0 0 0 0 -1.5671 -0.9227 2.3017 O 0 0 0 0 0 0 -0.7087 -0.3916 0.1424 C 0 0 0 0 0 0 -0.2150 0.7728 -0.5235 O 0 0 0 0 0 0 0.2339 0.6406 -1.8176 C 0 0 0 0 0 0 0.2439 -0.5803 -2.5384 C 0 0 0 0 0 0 0.7246 -0.6184 -3.8625 C 0 0 0 0 0 0 1.1928 0.5535 -4.4855 C 0 0 0 0 0 0 1.1920 1.7682 -3.7703 C 0 0 0 0 0 0 0.7130 1.8080 -2.4462 C 0 0 0 0 0 0 1.6764 0.4826 -5.8063 N 0 0 0 0 0 0 2.4736 -0.4507 -6.4598 C 0 0 0 0 0 0 2.5940 0.0108 -7.7521 C 0 0 0 0 0 0 1.8737 1.1977 -7.8941 N 0 0 0 0 0 0 1.3460 1.4225 -6.7012 C 0 0 0 0 0 0 -1.8660 3.6322 7.6278 H 0 0 0 0 0 0 -1.7871 5.1495 6.7300 H 0 0 0 0 0 0 -3.3226 4.2910 6.8733 H 0 0 0 0 0 0 -0.7798 4.9560 4.5838 H 0 0 0 0 0 0 -0.2826 3.6986 2.5287 H 0 0 0 0 0 0 -2.5735 0.3496 4.0560 H 0 0 0 0 0 0 -0.6447 1.8315 1.1745 H 0 0 0 0 0 0 -1.5630 -0.8095 -0.3924 H 0 0 0 0 0 0 0.0670 -1.1561 0.2088 H 0 0 0 0 0 0 -0.1095 -1.5032 -2.1042 H 0 0 0 0 0 0 0.7310 -1.5461 -4.4142 H 0 0 0 0 0 0 1.5697 2.6660 -4.2353 H 0 0 0 0 0 0 0.7179 2.7446 -1.9082 H 0 0 0 0 0 0 2.8879 -1.3309 -5.9873 H 0 0 0 0 0 0 3.1341 -0.4163 -8.5853 H 0 0 0 0 0 0 0.7128 2.2756 -6.4976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 24 40 1 0 0 0 M END > ZINC03867538 > 5.30045 > 0.0001369 > 1 > ZINC03867538-2256 $$$$ ZINC03867538 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.4185 4.1243 6.7142 C 0 0 0 0 0 0 -2.0269 3.3438 5.4730 C 0 0 0 0 0 0 -1.3544 3.9932 4.4178 C 0 0 0 0 0 0 -0.9863 3.2778 3.2624 C 0 0 0 0 0 0 -1.2771 1.9020 3.1469 C 0 0 0 0 0 0 -1.9614 1.2554 4.2051 C 0 0 0 0 0 0 -2.3321 1.9691 5.3614 C 0 0 0 0 0 0 -3.1660 1.1425 6.6289 Cl 0 0 0 0 0 0 -0.8854 1.2529 1.9431 N 0 0 0 0 0 0 -0.7720 -0.0580 1.6688 C 0 0 0 0 0 0 -0.9908 -0.9639 2.4681 O 0 0 0 0 0 0 -0.3184 -0.4156 0.2514 C 0 0 0 0 0 0 -0.1170 0.7719 -0.5180 O 0 0 0 0 0 0 0.2721 0.6345 -1.8315 C 0 0 0 0 0 0 0.5187 -0.6085 -2.4659 C 0 0 0 0 0 0 0.9146 -0.6546 -3.8170 C 0 0 0 0 0 0 1.0674 0.5384 -4.5545 C 0 0 0 0 0 0 0.8247 1.7790 -3.9276 C 0 0 0 0 0 0 0.4312 1.8202 -2.5760 C 0 0 0 0 0 0 1.4619 0.4875 -5.9104 N 0 0 0 0 0 0 2.4987 -0.2656 -6.4104 C 0 0 0 0 0 0 2.5494 -0.0391 -7.7626 C 0 0 0 0 0 0 0.8833 1.1619 -6.9171 C 0 0 0 0 0 0 -1.9521 3.6882 7.5983 H 0 0 0 0 0 0 -2.1089 5.1674 6.6489 H 0 0 0 0 0 0 -3.5001 4.1003 6.8514 H 0 0 0 0 0 0 -1.1171 5.0448 4.4903 H 0 0 0 0 0 0 -0.4709 3.7992 2.4691 H 0 0 0 0 0 0 -2.2233 0.2096 4.1554 H 0 0 0 0 0 0 -0.6084 1.8470 1.1761 H 0 0 0 0 0 0 -1.0843 -1.0454 -0.2038 H 0 0 0 0 0 0 0.6064 -0.9903 0.3223 H 0 0 0 0 0 0 0.4099 -1.5444 -1.9372 H 0 0 0 0 0 0 1.0873 -1.6166 -4.2781 H 0 0 0 0 0 0 0.9483 2.7091 -4.4632 H 0 0 0 0 0 0 0.2503 2.7735 -2.0991 H 0 0 0 0 0 0 3.1182 -0.8914 -5.7775 H 0 0 0 0 0 0 3.2145 -0.4328 -8.5231 H 0 0 0 0 0 0 0.0387 1.8274 -6.8298 H 0 0 0 0 0 0 1.5395 0.8437 -8.0414 N 0 3 0 0 0 0 1.3184 1.2028 -8.9657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 40 1 0 0 0 23 39 1 0 0 0 23 40 2 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03867538 > 47.8212 > 0.000107842 > 1 > ZINC03867538-2257 $$$$ ZINC03867549 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -9.9986 -0.4898 2.6161 C 0 0 0 0 0 0 -8.6953 -0.0584 2.3022 C 0 0 0 0 0 0 -8.2050 -0.2128 0.9847 C 0 0 0 0 0 0 -9.0823 -0.8064 0.0467 C 0 0 0 0 0 0 -10.3349 -1.2234 0.3402 N 0 0 0 0 0 0 -10.7775 -1.0653 1.6003 C 0 0 0 0 0 0 -6.8390 0.2264 0.6078 C 0 0 0 0 0 0 -6.4650 0.0378 -0.6603 N 0 0 0 0 0 0 -5.2396 0.4120 -1.0747 C 0 0 0 0 0 0 -4.3354 1.0151 -0.1707 C 0 0 0 0 0 0 -2.9776 1.5283 -0.2867 C 0 0 0 0 0 0 -2.5310 2.0130 0.9226 C 0 0 0 0 0 0 -3.6796 1.8872 2.2233 S 0 0 0 0 0 0 -4.8556 1.1529 1.1493 C 0 0 0 0 0 0 -6.0938 0.7735 1.5709 N 0 0 0 0 0 0 -1.1778 2.6036 1.1522 C 0 0 0 0 0 0 -0.1967 2.2467 0.0226 C 0 0 0 0 0 0 -0.8525 2.4088 -1.3613 C 0 0 0 0 0 0 -2.1122 1.5338 -1.5210 C 0 0 0 0 0 0 -4.9226 0.1897 -2.3580 N 0 0 0 0 0 0 -5.7494 -0.4304 -3.3735 C 0 0 0 0 0 0 -5.0327 -0.4673 -4.7035 C 0 0 0 0 0 0 -4.4361 0.6972 -5.2213 C 0 0 0 0 0 0 -3.7575 0.6139 -6.4491 C 0 0 0 0 0 0 -3.6377 -0.5313 -7.1470 N 0 0 0 0 0 0 -4.2051 -1.6442 -6.6433 C 0 0 0 0 0 0 -4.9092 -1.6645 -5.4271 C 0 0 0 0 0 0 -10.3927 -0.3814 3.6155 H 0 0 0 0 0 0 -8.0877 0.3858 3.0769 H 0 0 0 0 0 0 -8.7872 -0.9611 -0.9807 H 0 0 0 0 0 0 -11.7813 -1.4075 1.8049 H 0 0 0 0 0 0 -0.7779 2.2720 2.1112 H 0 0 0 0 0 0 -1.2751 3.6878 1.2184 H 0 0 0 0 0 0 0.1191 1.2090 0.1382 H 0 0 0 0 0 0 0.7052 2.8548 0.1000 H 0 0 0 0 0 0 -1.1325 3.4560 -1.4854 H 0 0 0 0 0 0 -0.1392 2.1887 -2.1564 H 0 0 0 0 0 0 -2.6738 1.8823 -2.3884 H 0 0 0 0 0 0 -1.8034 0.5119 -1.7461 H 0 0 0 0 0 0 -3.9914 0.4392 -2.6511 H 0 0 0 0 0 0 -6.0153 -1.4401 -3.0569 H 0 0 0 0 0 0 -6.6803 0.1286 -3.4800 H 0 0 0 0 0 0 -4.5101 1.6411 -4.7014 H 0 0 0 0 0 0 -3.2950 1.4897 -6.8798 H 0 0 0 0 0 0 -4.0909 -2.5469 -7.2252 H 0 0 0 0 0 0 -5.3400 -2.5858 -5.0636 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 31 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03867549 > -98.0826 > 7.28506e-05 > 1 > ZINC03867549-2258 $$$$ ZINC03867570 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -7.9015 3.9466 1.1996 C 0 0 0 0 0 0 -6.9247 4.7133 0.5045 O 0 0 0 0 0 0 -5.6501 4.2004 0.4055 C 0 0 0 0 0 0 -4.6763 4.9480 -0.2730 C 0 0 0 0 0 0 -3.3724 4.4359 -0.3802 C 0 0 0 0 0 0 -3.0866 3.1809 0.2048 C 0 0 0 0 0 0 -4.1384 2.5094 0.8556 C 0 0 0 0 0 0 -5.3880 2.9966 0.9597 N 0 0 0 0 0 0 -1.8164 2.5420 0.1554 N 0 0 0 0 0 0 -0.6170 3.0710 -0.1398 C 0 0 0 0 0 0 -0.4318 4.2632 -0.3703 O 0 0 0 0 0 0 0.5401 2.1510 -0.1110 C 0 0 0 0 0 0 1.8825 2.4301 -0.1046 C 0 0 0 0 0 0 2.7013 1.2615 -0.0901 C 0 0 0 0 0 0 1.9755 0.0968 -0.0931 C 0 0 0 0 0 0 0.2586 0.4226 -0.1203 S 0 0 0 0 0 0 2.4494 -1.2835 -0.0804 C 0 0 0 0 0 0 1.6428 -2.3531 -0.0659 N 0 0 0 0 0 0 2.3986 -3.5198 -0.0582 C 0 0 0 0 0 0 1.9055 -4.8417 -0.0435 C 0 0 0 0 0 0 2.7771 -5.9488 -0.0363 C 0 0 0 0 0 0 4.1707 -5.7482 -0.0436 C 0 0 0 0 0 0 4.6929 -4.4408 -0.0582 C 0 0 0 0 0 0 3.8128 -3.3426 -0.0653 C 0 0 0 0 0 0 4.1884 -1.6235 -0.0834 S 0 0 0 0 0 0 -8.0622 2.9795 0.7209 H 0 0 0 0 0 0 -7.6141 3.7858 2.2397 H 0 0 0 0 0 0 -8.8512 4.4807 1.1963 H 0 0 0 0 0 0 -4.9285 5.9033 -0.7076 H 0 0 0 0 0 0 -2.6335 5.0092 -0.9179 H 0 0 0 0 0 0 -3.9727 1.5439 1.3109 H 0 0 0 0 0 0 -1.8012 1.5658 0.4091 H 0 0 0 0 0 0 2.2910 3.4307 -0.1100 H 0 0 0 0 0 0 3.7800 1.3172 -0.0800 H 0 0 0 0 0 0 0.8373 -4.9925 -0.0382 H 0 0 0 0 0 0 2.3751 -6.9524 -0.0253 H 0 0 0 0 0 0 4.8384 -6.5998 -0.0382 H 0 0 0 0 0 0 5.7601 -4.2747 -0.0641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 M END > ZINC03867570 > -42.0006 > 0.000109164 > 1 > ZINC03867570-2259 $$$$ ZINC03867571 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.4482 1.9762 -2.5788 C 0 0 0 0 0 0 -0.4338 2.5978 -1.1229 S 0 0 0 0 0 0 -0.2029 1.1967 0.0054 C 0 0 0 0 0 0 -0.8827 1.4923 1.3280 C 0 0 0 0 0 0 -0.2533 2.3254 2.2752 C 0 0 0 0 0 0 -0.8830 2.6050 3.5040 C 0 0 0 0 0 0 -2.1571 2.0615 3.7940 C 0 0 0 0 0 0 -2.7753 1.2161 2.8472 C 0 0 0 0 0 0 -2.1467 0.9391 1.6175 C 0 0 0 0 0 0 -2.8411 2.3408 5.1015 C 0 0 0 0 0 0 -3.5473 1.4854 5.6318 O 0 0 0 0 0 0 -2.6706 3.5878 5.5607 N 0 0 0 0 0 0 -3.1535 4.1461 6.7603 C 0 0 0 0 0 0 -2.8646 5.4198 7.0250 N 0 0 0 0 0 0 -3.3987 5.8543 8.2497 C 0 0 0 0 0 0 -4.0931 4.8562 8.8920 C 0 0 0 0 0 0 -4.1109 3.3558 8.0081 S 0 0 0 0 0 0 -3.1924 7.2335 8.7178 C 0 0 0 0 0 0 -2.4624 8.1691 7.9569 C 0 0 0 0 0 0 -2.2997 9.4713 8.4551 C 0 0 0 0 0 0 -2.8719 9.7923 9.6964 C 0 0 0 0 0 0 -3.5826 8.7954 10.3845 C 0 0 0 0 0 0 -3.7420 7.5456 9.9120 N 0 0 0 0 0 0 0.4111 2.7127 -3.3818 H 0 0 0 0 0 0 1.4935 1.7805 -2.3392 H 0 0 0 0 0 0 -0.0075 1.0531 -2.9374 H 0 0 0 0 0 0 -0.6170 0.2919 -0.4408 H 0 0 0 0 0 0 0.8616 1.0232 0.1669 H 0 0 0 0 0 0 0.7151 2.7529 2.0575 H 0 0 0 0 0 0 -0.3719 3.2315 4.2206 H 0 0 0 0 0 0 -3.7419 0.7824 3.0645 H 0 0 0 0 0 0 -2.6403 0.3011 0.8987 H 0 0 0 0 0 0 -2.1286 4.2028 4.9789 H 0 0 0 0 0 0 -4.5930 4.9427 9.8445 H 0 0 0 0 0 0 -2.0359 7.8891 7.0050 H 0 0 0 0 0 0 -1.7460 10.2105 7.8948 H 0 0 0 0 0 0 -2.7706 10.7823 10.1157 H 0 0 0 0 0 0 -4.0358 9.0079 11.3416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 M END > ZINC03867571 > -46.3032 > 5.60041e-05 > 1 > ZINC03867571-2260 $$$$ ZINC03867574 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.7902 7.6195 -0.2834 C 0 0 0 0 0 0 0.9109 6.1172 -0.1344 C 0 0 0 0 0 0 1.5606 5.3576 -1.1283 C 0 0 0 0 0 0 1.6771 3.9615 -0.9899 C 0 0 0 0 0 0 1.1444 3.3130 0.1480 C 0 0 0 0 0 0 0.4965 4.0782 1.1450 C 0 0 0 0 0 0 0.3813 5.4740 1.0026 C 0 0 0 0 0 0 1.2594 1.8941 0.2902 N 0 0 0 0 0 0 0.1461 1.1474 0.0496 C 0 0 0 0 0 0 -0.8945 1.6026 -0.4350 O 0 0 0 0 0 0 0.1802 -0.2982 0.4561 C 0 0 0 0 0 0 -1.0179 -1.0388 0.5747 C 0 0 0 0 0 0 -0.9861 -2.3756 1.0109 C 0 0 0 0 0 0 0.2437 -2.9696 1.3434 C 0 0 0 0 0 0 1.4382 -2.2355 1.2158 C 0 0 0 0 0 0 1.4217 -0.8986 0.7451 C 0 0 0 0 0 0 2.6483 -0.0887 0.5472 C 0 0 0 0 0 0 3.8968 -0.5686 0.3336 C 0 0 0 0 0 0 4.2809 -1.8874 0.1549 N 0 0 0 0 0 0 5.6076 -2.2123 -0.1629 N 0 0 0 0 0 0 5.8388 -2.9981 -1.2807 C 0 0 0 0 0 0 6.8527 -3.8549 -1.3650 N 0 0 0 0 0 0 6.8766 -4.5341 -2.5861 C 0 0 0 0 0 0 5.8500 -4.1784 -3.4258 C 0 0 0 0 0 0 4.8157 -2.9683 -2.7145 S 0 0 0 0 0 0 7.9585 -5.5320 -2.8516 C 0 0 0 0 0 0 2.4818 1.3756 0.6287 C 0 0 0 0 0 0 3.4152 2.1123 0.9660 O 0 0 0 0 0 0 -0.1108 7.9883 0.2075 H 0 0 0 0 0 0 1.6532 8.1115 0.1656 H 0 0 0 0 0 0 0.7401 7.9036 -1.3349 H 0 0 0 0 0 0 1.9749 5.8420 -2.0005 H 0 0 0 0 0 0 2.1803 3.3941 -1.7592 H 0 0 0 0 0 0 0.0853 3.6008 2.0225 H 0 0 0 0 0 0 -0.1147 6.0481 1.7716 H 0 0 0 0 0 0 -1.9678 -0.5759 0.3428 H 0 0 0 0 0 0 -1.9051 -2.9365 1.1075 H 0 0 0 0 0 0 0.2702 -3.9881 1.7038 H 0 0 0 0 0 0 2.3583 -2.7125 1.5155 H 0 0 0 0 0 0 4.7296 0.1180 0.2343 H 0 0 0 0 0 0 3.5732 -2.5982 0.0039 H 0 0 0 0 0 0 6.2536 -2.3746 0.5985 H 0 0 0 0 0 0 5.6395 -4.5468 -4.4181 H 0 0 0 0 0 0 7.9401 -6.3356 -2.1153 H 0 0 0 0 0 0 7.8548 -5.9848 -3.8376 H 0 0 0 0 0 0 8.9423 -5.0645 -2.8049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 M END > ZINC03867574 > 59.0647 > 0.000114456 > 1 > ZINC03867574-2261 $$$$ ZINC03867614 3D Structure written by MMmdl. 41 45 0 0 1 0 999 V2000 1.6767 12.8727 0.9162 C 0 0 0 0 0 0 1.7416 11.7523 1.7865 O 0 0 0 0 0 0 1.5457 10.5004 1.2509 C 0 0 0 0 0 0 1.2802 10.2497 -0.1214 C 0 0 0 0 0 0 1.0907 8.9319 -0.5913 C 0 0 0 0 0 0 1.1622 7.8399 0.2958 C 0 0 0 0 0 0 1.4291 8.1071 1.6686 C 0 0 0 0 0 0 1.6190 9.4151 2.1464 C 0 0 0 0 0 0 1.4326 6.8520 2.2513 N 0 0 0 0 0 0 1.5855 6.5960 3.2119 H 0 0 0 0 0 0 1.1899 5.9619 1.2792 C 0 0 0 0 0 0 1.0121 6.4839 0.0664 N 0 0 0 0 0 0 1.1176 4.2508 1.6653 S 0 0 0 0 0 0 1.0275 3.5756 -0.0165 C 0 0 0 0 0 0 0.9938 2.0629 -0.0020 C 0 0 0 0 0 0 -0.1628 1.3774 0.1231 C 0 0 0 0 0 0 -0.1748 -0.0832 0.1348 C 0 0 0 0 0 0 -1.2325 -0.7030 0.2447 O 0 0 0 0 0 0 1.0511 -0.6821 0.0132 N 0 0 0 0 0 0 1.2862 -2.1039 0.0074 C 0 0 0 0 0 0 0.3498 -3.1607 0.1343 C 0 0 0 0 0 0 0.8023 -4.4981 0.1020 C 0 0 0 0 0 0 2.1746 -4.7924 -0.0542 C 0 0 0 0 0 0 3.1109 -3.7469 -0.1797 C 0 0 0 0 0 0 2.6388 -2.4242 -0.1451 C 0 0 0 0 0 0 3.6398 -1.0215 -0.2813 S 0 0 0 0 0 0 2.2263 0.0988 -0.1298 C 0 0 0 0 0 0 2.2082 1.3925 -0.1435 N 0 0 0 0 0 0 0.6936 12.9598 0.4517 H 0 0 0 0 0 0 1.8522 13.7833 1.4886 H 0 0 0 0 0 0 2.4411 12.8189 0.1399 H 0 0 0 0 0 0 1.2166 11.0551 -0.8376 H 0 0 0 0 0 0 0.8893 8.7447 -1.6341 H 0 0 0 0 0 0 1.8205 9.6012 3.1896 H 0 0 0 0 0 0 1.8899 3.9205 -0.5892 H 0 0 0 0 0 0 0.1384 3.9612 -0.5173 H 0 0 0 0 0 0 -1.0979 1.9071 0.2289 H 0 0 0 0 0 0 -0.7083 -2.9871 0.2567 H 0 0 0 0 0 0 0.0886 -5.3042 0.1985 H 0 0 0 0 0 0 2.5069 -5.8204 -0.0770 H 0 0 0 0 0 0 4.1641 -3.9558 -0.2990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 28 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03867614 > -14.7069 > 0.0001146 > 1 > ZINC03867614-2262 $$$$ ZINC03867614 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 4.1268 10.4672 0.3681 C 0 0 0 0 0 0 2.9570 10.1274 1.1012 O 0 0 0 0 0 0 2.3518 8.9163 0.8598 C 0 0 0 0 0 0 2.8227 7.9654 -0.0835 C 0 0 0 0 0 0 2.1627 6.7342 -0.2931 C 0 0 0 0 0 0 1.0248 6.4993 0.4707 C 0 0 0 0 0 0 0.5506 7.4365 1.4114 C 0 0 0 0 0 0 1.1953 8.6503 1.6234 C 0 0 0 0 0 0 -0.5881 6.8758 1.9909 N 0 0 0 0 0 0 -1.1765 7.2785 2.7097 H 0 0 0 0 0 0 -0.8171 5.6568 1.4386 C 0 0 0 0 0 0 -2.1417 4.5818 1.8619 S 0 0 0 0 0 0 -2.3596 3.4326 0.4716 C 0 0 0 0 0 0 -1.3020 2.3447 0.4390 C 0 0 0 0 0 0 -1.5273 1.1182 0.9578 C 0 0 0 0 0 0 -0.5128 0.0682 0.8889 C 0 0 0 0 0 0 -0.7147 -1.0339 1.3917 O 0 0 0 0 0 0 0.6440 0.4140 0.2432 N 0 0 0 0 0 0 1.7737 -0.4550 0.0344 C 0 0 0 0 0 0 1.9293 -1.8138 0.4068 C 0 0 0 0 0 0 3.1332 -2.4845 0.0986 C 0 0 0 0 0 0 4.1793 -1.8176 -0.5759 C 0 0 0 0 0 0 4.0309 -0.4676 -0.9510 C 0 0 0 0 0 0 2.8254 0.1804 -0.6340 C 0 0 0 0 0 0 2.4642 1.8289 -1.0167 S 0 0 0 0 0 0 0.8195 1.7205 -0.2751 C 0 0 0 0 0 0 -0.0868 2.6456 -0.1827 N 0 0 0 0 0 0 3.9283 10.5142 -0.7035 H 0 0 0 0 0 0 4.4724 11.4529 0.6803 H 0 0 0 0 0 0 4.9368 9.7614 0.5569 H 0 0 0 0 0 0 3.7091 8.1652 -0.6702 H 0 0 0 0 0 0 2.5406 6.0253 -1.0175 H 0 0 0 0 0 0 0.8518 9.3849 2.3384 H 0 0 0 0 0 0 -2.3624 3.9868 -0.4681 H 0 0 0 0 0 0 -3.3467 2.9750 0.5582 H 0 0 0 0 0 0 -2.4720 0.8872 1.4298 H 0 0 0 0 0 0 1.1593 -2.3695 0.9205 H 0 0 0 0 0 0 3.2536 -3.5213 0.3813 H 0 0 0 0 0 0 5.0941 -2.3457 -0.8061 H 0 0 0 0 0 0 4.8238 0.0513 -1.4700 H 0 0 0 0 0 0 0.1518 5.4171 0.5210 N 0 3 0 0 0 0 0.2028 4.5379 0.0066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 27 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03867614 > 13.752 > 0.00012831 > 1 > ZINC03867614-2263 $$$$ ZINC03867626 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -3.6094 -2.1586 -0.7448 C 0 0 0 0 0 0 -3.7756 -0.6466 -0.5709 C 0 0 0 0 0 0 -2.5223 -0.0961 -0.1814 O 0 0 0 0 0 0 -2.4449 1.2573 0.0832 C 0 0 0 0 0 0 -1.2323 1.8173 0.5496 C 0 0 0 0 0 0 -1.1923 3.2059 0.7896 C 0 0 0 0 0 0 -2.3359 3.9822 0.5368 C 0 0 0 0 0 0 -3.4885 3.3361 0.0643 C 0 0 0 0 0 0 -3.5444 2.0114 -0.1627 N 0 0 0 0 0 0 -0.0310 0.9645 0.8366 C 0 0 0 0 0 0 -0.1228 -0.0294 1.5515 O 0 0 0 0 0 0 1.1041 1.3836 0.2564 N 0 0 0 0 0 0 2.3932 0.8064 0.3470 C 0 0 0 0 0 0 3.3698 1.4006 -0.3336 N 0 0 0 0 0 0 4.5224 0.7162 -0.1249 N 0 0 0 0 0 0 5.8237 0.8647 -0.5630 C 0 0 0 0 0 0 6.5210 -0.1711 0.0184 C 0 0 0 0 0 0 5.6680 -0.9567 0.8105 N 0 0 0 0 0 0 4.4958 -0.3949 0.6948 C 0 0 0 0 0 0 2.8558 -0.6329 1.2841 S 0 0 0 0 0 0 7.9513 -0.5053 -0.1007 C 0 0 0 0 0 0 8.8049 0.2861 -0.9002 C 0 0 0 0 0 0 10.1745 -0.0263 -1.0197 C 0 0 0 0 0 0 10.7051 -1.1381 -0.3375 C 0 0 0 0 0 0 9.8639 -1.9347 0.4627 C 0 0 0 0 0 0 8.4952 -1.6180 0.5787 C 0 0 0 0 0 0 -2.8670 -2.3842 -1.5104 H 0 0 0 0 0 0 -3.2822 -2.6229 0.1858 H 0 0 0 0 0 0 -4.5500 -2.6235 -1.0402 H 0 0 0 0 0 0 -4.5319 -0.4436 0.1892 H 0 0 0 0 0 0 -4.1118 -0.2017 -1.5089 H 0 0 0 0 0 0 -0.2970 3.6759 1.1705 H 0 0 0 0 0 0 -2.3378 5.0482 0.7113 H 0 0 0 0 0 0 -4.3886 3.8974 -0.1387 H 0 0 0 0 0 0 1.0385 2.1908 -0.3398 H 0 0 0 0 0 0 6.1047 1.6707 -1.2249 H 0 0 0 0 0 0 8.4070 1.1393 -1.4263 H 0 0 0 0 0 0 10.8161 0.5877 -1.6349 H 0 0 0 0 0 0 11.7551 -1.3800 -0.4276 H 0 0 0 0 0 0 10.2637 -2.7893 0.9889 H 0 0 0 0 0 0 7.8536 -2.2317 1.1934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03867626 > -14.4702 > 0.000106808 > 1 > ZINC03867626-2264 $$$$ ZINC03867626 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.4884 -2.2161 -0.5914 C 0 0 0 0 0 0 -3.6923 -0.7009 -0.5080 C 0 0 0 0 0 0 -2.4541 -0.0944 -0.1499 O 0 0 0 0 0 0 -2.4200 1.2734 0.0408 C 0 0 0 0 0 0 -1.2287 1.8914 0.4896 C 0 0 0 0 0 0 -1.2313 3.2923 0.6530 C 0 0 0 0 0 0 -2.3919 4.0200 0.3424 C 0 0 0 0 0 0 -3.5207 3.3177 -0.1082 C 0 0 0 0 0 0 -3.5334 1.9813 -0.2627 N 0 0 0 0 0 0 -0.0128 1.0858 0.8350 C 0 0 0 0 0 0 -0.0756 0.1492 1.6258 O 0 0 0 0 0 0 1.1172 1.4684 0.2213 N 0 0 0 0 0 0 2.3941 0.8692 0.3369 C 0 0 0 0 0 0 3.3921 1.3976 -0.3922 N 0 0 0 0 0 0 4.4888 0.6590 -0.1217 N 0 0 0 0 0 0 5.7587 0.7888 -0.6101 C 0 0 0 0 0 0 6.4677 -0.2441 0.0122 C 0 0 0 0 0 0 4.4359 -0.3696 0.7302 C 0 0 0 0 0 0 2.8233 -0.5529 1.3710 S 0 0 0 0 0 0 7.8959 -0.5658 -0.1475 C 0 0 0 0 0 0 8.8323 0.4499 -0.4493 C 0 0 0 0 0 0 10.2004 0.1500 -0.5974 C 0 0 0 0 0 0 10.6513 -1.1734 -0.4469 C 0 0 0 0 0 0 9.7323 -2.1951 -0.1484 C 0 0 0 0 0 0 8.3649 -1.8925 0.0010 C 0 0 0 0 0 0 -2.7410 -2.4702 -1.3429 H 0 0 0 0 0 0 -3.1550 -2.6176 0.3657 H 0 0 0 0 0 0 -4.4179 -2.7187 -0.8595 H 0 0 0 0 0 0 -4.4565 -0.4729 0.2372 H 0 0 0 0 0 0 -4.0379 -0.3218 -1.4712 H 0 0 0 0 0 0 -0.3566 3.8097 1.0194 H 0 0 0 0 0 0 -2.4294 5.0938 0.4583 H 0 0 0 0 0 0 -4.4333 3.8407 -0.3536 H 0 0 0 0 0 0 1.0405 2.2359 -0.4267 H 0 0 0 0 0 0 6.0563 1.5489 -1.3240 H 0 0 0 0 0 0 8.5177 1.4774 -0.5609 H 0 0 0 0 0 0 10.9089 0.9349 -0.8251 H 0 0 0 0 0 0 11.7018 -1.4048 -0.5620 H 0 0 0 0 0 0 10.0812 -3.2130 -0.0387 H 0 0 0 0 0 0 7.6846 -2.7033 0.2153 H 0 0 0 0 0 0 5.6216 -0.9601 0.8522 N 0 3 0 0 0 0 5.8652 -1.7459 1.4417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 20 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 41 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03867626 > 11.1741 > 8.54919e-05 > 1 > ZINC03867626-2265 $$$$ ZINC03867646 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 2.2560 -2.8474 -0.0863 C 0 0 0 0 0 0 1.3085 -2.0241 0.5772 O 0 0 0 0 0 0 1.3910 -0.6612 0.3942 C 0 0 0 0 0 0 0.4404 0.1310 1.0675 C 0 0 0 0 0 0 0.4481 1.5331 0.9402 C 0 0 0 0 0 0 1.4162 2.1669 0.1333 C 0 0 0 0 0 0 2.3677 1.3818 -0.5486 C 0 0 0 0 0 0 2.3586 -0.0212 -0.4197 C 0 0 0 0 0 0 1.4314 3.6790 -0.0071 C 0 0 0 0 0 0 1.3300 4.3401 1.2830 N 0 0 0 0 0 0 1.1397 5.6542 1.4423 C 0 0 0 0 0 0 1.0602 6.4243 0.4870 O 0 0 0 0 0 0 1.0736 6.1724 2.8235 C 0 0 0 0 0 0 1.1517 7.5032 3.2242 C 0 0 0 0 0 0 1.0298 7.5696 4.6512 C 0 0 0 0 0 0 0.8667 6.3458 5.2115 C 0 0 0 0 0 0 0.8344 4.9892 4.1376 S 0 0 0 0 0 0 0.7513 6.4660 6.5917 N 0 0 0 0 0 0 0.8498 7.7988 6.8291 C 0 0 0 0 0 0 1.0267 8.5069 5.5935 N 0 0 0 0 0 0 1.1550 9.8920 5.5188 C 0 0 0 0 0 0 1.0999 10.5547 6.7663 C 0 0 0 0 0 0 0.9298 9.9021 7.9984 C 0 0 0 0 0 0 0.8017 8.5089 8.0459 C 0 0 0 0 0 0 2.0605 -3.8910 0.1601 H 0 0 0 0 0 0 2.1829 -2.7455 -1.1699 H 0 0 0 0 0 0 3.2743 -2.6190 0.2314 H 0 0 0 0 0 0 -0.3046 -0.3464 1.6872 H 0 0 0 0 0 0 -0.2976 2.1176 1.4599 H 0 0 0 0 0 0 3.1133 1.8518 -1.1735 H 0 0 0 0 0 0 3.1059 -0.5843 -0.9569 H 0 0 0 0 0 0 2.3451 4.0079 -0.5049 H 0 0 0 0 0 0 0.5971 3.9790 -0.6440 H 0 0 0 0 0 0 1.4181 3.7657 2.1067 H 0 0 0 0 0 0 1.2813 8.3815 2.6107 H 0 0 0 0 0 0 1.2845 10.3715 4.5597 H 0 0 0 0 0 0 1.1945 11.6297 6.7671 H 0 0 0 0 0 0 0.8964 10.4714 8.9147 H 0 0 0 0 0 0 0.6685 7.9725 8.9747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03867646 > 5.35614 > 9.77968e-05 > 1 > ZINC03867646-2266 $$$$ ZINC03867646 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 2.3840 -2.8022 -0.0150 C 0 0 0 0 0 0 1.3568 -2.0114 0.5656 O 0 0 0 0 0 0 1.4030 -0.6476 0.3804 C 0 0 0 0 0 0 0.3277 0.1009 0.8979 C 0 0 0 0 0 0 0.2896 1.5012 0.7586 C 0 0 0 0 0 0 1.3365 2.1758 0.0973 C 0 0 0 0 0 0 2.4156 1.4355 -0.4265 C 0 0 0 0 0 0 2.4510 0.0339 -0.2869 C 0 0 0 0 0 0 1.3033 3.6858 -0.0364 C 0 0 0 0 0 0 1.2386 4.3125 1.2746 N 0 0 0 0 0 0 1.0481 5.6220 1.4672 C 0 0 0 0 0 0 0.9360 6.4161 0.5396 O 0 0 0 0 0 0 1.0268 6.1277 2.8530 C 0 0 0 0 0 0 1.1716 7.4512 3.2501 C 0 0 0 0 0 0 1.0526 7.5199 4.6740 C 0 0 0 0 0 0 0.8252 6.3058 5.2663 C 0 0 0 0 0 0 0.7330 4.9615 4.1669 S 0 0 0 0 0 0 0.8958 7.8470 6.8032 C 0 0 0 0 0 0 1.0942 8.4617 5.6202 N 0 0 0 0 0 0 1.2879 9.8465 5.6021 C 0 0 0 0 0 0 1.2814 10.6106 6.7862 C 0 0 0 0 0 0 1.0730 9.9517 8.0175 C 0 0 0 0 0 0 0.8768 8.5534 8.0356 C 0 0 0 0 0 0 2.1861 -3.8547 0.1883 H 0 0 0 0 0 0 2.4200 -2.6775 -1.0982 H 0 0 0 0 0 0 3.3597 -2.5628 0.4097 H 0 0 0 0 0 0 -0.4795 -0.4125 1.4002 H 0 0 0 0 0 0 -0.5522 2.0520 1.1522 H 0 0 0 0 0 0 3.2246 1.9359 -0.9394 H 0 0 0 0 0 0 3.2942 -0.4971 -0.7018 H 0 0 0 0 0 0 2.1844 4.0450 -0.5712 H 0 0 0 0 0 0 0.4335 3.9692 -0.6327 H 0 0 0 0 0 0 1.3598 3.6957 2.0616 H 0 0 0 0 0 0 1.3393 8.3265 2.6378 H 0 0 0 0 0 0 1.4441 10.3192 4.6414 H 0 0 0 0 0 0 1.4331 11.6822 6.7512 H 0 0 0 0 0 0 1.0637 10.5179 8.9393 H 0 0 0 0 0 0 0.7159 8.0431 8.9752 H 0 0 0 0 0 0 0.7261 6.5114 6.6155 N 0 3 0 0 0 0 0.5570 5.8066 7.3220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 39 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03867646 > 38.4963 > 0.000107575 > 1 > ZINC03867646-2267 $$$$ ZINC03867937 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -4.4933 6.7223 5.0226 C 0 0 0 0 0 0 -4.5230 6.5159 3.5224 C 0 0 0 0 0 0 -3.7224 7.3205 2.6817 C 0 0 0 0 0 0 -3.7373 7.1371 1.2814 C 0 0 0 0 0 0 -4.5513 6.1446 0.6901 C 0 0 0 0 0 0 -5.3409 5.3543 1.5634 C 0 0 0 0 0 0 -5.3427 5.5177 2.9573 C 0 0 0 0 0 0 -6.0616 4.4397 0.8250 O 0 0 0 0 0 0 -5.7395 4.6541 -0.4880 C 0 0 0 0 0 0 -4.8174 5.6651 -0.6394 C 0 0 0 0 0 0 -4.2273 6.1699 -1.9321 C 0 0 0 0 0 0 -2.7132 5.9357 -2.0160 C 0 0 0 0 0 0 -2.0345 6.6771 -2.7210 O 0 0 0 0 0 0 -2.2255 4.9078 -1.3063 N 0 0 0 0 0 0 -0.8900 4.4766 -1.1903 C 0 0 0 0 0 0 -0.6282 3.4421 -0.3928 N 0 0 0 0 0 0 0.7370 3.1134 -0.3608 C 0 0 0 0 0 0 1.4848 3.9380 -1.1683 C 0 0 0 0 0 0 0.5307 5.1433 -1.9869 S 0 0 0 0 0 0 1.2268 2.0012 0.4678 C 0 0 0 0 0 0 0.3522 1.2350 1.2650 C 0 0 0 0 0 0 0.8777 0.1866 2.0361 C 0 0 0 0 0 0 2.2590 -0.0596 1.9831 C 0 0 0 0 0 0 3.0538 0.7554 1.1606 C 0 0 0 0 0 0 2.5558 1.7620 0.4194 N 0 0 0 0 0 0 -3.6561 6.1786 5.4610 H 0 0 0 0 0 0 -4.3808 7.7795 5.2653 H 0 0 0 0 0 0 -5.4140 6.3684 5.4872 H 0 0 0 0 0 0 -3.0885 8.0855 3.1100 H 0 0 0 0 0 0 -3.1181 7.7595 0.6524 H 0 0 0 0 0 0 -5.9646 4.8826 3.5689 H 0 0 0 0 0 0 -6.2462 4.0072 -1.1916 H 0 0 0 0 0 0 -4.4168 7.2389 -2.0389 H 0 0 0 0 0 0 -4.6949 5.6887 -2.7915 H 0 0 0 0 0 0 -2.9004 4.4054 -0.7525 H 0 0 0 0 0 0 2.5529 3.8863 -1.3127 H 0 0 0 0 0 0 -0.7056 1.4526 1.2831 H 0 0 0 0 0 0 0.2326 -0.4176 2.6571 H 0 0 0 0 0 0 2.7041 -0.8563 2.5605 H 0 0 0 0 0 0 4.1198 0.5942 1.0962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 M END > ZINC03867937 > -54.1593 > 6.2913e-05 > 1 > ZINC03867937-2268 $$$$ ZINC03867938 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.6709 6.6385 5.7561 C 0 0 0 0 0 0 -5.3693 5.8238 4.8260 O 0 0 0 0 0 0 -5.0773 5.9673 3.4890 C 0 0 0 0 0 0 -4.1235 6.8824 2.9705 C 0 0 0 0 0 0 -3.8804 6.9678 1.5814 C 0 0 0 0 0 0 -4.5799 6.1441 0.6720 C 0 0 0 0 0 0 -5.5257 5.2423 1.2194 C 0 0 0 0 0 0 -5.7828 5.1411 2.5943 C 0 0 0 0 0 0 -6.1086 4.5187 0.2000 O 0 0 0 0 0 0 -5.5466 4.9611 -0.9669 C 0 0 0 0 0 0 -4.6004 5.9375 -0.7509 C 0 0 0 0 0 0 -3.7756 6.6484 -1.7937 C 0 0 0 0 0 0 -2.2722 6.4230 -1.5922 C 0 0 0 0 0 0 -1.4883 7.3193 -1.8913 O 0 0 0 0 0 0 -1.9107 5.2312 -1.0955 N 0 0 0 0 0 0 -0.6169 4.7623 -0.7966 C 0 0 0 0 0 0 -0.4946 3.5504 -0.2573 N 0 0 0 0 0 0 0.8421 3.2018 -0.0033 C 0 0 0 0 0 0 1.7143 4.1968 -0.3781 C 0 0 0 0 0 0 0.9150 5.5909 -1.0496 S 0 0 0 0 0 0 1.1832 1.9032 0.5972 C 0 0 0 0 0 0 0.1874 0.9698 0.9501 C 0 0 0 0 0 0 0.5734 -0.2526 1.5219 C 0 0 0 0 0 0 1.9413 -0.4993 1.7203 C 0 0 0 0 0 0 2.8628 0.4892 1.3382 C 0 0 0 0 0 0 2.4988 1.6630 0.7901 N 0 0 0 0 0 0 -3.5965 6.4536 5.7195 H 0 0 0 0 0 0 -4.8627 7.6978 5.5804 H 0 0 0 0 0 0 -5.0111 6.4052 6.7649 H 0 0 0 0 0 0 -3.5603 7.5341 3.6220 H 0 0 0 0 0 0 -3.1492 7.6690 1.2070 H 0 0 0 0 0 0 -6.5132 4.4367 2.9592 H 0 0 0 0 0 0 -5.9227 4.4833 -1.8618 H 0 0 0 0 0 0 -3.9731 7.7209 -1.7618 H 0 0 0 0 0 0 -4.0401 6.3173 -2.7983 H 0 0 0 0 0 0 -2.6675 4.6077 -0.8659 H 0 0 0 0 0 0 2.7890 4.1667 -0.2852 H 0 0 0 0 0 0 -0.8564 1.1925 0.7847 H 0 0 0 0 0 0 -0.1667 -0.9873 1.8033 H 0 0 0 0 0 0 2.2810 -1.4266 2.1572 H 0 0 0 0 0 0 3.9224 0.3327 1.4769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC03867938 > -58.3377 > 0.000105028 > 1 > ZINC03867938-2269 $$$$ ZINC03867945 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.8836 1.9967 -1.0261 C 0 0 0 0 0 0 -0.1179 1.2440 0.0632 C 0 0 0 0 0 0 -0.5286 1.7472 1.3263 O 0 0 0 0 0 0 0.0338 1.2084 2.4608 C 0 0 0 0 0 0 1.0097 0.1768 2.4591 C 0 0 0 0 0 0 1.5369 -0.3209 3.6704 C 0 0 0 0 0 0 1.1022 0.1992 4.9052 C 0 0 0 0 0 0 0.1233 1.2330 4.8911 C 0 0 0 0 0 0 -0.4074 1.7352 3.6908 C 0 0 0 0 0 0 -0.0780 1.5116 6.2317 N 0 0 0 0 0 0 -0.6971 2.1836 6.6535 H 0 0 0 0 0 0 0.7239 0.6968 6.9315 C 0 0 0 0 0 0 1.4715 -0.1269 6.1990 N 0 0 0 0 0 0 0.7342 0.7753 8.6817 S 0 0 0 0 0 0 1.8727 -0.6038 9.0118 C 0 0 0 0 0 0 2.0619 -0.7665 10.4788 C 0 0 0 0 0 0 1.7201 -1.8167 11.2271 N 0 0 0 0 0 0 2.0913 -1.4937 12.5126 N 0 0 0 0 0 0 2.6291 -0.2700 12.4501 C 0 0 0 0 0 0 2.6443 0.2356 11.1872 O 0 0 0 0 0 0 3.1794 0.5368 13.5396 C 0 0 0 0 0 0 3.6952 1.8305 13.2962 C 0 0 0 0 0 0 4.2235 2.5981 14.3535 C 0 0 0 0 0 0 4.2403 2.0782 15.6619 C 0 0 0 0 0 0 3.7285 0.7908 15.9132 C 0 0 0 0 0 0 3.2004 0.0239 14.8558 C 0 0 0 0 0 0 -1.9588 1.8571 -0.9132 H 0 0 0 0 0 0 -0.6777 3.0661 -0.9783 H 0 0 0 0 0 0 -0.6010 1.6438 -2.0178 H 0 0 0 0 0 0 -0.3316 0.1764 -0.0092 H 0 0 0 0 0 0 0.9545 1.3901 -0.0746 H 0 0 0 0 0 0 1.3721 -0.2519 1.5368 H 0 0 0 0 0 0 2.2777 -1.1048 3.6638 H 0 0 0 0 0 0 -1.1489 2.5187 3.6953 H 0 0 0 0 0 0 1.4724 -1.5277 8.5934 H 0 0 0 0 0 0 2.8402 -0.4144 8.5470 H 0 0 0 0 0 0 3.6869 2.2404 12.2966 H 0 0 0 0 0 0 4.6157 3.5862 14.1600 H 0 0 0 0 0 0 4.6453 2.6666 16.4729 H 0 0 0 0 0 0 3.7403 0.3901 16.9168 H 0 0 0 0 0 0 2.8086 -0.9640 15.0546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03867945 > -24.6814 > 0.000134346 > 1 > ZINC03867945-2270 $$$$ ZINC03867945 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.2237 1.3166 2.3606 C 0 0 0 0 0 0 -1.6942 1.3293 2.3546 C 0 0 0 0 0 0 -1.2385 0.8812 3.6246 O 0 0 0 0 0 0 0.1148 0.8084 3.8605 C 0 0 0 0 0 0 1.1096 1.1527 2.9077 C 0 0 0 0 0 0 2.4883 1.0604 3.2024 C 0 0 0 0 0 0 2.8258 0.6132 4.4756 C 0 0 0 0 0 0 1.8447 0.2688 5.4255 C 0 0 0 0 0 0 0.4863 0.3580 5.1450 C 0 0 0 0 0 0 2.5280 -0.1280 6.5717 N 0 0 0 0 0 0 2.1085 -0.4213 7.4595 H 0 0 0 0 0 0 3.8687 -0.0459 6.3578 C 0 0 0 0 0 0 5.1862 -0.4033 7.4822 S 0 0 0 0 0 0 4.6237 -1.5822 8.7564 C 0 0 0 0 0 0 3.4682 -1.0136 9.5043 C 0 0 0 0 0 0 2.1842 -1.1069 9.1557 N 0 0 0 0 0 0 1.5049 -0.3033 10.0342 N 0 0 0 0 0 0 2.4178 0.1894 10.8850 C 0 0 0 0 0 0 3.6835 -0.2040 10.5694 O 0 0 0 0 0 0 2.2152 1.0855 12.0224 C 0 0 0 0 0 0 3.3119 1.5507 12.7843 C 0 0 0 0 0 0 3.1041 2.4148 13.8778 C 0 0 0 0 0 0 1.7994 2.8194 14.2183 C 0 0 0 0 0 0 0.7018 2.3595 13.4664 C 0 0 0 0 0 0 0.9093 1.4957 12.3728 C 0 0 0 0 0 0 -3.6072 0.3129 2.5458 H 0 0 0 0 0 0 -3.6187 1.9736 3.1359 H 0 0 0 0 0 0 -3.6220 1.6540 1.4033 H 0 0 0 0 0 0 -1.3270 0.6738 1.5633 H 0 0 0 0 0 0 -1.3386 2.3416 2.1559 H 0 0 0 0 0 0 0.8297 1.4989 1.9220 H 0 0 0 0 0 0 3.2245 1.3311 2.4576 H 0 0 0 0 0 0 -0.2801 0.1001 5.8635 H 0 0 0 0 0 0 4.3308 -2.5250 8.2935 H 0 0 0 0 0 0 5.4374 -1.7921 9.4512 H 0 0 0 0 0 0 4.3192 1.2476 12.5382 H 0 0 0 0 0 0 3.9452 2.7665 14.4587 H 0 0 0 0 0 0 1.6400 3.4805 15.0590 H 0 0 0 0 0 0 -0.2999 2.6677 13.7311 H 0 0 0 0 0 0 0.0591 1.1452 11.8048 H 0 0 0 0 0 0 4.0598 0.4101 5.0912 N 0 3 0 0 0 0 4.9765 0.5711 4.6931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03867945 > 2.77046 > 0.000106505 > 1 > ZINC03867945-2271 $$$$ ZINC03868019 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 4.5922 4.2460 -1.0359 C 0 0 0 0 0 0 3.4781 3.5065 -0.5586 O 0 0 0 0 0 0 2.3402 4.1908 -0.1808 C 0 0 0 0 0 0 2.1381 5.5636 -0.4775 C 0 0 0 0 0 0 0.9479 6.2180 -0.1032 C 0 0 0 0 0 0 0.7594 7.5831 -0.4047 C 0 0 0 0 0 0 -0.4317 8.2326 -0.0256 C 0 0 0 0 0 0 -1.4372 7.5202 0.6562 C 0 0 0 0 0 0 -1.2537 6.1569 0.9586 C 0 0 0 0 0 0 -0.0634 5.5030 0.5785 C 0 0 0 0 0 0 0.1272 4.1410 0.8761 C 0 0 0 0 0 0 1.3179 3.4780 0.4997 C 0 0 0 0 0 0 1.4838 2.0280 0.8574 C 0 0 0 0 0 0 2.4749 1.6298 1.4667 O 0 0 0 0 0 0 0.4657 1.2535 0.4569 N 0 0 0 0 0 0 0.3046 -0.1336 0.6405 C 0 0 0 0 0 0 -0.7977 -0.7094 0.1617 N 0 0 0 0 0 0 -0.8399 -2.0916 0.4103 C 0 0 0 0 0 0 0.2705 -2.5260 1.0953 C 0 0 0 0 0 0 1.3989 -1.2484 1.4518 S 0 0 0 0 0 0 -1.9770 -2.9071 -0.0433 C 0 0 0 0 0 0 -3.0585 -2.3382 -0.7463 C 0 0 0 0 0 0 -4.1152 -3.1672 -1.1544 C 0 0 0 0 0 0 -4.0539 -4.5354 -0.8452 C 0 0 0 0 0 0 -2.9370 -5.0140 -0.1411 C 0 0 0 0 0 0 -1.9211 -4.2242 0.2525 N 0 0 0 0 0 0 5.4374 3.5713 -1.1716 H 0 0 0 0 0 0 4.3802 4.7056 -2.0018 H 0 0 0 0 0 0 4.8965 5.0157 -0.3252 H 0 0 0 0 0 0 2.8866 6.1355 -1.0030 H 0 0 0 0 0 0 1.5258 8.1388 -0.9253 H 0 0 0 0 0 0 -0.5728 9.2786 -0.2565 H 0 0 0 0 0 0 -2.3494 8.0201 0.9484 H 0 0 0 0 0 0 -2.0300 5.6192 1.4834 H 0 0 0 0 0 0 -0.6403 3.6037 1.4146 H 0 0 0 0 0 0 -0.2663 1.7143 -0.0552 H 0 0 0 0 0 0 0.4700 -3.5411 1.4025 H 0 0 0 0 0 0 -3.0735 -1.2814 -0.9683 H 0 0 0 0 0 0 -4.9574 -2.7607 -1.6950 H 0 0 0 0 0 0 -4.8455 -5.2079 -1.1406 H 0 0 0 0 0 0 -2.8573 -6.0606 0.1131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC03868019 > -34.2577 > 9.22444e-05 > 1 > ZINC03868019-2272 $$$$ ZINC03868023 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 5.1786 2.0528 -2.9421 C 0 0 0 0 0 0 6.5665 1.9013 -2.7930 C 0 0 0 0 0 0 7.0677 1.5185 -1.5381 C 0 0 0 0 0 0 6.2820 1.2894 -0.4700 N 0 0 0 0 0 0 4.9459 1.4344 -0.6102 C 0 0 0 0 0 0 4.3538 1.8153 -1.8315 C 0 0 0 0 0 0 4.1354 1.1715 0.5888 C 0 0 0 0 0 0 4.5904 0.7959 1.8310 C 0 0 0 0 0 0 3.3108 0.5807 2.9925 S 0 0 0 0 0 0 2.1671 1.0175 1.7279 C 0 0 0 0 0 0 2.7363 1.2925 0.5550 N 0 0 0 0 0 0 0.7651 1.1021 1.8279 N 0 0 0 0 0 0 -0.0129 0.8727 2.8947 C 0 0 0 0 0 0 0.4010 0.5370 4.0025 O 0 0 0 0 0 0 -1.5168 1.0524 2.6768 C 0 0 0 0 0 0 -1.7642 1.4408 1.3258 O 0 0 0 0 0 0 -3.0690 1.6514 0.9382 C 0 0 0 0 0 0 -4.1925 1.5053 1.8017 C 0 0 0 0 0 0 -5.5037 1.7389 1.3312 C 0 0 0 0 0 0 -5.6742 2.1194 -0.0096 C 0 0 0 0 0 0 -4.5858 2.2641 -0.8578 C 0 0 0 0 0 0 -3.2750 2.0354 -0.4063 C 0 0 0 0 0 0 -5.0116 2.6753 -2.2404 C 0 0 0 0 0 0 -6.5229 2.9725 -2.0869 C 0 0 0 0 0 0 -6.9698 2.4148 -0.7138 C 0 0 0 0 0 0 4.7540 2.3459 -3.8911 H 0 0 0 0 0 0 7.2366 2.0742 -3.6219 H 0 0 0 0 0 0 8.1298 1.3927 -1.3881 H 0 0 0 0 0 0 3.2820 1.9226 -1.9111 H 0 0 0 0 0 0 5.6212 0.6378 2.1082 H 0 0 0 0 0 0 0.2692 1.3703 0.9914 H 0 0 0 0 0 0 -2.0149 0.1088 2.9045 H 0 0 0 0 0 0 -1.8787 1.8135 3.3697 H 0 0 0 0 0 0 -4.0776 1.2138 2.8341 H 0 0 0 0 0 0 -6.3540 1.6272 1.9879 H 0 0 0 0 0 0 -2.4365 2.1512 -1.0769 H 0 0 0 0 0 0 -4.4528 3.5449 -2.5881 H 0 0 0 0 0 0 -4.8381 1.8492 -2.9308 H 0 0 0 0 0 0 -6.6572 4.0549 -2.0743 H 0 0 0 0 0 0 -7.1179 2.5881 -2.9156 H 0 0 0 0 0 0 -7.5369 1.4902 -0.8269 H 0 0 0 0 0 0 -7.5743 3.1297 -0.1544 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03868023 > -40.2059 > 0.000131419 > 1 > ZINC03868023-2273 $$$$ ZINC03868024 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 4.1346 -2.2479 -0.0620 C 0 0 0 0 0 0 3.8699 -0.7705 -0.0438 C 0 0 0 0 0 0 2.5854 -0.1297 -0.0211 C 0 0 0 0 0 0 1.2308 -0.5321 -0.0081 C 0 0 0 0 0 0 0.1777 0.4084 0.0146 C 0 0 0 0 0 0 0.4802 1.7957 0.0248 C 0 0 0 0 0 0 1.8210 2.2270 0.0122 C 0 0 0 0 0 0 2.8374 1.2609 -0.0103 C 0 0 0 0 0 0 4.1955 1.4793 -0.0252 O 0 0 0 0 0 0 4.8099 0.2442 -0.0454 C 0 0 0 0 0 0 6.2920 0.2190 -0.0643 C 0 0 0 0 0 0 6.9079 -0.8455 -0.0828 O 0 0 0 0 0 0 6.8624 1.4296 -0.0593 N 0 0 0 0 0 0 8.2315 1.7544 -0.0733 C 0 0 0 0 0 0 8.5773 3.0412 -0.0647 N 0 0 0 0 0 0 9.9694 3.2295 -0.0804 C 0 0 0 0 0 0 10.6505 2.0350 -0.1010 C 0 0 0 0 0 0 9.5992 0.6469 -0.1017 S 0 0 0 0 0 0 10.5499 4.5811 -0.0741 C 0 0 0 0 0 0 9.7372 5.7327 -0.0523 C 0 0 0 0 0 0 10.3487 6.9961 -0.0472 C 0 0 0 0 0 0 11.7510 7.0640 -0.0642 C 0 0 0 0 0 0 12.4798 5.8637 -0.0855 C 0 0 0 0 0 0 11.8991 4.6498 -0.0904 N 0 0 0 0 0 0 -1.0997 -0.1039 0.0256 O 0 0 0 0 0 0 -2.1899 0.8059 0.0485 C 0 0 0 0 0 0 4.6961 -2.5371 -0.9510 H 0 0 0 0 0 0 4.7183 -2.5548 0.8066 H 0 0 0 0 0 0 3.2097 -2.8247 -0.0561 H 0 0 0 0 0 0 0.9946 -1.5844 -0.0157 H 0 0 0 0 0 0 -0.2979 2.5441 0.0421 H 0 0 0 0 0 0 2.0690 3.2766 0.0197 H 0 0 0 0 0 0 6.2134 2.2000 -0.0434 H 0 0 0 0 0 0 11.7231 1.9165 -0.1157 H 0 0 0 0 0 0 8.6609 5.6444 -0.0396 H 0 0 0 0 0 0 9.7527 7.8969 -0.0307 H 0 0 0 0 0 0 12.2615 8.0156 -0.0611 H 0 0 0 0 0 0 13.5597 5.8790 -0.0990 H 0 0 0 0 0 0 -2.1945 1.4448 -0.8356 H 0 0 0 0 0 0 -3.1250 0.2459 0.0546 H 0 0 0 0 0 0 -2.1721 1.4269 0.9451 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03868024 > -51.8421 > 9.51443e-05 > 1 > ZINC03868024-2274 $$$$ ZINC03868054 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -2.7567 7.9045 0.1125 C 0 0 0 0 0 0 -2.2654 9.0470 0.7763 C 0 0 0 0 0 0 -0.8759 9.2247 0.9420 C 0 0 0 0 0 0 0.0148 8.2581 0.4438 C 0 0 0 0 0 0 -0.4735 7.1088 -0.2209 C 0 0 0 0 0 0 -1.8635 6.9344 -0.3878 C 0 0 0 0 0 0 0.4484 6.1602 -0.7064 C 0 0 0 0 0 0 1.8340 6.3565 -0.5077 C 0 0 0 0 0 0 2.2675 7.5326 0.1615 C 0 0 0 0 0 0 3.5644 7.8265 0.3998 N 0 0 0 0 0 0 4.4920 6.9173 1.0712 C 0 0 0 0 0 0 5.8273 6.8431 0.3128 C 0 0 0 0 0 0 6.3468 8.1598 0.1699 O 0 0 0 0 0 0 5.4906 9.0017 -0.5929 C 0 0 0 0 0 0 4.1403 9.1412 0.1304 C 0 0 0 0 0 0 2.7874 5.3893 -1.0741 C 0 0 0 0 0 0 2.8412 4.0587 -0.8534 C 0 0 0 0 0 0 2.0911 3.1780 0.0456 C 0 0 0 0 0 0 1.1012 3.4192 1.0180 C 0 0 0 0 0 0 0.5769 2.3147 1.7265 C 0 0 0 0 0 0 1.0468 1.0030 1.4732 C 0 0 0 0 0 0 2.0574 0.7742 0.5125 C 0 0 0 0 0 0 2.5572 1.8902 -0.1792 C 0 0 0 0 0 0 3.5677 1.9429 -1.1419 N 0 0 0 0 0 0 3.7948 3.1976 -1.5510 C 0 0 0 0 0 0 4.6630 3.5351 -2.3483 O 0 0 0 0 0 0 -0.6458 2.5777 2.9117 Cl 0 0 0 0 0 0 -3.8253 7.7754 -0.0110 H 0 0 0 0 0 0 -2.9575 9.7870 1.1580 H 0 0 0 0 0 0 -0.5262 10.1094 1.4544 H 0 0 0 0 0 0 -2.2584 6.0645 -0.8938 H 0 0 0 0 0 0 0.0989 5.2863 -1.2360 H 0 0 0 0 0 0 4.6692 7.2900 2.0809 H 0 0 0 0 0 0 4.0634 5.9220 1.1878 H 0 0 0 0 0 0 5.7043 6.3737 -0.6650 H 0 0 0 0 0 0 6.5432 6.2361 0.8679 H 0 0 0 0 0 0 5.3589 8.5941 -1.5970 H 0 0 0 0 0 0 5.9608 9.9791 -0.7063 H 0 0 0 0 0 0 3.4596 9.7397 -0.4771 H 0 0 0 0 0 0 4.2767 9.6706 1.0741 H 0 0 0 0 0 0 3.4692 5.8002 -1.8087 H 0 0 0 0 0 0 0.7461 4.4106 1.2456 H 0 0 0 0 0 0 0.6349 0.1716 2.0278 H 0 0 0 0 0 0 2.4301 -0.2234 0.3269 H 0 0 0 0 0 0 4.0865 1.1378 -1.4604 H 0 0 0 0 0 0 1.3436 8.4182 0.5966 N 0 3 0 0 0 0 1.6618 9.2494 1.0916 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 46 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03868054 > 38.349 > 6.15007e-05 > 1 > ZINC03868054-2275 $$$$ ZINC03868055 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -2.2481 2.8900 -0.9364 C 0 0 0 0 0 0 -1.3891 3.8078 -0.2984 C 0 0 0 0 0 0 -0.1043 3.4010 0.1184 C 0 0 0 0 0 0 0.3139 2.0773 -0.1049 C 0 0 0 0 0 0 -0.5430 1.1537 -0.7461 C 0 0 0 0 0 0 -1.8275 1.5628 -1.1616 C 0 0 0 0 0 0 -0.0896 -0.1635 -0.9570 C 0 0 0 0 0 0 1.1989 -0.5518 -0.5194 C 0 0 0 0 0 0 2.0043 0.4183 0.1366 C 0 0 0 0 0 0 3.2317 0.1514 0.6308 N 0 0 0 0 0 0 3.4676 -0.8825 1.6366 C 0 0 0 0 0 0 4.7666 -1.6470 1.3367 C 0 0 0 0 0 0 5.8376 -0.7166 1.2322 O 0 0 0 0 0 0 5.6522 0.2122 0.1705 C 0 0 0 0 0 0 4.3775 1.0332 0.4286 C 0 0 0 0 0 0 1.7031 -1.9188 -0.7842 C 0 0 0 0 0 0 1.1038 -3.1110 -0.5620 C 0 0 0 0 0 0 1.6290 -4.4339 -0.8818 C 0 0 0 0 0 0 2.8246 -4.8425 -1.5006 C 0 0 0 0 0 0 3.0460 -6.2293 -1.6631 C 0 0 0 0 0 0 2.0885 -7.1724 -1.2135 C 0 0 0 0 0 0 0.8921 -6.7468 -0.5922 C 0 0 0 0 0 0 0.6996 -5.3632 -0.4440 C 0 0 0 0 0 0 -0.3713 -4.6771 0.1321 N 0 0 0 0 0 0 -0.1850 -3.3503 0.0977 C 0 0 0 0 0 0 -0.9705 -2.5257 0.5548 O 0 0 0 0 0 0 4.4984 -6.7731 -2.4139 Cl 0 0 0 0 0 0 -3.2348 3.2079 -1.2504 H 0 0 0 0 0 0 -1.7196 4.8243 -0.1273 H 0 0 0 0 0 0 0.5326 4.1230 0.6082 H 0 0 0 0 0 0 -2.4991 0.8680 -1.6461 H 0 0 0 0 0 0 -0.7306 -0.8759 -1.4533 H 0 0 0 0 0 0 3.5438 -0.4030 2.6134 H 0 0 0 0 0 0 2.6264 -1.5730 1.7025 H 0 0 0 0 0 0 4.6793 -2.2299 0.4182 H 0 0 0 0 0 0 4.9839 -2.3513 2.1405 H 0 0 0 0 0 0 5.5935 -0.3145 -0.7837 H 0 0 0 0 0 0 6.5204 0.8700 0.1168 H 0 0 0 0 0 0 4.1956 1.7055 -0.4113 H 0 0 0 0 0 0 4.5090 1.6556 1.3146 H 0 0 0 0 0 0 2.6631 -1.9461 -1.2790 H 0 0 0 0 0 0 3.5578 -4.1303 -1.8477 H 0 0 0 0 0 0 2.2779 -8.2281 -1.3477 H 0 0 0 0 0 0 0.1612 -7.4643 -0.2470 H 0 0 0 0 0 0 -1.1766 -5.1324 0.5350 H 0 0 0 0 0 0 1.5355 1.6760 0.2959 N 0 3 0 0 0 0 2.1165 2.3572 0.7799 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 46 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03868055 > 37.3711 > 7.2645e-05 > 1 > ZINC03868055-2276 $$$$ ZINC03868056 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 7.2913 0.3509 -0.0420 C 0 0 0 0 0 0 8.0457 -0.6449 0.6109 C 0 0 0 0 0 0 7.5031 -1.9336 0.7972 C 0 0 0 0 0 0 6.2089 -2.2196 0.3292 C 0 0 0 0 0 0 5.4466 -1.2226 -0.3237 C 0 0 0 0 0 0 5.9920 0.0650 -0.5107 C 0 0 0 0 0 0 4.1526 -1.5445 -0.7794 C 0 0 0 0 0 0 3.6323 -2.8413 -0.5668 C 0 0 0 0 0 0 4.4449 -3.8046 0.0893 C 0 0 0 0 0 0 4.0541 -5.0738 0.3375 N 0 0 0 0 0 0 2.8111 -5.4213 1.0248 C 0 0 0 0 0 0 2.0656 -6.5361 0.2729 C 0 0 0 0 0 0 2.9411 -7.6462 0.1144 O 0 0 0 0 0 0 4.0883 -7.3264 -0.6636 C 0 0 0 0 0 0 4.8975 -6.2315 0.0525 C 0 0 0 0 0 0 2.3099 -3.1832 -1.1126 C 0 0 0 0 0 0 1.1331 -2.5684 -0.8706 C 0 0 0 0 0 0 0.7555 -1.4841 0.0402 C 0 0 0 0 0 0 1.4711 -0.7508 1.0078 C 0 0 0 0 0 0 0.7789 0.2464 1.7334 C 0 0 0 0 0 0 -0.5966 0.4915 1.5013 C 0 0 0 0 0 0 -1.3079 -0.2646 0.5436 C 0 0 0 0 0 0 -0.5973 -1.2481 -0.1649 C 0 0 0 0 0 0 -1.0677 -2.1464 -1.1273 N 0 0 0 0 0 0 -0.0974 -2.9646 -1.5534 C 0 0 0 0 0 0 -0.2468 -3.8820 -2.3532 O 0 0 0 0 0 0 -1.4100 1.7133 2.4040 Cl 0 0 0 0 0 0 7.7159 1.3376 -0.1831 H 0 0 0 0 0 0 9.0425 -0.4181 0.9675 H 0 0 0 0 0 0 8.1033 -2.6786 1.2994 H 0 0 0 0 0 0 5.4288 0.8405 -1.0110 H 0 0 0 0 0 0 3.5609 -0.8063 -1.3002 H 0 0 0 0 0 0 3.0580 -5.7653 2.0300 H 0 0 0 0 0 0 2.1675 -4.5511 1.1533 H 0 0 0 0 0 0 1.7080 -6.1909 -0.6990 H 0 0 0 0 0 0 1.1888 -6.8520 0.8391 H 0 0 0 0 0 0 3.7882 -7.0042 -1.6624 H 0 0 0 0 0 0 4.6954 -8.2236 -0.7886 H 0 0 0 0 0 0 5.7486 -5.9421 -0.5658 H 0 0 0 0 0 0 5.2994 -6.6188 0.9895 H 0 0 0 0 0 0 2.3153 -3.9749 -1.8519 H 0 0 0 0 0 0 2.5116 -0.9376 1.2179 H 0 0 0 0 0 0 1.2981 0.8279 2.4822 H 0 0 0 0 0 0 -2.3609 -0.0901 0.3748 H 0 0 0 0 0 0 -2.0285 -2.1955 -1.4330 H 0 0 0 0 0 0 5.6828 -3.4481 0.4990 N 0 3 0 0 0 0 6.2523 -4.1394 0.9837 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 46 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03868056 > 42.9629 > 0.000126886 > 1 > ZINC03868056-2277 $$$$ ZINC03868057 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 3.7164 11.7846 0.0763 C 0 0 0 0 0 0 2.7922 12.7637 -0.3411 C 0 0 0 0 0 0 1.4247 12.4392 -0.4612 C 0 0 0 0 0 0 0.9892 11.1359 -0.1635 C 0 0 0 0 0 0 1.9119 10.1509 0.2576 C 0 0 0 0 0 0 3.2789 10.4778 0.3764 C 0 0 0 0 0 0 1.4398 8.8562 0.5510 C 0 0 0 0 0 0 0.0651 8.5510 0.4114 C 0 0 0 0 0 0 -0.8077 9.5795 -0.0358 C 0 0 0 0 0 0 -2.1281 9.3927 -0.2448 N 0 0 0 0 0 0 -2.6452 8.3933 -1.1774 C 0 0 0 0 0 0 -3.8784 7.6890 -0.5901 C 0 0 0 0 0 0 -4.8449 8.6693 -0.2311 O 0 0 0 0 0 0 -4.3690 9.5679 0.7642 C 0 0 0 0 0 0 -3.1466 10.3282 0.2227 C 0 0 0 0 0 0 -0.4454 7.2081 0.7703 C 0 0 0 0 0 0 0.0103 5.9924 0.3908 C 0 0 0 0 0 0 -0.4993 4.6897 0.8059 C 0 0 0 0 0 0 -1.5320 4.3256 1.6902 C 0 0 0 0 0 0 -1.7858 2.9467 1.8772 C 0 0 0 0 0 0 -1.0227 1.9680 1.1927 C 0 0 0 0 0 0 0.0098 2.3514 0.3070 C 0 0 0 0 0 0 0.2418 3.7270 0.1396 C 0 0 0 0 0 0 1.1819 4.3742 -0.6672 N 0 0 0 0 0 0 1.0870 5.7069 -0.5644 C 0 0 0 0 0 0 1.7868 6.5037 -1.1821 O 0 0 0 0 0 0 -1.3576 0.2959 1.4409 Cl 0 0 0 0 0 0 4.7657 12.0394 0.1625 H 0 0 0 0 0 0 3.1358 13.7641 -0.5716 H 0 0 0 0 0 0 0.7382 13.2070 -0.7868 H 0 0 0 0 0 0 3.9997 9.7353 0.6890 H 0 0 0 0 0 0 2.1320 8.0968 0.8809 H 0 0 0 0 0 0 -2.9198 8.8963 -2.1056 H 0 0 0 0 0 0 -1.8802 7.6633 -1.4431 H 0 0 0 0 0 0 -3.6116 7.0837 0.2780 H 0 0 0 0 0 0 -4.3133 7.0131 -1.3271 H 0 0 0 0 0 0 -4.1190 9.0211 1.6752 H 0 0 0 0 0 0 -5.1646 10.2676 1.0224 H 0 0 0 0 0 0 -2.7396 10.9748 1.0016 H 0 0 0 0 0 0 -3.4456 10.9725 -0.6050 H 0 0 0 0 0 0 -1.2587 7.2198 1.4813 H 0 0 0 0 0 0 -2.1155 5.0656 2.2173 H 0 0 0 0 0 0 -2.5698 2.6297 2.5505 H 0 0 0 0 0 0 0.5916 1.6065 -0.2166 H 0 0 0 0 0 0 1.8395 3.8907 -1.2608 H 0 0 0 0 0 0 -0.3128 10.8128 -0.2827 N 0 3 0 0 0 0 -0.9459 11.5365 -0.6164 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 46 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03868057 > 41.3385 > 7.02306e-05 > 1 > ZINC03868057-2278 $$$$ ZINC03868356 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.0165 1.0763 -0.0866 C 0 0 0 0 0 0 -0.7305 1.5908 1.0823 N 0 0 0 0 0 0 0.1320 1.7696 2.2646 C 0 0 0 0 0 0 0.6717 3.1803 2.4715 C 0 0 0 0 0 0 1.4493 3.4679 3.4735 N 0 0 0 0 0 0 -0.3741 3.7049 0.7921 H 0 0 0 0 0 0 1.9127 4.7912 3.6119 C 0 0 0 0 0 0 2.6759 5.1108 4.5210 O 0 0 0 0 0 0 1.4452 5.8273 2.6038 C 0 0 0 0 0 0 1.7169 7.2368 2.5053 C 0 0 0 0 0 0 1.1099 7.7939 1.4030 C 0 0 0 0 0 0 0.1819 6.6386 0.4812 S 0 0 0 0 0 0 0.6353 5.3891 1.5938 C 0 0 0 0 0 0 0.2433 4.0724 1.5085 N 0 0 0 0 0 0 2.5420 7.9738 3.4602 C 0 0 0 0 0 0 2.1187 8.1411 4.7955 C 0 0 0 0 0 0 2.9112 8.8677 5.7056 C 0 0 0 0 0 0 4.1276 9.4371 5.2818 C 0 0 0 0 0 0 4.5498 9.2804 3.9473 C 0 0 0 0 0 0 3.7567 8.5527 3.0384 C 0 0 0 0 0 0 -2.0799 1.7766 1.0993 C 0 0 0 0 0 0 -2.7133 2.4610 2.1663 C 0 0 0 0 0 0 -4.1072 2.6614 2.1756 C 0 0 0 0 0 0 -4.8973 2.1786 1.1176 C 0 0 0 0 0 0 -4.2872 1.4951 0.0511 C 0 0 0 0 0 0 -2.8927 1.2970 0.0426 C 0 0 0 0 0 0 -0.2059 0.0091 -0.2097 H 0 0 0 0 0 0 1.0623 1.2163 0.0002 H 0 0 0 0 0 0 -0.3314 1.5899 -0.9958 H 0 0 0 0 0 0 -0.4055 1.4640 3.1634 H 0 0 0 0 0 0 0.9812 1.0866 2.2091 H 0 0 0 0 0 0 1.1466 8.8260 1.0880 H 0 0 0 0 0 0 1.1867 7.7044 5.1241 H 0 0 0 0 0 0 2.5860 8.9854 6.7290 H 0 0 0 0 0 0 4.7368 9.9924 5.9804 H 0 0 0 0 0 0 5.4831 9.7159 3.6212 H 0 0 0 0 0 0 4.0845 8.4317 2.0161 H 0 0 0 0 0 0 -2.1447 2.8566 2.9940 H 0 0 0 0 0 0 -4.5686 3.1882 2.9980 H 0 0 0 0 0 0 -5.9672 2.3307 1.1252 H 0 0 0 0 0 0 -4.8891 1.1181 -0.7628 H 0 0 0 0 0 0 -2.4668 0.7591 -0.7901 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03868356 > -8.62975 > 8.98705e-05 > 1 > ZINC03868356-2279 $$$$ ZINC03868504 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.7602 -2.4427 -1.9103 C 0 0 0 0 0 0 -0.6452 -2.5184 -1.7260 O 0 0 0 0 0 0 -1.1168 -3.5687 -0.9741 C 0 0 0 0 0 0 -0.5197 -4.8516 -1.0300 C 0 0 0 0 0 0 -1.0462 -5.9203 -0.2821 C 0 0 0 0 0 0 -2.1781 -5.7190 0.5245 C 0 0 0 0 0 0 -2.7791 -4.4492 0.5823 C 0 0 0 0 0 0 -2.2586 -3.3641 -0.1593 C 0 0 0 0 0 0 -2.9011 -2.0570 -0.0446 C 0 0 0 0 0 0 -4.1980 -1.6885 0.1813 C 0 0 0 0 0 0 -4.2144 -0.2662 0.2145 C 0 0 0 0 0 0 -2.9252 0.1415 0.0122 C 0 0 0 0 0 0 -2.1200 -0.9439 -0.1301 O 0 0 0 0 0 0 -2.3406 1.4466 -0.0491 C 0 0 0 0 0 0 -1.0667 1.8975 0.0067 C 0 0 0 0 0 0 0.1699 1.1678 0.2295 C 0 0 0 0 0 0 0.3676 -0.0169 0.4759 O 0 0 0 0 0 0 1.1357 2.0748 0.1600 N 0 0 0 0 0 0 0.6392 3.3566 -0.0423 N 0 0 0 0 0 0 -0.7006 3.2942 -0.1436 C 0 0 0 0 0 0 -1.4614 4.2428 -0.3381 O 0 0 0 0 0 0 1.5069 4.4837 -0.1365 C 0 0 0 0 0 0 1.0950 5.7697 0.2869 C 0 0 0 0 0 0 1.9763 6.8653 0.2068 C 0 0 0 0 0 0 3.2796 6.6880 -0.2933 C 0 0 0 0 0 0 3.7014 5.4130 -0.7136 C 0 0 0 0 0 0 2.8215 4.3159 -0.6336 C 0 0 0 0 0 0 -2.8307 -7.0251 1.4420 Cl 0 0 0 0 0 0 1.0227 -1.4391 -2.2440 H 0 0 0 0 0 0 1.2979 -2.6307 -0.9795 H 0 0 0 0 0 0 1.1000 -3.1447 -2.6718 H 0 0 0 0 0 0 0.3377 -5.0378 -1.6578 H 0 0 0 0 0 0 -0.5867 -6.8957 -0.3315 H 0 0 0 0 0 0 -3.6429 -4.3125 1.2161 H 0 0 0 0 0 0 -5.0291 -2.3660 0.3017 H 0 0 0 0 0 0 -5.0660 0.3801 0.3677 H 0 0 0 0 0 0 -3.0834 2.2134 -0.2207 H 0 0 0 0 0 0 2.1210 1.9940 0.3498 H 0 0 0 0 0 0 0.1018 5.9315 0.6811 H 0 0 0 0 0 0 1.6497 7.8433 0.5303 H 0 0 0 0 0 0 3.9541 7.5303 -0.3560 H 0 0 0 0 0 0 4.7007 5.2778 -1.1020 H 0 0 0 0 0 0 3.1662 3.3518 -0.9766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03868504 > 6.04786 > 0.000117331 > 1 > ZINC03868504-2280 $$$$ ZINC03868505 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.0786 -2.4462 -0.7243 C 0 0 0 0 0 0 1.0965 -1.8744 0.1264 O 0 0 0 0 0 0 1.1208 -0.5066 0.2646 C 0 0 0 0 0 0 2.3414 0.2072 0.3379 C 0 0 0 0 0 0 2.3464 1.6020 0.5196 C 0 0 0 0 0 0 1.1313 2.2963 0.6354 C 0 0 0 0 0 0 -0.0849 1.5942 0.5680 C 0 0 0 0 0 0 -0.1075 0.1929 0.3814 C 0 0 0 0 0 0 -1.3991 -0.4857 0.2890 C 0 0 0 0 0 0 -2.6290 -0.1975 0.8125 C 0 0 0 0 0 0 -3.5131 -1.2146 0.3550 C 0 0 0 0 0 0 -2.7663 -2.0561 -0.4214 C 0 0 0 0 0 0 -1.4848 -1.6088 -0.4764 O 0 0 0 0 0 0 -3.1086 -3.2422 -1.1455 C 0 0 0 0 0 0 -2.5062 -3.9180 -2.1502 C 0 0 0 0 0 0 -2.9969 -5.1717 -2.6773 C 0 0 0 0 0 0 -3.9875 -5.8155 -2.3409 O 0 0 0 0 0 0 -2.1408 -5.5315 -3.6227 N 0 0 0 0 0 0 -1.1116 -4.6087 -3.7684 N 0 0 0 0 0 0 -1.3050 -3.5896 -2.9092 C 0 0 0 0 0 0 -0.6075 -2.5795 -2.8464 O 0 0 0 0 0 0 -0.0773 -4.7975 -4.7318 C 0 0 0 0 0 0 1.2323 -4.3074 -4.5126 C 0 0 0 0 0 0 2.2467 -4.5254 -5.4647 C 0 0 0 0 0 0 1.9658 -5.2392 -6.6444 C 0 0 0 0 0 0 0.6683 -5.7346 -6.8715 C 0 0 0 0 0 0 -0.3475 -5.5176 -5.9200 C 0 0 0 0 0 0 1.1294 4.0061 0.8604 Cl 0 0 0 0 0 0 3.0463 -2.5131 -0.2272 H 0 0 0 0 0 0 1.7734 -3.4575 -0.9920 H 0 0 0 0 0 0 2.1866 -1.8792 -1.6505 H 0 0 0 0 0 0 3.2881 -0.3059 0.2727 H 0 0 0 0 0 0 3.2811 2.1388 0.5763 H 0 0 0 0 0 0 -1.0079 2.1491 0.6494 H 0 0 0 0 0 0 -2.8568 0.6427 1.4499 H 0 0 0 0 0 0 -4.5667 -1.3181 0.5685 H 0 0 0 0 0 0 -4.0027 -3.7103 -0.7574 H 0 0 0 0 0 0 -2.0920 -6.3618 -4.1898 H 0 0 0 0 0 0 1.4744 -3.7604 -3.6127 H 0 0 0 0 0 0 3.2416 -4.1424 -5.2883 H 0 0 0 0 0 0 2.7447 -5.4035 -7.3755 H 0 0 0 0 0 0 0.4515 -6.2780 -7.7800 H 0 0 0 0 0 0 -1.3373 -5.8958 -6.1273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03868505 > 5.88861 > 9.38106e-05 > 1 > ZINC03868505-2281 $$$$ ZINC03868516 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 8.5518 -5.6938 0.8124 C 0 0 0 0 0 0 7.9411 -4.2944 0.7206 C 0 0 0 0 0 0 6.5707 -4.4271 0.3741 O 0 0 0 0 0 0 5.8182 -3.2813 0.2336 C 0 0 0 0 0 0 4.4640 -3.4449 -0.1133 C 0 0 0 0 0 0 3.6186 -2.3311 -0.2779 C 0 0 0 0 0 0 4.1130 -1.0185 -0.1038 C 0 0 0 0 0 0 5.4697 -0.8556 0.2484 C 0 0 0 0 0 0 6.3168 -1.9687 0.4145 C 0 0 0 0 0 0 3.2793 0.1946 -0.2378 C 0 0 0 0 0 0 1.9338 0.3139 -0.2249 C 0 0 0 0 0 0 1.2567 1.5734 -0.4035 C 0 0 0 0 0 0 1.6995 2.7026 -0.5975 O 0 0 0 0 0 0 -0.0215 1.2369 -0.3078 N 0 0 0 0 0 0 -0.1673 -0.1204 -0.0835 C 0 0 0 0 0 0 0.9933 -0.6814 -0.0266 N 0 0 0 0 0 0 -1.4815 -0.8110 0.0717 C 0 0 0 0 0 0 -2.4510 -0.1965 0.8971 C 0 0 0 0 0 0 -3.7077 -0.8000 1.0961 C 0 0 0 0 0 0 -4.0053 -2.0235 0.4689 C 0 0 0 0 0 0 -3.0472 -2.6397 -0.3582 C 0 0 0 0 0 0 -1.7863 -2.0441 -0.5649 C 0 0 0 0 0 0 -0.6824 -2.8460 -1.6300 Cl 0 0 0 0 0 0 8.0432 -6.2913 1.5693 H 0 0 0 0 0 0 8.4683 -6.2180 -0.1398 H 0 0 0 0 0 0 9.6078 -5.6433 1.0772 H 0 0 0 0 0 0 8.4705 -3.7121 -0.0353 H 0 0 0 0 0 0 8.0438 -3.7856 1.6804 H 0 0 0 0 0 0 4.0681 -4.4394 -0.2564 H 0 0 0 0 0 0 2.5914 -2.5086 -0.5552 H 0 0 0 0 0 0 5.8729 0.1352 0.3981 H 0 0 0 0 0 0 7.3455 -1.7867 0.6831 H 0 0 0 0 0 0 3.8396 1.1046 -0.4058 H 0 0 0 0 0 0 -0.7811 1.8874 -0.4073 H 0 0 0 0 0 0 -2.2303 0.7358 1.3971 H 0 0 0 0 0 0 -4.4417 -0.3278 1.7343 H 0 0 0 0 0 0 -4.9681 -2.4907 0.6204 H 0 0 0 0 0 0 -3.2798 -3.5764 -0.8439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 M END > ZINC03868516 > 16.2381 > 0.000112997 > 1 > ZINC03868516-2282 $$$$ ZINC03868600 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.9055 7.4266 3.2631 C 0 0 0 0 0 0 -2.5562 6.9986 1.9581 O 0 0 0 0 0 0 -1.3104 6.5675 1.7302 C 0 0 0 0 0 0 -0.4050 6.5238 2.5642 O 0 0 0 0 0 0 -1.0926 6.1491 0.2760 C 0 0 0 0 0 0 0.0105 5.2357 0.0286 N 0 0 0 0 0 0 1.3535 5.5951 0.0296 C 0 0 0 0 0 0 2.1136 4.4848 -0.2257 C 0 0 0 0 0 0 1.2234 3.3762 -0.3921 C 0 0 0 0 0 0 -0.1040 3.8731 -0.2225 C 0 0 0 0 0 0 -1.2244 3.0250 -0.3166 C 0 0 0 0 0 0 -1.0417 1.6555 -0.5839 C 0 0 0 0 0 0 0.2583 1.1426 -0.7533 C 0 0 0 0 0 0 1.3775 1.9947 -0.6561 C 0 0 0 0 0 0 3.5812 4.3935 -0.2605 C 0 0 0 0 0 0 4.4502 5.2088 0.3685 C 0 0 0 0 0 0 5.8856 5.1392 0.2727 C 0 0 0 0 0 0 6.5682 4.3551 -0.3871 O 0 0 0 0 0 0 6.3220 6.1347 1.0726 N 0 0 0 0 0 0 5.3045 6.8100 1.6851 C 0 0 0 0 0 0 5.3394 8.0651 2.7781 S 0 0 0 0 0 0 4.1771 6.2344 1.2360 N 0 0 0 0 0 0 7.7078 6.4140 1.2511 C 0 0 0 0 0 0 8.2655 7.6152 0.7560 C 0 0 0 0 0 0 9.6371 7.8838 0.9286 C 0 0 0 0 0 0 10.4604 6.9536 1.5915 C 0 0 0 0 0 0 9.9120 5.7530 2.0818 C 0 0 0 0 0 0 8.5404 5.4822 1.9122 C 0 0 0 0 0 0 -2.2873 8.2697 3.5744 H 0 0 0 0 0 0 -3.9484 7.7421 3.2851 H 0 0 0 0 0 0 -2.7783 6.6180 3.9843 H 0 0 0 0 0 0 -0.9275 7.0491 -0.3157 H 0 0 0 0 0 0 -2.0105 5.6979 -0.0995 H 0 0 0 0 0 0 1.6443 6.6194 0.2135 H 0 0 0 0 0 0 -2.2199 3.4179 -0.1817 H 0 0 0 0 0 0 -1.8965 0.9971 -0.6569 H 0 0 0 0 0 0 0.3984 0.0896 -0.9561 H 0 0 0 0 0 0 2.3696 1.5887 -0.7829 H 0 0 0 0 0 0 3.9846 3.6221 -0.9036 H 0 0 0 0 0 0 3.2563 6.4608 1.5777 H 0 0 0 0 0 0 7.6435 8.3382 0.2483 H 0 0 0 0 0 0 10.0569 8.8057 0.5532 H 0 0 0 0 0 0 11.5127 7.1608 1.7235 H 0 0 0 0 0 0 10.5436 5.0378 2.5882 H 0 0 0 0 0 0 8.1324 4.5558 2.2897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03868600 > 37.9862 > 3.82567e-05 > 1 > ZINC03868600-2283 $$$$ ZINC03868674 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.7510 4.1158 0.2104 C 0 0 0 0 0 0 1.4806 3.4811 0.1842 O 0 0 0 0 0 0 1.4242 2.1035 0.1084 C 0 0 0 0 0 0 2.5831 1.2909 0.0594 C 0 0 0 0 0 0 2.4759 -0.1049 -0.0504 C 0 0 0 0 0 0 1.2108 -0.7143 -0.1142 C 0 0 0 0 0 0 1.1233 -2.1174 -0.2277 C 0 0 0 0 0 0 -0.1334 -2.7462 -0.2873 C 0 0 0 0 0 0 -1.3058 -1.9720 -0.2314 C 0 0 0 0 0 0 -1.2227 -0.5709 -0.1183 C 0 0 0 0 0 0 0.0357 0.0794 -0.0618 C 0 0 0 0 0 0 0.1425 1.4928 0.0559 C 0 0 0 0 0 0 -1.0786 2.3238 0.1125 C 0 0 0 0 0 0 -1.3715 3.2531 1.0433 C 0 0 0 0 0 0 -2.5528 4.0761 1.0586 C 0 0 0 0 0 0 -3.4815 4.0897 0.2490 O 0 0 0 0 0 0 -2.4207 4.8349 2.1666 N 0 0 0 0 0 0 -1.2730 4.5517 2.8241 C 0 0 0 0 0 0 -0.8512 5.0730 3.8533 O 0 0 0 0 0 0 -0.6483 3.5866 2.1589 N 0 0 0 0 0 0 -3.3721 5.8169 2.5886 C 0 0 0 0 0 0 -2.9489 7.1148 2.9663 C 0 0 0 0 0 0 -3.8854 8.0811 3.3818 C 0 0 0 0 0 0 -5.2559 7.7631 3.4241 C 0 0 0 0 0 0 -5.6898 6.4778 3.0509 C 0 0 0 0 0 0 -4.7544 5.5105 2.6358 C 0 0 0 0 0 0 -7.3688 6.0868 3.1051 Cl 0 0 0 0 0 0 3.3302 3.8144 1.0842 H 0 0 0 0 0 0 3.3216 3.9052 -0.6951 H 0 0 0 0 0 0 2.6106 5.1952 0.2665 H 0 0 0 0 0 0 3.5751 1.7132 0.0962 H 0 0 0 0 0 0 3.3729 -0.7056 -0.0896 H 0 0 0 0 0 0 2.0196 -2.7193 -0.2686 H 0 0 0 0 0 0 -0.1977 -3.8213 -0.3740 H 0 0 0 0 0 0 -2.2725 -2.4530 -0.2743 H 0 0 0 0 0 0 -2.1456 -0.0127 -0.0734 H 0 0 0 0 0 0 -1.7672 2.1978 -0.7119 H 0 0 0 0 0 0 0.2537 3.1945 2.3757 H 0 0 0 0 0 0 -1.9009 7.3794 2.9428 H 0 0 0 0 0 0 -3.5509 9.0670 3.6699 H 0 0 0 0 0 0 -5.9760 8.5026 3.7431 H 0 0 0 0 0 0 -5.1113 4.5310 2.3522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC03868674 > 38.1746 > 7.88169e-05 > 1 > ZINC03868674-2284 $$$$ ZINC03868676 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.8545 0.9320 -0.0819 C 0 0 0 0 0 0 -0.8942 1.6678 1.1321 O 0 0 0 0 0 0 -0.3138 1.1194 2.2592 C 0 0 0 0 0 0 0.3293 -0.1404 2.2636 C 0 0 0 0 0 0 0.9016 -0.6479 3.4419 C 0 0 0 0 0 0 0.8483 0.0786 4.6505 C 0 0 0 0 0 0 0.2118 1.3483 4.6607 C 0 0 0 0 0 0 -0.3678 1.8598 3.4652 C 0 0 0 0 0 0 -1.0018 3.1236 3.4813 C 0 0 0 0 0 0 -1.0620 3.8833 4.6632 C 0 0 0 0 0 0 -0.4844 3.3862 5.8433 C 0 0 0 0 0 0 0.1486 2.1295 5.8419 C 0 0 0 0 0 0 1.4673 -0.4857 5.8670 C 0 0 0 0 0 0 2.6409 -1.1447 5.9436 C 0 0 0 0 0 0 3.1860 -1.7360 7.1391 C 0 0 0 0 0 0 2.6886 -1.7686 8.2652 O 0 0 0 0 0 0 4.3679 -2.2574 6.7495 N 0 0 0 0 0 0 4.5969 -2.0324 5.4358 C 0 0 0 0 0 0 5.5786 -2.3658 4.7781 O 0 0 0 0 0 0 3.5580 -1.3626 4.9470 N 0 0 0 0 0 0 5.2679 -2.9534 7.6180 C 0 0 0 0 0 0 5.8385 -4.1886 7.2241 C 0 0 0 0 0 0 6.7243 -4.8736 8.0783 C 0 0 0 0 0 0 7.0503 -4.3338 9.3366 C 0 0 0 0 0 0 6.4904 -3.1079 9.7405 C 0 0 0 0 0 0 5.6050 -2.4216 8.8872 C 0 0 0 0 0 0 6.8916 -2.4445 11.2812 Cl 0 0 0 0 0 0 -1.3734 -0.0227 0.0128 H 0 0 0 0 0 0 0.1712 0.7577 -0.4096 H 0 0 0 0 0 0 -1.3563 1.5024 -0.8634 H 0 0 0 0 0 0 0.3935 -0.7456 1.3729 H 0 0 0 0 0 0 1.3640 -1.6234 3.4112 H 0 0 0 0 0 0 -1.4476 3.5228 2.5818 H 0 0 0 0 0 0 -1.5487 4.8478 4.6614 H 0 0 0 0 0 0 -0.5255 3.9698 6.7518 H 0 0 0 0 0 0 0.5854 1.7872 6.7672 H 0 0 0 0 0 0 0.8721 -0.4220 6.7685 H 0 0 0 0 0 0 3.4625 -1.0191 4.0051 H 0 0 0 0 0 0 5.6037 -4.6206 6.2612 H 0 0 0 0 0 0 7.1554 -5.8137 7.7663 H 0 0 0 0 0 0 7.7301 -4.8572 9.9931 H 0 0 0 0 0 0 5.1869 -1.4828 9.2204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC03868676 > 40.8033 > 4.91437e-05 > 1 > ZINC03868676-2285 $$$$ ZINC03873666 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 6.6340 -4.5096 0.7603 C 0 0 0 0 0 0 5.3295 -4.0498 1.0896 C 0 0 0 0 0 0 5.0979 -2.9008 0.3860 C 0 0 0 0 0 0 6.2131 -2.6625 -0.4150 N 0 0 0 0 0 0 7.1549 -3.6438 -0.1586 C 0 0 0 0 0 0 6.3919 -1.6142 -1.3446 C 0 0 0 0 0 0 5.4999 -1.4635 -2.4277 C 0 0 0 0 0 0 5.6749 -0.4061 -3.3423 C 0 0 0 0 0 0 6.7419 0.4978 -3.1785 C 0 0 0 0 0 0 7.6372 0.3447 -2.1028 C 0 0 0 0 0 0 7.4650 -0.7126 -1.1876 C 0 0 0 0 0 0 6.9047 1.5160 -4.0539 F 0 0 0 0 0 0 3.9390 -2.0591 0.3479 C 0 0 0 0 0 0 3.7557 -0.7561 0.6797 C 0 0 0 0 0 0 4.8002 0.0749 1.2992 C 0 0 0 0 0 0 5.9230 -0.3082 1.6217 O 0 0 0 0 0 0 4.4872 1.3531 1.5285 N 0 0 0 0 0 0 3.3203 1.9571 1.2839 C 0 0 0 0 0 0 3.2011 3.1503 1.5544 O 0 0 0 0 0 0 2.3233 1.2049 0.7463 N 0 0 0 0 0 0 2.4517 -0.1161 0.4300 C 0 0 0 0 0 0 1.5055 -0.7407 -0.0644 O 0 0 0 0 0 0 1.0685 1.8416 0.5042 C 0 0 0 0 0 0 0.8651 2.5733 -0.6986 C 0 0 0 0 0 0 -0.3708 3.2091 -0.9549 C 0 0 0 0 0 0 -1.3809 3.0923 0.0124 C 0 0 0 0 0 0 -1.1890 2.3836 1.1802 C 0 0 0 0 0 0 0.0270 1.7419 1.4627 C 0 0 0 0 0 0 -2.3180 2.4312 1.9319 O 0 0 0 0 0 0 -3.2367 3.1979 1.1961 C 0 0 0 0 0 0 -2.6361 3.6069 -0.0060 O 0 0 0 0 0 0 7.1345 -5.3845 1.1499 H 0 0 0 0 0 0 4.6382 -4.5068 1.7830 H 0 0 0 0 0 0 8.1084 -3.6417 -0.6671 H 0 0 0 0 0 0 4.6830 -2.1588 -2.5563 H 0 0 0 0 0 0 4.9942 -0.2859 -4.1722 H 0 0 0 0 0 0 8.4527 1.0419 -1.9802 H 0 0 0 0 0 0 8.1415 -0.8223 -0.3518 H 0 0 0 0 0 0 3.0951 -2.5733 -0.0900 H 0 0 0 0 0 0 5.2069 1.9240 1.9417 H 0 0 0 0 0 0 1.6572 2.6514 -1.4288 H 0 0 0 0 0 0 -0.5367 3.7682 -1.8636 H 0 0 0 0 0 0 0.1517 1.1915 2.3830 H 0 0 0 0 0 0 -4.1213 2.5984 0.9776 H 0 0 0 0 0 0 -3.5289 4.0744 1.7757 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC03873666 > 9.08973 > 6.88394e-05 > 1 > ZINC03873666-2286 $$$$ ZINC03873718 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 7.4150 -3.1327 0.0969 C 0 0 0 0 0 0 7.1756 -2.2439 -0.9843 O 0 0 0 0 0 0 6.6055 -1.0212 -0.7062 C 0 0 0 0 0 0 6.3851 -0.1595 -1.7987 C 0 0 0 0 0 0 5.8056 1.1093 -1.6127 C 0 0 0 0 0 0 5.4362 1.5347 -0.3179 C 0 0 0 0 0 0 5.6542 0.6790 0.7838 C 0 0 0 0 0 0 6.2343 -0.5898 0.5918 C 0 0 0 0 0 0 4.8383 2.8168 -0.1318 N 0 0 0 0 0 0 3.4764 2.8953 -0.0956 C 0 0 0 0 0 0 2.7952 1.8658 -0.0487 O 0 0 0 0 0 0 2.8773 4.2453 -0.1020 C 0 0 0 0 0 0 1.5530 4.4842 -0.2788 C 0 0 0 0 0 0 0.4501 3.6280 -0.6087 C 0 0 0 0 0 0 -0.7351 3.4410 0.0469 C 0 0 0 0 0 0 -1.5006 2.4958 -0.6889 C 0 0 0 0 0 0 -0.7730 2.1469 -1.7904 C 0 0 0 0 0 0 0.4194 2.8495 -1.7667 N 0 0 0 0 0 0 1.4074 2.7615 -2.7732 C 0 0 0 0 0 0 1.8220 3.9169 -3.4694 C 0 0 0 0 0 0 2.8323 3.8251 -4.4473 C 0 0 0 0 0 0 3.4249 2.5803 -4.7341 C 0 0 0 0 0 0 3.0041 1.4245 -4.0498 C 0 0 0 0 0 0 1.9926 1.5135 -3.0736 C 0 0 0 0 0 0 4.4042 2.4969 -5.6631 F 0 0 0 0 0 0 3.7915 5.3761 0.0880 C 0 0 0 0 0 0 3.4369 6.5498 0.1948 O 0 0 0 0 0 0 5.0972 5.0955 0.1106 N 0 0 0 0 0 0 5.6642 3.8912 -0.0197 C 0 0 0 0 0 0 6.8907 3.8106 -0.0211 O 0 0 0 0 0 0 7.8685 -4.0478 -0.2837 H 0 0 0 0 0 0 8.1049 -2.7005 0.8230 H 0 0 0 0 0 0 6.4868 -3.4091 0.5987 H 0 0 0 0 0 0 6.6666 -0.4784 -2.7915 H 0 0 0 0 0 0 5.6485 1.7501 -2.4679 H 0 0 0 0 0 0 5.3714 0.9884 1.7792 H 0 0 0 0 0 0 6.3814 -1.2148 1.4587 H 0 0 0 0 0 0 1.2462 5.5204 -0.2525 H 0 0 0 0 0 0 -1.0188 3.9232 0.9713 H 0 0 0 0 0 0 -2.4810 2.1155 -0.4402 H 0 0 0 0 0 0 -0.9988 1.4684 -2.6007 H 0 0 0 0 0 0 1.3675 4.8722 -3.2501 H 0 0 0 0 0 0 3.1559 4.7068 -4.9804 H 0 0 0 0 0 0 3.4646 0.4722 -4.2681 H 0 0 0 0 0 0 1.6865 0.6307 -2.5302 H 0 0 0 0 0 0 5.7263 5.8753 0.2156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 M END > ZINC03873718 > -4.21414 > 6.98842e-05 > 1 > ZINC03873718-2287 $$$$ ZINC03885569 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 12.7142 -8.4911 -1.0881 C 0 0 0 0 0 0 12.4265 -7.1204 -0.8600 O 0 0 0 0 0 0 11.1381 -6.7648 -0.5176 C 0 0 0 0 0 0 10.0797 -7.6957 -0.3766 C 0 0 0 0 0 0 8.7880 -7.2636 -0.0241 C 0 0 0 0 0 0 8.5240 -5.8959 0.1918 C 0 0 0 0 0 0 9.5799 -4.9691 0.0530 C 0 0 0 0 0 0 10.8860 -5.3909 -0.3004 C 0 0 0 0 0 0 11.9523 -4.5272 -0.4484 O 0 0 0 0 0 0 11.7338 -3.1406 -0.2351 C 0 0 0 0 0 0 7.1760 -5.4471 0.5676 C 0 0 0 0 0 0 6.1364 -6.1971 1.0688 C 0 0 0 0 0 0 4.7070 -5.2493 1.3837 S 0 0 0 0 0 0 5.5759 -3.8295 0.8205 C 0 0 0 0 0 0 6.8217 -4.0998 0.4217 N 0 0 0 0 0 0 4.9851 -2.4888 0.7554 C 0 0 0 0 0 0 3.7269 -2.1481 0.3835 C 0 0 0 0 0 0 3.4730 -0.7839 0.5395 N 0 0 0 0 0 0 4.6258 -0.1431 1.1589 C 0 0 0 0 0 0 5.6182 -1.2758 1.2759 C 0 0 0 0 0 0 6.7377 -1.1426 1.7724 O 0 0 0 0 0 0 2.4462 -0.0622 0.0244 C 0 0 0 0 0 0 1.8613 -0.3898 -1.2216 C 0 0 0 0 0 0 0.8134 0.3870 -1.7531 C 0 0 0 0 0 0 0.3413 1.5100 -1.0490 C 0 0 0 0 0 0 0.9259 1.8580 0.1827 C 0 0 0 0 0 0 1.9755 1.0809 0.7109 C 0 0 0 0 0 0 2.7900 -3.0636 -0.0676 N 0 0 0 0 0 0 13.7673 -8.5976 -1.3477 H 0 0 0 0 0 0 12.5331 -9.0905 -0.1950 H 0 0 0 0 0 0 12.1287 -8.8887 -1.9181 H 0 0 0 0 0 0 10.2330 -8.7514 -0.5351 H 0 0 0 0 0 0 7.9986 -7.9932 0.0704 H 0 0 0 0 0 0 9.3649 -3.9265 0.2285 H 0 0 0 0 0 0 12.6684 -2.6020 -0.3908 H 0 0 0 0 0 0 11.0018 -2.7391 -0.9372 H 0 0 0 0 0 0 11.4049 -2.9405 0.7856 H 0 0 0 0 0 0 6.1299 -7.2532 1.2859 H 0 0 0 0 0 0 5.0266 0.6535 0.5320 H 0 0 0 0 0 0 4.3867 0.2506 2.1463 H 0 0 0 0 0 0 2.2311 -1.2270 -1.7945 H 0 0 0 0 0 0 0.3795 0.1252 -2.7071 H 0 0 0 0 0 0 -0.4617 2.1077 -1.4566 H 0 0 0 0 0 0 0.5704 2.7226 0.7241 H 0 0 0 0 0 0 2.4040 1.3638 1.6605 H 0 0 0 0 0 0 1.8203 -2.8039 -0.1883 H 0 0 0 0 0 0 2.9831 -4.0549 -0.1227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03885569 > 56.4044 > 8.86341e-05 > 1 > ZINC03885569-2288 $$$$ ZINC03889242 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.5731 -0.0220 -4.9893 C 0 0 0 0 0 0 -6.0944 -0.5074 -3.6458 C 0 0 0 0 0 0 -7.3838 -1.0826 -3.6063 C 0 0 0 0 0 0 -7.9325 -1.5353 -2.3933 C 0 0 0 0 0 0 -7.1962 -1.4102 -1.2034 C 0 0 0 0 0 0 -5.9117 -0.8371 -1.2325 C 0 0 0 0 0 0 -5.3380 -0.3866 -2.4444 C 0 0 0 0 0 0 -3.9861 0.1960 -2.4056 C 0 0 0 0 0 0 -3.6670 1.3346 -3.0366 N 0 0 0 0 0 0 -2.3481 1.5958 -2.7392 N 0 0 0 0 0 0 -1.9626 0.6061 -1.9378 C 0 0 0 0 0 0 -2.9250 -0.3240 -1.7391 N 0 0 0 0 0 0 -2.8895 -1.4993 -0.9765 N 0 0 0 0 0 0 -2.0551 -2.4391 -1.1834 C 0 0 0 0 0 0 -1.0544 -2.5867 -2.2646 C 0 0 0 0 0 0 0.2898 -3.0332 -2.1059 C 0 0 0 0 0 0 0.9493 -3.0638 -3.2480 N 0 0 0 0 0 0 0.0716 -2.6335 -4.1771 N 0 0 0 0 0 0 -1.1715 -2.3782 -3.6170 C 0 0 0 0 0 0 -2.3524 -1.9871 -4.4477 C 0 0 0 0 0 0 0.4848 -2.5325 -5.5269 C 0 0 0 0 0 0 1.1934 -3.5953 -6.1273 C 0 0 0 0 0 0 1.6065 -3.5033 -7.4712 C 0 0 0 0 0 0 1.3189 -2.3444 -8.2184 C 0 0 0 0 0 0 0.6242 -1.2752 -7.6198 C 0 0 0 0 0 0 0.2109 -1.3672 -6.2760 C 0 0 0 0 0 0 1.0045 -3.4317 -0.8467 C 0 0 0 0 0 0 -0.3189 0.5614 -1.1732 S 0 0 0 0 0 0 -4.5504 -0.3498 -5.1620 H 0 0 0 0 0 0 -6.1807 -0.3971 -5.8130 H 0 0 0 0 0 0 -5.5945 1.0676 -5.0285 H 0 0 0 0 0 0 -7.9666 -1.1749 -4.5116 H 0 0 0 0 0 0 -8.9211 -1.9712 -2.3754 H 0 0 0 0 0 0 -7.6165 -1.7490 -0.2675 H 0 0 0 0 0 0 -5.3606 -0.7387 -0.3085 H 0 0 0 0 0 0 -2.0435 -3.2627 -0.4648 H 0 0 0 0 0 0 -2.3414 -0.9163 -4.6482 H 0 0 0 0 0 0 -2.3547 -2.5116 -5.4033 H 0 0 0 0 0 0 -3.2866 -2.2326 -3.9434 H 0 0 0 0 0 0 1.4195 -4.4806 -5.5506 H 0 0 0 0 0 0 2.1478 -4.3204 -7.9254 H 0 0 0 0 0 0 1.6391 -2.2723 -9.2480 H 0 0 0 0 0 0 0.4146 -0.3809 -8.1887 H 0 0 0 0 0 0 -0.3037 -0.5352 -5.8188 H 0 0 0 0 0 0 0.5630 -4.3287 -0.4133 H 0 0 0 0 0 0 2.0589 -3.6395 -1.0328 H 0 0 0 0 0 0 0.9540 -2.6371 -0.1024 H 0 0 0 0 0 0 0.0866 1.7052 -1.7306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03889242 > 33.3513 > 7.00222e-05 > 1 > ZINC03889242-2289 $$$$ ZINC03889498 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.5568 6.1771 -4.9062 C 0 0 0 0 0 0 -2.7161 5.3453 -4.6685 N 0 0 0 0 0 0 -3.8946 5.2802 -5.3839 C 0 0 0 0 0 0 -4.6639 4.3476 -4.7564 C 0 0 0 0 0 0 -3.8891 3.8751 -3.6536 C 0 0 0 0 0 0 -2.7062 4.4934 -3.6177 N 0 0 0 0 0 0 -4.3575 2.8299 -2.6762 C 0 0 0 0 0 0 -5.4600 2.2870 -2.7362 O 0 0 0 0 0 0 -3.4412 2.5661 -1.7363 N 0 0 0 0 0 0 -3.5930 1.7016 -0.6979 N 0 0 0 0 0 0 -2.6342 1.5846 0.1560 C 0 0 0 0 0 0 -1.3598 2.3465 0.1165 C 0 0 0 0 0 0 -0.1467 1.6732 -0.2186 C 0 0 0 0 0 0 -0.1039 0.2851 -0.5207 C 0 0 0 0 0 0 1.1082 -0.3500 -0.8513 C 0 0 0 0 0 0 2.3034 0.3877 -0.8892 C 0 0 0 0 0 0 2.2830 1.7627 -0.5987 C 0 0 0 0 0 0 1.0704 2.4032 -0.2676 C 0 0 0 0 0 0 1.0841 3.7805 0.0096 C 0 0 0 0 0 0 -0.1036 4.4517 0.3452 C 0 0 0 0 0 0 -1.3337 3.7451 0.4087 C 0 0 0 0 0 0 -2.5004 4.4719 0.7691 C 0 0 0 0 0 0 -2.4441 5.8519 1.0402 C 0 0 0 0 0 0 -1.2192 6.5356 0.9637 C 0 0 0 0 0 0 -0.0507 5.8347 0.6188 C 0 0 0 0 0 0 -6.4166 3.8391 -5.3098 Br 0 0 0 0 0 0 -1.3470 6.7777 -4.0204 H 0 0 0 0 0 0 -0.6925 5.5489 -5.1235 H 0 0 0 0 0 0 -1.7356 6.8416 -5.7517 H 0 0 0 0 0 0 -4.0852 5.8866 -6.2567 H 0 0 0 0 0 0 -2.5739 3.0857 -1.7915 H 0 0 0 0 0 0 -2.7525 0.8608 0.9629 H 0 0 0 0 0 0 -0.9952 -0.3248 -0.5118 H 0 0 0 0 0 0 1.1189 -1.4065 -1.0784 H 0 0 0 0 0 0 3.2338 -0.0995 -1.1436 H 0 0 0 0 0 0 3.2057 2.3237 -0.6334 H 0 0 0 0 0 0 2.0152 4.3271 -0.0337 H 0 0 0 0 0 0 -3.4649 3.9909 0.8425 H 0 0 0 0 0 0 -3.3450 6.3854 1.3077 H 0 0 0 0 0 0 -1.1753 7.5949 1.1724 H 0 0 0 0 0 0 0.8883 6.3665 0.5666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03889498 > 55.5186 > 0.000127954 > 1 > ZINC03889498-2290 $$$$ ZINC03889517 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.9993 6.4285 6.7021 C 0 0 0 0 0 0 5.4815 6.8893 5.4626 O 0 0 0 0 0 0 4.8717 5.9752 4.6325 C 0 0 0 0 0 0 4.3822 6.4592 3.4032 C 0 0 0 0 0 0 3.7477 5.5969 2.4882 C 0 0 0 0 0 0 3.6008 4.2263 2.7897 C 0 0 0 0 0 0 4.0713 3.7373 4.0278 C 0 0 0 0 0 0 4.7078 4.6018 4.9402 C 0 0 0 0 0 0 2.9163 3.3216 1.8142 C 0 0 0 0 0 0 1.8886 3.7010 1.1314 N 0 0 0 0 0 0 1.4899 2.6215 0.3741 C 0 0 0 0 0 0 0.4267 2.5427 -0.4564 C 0 0 0 0 0 0 -0.5600 3.5825 -0.8246 C 0 0 0 0 0 0 -0.3461 4.9668 -0.6171 C 0 0 0 0 0 0 -1.3318 5.9105 -0.9671 C 0 0 0 0 0 0 -2.5502 5.4837 -1.5255 C 0 0 0 0 0 0 -2.7778 4.1108 -1.7320 C 0 0 0 0 0 0 -1.7923 3.1681 -1.3824 C 0 0 0 0 0 0 -2.0420 1.8520 -1.5861 F 0 0 0 0 0 0 2.3796 1.5134 0.6137 C 0 0 0 0 0 0 2.3487 0.3823 0.1249 O 0 0 0 0 0 0 3.2610 1.9977 1.5050 N 0 0 0 0 0 0 4.4435 1.3042 1.9194 C 0 0 0 0 0 0 5.7054 1.9469 1.9000 C 0 0 0 0 0 0 6.8616 1.2647 2.3234 C 0 0 0 0 0 0 6.7750 -0.0683 2.7623 C 0 0 0 0 0 0 5.5286 -0.7223 2.7771 C 0 0 0 0 0 0 4.3704 -0.0400 2.3582 C 0 0 0 0 0 0 7.9026 -0.7166 3.1683 O 0 0 0 0 0 0 6.7705 5.6711 6.5554 H 0 0 0 0 0 0 6.4552 7.2635 7.2340 H 0 0 0 0 0 0 5.2106 6.0242 7.3380 H 0 0 0 0 0 0 4.4954 7.5064 3.1625 H 0 0 0 0 0 0 3.3760 5.9917 1.5531 H 0 0 0 0 0 0 3.9518 2.6945 4.2853 H 0 0 0 0 0 0 5.0604 4.1853 5.8714 H 0 0 0 0 0 0 0.2767 1.5947 -0.9574 H 0 0 0 0 0 0 0.5798 5.3302 -0.2015 H 0 0 0 0 0 0 -1.1500 6.9636 -0.8062 H 0 0 0 0 0 0 -3.3079 6.2054 -1.7941 H 0 0 0 0 0 0 -3.7107 3.7725 -2.1577 H 0 0 0 0 0 0 5.8051 2.9668 1.5574 H 0 0 0 0 0 0 7.8196 1.7640 2.3067 H 0 0 0 0 0 0 5.4460 -1.7476 3.1059 H 0 0 0 0 0 0 3.4231 -0.5607 2.3749 H 0 0 0 0 0 0 7.7604 -1.6232 3.3920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03889517 > 50.9306 > 0.000119283 > 1 > ZINC03889517-2291 $$$$ ZINC03889518 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.3289 -6.7745 1.5216 C 0 0 0 0 0 0 2.0384 -5.9997 0.5659 O 0 0 0 0 0 0 1.7006 -4.6722 0.4246 C 0 0 0 0 0 0 2.4336 -3.9257 -0.5190 C 0 0 0 0 0 0 2.1565 -2.5617 -0.7342 C 0 0 0 0 0 0 1.1276 -1.9240 -0.0095 C 0 0 0 0 0 0 0.4000 -2.6606 0.9505 C 0 0 0 0 0 0 0.6787 -4.0252 1.1630 C 0 0 0 0 0 0 0.8473 -0.4723 -0.2397 C 0 0 0 0 0 0 1.7878 0.3875 -0.4418 N 0 0 0 0 0 0 1.1885 1.6203 -0.5687 C 0 0 0 0 0 0 1.8942 2.7508 -0.7971 C 0 0 0 0 0 0 1.4465 4.1530 -0.8967 C 0 0 0 0 0 0 0.5016 4.7145 -0.0078 C 0 0 0 0 0 0 0.1039 6.0595 -0.1382 C 0 0 0 0 0 0 0.6530 6.8608 -1.1567 C 0 0 0 0 0 0 1.6019 6.3134 -2.0407 C 0 0 0 0 0 0 1.9974 4.9684 -1.9103 C 0 0 0 0 0 0 2.9145 4.4604 -2.7687 F 0 0 0 0 0 0 -0.2475 1.4656 -0.4737 C 0 0 0 0 0 0 -1.1401 2.3089 -0.5702 O 0 0 0 0 0 0 -0.4089 0.1466 -0.2728 N 0 0 0 0 0 0 -1.6794 -0.5126 -0.2730 C 0 0 0 0 0 0 -2.7295 -0.0436 0.5516 C 0 0 0 0 0 0 -3.9738 -0.7018 0.5673 C 0 0 0 0 0 0 -4.1860 -1.8314 -0.2427 C 0 0 0 0 0 0 -3.1524 -2.3025 -1.0746 C 0 0 0 0 0 0 -1.9070 -1.6460 -1.0912 C 0 0 0 0 0 0 -5.3945 -2.4606 -0.2159 O 0 0 0 0 0 0 1.4576 -6.3792 2.5301 H 0 0 0 0 0 0 0.2653 -6.8238 1.2846 H 0 0 0 0 0 0 1.7149 -7.7938 1.5160 H 0 0 0 0 0 0 3.2202 -4.4074 -1.0816 H 0 0 0 0 0 0 2.7363 -2.0071 -1.4590 H 0 0 0 0 0 0 -0.3795 -2.1855 1.5290 H 0 0 0 0 0 0 0.0941 -4.5529 1.9010 H 0 0 0 0 0 0 2.9669 2.6391 -0.8645 H 0 0 0 0 0 0 0.0756 4.1177 0.7848 H 0 0 0 0 0 0 -0.6246 6.4740 0.5440 H 0 0 0 0 0 0 0.3483 7.8922 -1.2597 H 0 0 0 0 0 0 2.0301 6.9212 -2.8236 H 0 0 0 0 0 0 -2.5904 0.8260 1.1784 H 0 0 0 0 0 0 -4.7692 -0.3356 1.2003 H 0 0 0 0 0 0 -3.3025 -3.1659 -1.7057 H 0 0 0 0 0 0 -1.1315 -2.0219 -1.7432 H 0 0 0 0 0 0 -5.4682 -3.1741 -0.8302 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03889518 > 55.7524 > 6.46973e-05 > 1 > ZINC03889518-2292 $$$$ ZINC03890125 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.4810 -7.1713 -0.4838 C 0 0 0 0 0 0 -0.4419 -6.1239 -1.5578 C 0 0 0 0 0 0 -0.5249 -6.4460 -2.7925 N 0 0 0 0 0 0 -0.4760 -5.3148 -3.5317 N 0 0 0 0 0 0 -0.3170 -4.2214 -2.7558 C 0 0 0 0 0 0 -0.1497 -3.0670 -3.1462 O 0 0 0 0 0 0 -0.3205 -4.7040 -1.3872 C 0 0 0 0 0 0 -0.1930 -4.0587 -0.2047 C 0 0 0 0 0 0 -0.1315 -2.6113 0.0626 C 0 0 0 0 0 0 -0.9443 -1.6782 -0.6194 C 0 0 0 0 0 0 -0.8522 -0.3021 -0.3334 C 0 0 0 0 0 0 0.0541 0.1545 0.6402 C 0 0 0 0 0 0 0.8684 -0.7676 1.3277 C 0 0 0 0 0 0 0.7725 -2.1425 1.0395 C 0 0 0 0 0 0 1.9821 -0.2129 2.5263 Cl 0 0 0 0 0 0 0.1416 1.4869 0.9193 O 0 0 0 0 0 0 -0.5419 -5.3265 -4.9607 C 0 0 0 0 0 0 -1.1174 -4.2623 -5.6975 C 0 0 0 0 0 0 -1.1880 -4.3165 -7.1029 C 0 0 0 0 0 0 -0.6939 -5.4396 -7.7942 C 0 0 0 0 0 0 -0.7622 -5.4983 -9.2014 C 0 0 0 0 0 0 -0.2687 -6.6263 -9.8857 C 0 0 0 0 0 0 0.2936 -7.6981 -9.1655 C 0 0 0 0 0 0 0.3640 -7.6439 -7.7596 C 0 0 0 0 0 0 -0.1281 -6.5163 -7.0696 C 0 0 0 0 0 0 -0.0593 -6.4563 -5.6628 C 0 0 0 0 0 0 -1.3154 -6.9945 0.1946 H 0 0 0 0 0 0 -0.5979 -8.1702 -0.9055 H 0 0 0 0 0 0 0.4404 -7.1589 0.0982 H 0 0 0 0 0 0 -0.2030 -4.6621 0.6914 H 0 0 0 0 0 0 -1.6498 -2.0098 -1.3668 H 0 0 0 0 0 0 -1.4760 0.4023 -0.8637 H 0 0 0 0 0 0 1.4056 -2.8369 1.5710 H 0 0 0 0 0 0 0.8043 1.6525 1.5754 H 0 0 0 0 0 0 -1.5152 -3.3924 -5.1958 H 0 0 0 0 0 0 -1.6254 -3.4908 -7.6446 H 0 0 0 0 0 0 -1.1921 -4.6804 -9.7611 H 0 0 0 0 0 0 -0.3217 -6.6687 -10.9640 H 0 0 0 0 0 0 0.6720 -8.5626 -9.6916 H 0 0 0 0 0 0 0.7975 -8.4703 -7.2155 H 0 0 0 0 0 0 0.3744 -7.2825 -5.1193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 33 1 0 0 0 16 34 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 M END > ZINC03890125 > 29.1144 > 5.19653e-05 > 1 > ZINC03890125-2293 $$$$ ZINC03890722 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.5312 5.9257 -5.4049 C 0 0 0 0 0 0 1.7036 5.4988 -3.9620 C 0 0 0 0 0 0 2.8471 4.7716 -3.5693 C 0 0 0 0 0 0 3.0053 4.3741 -2.2269 C 0 0 0 0 0 0 2.0221 4.7073 -1.2757 C 0 0 0 0 0 0 0.8831 5.4385 -1.6623 C 0 0 0 0 0 0 0.7223 5.8318 -3.0047 C 0 0 0 0 0 0 2.2126 4.2000 0.3993 S 0 0 0 0 0 0 1.1103 2.8359 0.4205 C 0 0 0 0 0 0 1.4669 1.5326 0.2603 C 0 0 0 0 0 0 0.2342 0.8222 0.3308 C 0 0 0 0 0 0 -0.7562 1.7530 0.5252 C 0 0 0 0 0 0 -0.2214 3.0055 0.5879 O 0 0 0 0 0 0 -2.1772 1.6204 0.6414 C 0 0 0 0 0 0 -3.1965 2.4723 0.3942 C 0 0 0 0 0 0 -3.1576 3.7989 -0.1894 C 0 0 0 0 0 0 -2.2006 4.4256 -0.6426 O 0 0 0 0 0 0 -4.4459 4.2019 -0.1951 N 0 0 0 0 0 0 -5.2655 3.2507 0.3010 C 0 0 0 0 0 0 -6.4852 3.3007 0.4343 O 0 0 0 0 0 0 -4.5204 2.2039 0.6387 N 0 0 0 0 0 0 -4.8875 5.4779 -0.6692 C 0 0 0 0 0 0 -4.2218 6.6639 -0.2734 C 0 0 0 0 0 0 -4.6546 7.9195 -0.7413 C 0 0 0 0 0 0 -5.7589 8.0071 -1.6090 C 0 0 0 0 0 0 -6.4295 6.8365 -2.0094 C 0 0 0 0 0 0 -5.9968 5.5798 -1.5439 C 0 0 0 0 0 0 2.0180 5.2223 -6.0809 H 0 0 0 0 0 0 0.4751 5.9726 -5.6726 H 0 0 0 0 0 0 1.9692 6.9119 -5.5598 H 0 0 0 0 0 0 3.6063 4.5151 -4.2936 H 0 0 0 0 0 0 3.8798 3.8163 -1.9267 H 0 0 0 0 0 0 0.1247 5.6852 -0.9329 H 0 0 0 0 0 0 -0.1604 6.3854 -3.2909 H 0 0 0 0 0 0 2.4656 1.1514 0.1081 H 0 0 0 0 0 0 0.0888 -0.2440 0.2393 H 0 0 0 0 0 0 -2.4616 0.6708 1.0688 H 0 0 0 0 0 0 -4.8661 1.3505 1.0453 H 0 0 0 0 0 0 -3.3697 6.6201 0.3902 H 0 0 0 0 0 0 -4.1362 8.8160 -0.4336 H 0 0 0 0 0 0 -6.0911 8.9711 -1.9670 H 0 0 0 0 0 0 -7.2785 6.9009 -2.6742 H 0 0 0 0 0 0 -6.5275 4.6946 -1.8641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03890722 > 27.3484 > 7.52253e-05 > 1 > ZINC03890722-2294 $$$$ ZINC03890891 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.0615 4.1844 -4.7914 C 0 0 0 0 0 0 2.1459 4.4791 -3.2799 C 0 0 0 0 0 0 2.0219 6.0074 -3.0982 C 0 0 0 0 0 0 3.5295 4.0495 -2.7565 C 0 0 0 0 0 0 1.0560 3.6962 -2.5243 C 0 0 0 0 0 0 0.9831 2.2906 -2.6682 C 0 0 0 0 0 0 0.0169 1.5378 -1.9742 C 0 0 0 0 0 0 -0.9036 2.1783 -1.1203 C 0 0 0 0 0 0 -0.8370 3.5780 -0.9608 C 0 0 0 0 0 0 0.1296 4.3291 -1.6584 C 0 0 0 0 0 0 -1.9092 1.3625 -0.3723 C 0 0 0 0 0 0 -1.6286 0.2230 0.1733 N 0 0 0 0 0 0 -2.7885 -0.1581 0.7556 N 0 0 0 0 0 0 -2.8470 -1.0170 1.2845 H 0 0 0 0 0 0 -3.8109 0.6945 0.5951 C 0 0 0 0 0 0 -5.3558 0.5209 1.1885 S 0 0 0 0 0 0 -3.2601 1.6578 -0.1698 N 0 0 0 0 0 0 -3.9103 2.7898 -0.6030 N 0 0 0 0 0 0 -4.1709 2.9919 -1.8543 C 0 0 0 0 0 0 -3.9011 2.0503 -2.9626 C 0 0 0 0 0 0 -4.4686 0.7567 -2.9074 C 0 0 0 0 0 0 -4.2369 -0.1778 -3.9314 C 0 0 0 0 0 0 -3.4401 0.1749 -5.0335 C 0 0 0 0 0 0 -2.8785 1.4643 -5.1171 C 0 0 0 0 0 0 -3.1060 2.4162 -4.0856 C 0 0 0 0 0 0 -2.5169 3.7005 -4.2105 C 0 0 0 0 0 0 -1.7331 4.0290 -5.3320 C 0 0 0 0 0 0 -1.5158 3.0786 -6.3445 C 0 0 0 0 0 0 -2.0871 1.7981 -6.2359 C 0 0 0 0 0 0 1.0877 4.4627 -5.1921 H 0 0 0 0 0 0 2.8138 4.7439 -5.3482 H 0 0 0 0 0 0 2.2187 3.1309 -5.0206 H 0 0 0 0 0 0 2.1393 6.3022 -2.0548 H 0 0 0 0 0 0 2.7911 6.5367 -3.6617 H 0 0 0 0 0 0 1.0575 6.3765 -3.4495 H 0 0 0 0 0 0 3.7138 2.9870 -2.9157 H 0 0 0 0 0 0 4.3325 4.5937 -3.2546 H 0 0 0 0 0 0 3.6202 4.2378 -1.6860 H 0 0 0 0 0 0 1.6788 1.7707 -3.3093 H 0 0 0 0 0 0 -0.0150 0.4646 -2.0998 H 0 0 0 0 0 0 -1.5229 4.0825 -0.2953 H 0 0 0 0 0 0 0.1429 5.3960 -1.4999 H 0 0 0 0 0 0 -4.6221 3.9465 -2.1256 H 0 0 0 0 0 0 -5.0934 0.4743 -2.0711 H 0 0 0 0 0 0 -4.6748 -1.1639 -3.8716 H 0 0 0 0 0 0 -3.2675 -0.5485 -5.8174 H 0 0 0 0 0 0 -2.6444 4.4557 -3.4498 H 0 0 0 0 0 0 -1.2923 5.0123 -5.4096 H 0 0 0 0 0 0 -0.9101 3.3304 -7.2030 H 0 0 0 0 0 0 -1.9149 1.0730 -7.0181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03890891 > 60.1715 > 7.67636e-05 > 1 > ZINC03890891-2295 $$$$ ZINC03891090 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.4206 5.0865 1.3372 C 0 0 0 0 0 0 -1.3135 3.8801 1.3899 C 0 0 0 0 0 0 -0.9817 2.5140 1.1533 C 0 0 0 0 0 0 -2.1755 1.8535 1.3285 C 0 0 0 0 0 0 -3.1116 2.8039 1.7111 N 0 0 0 0 0 0 -2.5815 4.0435 1.7124 N 0 0 0 0 0 0 -4.4764 2.6354 2.0464 C 0 0 0 0 0 0 -5.4519 3.4784 1.4717 C 0 0 0 0 0 0 -6.8125 3.3162 1.7996 C 0 0 0 0 0 0 -7.2029 2.3147 2.7098 C 0 0 0 0 0 0 -6.2320 1.4799 3.2969 C 0 0 0 0 0 0 -4.8714 1.6419 2.9690 C 0 0 0 0 0 0 -2.5444 0.4130 1.1450 C 0 0 0 0 0 0 0.3622 2.0075 0.7840 C 0 0 0 0 0 0 0.9812 0.9744 1.2007 N 0 0 0 0 0 0 0.4774 0.1540 2.2159 N 0 0 0 0 0 0 0.2704 -1.1872 2.1815 C 0 0 0 0 0 0 -0.2255 -1.6408 3.3417 N 0 0 0 0 0 0 -0.2885 -0.5644 4.1961 N 0 0 0 0 0 0 0.1761 0.4679 3.4983 C 0 0 0 0 0 0 0.4068 2.1084 4.2369 S 0 0 0 0 0 0 0.5345 -2.0995 1.0573 C 0 0 0 0 0 0 0.4172 -1.6931 -0.2932 C 0 0 0 0 0 0 0.6796 -2.5963 -1.3422 C 0 0 0 0 0 0 1.0631 -3.9193 -1.0548 C 0 0 0 0 0 0 1.1832 -4.3376 0.2832 C 0 0 0 0 0 0 0.9204 -3.4327 1.3302 C 0 0 0 0 0 0 -0.0524 5.2573 0.3260 H 0 0 0 0 0 0 -0.9460 5.9884 1.6538 H 0 0 0 0 0 0 0.4406 4.9624 1.9938 H 0 0 0 0 0 0 -5.1502 4.2510 0.7792 H 0 0 0 0 0 0 -7.5544 3.9639 1.3557 H 0 0 0 0 0 0 -8.2461 2.1925 2.9641 H 0 0 0 0 0 0 -6.5295 0.7193 4.0043 H 0 0 0 0 0 0 -4.1317 1.0099 3.4379 H 0 0 0 0 0 0 -2.4942 -0.1285 2.0894 H 0 0 0 0 0 0 -3.5565 0.3112 0.7529 H 0 0 0 0 0 0 -1.8808 -0.0755 0.4354 H 0 0 0 0 0 0 0.8820 2.6413 0.0608 H 0 0 0 0 0 0 -0.0327 1.7424 5.4437 H 0 0 0 0 0 0 0.1213 -0.6873 -0.5431 H 0 0 0 0 0 0 0.5867 -2.2734 -2.3691 H 0 0 0 0 0 0 1.2648 -4.6126 -1.8589 H 0 0 0 0 0 0 1.4769 -5.3527 0.5090 H 0 0 0 0 0 0 1.0166 -3.7659 2.3542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03891090 > 30.3927 > 7.90865e-05 > 1 > ZINC03891090-2296 $$$$ ZINC03893148 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 11.5695 4.2702 -0.5679 C 0 0 0 0 0 0 10.1677 4.0770 -0.4989 O 0 0 0 0 0 0 9.4093 4.9912 0.1339 C 0 0 0 0 0 0 9.8708 5.9996 0.6708 O 0 0 0 0 0 0 7.9553 4.6551 0.1202 C 0 0 0 0 0 0 7.0379 5.5347 0.7377 C 0 0 0 0 0 0 5.6585 5.2484 0.7397 C 0 0 0 0 0 0 5.1702 4.0706 0.1359 C 0 0 0 0 0 0 6.0824 3.1957 -0.4987 C 0 0 0 0 0 0 7.4622 3.4832 -0.5023 C 0 0 0 0 0 0 3.6946 3.7872 0.1404 C 0 0 0 0 0 0 2.8865 4.7115 0.0829 O 0 0 0 0 0 0 3.3891 2.4901 0.3007 N 0 0 0 0 0 0 2.1227 1.8602 0.3137 C 0 0 0 0 0 0 0.9669 2.4713 0.0348 N 0 0 0 0 0 0 -0.1224 1.5987 0.1162 C 0 0 0 0 0 0 0.2345 0.3161 0.4276 C 0 0 0 0 0 0 1.9491 0.1462 0.6786 S 0 0 0 0 0 0 -0.7602 -0.7895 0.5436 C 0 0 0 0 0 0 -2.1709 -0.2603 0.9047 C 0 0 0 0 0 0 -2.5286 1.0804 0.2526 C 0 0 0 0 0 0 -1.5089 2.0018 -0.0985 C 0 0 0 0 0 0 -1.8472 3.2524 -0.6553 C 0 0 0 0 0 0 -3.1989 3.5860 -0.8684 C 0 0 0 0 0 0 -4.2133 2.6711 -0.5249 C 0 0 0 0 0 0 -3.8802 1.4226 0.0366 C 0 0 0 0 0 0 12.0324 3.4464 -1.1108 H 0 0 0 0 0 0 11.8084 5.1988 -1.0880 H 0 0 0 0 0 0 12.0060 4.3088 0.4311 H 0 0 0 0 0 0 7.3894 6.4417 1.2105 H 0 0 0 0 0 0 4.9687 5.9373 1.2087 H 0 0 0 0 0 0 5.7339 2.3065 -1.0039 H 0 0 0 0 0 0 8.1353 2.7972 -0.9965 H 0 0 0 0 0 0 4.1797 1.8848 0.4364 H 0 0 0 0 0 0 -0.8134 -1.2941 -0.4215 H 0 0 0 0 0 0 -0.4346 -1.5375 1.2668 H 0 0 0 0 0 0 -2.9265 -1.0129 0.6770 H 0 0 0 0 0 0 -2.2163 -0.0947 1.9818 H 0 0 0 0 0 0 -1.0675 3.9530 -0.9204 H 0 0 0 0 0 0 -3.4548 4.5448 -1.2954 H 0 0 0 0 0 0 -5.2494 2.9306 -0.6875 H 0 0 0 0 0 0 -4.6669 0.7334 0.3071 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03893148 > 9.96191 > 6.94262e-05 > 1 > ZINC03893148-2297 $$$$ ZINC03898151 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -10.1746 -0.7252 -1.3821 C 0 0 0 0 0 0 -9.8500 -0.2257 0.0312 C 0 0 0 0 0 0 -9.5587 1.1968 0.0434 N 0 0 0 0 0 0 -10.4928 2.2398 0.0552 C 0 0 0 0 0 0 -11.9029 2.1923 0.0561 C 0 0 0 0 0 0 -12.6503 3.3843 0.0692 C 0 0 0 0 0 0 -11.9914 4.6273 0.0812 C 0 0 0 0 0 0 -10.5844 4.6793 0.0796 C 0 0 0 0 0 0 -9.8113 3.4953 0.0664 C 0 0 0 0 0 0 -8.4053 3.2003 0.0600 C 0 0 0 0 0 0 -8.2921 1.7848 0.0463 C 0 0 0 0 0 0 -7.0972 1.1198 0.0359 N 0 0 0 0 0 0 -6.0789 1.9822 0.0399 C 0 0 0 0 0 0 -6.1188 3.3269 0.0535 N 0 0 0 0 0 0 -7.3038 3.9615 0.0640 N 0 0 0 0 0 0 -4.8491 1.3640 0.0286 N 0 0 0 0 0 0 -3.6684 1.9770 0.0301 N 0 0 0 0 0 0 -2.6191 1.2354 0.0173 C 0 0 0 0 0 0 -1.2615 1.8048 0.0175 C 0 0 0 0 0 0 -0.1475 0.9362 0.0031 C 0 0 0 0 0 0 1.1628 1.4559 0.0030 C 0 0 0 0 0 0 1.3701 2.8475 0.0171 C 0 0 0 0 0 0 0.2674 3.7210 0.0314 C 0 0 0 0 0 0 -1.0433 3.2030 0.0316 C 0 0 0 0 0 0 2.6287 3.3439 0.0169 F 0 0 0 0 0 0 -9.3343 -0.5582 -2.0570 H 0 0 0 0 0 0 -10.3903 -1.7936 -1.3774 H 0 0 0 0 0 0 -11.0426 -0.2107 -1.7952 H 0 0 0 0 0 0 -8.9928 -0.7661 0.4350 H 0 0 0 0 0 0 -10.6840 -0.4168 0.7068 H 0 0 0 0 0 0 -12.4164 1.2422 0.0453 H 0 0 0 0 0 0 -13.7302 3.3458 0.0696 H 0 0 0 0 0 0 -12.5644 5.5435 0.0911 H 0 0 0 0 0 0 -10.0814 5.6357 0.0881 H 0 0 0 0 0 0 -4.9245 0.3612 0.0178 H 0 0 0 0 0 0 -2.7117 0.1478 0.0059 H 0 0 0 0 0 0 -0.2896 -0.1347 -0.0078 H 0 0 0 0 0 0 2.0132 0.7904 -0.0080 H 0 0 0 0 0 0 0.4288 4.7887 0.0423 H 0 0 0 0 0 0 -1.8810 3.8869 0.0427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03898151 > 24.9736 > 0.000100435 > 1 > ZINC03898151-2298 $$$$ ZINC03899028 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.8079 7.0144 0.8085 C 0 0 0 0 0 0 -2.6538 7.9938 0.6740 C 0 0 0 0 0 0 -1.2102 7.4702 0.8405 C 0 0 2 0 0 0 -0.1615 8.3634 0.1026 C 0 0 2 0 0 0 0.7777 8.2738 0.6512 H 0 0 0 0 0 0 -0.5663 9.8258 0.2004 C 0 0 0 0 0 0 -1.8607 10.1755 0.3782 C 0 0 0 0 0 0 -2.8949 9.2309 0.4661 N 0 0 0 0 0 0 -2.3813 11.8676 0.5046 S 0 0 0 0 0 0 -4.1816 11.8002 0.7283 C 0 0 0 0 0 0 0.4828 10.7945 0.1562 C 0 0 0 0 0 0 1.3676 11.5414 0.1350 N 0 0 0 0 0 0 0.1226 7.9552 -1.3443 C 0 0 0 0 0 0 -0.8169 8.2165 -2.3681 C 0 0 0 0 0 0 -0.5586 7.8090 -3.6906 C 0 0 0 0 0 0 0.6400 7.1394 -4.0004 C 0 0 0 0 0 0 1.5808 6.8783 -2.9866 C 0 0 0 0 0 0 1.3244 7.2860 -1.6636 C 0 0 0 0 0 0 -1.0468 5.9411 0.6721 C 0 0 0 0 0 0 -0.7872 5.2651 1.6662 O 0 0 0 0 0 0 -1.2063 5.4238 -0.5611 N 0 0 0 0 0 0 -1.1357 4.0706 -0.9826 C 0 0 0 0 0 0 -0.8339 3.8315 -2.3402 C 0 0 0 0 0 0 -0.7699 2.5152 -2.8364 C 0 0 0 0 0 0 -1.0170 1.4262 -1.9795 C 0 0 0 0 0 0 -1.3317 1.6562 -0.6269 C 0 0 0 0 0 0 -1.3958 2.9720 -0.1287 C 0 0 0 0 0 0 -3.6804 6.3850 1.6900 H 0 0 0 0 0 0 -4.7529 7.5484 0.9155 H 0 0 0 0 0 0 -3.8789 6.3791 -0.0743 H 0 0 0 0 0 0 -1.0108 7.6381 1.9005 H 0 0 0 0 0 0 -4.6545 11.3117 -0.1238 H 0 0 0 0 0 0 -4.4338 11.2468 1.6329 H 0 0 0 0 0 0 -4.5865 12.8079 0.8163 H 0 0 0 0 0 0 -1.7421 8.7328 -2.1505 H 0 0 0 0 0 0 -1.2777 8.0165 -4.4705 H 0 0 0 0 0 0 0.8412 6.8311 -5.0166 H 0 0 0 0 0 0 2.5025 6.3660 -3.2237 H 0 0 0 0 0 0 2.0557 7.0722 -0.8963 H 0 0 0 0 0 0 -1.2546 6.1061 -1.3055 H 0 0 0 0 0 0 -0.6393 4.6561 -3.0109 H 0 0 0 0 0 0 -0.5303 2.3410 -3.8753 H 0 0 0 0 0 0 -0.9674 0.4156 -2.3590 H 0 0 0 0 0 0 -1.5261 0.8227 0.0324 H 0 0 0 0 0 0 -1.6506 3.1169 0.9108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 3 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03899028 > 4_S_6_13_3_5 > 32.001 > 8.78701e-05 > 1 > 3_S_19_2_4_31 > 4_S_6_13_3_5 > 3_S_19_2_4_31 > 4_S_6_13_3_5 > ZINC03899028-2299 $$$$ ZINC03899028 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.6559 6.9466 0.8330 C 0 0 0 0 0 0 -2.4697 7.8209 0.4494 C 0 0 0 0 0 0 -1.2112 7.3553 0.2144 C 0 0 0 0 0 0 -0.0674 8.3115 -0.1053 C 0 0 2 0 0 0 0.7851 7.9929 0.4986 H 0 0 0 0 0 0 -0.3856 9.7685 0.3054 C 0 0 1 0 0 0 -1.8732 10.0820 0.2837 C 0 0 0 0 0 0 -2.7764 9.1839 0.3442 N 0 0 0 0 0 0 -2.3182 11.8210 0.1336 S 0 0 0 0 0 0 -4.1322 11.7870 0.1851 C 0 0 0 0 0 0 0.1460 10.0845 1.6408 C 0 0 0 0 0 0 0.5696 10.3337 2.6892 N 0 0 0 0 0 0 0.3681 8.2274 -1.5649 C 0 0 0 0 0 0 -0.5501 8.5016 -2.6032 C 0 0 0 0 0 0 -0.1454 8.4173 -3.9491 C 0 0 0 0 0 0 1.1780 8.0565 -4.2655 C 0 0 0 0 0 0 2.0964 7.7799 -3.2349 C 0 0 0 0 0 0 1.6933 7.8651 -1.8884 C 0 0 0 0 0 0 -0.8716 5.9406 0.3365 C 0 0 0 0 0 0 -0.0449 5.5048 1.1349 O 0 0 0 0 0 0 -1.5135 5.1915 -0.5785 N 0 0 0 0 0 0 -1.4714 3.7864 -0.7831 C 0 0 0 0 0 0 -1.9045 3.3017 -2.0362 C 0 0 0 0 0 0 -1.9112 1.9192 -2.3049 C 0 0 0 0 0 0 -1.4920 1.0072 -1.3185 C 0 0 0 0 0 0 -1.0696 1.4801 -0.0620 C 0 0 0 0 0 0 -1.0620 2.8622 0.2086 C 0 0 0 0 0 0 -3.3907 6.2485 1.6283 H 0 0 0 0 0 0 -4.4868 7.5515 1.1990 H 0 0 0 0 0 0 -4.0141 6.3779 -0.0250 H 0 0 0 0 0 0 0.1293 10.4559 -0.3658 H 0 0 0 0 0 0 -4.5275 11.1961 -0.6414 H 0 0 0 0 0 0 -4.4783 11.3483 1.1215 H 0 0 0 0 0 0 -4.5305 12.7983 0.1094 H 0 0 0 0 0 0 -1.5702 8.7775 -2.3761 H 0 0 0 0 0 0 -0.8499 8.6293 -4.7406 H 0 0 0 0 0 0 1.4894 7.9906 -5.2982 H 0 0 0 0 0 0 3.1116 7.4995 -3.4770 H 0 0 0 0 0 0 2.4087 7.6432 -1.1086 H 0 0 0 0 0 0 -2.0647 5.7147 -1.2391 H 0 0 0 0 0 0 -2.2280 3.9856 -2.8073 H 0 0 0 0 0 0 -2.2375 1.5578 -3.2693 H 0 0 0 0 0 0 -1.4960 -0.0538 -1.5236 H 0 0 0 0 0 0 -0.7514 0.7829 0.6995 H 0 0 0 0 0 0 -0.7433 3.1895 1.1873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 6 11 1 0 0 0 6 31 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 3 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03899028 > 4_R_3_13_6_5 > 6_R_7_11_4_31 > 29.1482 > 0.000113946 > 1 > 4_R_3_13_6_5 > 6_R_7_11_4_31 > 4_R_3_13_6_5 > 6_R_7_11_4_31 > ZINC03899028-2300 $$$$ ZINC03899028 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.6088 7.6537 0.2074 C 0 0 0 0 0 0 -3.3594 8.1484 0.1829 C 0 0 0 0 0 0 -2.2279 7.4402 -0.5751 C 0 0 1 0 0 0 -0.9208 8.2773 -0.6185 C 0 0 2 0 0 0 -0.3261 8.0103 0.2590 H 0 0 0 0 0 0 -1.1666 9.7960 -0.5101 C 0 0 2 0 0 0 -2.1866 10.1244 0.5735 C 0 0 0 0 0 0 -3.1684 9.3632 0.8405 N 0 0 0 0 0 0 -2.0155 11.6885 1.4613 S 0 0 0 0 0 0 -3.3883 11.6472 2.6484 C 0 0 0 0 0 0 0.1017 10.5214 -0.3112 C 0 0 0 0 0 0 1.1009 11.0880 -0.1603 N 0 0 0 0 0 0 -0.1071 7.9382 -1.8672 C 0 0 0 0 0 0 -0.5812 8.2725 -3.1559 C 0 0 0 0 0 0 0.1665 7.9283 -4.2983 C 0 0 0 0 0 0 1.3910 7.2477 -4.1611 C 0 0 0 0 0 0 1.8684 6.9125 -2.8801 C 0 0 0 0 0 0 1.1225 7.2572 -1.7370 C 0 0 0 0 0 0 -1.9035 6.0076 -0.1076 C 0 0 0 0 0 0 -1.8983 5.7422 1.0925 O 0 0 0 0 0 0 -1.6122 5.1259 -1.0809 N 0 0 0 0 0 0 -1.2528 3.7577 -0.9667 C 0 0 0 0 0 0 -0.5039 3.1938 -2.0218 C 0 0 0 0 0 0 -0.1303 1.8364 -1.9858 C 0 0 0 0 0 0 -0.5105 1.0291 -0.8972 C 0 0 0 0 0 0 -1.2678 1.5806 0.1535 C 0 0 0 0 0 0 -1.6422 2.9379 0.1195 C 0 0 0 0 0 0 -1.5810 10.1693 -1.4451 H 0 0 0 0 0 0 -5.4044 8.1633 0.7323 H 0 0 0 0 0 0 -4.8570 6.7235 -0.2828 H 0 0 0 0 0 0 -2.6250 7.3683 -1.5883 H 0 0 0 0 0 0 -4.3438 11.5875 2.1269 H 0 0 0 0 0 0 -3.2974 10.7818 3.3056 H 0 0 0 0 0 0 -3.3838 12.5482 3.2609 H 0 0 0 0 0 0 -1.5213 8.7900 -3.2823 H 0 0 0 0 0 0 -0.1969 8.1886 -5.2823 H 0 0 0 0 0 0 1.9674 6.9873 -5.0374 H 0 0 0 0 0 0 2.8103 6.3935 -2.7726 H 0 0 0 0 0 0 1.5018 6.9897 -0.7602 H 0 0 0 0 0 0 -1.5282 5.5204 -2.0049 H 0 0 0 0 0 0 -0.2000 3.7999 -2.8632 H 0 0 0 0 0 0 0.4498 1.4143 -2.7935 H 0 0 0 0 0 0 -0.2235 -0.0123 -0.8681 H 0 0 0 0 0 0 -1.5647 0.9632 0.9888 H 0 0 0 0 0 0 -2.2322 3.3308 0.9346 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 6 11 1 0 0 0 6 28 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 3 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03899028 > 4_R_13_6_3_5 > 6_S_7_11_4_28 > 21.33 > 0.000131806 > 1 > 3_R_19_2_4_31 > 4_R_13_6_3_5 > 6_S_7_11_4_28 > 3_R_19_2_4_31 > 4_R_13_6_3_5 > 6_S_7_11_4_28 > ZINC03899028-2301 $$$$ ZINC03899028 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.3331 7.1846 1.6099 C 0 0 0 0 0 0 -2.3637 7.8637 0.9727 C 0 0 0 0 0 0 -0.9073 7.3681 0.9388 C 0 0 2 0 0 0 0.0562 8.3722 0.2417 C 0 0 2 0 0 0 1.0057 8.2796 0.7720 H 0 0 0 0 0 0 -0.3941 9.8340 0.4309 C 0 0 1 0 0 0 -1.8830 10.0009 0.1837 C 0 0 0 0 0 0 -2.7400 9.0872 0.4159 N 0 0 0 0 0 0 -2.3955 11.5799 -0.5145 S 0 0 0 0 0 0 -4.1979 11.4088 -0.6422 C 0 0 0 0 0 0 -0.0806 10.3309 1.7798 C 0 0 0 0 0 0 0.1717 10.7201 2.8406 N 0 0 0 0 0 0 0.3925 8.0664 -1.2247 C 0 0 0 0 0 0 -0.6103 8.0566 -2.2224 C 0 0 0 0 0 0 -0.2834 7.7660 -3.5606 C 0 0 0 0 0 0 1.0482 7.4812 -3.9149 C 0 0 0 0 0 0 2.0520 7.4858 -2.9289 C 0 0 0 0 0 0 1.7258 7.7771 -1.5906 C 0 0 0 0 0 0 -0.6315 5.9070 0.5271 C 0 0 0 0 0 0 0.3577 5.3414 0.9890 O 0 0 0 0 0 0 -1.4985 5.3453 -0.3346 N 0 0 0 0 0 0 -1.4837 4.0475 -0.9114 C 0 0 0 0 0 0 -2.2279 3.8586 -2.0957 C 0 0 0 0 0 0 -2.2771 2.5951 -2.7159 C 0 0 0 0 0 0 -1.5877 1.5056 -2.1516 C 0 0 0 0 0 0 -0.8521 1.6815 -0.9646 C 0 0 0 0 0 0 -0.8016 2.9444 -0.3432 C 0 0 0 0 0 0 0.1607 10.4778 -0.2516 H 0 0 0 0 0 0 -4.3462 7.5593 1.6563 H 0 0 0 0 0 0 -3.1323 6.2454 2.1066 H 0 0 0 0 0 0 -0.6363 7.3967 1.9963 H 0 0 0 0 0 0 -4.4577 10.5754 -1.2953 H 0 0 0 0 0 0 -4.6340 11.2284 0.3407 H 0 0 0 0 0 0 -4.6347 12.3189 -1.0522 H 0 0 0 0 0 0 -1.6413 8.2602 -1.9759 H 0 0 0 0 0 0 -1.0549 7.7573 -4.3168 H 0 0 0 0 0 0 1.2995 7.2538 -4.9409 H 0 0 0 0 0 0 3.0738 7.2591 -3.1975 H 0 0 0 0 0 0 2.5099 7.7628 -0.8466 H 0 0 0 0 0 0 -2.2151 5.9666 -0.6745 H 0 0 0 0 0 0 -2.7608 4.6837 -2.5451 H 0 0 0 0 0 0 -2.8433 2.4618 -3.6262 H 0 0 0 0 0 0 -1.6237 0.5358 -2.6268 H 0 0 0 0 0 0 -0.3247 0.8470 -0.5260 H 0 0 0 0 0 0 -0.2375 3.0423 0.5723 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 3 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03899028 > 4_R_13_6_3_5 > 21.1807 > 0.000140867 > 1 > 3_S_19_2_4_31 > 4_R_13_6_3_5 > 6_R_7_11_4_28 > 3_S_19_2_4_31 > 4_R_13_6_3_5 > 6_R_7_11_4_28 > ZINC03899028-2302 $$$$ ZINC03899115 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.6971 5.2026 -1.5139 C 0 0 0 0 0 0 1.1671 4.8968 -0.1052 C 0 0 0 0 0 0 0.4316 3.6358 -0.0696 N 0 0 0 0 0 0 1.0465 2.3535 -0.0232 C 0 0 0 0 0 0 2.3924 1.9411 -0.0006 C 0 0 0 0 0 0 2.6840 0.5544 0.0426 C 0 0 0 0 0 0 1.6486 -0.4296 0.0742 C 0 0 0 0 0 0 0.2904 -0.0191 0.0413 C 0 0 0 0 0 0 0.0818 1.3611 -0.0036 C 0 0 0 0 0 0 -1.1325 2.0110 -0.0385 C 0 0 0 0 0 0 -2.3045 1.2324 -0.0284 C 0 0 0 0 0 0 -2.1743 -0.1790 0.0192 C 0 0 0 0 0 0 -0.8948 -0.7980 0.0544 C 0 0 0 0 0 0 -0.9162 3.4843 -0.0815 C 0 0 0 0 0 0 -1.7944 4.3455 -0.1212 O 0 0 0 0 0 0 1.9133 -1.8270 0.0883 N 0 0 0 0 0 0 3.0004 -2.4779 0.5346 C 0 0 0 0 0 0 3.9792 -1.9266 1.0346 O 0 0 0 0 0 0 2.8554 -3.9136 0.3619 C 0 0 0 0 0 0 3.8271 -4.7507 0.7783 C 0 0 0 0 0 0 3.8250 -6.2204 0.6706 C 0 0 0 0 0 0 2.7631 -6.9421 0.0754 C 0 0 0 0 0 0 2.8089 -8.3485 -0.0012 C 0 0 0 0 0 0 3.9136 -9.0487 0.5154 C 0 0 0 0 0 0 4.9739 -8.3417 1.1093 C 0 0 0 0 0 0 4.9283 -6.9358 1.1858 C 0 0 0 0 0 0 3.9555 -10.3991 0.4410 F 0 0 0 0 0 0 2.3716 4.4212 -1.8655 H 0 0 0 0 0 0 0.8803 5.2879 -2.2317 H 0 0 0 0 0 0 2.2464 6.1443 -1.5257 H 0 0 0 0 0 0 0.5212 5.7098 0.2316 H 0 0 0 0 0 0 1.9922 4.8474 0.6058 H 0 0 0 0 0 0 3.1938 2.6651 -0.0210 H 0 0 0 0 0 0 3.7237 0.2623 0.0423 H 0 0 0 0 0 0 -3.2752 1.7074 -0.0541 H 0 0 0 0 0 0 -3.0641 -0.7923 0.0319 H 0 0 0 0 0 0 -0.8388 -1.8746 0.0988 H 0 0 0 0 0 0 1.1536 -2.4084 -0.2205 H 0 0 0 0 0 0 1.9656 -4.3059 -0.1028 H 0 0 0 0 0 0 4.7075 -4.3224 1.2407 H 0 0 0 0 0 0 1.9014 -6.4377 -0.3316 H 0 0 0 0 0 0 1.9971 -8.8959 -0.4565 H 0 0 0 0 0 0 5.8212 -8.8813 1.5055 H 0 0 0 0 0 0 5.7514 -6.4079 1.6458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03899115 > 55.6492 > 7.89179e-05 > 1 > ZINC03899115-2303 $$$$ ZINC03902733 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -0.5623 0.8299 0.4018 C 0 0 0 0 0 0 0.4817 1.3297 -0.3949 C 0 0 0 0 0 0 0.6088 2.7156 -0.6068 C 0 0 0 0 0 0 -0.3040 3.6329 -0.0251 C 0 0 0 0 0 0 -1.3736 3.1121 0.7516 C 0 0 0 0 0 0 -1.4903 1.7204 0.9703 C 0 0 0 0 0 0 -2.3967 4.0307 1.3148 C 0 0 0 0 0 0 -3.2506 3.6610 2.1274 O 0 0 0 0 0 0 -2.3512 5.4133 0.7722 C 0 0 0 0 0 0 -3.4325 6.2920 1.0112 C 0 0 0 0 0 0 -3.4319 7.5874 0.4642 C 0 0 0 0 0 0 -2.3511 8.0052 -0.3307 C 0 0 0 0 0 0 -1.2668 7.1381 -0.5632 C 0 0 0 0 0 0 -1.2383 5.8342 -0.0041 C 0 0 0 0 0 0 -0.1823 4.9851 -0.1730 N 0 0 0 0 0 0 1.1462 5.5522 -0.4800 C 0 0 0 0 0 0 1.5054 5.7351 -1.9648 C 0 0 0 0 0 0 0.7783 5.2641 -2.8366 O 0 0 0 0 0 0 2.6438 6.4089 -2.1987 N 0 0 0 0 0 0 3.2533 6.7582 -3.4349 C 0 0 0 0 0 0 2.5652 6.7621 -4.6806 C 0 0 0 0 0 0 3.2251 7.1388 -5.8707 C 0 0 0 0 0 0 4.5754 7.5163 -5.7951 C 0 0 0 0 0 0 5.2514 7.5251 -4.5833 C 0 0 0 0 0 0 4.6118 7.1540 -3.3884 C 0 0 0 0 0 0 6.6795 7.9670 -4.7502 C 0 0 0 0 0 0 6.8666 8.0373 -6.2852 C 0 0 0 0 0 0 5.4620 7.9502 -6.9295 C 0 0 0 0 0 0 -0.6605 -0.2341 0.5645 H 0 0 0 0 0 0 1.1873 0.6501 -0.8500 H 0 0 0 0 0 0 1.4159 3.0519 -1.2386 H 0 0 0 0 0 0 -2.3047 1.3316 1.5658 H 0 0 0 0 0 0 -4.2744 5.9662 1.6063 H 0 0 0 0 0 0 -4.2647 8.2528 0.6429 H 0 0 0 0 0 0 -2.3525 8.9931 -0.7678 H 0 0 0 0 0 0 -0.4670 7.4980 -1.1906 H 0 0 0 0 0 0 1.2508 6.5158 0.0209 H 0 0 0 0 0 0 1.9223 4.9403 -0.0183 H 0 0 0 0 0 0 3.1594 6.6706 -1.3752 H 0 0 0 0 0 0 1.5240 6.4856 -4.7488 H 0 0 0 0 0 0 2.6993 7.1371 -6.8142 H 0 0 0 0 0 0 5.1610 7.1693 -2.4587 H 0 0 0 0 0 0 6.8093 8.9473 -4.2905 H 0 0 0 0 0 0 7.3718 7.2664 -4.2822 H 0 0 0 0 0 0 7.4273 8.9157 -6.6057 H 0 0 0 0 0 0 7.4387 7.1631 -6.5987 H 0 0 0 0 0 0 5.4293 7.2388 -7.7555 H 0 0 0 0 0 0 5.1307 8.9235 -7.2931 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03902733 > 26.1476 > 0.000101594 > 1 > ZINC03902733-2304 $$$$ ZINC03904609 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 6.5715 7.7941 -4.4861 C 0 0 0 0 0 0 5.8745 7.3145 -3.2298 C 0 0 0 0 0 0 4.9897 6.2222 -3.2817 C 0 0 0 0 0 0 4.3436 5.7772 -2.1133 C 0 0 0 0 0 0 4.5646 6.4138 -0.8653 C 0 0 0 0 0 0 5.4854 7.4943 -0.8186 C 0 0 0 0 0 0 6.1237 7.9448 -1.9963 C 0 0 0 0 0 0 5.8063 8.1392 0.4808 C 0 0 0 0 0 0 6.4665 9.1800 0.5653 O 0 0 0 0 0 0 5.3251 7.3962 1.6744 C 0 0 0 0 0 0 5.8052 7.7496 2.9562 C 0 0 0 0 0 0 5.4012 7.0264 4.0924 C 0 0 0 0 0 0 4.5202 5.9413 3.9483 C 0 0 0 0 0 0 4.0307 5.5916 2.6756 C 0 0 0 0 0 0 4.4098 6.3208 1.5189 C 0 0 0 0 0 0 3.9185 6.0360 0.2772 N 0 0 0 0 0 0 2.6206 5.3412 0.1655 C 0 0 0 0 0 0 2.6490 3.8038 0.1164 C 0 0 0 0 0 0 3.7224 3.2070 0.0759 O 0 0 0 0 0 0 1.4449 3.2077 0.1047 N 0 0 0 0 0 0 1.1237 1.8231 0.0696 C 0 0 0 0 0 0 2.0323 0.7946 0.4224 C 0 0 0 0 0 0 1.6306 -0.5549 0.3785 C 0 0 0 0 0 0 0.3213 -0.8905 -0.0089 C 0 0 0 0 0 0 -0.5902 0.1247 -0.3498 C 0 0 0 0 0 0 -0.1921 1.4752 -0.3071 C 0 0 0 0 0 0 -0.0636 -2.1870 -0.0495 F 0 0 0 0 0 0 6.7707 8.8650 -4.4363 H 0 0 0 0 0 0 7.5212 7.2734 -4.6110 H 0 0 0 0 0 0 5.9583 7.6072 -5.3682 H 0 0 0 0 0 0 4.8036 5.7149 -4.2172 H 0 0 0 0 0 0 3.6864 4.9266 -2.2004 H 0 0 0 0 0 0 6.8201 8.7705 -1.9463 H 0 0 0 0 0 0 6.4986 8.5718 3.0675 H 0 0 0 0 0 0 5.7775 7.2954 5.0693 H 0 0 0 0 0 0 4.2195 5.3713 4.8152 H 0 0 0 0 0 0 3.3681 4.7431 2.6122 H 0 0 0 0 0 0 2.0898 5.6990 -0.7178 H 0 0 0 0 0 0 1.9755 5.6458 0.9911 H 0 0 0 0 0 0 0.6610 3.8387 0.0736 H 0 0 0 0 0 0 3.0419 1.0132 0.7366 H 0 0 0 0 0 0 2.3274 -1.3357 0.6447 H 0 0 0 0 0 0 -1.5953 -0.1385 -0.6439 H 0 0 0 0 0 0 -0.9086 2.2380 -0.5739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03904609 > 9.67277 > 0.000100671 > 1 > ZINC03904609-2305 $$$$ ZINC03907161 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -1.2362 2.8812 6.5928 C 0 0 0 0 0 0 -0.2472 2.1438 5.9138 C 0 0 0 0 0 0 0.8202 2.8111 5.2827 C 0 0 0 0 0 0 0.9029 4.2198 5.3260 C 0 0 0 0 0 0 -0.0920 4.9552 6.0060 C 0 0 0 0 0 0 -1.1586 4.2866 6.6381 C 0 0 0 0 0 0 2.0576 4.9358 4.6431 C 0 0 0 0 0 0 1.9667 4.8862 3.1522 C 0 0 0 0 0 0 1.2791 5.8193 2.4186 N 0 0 0 0 0 0 1.4534 5.3082 1.2133 C 0 0 0 0 0 0 2.1840 4.1936 1.1932 N 0 0 0 0 0 0 2.5589 3.9079 2.4613 N 0 0 0 0 0 0 2.5262 3.3783 0.0339 C 0 0 2 0 0 0 3.6132 3.2915 0.0165 H 0 0 0 0 0 0 2.0955 4.1065 -1.2489 C 0 0 0 0 0 0 1.3567 5.2465 -1.2078 C 0 0 0 0 0 0 0.9876 5.8138 0.0078 N 0 0 0 0 0 0 0.8804 5.9966 -2.4417 C 0 0 0 0 0 0 0.8667 5.0844 -3.6771 C 0 0 0 0 0 0 2.1886 4.3150 -3.8305 C 0 0 0 0 0 0 2.5734 3.5685 -2.5494 C 0 0 0 0 0 0 3.3110 2.5890 -2.6500 O 0 0 0 0 0 0 1.9150 2.0076 0.1435 C 0 0 0 0 0 0 2.5565 0.7979 0.0584 C 0 0 0 0 0 0 1.6787 -0.3159 0.2034 C 0 0 0 0 0 0 0.3753 0.0580 0.3980 C 0 0 0 0 0 0 0.1999 1.7904 0.4039 S 0 0 0 0 0 0 -2.0558 2.3690 7.0756 H 0 0 0 0 0 0 -0.3080 1.0659 5.8731 H 0 0 0 0 0 0 1.5714 2.2395 4.7548 H 0 0 0 0 0 0 -0.0455 6.0343 6.0408 H 0 0 0 0 0 0 -1.9196 4.8526 7.1554 H 0 0 0 0 0 0 2.9962 4.4820 4.9629 H 0 0 0 0 0 0 2.0948 5.9776 4.9622 H 0 0 0 0 0 0 0.4391 6.6590 0.0527 H 0 0 0 0 0 0 -0.1114 6.4201 -2.2746 H 0 0 0 0 0 0 1.5581 6.8341 -2.6151 H 0 0 0 0 0 0 0.0446 4.3714 -3.5926 H 0 0 0 0 0 0 0.6701 5.6723 -4.5740 H 0 0 0 0 0 0 2.1176 3.5993 -4.6498 H 0 0 0 0 0 0 2.9979 5.0021 -4.0768 H 0 0 0 0 0 0 3.6173 0.6775 -0.1086 H 0 0 0 0 0 0 2.0318 -1.3362 0.1586 H 0 0 0 0 0 0 -0.4912 -0.5719 0.5378 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC03907161 > 13_R_11_23_15_14 > 26.8427 > 9.28578e-05 > 1 > 13_R_11_23_15_14 > 13_R_11_23_15_14 > ZINC03907161-2306 $$$$ ZINC03907650 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.0744 7.3378 0.0436 C 0 0 0 0 0 0 0.5715 5.9242 0.0384 C 0 0 0 0 0 0 -0.1870 4.7202 0.0476 C 0 0 0 0 0 0 0.7791 3.7527 0.0309 C 0 0 0 0 0 0 2.0237 4.3553 0.0280 N 0 0 0 0 0 0 1.8779 5.6997 0.0152 N 0 0 0 0 0 0 3.3172 3.7764 0.0089 C 0 0 0 0 0 0 3.6241 2.6648 0.8262 C 0 0 0 0 0 0 4.9090 2.0887 0.7868 C 0 0 0 0 0 0 5.8966 2.6245 -0.0623 C 0 0 0 0 0 0 5.6014 3.7416 -0.8673 C 0 0 0 0 0 0 4.3163 4.3175 -0.8294 C 0 0 0 0 0 0 0.6182 2.4075 -0.0105 N 0 0 0 0 0 0 -0.4971 1.6731 0.0844 C 0 0 0 0 0 0 -1.6431 2.1106 0.2023 O 0 0 0 0 0 0 -0.2251 0.1983 0.0279 C 0 0 0 0 0 0 -1.2827 -0.7512 0.0558 C 0 0 0 0 0 0 -0.6399 -1.9549 -0.0080 C 0 0 0 0 0 0 0.7063 -1.7592 -0.0683 O 0 0 0 0 0 0 0.9643 -0.3839 -0.0438 N 0 0 0 0 0 0 -1.1422 -3.3276 -0.0196 C 0 0 0 0 0 0 -2.5305 -3.5852 0.0478 C 0 0 0 0 0 0 -3.0190 -4.9073 0.0370 C 0 0 0 0 0 0 -2.1231 -5.9886 -0.0414 C 0 0 0 0 0 0 -0.7393 -5.7467 -0.1089 C 0 0 0 0 0 0 -0.2528 -4.4240 -0.0980 C 0 0 0 0 0 0 -2.5913 -7.2579 -0.0517 F 0 0 0 0 0 0 0.3942 7.8670 -0.8540 H 0 0 0 0 0 0 -1.0141 7.3745 0.0827 H 0 0 0 0 0 0 0.4577 7.8829 0.9062 H 0 0 0 0 0 0 -1.2608 4.6008 0.0543 H 0 0 0 0 0 0 2.8853 2.2576 1.5004 H 0 0 0 0 0 0 5.1397 1.2390 1.4134 H 0 0 0 0 0 0 6.8831 2.1842 -0.0901 H 0 0 0 0 0 0 6.3600 4.1599 -1.5129 H 0 0 0 0 0 0 4.0917 5.1766 -1.4455 H 0 0 0 0 0 0 1.4578 1.8534 -0.1105 H 0 0 0 0 0 0 -2.3419 -0.5549 0.1141 H 0 0 0 0 0 0 -3.2321 -2.7665 0.1085 H 0 0 0 0 0 0 -4.0810 -5.0967 0.0888 H 0 0 0 0 0 0 -0.0533 -6.5788 -0.1692 H 0 0 0 0 0 0 0.8132 -4.2548 -0.1507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03907650 > 2.97693 > 5.7563e-05 > 1 > ZINC03907650-2307 $$$$ ZINC03908001 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.4639 6.9277 8.1489 C 0 0 0 0 0 0 -0.6777 7.0848 6.9771 O 0 0 0 0 0 0 0.0886 8.2239 6.8349 C 0 0 0 0 0 0 0.0419 9.2990 7.7605 C 0 0 0 0 0 0 0.8200 10.4544 7.5646 C 0 0 0 0 0 0 1.6547 10.5550 6.4399 C 0 0 0 0 0 0 1.7094 9.4957 5.5168 C 0 0 0 0 0 0 0.9384 8.3256 5.7004 C 0 0 0 0 0 0 1.0538 7.2557 4.7077 C 0 0 0 0 0 0 1.3371 7.3011 3.3711 C 0 0 0 0 0 0 1.3382 5.9353 2.9789 C 0 0 0 0 0 0 1.0903 5.1241 3.9971 N 0 0 0 0 0 0 0.9132 5.9607 5.1059 O 0 0 0 0 0 0 1.6003 5.5341 1.5562 C 0 0 0 0 0 0 1.8280 6.3601 0.6718 O 0 0 0 0 0 0 1.5620 4.2168 1.3467 N 0 0 0 0 0 0 1.7730 3.5743 0.0616 C 0 0 0 0 0 0 1.4017 2.1009 0.0883 C 0 0 0 0 0 0 0.2194 1.6673 0.7299 C 0 0 0 0 0 0 -0.1175 0.2992 0.7462 C 0 0 0 0 0 0 0.7208 -0.6415 0.1196 C 0 0 0 0 0 0 1.8960 -0.2142 -0.5259 C 0 0 0 0 0 0 2.2354 1.1534 -0.5438 C 0 0 0 0 0 0 0.3961 -1.9551 0.1354 F 0 0 0 0 0 0 -1.9586 5.9569 8.1198 H 0 0 0 0 0 0 -0.8494 6.9566 9.0497 H 0 0 0 0 0 0 -2.2407 7.6905 8.2131 H 0 0 0 0 0 0 -0.5914 9.2665 8.6333 H 0 0 0 0 0 0 0.7732 11.2649 8.2777 H 0 0 0 0 0 0 2.2539 11.4411 6.2857 H 0 0 0 0 0 0 2.3604 9.5788 4.6589 H 0 0 0 0 0 0 1.5109 8.1671 2.7522 H 0 0 0 0 0 0 1.3806 3.6457 2.1608 H 0 0 0 0 0 0 2.8182 3.6969 -0.2275 H 0 0 0 0 0 0 1.1726 4.0700 -0.7039 H 0 0 0 0 0 0 -0.4392 2.3791 1.2068 H 0 0 0 0 0 0 -1.0204 -0.0337 1.2366 H 0 0 0 0 0 0 2.5343 -0.9405 -1.0070 H 0 0 0 0 0 0 3.1400 1.4681 -1.0440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03908001 > 9.63343 > 6.19338e-05 > 1 > ZINC03908001-2308 $$$$ ZINC03908021 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.4583 6.9243 8.1493 C 0 0 0 0 0 0 -0.6741 7.0828 6.9765 O 0 0 0 0 0 0 0.0892 8.2237 6.8327 C 0 0 0 0 0 0 0.0412 9.2991 7.7580 C 0 0 0 0 0 0 0.8161 10.4563 7.5605 C 0 0 0 0 0 0 1.6491 10.5585 6.4347 C 0 0 0 0 0 0 1.7051 9.4990 5.5119 C 0 0 0 0 0 0 0.9372 8.3271 5.6971 C 0 0 0 0 0 0 1.0539 7.2570 4.7046 C 0 0 0 0 0 0 1.3354 7.3026 3.3676 C 0 0 0 0 0 0 1.3393 5.9366 2.9759 C 0 0 0 0 0 0 1.0948 5.1252 3.9948 N 0 0 0 0 0 0 0.9170 5.9618 5.1035 O 0 0 0 0 0 0 1.6004 5.5355 1.5531 C 0 0 0 0 0 0 1.8249 6.3616 0.6681 O 0 0 0 0 0 0 1.5652 4.2180 1.3443 N 0 0 0 0 0 0 1.7757 3.5753 0.0592 C 0 0 0 0 0 0 1.4082 2.1011 0.0876 C 0 0 0 0 0 0 0.2270 1.6656 0.7296 C 0 0 0 0 0 0 -0.1068 0.2969 0.7481 C 0 0 0 0 0 0 0.7342 -0.6430 0.1230 C 0 0 0 0 0 0 1.9087 -0.2134 -0.5232 C 0 0 0 0 0 0 2.2443 1.1549 -0.5429 C 0 0 0 0 0 0 0.3246 -2.3180 0.1456 Cl 0 0 0 0 0 0 -0.8427 6.9550 9.0493 H 0 0 0 0 0 0 -2.2369 7.6852 8.2142 H 0 0 0 0 0 0 -1.9506 5.9523 8.1213 H 0 0 0 0 0 0 -0.5909 9.2654 8.6316 H 0 0 0 0 0 0 0.7683 11.2670 8.2733 H 0 0 0 0 0 0 2.2459 11.4460 6.2793 H 0 0 0 0 0 0 2.3548 9.5833 4.6531 H 0 0 0 0 0 0 1.5062 8.1688 2.7482 H 0 0 0 0 0 0 1.3862 3.6468 2.1588 H 0 0 0 0 0 0 2.8202 3.7004 -0.2317 H 0 0 0 0 0 0 1.1728 4.0689 -0.7057 H 0 0 0 0 0 0 -0.4333 2.3768 1.2053 H 0 0 0 0 0 0 -1.0098 -0.0344 1.2398 H 0 0 0 0 0 0 2.5511 -0.9365 -1.0041 H 0 0 0 0 0 0 3.1482 1.4716 -1.0432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03908021 > 9.85175 > 9.96606e-05 > 1 > ZINC03908021-2309 $$$$ ZINC03911582 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 -0.0212 1.2216 -0.0294 C 0 0 0 0 0 0 -0.7055 1.6563 1.2251 C 0 0 0 0 0 0 -0.0345 1.8982 2.3494 N 0 0 0 0 0 0 -1.0394 2.2567 3.2263 C 0 0 0 0 0 0 -0.9781 2.6297 4.5852 C 0 0 0 0 0 0 -2.1563 2.9549 5.2917 C 0 0 0 0 0 0 -3.4106 2.9102 4.6467 C 0 0 0 0 0 0 -3.4947 2.5404 3.2891 C 0 0 0 0 0 0 -2.3146 2.2192 2.5922 C 0 0 0 0 0 0 -2.0490 1.8240 1.2857 N 0 0 0 0 0 0 -3.0295 1.6326 0.2270 C 0 0 0 0 0 0 -3.6442 0.2257 0.2629 C 0 0 0 0 0 0 -4.6466 0.0337 -0.8237 C 0 0 0 0 0 0 -4.3042 -0.4077 -2.0719 N 0 0 0 0 0 0 -5.4906 -0.3659 -2.6804 C 0 0 0 0 0 0 -5.7537 -0.7465 -4.0604 C 0 0 0 0 0 0 -4.7522 -1.2225 -4.9303 C 0 0 0 0 0 0 -5.0889 -1.5710 -6.2540 C 0 0 0 0 0 0 -6.4200 -1.4433 -6.7026 C 0 0 0 0 0 0 -7.4216 -0.9672 -5.8320 C 0 0 0 0 0 0 -7.0845 -0.6189 -4.5084 C 0 0 0 0 0 0 -8.0696 -0.1371 -3.6095 N 0 0 0 0 0 0 -9.0205 -0.0461 -3.9325 H 0 0 0 0 0 0 -7.8302 0.2206 -2.3216 C 0 0 0 0 0 0 -9.0776 0.7764 -1.3726 S 0 0 0 0 0 0 -6.4532 0.0856 -1.8603 N 0 0 0 0 0 0 -5.9220 0.3646 -0.6454 N 0 0 0 0 0 0 -0.4731 0.3066 -0.4119 H 0 0 0 0 0 0 1.0346 1.0290 0.1629 H 0 0 0 0 0 0 -0.0965 2.0012 -0.7871 H 0 0 0 0 0 0 -0.0164 2.6609 5.0729 H 0 0 0 0 0 0 -2.0970 3.2393 6.3335 H 0 0 0 0 0 0 -4.3087 3.1603 5.1963 H 0 0 0 0 0 0 -4.4508 2.5030 2.7891 H 0 0 0 0 0 0 -3.8126 2.3838 0.3390 H 0 0 0 0 0 0 -2.5645 1.8193 -0.7413 H 0 0 0 0 0 0 -2.8666 -0.5315 0.1610 H 0 0 0 0 0 0 -4.1263 0.0483 1.2252 H 0 0 0 0 0 0 -3.7339 -1.3187 -4.5805 H 0 0 0 0 0 0 -4.3246 -1.9368 -6.9252 H 0 0 0 0 0 0 -6.6725 -1.7121 -7.7186 H 0 0 0 0 0 0 -8.4376 -0.8744 -6.1884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 27 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC03911582 > 18.7949 > 0.000129994 > 1 > ZINC03911582-2310 $$$$ ZINC03941646 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 0.0805 10.5012 4.3185 C 0 0 0 0 0 0 -0.7939 11.4257 3.7167 C 0 0 0 0 0 0 -0.9436 11.4454 2.3162 C 0 0 0 0 0 0 -0.2235 10.5409 1.5037 C 0 0 0 0 0 0 0.6560 9.6194 2.1173 C 0 0 0 0 0 0 0.8063 9.5991 3.5179 C 0 0 0 0 0 0 -0.4010 10.5810 0.0491 C 0 0 0 0 0 0 -0.6342 11.7078 -0.6395 N 0 0 0 0 0 0 -0.7549 11.4108 -1.9845 N 0 0 0 0 0 0 -0.6056 10.0945 -2.1025 C 0 0 0 0 0 0 -0.3826 9.5316 -0.8343 N 0 0 0 0 0 0 -0.1962 8.2129 -0.5429 N 0 0 0 0 0 0 -0.2331 7.4344 -1.6187 C 0 0 0 0 0 0 -0.4457 7.8490 -2.9725 C 0 0 0 0 0 0 -0.6288 9.1971 -3.1942 C 0 0 0 0 0 0 -0.4421 6.7655 -4.0490 C 0 0 0 0 0 0 -0.7016 7.1207 -5.5253 C 0 0 0 0 0 0 -1.4292 5.7836 -5.6775 C 0 0 0 0 0 0 -1.6339 5.7987 -4.1615 C 0 0 0 0 0 0 -0.0445 6.1104 -1.3433 N 0 0 0 0 0 0 -0.0618 5.4251 -0.0663 C 0 0 0 0 0 0 -0.0881 3.9171 -0.2529 C 0 0 0 0 0 0 -0.0041 3.0600 0.8567 C 0 0 0 0 0 0 -0.0346 1.6721 0.6396 C 0 0 0 0 0 0 -0.1485 1.1987 -0.6782 C 0 0 0 0 0 0 -0.2273 2.1329 -1.7246 C 0 0 0 0 0 0 -0.1992 3.4652 -1.5264 N 0 0 0 0 0 0 0.1969 10.4871 5.3927 H 0 0 0 0 0 0 -1.3495 12.1225 4.3275 H 0 0 0 0 0 0 -1.6153 12.1604 1.8620 H 0 0 0 0 0 0 1.2281 8.9258 1.5188 H 0 0 0 0 0 0 1.4819 8.8923 3.9774 H 0 0 0 0 0 0 -0.7917 9.6006 -4.1850 H 0 0 0 0 0 0 0.4926 6.2029 -3.9841 H 0 0 0 0 0 0 -1.3787 7.9643 -5.6654 H 0 0 0 0 0 0 0.1967 7.2229 -6.1355 H 0 0 0 0 0 0 -0.7722 4.9771 -6.0081 H 0 0 0 0 0 0 -2.3480 5.8244 -6.2638 H 0 0 0 0 0 0 -1.4925 4.8328 -3.6751 H 0 0 0 0 0 0 -2.5801 6.2569 -3.8682 H 0 0 0 0 0 0 -0.1352 5.4357 -2.0971 H 0 0 0 0 0 0 -0.9390 5.7323 0.5044 H 0 0 0 0 0 0 0.8207 5.7068 0.5089 H 0 0 0 0 0 0 0.0822 3.4590 1.8568 H 0 0 0 0 0 0 0.0281 0.9830 1.4692 H 0 0 0 0 0 0 -0.1754 0.1396 -0.8864 H 0 0 0 0 0 0 -0.3160 1.8021 -2.7489 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 33 1 0 0 0 16 19 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 M END > ZINC03941646 > -40.6231 > 6.85027e-05 > 1 > ZINC03941646-2311 $$$$ ZINC03942840 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -5.1825 1.2263 -0.7475 C 0 0 0 0 0 0 -6.1080 2.2792 -0.8771 C 0 0 0 0 0 0 -5.6794 3.6153 -0.7532 C 0 0 0 0 0 0 -4.3241 3.9111 -0.4921 C 0 0 0 0 0 0 -3.3995 2.8491 -0.3721 C 0 0 0 0 0 0 -3.8274 1.5129 -0.4960 C 0 0 0 0 0 0 -3.9498 5.2024 -0.4000 N 0 0 0 0 0 0 -3.0662 5.9059 0.3781 C 0 0 0 0 0 0 -2.2472 5.2509 1.1856 N 0 0 0 0 0 0 -1.4229 5.9887 1.9440 C 0 0 0 0 0 0 -1.4246 7.3867 1.8885 C 0 0 0 0 0 0 -2.3410 7.9623 1.0003 C 0 0 0 0 0 0 -3.1532 7.2137 0.2378 N 0 0 0 0 0 0 -2.4294 9.4266 0.8748 C 0 0 0 0 0 0 -3.5179 10.2010 0.6763 C 0 0 0 0 0 0 -3.0347 11.5622 0.4587 C 0 0 0 0 0 0 -3.6721 12.5647 0.1412 O 0 0 0 0 0 0 -1.6968 11.4965 0.5456 N 0 0 0 0 0 0 -1.3061 10.2121 0.7949 N 0 0 0 0 0 0 -0.0620 9.9637 0.0832 C 0 0 0 0 0 0 0.1766 11.2031 -0.7889 C 0 0 0 0 0 0 -0.7049 12.2847 -0.1580 C 0 0 0 0 0 0 -4.9402 9.7934 0.7335 C 0 0 0 0 0 0 -5.8570 10.2840 -0.2234 C 0 0 0 0 0 0 -7.2068 9.8825 -0.1849 C 0 0 0 0 0 0 -7.6487 8.9879 0.8071 C 0 0 0 0 0 0 -6.7424 8.4973 1.7649 C 0 0 0 0 0 0 -5.3928 8.8994 1.7309 C 0 0 0 0 0 0 -8.9443 8.5980 0.8391 F 0 0 0 0 0 0 -5.5108 0.2011 -0.8417 H 0 0 0 0 0 0 -7.1484 2.0631 -1.0710 H 0 0 0 0 0 0 -6.4052 4.4094 -0.8534 H 0 0 0 0 0 0 -2.3551 3.0514 -0.1845 H 0 0 0 0 0 0 -3.1125 0.7094 -0.3977 H 0 0 0 0 0 0 -4.5670 5.8432 -0.8685 H 0 0 0 0 0 0 -0.7552 5.4564 2.6052 H 0 0 0 0 0 0 -0.7710 7.9846 2.5050 H 0 0 0 0 0 0 -0.1112 9.0533 -0.5164 H 0 0 0 0 0 0 0.7399 9.8432 0.8126 H 0 0 0 0 0 0 -0.1695 11.0024 -1.8037 H 0 0 0 0 0 0 1.2274 11.4883 -0.8442 H 0 0 0 0 0 0 -1.1458 12.9499 -0.9029 H 0 0 0 0 0 0 -0.1517 12.8874 0.5629 H 0 0 0 0 0 0 -5.5301 10.9693 -0.9925 H 0 0 0 0 0 0 -7.9059 10.2587 -0.9167 H 0 0 0 0 0 0 -7.0855 7.8101 2.5237 H 0 0 0 0 0 0 -4.7091 8.5118 2.4713 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03942840 > -87.1814 > 0.000119513 > 1 > ZINC03942840-2312 $$$$ ZINC03948698 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.9875 -0.9574 -2.6238 C 0 0 0 0 0 0 2.9734 0.4817 -2.8412 N 0 0 0 0 0 0 3.2008 1.3828 -1.8822 C 0 0 0 0 0 0 3.4346 1.0650 -0.7184 O 0 0 0 0 0 0 3.0975 2.7952 -2.3150 C 0 0 0 0 0 0 3.4414 3.3381 -3.5310 C 0 0 0 0 0 0 3.1780 4.7294 -3.4315 C 0 0 0 0 0 0 2.6792 4.9962 -2.2062 C 0 0 0 0 0 0 2.6266 3.8197 -1.4712 N 0 0 0 0 0 0 2.1302 3.6937 -0.1017 C 0 0 0 0 0 0 0.7254 3.1121 -0.0733 C 0 0 0 0 0 0 0.4873 1.8538 0.5200 C 0 0 0 0 0 0 -0.8139 1.3146 0.5413 C 0 0 0 0 0 0 -1.8831 2.0321 -0.0296 C 0 0 0 0 0 0 -1.6508 3.2876 -0.6227 C 0 0 0 0 0 0 -0.3505 3.8267 -0.6433 C 0 0 0 0 0 0 -2.9577 4.1658 -1.3255 Cl 0 0 0 0 0 0 2.2786 6.3067 -1.8444 C 0 0 0 0 0 0 2.3932 7.3034 -2.7481 C 0 0 0 0 0 0 2.9341 7.0714 -4.1024 C 0 0 0 0 0 0 3.0320 7.9893 -4.9167 O 0 0 0 0 0 0 3.3159 5.7827 -4.3924 N 0 0 0 0 0 0 3.9085 5.4164 -5.6387 C 0 0 0 0 0 0 5.2049 4.8517 -5.6745 C 0 0 0 0 0 0 5.7855 4.4798 -6.9025 C 0 0 0 0 0 0 5.0772 4.6721 -8.1040 C 0 0 0 0 0 0 3.7890 5.2397 -8.0775 C 0 0 0 0 0 0 3.2065 5.6114 -6.8503 C 0 0 0 0 0 0 3.9607 -1.2822 -2.2522 H 0 0 0 0 0 0 2.2300 -1.2431 -1.8922 H 0 0 0 0 0 0 2.7818 -1.4855 -3.5548 H 0 0 0 0 0 0 2.7519 0.8304 -3.7608 H 0 0 0 0 0 0 3.8355 2.7991 -4.3801 H 0 0 0 0 0 0 2.1161 4.6715 0.3771 H 0 0 0 0 0 0 2.8229 3.0995 0.4932 H 0 0 0 0 0 0 1.3053 1.2929 0.9520 H 0 0 0 0 0 0 -0.9909 0.3495 0.9935 H 0 0 0 0 0 0 -2.8817 1.6207 -0.0155 H 0 0 0 0 0 0 -0.1828 4.7878 -1.1065 H 0 0 0 0 0 0 1.8821 6.4965 -0.8591 H 0 0 0 0 0 0 2.0877 8.3046 -2.4843 H 0 0 0 0 0 0 5.7606 4.7081 -4.7588 H 0 0 0 0 0 0 6.7775 4.0525 -6.9230 H 0 0 0 0 0 0 5.5246 4.3918 -9.0467 H 0 0 0 0 0 0 3.2477 5.3965 -8.9991 H 0 0 0 0 0 0 2.2202 6.0532 -6.8418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 22 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03948698 > 39.0055 > 4.31025e-05 > 1 > ZINC03948698-2313 $$$$ ZINC03955812 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -11.0064 2.2995 4.0540 C 0 0 0 0 0 0 -10.2339 2.9299 5.0469 C 0 0 0 0 0 0 -8.9254 3.3611 4.7549 C 0 0 0 0 0 0 -8.3766 3.1720 3.4678 C 0 0 0 0 0 0 -9.1583 2.5299 2.4759 C 0 0 0 0 0 0 -10.4667 2.0995 2.7699 C 0 0 0 0 0 0 -7.0445 3.6224 3.2594 N 0 0 0 0 0 0 -6.3450 3.7344 2.1213 C 0 0 0 0 0 0 -6.8039 3.6163 0.9888 O 0 0 0 0 0 0 -5.0856 4.1385 2.3536 N 0 0 0 0 0 0 -4.0638 4.4430 1.3569 C 0 0 0 0 0 0 -3.2173 3.3236 1.9858 C 0 0 0 0 0 0 -4.0973 3.5149 3.2305 C 0 0 0 0 0 0 -3.3186 1.9448 1.3113 C 0 0 0 0 0 0 -2.5459 1.8778 -0.0174 C 0 0 0 0 0 0 -1.1318 2.2400 0.1678 N 0 0 0 0 0 0 -0.9484 3.5457 0.8256 C 0 0 0 0 0 0 -1.7216 3.6044 2.1560 C 0 0 0 0 0 0 -0.1346 1.3722 -0.1440 C 0 0 0 0 0 0 -0.3377 0.1897 -0.4158 O 0 0 0 0 0 0 1.2810 1.8758 -0.1754 C 0 0 0 0 0 0 1.6390 3.0026 -0.9525 C 0 0 0 0 0 0 2.9780 3.4398 -0.9949 C 0 0 0 0 0 0 3.9677 2.7433 -0.2744 C 0 0 0 0 0 0 3.6217 1.6060 0.4789 C 0 0 0 0 0 0 2.2850 1.1695 0.5215 C 0 0 0 0 0 0 4.5755 0.9325 1.1627 F 0 0 0 0 0 0 -12.0110 1.9688 4.2762 H 0 0 0 0 0 0 -10.6458 3.0836 6.0337 H 0 0 0 0 0 0 -8.3497 3.8438 5.5309 H 0 0 0 0 0 0 -8.7773 2.3518 1.4814 H 0 0 0 0 0 0 -11.0552 1.6139 2.0051 H 0 0 0 0 0 0 -6.5348 3.8957 4.0811 H 0 0 0 0 0 0 -3.6412 5.4427 1.4683 H 0 0 0 0 0 0 -4.3540 4.2579 0.3208 H 0 0 0 0 0 0 -4.4084 2.5770 3.6950 H 0 0 0 0 0 0 -3.6815 4.2022 3.9694 H 0 0 0 0 0 0 -4.3615 1.6870 1.1200 H 0 0 0 0 0 0 -2.9460 1.1684 1.9812 H 0 0 0 0 0 0 -2.9845 2.5672 -0.7393 H 0 0 0 0 0 0 -2.6729 0.8853 -0.4536 H 0 0 0 0 0 0 0.0935 3.7758 1.0441 H 0 0 0 0 0 0 -1.2986 4.3281 0.1513 H 0 0 0 0 0 0 -1.5723 4.5860 2.6079 H 0 0 0 0 0 0 -1.2847 2.8919 2.8576 H 0 0 0 0 0 0 0.8866 3.5316 -1.5211 H 0 0 0 0 0 0 3.2485 4.3035 -1.5852 H 0 0 0 0 0 0 4.9964 3.0709 -0.3045 H 0 0 0 0 0 0 2.0310 0.2869 1.0912 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 M END > ZINC03955812 > 41.6484 > 8.3146e-05 > 1 > ZINC03955812-2314 $$$$ ZINC03956139 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -12.1183 3.3880 -2.3634 C 0 0 0 0 0 0 -11.4701 2.8713 -3.5041 C 0 0 0 0 0 0 -11.0585 1.5234 -3.5294 C 0 0 0 0 0 0 -11.2962 0.7009 -2.4105 C 0 0 0 0 0 0 -11.9487 1.2114 -1.2710 C 0 0 0 0 0 0 -12.3594 2.5597 -1.2480 C 0 0 0 0 0 0 -10.7566 -1.0085 -2.4338 S 0 0 0 0 0 0 -10.6317 -1.4427 -3.8329 O 0 0 0 0 0 0 -11.5705 -1.7710 -1.4758 O 0 0 0 0 0 0 -9.1566 -0.9080 -1.7828 N 0 0 0 0 0 0 -9.0110 -0.6645 -0.3360 C 0 0 0 0 0 0 -7.5911 -0.9984 0.1494 C 0 0 0 0 0 0 -6.5148 -0.2363 -0.6263 C 0 0 0 0 0 0 -6.6947 -0.6705 -2.0891 C 0 0 0 0 0 0 -8.0950 -0.3469 -2.6382 C 0 0 0 0 0 0 -6.3955 1.2715 -0.3693 C 0 0 0 0 0 0 -4.9490 1.0959 -0.4754 N 0 0 0 0 0 0 -5.0843 -0.3048 -0.0797 C 0 0 0 0 0 0 -4.0486 1.9431 0.0426 C 0 0 0 0 0 0 -4.3633 2.9428 0.6813 O 0 0 0 0 0 0 -2.8039 1.6258 -0.3401 N 0 0 0 0 0 0 -1.5634 2.2342 0.0024 C 0 0 0 0 0 0 -1.4105 3.1827 1.0444 C 0 0 0 0 0 0 -0.1438 3.7294 1.3300 C 0 0 0 0 0 0 0.9826 3.3327 0.5849 C 0 0 0 0 0 0 0.8418 2.3862 -0.4454 C 0 0 0 0 0 0 -0.4236 1.8389 -0.7324 C 0 0 0 0 0 0 1.9233 1.9989 -1.1612 F 0 0 0 0 0 0 -12.4356 4.4214 -2.3457 H 0 0 0 0 0 0 -11.2918 3.5071 -4.3597 H 0 0 0 0 0 0 -10.5642 1.1127 -4.3980 H 0 0 0 0 0 0 -12.1302 0.5639 -0.4253 H 0 0 0 0 0 0 -12.8614 2.9570 -0.3773 H 0 0 0 0 0 0 -9.7332 -1.2732 0.2101 H 0 0 0 0 0 0 -9.2520 0.3774 -0.1224 H 0 0 0 0 0 0 -7.4279 -2.0742 0.0676 H 0 0 0 0 0 0 -7.5216 -0.7734 1.2145 H 0 0 0 0 0 0 -5.9498 -0.1915 -2.7260 H 0 0 0 0 0 0 -6.5142 -1.7420 -2.1882 H 0 0 0 0 0 0 -8.1897 -0.7517 -3.6470 H 0 0 0 0 0 0 -8.2354 0.7310 -2.7204 H 0 0 0 0 0 0 -6.7302 1.5850 0.6228 H 0 0 0 0 0 0 -6.8316 1.9026 -1.1441 H 0 0 0 0 0 0 -4.4377 -0.9995 -0.6174 H 0 0 0 0 0 0 -5.0253 -0.4650 0.9999 H 0 0 0 0 0 0 -2.7590 0.8423 -0.9688 H 0 0 0 0 0 0 -2.2487 3.5070 1.6438 H 0 0 0 0 0 0 -0.0385 4.4541 2.1241 H 0 0 0 0 0 0 1.9551 3.7500 0.8014 H 0 0 0 0 0 0 -0.5036 1.1147 -1.5291 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 50 1 0 0 0 M END > ZINC03956139 > 23.0746 > 0.000116304 > 1 > ZINC03956139-2315 $$$$ ZINC03956147 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.6873 -0.4582 0.1816 C 0 0 0 0 0 0 3.9012 -0.4437 -0.9867 C 0 0 0 0 0 0 2.6514 0.2059 -0.9875 C 0 0 0 0 0 0 2.1740 0.8353 0.1854 C 0 0 0 0 0 0 2.9735 0.8290 1.3474 C 0 0 0 0 0 0 4.2240 0.1803 1.3482 C 0 0 0 0 0 0 0.9744 1.5050 0.2076 O 0 0 0 0 0 0 -0.1950 0.8540 -0.0100 C 0 0 0 0 0 0 -0.2779 -0.3572 -0.2205 O 0 0 0 0 0 0 -1.2801 1.7432 0.0377 N 0 0 0 0 0 0 -1.1730 3.1908 0.2930 C 0 0 0 0 0 0 -2.1140 3.6114 1.4358 C 0 0 0 0 0 0 -3.5743 3.2321 1.1678 C 0 0 0 0 0 0 -3.5884 1.7097 0.9443 C 0 0 0 0 0 0 -2.6489 1.2632 -0.1901 C 0 0 0 0 0 0 -4.6128 3.7608 2.1687 C 0 0 0 0 0 0 -5.4704 4.0521 1.0226 N 0 0 0 0 0 0 -4.3249 4.0695 0.1187 C 0 0 0 0 0 0 -6.6973 3.5711 0.7664 C 0 0 0 0 0 0 -7.0240 3.1241 -0.3286 O 0 0 0 0 0 0 -7.5320 3.7690 1.7968 N 0 0 0 0 0 0 -8.8898 3.3727 1.9514 C 0 0 0 0 0 0 -9.6086 3.9454 3.0236 C 0 0 0 0 0 0 -10.9530 3.5938 3.2539 C 0 0 0 0 0 0 -11.5898 2.6588 2.4163 C 0 0 0 0 0 0 -10.8817 2.0743 1.3507 C 0 0 0 0 0 0 -9.5378 2.4257 1.1185 C 0 0 0 0 0 0 -11.4947 1.1686 0.5529 F 0 0 0 0 0 0 5.6458 -0.9576 0.1821 H 0 0 0 0 0 0 4.2554 -0.9315 -1.8833 H 0 0 0 0 0 0 2.0545 0.2126 -1.8881 H 0 0 0 0 0 0 2.6245 1.3211 2.2434 H 0 0 0 0 0 0 4.8280 0.1732 2.2439 H 0 0 0 0 0 0 -0.1658 3.5281 0.5366 H 0 0 0 0 0 0 -1.4454 3.7165 -0.6230 H 0 0 0 0 0 0 -2.0267 4.6883 1.5859 H 0 0 0 0 0 0 -1.7734 3.1580 2.3679 H 0 0 0 0 0 0 -4.5980 1.3653 0.7146 H 0 0 0 0 0 0 -3.3078 1.1932 1.8633 H 0 0 0 0 0 0 -2.9980 1.6554 -1.1457 H 0 0 0 0 0 0 -2.6954 0.1764 -0.2805 H 0 0 0 0 0 0 -4.9879 2.9973 2.8531 H 0 0 0 0 0 0 -4.2959 4.6546 2.7088 H 0 0 0 0 0 0 -3.9145 5.0685 -0.0356 H 0 0 0 0 0 0 -4.4763 3.5603 -0.8351 H 0 0 0 0 0 0 -7.1235 4.2793 2.5604 H 0 0 0 0 0 0 -9.1375 4.6656 3.6770 H 0 0 0 0 0 0 -11.4969 4.0409 4.0731 H 0 0 0 0 0 0 -12.6203 2.3841 2.5873 H 0 0 0 0 0 0 -9.0277 1.9482 0.2955 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 50 1 0 0 0 M END > ZINC03956147 > 43.2049 > 9.12913e-05 > 1 > ZINC03956147-2316 $$$$ ZINC03956282 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.0002 3.3598 -1.0189 C 0 0 0 0 0 0 -1.2626 2.8346 -0.6808 C 0 0 0 0 0 0 -1.3632 1.6307 0.0604 C 0 0 0 0 0 0 -0.1778 0.9630 0.4405 C 0 0 0 0 0 0 1.0835 1.4892 0.1014 C 0 0 0 0 0 0 1.1738 2.6885 -0.6273 C 0 0 0 0 0 0 2.2098 0.8384 0.4757 F 0 0 0 0 0 0 -2.5987 1.0279 0.4296 N 0 0 0 0 0 0 -3.8445 1.5197 0.3695 C 0 0 0 0 0 0 -4.1366 2.6836 0.1112 O 0 0 0 0 0 0 -4.7516 0.6129 0.7664 N 0 0 0 0 0 0 -4.9760 -0.7165 0.2030 C 0 0 0 0 0 0 -6.3968 -0.2519 -0.1512 C 0 0 0 0 0 0 -6.1873 0.8224 0.9292 C 0 0 0 0 0 0 -6.5814 0.2745 -1.5885 C 0 0 0 0 0 0 -7.9892 0.8478 -1.8252 C 0 0 0 0 0 0 -9.0048 -0.1778 -1.5475 N 0 0 0 0 0 0 -8.9241 -0.6765 -0.1678 C 0 0 0 0 0 0 -7.5246 -1.2637 0.0969 C 0 0 0 0 0 0 -9.9362 -0.6379 -2.4214 C 0 0 0 0 0 0 -10.9052 -1.3042 -2.0552 O 0 0 0 0 0 0 -9.7920 -0.3473 -3.8692 C 0 0 0 0 0 0 -10.7530 -0.1131 -4.8156 C 0 0 0 0 0 0 -10.0779 0.0517 -6.0576 C 0 0 0 0 0 0 -8.7505 -0.1193 -5.7875 C 0 0 0 0 0 0 -8.5606 -0.3784 -4.4647 O 0 0 0 0 0 0 0.0659 4.2800 -1.5808 H 0 0 0 0 0 0 -2.1395 3.3753 -1.0058 H 0 0 0 0 0 0 -0.2187 0.0414 1.0013 H 0 0 0 0 0 0 2.1435 3.0886 -0.8847 H 0 0 0 0 0 0 -2.5491 0.0927 0.7958 H 0 0 0 0 0 0 -4.3674 -0.9656 -0.6685 H 0 0 0 0 0 0 -4.9411 -1.5128 0.9487 H 0 0 0 0 0 0 -6.5523 0.5414 1.9183 H 0 0 0 0 0 0 -6.5484 1.8144 0.6511 H 0 0 0 0 0 0 -5.8477 1.0508 -1.8103 H 0 0 0 0 0 0 -6.3919 -0.5212 -2.3106 H 0 0 0 0 0 0 -8.0601 1.2834 -2.8203 H 0 0 0 0 0 0 -8.1605 1.6866 -1.1496 H 0 0 0 0 0 0 -9.6750 -1.4387 0.0477 H 0 0 0 0 0 0 -9.1273 0.1456 0.5194 H 0 0 0 0 0 0 -7.3820 -2.1439 -0.5321 H 0 0 0 0 0 0 -7.4844 -1.6301 1.1235 H 0 0 0 0 0 0 -11.8157 -0.0705 -4.6242 H 0 0 0 0 0 0 -10.5100 0.2563 -7.0267 H 0 0 0 0 0 0 -7.8530 -0.1010 -6.3896 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 M END > ZINC03956282 > 52.8362 > 8.16773e-05 > 1 > ZINC03956282-2317 $$$$ ZINC03958803 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.3562 6.6851 1.1964 C 0 0 0 0 0 0 3.1818 6.1023 0.4377 C 0 0 0 0 0 0 3.1774 4.7410 0.0744 C 0 0 0 0 0 0 2.0871 4.1997 -0.6334 C 0 0 0 0 0 0 0.9871 5.0149 -0.9829 C 0 0 0 0 0 0 1.0016 6.3784 -0.6263 C 0 0 0 0 0 0 2.0913 6.9205 0.0817 C 0 0 0 0 0 0 -0.0784 4.5400 -1.6548 N 0 0 0 0 0 0 -0.4026 3.1765 -2.0597 C 0 0 2 0 0 0 0.4806 2.6190 -2.3735 H 0 0 0 0 0 0 -1.3992 3.1849 -3.1866 C 0 0 0 0 0 0 -2.5358 2.5319 -2.7848 C 0 0 0 0 0 0 -3.6483 2.4516 -3.6308 C 0 0 0 0 0 0 -3.5143 3.0904 -4.8849 C 0 0 0 0 0 0 -2.3086 3.7674 -5.1938 C 0 0 0 0 0 0 -1.2497 3.8394 -4.3519 N 0 0 0 0 0 0 -2.3713 2.0406 -1.4004 C 0 0 0 0 0 0 -3.2286 1.3982 -0.7971 O 0 0 0 0 0 0 -1.1421 2.4540 -0.9894 N 0 0 0 0 0 0 -0.4675 2.2065 0.2944 C 0 0 0 0 0 0 -1.1569 1.2776 1.2830 C 0 0 0 0 0 0 -1.9838 1.8082 2.2962 C 0 0 0 0 0 0 -2.6275 0.9467 3.2064 C 0 0 0 0 0 0 -2.4479 -0.4457 3.1072 C 0 0 0 0 0 0 -1.6246 -0.9783 2.0976 C 0 0 0 0 0 0 -0.9796 -0.1193 1.1859 C 0 0 0 0 0 0 -3.0646 -1.2723 3.9840 F 0 0 0 0 0 0 5.1062 7.0591 0.4991 H 0 0 0 0 0 0 4.0377 7.5105 1.8338 H 0 0 0 0 0 0 4.8227 5.9317 1.8317 H 0 0 0 0 0 0 4.0124 4.1061 0.3328 H 0 0 0 0 0 0 2.1230 3.1574 -0.9069 H 0 0 0 0 0 0 0.1739 7.0223 -0.8855 H 0 0 0 0 0 0 2.0843 7.9672 0.3490 H 0 0 0 0 0 0 -0.6257 5.2160 -2.1741 H 0 0 0 0 0 0 -4.5551 1.9439 -3.3345 H 0 0 0 0 0 0 -4.3265 3.0759 -5.5964 H 0 0 0 0 0 0 -2.1970 4.2724 -6.1419 H 0 0 0 0 0 0 0.5231 1.8017 0.0909 H 0 0 0 0 0 0 -0.3074 3.1672 0.7845 H 0 0 0 0 0 0 -2.1360 2.8749 2.3735 H 0 0 0 0 0 0 -3.2645 1.3494 3.9794 H 0 0 0 0 0 0 -1.4950 -2.0475 2.0238 H 0 0 0 0 0 0 -0.3574 -0.5384 0.4090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03958803 > 9_S_19_8_11_10 > -22.6899 > 8.81565e-05 > 1 > 9_S_19_8_11_10 > 9_S_19_8_11_10 > ZINC03958803-2318 $$$$ ZINC03959965 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.7501 4.6143 1.6117 C 0 0 0 0 0 0 7.3597 4.2724 0.1646 C 0 0 1 0 0 0 7.3174 5.2029 -0.4069 H 0 0 0 0 0 0 8.4017 3.3693 -0.4785 C 0 0 0 0 0 0 8.5161 2.0148 -0.0965 C 0 0 0 0 0 0 9.4889 1.1911 -0.6934 C 0 0 0 0 0 0 10.3513 1.7134 -1.6766 C 0 0 0 0 0 0 10.2466 3.0680 -2.0715 C 0 0 0 0 0 0 9.2726 3.8882 -1.4597 C 0 0 0 0 0 0 11.1048 3.6258 -3.0554 N 0 0 0 0 0 0 11.7444 2.9223 -3.9931 C 0 0 0 0 0 0 12.4636 3.6852 -4.8069 N 0 0 0 0 0 0 12.1902 4.9203 -4.2815 C 0 0 0 0 0 0 11.3677 4.9403 -3.2314 N 0 0 0 0 0 0 6.0433 3.6473 0.1138 N 0 0 0 0 0 0 4.8772 4.3026 0.1615 C 0 0 0 0 0 0 4.8091 5.5216 0.3016 O 0 0 0 0 0 0 3.7472 3.4000 0.0273 C 0 0 0 0 0 0 2.4862 3.8779 0.0630 C 0 0 0 0 0 0 1.2418 3.0927 -0.0608 C 0 0 0 0 0 0 1.2498 1.6910 -0.2607 C 0 0 0 0 0 0 0.0424 0.9735 -0.3727 C 0 0 0 0 0 0 -1.1895 1.6476 -0.2856 C 0 0 0 0 0 0 -1.2097 3.0403 -0.0864 C 0 0 0 0 0 0 -0.0040 3.7585 0.0256 C 0 0 0 0 0 0 -0.0539 5.0985 0.2180 F 0 0 0 0 0 0 7.8008 3.7242 2.2388 H 0 0 0 0 0 0 8.7260 5.0997 1.6445 H 0 0 0 0 0 0 7.0320 5.3002 2.0629 H 0 0 0 0 0 0 7.8708 1.6072 0.6685 H 0 0 0 0 0 0 9.5809 0.1582 -0.3895 H 0 0 0 0 0 0 11.0999 1.0637 -2.1036 H 0 0 0 0 0 0 9.1942 4.9261 -1.7522 H 0 0 0 0 0 0 11.6840 1.8497 -4.1032 H 0 0 0 0 0 0 12.6049 5.8309 -4.6897 H 0 0 0 0 0 0 6.0229 2.6535 -0.0391 H 0 0 0 0 0 0 3.9263 2.3451 -0.1009 H 0 0 0 0 0 0 2.3474 4.9440 0.1937 H 0 0 0 0 0 0 2.1756 1.1434 -0.3332 H 0 0 0 0 0 0 0.0619 -0.0961 -0.5260 H 0 0 0 0 0 0 -2.1168 1.0996 -0.3713 H 0 0 0 0 0 0 -2.1502 3.5665 -0.0181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03959965 > 2_S_15_4_1_3 > 1.50703 > 8.33844e-05 > 1 > 2_S_15_4_1_3 > 2_S_15_4_1_3 > ZINC03959965-2319 $$$$ ZINC03961480 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 9.9436 7.7310 1.0970 C 0 0 0 0 0 0 11.0145 7.6971 0.1867 C 0 0 0 0 0 0 10.8876 6.9673 -1.0092 C 0 0 0 0 0 0 9.6956 6.2740 -1.2988 C 0 0 0 0 0 0 8.6041 6.2994 -0.3940 C 0 0 0 0 0 0 8.7528 7.0376 0.8050 C 0 0 0 0 0 0 7.3326 5.5945 -0.6735 C 0 0 0 0 0 0 6.7495 5.5475 -1.9559 C 0 0 0 0 0 0 5.5349 4.8625 -2.1395 C 0 0 0 0 0 0 4.9341 4.2313 -1.0348 C 0 0 0 0 0 0 5.5693 4.3632 0.2147 C 0 0 0 0 0 0 6.7360 5.0132 0.3928 N 0 0 0 0 0 0 3.6291 3.5092 -1.1902 C 0 0 0 0 0 0 2.8031 3.9087 -2.0077 O 0 0 0 0 0 0 3.4975 2.3846 -0.4633 N 0 0 0 0 0 0 2.3751 1.5167 -0.3732 C 0 0 0 0 0 0 2.6078 0.1909 0.0452 C 0 0 0 0 0 0 1.5349 -0.7091 0.1811 C 0 0 0 0 0 0 0.2168 -0.3053 -0.1037 C 0 0 0 0 0 0 -0.0306 1.0319 -0.5069 C 0 0 0 0 0 0 1.0463 1.9327 -0.6275 C 0 0 0 0 0 0 -1.2942 1.5199 -0.7274 O 0 0 0 0 0 0 -2.0196 0.8863 -1.7668 C 0 0 0 0 0 0 -2.6303 -0.4326 -1.2909 C 0 0 0 0 0 0 -1.5736 -1.5130 -1.0553 C 0 0 0 0 0 0 -0.7826 -1.2260 0.0860 O 0 0 0 0 0 0 9.6235 5.5734 -2.4564 F 0 0 0 0 0 0 10.0327 8.2872 2.0196 H 0 0 0 0 0 0 11.9310 8.2261 0.4051 H 0 0 0 0 0 0 11.7071 6.9323 -1.7116 H 0 0 0 0 0 0 7.9348 7.0702 1.5106 H 0 0 0 0 0 0 7.2268 6.0335 -2.7943 H 0 0 0 0 0 0 5.0764 4.8196 -3.1174 H 0 0 0 0 0 0 5.1388 3.9280 1.1050 H 0 0 0 0 0 0 4.3164 2.0890 0.0416 H 0 0 0 0 0 0 3.6084 -0.1512 0.2656 H 0 0 0 0 0 0 1.7204 -1.7213 0.5085 H 0 0 0 0 0 0 0.8250 2.9508 -0.9114 H 0 0 0 0 0 0 -1.3912 0.7381 -2.6472 H 0 0 0 0 0 0 -2.8176 1.5648 -2.0689 H 0 0 0 0 0 0 -3.3273 -0.7870 -2.0505 H 0 0 0 0 0 0 -3.2152 -0.2724 -0.3848 H 0 0 0 0 0 0 -0.9469 -1.6523 -1.9383 H 0 0 0 0 0 0 -2.0694 -2.4673 -0.8767 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 26 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03961480 > 5.65008 > 9.60062e-05 > 1 > ZINC03961480-2320 $$$$ ZINC03962417 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.5115 0.9566 -0.9355 C 0 0 0 0 0 0 2.1815 0.8216 -0.2283 C 0 0 0 0 0 0 1.1826 1.7968 -0.3778 C 0 0 0 0 0 0 -0.0414 1.6275 0.2976 C 0 0 0 0 0 0 -0.2020 0.4834 1.1113 C 0 0 0 0 0 0 0.8601 -0.4325 1.1950 C 0 0 0 0 0 0 2.0218 -0.2768 0.5334 N 0 0 0 0 0 0 -1.1272 2.6540 0.1657 C 0 0 0 0 0 0 -0.8514 3.8322 -0.0520 O 0 0 0 0 0 0 -2.3587 2.1277 0.2059 N 0 0 0 0 0 0 -3.6129 2.7677 0.1625 C 0 0 0 0 0 0 -3.8286 4.0856 0.2432 N 0 0 0 0 0 0 -5.2073 4.1848 0.1780 C 0 0 0 0 0 0 -6.0811 5.2989 0.2102 C 0 0 0 0 0 0 -7.4805 5.0724 0.1280 C 0 0 0 0 0 0 -8.0018 3.7644 0.0177 C 0 0 0 0 0 0 -7.1485 2.6403 -0.0168 C 0 0 0 0 0 0 -5.7629 2.8877 0.0648 C 0 0 0 0 0 0 -4.7206 1.9745 0.0650 O 0 0 0 0 0 0 -7.6991 1.2767 -0.1297 C 0 0 0 0 0 0 -7.1470 0.3389 -1.0320 C 0 0 0 0 0 0 -7.6792 -0.9610 -1.1397 C 0 0 0 0 0 0 -8.7746 -1.3410 -0.3445 C 0 0 0 0 0 0 -9.3364 -0.4193 0.5564 C 0 0 0 0 0 0 -8.8021 0.8801 0.6608 C 0 0 0 0 0 0 -9.2864 -2.5894 -0.4459 F 0 0 0 0 0 0 -5.5093 6.5491 0.3223 O 0 0 0 0 0 0 -6.3591 7.6857 0.3432 C 0 0 0 0 0 0 3.4560 0.5057 -1.9260 H 0 0 0 0 0 0 3.7857 2.0057 -1.0464 H 0 0 0 0 0 0 4.3020 0.4578 -0.3740 H 0 0 0 0 0 0 1.3450 2.6707 -0.9944 H 0 0 0 0 0 0 -1.0958 0.3077 1.6902 H 0 0 0 0 0 0 0.7746 -1.3148 1.8120 H 0 0 0 0 0 0 -2.3776 1.1252 0.2803 H 0 0 0 0 0 0 -8.1810 5.8937 0.1465 H 0 0 0 0 0 0 -9.0723 3.6272 -0.0516 H 0 0 0 0 0 0 -6.3089 0.6158 -1.6548 H 0 0 0 0 0 0 -7.2506 -1.6695 -1.8329 H 0 0 0 0 0 0 -10.1767 -0.7138 1.1673 H 0 0 0 0 0 0 -9.2411 1.5730 1.3637 H 0 0 0 0 0 0 -6.9394 7.7671 -0.5768 H 0 0 0 0 0 0 -7.0352 7.6628 1.1988 H 0 0 0 0 0 0 -5.7508 8.5861 0.4289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03962417 > -32.6642 > 0.000106733 > 1 > ZINC03962417-2321 $$$$ ZINC03967893 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.6069 -1.0884 0.7374 C 0 0 0 0 0 0 -3.1206 -1.2919 0.6855 C 0 0 0 0 0 0 -2.3186 -0.3122 0.8658 N 0 0 0 0 0 0 -1.0538 -0.7780 0.7791 N 0 0 0 0 0 0 -1.0264 -2.1010 0.5118 C 0 0 0 0 0 0 -0.0177 -2.7888 0.3594 O 0 0 0 0 0 0 -2.4152 -2.5198 0.4402 C 0 0 0 0 0 0 -2.9959 -3.7269 0.2358 C 0 0 0 0 0 0 -2.4222 -5.0159 -0.0651 C 0 0 0 0 0 0 -1.2200 -5.3239 -0.6442 C 0 0 0 0 0 0 -1.1458 -6.6921 -0.7200 N 0 0 0 0 0 0 -0.3708 -7.2156 -1.1048 H 0 0 0 0 0 0 -2.2334 -7.2976 -0.2147 N 0 0 0 0 0 0 -3.0036 -6.3000 0.2041 C 0 0 0 0 0 0 -4.2828 -6.6166 0.8529 C 0 0 0 0 0 0 -4.7133 -5.8935 1.9874 C 0 0 0 0 0 0 -5.9459 -6.1915 2.6016 C 0 0 0 0 0 0 -6.7589 -7.2189 2.0859 C 0 0 0 0 0 0 -6.3359 -7.9499 0.9593 C 0 0 0 0 0 0 -5.1025 -7.6499 0.3478 C 0 0 0 0 0 0 0.0870 0.0714 0.9243 C 0 0 0 0 0 0 1.2943 -0.3800 1.5129 C 0 0 0 0 0 0 2.3897 0.4933 1.6610 C 0 0 0 0 0 0 2.2891 1.8301 1.2322 C 0 0 0 0 0 0 1.0906 2.2939 0.6597 C 0 0 0 0 0 0 -0.0041 1.4215 0.5114 C 0 0 0 0 0 0 0.9619 3.9337 0.1408 Cl 0 0 0 0 0 0 -4.8604 -0.0477 0.9423 H 0 0 0 0 0 0 -5.0655 -1.3647 -0.2119 H 0 0 0 0 0 0 -5.0512 -1.7022 1.5209 H 0 0 0 0 0 0 -4.0763 -3.7217 0.2505 H 0 0 0 0 0 0 -0.4259 -4.7014 -1.0275 H 0 0 0 0 0 0 -4.0872 -5.1147 2.3972 H 0 0 0 0 0 0 -6.2642 -5.6368 3.4722 H 0 0 0 0 0 0 -7.7028 -7.4513 2.5575 H 0 0 0 0 0 0 -6.9537 -8.7434 0.5647 H 0 0 0 0 0 0 -4.7767 -8.2143 -0.5145 H 0 0 0 0 0 0 1.3932 -1.3980 1.8622 H 0 0 0 0 0 0 3.3067 0.1362 2.1067 H 0 0 0 0 0 0 3.1278 2.5017 1.3450 H 0 0 0 0 0 0 -0.9154 1.7973 0.0704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 41 1 0 0 0 M END > ZINC03967893 > 44.1294 > 7.81089e-05 > 1 > ZINC03967893-2322 $$$$ ZINC03967893 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.5686 -1.0854 0.1588 C 0 0 0 0 0 0 -3.0953 -1.3049 0.3432 C 0 0 0 0 0 0 -2.3006 -0.3163 0.5063 N 0 0 0 0 0 0 -1.0444 -0.7981 0.6336 N 0 0 0 0 0 0 -1.0227 -2.1473 0.5919 C 0 0 0 0 0 0 -0.0403 -2.8637 0.7737 O 0 0 0 0 0 0 -2.3949 -2.5591 0.3604 C 0 0 0 0 0 0 -2.9642 -3.7800 0.2237 C 0 0 0 0 0 0 -2.3665 -5.0914 0.1661 C 0 0 0 0 0 0 -1.0520 -5.5072 -0.2188 C 0 0 0 0 0 0 -0.8807 -6.8205 -0.1564 N 0 0 0 0 0 0 -2.2203 -8.2572 0.4814 H 0 0 0 0 0 0 -2.0606 -7.2764 0.2975 N 0 0 0 0 0 0 -2.9750 -6.2717 0.5085 C 0 0 0 0 0 0 -4.3089 -6.5683 1.0209 C 0 0 0 0 0 0 -4.8655 -5.7920 2.0605 C 0 0 0 0 0 0 -6.1503 -6.0782 2.5624 C 0 0 0 0 0 0 -6.8922 -7.1478 2.0268 C 0 0 0 0 0 0 -6.3468 -7.9295 0.9908 C 0 0 0 0 0 0 -5.0608 -7.6410 0.4926 C 0 0 0 0 0 0 0.0879 0.0526 0.8347 C 0 0 0 0 0 0 1.3782 -0.2806 0.3524 C 0 0 0 0 0 0 2.4653 0.5934 0.5493 C 0 0 0 0 0 0 2.2755 1.8152 1.2214 C 0 0 0 0 0 0 0.9967 2.1640 1.6926 C 0 0 0 0 0 0 -0.0897 1.2906 1.4966 C 0 0 0 0 0 0 0.7593 3.6643 2.5097 Cl 0 0 0 0 0 0 -4.8213 -0.0251 0.1931 H 0 0 0 0 0 0 -4.8971 -1.4774 -0.8036 H 0 0 0 0 0 0 -5.1329 -1.5904 0.9426 H 0 0 0 0 0 0 -4.0341 -3.7719 0.0755 H 0 0 0 0 0 0 -0.2271 -4.9089 -0.5758 H 0 0 0 0 0 0 -4.2961 -4.9761 2.4824 H 0 0 0 0 0 0 -6.5640 -5.4794 3.3611 H 0 0 0 0 0 0 -7.8779 -7.3692 2.4109 H 0 0 0 0 0 0 -6.9155 -8.7497 0.5766 H 0 0 0 0 0 0 -4.6562 -8.2407 -0.3100 H 0 0 0 0 0 0 1.5500 -1.2074 -0.1764 H 0 0 0 0 0 0 3.4452 0.3246 0.1822 H 0 0 0 0 0 0 3.1079 2.4868 1.3736 H 0 0 0 0 0 0 -1.0627 1.5780 1.8664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 32 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 41 1 0 0 0 M END > ZINC03967893 > 44.1954 > 8.11189e-05 > 1 > ZINC03967893-2323 $$$$ ZINC03968170 3D Structure written by MMmdl. 47 52 0 0 1 0 999 V2000 -1.9085 -0.1981 1.0766 C 0 0 0 0 0 0 -2.1048 1.1951 1.0234 C 0 0 0 0 0 0 -1.0639 2.0315 0.5791 C 0 0 0 0 0 0 0.1675 1.4687 0.1907 C 0 0 0 0 0 0 0.3911 0.0604 0.2412 C 0 0 0 0 0 0 -0.6725 -0.7569 0.6909 C 0 0 0 0 0 0 1.7317 -0.1719 -0.2023 C 0 0 0 0 0 0 2.2769 1.0409 -0.5281 C 0 0 0 0 0 0 1.3433 2.0419 -0.2834 N 0 0 0 0 0 0 1.5781 3.4593 -0.4900 C 0 0 0 0 0 0 1.8030 4.1832 0.8269 C 0 0 0 0 0 0 0.9700 5.2754 1.1872 C 0 0 0 0 0 0 1.1632 5.9596 2.4091 C 0 0 0 0 0 0 2.2016 5.5237 3.2466 C 0 0 0 0 0 0 3.0143 4.4644 2.9007 C 0 0 0 0 0 0 2.8443 3.7682 1.6939 C 0 0 0 0 0 0 3.9287 4.2540 3.8809 O 0 0 0 0 0 0 3.6599 5.2150 4.8687 C 0 0 0 0 0 0 2.5794 6.0118 4.4551 O 0 0 0 0 0 0 2.3604 -1.5036 -0.2947 C 0 0 0 0 0 0 3.6136 -1.9387 0.0238 C 0 0 0 0 0 0 3.9563 -3.3210 -0.3275 C 0 0 0 0 0 0 3.1516 -4.1586 -0.9021 N 0 0 0 0 0 0 5.2674 -3.6616 0.0080 N 0 0 0 0 0 0 5.8118 -4.9172 -0.2297 C 0 0 0 0 0 0 7.0942 -5.0820 0.0933 C 0 0 0 0 0 0 7.7974 -3.6293 0.7610 S 0 0 0 0 0 0 6.1880 -2.7865 0.5762 C 0 0 0 0 0 0 5.9112 -1.5684 0.9121 N 0 0 0 0 0 0 4.6129 -1.0771 0.7245 C 0 0 0 0 0 0 4.3481 0.0374 1.1688 O 0 0 0 0 0 0 -2.7067 -0.8414 1.4203 H 0 0 0 0 0 0 -3.0511 1.6207 1.3270 H 0 0 0 0 0 0 -1.2022 3.1007 0.5451 H 0 0 0 0 0 0 -0.5251 -1.8251 0.7409 H 0 0 0 0 0 0 3.2633 1.2756 -0.9016 H 0 0 0 0 0 0 2.4511 3.5933 -1.1298 H 0 0 0 0 0 0 0.7249 3.8792 -1.0241 H 0 0 0 0 0 0 0.1756 5.5924 0.5276 H 0 0 0 0 0 0 0.5345 6.7898 2.6943 H 0 0 0 0 0 0 3.4864 2.9350 1.4470 H 0 0 0 0 0 0 3.4077 4.7143 5.8042 H 0 0 0 0 0 0 4.5404 5.8405 5.0193 H 0 0 0 0 0 0 1.6961 -2.2037 -0.7814 H 0 0 0 0 0 0 3.5821 -5.0533 -1.0646 H 0 0 0 0 0 0 5.1814 -5.6854 -0.6496 H 0 0 0 0 0 0 7.6782 -5.9839 -0.0178 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC03968170 > 61.312 > 0.00012976 > 1 > ZINC03968170-2324 $$$$ ZINC03968684 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 2.7895 15.8211 0.4943 C 0 0 0 0 0 0 2.6611 14.3119 0.4955 C 0 0 0 0 0 0 3.8142 13.5024 0.4703 C 0 0 0 0 0 0 3.6922 12.0999 0.4690 C 0 0 0 0 0 0 2.4209 11.4935 0.4913 C 0 0 0 0 0 0 1.2596 12.3035 0.5140 C 0 0 0 0 0 0 1.3859 13.7109 0.5156 C 0 0 0 0 0 0 -0.0791 11.6620 0.5383 C 0 0 0 0 0 0 -1.1117 12.3368 0.5834 O 0 0 0 0 0 0 -0.0484 10.1750 0.5252 C 0 0 0 0 0 0 1.1249 9.5095 0.4490 C 0 0 0 0 0 0 2.3530 10.1188 0.4879 O 0 0 0 0 0 0 -1.3769 9.5715 0.3557 C 0 0 0 0 0 0 -1.7544 8.3438 0.4824 N 0 0 0 0 0 0 -0.9302 7.4080 1.0148 N 0 0 0 0 0 0 -1.2384 6.1083 1.1193 C 0 0 0 0 0 0 -2.2994 5.6306 0.7255 O 0 0 0 0 0 0 -0.1934 5.3029 1.8008 C 0 0 0 0 0 0 1.1636 5.4224 1.6080 C 0 0 0 0 0 0 2.1097 4.3238 2.5605 S 0 0 0 0 0 0 0.6559 3.6087 3.2466 C 0 0 0 0 0 0 -0.5282 4.2341 2.7298 C 0 0 0 0 0 0 -1.7607 3.7270 3.2135 C 0 0 0 0 0 0 -1.8305 2.6732 4.1444 C 0 0 0 0 0 0 -0.6498 2.0879 4.6312 C 0 0 0 0 0 0 0.5959 2.5569 4.1800 C 0 0 0 0 0 0 2.7885 16.1980 -0.5287 H 0 0 0 0 0 0 1.9601 16.2827 1.0311 H 0 0 0 0 0 0 3.7163 16.1348 0.9756 H 0 0 0 0 0 0 4.7965 13.9522 0.4514 H 0 0 0 0 0 0 4.5790 11.4836 0.4501 H 0 0 0 0 0 0 0.4993 14.3301 0.5324 H 0 0 0 0 0 0 1.2364 8.4476 0.3057 H 0 0 0 0 0 0 -2.1662 10.2849 0.1146 H 0 0 0 0 0 0 -0.0740 7.7482 1.4217 H 0 0 0 0 0 0 1.6801 6.0931 0.9377 H 0 0 0 0 0 0 -2.6786 4.1608 2.8434 H 0 0 0 0 0 0 -2.7926 2.3141 4.4825 H 0 0 0 0 0 0 -0.7013 1.2777 5.3458 H 0 0 0 0 0 0 1.5106 2.1122 4.5429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC03968684 > 13.2743 > 0.00012501 > 1 > ZINC03968684-2325 $$$$ ZINC03968892 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.4654 -12.0295 0.9841 C 0 0 0 0 0 0 -1.2079 -11.2420 1.2881 C 0 0 0 0 0 0 0.0087 -11.9136 1.5247 C 0 0 0 0 0 0 1.1731 -11.1783 1.8165 C 0 0 0 0 0 0 1.1247 -9.7721 1.8687 C 0 0 0 0 0 0 -0.0851 -9.0897 1.6160 C 0 0 0 0 0 0 -1.2515 -9.8333 1.3426 C 0 0 0 0 0 0 -0.1702 -7.6225 1.7014 C 0 0 0 0 0 0 0.5105 -6.6610 1.0182 C 0 0 0 0 0 0 0.2869 -5.2688 1.4083 C 0 0 0 0 0 0 -0.5096 -4.8625 2.3435 N 0 0 0 0 0 0 1.0356 -4.3516 0.6736 N 0 0 0 0 0 0 1.9295 -4.7144 -0.3250 C 0 0 0 0 0 0 2.1483 -5.9314 -0.7088 N 0 0 0 0 0 0 1.4408 -6.9800 -0.1048 C 0 0 0 0 0 0 1.6023 -8.1175 -0.5409 O 0 0 0 0 0 0 2.6881 -3.2136 -0.9570 S 0 0 0 0 0 0 1.6844 -2.3129 0.1915 C 0 0 0 0 0 0 0.9236 -3.0423 0.9257 N 0 0 0 0 0 0 1.6815 -0.8453 0.3295 C 0 0 0 0 0 0 2.9343 -0.2199 0.5022 C 0 0 0 0 0 0 2.9994 1.1788 0.6465 C 0 0 0 0 0 0 1.8183 1.9443 0.6153 C 0 0 0 0 0 0 0.5696 1.3172 0.4351 C 0 0 0 0 0 0 0.4811 -0.0843 0.2851 C 0 0 0 0 0 0 -0.8912 -0.7068 0.0655 C 0 0 0 0 0 0 -3.0075 -12.2421 1.9056 H 0 0 0 0 0 0 -3.1230 -11.4690 0.3190 H 0 0 0 0 0 0 -2.2253 -12.9761 0.4991 H 0 0 0 0 0 0 0.0537 -12.9925 1.4876 H 0 0 0 0 0 0 2.1047 -11.6923 2.0020 H 0 0 0 0 0 0 2.0213 -9.2152 2.0984 H 0 0 0 0 0 0 -2.1840 -9.3157 1.1687 H 0 0 0 0 0 0 -0.8339 -7.3071 2.4944 H 0 0 0 0 0 0 -0.4524 -3.8530 2.3974 H 0 0 0 0 0 0 3.8453 -0.8007 0.5340 H 0 0 0 0 0 0 3.9547 1.6649 0.7838 H 0 0 0 0 0 0 1.8696 3.0181 0.7277 H 0 0 0 0 0 0 -0.3238 1.9249 0.4088 H 0 0 0 0 0 0 -0.8750 -1.4100 -0.7677 H 0 0 0 0 0 0 -1.2186 -1.2354 0.9612 H 0 0 0 0 0 0 -1.6388 0.0531 -0.1637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 35 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03968892 > 45.6234 > 0.000104239 > 1 > ZINC03968892-2326 $$$$ ZINC03968926 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.3775 1.1796 -0.0657 C 0 0 0 0 0 0 -0.9155 1.4248 1.2255 O 0 0 0 0 0 0 -0.1496 1.0970 2.3233 C 0 0 0 0 0 0 1.1443 0.5267 2.2505 C 0 0 0 0 0 0 1.8527 0.2280 3.4293 C 0 0 0 0 0 0 1.2815 0.4898 4.6887 C 0 0 0 0 0 0 -0.0120 1.0537 4.7806 C 0 0 0 0 0 0 -0.7092 1.3544 3.5913 C 0 0 0 0 0 0 -0.6148 1.3332 5.9573 N 0 0 0 0 0 0 -0.1762 1.0336 7.2455 C 0 0 0 0 0 0 -0.7082 1.4904 8.3997 C 0 0 0 0 0 0 -1.8278 2.3786 8.4106 C 0 0 0 0 0 0 -2.7380 3.0920 8.3241 N 0 0 0 0 0 0 -0.1952 1.1270 9.7245 C 0 0 0 0 0 0 -0.7252 1.5535 10.8745 N 0 0 0 0 0 0 -0.0754 1.0809 12.0227 C 0 0 0 0 0 0 0.9851 0.2668 11.7007 C 0 0 0 0 0 0 1.1920 0.0740 9.9818 S 0 0 0 0 0 0 -0.5568 1.4727 13.3570 C 0 0 0 0 0 0 0.0254 0.9057 14.5250 C 0 0 0 0 0 0 -0.4194 1.2697 15.8169 C 0 0 0 0 0 0 -1.4552 2.2103 15.9107 C 0 0 0 0 0 0 -2.0276 2.7673 14.7876 C 0 0 0 0 0 0 -1.6035 2.4218 13.4951 C 0 0 0 0 0 0 -2.9983 3.6402 15.1583 O 0 0 0 0 0 0 -3.0218 3.6154 16.5622 C 0 0 0 0 0 0 -2.0472 2.7143 17.0226 O 0 0 0 0 0 0 -0.1778 0.1184 -0.2196 H 0 0 0 0 0 0 0.5385 1.7485 -0.2306 H 0 0 0 0 0 0 -1.0989 1.4916 -0.8209 H 0 0 0 0 0 0 1.6166 0.3114 1.3041 H 0 0 0 0 0 0 2.8415 -0.2020 3.3678 H 0 0 0 0 0 0 1.8628 0.2574 5.5667 H 0 0 0 0 0 0 -1.6971 1.7888 3.6362 H 0 0 0 0 0 0 -1.4788 1.8551 5.8664 H 0 0 0 0 0 0 0.6640 0.3593 7.2766 H 0 0 0 0 0 0 1.6647 -0.2339 12.3715 H 0 0 0 0 0 0 0.8197 0.1806 14.4411 H 0 0 0 0 0 0 0.0195 0.8405 16.7052 H 0 0 0 0 0 0 -2.0716 2.8762 12.6342 H 0 0 0 0 0 0 -2.8106 4.6131 16.9488 H 0 0 0 0 0 0 -4.0069 3.2967 16.9052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 3 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03968926 > 49.0027 > 0.000120299 > 1 > ZINC03968926-2327 $$$$ ZINC03968980 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.5777 5.9069 -2.6411 C 0 0 0 0 0 0 1.8806 6.4953 -2.1852 C 0 0 0 0 0 0 2.0993 7.7552 -2.2769 N 0 0 0 0 0 0 3.3334 7.9631 -1.7946 N 0 0 0 0 0 0 3.9513 6.8660 -1.3701 C 0 0 0 0 0 0 5.0720 6.8423 -0.8713 O 0 0 0 0 0 0 3.0083 5.7911 -1.6175 C 0 0 0 0 0 0 3.0644 4.4590 -1.3787 C 0 0 0 0 0 0 4.1365 3.6424 -0.8635 C 0 0 0 0 0 0 5.4857 3.8729 -0.8638 C 0 0 0 0 0 0 6.1122 2.8054 -0.2547 N 0 0 0 0 0 0 5.2048 1.8828 0.1318 N 0 0 0 0 0 0 4.0231 2.3803 -0.1997 C 0 0 0 0 0 0 2.8155 1.6149 0.1363 C 0 0 0 0 0 0 1.6591 2.2682 0.6174 C 0 0 0 0 0 0 0.4995 1.5314 0.9311 C 0 0 0 0 0 0 0.4875 0.1333 0.7681 C 0 0 0 0 0 0 1.6366 -0.5277 0.2951 C 0 0 0 0 0 0 2.7954 0.2106 -0.0175 C 0 0 0 0 0 0 -0.9328 -0.7674 1.1491 Cl 0 0 0 0 0 0 7.5001 2.6050 -0.0326 C 0 0 0 0 0 0 8.3965 3.6983 -0.0691 C 0 0 0 0 0 0 9.7744 3.4990 0.1476 C 0 0 0 0 0 0 10.2692 2.2062 0.4039 C 0 0 0 0 0 0 9.3844 1.1123 0.4469 C 0 0 0 0 0 0 8.0065 1.3110 0.2311 C 0 0 0 0 0 0 0.0711 5.4096 -1.8143 H 0 0 0 0 0 0 -0.0914 6.6744 -3.0318 H 0 0 0 0 0 0 0.7433 5.1733 -3.4299 H 0 0 0 0 0 0 3.7147 8.8965 -1.7577 H 0 0 0 0 0 0 2.1821 3.9056 -1.6661 H 0 0 0 0 0 0 6.0565 4.6933 -1.2672 H 0 0 0 0 0 0 1.6651 3.3387 0.7604 H 0 0 0 0 0 0 -0.3802 2.0359 1.3026 H 0 0 0 0 0 0 1.6297 -1.6010 0.1746 H 0 0 0 0 0 0 3.6777 -0.3000 -0.3766 H 0 0 0 0 0 0 8.0383 4.7008 -0.2496 H 0 0 0 0 0 0 10.4513 4.3406 0.1212 H 0 0 0 0 0 0 11.3259 2.0541 0.5717 H 0 0 0 0 0 0 9.7598 0.1193 0.6471 H 0 0 0 0 0 0 7.3369 0.4637 0.2671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03968980 > 24.2891 > 0.000110928 > 1 > ZINC03968980-2328 $$$$ ZINC03969213 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.3993 2.8635 0.3199 C 0 0 0 0 0 0 -1.0173 2.7925 -0.1425 N 0 0 0 0 0 0 -0.1188 1.7859 0.2292 C 0 0 0 0 0 0 -0.2751 0.6736 1.0704 C 0 0 0 0 0 0 0.8506 -0.1664 1.2418 C 0 0 0 0 0 0 2.0877 0.0976 0.5832 C 0 0 0 0 0 0 2.2059 1.2416 -0.2470 C 0 0 0 0 0 0 1.0744 2.0593 -0.4026 C 0 0 0 0 0 0 0.8808 3.2284 -1.1480 N 0 0 0 0 0 0 -0.3924 3.6559 -0.9769 C 0 0 0 0 0 0 -0.8931 4.6554 -1.4891 O 0 0 0 0 0 0 1.9138 3.8540 -1.9670 C 0 0 0 0 0 0 3.2858 -0.7646 0.7715 C 0 0 0 0 0 0 3.3845 -2.0330 0.8557 N 0 0 0 0 0 0 2.1982 -2.7856 0.6250 N 0 0 0 0 0 0 2.4427 -4.0521 0.6364 C 0 0 0 0 0 0 1.4422 -4.9769 0.4234 N 0 0 0 0 0 0 0.5000 -4.7161 0.1858 H 0 0 0 0 0 0 1.8143 -6.3031 0.4604 C 0 0 0 0 0 0 3.1233 -6.4815 0.6679 C 0 0 0 0 0 0 4.0012 -4.9800 0.8944 S 0 0 0 0 0 0 0.8363 -7.3673 0.1720 C 0 0 0 0 0 0 -0.5147 -7.2038 0.5509 C 0 0 0 0 0 0 -1.4517 -8.2232 0.2906 C 0 0 0 0 0 0 -1.0430 -9.4115 -0.3447 C 0 0 0 0 0 0 0.3045 -9.5829 -0.7160 C 0 0 0 0 0 0 1.2435 -8.5656 -0.4551 C 0 0 0 0 0 0 -2.4312 2.9506 1.4060 H 0 0 0 0 0 0 -2.9205 3.7248 -0.1019 H 0 0 0 0 0 0 -2.9434 1.9656 0.0270 H 0 0 0 0 0 0 -1.2111 0.4673 1.5684 H 0 0 0 0 0 0 0.7670 -1.0258 1.8920 H 0 0 0 0 0 0 3.1315 1.4752 -0.7529 H 0 0 0 0 0 0 2.2633 3.1600 -2.7315 H 0 0 0 0 0 0 1.5408 4.7477 -2.4704 H 0 0 0 0 0 0 2.7622 4.1467 -1.3485 H 0 0 0 0 0 0 4.2181 -0.1975 0.8378 H 0 0 0 0 0 0 3.6440 -7.4262 0.7036 H 0 0 0 0 0 0 -0.8390 -6.3061 1.0560 H 0 0 0 0 0 0 -2.4841 -8.0960 0.5834 H 0 0 0 0 0 0 -1.7620 -10.1933 -0.5437 H 0 0 0 0 0 0 0.6186 -10.4956 -1.2017 H 0 0 0 0 0 0 2.2723 -8.7086 -0.7512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03969213 > 40.8327 > 6.58606e-05 > 1 > ZINC03969213-2329 $$$$ ZINC03969214 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.4895 2.2693 -0.1112 C 0 0 0 0 0 0 -1.0485 2.4794 -0.0208 N 0 0 0 0 0 0 -0.1049 1.4459 -0.0364 C 0 0 0 0 0 0 -0.2616 0.0544 -0.1337 C 0 0 0 0 0 0 0.9170 -0.7287 -0.1208 C 0 0 0 0 0 0 2.2066 -0.1303 -0.0137 C 0 0 0 0 0 0 2.3217 1.2801 0.0825 C 0 0 0 0 0 0 1.1367 2.0344 0.0674 C 0 0 0 0 0 0 0.9261 3.4162 0.1444 N 0 0 0 0 0 0 -0.4038 3.6646 0.0893 C 0 0 0 0 0 0 -0.9330 4.7736 0.1319 O 0 0 0 0 0 0 1.9978 4.3992 0.2644 C 0 0 0 0 0 0 3.4322 -0.9583 -0.0012 C 0 0 0 0 0 0 3.4428 -2.2244 -0.0808 N 0 0 0 0 0 0 4.7533 -2.7707 -0.0462 N 0 0 0 0 0 0 4.7200 -4.0575 -0.1357 C 0 0 0 0 0 0 5.8766 -4.8082 -0.1197 N 0 0 0 0 0 0 6.7876 -4.4039 0.0175 H 0 0 0 0 0 0 5.7237 -6.1736 -0.2263 C 0 0 0 0 0 0 4.4456 -6.5609 -0.2939 C 0 0 0 0 0 0 3.3131 -5.2216 -0.2882 S 0 0 0 0 0 0 6.8909 -7.0700 -0.1468 C 0 0 0 0 0 0 8.1361 -6.6530 -0.6676 C 0 0 0 0 0 0 9.2521 -7.5108 -0.6075 C 0 0 0 0 0 0 9.1285 -8.7897 -0.0315 C 0 0 0 0 0 0 7.8871 -9.2134 0.4807 C 0 0 0 0 0 0 6.7694 -8.3580 0.4200 C 0 0 0 0 0 0 -2.8353 1.6538 0.7193 H 0 0 0 0 0 0 -3.0362 3.2135 -0.0801 H 0 0 0 0 0 0 -2.7411 1.7664 -1.0449 H 0 0 0 0 0 0 -1.2378 -0.4010 -0.2149 H 0 0 0 0 0 0 0.8311 -1.8043 -0.1941 H 0 0 0 0 0 0 3.2846 1.7633 0.1647 H 0 0 0 0 0 0 2.6686 4.3351 -0.5923 H 0 0 0 0 0 0 1.6061 5.4170 0.3085 H 0 0 0 0 0 0 2.5745 4.2224 1.1723 H 0 0 0 0 0 0 4.3713 -0.4014 0.0839 H 0 0 0 0 0 0 4.0857 -7.5770 -0.3494 H 0 0 0 0 0 0 8.2413 -5.6826 -1.1296 H 0 0 0 0 0 0 10.2027 -7.1897 -1.0086 H 0 0 0 0 0 0 9.9847 -9.4475 0.0139 H 0 0 0 0 0 0 7.7917 -10.1956 0.9209 H 0 0 0 0 0 0 5.8251 -8.6941 0.8225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03969214 > 34.9301 > 4.91571e-05 > 1 > ZINC03969214-2330 $$$$ ZINC03969216 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 4.6122 -7.2531 -0.2268 C 0 0 0 0 0 0 5.3085 -5.9719 -0.1755 N 0 0 0 0 0 0 4.6622 -4.7311 -0.1404 C 0 0 0 0 0 0 3.2980 -4.4006 -0.1442 C 0 0 0 0 0 0 2.9684 -3.0250 -0.1010 C 0 0 0 0 0 0 3.9779 -2.0193 -0.0557 C 0 0 0 0 0 0 5.3456 -2.3956 -0.0536 C 0 0 0 0 0 0 5.6457 -3.7673 -0.0969 C 0 0 0 0 0 0 6.8738 -4.4394 -0.1062 N 0 0 0 0 0 0 6.6475 -5.7734 -0.1540 C 0 0 0 0 0 0 7.5080 -6.6512 -0.1742 O 0 0 0 0 0 0 8.1700 -3.7703 -0.0692 C 0 0 0 0 0 0 3.6255 -0.5833 -0.0108 C 0 0 0 0 0 0 2.4389 -0.1316 0.0004 N 0 0 0 0 0 0 2.4030 1.3008 0.0436 N 0 0 0 0 0 0 1.1960 1.7640 0.0886 C 0 0 0 0 0 0 0.0428 0.9992 0.0958 N 0 0 0 0 0 0 0.0910 -0.0031 0.0150 H 0 0 0 0 0 0 -1.1519 1.6808 0.1488 C 0 0 0 0 0 0 -0.9960 3.0089 0.1514 C 0 0 0 0 0 0 0.6867 3.5118 0.1445 S 0 0 0 0 0 0 -2.4364 0.9601 0.0897 C 0 0 0 0 0 0 -2.5449 -0.3320 0.6504 C 0 0 0 0 0 0 -3.7732 -1.0208 0.6107 C 0 0 0 0 0 0 -4.8993 -0.4209 0.0150 C 0 0 0 0 0 0 -4.7985 0.8704 -0.5375 C 0 0 0 0 0 0 -3.5715 1.5617 -0.4972 C 0 0 0 0 0 0 3.9916 -7.3116 -1.1210 H 0 0 0 0 0 0 5.3121 -8.0903 -0.2484 H 0 0 0 0 0 0 3.9734 -7.3725 0.6484 H 0 0 0 0 0 0 2.5324 -5.1619 -0.1790 H 0 0 0 0 0 0 1.9264 -2.7382 -0.1035 H 0 0 0 0 0 0 6.1340 -1.6575 -0.0199 H 0 0 0 0 0 0 8.9927 -4.4875 -0.0847 H 0 0 0 0 0 0 8.2823 -3.1131 -0.9315 H 0 0 0 0 0 0 8.2629 -3.1733 0.8380 H 0 0 0 0 0 0 4.4782 0.1037 0.0135 H 0 0 0 0 0 0 -1.7839 3.7466 0.1587 H 0 0 0 0 0 0 -1.6944 -0.7969 1.1266 H 0 0 0 0 0 0 -3.8533 -2.0081 1.0424 H 0 0 0 0 0 0 -5.8414 -0.9494 -0.0148 H 0 0 0 0 0 0 -5.6630 1.3315 -0.9929 H 0 0 0 0 0 0 -3.5080 2.5489 -0.9306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03969216 > 32.2339 > 7.36858e-05 > 1 > ZINC03969216-2331 $$$$ ZINC03969317 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.1571 -3.7216 0.1935 C 0 0 0 0 0 0 -1.4712 -2.3831 0.4272 C 0 0 0 0 0 0 -0.7440 -2.2053 1.6246 C 0 0 0 0 0 0 -0.0957 -0.9872 1.8964 C 0 0 0 0 0 0 -0.1621 0.0640 0.9665 C 0 0 0 0 0 0 -0.8816 -0.1036 -0.2308 C 0 0 0 0 0 0 -1.5520 -1.3169 -0.5126 C 0 0 0 0 0 0 -2.3076 -1.4497 -1.8078 C 0 0 0 0 0 0 -2.1830 -2.4389 -2.5288 O 0 0 0 0 0 0 -3.1431 -0.4358 -2.0788 N 0 0 0 0 0 0 -3.9800 -0.4145 -3.1531 N 0 0 0 0 0 0 -4.8011 0.5899 -3.2238 C 0 0 0 0 0 0 -4.8009 1.7960 -2.4856 N 0 0 0 0 0 0 -5.9516 2.5020 -2.4893 C 0 0 0 0 0 0 -6.1368 3.5464 -1.8670 O 0 0 0 0 0 0 -7.0211 1.9716 -3.4243 C 0 0 0 0 0 0 -6.2424 0.6299 -4.3126 S 0 0 0 0 0 0 -3.5735 2.3988 -1.9305 C 0 0 0 0 0 0 -3.4119 2.3032 -0.4159 C 0 0 0 0 0 0 -4.2005 1.4341 0.3754 C 0 0 0 0 0 0 -3.9887 1.3514 1.7649 C 0 0 0 0 0 0 -2.9957 2.1389 2.3765 C 0 0 0 0 0 0 -2.2140 3.0117 1.5973 C 0 0 0 0 0 0 -2.4205 3.0907 0.2068 C 0 0 0 0 0 0 -1.6676 -4.2607 -0.6185 H 0 0 0 0 0 0 -2.1203 -4.3520 1.0820 H 0 0 0 0 0 0 -3.2060 -3.5823 -0.0695 H 0 0 0 0 0 0 -0.6786 -3.0071 2.3459 H 0 0 0 0 0 0 0.4568 -0.8620 2.8162 H 0 0 0 0 0 0 0.3380 0.9995 1.1705 H 0 0 0 0 0 0 -0.9096 0.7116 -0.9387 H 0 0 0 0 0 0 -3.2273 0.3151 -1.4055 H 0 0 0 0 0 0 -7.3593 2.7481 -4.1102 H 0 0 0 0 0 0 -7.8723 1.6080 -2.8492 H 0 0 0 0 0 0 -2.6779 2.0210 -2.4252 H 0 0 0 0 0 0 -3.5689 3.4616 -2.1838 H 0 0 0 0 0 0 -4.9723 0.8179 -0.0612 H 0 0 0 0 0 0 -4.5887 0.6820 2.3644 H 0 0 0 0 0 0 -2.8345 2.0733 3.4428 H 0 0 0 0 0 0 -1.4530 3.6182 2.0667 H 0 0 0 0 0 0 -1.8097 3.7615 -0.3806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03969317 > 18.9971 > 6.17075e-05 > 1 > ZINC03969317-2332 $$$$ ZINC03969365 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -4.5981 4.9818 2.8001 C 0 0 0 0 0 0 -5.8452 5.3225 3.3558 C 0 0 0 0 0 0 -6.4006 6.5929 3.1069 C 0 0 0 0 0 0 -5.7319 7.5384 2.3068 C 0 0 0 0 0 0 -4.4767 7.1797 1.7533 C 0 0 0 0 0 0 -3.9097 5.9119 1.9993 C 0 0 0 0 0 0 -3.8026 8.1130 0.9465 C 0 0 0 0 0 0 -4.4060 9.3614 0.6804 C 0 0 0 0 0 0 -5.6491 9.6353 1.2999 C 0 0 0 0 0 0 -6.2882 8.7431 2.0829 N 0 0 0 0 0 0 -6.4433 11.1526 1.0598 Cl 0 0 0 0 0 0 -3.7379 10.3634 -0.1807 C 0 0 0 0 0 0 -3.2140 10.1233 -1.3344 N 0 0 0 0 0 0 -3.3991 8.8998 -1.8869 N 0 0 0 0 0 0 -2.7275 8.3949 -2.9300 C 0 0 0 0 0 0 -1.9232 9.0406 -3.6010 O 0 0 0 0 0 0 -3.0147 6.9179 -3.2394 C 0 0 1 0 0 0 -3.7104 6.8786 -4.0788 H 0 0 0 0 0 0 -1.7300 6.1389 -3.5865 C 0 0 0 0 0 0 -2.0526 4.7857 -3.8954 O 0 0 0 0 0 0 -2.9153 4.1862 -3.0079 C 0 0 0 0 0 0 -3.0256 2.7825 -3.0076 C 0 0 0 0 0 0 -3.8867 2.1378 -2.0980 C 0 0 0 0 0 0 -4.6440 2.8978 -1.1856 C 0 0 0 0 0 0 -4.5479 4.3026 -1.1898 C 0 0 0 0 0 0 -3.6962 4.9523 -2.1043 C 0 0 0 0 0 0 -3.6331 6.3250 -2.0898 O 0 0 0 0 0 0 -4.1690 4.0065 2.9903 H 0 0 0 0 0 0 -6.3757 4.6114 3.9737 H 0 0 0 0 0 0 -7.3566 6.8571 3.5331 H 0 0 0 0 0 0 -2.9537 5.6428 1.5724 H 0 0 0 0 0 0 -2.8357 7.8695 0.5294 H 0 0 0 0 0 0 -3.6907 11.3874 0.1931 H 0 0 0 0 0 0 -4.0323 8.2830 -1.3973 H 0 0 0 0 0 0 -1.0203 6.1665 -2.7581 H 0 0 0 0 0 0 -1.2312 6.5787 -4.4511 H 0 0 0 0 0 0 -2.4395 2.2001 -3.7033 H 0 0 0 0 0 0 -3.9631 1.0600 -2.0998 H 0 0 0 0 0 0 -5.3031 2.4044 -0.4858 H 0 0 0 0 0 0 -5.1361 4.8829 -0.4939 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 M END > ZINC03969365 > 17_R_27_15_19_18 > -0.0629526 > 8.76389e-05 > 1 > 17_R_27_15_19_18 > 17_R_27_15_19_18 > ZINC03969365-2333 $$$$ ZINC03969379 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.9502 2.8331 5.1722 C 0 0 0 0 0 0 -6.6752 3.1734 3.8223 O 0 0 0 0 0 0 -6.2694 4.4617 3.5392 C 0 0 0 0 0 0 -6.1102 5.4724 4.5201 C 0 0 0 0 0 0 -5.6837 6.7659 4.1590 C 0 0 0 0 0 0 -5.4024 7.0826 2.8130 C 0 0 0 0 0 0 -5.5670 6.0753 1.8362 C 0 0 0 0 0 0 -5.9960 4.7824 2.1915 C 0 0 0 0 0 0 -6.1690 3.5910 0.9535 Cl 0 0 0 0 0 0 -4.9425 8.4131 2.4356 C 0 0 0 0 0 0 -4.9998 9.6354 3.0442 C 0 0 0 0 0 0 -4.3684 10.5558 2.1594 C 0 0 0 0 0 0 -3.9524 9.8303 1.0767 C 0 0 0 0 0 0 -4.3029 8.5217 1.2402 O 0 0 0 0 0 0 -3.2552 10.2535 -0.1252 C 0 0 0 0 0 0 -2.7168 9.5120 -1.0339 N 0 0 0 0 0 0 -2.7101 8.1612 -0.8967 N 0 0 0 0 0 0 -2.1819 7.2897 -1.7667 C 0 0 0 0 0 0 -1.6649 7.6256 -2.8324 O 0 0 0 0 0 0 -2.2706 5.8118 -1.3573 C 0 0 1 0 0 0 -3.1794 5.4002 -1.7990 H 0 0 0 0 0 0 -1.0502 4.9936 -1.8241 C 0 0 0 0 0 0 -1.2305 3.6244 -1.4723 O 0 0 0 0 0 0 -1.6588 3.4187 -0.1812 C 0 0 0 0 0 0 -1.5501 2.1296 0.3749 C 0 0 0 0 0 0 -1.9638 1.8902 1.6999 C 0 0 0 0 0 0 -2.4836 2.9438 2.4761 C 0 0 0 0 0 0 -2.5996 4.2335 1.9235 C 0 0 0 0 0 0 -2.2118 4.4734 0.5912 C 0 0 0 0 0 0 -2.3724 5.7357 0.0689 O 0 0 0 0 0 0 -7.2548 1.7879 5.2234 H 0 0 0 0 0 0 -6.0664 2.9497 5.8007 H 0 0 0 0 0 0 -7.7658 3.4339 5.5767 H 0 0 0 0 0 0 -6.3075 5.2791 5.5629 H 0 0 0 0 0 0 -5.5662 7.5113 4.9329 H 0 0 0 0 0 0 -5.3615 6.2780 0.7950 H 0 0 0 0 0 0 -5.4508 9.8388 4.0036 H 0 0 0 0 0 0 -4.2305 11.6182 2.3005 H 0 0 0 0 0 0 -3.1835 11.3339 -0.2547 H 0 0 0 0 0 0 -3.1102 7.7901 -0.0440 H 0 0 0 0 0 0 -0.1304 5.3718 -1.3752 H 0 0 0 0 0 0 -0.9299 5.0559 -2.9063 H 0 0 0 0 0 0 -1.1436 1.3241 -0.2186 H 0 0 0 0 0 0 -1.8807 0.8985 2.1201 H 0 0 0 0 0 0 -2.8042 2.7626 3.4917 H 0 0 0 0 0 0 -3.0092 5.0363 2.5185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC03969379 > 20_R_30_18_22_21 > 32.961 > 7.94426e-05 > 1 > 20_R_30_18_22_21 > 20_R_30_18_22_21 > ZINC03969379-2334 $$$$ ZINC03969380 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -5.6820 7.8225 -0.5064 C 0 0 0 0 0 0 -4.9652 6.9443 -1.3600 O 0 0 0 0 0 0 -4.5992 5.7067 -0.8713 C 0 0 0 0 0 0 -4.8979 5.2557 0.4389 C 0 0 0 0 0 0 -4.4848 3.9807 0.8736 C 0 0 0 0 0 0 -3.7616 3.1258 0.0151 C 0 0 0 0 0 0 -3.4697 3.5749 -1.2922 C 0 0 0 0 0 0 -3.8830 4.8467 -1.7323 C 0 0 0 0 0 0 -3.4876 5.3433 -3.3383 Cl 0 0 0 0 0 0 -3.3148 1.8135 0.4649 C 0 0 0 0 0 0 -3.6972 0.9891 1.4857 C 0 0 0 0 0 0 -2.8704 -0.1676 1.4004 C 0 0 0 0 0 0 -2.0266 0.0356 0.3430 C 0 0 0 0 0 0 -2.2959 1.2432 -0.2325 O 0 0 0 0 0 0 -0.9796 -0.8128 -0.1990 C 0 0 0 0 0 0 -0.0841 -0.5071 -1.0766 N 0 0 0 0 0 0 -0.0090 0.7585 -1.5623 N 0 0 0 0 0 0 0.8744 1.1964 -2.4698 C 0 0 0 0 0 0 1.7123 0.4701 -3.0046 O 0 0 0 0 0 0 0.7730 2.6877 -2.8240 C 0 0 2 0 0 0 0.1275 2.7767 -3.6992 H 0 0 0 0 0 0 2.1465 3.3195 -3.1259 C 0 0 0 0 0 0 1.9717 4.6800 -3.5122 O 0 0 0 0 0 0 1.1224 5.3984 -2.7027 C 0 0 0 0 0 0 1.1340 6.8043 -2.7812 C 0 0 0 0 0 0 0.2888 7.5690 -1.9536 C 0 0 0 0 0 0 -0.5685 6.9279 -1.0389 C 0 0 0 0 0 0 -0.5883 5.5224 -0.9600 C 0 0 0 0 0 0 0.2355 4.7516 -1.8028 C 0 0 0 0 0 0 0.1658 3.3799 -1.7275 O 0 0 0 0 0 0 -6.6384 7.3933 -0.2049 H 0 0 0 0 0 0 -5.1018 8.0773 0.3814 H 0 0 0 0 0 0 -5.8911 8.7496 -1.0400 H 0 0 0 0 0 0 -5.4438 5.8736 1.1347 H 0 0 0 0 0 0 -4.7235 3.6706 1.8812 H 0 0 0 0 0 0 -2.9177 2.9502 -1.9796 H 0 0 0 0 0 0 -4.4827 1.1935 2.1974 H 0 0 0 0 0 0 -2.8875 -1.0395 2.0384 H 0 0 0 0 0 0 -0.9610 -1.8269 0.2015 H 0 0 0 0 0 0 -0.6579 1.4321 -1.1749 H 0 0 0 0 0 0 2.8025 3.2645 -2.2556 H 0 0 0 0 0 0 2.6468 2.7940 -3.9401 H 0 0 0 0 0 0 1.7980 7.2952 -3.4772 H 0 0 0 0 0 0 0.3001 8.6472 -2.0204 H 0 0 0 0 0 0 -1.2198 7.5118 -0.4048 H 0 0 0 0 0 0 -1.2554 5.0342 -0.2651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC03969380 > 20_S_30_18_22_21 > 32.961 > 9.25666e-05 > 1 > 20_S_30_18_22_21 > 20_S_30_18_22_21 > ZINC03969380-2335 $$$$ ZINC03969497 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 8.7691 0.8438 7.9973 C 0 0 0 0 0 0 8.6395 -0.0962 6.9414 O 0 0 0 0 0 0 7.8078 0.2208 5.8896 C 0 0 0 0 0 0 7.6851 -0.7355 4.8626 C 0 0 0 0 0 0 6.8565 -0.4977 3.7495 C 0 0 0 0 0 0 6.1249 0.7020 3.6493 C 0 0 0 0 0 0 6.2563 1.6728 4.6668 C 0 0 0 0 0 0 7.0845 1.4343 5.7807 C 0 0 0 0 0 0 5.3318 0.9268 2.5197 N 0 0 0 0 0 0 4.0469 0.9836 2.6446 C 0 0 0 0 0 0 3.3735 1.2253 1.4514 N 0 0 0 0 0 0 3.9044 1.3366 0.5996 H 0 0 0 0 0 0 1.9843 1.3023 1.4237 C 0 0 0 0 0 0 1.2664 1.1462 2.5602 C 0 0 0 0 0 0 2.0350 0.8927 3.8050 C 0 0 0 0 0 0 3.3148 0.8205 3.8371 N 0 0 0 0 0 0 -0.2109 1.2273 2.5543 C 0 0 0 0 0 0 -0.9125 1.0012 3.5391 O 0 0 0 0 0 0 -0.8918 1.6513 1.2510 C 0 0 0 0 0 0 -0.1256 1.1404 0.0146 C 0 0 2 0 0 0 -0.1637 0.0495 0.0482 H 0 0 0 0 0 0 1.3638 1.5443 0.0545 C 0 0 0 0 0 0 -0.7929 1.5799 -1.2812 C 0 0 0 0 0 0 -0.9728 2.9515 -1.5695 C 0 0 0 0 0 0 -1.5896 3.3498 -2.7717 C 0 0 0 0 0 0 -2.0301 2.3816 -3.6932 C 0 0 0 0 0 0 -1.8533 1.0139 -3.4120 C 0 0 0 0 0 0 -1.2366 0.6136 -2.2103 C 0 0 0 0 0 0 -2.7843 2.8703 -5.1649 Cl 0 0 0 0 0 0 9.1866 1.7868 7.6420 H 0 0 0 0 0 0 7.8108 1.0320 8.4833 H 0 0 0 0 0 0 9.4483 0.4463 8.7513 H 0 0 0 0 0 0 8.2350 -1.6621 4.9305 H 0 0 0 0 0 0 6.7802 -1.2430 2.9718 H 0 0 0 0 0 0 5.7131 2.6034 4.5966 H 0 0 0 0 0 0 7.1471 2.2008 6.5366 H 0 0 0 0 0 0 1.4380 0.7694 4.7126 H 0 0 0 0 0 0 -0.9578 2.7388 1.2441 H 0 0 0 0 0 0 -1.9136 1.2707 1.2447 H 0 0 0 0 0 0 1.9195 1.0128 -0.7198 H 0 0 0 0 0 0 1.4654 2.6089 -0.1610 H 0 0 0 0 0 0 -0.6397 3.7075 -0.8737 H 0 0 0 0 0 0 -1.7265 4.3988 -2.9901 H 0 0 0 0 0 0 -2.1925 0.2727 -4.1208 H 0 0 0 0 0 0 -1.1091 -0.4407 -2.0106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03969497 > 20_S_23_19_22_21 > 8.80291 > 6.31131e-05 > 1 > 20_S_23_19_22_21 > 20_S_23_19_22_21 > ZINC03969497-2336 $$$$ ZINC03969498 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.8830 17.1006 3.8257 C 0 0 0 0 0 0 -1.9560 16.2048 4.0740 O 0 0 0 0 0 0 -1.7324 14.8580 3.8883 C 0 0 0 0 0 0 -2.8176 13.9922 4.1268 C 0 0 0 0 0 0 -2.6814 12.6007 3.9612 C 0 0 0 0 0 0 -1.4545 12.0498 3.5421 C 0 0 0 0 0 0 -0.3570 12.9103 3.3179 C 0 0 0 0 0 0 -0.4937 14.3023 3.4827 C 0 0 0 0 0 0 -1.3367 10.6622 3.4136 N 0 0 0 0 0 0 -1.1530 10.1438 2.2444 C 0 0 0 0 0 0 -1.0378 8.7573 2.2529 N 0 0 0 0 0 0 -1.0963 8.2633 3.1317 H 0 0 0 0 0 0 -0.8482 8.0538 1.0673 C 0 0 0 0 0 0 -0.7708 8.7095 -0.1139 C 0 0 0 0 0 0 -0.8962 10.1881 -0.0654 C 0 0 0 0 0 0 -1.0711 10.8422 1.0236 N 0 0 0 0 0 0 -0.5721 7.9814 -1.3863 C 0 0 0 0 0 0 -0.3943 8.5345 -2.4707 O 0 0 0 0 0 0 -0.6242 6.4527 -1.3426 C 0 0 0 0 0 0 -0.0483 5.9005 -0.0234 C 0 0 1 0 0 0 1.0069 6.1805 0.0020 H 0 0 0 0 0 0 -0.7187 6.5433 1.2097 C 0 0 0 0 0 0 -0.1178 4.3806 0.0273 C 0 0 0 0 0 0 1.0645 3.6242 0.1825 C 0 0 0 0 0 0 1.0066 2.2175 0.2319 C 0 0 0 0 0 0 -0.2321 1.5577 0.1271 C 0 0 0 0 0 0 -1.4143 2.3057 -0.0272 C 0 0 0 0 0 0 -1.3585 3.7124 -0.0768 C 0 0 0 0 0 0 -0.3016 -0.1642 0.1886 Cl 0 0 0 0 0 0 -1.2179 18.1219 4.0068 H 0 0 0 0 0 0 -0.0406 16.9072 4.4912 H 0 0 0 0 0 0 -0.5471 17.0427 2.7895 H 0 0 0 0 0 0 -3.7655 14.4021 4.4417 H 0 0 0 0 0 0 -3.5254 11.9551 4.1533 H 0 0 0 0 0 0 0.5940 12.5013 3.0106 H 0 0 0 0 0 0 0.3691 14.9204 3.2920 H 0 0 0 0 0 0 -0.8307 10.7002 -1.0292 H 0 0 0 0 0 0 -0.0685 6.0545 -2.1921 H 0 0 0 0 0 0 -1.6622 6.1474 -1.4705 H 0 0 0 0 0 0 -1.7266 6.1448 1.3338 H 0 0 0 0 0 0 -0.1665 6.2876 2.1155 H 0 0 0 0 0 0 2.0241 4.1142 0.2644 H 0 0 0 0 0 0 1.9126 1.6411 0.3500 H 0 0 0 0 0 0 -2.3637 1.7969 -0.1074 H 0 0 0 0 0 0 -2.2754 4.2712 -0.1947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03969498 > 20_R_23_19_22_21 > 8.79319 > 7.30538e-05 > 1 > 20_R_23_19_22_21 > 20_R_23_19_22_21 > ZINC03969498-2337 $$$$ ZINC03970406 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.2303 2.6106 0.6379 C 0 0 0 0 0 0 -0.1847 1.6583 0.2725 N 0 0 0 0 0 0 1.0975 2.0893 0.2013 C 0 0 0 0 0 0 1.5526 3.4173 0.0536 C 0 0 0 0 0 0 2.9402 3.6869 0.0115 C 0 0 0 0 0 0 3.8653 2.6108 0.1202 C 0 0 0 0 0 0 3.4085 1.2838 0.2660 C 0 0 0 0 0 0 2.0239 1.0607 0.3027 C 0 0 0 0 0 0 1.2563 -0.4792 0.4703 S 0 0 0 0 0 0 -0.3563 0.2560 0.2578 C 0 0 0 0 0 0 -1.4525 -0.5345 0.0820 C 0 0 0 0 0 0 -2.8324 -0.1491 -0.2412 C 0 0 0 0 0 0 -3.2267 0.9839 -0.5180 O 0 0 0 0 0 0 -3.6798 -1.1993 -0.2461 N 0 0 0 0 0 0 -3.1512 -2.4678 -0.0470 C 0 0 0 0 0 0 -3.9038 -3.5234 -0.0453 N 0 0 0 0 0 0 -3.2659 -4.7439 0.1616 C 0 0 0 0 0 0 -2.8612 -5.5260 -0.9413 C 0 0 0 0 0 0 -2.2228 -6.7646 -0.7378 C 0 0 0 0 0 0 -1.9951 -7.2317 0.5717 C 0 0 0 0 0 0 -2.4108 -6.4629 1.6743 C 0 0 0 0 0 0 -3.0498 -5.2249 1.4712 C 0 0 0 0 0 0 -1.3772 -8.4281 0.7818 O 0 0 0 0 0 0 -1.3738 -2.2968 0.1637 S 0 0 0 0 0 0 -5.1228 -1.0596 -0.5093 C 0 0 0 0 0 0 3.3074 5.0067 -0.1359 O 0 0 0 0 0 0 4.6920 5.3179 -0.1926 C 0 0 0 0 0 0 -1.9821 2.1429 1.2730 H 0 0 0 0 0 0 -0.8363 3.4496 1.2111 H 0 0 0 0 0 0 -1.7175 3.0078 -0.2533 H 0 0 0 0 0 0 0.8551 4.2352 -0.0401 H 0 0 0 0 0 0 4.9313 2.7770 0.0925 H 0 0 0 0 0 0 4.1010 0.4597 0.3473 H 0 0 0 0 0 0 -3.0388 -5.1770 -1.9482 H 0 0 0 0 0 0 -1.9161 -7.3468 -1.5937 H 0 0 0 0 0 0 -2.2426 -6.8251 2.6780 H 0 0 0 0 0 0 -3.3718 -4.6472 2.3253 H 0 0 0 0 0 0 -1.1490 -8.8829 -0.0137 H 0 0 0 0 0 0 -5.7071 -1.5183 0.2896 H 0 0 0 0 0 0 -5.4522 -0.0224 -0.5833 H 0 0 0 0 0 0 -5.3859 -1.5507 -1.4469 H 0 0 0 0 0 0 5.2033 5.0309 0.7273 H 0 0 0 0 0 0 5.1753 4.8338 -1.0423 H 0 0 0 0 0 0 4.8137 6.3941 -0.3144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03970406 > 31.9873 > 5.32798e-05 > 1 > ZINC03970406-2338 $$$$ ZINC03970412 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 5.8597 0.8863 0.8384 C 0 0 0 0 0 0 6.0338 2.2502 0.3426 N 0 0 0 0 0 0 7.2838 2.7434 0.1617 C 0 0 0 0 0 0 8.4955 2.0198 0.0889 C 0 0 0 0 0 0 9.7078 2.7225 -0.0964 C 0 0 0 0 0 0 9.7129 4.1320 -0.2097 C 0 0 0 0 0 0 8.5016 4.8521 -0.1427 C 0 0 0 0 0 0 7.3123 4.1280 0.0420 C 0 0 0 0 0 0 5.7292 4.8106 0.1362 S 0 0 0 0 0 0 4.9813 3.1892 0.2226 C 0 0 0 0 0 0 3.6392 2.9553 0.1308 C 0 0 0 0 0 0 2.5888 3.9782 0.0045 C 0 0 0 0 0 0 2.7590 5.1980 0.0144 O 0 0 0 0 0 0 1.3525 3.4514 -0.1210 N 0 0 0 0 0 0 1.2250 2.0698 -0.1106 C 0 0 0 0 0 0 0.0699 1.4925 -0.2251 N 0 0 0 0 0 0 0.0636 0.1001 -0.1968 C 0 0 0 0 0 0 0.0810 -0.6307 -1.4039 C 0 0 0 0 0 0 0.0695 -2.0387 -1.3823 C 0 0 0 0 0 0 0.0313 -2.7228 -0.1514 C 0 0 0 0 0 0 -0.0023 -1.9986 1.0545 C 0 0 0 0 0 0 0.0072 -0.5909 1.0332 C 0 0 0 0 0 0 0.0226 -4.0851 -0.1169 O 0 0 0 0 0 0 2.8682 1.3666 0.0777 S 0 0 0 0 0 0 0.1411 4.2784 -0.2613 C 0 0 0 0 0 0 5.6004 0.2108 0.0227 H 0 0 0 0 0 0 6.7533 0.5020 1.3286 H 0 0 0 0 0 0 5.0742 0.8480 1.5926 H 0 0 0 0 0 0 8.5143 0.9434 0.1585 H 0 0 0 0 0 0 10.6388 2.1771 -0.1552 H 0 0 0 0 0 0 10.6451 4.6599 -0.3522 H 0 0 0 0 0 0 8.4824 5.9281 -0.2323 H 0 0 0 0 0 0 0.1036 -0.1121 -2.3515 H 0 0 0 0 0 0 0.0876 -2.5806 -2.3160 H 0 0 0 0 0 0 -0.0409 -2.5238 1.9977 H 0 0 0 0 0 0 -0.0287 -0.0454 1.9650 H 0 0 0 0 0 0 0.0029 -4.4873 -0.9711 H 0 0 0 0 0 0 -0.5478 4.0884 0.5628 H 0 0 0 0 0 0 0.3434 5.3502 -0.2674 H 0 0 0 0 0 0 -0.3740 4.0468 -1.1944 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03970412 > 30.5304 > 6.26027e-05 > 1 > ZINC03970412-2339 $$$$ ZINC03970781 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -9.6874 -0.2177 -5.6923 C 0 0 0 0 0 0 -8.4397 0.0371 -6.5129 C 0 0 0 0 0 0 -8.4558 -0.1678 -7.9074 C 0 0 0 0 0 0 -7.2916 0.0585 -8.6657 C 0 0 0 0 0 0 -6.1109 0.4952 -8.0351 C 0 0 0 0 0 0 -6.0924 0.7252 -6.6404 C 0 0 0 0 0 0 -7.2556 0.4734 -5.8831 C 0 0 0 0 0 0 -4.9187 1.1165 -5.9433 N 0 0 0 0 0 0 -4.0042 2.0774 -6.2436 C 0 0 0 0 0 0 -3.9772 3.1273 -7.5308 S 0 0 0 0 0 0 -3.0292 2.1554 -5.3085 N 0 0 0 0 0 0 -2.9418 1.3993 -4.1799 N 0 0 0 0 0 0 -1.9533 1.5615 -3.3644 C 0 0 0 0 0 0 -0.7936 2.4620 -3.4073 C 0 0 0 0 0 0 -0.3696 3.4364 -4.3383 C 0 0 0 0 0 0 0.8232 4.1449 -4.0699 C 0 0 0 0 0 0 1.5722 3.8830 -2.8983 C 0 0 0 0 0 0 1.1419 2.9065 -1.9745 C 0 0 0 0 0 0 -0.0482 2.2093 -2.2577 C 0 0 0 0 0 0 -0.6726 1.2011 -1.4971 N 0 0 0 0 0 0 -1.8000 0.7868 -2.1090 C 0 0 0 0 0 0 -2.5793 -0.0811 -1.7100 O 0 0 0 0 0 0 -0.1678 0.7047 -0.2182 C 0 0 0 0 0 0 -0.5340 1.6396 0.9186 C 0 0 0 0 0 0 -1.2175 1.2696 2.0122 C 0 0 0 0 0 0 -9.6910 -1.2430 -5.3218 H 0 0 0 0 0 0 -9.7351 0.4576 -4.8376 H 0 0 0 0 0 0 -10.5861 -0.0649 -6.2907 H 0 0 0 0 0 0 -9.3567 -0.5042 -8.4006 H 0 0 0 0 0 0 -7.3006 -0.1060 -9.7331 H 0 0 0 0 0 0 -5.2226 0.6479 -8.6303 H 0 0 0 0 0 0 -7.2445 0.6238 -4.8132 H 0 0 0 0 0 0 -4.7825 0.6885 -5.0384 H 0 0 0 0 0 0 -2.3106 2.8486 -5.4488 H 0 0 0 0 0 0 -0.9165 3.6586 -5.2408 H 0 0 0 0 0 0 1.1686 4.8957 -4.7670 H 0 0 0 0 0 0 2.4824 4.4350 -2.7094 H 0 0 0 0 0 0 1.7143 2.7066 -1.0800 H 0 0 0 0 0 0 -0.5601 -0.2950 -0.0199 H 0 0 0 0 0 0 0.9163 0.6016 -0.2645 H 0 0 0 0 0 0 -0.2090 2.6660 0.8225 H 0 0 0 0 0 0 -1.5601 0.2528 2.1435 H 0 0 0 0 0 0 -1.4479 1.9796 2.7932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03970781 > 57.406 > 0.000157575 > 1 > ZINC03970781-2340 $$$$ ZINC03970782 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.0338 4.6864 -1.8692 C 0 0 0 0 0 0 0.0172 3.5673 -0.8484 C 0 0 0 0 0 0 -1.0654 3.4423 0.0459 C 0 0 0 0 0 0 -1.0787 2.4023 0.9946 C 0 0 0 0 0 0 -0.0158 1.4806 1.0479 C 0 0 0 0 0 0 1.0609 1.5835 0.1381 C 0 0 0 0 0 0 1.0799 2.6414 -0.7950 C 0 0 0 0 0 0 2.1811 0.7122 0.1825 N 0 0 0 0 0 0 2.2263 -0.6451 0.2596 C 0 0 0 0 0 0 0.9561 -1.7162 0.2820 S 0 0 0 0 0 0 3.5018 -1.1008 0.2837 N 0 0 0 0 0 0 4.6332 -0.3320 0.2515 N 0 0 0 0 0 0 5.7873 -0.9138 0.2915 C 0 0 0 0 0 0 7.0778 -0.2480 0.2660 C 0 0 0 0 0 0 7.4075 1.1178 0.1935 C 0 0 0 0 0 0 8.7774 1.4667 0.1773 C 0 0 0 0 0 0 9.7781 0.4648 0.2306 C 0 0 0 0 0 0 9.4286 -0.9028 0.3038 C 0 0 0 0 0 0 8.0596 -1.2303 0.3233 C 0 0 0 0 0 0 7.4503 -2.4995 0.3912 N 0 0 0 0 0 0 6.1074 -2.3701 0.3680 C 0 0 0 0 0 0 5.2759 -3.2811 0.3972 O 0 0 0 0 0 0 8.1872 -3.7599 0.4536 C 0 0 0 0 0 0 8.5713 -4.2397 -0.9320 C 0 0 0 0 0 0 9.8262 -4.5112 -1.3218 C 0 0 0 0 0 0 -0.4251 4.3518 -2.7998 H 0 0 0 0 0 0 -0.5186 5.5538 -1.5065 H 0 0 0 0 0 0 1.0546 5.0039 -2.0835 H 0 0 0 0 0 0 -1.8880 4.1422 0.0105 H 0 0 0 0 0 0 -1.9047 2.3090 1.6843 H 0 0 0 0 0 0 -0.0349 0.6952 1.7896 H 0 0 0 0 0 0 1.9064 2.7370 -1.4838 H 0 0 0 0 0 0 3.0820 1.1436 0.0477 H 0 0 0 0 0 0 3.6556 -2.1081 0.3327 H 0 0 0 0 0 0 6.6375 1.8746 0.1505 H 0 0 0 0 0 0 9.0648 2.5072 0.1216 H 0 0 0 0 0 0 10.8210 0.7490 0.2140 H 0 0 0 0 0 0 10.1916 -1.6672 0.3395 H 0 0 0 0 0 0 9.0708 -3.6477 1.0823 H 0 0 0 0 0 0 7.5716 -4.5275 0.9265 H 0 0 0 0 0 0 7.7577 -4.3711 -1.6326 H 0 0 0 0 0 0 10.6642 -4.3973 -0.6494 H 0 0 0 0 0 0 10.0331 -4.8547 -2.3253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03970782 > 53.0501 > 0.000108201 > 1 > ZINC03970782-2341 $$$$ ZINC03970783 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.4046 -1.5788 -5.9246 C 0 0 0 0 0 0 -6.3871 -0.6205 -6.5765 C 0 0 0 0 0 0 -7.5024 -1.1386 -7.2686 C 0 0 0 0 0 0 -8.4292 -0.2712 -7.8763 C 0 0 0 0 0 0 -8.2500 1.1213 -7.7872 C 0 0 0 0 0 0 -7.1410 1.6451 -7.0969 C 0 0 0 0 0 0 -6.1911 0.7805 -6.5056 C 0 0 0 0 0 0 -5.0886 1.2748 -5.7576 N 0 0 0 0 0 0 -4.1925 2.2523 -6.0586 C 0 0 0 0 0 0 -4.1157 3.2217 -7.4054 S 0 0 0 0 0 0 -3.2447 2.3756 -5.1007 N 0 0 0 0 0 0 -3.1348 1.6049 -3.9838 N 0 0 0 0 0 0 -2.1864 1.8213 -3.1343 C 0 0 0 0 0 0 -1.1150 2.8253 -3.1058 C 0 0 0 0 0 0 -0.7680 3.8824 -3.9761 C 0 0 0 0 0 0 0.3485 4.6830 -3.6451 C 0 0 0 0 0 0 1.0967 4.4312 -2.4709 C 0 0 0 0 0 0 0.7410 3.3742 -1.6058 C 0 0 0 0 0 0 -0.3733 2.5857 -1.9509 C 0 0 0 0 0 0 -0.9194 1.4906 -1.2525 N 0 0 0 0 0 0 -1.9909 1.0056 -1.9113 C 0 0 0 0 0 0 -2.6925 0.0490 -1.5761 O 0 0 0 0 0 0 -0.3977 0.9806 0.0141 C 0 0 0 0 0 0 -0.8719 1.8221 1.1835 C 0 0 0 0 0 0 -1.5409 1.3389 2.2412 C 0 0 0 0 0 0 -5.4084 -1.4510 -4.8418 H 0 0 0 0 0 0 -5.6556 -2.6171 -6.1419 H 0 0 0 0 0 0 -4.3944 -1.3955 -6.2922 H 0 0 0 0 0 0 -7.6547 -2.2059 -7.3368 H 0 0 0 0 0 0 -9.2806 -0.6737 -8.4059 H 0 0 0 0 0 0 -8.9639 1.7905 -8.2444 H 0 0 0 0 0 0 -7.0287 2.7168 -7.0234 H 0 0 0 0 0 0 -4.8546 0.7463 -4.9297 H 0 0 0 0 0 0 -2.5346 3.0774 -5.2421 H 0 0 0 0 0 0 -1.3201 4.1027 -4.8759 H 0 0 0 0 0 0 0.6344 5.4983 -4.2952 H 0 0 0 0 0 0 1.9475 5.0547 -2.2334 H 0 0 0 0 0 0 1.3112 3.1839 -0.7078 H 0 0 0 0 0 0 -0.7003 -0.0590 0.1559 H 0 0 0 0 0 0 0.6921 0.9789 -0.0096 H 0 0 0 0 0 0 -0.6409 2.8773 1.1432 H 0 0 0 0 0 0 -1.7912 0.2900 2.3167 H 0 0 0 0 0 0 -1.8520 1.9864 3.0482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03970783 > 53.697 > 8.36962e-05 > 1 > ZINC03970783-2342 $$$$ ZINC03970784 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 6.5614 2.6935 -1.1216 C 0 0 0 0 0 0 7.1724 1.4822 -0.4389 C 0 0 0 0 0 0 8.5751 1.3944 -0.3102 C 0 0 0 0 0 0 9.1643 0.2798 0.3158 C 0 0 0 0 0 0 8.3526 -0.7510 0.8234 C 0 0 0 0 0 0 6.9530 -0.6690 0.7008 C 0 0 0 0 0 0 6.3545 0.4362 0.0536 C 0 0 0 0 0 0 4.9428 0.5702 -0.0318 N 0 0 0 0 0 0 4.0103 -0.3167 -0.4712 C 0 0 0 0 0 0 4.2507 -1.8521 -1.0588 S 0 0 0 0 0 0 2.7624 0.2077 -0.4210 N 0 0 0 0 0 0 2.4325 1.4615 0.0168 N 0 0 0 0 0 0 1.1905 1.8209 0.0107 C 0 0 0 0 0 0 0.6743 3.1067 0.4459 C 0 0 0 0 0 0 1.3346 4.2358 0.9642 C 0 0 0 0 0 0 0.5489 5.3582 1.3129 C 0 0 0 0 0 0 -0.8579 5.3352 1.1438 C 0 0 0 0 0 0 -1.5046 4.1919 0.6217 C 0 0 0 0 0 0 -0.7052 3.0858 0.2765 C 0 0 0 0 0 0 -1.0940 1.8395 -0.2549 N 0 0 0 0 0 0 -0.0123 1.0508 -0.4242 C 0 0 0 0 0 0 0.0002 -0.1050 -0.8556 O 0 0 0 0 0 0 -2.4767 1.4699 -0.5498 C 0 0 0 0 0 0 -3.1777 0.9391 0.6849 C 0 0 0 0 0 0 -4.3174 1.4393 1.1862 C 0 0 0 0 0 0 5.9674 3.2706 -0.4132 H 0 0 0 0 0 0 7.3295 3.3488 -1.5327 H 0 0 0 0 0 0 5.9165 2.3794 -1.9433 H 0 0 0 0 0 0 9.2090 2.1808 -0.6931 H 0 0 0 0 0 0 10.2389 0.2161 0.4085 H 0 0 0 0 0 0 8.8004 -1.6058 1.3087 H 0 0 0 0 0 0 6.3412 -1.4620 1.1061 H 0 0 0 0 0 0 4.5770 1.4900 0.1554 H 0 0 0 0 0 0 1.9812 -0.3693 -0.7332 H 0 0 0 0 0 0 2.4073 4.2424 1.0940 H 0 0 0 0 0 0 1.0248 6.2414 1.7152 H 0 0 0 0 0 0 -1.4439 6.2008 1.4192 H 0 0 0 0 0 0 -2.5780 4.1720 0.4984 H 0 0 0 0 0 0 -3.0142 2.3244 -0.9618 H 0 0 0 0 0 0 -2.4987 0.6957 -1.3192 H 0 0 0 0 0 0 -2.7097 0.0938 1.1713 H 0 0 0 0 0 0 -4.7694 1.0113 2.0695 H 0 0 0 0 0 0 -4.8171 2.2791 0.7256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03970784 > 49.5435 > 7.82059e-05 > 1 > ZINC03970784-2343 $$$$ ZINC03970793 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -9.6635 -0.5539 -8.6288 C 0 0 0 0 0 0 -8.3968 -0.0932 -7.9381 C 0 0 0 0 0 0 -7.2237 0.1305 -8.6866 C 0 0 0 0 0 0 -6.0452 0.5581 -8.0453 C 0 0 0 0 0 0 -6.0339 0.7820 -6.6496 C 0 0 0 0 0 0 -7.2028 0.5318 -5.9015 C 0 0 0 0 0 0 -8.3813 0.1035 -6.5425 C 0 0 0 0 0 0 -4.8628 1.1654 -5.9438 N 0 0 0 0 0 0 -3.9430 2.1243 -6.2347 C 0 0 0 0 0 0 -3.9064 3.1814 -7.5158 S 0 0 0 0 0 0 -2.9718 2.1930 -5.2950 N 0 0 0 0 0 0 -2.8910 1.4289 -4.1714 N 0 0 0 0 0 0 -1.9057 1.5833 -3.3504 C 0 0 0 0 0 0 -0.7446 2.4824 -3.3814 C 0 0 0 0 0 0 -0.3153 3.4635 -4.3027 C 0 0 0 0 0 0 0.8774 4.1680 -4.0237 C 0 0 0 0 0 0 1.6212 3.8957 -2.8512 C 0 0 0 0 0 0 1.1856 2.9125 -1.9370 C 0 0 0 0 0 0 -0.0043 2.2194 -2.2306 C 0 0 0 0 0 0 -0.6335 1.2063 -1.4806 N 0 0 0 0 0 0 -1.7590 0.7986 -2.1004 C 0 0 0 0 0 0 -2.5411 -0.0713 -1.7117 O 0 0 0 0 0 0 -0.1349 0.6991 -0.2035 C 0 0 0 0 0 0 -0.5045 1.6256 0.9390 C 0 0 0 0 0 0 -1.1932 1.2480 2.0267 C 0 0 0 0 0 0 -9.6931 -1.6428 -8.6729 H 0 0 0 0 0 0 -10.5478 -0.2065 -8.0939 H 0 0 0 0 0 0 -9.7137 -0.1667 -9.6469 H 0 0 0 0 0 0 -7.2185 -0.0271 -9.7553 H 0 0 0 0 0 0 -5.1524 0.7090 -8.6340 H 0 0 0 0 0 0 -7.2061 0.6756 -4.8309 H 0 0 0 0 0 0 -9.2716 -0.0742 -5.9569 H 0 0 0 0 0 0 -4.7323 0.7317 -5.0407 H 0 0 0 0 0 0 -2.2499 2.8843 -5.4282 H 0 0 0 0 0 0 -0.8582 3.6939 -5.2056 H 0 0 0 0 0 0 1.2269 4.9239 -4.7134 H 0 0 0 0 0 0 2.5314 4.4448 -2.6541 H 0 0 0 0 0 0 1.7539 2.7047 -1.0417 H 0 0 0 0 0 0 -0.5295 -0.3015 -0.0148 H 0 0 0 0 0 0 0.9493 0.5946 -0.2461 H 0 0 0 0 0 0 -0.1775 2.6522 0.8524 H 0 0 0 0 0 0 -1.5380 0.2308 2.1485 H 0 0 0 0 0 0 -1.4260 1.9523 2.8123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03970793 > 55.6534 > 0.000119312 > 1 > ZINC03970793-2344 $$$$ ZINC03970794 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 10.5975 0.0244 0.3781 C 0 0 0 0 0 0 9.0925 0.1286 0.2436 C 0 0 0 0 0 0 8.4554 -0.3135 -0.9334 C 0 0 0 0 0 0 7.0562 -0.2187 -1.0594 C 0 0 0 0 0 0 6.2791 0.3050 -0.0014 C 0 0 0 0 0 0 6.9230 0.7693 1.1642 C 0 0 0 0 0 0 8.3225 0.6751 1.2903 C 0 0 0 0 0 0 4.8722 0.4705 -0.0984 N 0 0 0 0 0 0 3.9190 -0.4039 -0.5196 C 0 0 0 0 0 0 4.1148 -1.9775 -1.0160 S 0 0 0 0 0 0 2.6812 0.1439 -0.4653 N 0 0 0 0 0 0 2.3793 1.4151 -0.0591 N 0 0 0 0 0 0 1.1451 1.8002 -0.0714 C 0 0 0 0 0 0 0.6575 3.1093 0.3264 C 0 0 0 0 0 0 1.3436 4.2409 0.8040 C 0 0 0 0 0 0 0.5828 5.3891 1.1222 C 0 0 0 0 0 0 -0.8253 5.3888 0.9635 C 0 0 0 0 0 0 -1.4982 4.2430 0.4816 C 0 0 0 0 0 0 -0.7233 3.1109 0.1661 C 0 0 0 0 0 0 -1.1402 1.8572 -0.3249 N 0 0 0 0 0 0 -0.0757 1.0419 -0.4762 C 0 0 0 0 0 0 -0.0893 -0.1269 -0.8708 O 0 0 0 0 0 0 -2.5319 1.5068 -0.6006 C 0 0 0 0 0 0 -3.2350 1.0259 0.6532 C 0 0 0 0 0 0 -4.3611 1.5632 1.1469 C 0 0 0 0 0 0 11.0740 0.9214 -0.0177 H 0 0 0 0 0 0 10.8892 -0.0887 1.4227 H 0 0 0 0 0 0 10.9772 -0.8379 -0.1709 H 0 0 0 0 0 0 9.0340 -0.7265 -1.7468 H 0 0 0 0 0 0 6.5858 -0.5515 -1.9733 H 0 0 0 0 0 0 6.3465 1.1894 1.9750 H 0 0 0 0 0 0 8.8010 1.0233 2.1940 H 0 0 0 0 0 0 4.5007 1.3272 0.2811 H 0 0 0 0 0 0 1.8858 -0.4270 -0.7517 H 0 0 0 0 0 0 2.4174 4.2309 0.9245 H 0 0 0 0 0 0 1.0791 6.2753 1.4921 H 0 0 0 0 0 0 -1.3921 6.2744 1.2147 H 0 0 0 0 0 0 -2.5725 4.2410 0.3653 H 0 0 0 0 0 0 -3.0551 2.3595 -1.0340 H 0 0 0 0 0 0 -2.5741 0.7112 -1.3470 H 0 0 0 0 0 0 -2.7808 0.1856 1.1609 H 0 0 0 0 0 0 -4.8469 2.3994 0.6653 H 0 0 0 0 0 0 -4.8157 1.1700 2.0450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03970794 > 51.265 > 0.00010686 > 1 > ZINC03970794-2345 $$$$ ZINC03970856 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.3302 9.7668 -1.3817 C 0 0 0 0 0 0 4.2655 9.5018 -0.3232 C 0 0 0 0 0 0 3.9014 10.4309 0.3953 O 0 0 0 0 0 0 3.7073 8.1222 -0.2273 C 0 0 0 0 0 0 4.1956 7.0585 -1.0230 C 0 0 0 0 0 0 3.6173 5.7768 -0.9346 C 0 0 0 0 0 0 2.5346 5.5407 -0.0607 C 0 0 0 0 0 0 2.0684 6.5886 0.7600 C 0 0 0 0 0 0 2.6504 7.8683 0.6763 C 0 0 0 0 0 0 1.9594 4.3213 -0.0003 N 0 0 0 0 0 0 2.7699 3.2265 0.5457 C 0 0 0 0 0 0 1.8429 2.0502 0.5651 C 0 0 0 0 0 0 2.0896 0.7454 1.0270 C 0 0 0 0 0 0 1.0359 -0.1930 0.9447 C 0 0 0 0 0 0 -0.2229 0.1816 0.4134 C 0 0 0 0 0 0 -0.4455 1.5004 -0.0446 C 0 0 0 0 0 0 0.6156 2.4202 0.0437 C 0 0 0 0 0 0 0.6773 3.8415 -0.3554 C 0 0 0 0 0 0 -0.3783 4.3795 -0.8990 N 0 0 0 0 0 0 -0.3587 5.6632 -1.4136 C 0 0 0 0 0 0 -1.1784 6.5229 -1.0994 O 0 0 0 0 0 0 0.5355 5.8396 -2.4072 N 0 0 0 0 0 0 1.0596 7.0488 -2.9381 C 0 0 0 0 0 0 0.8630 8.3188 -2.3423 C 0 0 0 0 0 0 1.4777 9.4623 -2.8873 C 0 0 0 0 0 0 2.2933 9.3492 -4.0275 C 0 0 0 0 0 0 2.4866 8.0928 -4.6302 C 0 0 0 0 0 0 1.8734 6.9478 -4.0861 C 0 0 0 0 0 0 3.0730 10.7444 -4.6733 Cl 0 0 0 0 0 0 4.9522 9.5128 -2.3716 H 0 0 0 0 0 0 5.6031 10.8219 -1.3812 H 0 0 0 0 0 0 6.2247 9.1798 -1.1773 H 0 0 0 0 0 0 5.0042 7.2093 -1.7224 H 0 0 0 0 0 0 3.9887 4.9830 -1.5660 H 0 0 0 0 0 0 1.2445 6.4204 1.4392 H 0 0 0 0 0 0 2.2643 8.6651 1.2974 H 0 0 0 0 0 0 3.1115 3.4610 1.5546 H 0 0 0 0 0 0 3.6344 3.0184 -0.0853 H 0 0 0 0 0 0 3.0508 0.4676 1.4345 H 0 0 0 0 0 0 1.1902 -1.2046 1.2920 H 0 0 0 0 0 0 -1.0207 -0.5449 0.3579 H 0 0 0 0 0 0 -1.4007 1.7998 -0.4518 H 0 0 0 0 0 0 0.9721 4.9931 -2.7335 H 0 0 0 0 0 0 0.2709 8.4395 -1.4483 H 0 0 0 0 0 0 1.3341 10.4251 -2.4194 H 0 0 0 0 0 0 3.1113 8.0076 -5.5068 H 0 0 0 0 0 0 2.0396 5.9889 -4.5544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03970856 > 24.7399 > 7.81739e-05 > 1 > ZINC03970856-2346 $$$$ ZINC03970903 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 4.9275 13.1635 -0.8005 C 0 0 0 0 0 0 3.5273 13.0568 -0.1666 C 0 0 0 0 0 0 3.4995 11.8240 0.7047 C 0 0 0 0 0 0 4.2238 11.5832 1.8878 C 0 0 0 0 0 0 4.0523 10.3409 2.5364 C 0 0 0 0 0 0 3.1734 9.3698 2.0012 C 0 0 0 0 0 0 2.4568 9.6278 0.8112 C 0 0 0 0 0 0 2.6399 10.8718 0.1747 C 0 0 0 0 0 0 2.0723 11.3437 -0.9462 N 0 0 0 0 0 0 2.4422 12.6708 -1.1979 C 0 0 0 0 0 0 1.8486 13.4405 -2.1437 C 0 0 0 0 0 0 2.1395 14.8519 -2.4566 C 0 0 0 0 0 0 3.2621 15.3509 -2.4634 O 0 0 0 0 0 0 0.9633 15.7203 -2.8728 C 0 0 0 0 0 0 -0.1264 16.0402 -1.4553 S 0 0 0 0 0 0 -1.2674 17.1943 -2.1699 C 0 0 0 0 0 0 -1.9146 17.9550 -1.2810 N 0 0 0 0 0 0 -2.7743 18.7972 -1.9208 C 0 0 0 0 0 0 -2.9473 18.8415 -3.3306 C 0 0 0 0 0 0 -3.9365 19.8579 -3.5863 C 0 0 0 0 0 0 -4.5509 20.3920 -4.7426 C 0 0 0 0 0 0 -5.5139 21.4154 -4.6451 C 0 0 0 0 0 0 -5.8800 21.9237 -3.3846 C 0 0 0 0 0 0 -5.2838 21.4096 -2.2182 C 0 0 0 0 0 0 -4.3206 20.3861 -2.3148 C 0 0 0 0 0 0 -3.6044 19.7296 -1.3158 N 0 0 0 0 0 0 -3.6663 19.8927 -0.3224 H 0 0 0 0 0 0 -2.2382 18.0177 -4.1153 N 0 0 0 0 0 0 -1.3817 17.1754 -3.5099 N 0 0 0 0 0 0 1.1535 10.5599 -1.7650 C 0 0 0 0 0 0 3.1600 14.2972 0.6725 C 0 0 0 0 0 0 5.0328 14.0308 -1.4468 H 0 0 0 0 0 0 5.6998 13.2464 -0.0361 H 0 0 0 0 0 0 5.1534 12.2810 -1.3999 H 0 0 0 0 0 0 4.8953 12.3292 2.2858 H 0 0 0 0 0 0 4.5963 10.1316 3.4462 H 0 0 0 0 0 0 3.0484 8.4236 2.5066 H 0 0 0 0 0 0 1.7843 8.8837 0.4142 H 0 0 0 0 0 0 1.0547 13.0145 -2.7344 H 0 0 0 0 0 0 0.4054 15.2283 -3.6692 H 0 0 0 0 0 0 1.3331 16.6675 -3.2661 H 0 0 0 0 0 0 -4.2736 20.0058 -5.7129 H 0 0 0 0 0 0 -5.9720 21.8107 -5.5405 H 0 0 0 0 0 0 -6.6190 22.7089 -3.3132 H 0 0 0 0 0 0 -5.5688 21.8039 -1.2535 H 0 0 0 0 0 0 1.2743 10.7952 -2.8223 H 0 0 0 0 0 0 1.3319 9.4901 -1.6609 H 0 0 0 0 0 0 0.1218 10.7659 -1.4787 H 0 0 0 0 0 0 2.1539 14.2076 1.0834 H 0 0 0 0 0 0 3.8461 14.4245 1.5093 H 0 0 0 0 0 0 3.2014 15.2195 0.0971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 29 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03970903 > 23.6898 > 9.61552e-05 > 1 > ZINC03970903-2347 $$$$ ZINC03971202 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -1.6025 1.7835 -1.7459 C 0 0 0 0 0 0 -0.2768 1.0295 -1.9104 C 0 0 0 0 0 0 0.3908 0.8246 -0.6334 N 0 0 0 0 0 0 0.2242 -0.2627 0.2167 C 0 0 0 0 0 0 -0.5646 -1.4279 0.1640 C 0 0 0 0 0 0 -0.4928 -2.3541 1.2240 C 0 0 0 0 0 0 0.3607 -2.1099 2.3205 C 0 0 0 0 0 0 1.1471 -0.9387 2.3662 C 0 0 0 0 0 0 1.0898 0.0015 1.3159 C 0 0 0 0 0 0 1.7570 1.1977 1.1515 N 0 0 0 0 0 0 1.2927 1.6300 -0.0201 C 0 0 0 0 0 0 1.7994 3.1567 -0.7470 S 0 0 0 0 0 0 2.9327 3.7515 0.5586 C 0 0 0 0 0 0 3.6011 5.0955 0.3296 C 0 0 0 0 0 0 3.2356 5.6922 -0.8784 N 0 0 0 0 0 0 2.5868 5.2107 -1.4810 H 0 0 0 0 0 0 3.7068 6.8797 -1.2790 C 0 0 0 0 0 0 3.3764 7.3943 -2.3457 O 0 0 0 0 0 0 4.6686 7.5382 -0.3309 C 0 0 0 0 0 0 5.2463 8.7922 -0.6203 C 0 0 0 0 0 0 6.1441 9.3791 0.2926 C 0 0 0 0 0 0 6.4632 8.7132 1.4921 C 0 0 0 0 0 0 5.8869 7.4607 1.7824 C 0 0 0 0 0 0 4.9869 6.8636 0.8761 C 0 0 0 0 0 0 4.4253 5.6129 1.1892 N 0 0 0 0 0 0 -2.0951 1.9172 -2.7095 H 0 0 0 0 0 0 -2.2894 1.2410 -1.0952 H 0 0 0 0 0 0 -1.4447 2.7733 -1.3162 H 0 0 0 0 0 0 0.3884 1.5661 -2.5877 H 0 0 0 0 0 0 -0.4543 0.0566 -2.3699 H 0 0 0 0 0 0 -1.2171 -1.6072 -0.6769 H 0 0 0 0 0 0 -1.0929 -3.2546 1.1989 H 0 0 0 0 0 0 0.4119 -2.8241 3.1314 H 0 0 0 0 0 0 1.7998 -0.7497 3.2047 H 0 0 0 0 0 0 2.3794 3.8054 1.4970 H 0 0 0 0 0 0 3.7150 3.0051 0.7023 H 0 0 0 0 0 0 4.9998 9.3013 -1.5417 H 0 0 0 0 0 0 6.5873 10.3396 0.0721 H 0 0 0 0 0 0 7.1517 9.1632 2.1922 H 0 0 0 0 0 0 6.1379 6.9576 2.7052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 25 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC03971202 > -22.9293 > 0.000141338 > 1 > ZINC03971202-2348 $$$$ ZINC03971202 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.5535 2.0595 2.1061 C 0 0 0 0 0 0 -0.7706 1.6037 0.6577 C 0 0 0 0 0 0 0.3301 2.0166 -0.2255 N 0 0 0 0 0 0 1.5010 1.2554 -0.2723 C 0 0 0 0 0 0 1.8932 0.0970 0.3941 C 0 0 0 0 0 0 3.1863 -0.3957 0.1127 C 0 0 0 0 0 0 4.0381 0.2593 -0.8035 C 0 0 0 0 0 0 3.6306 1.4318 -1.4799 C 0 0 0 0 0 0 2.3507 1.9058 -1.1957 C 0 0 0 0 0 0 0.4407 3.0883 -1.0563 C 0 0 0 0 0 0 -0.7408 4.3668 -1.2958 S 0 0 0 0 0 0 -0.2691 5.6561 -0.0975 C 0 0 0 0 0 0 1.2098 5.5453 0.2362 C 0 0 0 0 0 0 1.5168 4.9827 1.3991 N 0 0 0 0 0 0 2.3673 4.2159 3.4229 H 0 0 0 0 0 0 2.8121 4.7917 1.6686 C 0 0 0 0 0 0 3.1186 4.1953 2.8503 O 0 0 0 0 0 0 3.8125 5.1370 0.7448 C 0 0 0 0 0 0 5.1850 4.9238 0.9954 C 0 0 0 0 0 0 6.1361 5.2976 0.0263 C 0 0 0 0 0 0 5.7146 5.8803 -1.1838 C 0 0 0 0 0 0 4.3406 6.0785 -1.4261 C 0 0 0 0 0 0 3.3797 5.7259 -0.4617 C 0 0 0 0 0 0 2.0699 5.8738 -0.7243 N 0 0 0 0 0 0 -1.3790 1.7339 2.7405 H 0 0 0 0 0 0 0.3655 1.6524 2.5278 H 0 0 0 0 0 0 -0.5007 3.1462 2.1756 H 0 0 0 0 0 0 -1.6960 2.0309 0.2675 H 0 0 0 0 0 0 -0.8865 0.5205 0.5983 H 0 0 0 0 0 0 1.2461 -0.4004 1.1038 H 0 0 0 0 0 0 3.5317 -1.2927 0.6151 H 0 0 0 0 0 0 5.0260 -0.1486 -0.9876 H 0 0 0 0 0 0 4.2941 1.9283 -2.1753 H 0 0 0 0 0 0 -0.4921 6.6419 -0.5060 H 0 0 0 0 0 0 -0.8668 5.5368 0.8071 H 0 0 0 0 0 0 5.5071 4.4897 1.9325 H 0 0 0 0 0 0 7.1924 5.1558 0.2203 H 0 0 0 0 0 0 6.4467 6.1853 -1.9193 H 0 0 0 0 0 0 4.0181 6.5443 -2.3456 H 0 0 0 0 0 0 1.6484 3.0135 -1.6702 N 0 3 0 0 0 0 1.9614 3.7397 -2.3013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 40 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 24 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03971202 > -95.8757 > 0.000113988 > 1 > ZINC03971202-2349 $$$$ ZINC03971202 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.7620 2.2774 1.4540 C 0 0 0 0 0 0 -1.2072 2.1191 0.0327 C 0 0 0 0 0 0 0.0389 1.3369 0.0086 N 0 0 0 0 0 0 -0.0265 -0.0582 0.0138 C 0 0 0 0 0 0 -1.0991 -0.9463 0.0473 C 0 0 0 0 0 0 -0.7896 -2.3238 0.0421 C 0 0 0 0 0 0 0.5478 -2.7746 0.0049 C 0 0 0 0 0 0 1.6312 -1.8663 -0.0274 C 0 0 0 0 0 0 1.3124 -0.5080 -0.0215 C 0 0 0 0 0 0 1.3358 1.7465 -0.0263 C 0 0 0 0 0 0 1.8861 3.4197 -0.0399 S 0 0 0 0 0 0 3.7040 3.3532 0.0035 C 0 0 0 0 0 0 4.4365 4.6805 -0.0155 C 0 0 0 0 0 0 5.7334 4.6864 -0.0432 N 0 0 0 0 0 0 2.6206 5.7223 0.0174 H 0 0 0 0 0 0 6.3822 5.9299 -0.0592 C 0 0 0 0 0 0 7.6069 6.0386 -0.0857 O 0 0 0 0 0 0 5.5317 7.1882 -0.0430 C 0 0 0 0 0 0 6.1062 8.4777 -0.0574 C 0 0 0 0 0 0 5.2777 9.6180 -0.0418 C 0 0 0 0 0 0 3.8758 9.4757 -0.0118 C 0 0 0 0 0 0 3.2932 8.1931 0.0028 C 0 0 0 0 0 0 4.1237 7.0544 -0.0128 C 0 0 0 0 0 0 3.6277 5.8073 -0.0001 N 0 0 0 0 0 0 -2.6768 2.8719 1.4465 H 0 0 0 0 0 0 -2.0016 1.3155 1.9077 H 0 0 0 0 0 0 -1.0496 2.7868 2.1040 H 0 0 0 0 0 0 -1.0015 3.1007 -0.3973 H 0 0 0 0 0 0 -1.9382 1.6474 -0.6257 H 0 0 0 0 0 0 -2.1250 -0.6039 0.0796 H 0 0 0 0 0 0 -1.5969 -3.0482 0.0680 H 0 0 0 0 0 0 0.7424 -3.8419 0.0022 H 0 0 0 0 0 0 2.6500 -2.2297 -0.0547 H 0 0 0 0 0 0 4.0077 2.8131 0.9011 H 0 0 0 0 0 0 4.0467 2.7683 -0.8508 H 0 0 0 0 0 0 7.1802 8.5981 -0.0804 H 0 0 0 0 0 0 5.7200 10.6043 -0.0528 H 0 0 0 0 0 0 3.2476 10.3549 0.0000 H 0 0 0 0 0 0 2.2171 8.1018 0.0258 H 0 0 0 0 0 0 2.1185 0.6338 -0.0451 N 0 3 0 0 0 0 3.1267 0.6704 -0.0731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 40 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 24 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03971202 > 16.2978 > 7.61766e-05 > 1 > ZINC03971202-2350 $$$$ ZINC03971202 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.1207 2.5761 0.2509 C 0 0 0 0 0 0 -0.4601 1.8395 -0.9237 C 0 0 0 0 0 0 0.6826 1.0102 -0.5049 N 0 0 0 0 0 0 0.4366 -0.2364 0.0802 C 0 0 0 0 0 0 -0.7431 -0.9008 0.4093 C 0 0 0 0 0 0 -0.6164 -2.1756 1.0031 C 0 0 0 0 0 0 0.6507 -2.7479 1.2480 C 0 0 0 0 0 0 1.8436 -2.0696 0.9075 C 0 0 0 0 0 0 1.7050 -0.8112 0.3217 C 0 0 0 0 0 0 2.0256 1.2034 -0.6332 C 0 0 0 0 0 0 2.8481 2.5894 -1.3323 S 0 0 0 0 0 0 2.1799 4.0388 -0.4572 C 0 0 0 0 0 0 3.1250 5.2151 -0.3161 C 0 0 0 0 0 0 3.9205 5.4066 -1.4465 N 0 0 0 0 0 0 3.8300 4.7913 -2.2378 H 0 0 0 0 0 0 4.8427 6.3745 -1.5294 C 0 0 0 0 0 0 5.5495 6.5175 -2.5235 O 0 0 0 0 0 0 4.9524 7.2600 -0.3208 C 0 0 0 0 0 0 5.8719 8.3285 -0.2723 C 0 0 0 0 0 0 5.9468 9.1380 0.8777 C 0 0 0 0 0 0 5.1042 8.8794 1.9762 C 0 0 0 0 0 0 4.1854 7.8123 1.9297 C 0 0 0 0 0 0 4.1014 6.9949 0.7839 C 0 0 0 0 0 0 3.1765 5.9353 0.7615 N 0 0 0 0 0 0 -1.9504 3.1911 -0.1010 H 0 0 0 0 0 0 -1.5231 1.8863 0.9927 H 0 0 0 0 0 0 -0.4229 3.2387 0.7615 H 0 0 0 0 0 0 -0.1101 2.5533 -1.6703 H 0 0 0 0 0 0 -1.1832 1.2036 -1.4373 H 0 0 0 0 0 0 -1.7166 -0.4666 0.2241 H 0 0 0 0 0 0 -1.5116 -2.7248 1.2756 H 0 0 0 0 0 0 0.7042 -3.7301 1.7057 H 0 0 0 0 0 0 2.8070 -2.5239 1.0987 H 0 0 0 0 0 0 1.2627 4.3742 -0.9411 H 0 0 0 0 0 0 1.8996 3.7135 0.5452 H 0 0 0 0 0 0 6.5177 8.5274 -1.1166 H 0 0 0 0 0 0 6.6498 9.9582 0.9160 H 0 0 0 0 0 0 5.1619 9.5027 2.8569 H 0 0 0 0 0 0 3.5436 7.6260 2.7788 H 0 0 0 0 0 0 2.6525 0.1067 -0.1367 N 0 3 0 0 0 0 3.6591 0.0162 -0.1334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 40 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 24 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03971202 > 6.79723 > 0.000108769 > 1 > ZINC03971202-2351 $$$$ ZINC03971202 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.9026 1.9887 2.6465 C 0 0 0 0 0 0 -1.0908 2.0833 1.1270 C 0 0 0 0 0 0 -0.0479 1.3668 0.4076 N 0 0 0 0 0 0 -0.0828 0.0313 0.0241 C 0 0 0 0 0 0 -1.0277 -1.0016 0.1774 C 0 0 0 0 0 0 -0.7412 -2.2781 -0.3470 C 0 0 0 0 0 0 0.4792 -2.5104 -1.0158 C 0 0 0 0 0 0 1.4213 -1.4699 -1.1640 C 0 0 0 0 0 0 1.1544 -0.1849 -0.6458 C 0 0 0 0 0 0 1.9177 0.9634 -0.6720 N 0 0 0 0 0 0 1.1469 1.8405 -0.0273 C 0 0 0 0 0 0 1.6183 3.5117 0.2577 S 0 0 0 0 0 0 3.3382 3.4217 -0.3219 C 0 0 0 0 0 0 4.0113 4.7578 -0.1058 C 0 0 0 0 0 0 4.6706 4.9184 1.0352 N 0 0 0 0 0 0 6.1424 7.1720 2.5745 H 0 0 0 0 0 0 5.2348 6.1100 1.2565 C 0 0 0 0 0 0 5.9025 6.2746 2.4332 O 0 0 0 0 0 0 5.1426 7.1576 0.3207 C 0 0 0 0 0 0 5.7320 8.4290 0.5140 C 0 0 0 0 0 0 5.5905 9.4226 -0.4739 C 0 0 0 0 0 0 4.8661 9.1480 -1.6484 C 0 0 0 0 0 0 4.2869 7.8784 -1.8330 C 0 0 0 0 0 0 4.4155 6.8703 -0.8594 C 0 0 0 0 0 0 3.8587 5.6684 -1.0605 N 0 0 0 0 0 0 -1.6978 2.5198 3.1701 H 0 0 0 0 0 0 -0.9166 0.9520 2.9846 H 0 0 0 0 0 0 0.0464 2.4292 2.9548 H 0 0 0 0 0 0 -1.1040 3.1257 0.8067 H 0 0 0 0 0 0 -2.0580 1.6679 0.8426 H 0 0 0 0 0 0 -1.9577 -0.8161 0.6927 H 0 0 0 0 0 0 -1.4568 -3.0825 -0.2370 H 0 0 0 0 0 0 0.6945 -3.4919 -1.4164 H 0 0 0 0 0 0 2.3561 -1.6450 -1.6741 H 0 0 0 0 0 0 3.8741 2.6434 0.2227 H 0 0 0 0 0 0 3.3625 3.1598 -1.3801 H 0 0 0 0 0 0 6.2969 8.6588 1.4036 H 0 0 0 0 0 0 6.0388 10.3978 -0.3338 H 0 0 0 0 0 0 4.7558 9.9084 -2.4083 H 0 0 0 0 0 0 3.7303 7.6557 -2.7300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 25 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC03971202 > -101.186 > 0.000103387 > 1 > ZINC03971202-2352 $$$$ ZINC03971207 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.1789 2.9210 -0.5636 C 0 0 0 0 0 0 3.2605 1.4288 -0.2476 C 0 0 0 0 0 0 2.2335 0.6999 -0.0742 N 0 0 0 0 0 0 1.0128 1.4009 -0.1524 O 0 0 0 0 0 0 -0.0615 0.5811 -0.0450 C 0 0 0 0 0 0 -0.0200 -0.6435 0.0816 O 0 0 0 0 0 0 -1.1897 1.3809 -0.1156 N 0 0 0 0 0 0 -2.5578 1.0050 -0.0644 C 0 0 0 0 0 0 -3.5097 2.0018 -0.3698 C 0 0 0 0 0 0 -4.8872 1.7109 -0.3337 C 0 0 0 0 0 0 -5.3262 0.4203 0.0132 C 0 0 0 0 0 0 -4.3863 -0.5784 0.3260 C 0 0 0 0 0 0 -3.0079 -0.2904 0.2906 C 0 0 0 0 0 0 -7.0130 0.0653 0.0577 Cl 0 0 0 0 0 0 4.6245 0.8355 -0.1793 C 0 0 0 0 0 0 5.7217 1.5636 0.3408 C 0 0 0 0 0 0 7.0033 0.9799 0.4131 C 0 0 0 0 0 0 7.2103 -0.3438 -0.0187 C 0 0 0 0 0 0 6.1245 -1.0800 -0.5350 C 0 0 0 0 0 0 4.8432 -0.4962 -0.6083 C 0 0 0 0 0 0 8.5053 -0.8927 0.0521 N 0 0 0 0 0 0 9.7606 -0.3621 -0.2246 C 0 0 0 0 0 0 10.6547 -1.3733 0.0502 C 0 0 0 0 0 0 9.9637 -2.4992 0.4998 N 0 0 0 0 0 0 8.6875 -2.1477 0.4826 C 0 0 0 0 0 0 2.9344 3.4829 0.3378 H 0 0 0 0 0 0 4.1178 3.2981 -0.9676 H 0 0 0 0 0 0 2.4143 3.1181 -1.3155 H 0 0 0 0 0 0 -0.9810 2.3554 -0.2532 H 0 0 0 0 0 0 -3.1934 2.9988 -0.6386 H 0 0 0 0 0 0 -5.6099 2.4773 -0.5717 H 0 0 0 0 0 0 -4.7228 -1.5684 0.5959 H 0 0 0 0 0 0 -2.3211 -1.0827 0.5459 H 0 0 0 0 0 0 5.5919 2.5735 0.7017 H 0 0 0 0 0 0 7.8364 1.5386 0.8121 H 0 0 0 0 0 0 6.2767 -2.0906 -0.8828 H 0 0 0 0 0 0 4.0230 -1.0813 -1.0021 H 0 0 0 0 0 0 9.9279 0.6430 -0.5869 H 0 0 0 0 0 0 11.7321 -1.3783 -0.0354 H 0 0 0 0 0 0 7.8965 -2.8160 0.7955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 25 40 1 0 0 0 M END > ZINC03971207 > 4.73435 > 0.000105543 > 1 > ZINC03971207-2353 $$$$ ZINC03971207 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.1936 2.9503 -0.5118 C 0 0 0 0 0 0 3.2635 1.4479 -0.2499 C 0 0 0 0 0 0 2.2326 0.7203 -0.0991 N 0 0 0 0 0 0 1.0140 1.4266 -0.1537 O 0 0 0 0 0 0 -0.0600 0.6037 -0.0570 C 0 0 0 0 0 0 -0.0134 -0.6234 0.0478 O 0 0 0 0 0 0 -1.1903 1.4014 -0.1083 N 0 0 0 0 0 0 -2.5571 1.0197 -0.0595 C 0 0 0 0 0 0 -3.5135 2.0168 -0.3494 C 0 0 0 0 0 0 -4.8898 1.7200 -0.3144 C 0 0 0 0 0 0 -5.3230 0.4231 0.0158 C 0 0 0 0 0 0 -4.3786 -0.5759 0.3134 C 0 0 0 0 0 0 -3.0014 -0.2822 0.2791 C 0 0 0 0 0 0 -7.0079 0.0603 0.0590 Cl 0 0 0 0 0 0 4.6194 0.8360 -0.2047 C 0 0 0 0 0 0 5.7241 1.5202 0.3551 C 0 0 0 0 0 0 6.9928 0.9093 0.4233 C 0 0 0 0 0 0 7.1754 -0.4036 -0.0615 C 0 0 0 0 0 0 6.0812 -1.0948 -0.6224 C 0 0 0 0 0 0 4.8168 -0.4786 -0.6886 C 0 0 0 0 0 0 8.4414 -1.0256 0.0241 N 0 0 0 0 0 0 9.6410 -0.4471 -0.3201 C 0 0 0 0 0 0 10.6218 -1.3783 -0.0881 C 0 0 0 0 0 0 8.6656 -2.2766 0.4581 C 0 0 0 0 0 0 2.9408 3.4804 0.4064 H 0 0 0 0 0 0 4.1391 3.3366 -0.8906 H 0 0 0 0 0 0 2.4374 3.1779 -1.2637 H 0 0 0 0 0 0 -0.9875 2.3793 -0.2304 H 0 0 0 0 0 0 -3.2029 3.0190 -0.6054 H 0 0 0 0 0 0 -5.6165 2.4864 -0.5405 H 0 0 0 0 0 0 -4.7118 -1.5704 0.5708 H 0 0 0 0 0 0 -2.3116 -1.0753 0.5228 H 0 0 0 0 0 0 5.6002 2.5162 0.7574 H 0 0 0 0 0 0 7.8127 1.4528 0.8711 H 0 0 0 0 0 0 6.1918 -2.0969 -1.0114 H 0 0 0 0 0 0 3.9844 -1.0252 -1.1137 H 0 0 0 0 0 0 9.7076 0.5641 -0.7055 H 0 0 0 0 0 0 11.6958 -1.3272 -0.2281 H 0 0 0 0 0 0 7.9149 -2.9706 0.8035 H 0 0 0 0 0 0 9.9863 -2.4929 0.3922 N 0 3 0 0 0 0 10.4480 -3.3572 0.6607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 40 1 0 0 0 24 39 1 0 0 0 24 40 2 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03971207 > 42.8985 > 6.53396e-05 > 1 > ZINC03971207-2354 $$$$ ZINC03971354 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -7.0507 -2.1471 -1.5657 C 0 0 0 0 0 0 -5.8966 -1.4940 -0.8235 C 0 0 0 0 0 0 -5.6523 -0.1186 -0.9943 C 0 0 0 0 0 0 -4.5838 0.4624 -0.3001 C 0 0 0 0 0 0 -3.7688 -0.2132 0.5229 N 0 0 0 0 0 0 -3.9834 -1.5330 0.6951 C 0 0 0 0 0 0 -5.0432 -2.2243 0.0409 C 0 0 0 0 0 0 -5.2220 -3.6105 0.2595 C 0 0 0 0 0 0 -4.3557 -4.3120 1.1190 C 0 0 0 0 0 0 -3.3063 -3.6350 1.7644 C 0 0 0 0 0 0 -3.1287 -2.2560 1.5492 C 0 0 0 0 0 0 -4.2185 2.1772 -0.5013 S 0 0 0 0 0 0 -2.8114 2.5544 0.6016 C 0 0 0 0 0 0 -1.4655 1.9388 0.2447 C 0 0 0 0 0 0 -1.3953 1.5114 -1.0827 N 0 0 0 0 0 0 -2.2040 1.6189 -1.6719 H 0 0 0 0 0 0 -0.3157 0.9130 -1.6001 C 0 0 0 0 0 0 -0.2737 0.5221 -2.7654 O 0 0 0 0 0 0 0.8446 0.7609 -0.6575 C 0 0 0 0 0 0 2.0533 0.1603 -1.0679 C 0 0 0 0 0 0 3.1200 0.0352 -0.1567 C 0 0 0 0 0 0 2.9779 0.5095 1.1619 C 0 0 0 0 0 0 1.7711 1.1091 1.5732 C 0 0 0 0 0 0 0.6966 1.2399 0.6698 C 0 0 0 0 0 0 -0.4982 1.8395 1.1059 N 0 0 0 0 0 0 -7.7600 -2.5826 -0.8613 H 0 0 0 0 0 0 -7.5904 -1.4251 -2.1788 H 0 0 0 0 0 0 -6.6837 -2.9351 -2.2240 H 0 0 0 0 0 0 -6.2656 0.4895 -1.6437 H 0 0 0 0 0 0 -6.0179 -4.1538 -0.2261 H 0 0 0 0 0 0 -4.4943 -5.3727 1.2819 H 0 0 0 0 0 0 -2.6371 -4.1713 2.4223 H 0 0 0 0 0 0 -2.3218 -1.7335 2.0402 H 0 0 0 0 0 0 -3.0838 2.2338 1.6079 H 0 0 0 0 0 0 -2.6916 3.6363 0.6485 H 0 0 0 0 0 0 2.1594 -0.2031 -2.0806 H 0 0 0 0 0 0 4.0463 -0.4246 -0.4700 H 0 0 0 0 0 0 3.7958 0.4135 1.8608 H 0 0 0 0 0 0 1.6709 1.4692 2.5871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 25 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 M END > ZINC03971354 > -57.5863 > 0.000111945 > 1 > ZINC03971354-2355 $$$$ ZINC03971354 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -7.7880 -0.7231 -1.2085 C 0 0 0 0 0 0 -6.4282 -1.1625 -0.6922 C 0 0 0 0 0 0 -5.3085 -0.3371 -0.9005 C 0 0 0 0 0 0 -4.0620 -0.7591 -0.4177 C 0 0 0 0 0 0 -3.8660 -1.9144 0.2399 N 0 0 0 0 0 0 -4.9285 -2.7178 0.4479 C 0 0 0 0 0 0 -6.2392 -2.3849 -0.0011 C 0 0 0 0 0 0 -7.3169 -3.2677 0.2465 C 0 0 0 0 0 0 -7.1023 -4.4761 0.9352 C 0 0 0 0 0 0 -5.8118 -4.8105 1.3806 C 0 0 0 0 0 0 -4.7395 -3.9331 1.1350 C 0 0 0 0 0 0 -2.6408 0.2440 -0.6578 S 0 0 0 0 0 0 -1.2631 -0.6808 0.0779 C 0 0 0 0 0 0 0.0168 0.1092 -0.0754 C 0 0 0 0 0 0 0.7754 -0.1758 -1.1274 N 0 0 0 0 0 0 3.3040 0.9239 -2.5357 H 0 0 0 0 0 0 1.8895 0.5436 -1.2949 C 0 0 0 0 0 0 2.6586 0.2582 -2.3833 O 0 0 0 0 0 0 2.2565 1.5604 -0.3933 C 0 0 0 0 0 0 3.4319 2.3358 -0.5303 C 0 0 0 0 0 0 3.7240 3.3355 0.4175 C 0 0 0 0 0 0 2.8491 3.5583 1.4967 C 0 0 0 0 0 0 1.6849 2.7777 1.6267 C 0 0 0 0 0 0 1.3728 1.7732 0.6917 C 0 0 0 0 0 0 0.2616 1.0399 0.8404 N 0 0 0 0 0 0 -8.4966 -0.6281 -0.3852 H 0 0 0 0 0 0 -7.7299 0.2425 -1.7115 H 0 0 0 0 0 0 -8.1775 -1.4484 -1.9233 H 0 0 0 0 0 0 -5.3862 0.6069 -1.4205 H 0 0 0 0 0 0 -8.3164 -3.0336 -0.0856 H 0 0 0 0 0 0 -7.9292 -5.1485 1.1221 H 0 0 0 0 0 0 -5.6432 -5.7378 1.9096 H 0 0 0 0 0 0 -3.7475 -4.1862 1.4749 H 0 0 0 0 0 0 -1.1709 -1.6513 -0.4107 H 0 0 0 0 0 0 -1.4650 -0.8633 1.1335 H 0 0 0 0 0 0 4.1202 2.1753 -1.3450 H 0 0 0 0 0 0 4.6216 3.9327 0.3203 H 0 0 0 0 0 0 3.0704 4.3247 2.2256 H 0 0 0 0 0 0 1.0071 2.9380 2.4507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 25 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 M END > ZINC03971354 > -131.327 > 0.00015107 > 1 > ZINC03971354-2356 $$$$ ZINC03971590 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.4520 2.5873 2.7028 C 0 0 0 0 0 0 -2.0278 1.9326 1.4521 N 0 0 0 0 0 0 -1.0621 0.9815 1.5074 C 0 0 0 0 0 0 -0.5377 0.6281 2.5631 O 0 0 0 0 0 0 -0.5734 0.3335 0.2178 C 0 0 0 0 0 0 -0.2212 1.4276 -0.7939 C 0 0 2 0 0 0 0.4507 2.1453 -0.3194 H 0 0 0 0 0 0 -1.7291 2.3302 -1.2534 S 0 0 0 0 0 0 -2.7474 2.2587 0.2825 C 0 0 0 0 0 0 -4.0155 2.5042 0.3888 N 0 0 0 0 0 0 -4.6981 2.8283 -0.7820 C 0 0 0 0 0 0 -4.8779 4.1802 -1.1456 C 0 0 0 0 0 0 -5.5647 4.5110 -2.3298 C 0 0 0 0 0 0 -6.0843 3.4924 -3.1518 C 0 0 0 0 0 0 -5.9237 2.1426 -2.7842 C 0 0 0 0 0 0 -5.2382 1.8112 -1.5995 C 0 0 0 0 0 0 0.5524 0.8445 -1.9850 C 0 0 0 0 0 0 1.5646 0.1840 -1.7681 O 0 0 0 0 0 0 0.0651 1.0927 -3.2126 N 0 0 0 0 0 0 0.5230 0.6694 -4.4904 C 0 0 0 0 0 0 1.8077 0.1228 -4.7314 C 0 0 0 0 0 0 2.1841 -0.2601 -6.0336 C 0 0 0 0 0 0 1.2882 -0.0967 -7.1066 C 0 0 0 0 0 0 0.0139 0.4546 -6.8763 C 0 0 0 0 0 0 -0.3670 0.8386 -5.5762 C 0 0 0 0 0 0 -1.9378 1.5176 -5.3233 Cl 0 0 0 0 0 0 -3.1931 1.9716 3.2139 H 0 0 0 0 0 0 -1.6168 2.7430 3.3880 H 0 0 0 0 0 0 -2.8912 3.5714 2.5303 H 0 0 0 0 0 0 -1.3366 -0.3419 -0.1704 H 0 0 0 0 0 0 0.2992 -0.2804 0.4493 H 0 0 0 0 0 0 -4.4864 4.9678 -0.5180 H 0 0 0 0 0 0 -5.6953 5.5472 -2.6057 H 0 0 0 0 0 0 -6.6120 3.7465 -4.0597 H 0 0 0 0 0 0 -6.3298 1.3607 -3.4091 H 0 0 0 0 0 0 -5.1263 0.7732 -1.3216 H 0 0 0 0 0 0 -0.8046 1.6088 -3.2320 H 0 0 0 0 0 0 2.5269 -0.0085 -3.9373 H 0 0 0 0 0 0 3.1654 -0.6786 -6.2071 H 0 0 0 0 0 0 1.5790 -0.3909 -8.1050 H 0 0 0 0 0 0 -0.6750 0.5849 -7.6979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC03971590 > 6_S_8_17_5_7 > -10.5934 > 0.000120929 > 1 > 6_S_8_17_5_7 > 6_S_8_17_5_7 > ZINC03971590-2357 $$$$ ZINC03971593 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.4300 1.0454 -0.2388 C 0 0 0 0 0 0 -0.7979 1.5449 1.0983 N 0 0 0 0 0 0 -0.3995 2.7893 1.4633 C 0 0 0 0 0 0 0.2740 3.5127 0.7302 O 0 0 0 0 0 0 -0.8171 3.3422 2.8204 C 0 0 0 0 0 0 -2.3287 3.1678 2.9920 C 0 0 1 0 0 0 -2.8342 3.5802 2.1168 H 0 0 0 0 0 0 -2.7268 1.3965 3.0538 S 0 0 0 0 0 0 -1.4461 0.6387 1.9646 C 0 0 0 0 0 0 -1.1199 -0.6140 1.9004 N 0 0 0 0 0 0 -1.7805 -1.4854 2.7642 C 0 0 0 0 0 0 -1.2918 -1.7033 4.0712 C 0 0 0 0 0 0 -1.9646 -2.5815 4.9427 C 0 0 0 0 0 0 -3.1218 -3.2563 4.5086 C 0 0 0 0 0 0 -3.6017 -3.0575 3.1997 C 0 0 0 0 0 0 -2.9301 -2.1784 2.3281 C 0 0 0 0 0 0 -2.8401 3.9714 4.1961 C 0 0 0 0 0 0 -2.5838 5.1706 4.2602 O 0 0 0 0 0 0 -3.5453 3.3025 5.1242 N 0 0 0 0 0 0 -4.1130 3.7468 6.3497 C 0 0 0 0 0 0 -4.2964 5.1097 6.6906 C 0 0 0 0 0 0 -4.8792 5.4614 7.9238 C 0 0 0 0 0 0 -5.2892 4.4606 8.8244 C 0 0 0 0 0 0 -5.1189 3.1046 8.4882 C 0 0 0 0 0 0 -4.5366 2.7481 7.2567 C 0 0 0 0 0 0 -4.3438 1.0735 6.8681 Cl 0 0 0 0 0 0 0.5801 0.6344 -0.2191 H 0 0 0 0 0 0 -0.4553 1.8342 -0.9927 H 0 0 0 0 0 0 -1.1056 0.2647 -0.5929 H 0 0 0 0 0 0 -0.5379 4.3967 2.8641 H 0 0 0 0 0 0 -0.2622 2.8388 3.6128 H 0 0 0 0 0 0 -0.4006 -1.1956 4.4104 H 0 0 0 0 0 0 -1.5902 -2.7402 5.9434 H 0 0 0 0 0 0 -3.6366 -3.9316 5.1768 H 0 0 0 0 0 0 -4.4839 -3.5817 2.8623 H 0 0 0 0 0 0 -3.3020 -2.0350 1.3239 H 0 0 0 0 0 0 -3.6330 2.3081 4.9612 H 0 0 0 0 0 0 -4.0052 5.9062 6.0229 H 0 0 0 0 0 0 -5.0127 6.5039 8.1761 H 0 0 0 0 0 0 -5.7362 4.7326 9.7700 H 0 0 0 0 0 0 -5.4357 2.3337 9.1753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC03971593 > 6_R_8_17_5_7 > -10.5934 > 7.61791e-05 > 1 > 6_R_8_17_5_7 > 6_R_8_17_5_7 > ZINC03971593-2358 $$$$ ZINC03971864 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -4.9517 0.9064 -0.0005 C 0 0 0 0 0 0 -3.8050 1.7022 0.2572 O 0 0 0 0 0 0 -2.5661 1.0973 0.1799 C 0 0 0 0 0 0 -2.3921 -0.3064 0.2393 C 0 0 0 0 0 0 -1.1060 -0.8705 0.1952 C 0 0 0 0 0 0 0.0271 -0.0426 0.0990 C 0 0 0 0 0 0 1.3120 -0.6233 0.0666 C 0 0 0 0 0 0 2.4552 0.1913 -0.0283 C 0 0 0 0 0 0 2.3154 1.5893 -0.0925 C 0 0 0 0 0 0 1.0343 2.1732 -0.0615 C 0 0 0 0 0 0 -0.1262 1.3664 0.0363 C 0 0 0 0 0 0 -1.4278 1.9349 0.0627 C 0 0 0 0 0 0 -1.6085 3.3986 0.0169 C 0 0 0 0 0 0 -2.2598 4.1112 -0.9280 C 0 0 0 0 0 0 -2.8646 3.6412 -2.1608 C 0 0 0 0 0 0 -2.8940 2.5162 -2.6535 O 0 0 0 0 0 0 -3.3937 4.7177 -2.7283 N 0 0 0 0 0 0 -3.1516 5.8723 -1.9898 N 0 0 0 0 0 0 -2.4623 5.5460 -0.8808 C 0 0 0 0 0 0 -2.0865 6.3237 -0.0030 O 0 0 0 0 0 0 -3.6308 7.1447 -2.4181 C 0 0 0 0 0 0 -2.9300 8.3369 -2.1158 C 0 0 0 0 0 0 -3.4100 9.5822 -2.5664 C 0 0 0 0 0 0 -4.5918 9.6502 -3.3264 C 0 0 0 0 0 0 -5.2940 8.4712 -3.6366 C 0 0 0 0 0 0 -4.8159 7.2242 -3.1878 C 0 0 0 0 0 0 -5.1785 11.1744 -3.8784 Cl 0 0 0 0 0 0 -5.8261 1.5524 -0.0767 H 0 0 0 0 0 0 -4.8589 0.3650 -0.9433 H 0 0 0 0 0 0 -5.1349 0.1989 0.8088 H 0 0 0 0 0 0 -3.2335 -0.9747 0.3316 H 0 0 0 0 0 0 -0.9947 -1.9436 0.2439 H 0 0 0 0 0 0 1.4269 -1.6963 0.1143 H 0 0 0 0 0 0 3.4381 -0.2565 -0.0531 H 0 0 0 0 0 0 3.1918 2.2167 -0.1673 H 0 0 0 0 0 0 0.9610 3.2488 -0.1170 H 0 0 0 0 0 0 -1.2264 3.9305 0.8762 H 0 0 0 0 0 0 -3.8282 4.8331 -3.6286 H 0 0 0 0 0 0 -2.0165 8.3121 -1.5390 H 0 0 0 0 0 0 -2.8704 10.4874 -2.3286 H 0 0 0 0 0 0 -6.2033 8.5271 -4.2172 H 0 0 0 0 0 0 -5.3828 6.3370 -3.4276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03971864 > 25.8951 > 9.27038e-05 > 1 > ZINC03971864-2359 $$$$ ZINC03971866 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.1893 7.6028 -0.2912 C 0 0 0 0 0 0 -3.3244 6.1980 -0.4425 O 0 0 0 0 0 0 -2.1895 5.4221 -0.3133 C 0 0 0 0 0 0 -0.8820 5.9482 -0.4456 C 0 0 0 0 0 0 0.2404 5.1092 -0.3429 C 0 0 0 0 0 0 0.0755 3.7312 -0.1142 C 0 0 0 0 0 0 1.2118 2.9004 -0.0239 C 0 0 0 0 0 0 1.0635 1.5199 0.2035 C 0 0 0 0 0 0 -0.2224 0.9673 0.3425 C 0 0 0 0 0 0 -1.3595 1.7934 0.2540 C 0 0 0 0 0 0 -1.2266 3.1848 0.0229 C 0 0 0 0 0 0 -2.3602 4.0365 -0.0635 C 0 0 0 0 0 0 -3.7239 3.4861 0.0578 C 0 0 0 0 0 0 -4.6510 3.7969 0.9899 C 0 0 0 0 0 0 -5.9990 3.2778 1.0035 C 0 0 0 0 0 0 -6.5375 2.4973 0.2224 O 0 0 0 0 0 0 -6.5869 3.8252 2.0587 N 0 0 0 0 0 0 -5.7284 4.6757 2.7492 N 0 0 0 0 0 0 -4.5244 4.6741 2.1460 C 0 0 0 0 0 0 -3.5285 5.2808 2.5420 O 0 0 0 0 0 0 -6.1511 5.3686 3.9209 C 0 0 0 0 0 0 -5.6259 6.6403 4.2534 C 0 0 0 0 0 0 -6.0720 7.3197 5.4038 C 0 0 0 0 0 0 -7.0499 6.7388 6.2316 C 0 0 0 0 0 0 -7.5824 5.4773 5.9081 C 0 0 0 0 0 0 -7.1383 4.7957 4.7577 C 0 0 0 0 0 0 -7.5966 7.5709 7.6390 Cl 0 0 0 0 0 0 -2.6563 7.8567 0.6265 H 0 0 0 0 0 0 -2.6763 8.0473 -1.1446 H 0 0 0 0 0 0 -4.1798 8.0534 -0.2317 H 0 0 0 0 0 0 -0.7139 6.9956 -0.6397 H 0 0 0 0 0 0 1.2294 5.5300 -0.4487 H 0 0 0 0 0 0 2.2025 3.3181 -0.1283 H 0 0 0 0 0 0 1.9357 0.8862 0.2726 H 0 0 0 0 0 0 -0.3386 -0.0921 0.5193 H 0 0 0 0 0 0 -2.3319 1.3391 0.3698 H 0 0 0 0 0 0 -4.0141 2.8138 -0.7367 H 0 0 0 0 0 0 -7.5364 3.7670 2.3872 H 0 0 0 0 0 0 -4.8778 7.1098 3.6304 H 0 0 0 0 0 0 -5.6632 8.2883 5.6520 H 0 0 0 0 0 0 -8.3303 5.0323 6.5480 H 0 0 0 0 0 0 -7.5530 3.8225 4.5415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03971866 > 25.7816 > 0.000100203 > 1 > ZINC03971866-2360 $$$$ ZINC03974514 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.1156 6.9644 -1.2454 C 0 0 0 0 0 0 -3.8146 5.6344 -0.5814 C 0 0 0 0 0 0 -2.6482 5.1838 -0.1092 C 0 0 0 0 0 0 -2.8753 3.8562 0.4625 C 0 0 0 0 0 0 -2.0555 3.1284 1.0251 O 0 0 0 0 0 0 -4.1862 3.5943 0.2520 N 0 0 0 0 0 0 -4.7872 4.6890 -0.3821 N 0 0 0 0 0 0 -6.1154 5.0041 0.1396 C 0 0 0 0 0 0 -4.8349 2.3313 0.3878 C 0 0 0 0 0 0 -4.6247 1.5273 1.5318 C 0 0 0 0 0 0 -5.2850 0.2903 1.6647 C 0 0 0 0 0 0 -6.1635 -0.1525 0.6576 C 0 0 0 0 0 0 -6.3806 0.6424 -0.4839 C 0 0 0 0 0 0 -5.7204 1.8794 -0.6176 C 0 0 0 0 0 0 -1.4522 5.9080 -0.1235 N 0 0 0 0 0 0 -0.3708 5.4281 -0.6024 C 0 0 0 0 0 0 -0.1769 4.1789 -1.3959 C 0 0 0 0 0 0 0.7351 3.1687 -0.9671 C 0 0 0 0 0 0 1.4609 3.2701 0.2496 C 0 0 0 0 0 0 2.3492 2.2538 0.6499 C 0 0 0 0 0 0 2.5290 1.1165 -0.1547 C 0 0 0 0 0 0 1.8168 0.9935 -1.3597 C 0 0 0 0 0 0 0.9236 2.0068 -1.7654 C 0 0 0 0 0 0 0.2174 1.8497 -2.9723 C 0 0 0 0 0 0 -0.6807 2.8410 -3.3948 C 0 0 0 0 0 0 -0.8807 3.9956 -2.6192 C 0 0 0 0 0 0 -1.7639 4.9247 -3.0971 O 0 0 0 0 0 0 3.7316 -0.2542 0.3866 Br 0 0 0 0 0 0 -3.4176 7.1476 -2.0620 H 0 0 0 0 0 0 -5.1248 6.9920 -1.6561 H 0 0 0 0 0 0 -4.0109 7.7740 -0.5228 H 0 0 0 0 0 0 -6.2759 6.0810 0.1930 H 0 0 0 0 0 0 -6.8838 4.5846 -0.5099 H 0 0 0 0 0 0 -6.2632 4.6042 1.1440 H 0 0 0 0 0 0 -3.9528 1.8543 2.3128 H 0 0 0 0 0 0 -5.1139 -0.3193 2.5402 H 0 0 0 0 0 0 -6.6674 -1.1031 0.7594 H 0 0 0 0 0 0 -7.0505 0.3017 -1.2600 H 0 0 0 0 0 0 -5.8868 2.4762 -1.5027 H 0 0 0 0 0 0 0.5490 5.9960 -0.4403 H 0 0 0 0 0 0 1.3424 4.1153 0.9108 H 0 0 0 0 0 0 2.8900 2.3422 1.5806 H 0 0 0 0 0 0 1.9593 0.1119 -1.9671 H 0 0 0 0 0 0 0.3569 0.9676 -3.5803 H 0 0 0 0 0 0 -1.2213 2.7163 -4.3219 H 0 0 0 0 0 0 -1.9913 5.5797 -2.4486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 M END > ZINC03974514 > 69.898 > 8.2514e-05 > 1 > ZINC03974514-2361 $$$$ ZINC03975929 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 9.3564 -1.9214 -1.9623 C 0 0 0 0 0 0 8.4948 -1.2690 -0.8704 C 0 0 1 0 0 0 9.0877 -0.5517 -0.3027 H 0 0 0 0 0 0 7.2831 -0.5407 -1.4423 C 0 0 0 0 0 0 7.3890 0.3311 -2.3010 O 0 0 0 0 0 0 6.1188 -0.9332 -0.9274 N 0 0 0 0 0 0 6.1045 -1.9504 0.0143 C 0 0 0 0 0 0 5.0211 -2.3954 0.5699 N 0 0 0 0 0 0 3.8397 -1.7243 0.1140 N 0 0 0 0 0 0 2.7799 -2.1697 0.6551 C 0 0 0 0 0 0 1.4027 -1.6733 0.3773 C 0 0 0 0 0 0 1.0745 -0.2828 0.4711 C 0 0 0 0 0 0 2.0167 0.7074 0.8633 C 0 0 0 0 0 0 1.6618 2.0673 0.9425 C 0 0 0 0 0 0 0.3523 2.4729 0.6384 C 0 0 0 0 0 0 -0.6018 1.5124 0.2630 C 0 0 0 0 0 0 -0.2489 0.1485 0.1845 C 0 0 0 0 0 0 -1.2377 -0.7805 -0.1760 C 0 0 0 0 0 0 -0.9333 -2.1483 -0.2555 C 0 0 0 0 0 0 0.3826 -2.6086 0.0169 C 0 0 0 0 0 0 0.6304 -4.0047 -0.0984 C 0 0 0 0 0 0 -0.3937 -4.9015 -0.4574 C 0 0 0 0 0 0 -1.6899 -4.4257 -0.7143 C 0 0 0 0 0 0 -1.9572 -3.0499 -0.6150 C 0 0 0 0 0 0 7.8135 -2.4828 0.2708 S 0 0 0 0 0 0 8.7747 -2.6232 -2.5612 H 0 0 0 0 0 0 9.7651 -1.1689 -2.6379 H 0 0 0 0 0 0 10.1938 -2.4660 -1.5267 H 0 0 0 0 0 0 5.2455 -0.5257 -1.2207 H 0 0 0 0 0 0 2.8333 -2.9950 1.3726 H 0 0 0 0 0 0 3.0339 0.4545 1.1186 H 0 0 0 0 0 0 2.3987 2.7998 1.2391 H 0 0 0 0 0 0 0.0786 3.5164 0.6984 H 0 0 0 0 0 0 -1.6098 1.8297 0.0386 H 0 0 0 0 0 0 -2.2410 -0.4408 -0.3889 H 0 0 0 0 0 0 1.6080 -4.4276 0.0771 H 0 0 0 0 0 0 -0.1815 -5.9579 -0.5387 H 0 0 0 0 0 0 -2.4763 -5.1130 -0.9912 H 0 0 0 0 0 0 -2.9552 -2.6897 -0.8192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03975929 > 2_S_25_4_1_3 > 10.1473 > 0.000102458 > 1 > 2_S_25_4_1_3 > 2_S_25_4_1_3 > ZINC03975929-2362 $$$$ ZINC03975973 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 9.5222 4.0530 2.2090 C 0 0 0 0 0 0 8.8822 3.5241 3.3435 C 0 0 0 0 0 0 7.4832 3.3651 3.3563 C 0 0 0 0 0 0 6.6999 3.7347 2.2329 C 0 0 0 0 0 0 7.3605 4.2643 1.0903 C 0 0 0 0 0 0 8.7622 4.4215 1.0845 C 0 0 0 0 0 0 6.6228 4.6380 -0.0507 C 0 0 0 0 0 0 5.2253 4.4936 -0.0670 C 0 0 0 0 0 0 4.5625 3.9721 1.0580 C 0 0 0 0 0 0 5.2846 3.5828 2.2099 C 0 0 0 0 0 0 4.5288 3.0512 3.3646 C 0 0 0 0 0 0 3.7578 2.0181 3.3415 N 0 0 0 0 0 0 3.6801 1.2650 2.2143 N 0 0 0 0 0 0 2.8902 0.1900 2.0814 C 0 0 0 0 0 0 2.1323 -0.2112 2.9616 O 0 0 0 0 0 0 2.9547 -0.5538 0.7417 C 0 0 1 0 0 0 3.6123 -0.0144 0.0591 H 0 0 0 0 0 0 3.4592 -1.9898 0.9382 C 0 0 0 0 0 0 2.2337 -2.8491 0.6889 C 0 0 0 0 0 0 2.2854 -4.0718 0.8094 O 0 0 0 0 0 0 1.1738 -2.1131 0.2994 N 0 0 0 0 0 0 1.5618 -0.7188 0.1031 C 0 0 0 0 0 0 -0.1505 -2.5804 0.0022 C 0 0 0 0 0 0 -0.6697 -3.7739 0.5663 C 0 0 0 0 0 0 -1.9778 -4.2033 0.2690 C 0 0 0 0 0 0 -2.7915 -3.4457 -0.5904 C 0 0 0 0 0 0 -2.2970 -2.2549 -1.1494 C 0 0 0 0 0 0 -0.9892 -1.8230 -0.8534 C 0 0 0 0 0 0 -4.0483 -3.8583 -0.8764 F 0 0 0 0 0 0 10.5959 4.1749 2.2005 H 0 0 0 0 0 0 9.4654 3.2381 4.2072 H 0 0 0 0 0 0 7.0319 2.9503 4.2456 H 0 0 0 0 0 0 9.2632 4.8259 0.2167 H 0 0 0 0 0 0 7.1261 5.0432 -0.9171 H 0 0 0 0 0 0 4.6615 4.7918 -0.9394 H 0 0 0 0 0 0 3.4848 3.8822 1.0405 H 0 0 0 0 0 0 4.6422 3.5782 4.3127 H 0 0 0 0 0 0 4.2892 1.5478 1.4611 H 0 0 0 0 0 0 3.8516 -2.1853 1.9378 H 0 0 0 0 0 0 4.2321 -2.2460 0.2142 H 0 0 0 0 0 0 1.6109 -0.5010 -0.9642 H 0 0 0 0 0 0 0.8186 -0.0522 0.5460 H 0 0 0 0 0 0 -0.0826 -4.3752 1.2448 H 0 0 0 0 0 0 -2.3607 -5.1144 0.7040 H 0 0 0 0 0 0 -2.9269 -1.6740 -1.8064 H 0 0 0 0 0 0 -0.6461 -0.9045 -1.3039 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03975973 > 16_S_14_22_18_17 > 32.7818 > 9.31983e-05 > 1 > 16_S_14_22_18_17 > 16_S_14_22_18_17 > ZINC03975973-2363 $$$$ ZINC03975978 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 6.5768 4.5943 -2.8981 C 0 0 0 0 0 0 6.4544 3.2975 -2.3689 C 0 0 0 0 0 0 5.5552 3.0458 -1.3151 C 0 0 0 0 0 0 4.7632 4.0895 -0.7711 C 0 0 0 0 0 0 4.8939 5.3955 -1.3186 C 0 0 0 0 0 0 5.7970 5.6408 -2.3739 C 0 0 0 0 0 0 4.1222 6.4610 -0.8137 C 0 0 0 0 0 0 3.2185 6.2417 0.2396 C 0 0 0 0 0 0 3.0827 4.9546 0.7886 C 0 0 0 0 0 0 3.8409 3.8694 0.2907 C 0 0 0 0 0 0 3.6602 2.5416 0.9170 C 0 0 0 0 0 0 2.5452 1.8994 0.9997 N 0 0 0 0 0 0 1.4393 2.3954 0.3877 N 0 0 0 0 0 0 0.2241 1.8341 0.4598 C 0 0 0 0 0 0 -0.0216 0.8232 1.1140 O 0 0 0 0 0 0 -0.9007 2.5186 -0.3266 C 0 0 2 0 0 0 -0.4855 3.3397 -0.9122 H 0 0 0 0 0 0 -1.9896 3.0407 0.6203 C 0 0 0 0 0 0 -3.1699 2.1212 0.3682 C 0 0 0 0 0 0 -4.2123 2.2437 1.0092 O 0 0 0 0 0 0 -2.9233 1.2465 -0.6272 N 0 0 0 0 0 0 -1.6379 1.5361 -1.2574 C 0 0 0 0 0 0 -3.7944 0.2175 -1.1200 C 0 0 0 0 0 0 -4.8062 -0.3609 -0.3114 C 0 0 0 0 0 0 -5.6391 -1.3789 -0.8153 C 0 0 0 0 0 0 -5.4717 -1.8413 -2.1316 C 0 0 0 0 0 0 -4.4669 -1.2872 -2.9431 C 0 0 0 0 0 0 -3.6324 -0.2692 -2.4415 C 0 0 0 0 0 0 -6.2721 -2.8192 -2.6161 F 0 0 0 0 0 0 7.2678 4.7864 -3.7064 H 0 0 0 0 0 0 7.0516 2.4922 -2.7724 H 0 0 0 0 0 0 5.4886 2.0349 -0.9410 H 0 0 0 0 0 0 5.8973 6.6339 -2.7876 H 0 0 0 0 0 0 4.2248 7.4537 -1.2287 H 0 0 0 0 0 0 2.6364 7.0634 0.6322 H 0 0 0 0 0 0 2.3969 4.8020 1.6110 H 0 0 0 0 0 0 4.5492 2.0699 1.3370 H 0 0 0 0 0 0 1.5838 3.2328 -0.1564 H 0 0 0 0 0 0 -1.7104 3.0039 1.6748 H 0 0 0 0 0 0 -2.2733 4.0648 0.3794 H 0 0 0 0 0 0 -1.8049 1.9968 -2.2315 H 0 0 0 0 0 0 -1.0768 0.6127 -1.4171 H 0 0 0 0 0 0 -4.9559 -0.0458 0.7108 H 0 0 0 0 0 0 -6.4065 -1.8100 -0.1899 H 0 0 0 0 0 0 -4.3392 -1.6480 -3.9527 H 0 0 0 0 0 0 -2.8740 0.1312 -3.0964 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03975978 > 16_R_14_22_18_17 > 32.6684 > 0.000114051 > 1 > 16_R_14_22_18_17 > 16_R_14_22_18_17 > ZINC03975978-2364 $$$$ ZINC03977203 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.6074 10.4560 2.0623 C 0 0 0 0 0 0 0.3131 9.7849 0.7125 C 0 0 0 0 0 0 1.1048 10.4360 -0.4312 C 0 0 0 0 0 0 0.5546 8.2829 0.7723 C 0 0 0 0 0 0 -0.5148 7.3851 0.5704 C 0 0 0 0 0 0 -0.2955 5.9948 0.6206 C 0 0 0 0 0 0 0.9952 5.4826 0.8602 C 0 0 0 0 0 0 2.0609 6.3807 1.0822 C 0 0 0 0 0 0 1.8443 7.7711 1.0314 C 0 0 0 0 0 0 1.1895 4.0257 0.9423 C 0 0 0 0 0 0 2.0207 3.2086 0.2378 C 0 0 0 0 0 0 2.0740 1.7996 0.6284 C 0 0 0 0 0 0 1.3915 1.2522 1.5816 N 0 0 0 0 0 0 2.9641 1.0390 -0.1278 N 0 0 0 0 0 0 3.7461 1.5631 -1.1471 C 0 0 0 0 0 0 3.7205 2.7985 -1.5336 N 0 0 0 0 0 0 2.8438 3.6957 -0.9082 C 0 0 0 0 0 0 2.7757 4.8423 -1.3451 O 0 0 0 0 0 0 4.7595 0.2333 -1.7996 S 0 0 0 0 0 0 3.9840 -0.8476 -0.6217 C 0 0 0 0 0 0 3.1145 -0.2666 0.1271 N 0 0 0 0 0 0 4.2690 -2.2930 -0.4677 C 0 0 0 0 0 0 3.5648 -3.0610 0.4896 C 0 0 0 0 0 0 3.8491 -4.4345 0.6227 C 0 0 0 0 0 0 4.8279 -5.0367 -0.1925 C 0 0 0 0 0 0 5.5271 -4.2685 -1.1445 C 0 0 0 0 0 0 5.2512 -2.8940 -1.2865 C 0 0 0 0 0 0 1.6551 10.3524 2.3448 H 0 0 0 0 0 0 0.3772 11.5211 2.0305 H 0 0 0 0 0 0 0.0052 10.0126 2.8560 H 0 0 0 0 0 0 -0.7455 9.9421 0.4998 H 0 0 0 0 0 0 0.8522 9.9779 -1.3881 H 0 0 0 0 0 0 0.8832 11.5007 -0.5072 H 0 0 0 0 0 0 2.1805 10.3313 -0.2887 H 0 0 0 0 0 0 -1.5104 7.7561 0.3762 H 0 0 0 0 0 0 -1.1237 5.3181 0.4677 H 0 0 0 0 0 0 3.0520 6.0030 1.2860 H 0 0 0 0 0 0 2.6744 8.4425 1.1930 H 0 0 0 0 0 0 0.6182 3.5921 1.7513 H 0 0 0 0 0 0 1.6336 0.2707 1.6272 H 0 0 0 0 0 0 2.8102 -2.6185 1.1240 H 0 0 0 0 0 0 3.3152 -5.0275 1.3515 H 0 0 0 0 0 0 5.0428 -6.0908 -0.0870 H 0 0 0 0 0 0 6.2770 -4.7355 -1.7670 H 0 0 0 0 0 0 5.8006 -2.3261 -2.0228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03977203 > 38.0423 > 7.0024e-05 > 1 > ZINC03977203-2365 $$$$ ZINC03979397 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.6304 3.3779 -3.2325 C 0 0 0 0 0 0 0.0670 1.5833 -2.5697 C 0 0 0 0 0 0 -0.7544 1.0786 -1.3711 C 0 0 0 0 0 0 0.0809 0.8210 -0.0826 C 0 0 1 0 0 0 0.1278 -0.2612 0.0380 H 0 0 0 0 0 0 1.5433 1.2379 -0.1951 C 0 0 0 0 0 0 2.0036 2.0571 -1.1533 C 0 0 0 0 0 0 -0.5849 1.4555 1.1410 C 0 0 0 0 0 0 -0.7251 2.8654 1.2437 C 0 0 0 0 0 0 -1.3382 3.4246 2.3802 C 0 0 0 0 0 0 -1.8325 2.6070 3.4119 C 0 0 0 0 0 0 -1.7128 1.1963 3.3133 C 0 0 0 0 0 0 -1.0798 0.6279 2.1810 C 0 0 0 0 0 0 -0.9246 -0.7354 2.0605 O 0 0 0 0 0 0 -1.5611 -1.6031 2.9158 C 0 0 0 0 0 0 -2.1693 -1.1602 4.0359 C 0 0 0 0 0 0 -2.2551 0.2687 4.3430 C 0 0 0 0 0 0 -2.7634 0.6667 5.3927 O 0 0 0 0 0 0 -1.4063 -3.0412 2.6155 C 0 0 0 0 0 0 -1.1276 -3.9427 3.6691 C 0 0 0 0 0 0 -0.9842 -5.3196 3.4120 C 0 0 0 0 0 0 -1.1232 -5.8083 2.1002 C 0 0 0 0 0 0 -1.4073 -4.9190 1.0468 C 0 0 0 0 0 0 -1.5521 -3.5392 1.2940 C 0 0 0 0 0 0 -1.9281 -2.5060 -0.0438 Cl 0 0 0 0 0 0 -2.4248 3.2295 4.4757 O 0 0 0 0 0 0 -0.2904 3.7148 0.2549 O 0 0 0 0 0 0 2.2668 4.1787 -2.8527 H 0 0 0 0 0 0 2.2396 2.7300 -3.8649 H 0 0 0 0 0 0 0.8610 3.8370 -3.8551 H 0 0 0 0 0 0 -0.6075 1.9842 -3.3281 H 0 0 0 0 0 0 0.6101 0.7568 -3.0323 H 0 0 0 0 0 0 -1.3010 0.1738 -1.6433 H 0 0 0 0 0 0 -1.5351 1.8131 -1.1679 H 0 0 0 0 0 0 2.2200 0.8360 0.5479 H 0 0 0 0 0 0 3.0314 2.3771 -1.2591 H 0 0 0 0 0 0 -1.4520 4.4950 2.4785 H 0 0 0 0 0 0 -2.6249 -1.8439 4.7366 H 0 0 0 0 0 0 -1.0084 -3.5875 4.6825 H 0 0 0 0 0 0 -0.7674 -6.0023 4.2221 H 0 0 0 0 0 0 -1.0163 -6.8657 1.9024 H 0 0 0 0 0 0 -1.5222 -5.2990 0.0421 H 0 0 0 0 0 0 -2.7303 2.6186 5.1425 H 0 0 0 0 0 0 -0.4520 4.6113 0.5300 H 0 0 0 0 0 0 1.0259 2.6179 -2.1163 N 0 3 1 0 0 0 0.4609 3.2725 -1.5792 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 7 45 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03979397 > 4_S_8_6_3_5 > 45_S_7_2_1_46 > 50.5245 > 9.58866e-05 > 1 > 4_S_8_6_3_5 > 45_S_7_2_1_46 > 4_S_8_6_3_5 > 45_S_7_2_1_46 > ZINC03979397-2366 $$$$ ZINC03980816 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -5.3190 -7.0183 0.7667 C 0 0 0 0 0 0 -4.9308 -5.5836 0.5771 C 0 0 0 0 0 0 -3.6207 -5.0186 0.5392 C 0 0 0 0 0 0 -2.2263 -5.2973 0.6205 C 0 0 0 0 0 0 -1.4641 -4.1571 0.4649 C 0 0 0 0 0 0 -2.4643 -2.7165 0.2322 S 0 0 0 0 0 0 -3.8817 -3.7068 0.3485 C 0 0 0 0 0 0 -5.2486 -3.4962 0.2779 N 0 0 0 0 0 0 -5.8964 -4.6883 0.4120 N 0 0 0 0 0 0 -5.9727 -2.2944 0.0773 C 0 0 0 0 0 0 -5.4839 -1.0649 0.5731 C 0 0 0 0 0 0 -6.2084 0.1257 0.3654 C 0 0 0 0 0 0 -7.4287 0.0955 -0.3365 C 0 0 0 0 0 0 -7.9270 -1.1270 -0.8261 C 0 0 0 0 0 0 -7.2028 -2.3173 -0.6175 C 0 0 0 0 0 0 0.0063 -4.0059 0.4860 C 0 0 0 0 0 0 0.7122 -4.9441 0.8525 O 0 0 0 0 0 0 0.5000 -2.8340 0.0600 N 0 0 0 0 0 0 1.8179 -2.5290 -0.0172 N 0 0 0 0 0 0 2.1731 -1.3644 -0.4403 C 0 0 0 0 0 0 1.3125 -0.3094 -0.9405 C 0 0 0 0 0 0 1.3969 1.0278 -0.6461 C 0 0 0 0 0 0 0.4183 1.8156 -1.3224 C 0 0 0 0 0 0 -0.3897 1.0719 -2.1420 C 0 0 0 0 0 0 0.0446 -0.6144 -2.1108 S 0 0 0 0 0 0 -5.9603 -7.1367 1.6401 H 0 0 0 0 0 0 -5.8624 -7.3933 -0.1005 H 0 0 0 0 0 0 -4.4417 -7.6489 0.9092 H 0 0 0 0 0 0 -1.8262 -6.2882 0.7791 H 0 0 0 0 0 0 -4.5606 -1.0274 1.1301 H 0 0 0 0 0 0 -5.8309 1.0615 0.7511 H 0 0 0 0 0 0 -7.9863 1.0078 -0.4933 H 0 0 0 0 0 0 -8.8661 -1.1552 -1.3593 H 0 0 0 0 0 0 -7.5907 -3.2533 -0.9933 H 0 0 0 0 0 0 -0.1288 -2.1055 -0.2423 H 0 0 0 0 0 0 3.2352 -1.1186 -0.4141 H 0 0 0 0 0 0 2.1162 1.4645 0.0323 H 0 0 0 0 0 0 0.3474 2.8861 -1.1885 H 0 0 0 0 0 0 -1.2013 1.4095 -2.7723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 M END > ZINC03980816 > 22.7883 > 0.000111533 > 1 > ZINC03980816-2367 $$$$ ZINC03981741 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.6506 -6.4208 5.5954 C 0 0 0 0 0 0 0.2963 -5.4430 5.9551 C 0 0 0 0 0 0 1.1518 -4.8968 4.9783 C 0 0 0 0 0 0 1.0662 -5.3250 3.6349 C 0 0 0 0 0 0 0.1142 -6.3084 3.2818 C 0 0 0 0 0 0 -0.7415 -6.8534 4.2589 C 0 0 0 0 0 0 1.9908 -4.7270 2.5827 C 0 0 2 0 0 0 2.7733 -4.1641 3.0937 H 0 0 0 0 0 0 1.2479 -3.7589 1.6750 C 0 0 0 0 0 0 1.2337 -2.4279 1.8962 N 0 0 0 0 0 0 0.5170 -1.7937 0.9766 C 0 0 0 0 0 0 -0.1383 -2.8900 -0.2062 S 0 0 0 0 0 0 0.5767 -4.1955 0.5863 N 0 0 0 0 0 0 0.3696 -0.4453 0.9966 N 0 0 0 0 0 0 -0.2701 0.2443 -0.1327 C 0 0 0 0 0 0 -0.7957 1.6524 0.2031 C 0 0 0 0 0 0 0.1988 2.4160 0.9489 N 0 0 0 0 0 0 0.4798 1.7607 2.2199 C 0 0 0 0 0 0 1.0770 0.3600 2.0039 C 0 0 0 0 0 0 1.0241 3.3188 0.3644 C 0 0 0 0 0 0 2.3772 3.4974 0.7399 C 0 0 0 0 0 0 3.1698 4.4584 0.0777 C 0 0 0 0 0 0 2.5994 5.2342 -0.9496 C 0 0 0 0 0 0 1.2503 5.0308 -1.2909 C 0 0 0 0 0 0 2.6481 -5.7241 1.8315 O 0 0 0 0 0 0 -1.3043 -6.8428 6.3456 H 0 0 0 0 0 0 0.3684 -5.1163 6.9827 H 0 0 0 0 0 0 1.8769 -4.1502 5.2682 H 0 0 0 0 0 0 0.0338 -6.6495 2.2600 H 0 0 0 0 0 0 -1.4659 -7.6071 3.9845 H 0 0 0 0 0 0 -1.1022 -0.3459 -0.5194 H 0 0 0 0 0 0 0.4607 0.3101 -0.9407 H 0 0 0 0 0 0 -1.0998 2.1576 -0.7133 H 0 0 0 0 0 0 -1.6977 1.5683 0.8113 H 0 0 0 0 0 0 -0.4573 1.6666 2.7711 H 0 0 0 0 0 0 1.1272 2.3676 2.8531 H 0 0 0 0 0 0 1.0870 -0.1579 2.9651 H 0 0 0 0 0 0 2.1194 0.4402 1.6925 H 0 0 0 0 0 0 2.8334 2.9011 1.5165 H 0 0 0 0 0 0 4.2063 4.5987 0.3532 H 0 0 0 0 0 0 3.1905 5.9794 -1.4691 H 0 0 0 0 0 0 0.7342 5.5904 -2.0635 H 0 0 0 0 0 0 2.0000 -6.0873 1.2466 H 0 0 0 0 0 0 0.5307 4.0945 -0.6306 N 0 3 0 0 0 0 -0.4516 3.9883 -0.8915 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 25 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 44 2 0 0 0 25 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03981741 > 7_R_25_9_4_8 > 44.86 > 6.53857e-05 > 1 > 7_R_25_9_4_8 > 7_R_25_9_4_8 > ZINC03981741-2368 $$$$ ZINC03982944 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.0341 -4.2679 9.6558 C 0 0 0 0 0 0 -5.7815 -3.3360 8.9110 C 0 0 0 0 0 0 -5.1364 -2.4928 7.9852 C 0 0 0 0 0 0 -3.7360 -2.5652 7.8032 C 0 0 0 0 0 0 -2.9957 -3.5175 8.5444 C 0 0 0 0 0 0 -3.6415 -4.3594 9.4707 C 0 0 0 0 0 0 -3.1111 -1.7281 6.8298 N 0 0 0 0 0 0 -2.0238 -0.9626 7.1732 C 0 0 0 0 0 0 -1.5713 -0.9295 8.3186 O 0 0 0 0 0 0 -1.4534 -0.1710 6.0690 C 0 0 0 0 0 0 -1.9893 -0.1687 4.8041 C 0 0 0 0 0 0 -3.1655 -1.0006 4.6299 C 0 0 0 0 0 0 -3.6810 -1.7126 5.5692 N 0 0 0 0 0 0 -1.5630 0.5322 3.6561 N 0 0 0 0 0 0 -0.4874 1.3480 3.6101 N 0 0 0 0 0 0 -0.1805 1.9486 2.5127 C 0 0 0 0 0 0 -0.9360 1.8508 1.2023 C 0 0 1 0 0 0 -2.0052 1.7842 1.4065 H 0 0 0 0 0 0 -0.7317 3.1163 0.3464 C 0 0 0 0 0 0 -1.5626 3.0630 -0.9505 C 0 0 0 0 0 0 -1.4957 1.7029 -1.6220 C 0 0 0 0 0 0 -1.0248 0.6004 -1.0146 C 0 0 0 0 0 0 -0.5121 0.5888 0.4149 C 0 0 0 0 0 0 0.1628 0.9245 6.5099 Br 0 0 0 0 0 0 -5.5282 -4.9133 10.3680 H 0 0 0 0 0 0 -6.8507 -3.2673 9.0496 H 0 0 0 0 0 0 -5.7206 -1.7834 7.4177 H 0 0 0 0 0 0 -1.9265 -3.6004 8.4119 H 0 0 0 0 0 0 -3.0657 -5.0746 10.0399 H 0 0 0 0 0 0 -3.6035 -0.9932 3.6313 H 0 0 0 0 0 0 -2.0617 0.4335 2.7777 H 0 0 0 0 0 0 0.7125 2.5752 2.5134 H 0 0 0 0 0 0 0.3248 3.2161 0.0903 H 0 0 0 0 0 0 -0.9963 4.0120 0.9109 H 0 0 0 0 0 0 -1.2121 3.8262 -1.6464 H 0 0 0 0 0 0 -2.6091 3.2856 -0.7389 H 0 0 0 0 0 0 -1.8567 1.6442 -2.6394 H 0 0 0 0 0 0 -0.9830 -0.3347 -1.5553 H 0 0 0 0 0 0 -0.8743 -0.3096 0.9158 H 0 0 0 0 0 0 0.5754 0.5053 0.3741 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03982944 > 17_S_16_23_19_18 > 83.1749 > 7.94885e-05 > 1 > 17_S_16_23_19_18 > 17_S_16_23_19_18 > ZINC03982944-2369 $$$$ ZINC03982991 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -5.2465 1.8099 -1.0806 C 0 0 0 0 0 0 -4.5364 2.8672 -1.9227 C 0 0 0 0 0 0 -4.6178 2.8970 -3.2751 C 0 0 0 0 0 0 -5.2410 2.0368 -4.2606 C 0 0 0 0 0 0 -5.8834 1.0095 -4.0438 O 0 0 0 0 0 0 -4.9568 2.5891 -5.4672 N 0 0 0 0 0 0 -4.2183 3.7281 -5.3459 N 0 0 0 0 0 0 -4.0308 3.9019 -4.0982 C 0 0 0 0 0 0 -3.3554 4.9705 -3.3884 C 0 0 0 0 0 0 -3.2824 4.9043 -2.0411 C 0 0 0 0 0 0 -3.7856 3.8537 -1.2479 N 0 0 0 0 0 0 -3.3358 3.6766 0.1412 C 0 0 0 0 0 0 -4.0208 4.5749 1.1622 C 0 0 0 0 0 0 -5.3409 5.0372 0.9615 C 0 0 0 0 0 0 -5.9538 5.8710 1.9166 C 0 0 0 0 0 0 -5.2531 6.2449 3.0790 C 0 0 0 0 0 0 -3.9396 5.7825 3.2871 C 0 0 0 0 0 0 -3.3261 4.9486 2.3320 C 0 0 0 0 0 0 -2.7537 5.9044 -1.3210 O 0 0 0 0 0 0 -5.3652 2.0793 -6.7390 C 0 0 0 0 0 0 -4.9902 2.7428 -7.8455 N 0 0 0 0 0 0 -5.4800 2.0994 -8.9756 C 0 0 0 0 0 0 -5.2927 2.4984 -10.3161 C 0 0 0 0 0 0 -5.8412 1.7608 -11.3840 C 0 0 0 0 0 0 -6.5938 0.5996 -11.1245 C 0 0 0 0 0 0 -6.7981 0.1759 -9.7976 C 0 0 0 0 0 0 -6.2456 0.9205 -8.7390 C 0 0 0 0 0 0 -6.3453 0.6205 -7.0082 S 0 0 0 0 0 0 -5.4681 2.1445 -0.0677 H 0 0 0 0 0 0 -6.2097 1.5525 -1.5217 H 0 0 0 0 0 0 -4.6502 0.8985 -1.0307 H 0 0 0 0 0 0 -2.9645 5.8140 -3.9378 H 0 0 0 0 0 0 -2.2629 3.8725 0.1729 H 0 0 0 0 0 0 -3.4254 2.6409 0.4658 H 0 0 0 0 0 0 -5.8912 4.7558 0.0744 H 0 0 0 0 0 0 -6.9630 6.2228 1.7571 H 0 0 0 0 0 0 -5.7242 6.8842 3.8118 H 0 0 0 0 0 0 -3.4033 6.0674 4.1809 H 0 0 0 0 0 0 -2.3180 4.5985 2.5034 H 0 0 0 0 0 0 -3.0941 5.8410 -0.4389 H 0 0 0 0 0 0 -4.7156 3.3887 -10.5124 H 0 0 0 0 0 0 -5.6838 2.0870 -12.4027 H 0 0 0 0 0 0 -7.0145 0.0342 -11.9458 H 0 0 0 0 0 0 -7.3738 -0.7133 -9.5854 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC03982991 > 34.1333 > 0.000118175 > 1 > ZINC03982991-2370 $$$$ ZINC03983063 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 3.8579 3.9744 -0.9264 C 0 0 0 0 0 0 3.1295 3.0528 -1.9073 C 0 0 0 0 0 0 1.8565 2.9503 -1.9040 N 0 0 0 0 0 0 1.0390 3.6645 -0.9474 C 0 0 0 0 0 0 -0.2316 2.9117 -0.6376 C 0 0 0 0 0 0 0.8867 2.9581 0.3811 C 0 0 0 0 0 0 3.9550 2.2790 -2.8991 C 0 0 0 0 0 0 5.2870 2.0405 -2.8831 C 0 0 0 0 0 0 5.5971 1.2321 -3.9370 N 0 0 0 0 0 0 6.3572 0.5637 -3.9340 H 0 0 0 0 0 0 4.4473 0.8827 -4.5933 N 0 0 0 0 0 0 3.3955 1.5052 -4.0210 C 0 0 0 0 0 0 2.2300 1.4219 -4.4090 O 0 0 0 0 0 0 4.4859 -0.0691 -5.6481 C 0 0 0 0 0 0 5.6505 -0.6908 -5.9020 N 0 0 0 0 0 0 5.4813 -1.5740 -6.9638 C 0 0 0 0 0 0 6.4717 -2.4071 -7.5265 C 0 0 0 0 0 0 6.1803 -3.2658 -8.6051 C 0 0 0 0 0 0 4.8798 -3.3052 -9.1429 C 0 0 0 0 0 0 3.8701 -2.4861 -8.6031 C 0 0 0 0 0 0 4.1717 -1.6319 -7.5264 C 0 0 0 0 0 0 3.1102 -0.5167 -6.6728 S 0 0 0 0 0 0 6.3179 2.3334 -1.8794 C 0 0 0 0 0 0 6.2149 1.8025 -0.5770 C 0 0 0 0 0 0 7.2205 2.0716 0.3719 C 0 0 0 0 0 0 8.3325 2.8601 0.0158 C 0 0 0 0 0 0 8.4428 3.3756 -1.2909 C 0 0 0 0 0 0 7.4382 3.1079 -2.2414 C 0 0 0 0 0 0 4.0711 3.4492 0.0036 H 0 0 0 0 0 0 4.7863 4.3511 -1.3511 H 0 0 0 0 0 0 3.2725 4.8608 -0.6883 H 0 0 0 0 0 0 0.9938 4.7470 -1.0609 H 0 0 0 0 0 0 -0.4079 1.9686 -1.1529 H 0 0 0 0 0 0 -1.1236 3.4991 -0.4298 H 0 0 0 0 0 0 0.7358 3.5771 1.2631 H 0 0 0 0 0 0 1.4490 2.0410 0.5476 H 0 0 0 0 0 0 7.4685 -2.3776 -7.1152 H 0 0 0 0 0 0 6.9556 -3.8949 -9.0199 H 0 0 0 0 0 0 4.6576 -3.9654 -9.9712 H 0 0 0 0 0 0 2.8681 -2.5072 -9.0069 H 0 0 0 0 0 0 5.3666 1.1909 -0.3041 H 0 0 0 0 0 0 7.1405 1.6705 1.3720 H 0 0 0 0 0 0 9.1041 3.0656 0.7440 H 0 0 0 0 0 0 9.2989 3.9753 -1.5648 H 0 0 0 0 0 0 7.5246 3.5014 -3.2444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03983063 > 47.9478 > 0.000105847 > 1 > ZINC03983063-2371 $$$$ ZINC03983097 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 3.3097 1.2210 1.9603 C 0 0 0 0 0 0 2.2095 1.1335 0.9064 C 0 0 0 0 0 0 2.2426 0.1147 -0.0834 C 0 0 0 0 0 0 1.2119 0.0525 -1.0525 C 0 0 0 0 0 0 0.1557 0.9799 -1.0340 C 0 0 0 0 0 0 0.1257 1.9890 -0.0569 C 0 0 0 0 0 0 1.1470 2.0735 0.9068 C 0 0 0 0 0 0 1.0703 3.3545 2.0655 Cl 0 0 0 0 0 0 3.3475 -0.7828 -0.1026 N 0 0 0 0 0 0 3.4344 -2.0185 -0.6217 C 0 0 0 0 0 0 2.4991 -2.6426 -1.1195 O 0 0 0 0 0 0 4.7802 -2.6614 -0.4561 C 0 0 0 0 0 0 5.9699 -1.9145 -0.6166 C 0 0 0 0 0 0 7.2230 -2.5390 -0.4703 C 0 0 0 0 0 0 7.2982 -3.9115 -0.1694 C 0 0 0 0 0 0 6.1186 -4.6777 -0.0188 C 0 0 0 0 0 0 4.8639 -4.0408 -0.1721 C 0 0 0 0 0 0 6.1908 -6.0754 0.2771 N 0 0 0 0 0 0 5.4826 -6.6842 1.2467 C 0 0 0 0 0 0 4.7086 -6.1499 2.0416 O 0 0 0 0 0 0 5.7673 -8.1845 1.2900 C 0 0 1 0 0 0 6.1806 -8.4533 2.2627 H 0 0 0 0 0 0 4.5844 -9.1048 0.8689 C 0 0 1 0 0 0 3.6279 -8.9248 1.3625 H 0 0 0 0 0 0 4.5809 -8.9381 -0.6604 C 0 0 0 0 0 0 6.0476 -9.3816 -0.7990 C 0 0 1 0 0 0 6.4210 -9.4534 -1.8218 H 0 0 0 0 0 0 6.7778 -8.3751 0.1379 C 0 0 1 0 0 0 7.7438 -8.7476 0.4806 H 0 0 0 0 0 0 6.9356 -6.9588 -0.4132 C 0 0 0 0 0 0 7.6730 -6.7154 -1.3690 O 0 0 0 0 0 0 5.9667 -10.6968 -0.0489 C 0 0 0 0 0 0 5.0919 -10.5314 0.9481 C 0 0 0 0 0 0 4.1562 1.7881 1.5730 H 0 0 0 0 0 0 2.9670 1.7071 2.8727 H 0 0 0 0 0 0 3.6585 0.2337 2.2620 H 0 0 0 0 0 0 1.2164 -0.6977 -1.8301 H 0 0 0 0 0 0 -0.6269 0.9206 -1.7763 H 0 0 0 0 0 0 -0.6812 2.7071 -0.0478 H 0 0 0 0 0 0 4.1701 -0.4870 0.3955 H 0 0 0 0 0 0 5.9331 -0.8649 -0.8705 H 0 0 0 0 0 0 8.1310 -1.9678 -0.5992 H 0 0 0 0 0 0 8.2704 -4.3732 -0.0682 H 0 0 0 0 0 0 3.9474 -4.6067 -0.0682 H 0 0 0 0 0 0 4.3678 -7.9282 -1.0149 H 0 0 0 0 0 0 3.8839 -9.6162 -1.1593 H 0 0 0 0 0 0 6.5447 -11.5795 -0.2849 H 0 0 0 0 0 0 4.8013 -11.2497 1.7020 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 44 1 0 0 0 18 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 32 33 2 0 0 0 32 47 1 0 0 0 33 48 1 0 0 0 M END > ZINC03983097 > 21_S_19_28_23_22 > 23_S_21_33_25_24 > 26_R_28_32_25_27 > 28_R_30_21_26_29 > 95.1138 > 0.00010565 > 1 > 21_S_19_28_23_22 > 23_S_21_33_25_24 > 26_R_28_32_25_27 > 28_R_30_21_26_29 > 21_S_19_28_23_22 > 23_S_21_33_25_24 > 26_R_28_32_25_27 > 28_R_30_21_26_29 > ZINC03983097-2372 $$$$ ZINC03983168 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.0499 7.0059 -1.5682 C 0 0 0 0 0 0 4.5934 5.5935 -1.4293 C 0 0 0 0 0 0 5.8601 5.3004 -1.9802 C 0 0 0 0 0 0 6.3944 4.0011 -1.8974 C 0 0 0 0 0 0 5.6636 2.9807 -1.2630 C 0 0 0 0 0 0 4.4019 3.2640 -0.7074 C 0 0 0 0 0 0 3.8578 4.5655 -0.7783 C 0 0 0 0 0 0 2.5867 4.7949 -0.1909 N 0 0 0 0 0 0 1.4114 4.0901 -0.3415 C 0 0 0 0 0 0 0.4290 4.6311 0.4327 C 0 0 0 0 0 0 1.0975 5.7436 1.0249 C 0 0 0 0 0 0 2.3750 5.8187 0.6715 N 0 0 0 0 0 0 0.5439 6.7708 1.9669 C 0 0 0 0 0 0 -0.9407 4.2211 0.5651 C 0 0 0 0 0 0 -1.4076 3.0651 1.0874 C 0 0 0 0 0 0 -0.7129 1.9811 1.7388 C 0 0 0 0 0 0 -1.5317 1.0685 2.1073 N 0 0 0 0 0 0 -2.7843 1.4389 1.7543 N 0 0 0 0 0 0 -2.7891 2.6472 1.1555 C 0 0 0 0 0 0 -3.7659 3.2796 0.7549 O 0 0 0 0 0 0 -3.9348 0.6391 2.0414 C 0 0 0 0 0 0 -5.0822 0.6382 1.2093 C 0 0 0 0 0 0 -6.1878 -0.1802 1.5138 C 0 0 0 0 0 0 -6.1587 -1.0141 2.6456 C 0 0 0 0 0 0 -5.0216 -1.0328 3.4724 C 0 0 0 0 0 0 -3.9151 -0.2150 3.1700 C 0 0 0 0 0 0 -7.2206 -1.8006 2.9361 F 0 0 0 0 0 0 0.7549 1.8287 2.0189 C 0 0 0 0 0 0 1.2624 3.0155 -1.1623 O 0 0 0 0 0 0 4.1261 7.5322 -0.6164 H 0 0 0 0 0 0 4.6014 7.5750 -2.3163 H 0 0 0 0 0 0 3.0021 6.9890 -1.8687 H 0 0 0 0 0 0 6.4295 6.0741 -2.4745 H 0 0 0 0 0 0 7.3639 3.7874 -2.3237 H 0 0 0 0 0 0 6.0697 1.9818 -1.2009 H 0 0 0 0 0 0 3.8464 2.4765 -0.2201 H 0 0 0 0 0 0 1.2436 6.9794 2.7765 H 0 0 0 0 0 0 0.3472 7.7081 1.4469 H 0 0 0 0 0 0 -0.3907 6.4351 2.4157 H 0 0 0 0 0 0 -1.6864 4.8870 0.1511 H 0 0 0 0 0 0 -5.1299 1.2586 0.3264 H 0 0 0 0 0 0 -7.0604 -0.1720 0.8778 H 0 0 0 0 0 0 -5.0013 -1.6774 4.3385 H 0 0 0 0 0 0 -3.0511 -0.2443 3.8176 H 0 0 0 0 0 0 1.1846 2.7644 2.3758 H 0 0 0 0 0 0 0.9348 1.0737 2.7847 H 0 0 0 0 0 0 1.2916 1.5239 1.1213 H 0 0 0 0 0 0 0.3338 2.9127 -1.3009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03983168 > 39.1392 > 8.55428e-05 > 1 > ZINC03983168-2373 $$$$ ZINC03983187 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -2.7901 -3.1687 -0.0740 C 0 0 0 0 0 0 -3.9859 -3.0769 0.6641 C 0 0 0 0 0 0 -4.7275 -1.8788 0.6579 C 0 0 0 0 0 0 -4.2791 -0.7639 -0.0823 C 0 0 0 0 0 0 -3.0901 -0.8725 -0.8371 C 0 0 0 0 0 0 -2.3434 -2.0671 -0.8279 C 0 0 0 0 0 0 -5.0386 0.4919 -0.0549 C 0 0 0 0 0 0 -4.6025 1.8242 0.2290 C 0 0 0 0 0 0 -5.7334 2.5747 0.0728 C 0 0 0 0 0 0 -6.7732 1.7276 -0.2559 N 0 0 0 0 0 0 -6.3352 0.4514 -0.3311 N 0 0 0 0 0 0 -8.1343 2.0474 -0.5081 C 0 0 0 0 0 0 -8.6690 3.2914 -0.0987 C 0 0 0 0 0 0 -10.0183 3.6076 -0.3536 C 0 0 0 0 0 0 -10.8466 2.6843 -1.0191 C 0 0 0 0 0 0 -10.3254 1.4425 -1.4275 C 0 0 0 0 0 0 -8.9768 1.1253 -1.1725 C 0 0 0 0 0 0 -3.2744 2.3320 0.6116 C 0 0 0 0 0 0 -2.2983 1.5849 0.9137 N 0 0 0 0 0 0 -1.0869 2.2913 1.1906 N 0 0 0 0 0 0 -0.0394 1.5315 1.0976 C 0 0 0 0 0 0 -0.0979 0.1842 0.7669 N 0 0 0 0 0 0 1.0343 -0.5090 0.6592 C 0 0 0 0 0 0 1.0837 -1.6943 0.3427 O 0 0 0 0 0 0 2.2850 0.2999 0.9597 C 0 0 0 0 0 0 1.7012 1.9595 1.3374 S 0 0 0 0 0 0 -2.2157 -4.0840 -0.0647 H 0 0 0 0 0 0 -4.3332 -3.9235 1.2384 H 0 0 0 0 0 0 -5.6430 -1.8070 1.2277 H 0 0 0 0 0 0 -2.7428 -0.0289 -1.4158 H 0 0 0 0 0 0 -1.4254 -2.1398 -1.3943 H 0 0 0 0 0 0 -5.8743 3.6392 0.1764 H 0 0 0 0 0 0 -8.0601 4.0126 0.4235 H 0 0 0 0 0 0 -10.4201 4.5587 -0.0352 H 0 0 0 0 0 0 -11.8818 2.9264 -1.2135 H 0 0 0 0 0 0 -10.9583 0.7298 -1.9363 H 0 0 0 0 0 0 -8.5901 0.1682 -1.4927 H 0 0 0 0 0 0 -3.1698 3.4216 0.6230 H 0 0 0 0 0 0 -0.9984 -0.2444 0.6115 H 0 0 0 0 0 0 2.8164 -0.1252 1.8107 H 0 0 0 0 0 0 2.9475 0.3111 0.0946 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03983187 > -12.654 > 0.000140602 > 1 > ZINC03983187-2374 $$$$ ZINC03983389 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.4109 -2.0977 0.9593 C 0 0 0 0 0 0 1.2686 -0.6759 0.6019 N 0 0 0 0 0 0 2.3036 0.1894 0.6192 C 0 0 0 0 0 0 3.4319 -0.1604 0.9624 O 0 0 0 0 0 0 1.9096 1.5381 0.2097 C 0 0 0 0 0 0 2.6762 2.6472 0.0879 C 0 0 0 0 0 0 4.1303 2.8684 0.2060 C 0 0 0 0 0 0 5.1557 1.9829 -0.0060 C 0 0 0 0 0 0 6.3512 2.6408 0.2401 N 0 0 0 0 0 0 7.2525 2.1948 0.1629 H 0 0 0 0 0 0 6.1274 3.9501 0.6197 C 0 0 0 0 0 0 4.7112 4.1205 0.6079 C 0 0 0 0 0 0 4.2090 5.3933 0.9696 C 0 0 0 0 0 0 5.0773 6.4475 1.3227 C 0 0 0 0 0 0 6.4718 6.2502 1.3229 C 0 0 0 0 0 0 7.0010 4.9947 0.9701 C 0 0 0 0 0 0 0.1768 1.5751 -0.0811 S 0 0 0 0 0 0 0.0128 -0.1884 0.2568 C 0 0 0 0 0 0 -1.0274 -0.9606 0.2219 N 0 0 0 0 0 0 -2.2332 -0.3624 -0.1357 C 0 0 0 0 0 0 -3.0953 0.1457 0.8579 C 0 0 0 0 0 0 -4.3174 0.7476 0.4994 C 0 0 0 0 0 0 -4.7018 0.8417 -0.8601 C 0 0 0 0 0 0 -3.8398 0.3149 -1.8486 C 0 0 0 0 0 0 -2.6181 -0.2875 -1.4905 C 0 0 0 0 0 0 -5.9886 1.4728 -1.2755 C 0 0 0 0 0 0 -6.3493 1.5737 -2.4494 O 0 0 0 0 0 0 -6.7149 1.9233 -0.2363 O 0 0 0 0 0 0 -7.9640 2.5446 -0.4828 C 0 0 0 0 0 0 1.0750 -2.7347 0.1400 H 0 0 0 0 0 0 2.4376 -2.3874 1.1867 H 0 0 0 0 0 0 0.8088 -2.3308 1.8385 H 0 0 0 0 0 0 2.1469 3.5398 -0.2116 H 0 0 0 0 0 0 5.1435 0.9469 -0.3152 H 0 0 0 0 0 0 3.1424 5.5549 0.9761 H 0 0 0 0 0 0 4.6714 7.4117 1.5960 H 0 0 0 0 0 0 7.1332 7.0610 1.5952 H 0 0 0 0 0 0 8.0685 4.8373 0.9708 H 0 0 0 0 0 0 -2.8219 0.0760 1.9011 H 0 0 0 0 0 0 -4.9551 1.1313 1.2825 H 0 0 0 0 0 0 -4.1166 0.3673 -2.8925 H 0 0 0 0 0 0 -1.9779 -0.6914 -2.2617 H 0 0 0 0 0 0 -8.4205 2.8486 0.4589 H 0 0 0 0 0 0 -7.8403 3.4322 -1.1047 H 0 0 0 0 0 0 -8.6460 1.8587 -0.9871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03983389 > 21.1327 > 8.61318e-05 > 1 > ZINC03983389-2375 $$$$ ZINC03984335 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -0.3074 -0.2508 0.7243 C 0 0 0 0 0 0 -0.0814 1.2143 0.5373 C 0 0 0 0 0 0 1.0578 1.9576 0.6706 C 0 0 0 0 0 0 0.7213 3.3014 0.3546 C 0 0 0 0 0 0 -0.6104 3.3704 0.0607 C 0 0 0 0 0 0 -1.1069 2.0766 0.1626 N 0 0 0 0 0 0 -2.4462 1.6956 -0.0796 C 0 0 0 0 0 0 -3.3528 1.7208 0.9992 C 0 0 0 0 0 0 -4.6965 1.3501 0.8058 C 0 0 0 0 0 0 -5.1390 0.9523 -0.4699 C 0 0 0 0 0 0 -4.2401 0.9237 -1.5564 C 0 0 0 0 0 0 -2.8829 1.2964 -1.3687 C 0 0 0 0 0 0 -1.9997 1.2602 -2.4736 C 0 0 0 0 0 0 -2.4589 0.8599 -3.7430 C 0 0 0 0 0 0 -3.8053 0.4917 -3.9217 C 0 0 0 0 0 0 -4.6942 0.5236 -2.8306 C 0 0 0 0 0 0 -1.4797 4.5254 -0.3244 C 0 0 0 0 0 0 1.6330 4.4568 0.3794 C 0 0 0 0 0 0 2.8592 4.6276 -0.1874 C 0 0 0 0 0 0 3.5864 5.8556 0.1365 C 0 0 0 0 0 0 3.1590 6.8126 0.8958 N 0 0 0 0 0 0 4.8484 5.9340 -0.4501 N 0 0 0 0 0 0 5.3853 4.9325 -1.2544 C 0 0 0 0 0 0 4.7673 3.8431 -1.5808 N 0 0 0 0 0 0 3.4602 3.6299 -1.1211 C 0 0 0 0 0 0 2.8559 2.6424 -1.5329 O 0 0 0 0 0 0 7.0457 5.4325 -1.7397 S 0 0 0 0 0 0 6.7627 6.9038 -0.8109 C 0 0 0 0 0 0 5.6257 7.0042 -0.2300 N 0 0 0 0 0 0 -1.0427 -0.4345 1.5077 H 0 0 0 0 0 0 -0.6698 -0.7081 -0.1967 H 0 0 0 0 0 0 0.6172 -0.7544 1.0063 H 0 0 0 0 0 0 2.0282 1.5771 0.9542 H 0 0 0 0 0 0 -3.0090 2.0270 1.9765 H 0 0 0 0 0 0 -5.3870 1.3714 1.6362 H 0 0 0 0 0 0 -6.1722 0.6692 -0.6101 H 0 0 0 0 0 0 -0.9617 1.5395 -2.3558 H 0 0 0 0 0 0 -1.7747 0.8362 -4.5789 H 0 0 0 0 0 0 -4.1564 0.1847 -4.8963 H 0 0 0 0 0 0 -5.7260 0.2393 -2.9775 H 0 0 0 0 0 0 -1.9479 4.3518 -1.2935 H 0 0 0 0 0 0 -2.2684 4.6793 0.4118 H 0 0 0 0 0 0 -0.9033 5.4477 -0.3949 H 0 0 0 0 0 0 1.2667 5.2344 1.0345 H 0 0 0 0 0 0 3.8721 7.5291 0.9445 H 0 0 0 0 0 0 7.5654 7.6407 -0.7822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 22 29 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 M END > ZINC03984335 > 38.7259 > 6.61471e-05 > 1 > ZINC03984335-2376 $$$$ ZINC03984436 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 7.0627 5.4026 -0.0259 C 0 0 0 0 0 0 5.6527 4.8493 -0.0091 C 0 0 0 0 0 0 4.5657 5.6862 0.3111 C 0 0 0 0 0 0 3.2562 5.1688 0.3289 C 0 0 0 0 0 0 3.0153 3.8107 0.0338 C 0 0 0 0 0 0 4.1102 2.9757 -0.2907 C 0 0 0 0 0 0 5.4202 3.4927 -0.3095 C 0 0 0 0 0 0 1.7386 3.3729 0.0610 N 0 0 0 0 0 0 1.2759 2.0666 -0.0818 C 0 0 0 0 0 0 0.0167 1.6524 -0.3413 C 0 0 0 0 0 0 -0.2528 0.2524 -0.4409 C 0 0 0 0 0 0 -0.4017 -0.8941 -0.5265 N 0 0 0 0 0 0 -1.1482 2.5055 -0.5943 C 0 0 0 0 0 0 -2.3987 2.1540 -0.2820 N 0 0 0 0 0 0 -3.3656 3.1193 -0.5933 C 0 0 0 0 0 0 -2.7971 4.2403 -1.1509 C 0 0 0 0 0 0 -1.0661 4.1169 -1.2993 S 0 0 0 0 0 0 -4.7852 2.8591 -0.3101 C 0 0 0 0 0 0 -5.7402 3.9090 -0.4093 C 0 0 0 0 0 0 -7.1106 3.6803 -0.1466 C 0 0 0 0 0 0 -7.4991 2.3821 0.2146 C 0 0 0 0 0 0 -6.5839 1.3563 0.3135 C 0 0 0 0 0 0 -5.2189 1.5587 0.0579 C 0 0 0 0 0 0 -7.2203 0.2137 0.6756 O 0 0 0 0 0 0 -8.5770 0.5533 0.8036 C 0 0 0 0 0 0 -8.7389 1.9180 0.5116 O 0 0 0 0 0 0 7.5226 5.2902 0.9562 H 0 0 0 0 0 0 7.6788 4.8768 -0.7560 H 0 0 0 0 0 0 7.0638 6.4613 -0.2869 H 0 0 0 0 0 0 4.7304 6.7280 0.5454 H 0 0 0 0 0 0 2.4384 5.8286 0.5783 H 0 0 0 0 0 0 3.9717 1.9355 -0.5396 H 0 0 0 0 0 0 6.2448 2.8405 -0.5583 H 0 0 0 0 0 0 1.0461 4.1031 0.1561 H 0 0 0 0 0 0 2.0374 1.3140 0.0611 H 0 0 0 0 0 0 -3.2938 5.1347 -1.4922 H 0 0 0 0 0 0 -5.4279 4.9046 -0.6835 H 0 0 0 0 0 0 -7.8382 4.4749 -0.2191 H 0 0 0 0 0 0 -4.5252 0.7349 0.1410 H 0 0 0 0 0 0 -9.1697 -0.0431 0.1089 H 0 0 0 0 0 0 -8.9085 0.3546 1.8234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 3 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03984436 > 42.2738 > 5.41287e-05 > 1 > ZINC03984436-2377 $$$$ ZINC03984437 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -2.1870 1.1024 1.4223 C 0 0 0 0 0 0 -1.1327 1.9551 0.7347 C 0 0 0 0 0 0 -1.3148 3.3532 0.6764 C 0 0 0 0 0 0 -0.3562 4.1709 0.0512 C 0 0 0 0 0 0 0.7905 3.5918 -0.5203 C 0 0 0 0 0 0 0.9794 2.1978 -0.4655 C 0 0 0 0 0 0 0.0230 1.3657 0.1638 C 0 0 0 0 0 0 0.1638 0.0243 0.2335 N 0 0 0 0 0 0 1.1978 -0.7828 -0.2290 C 0 0 0 0 0 0 1.1819 -2.1304 -0.3225 C 0 0 0 0 0 0 2.3317 -2.8198 -0.8143 C 0 0 0 0 0 0 3.2778 -3.3515 -1.2198 N 0 0 0 0 0 0 0.0674 -3.0111 0.0552 C 0 0 0 0 0 0 -1.0340 -2.6059 0.7039 N 0 0 0 0 0 0 -1.9688 -3.6235 0.9307 C 0 0 0 0 0 0 -1.5465 -4.8288 0.4251 C 0 0 0 0 0 0 0.0191 -4.7283 -0.3326 S 0 0 0 0 0 0 -3.2227 -3.3184 1.6265 C 0 0 0 0 0 0 -4.3809 -4.1087 1.3946 C 0 0 0 0 0 0 -5.5997 -3.8268 2.0545 C 0 0 0 0 0 0 -5.6250 -2.7437 2.9462 C 0 0 0 0 0 0 -4.5048 -1.9754 3.1817 C 0 0 0 0 0 0 -3.2843 -2.2379 2.5417 C 0 0 0 0 0 0 -4.8005 -1.0020 4.0796 O 0 0 0 0 0 0 -6.1542 -1.1832 4.4093 C 0 0 0 0 0 0 -6.6604 -2.2780 3.6889 O 0 0 0 0 0 0 -1.7612 0.6201 2.3021 H 0 0 0 0 0 0 -3.0381 1.7006 1.7477 H 0 0 0 0 0 0 -2.5607 0.3314 0.7475 H 0 0 0 0 0 0 -2.1925 3.8072 1.1127 H 0 0 0 0 0 0 -0.5012 5.2409 0.0093 H 0 0 0 0 0 0 1.5274 4.2162 -1.0037 H 0 0 0 0 0 0 1.8677 1.7919 -0.9216 H 0 0 0 0 0 0 -0.6373 -0.4759 0.6067 H 0 0 0 0 0 0 2.0876 -0.2503 -0.5273 H 0 0 0 0 0 0 -2.0603 -5.7769 0.4612 H 0 0 0 0 0 0 -4.3423 -4.9312 0.6962 H 0 0 0 0 0 0 -6.4849 -4.4198 1.8790 H 0 0 0 0 0 0 -2.4162 -1.6316 2.7501 H 0 0 0 0 0 0 -6.2477 -1.3746 5.4790 H 0 0 0 0 0 0 -6.7171 -0.2848 4.1534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 3 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03984437 > 33.5025 > 0.000121646 > 1 > ZINC03984437-2378 $$$$ ZINC03988832 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -2.6314 9.2596 3.3482 C 0 0 0 0 0 0 -2.1882 7.8967 2.9365 C 0 0 0 0 0 0 -1.4992 7.5453 1.7968 C 0 0 0 0 0 0 -1.2481 6.1453 1.7408 C 0 0 0 0 0 0 -1.7340 5.4622 2.8075 C 0 0 0 0 0 0 -2.5319 6.5009 3.9486 S 0 0 0 0 0 0 -1.5895 4.0261 2.9527 C 0 0 0 0 0 0 -2.0292 3.3942 3.9133 O 0 0 0 0 0 0 -0.9086 3.4386 1.9000 O 0 0 0 0 0 0 -0.4371 4.1940 0.8285 C 0 0 0 0 0 0 -0.5718 5.4839 0.7110 N 0 0 0 0 0 0 0.2178 3.4261 -0.1213 N 0 0 0 0 0 0 0.5490 2.1229 -0.1977 C 0 0 0 0 0 0 -0.4077 1.1076 0.0252 C 0 0 0 0 0 0 -0.0405 -0.2479 -0.0749 C 0 0 0 0 0 0 1.2832 -0.6018 -0.4110 C 0 0 0 0 0 0 2.2369 0.4095 -0.6341 C 0 0 0 0 0 0 1.8719 1.7660 -0.5335 C 0 0 0 0 0 0 1.6659 -1.9151 -0.5062 O 0 0 0 0 0 0 0.9616 -2.7239 -1.3606 C 0 0 0 0 0 0 0.8876 -2.4352 -2.7404 C 0 0 0 0 0 0 0.1631 -3.2816 -3.6026 C 0 0 0 0 0 0 -0.4851 -4.4221 -3.0893 C 0 0 0 0 0 0 -0.4063 -4.7168 -1.7140 C 0 0 0 0 0 0 0.3183 -3.8698 -0.8525 C 0 0 0 0 0 0 -3.7156 9.2967 3.4559 H 0 0 0 0 0 0 -2.1878 9.5371 4.3047 H 0 0 0 0 0 0 -2.3404 10.0093 2.6121 H 0 0 0 0 0 0 -1.1763 8.2268 1.0232 H 0 0 0 0 0 0 0.6873 3.9677 -0.8303 H 0 0 0 0 0 0 -1.4289 1.3578 0.2743 H 0 0 0 0 0 0 -0.7768 -1.0179 0.1036 H 0 0 0 0 0 0 3.2528 0.1394 -0.8822 H 0 0 0 0 0 0 2.6229 2.5235 -0.7052 H 0 0 0 0 0 0 1.3860 -1.5624 -3.1357 H 0 0 0 0 0 0 0.1062 -3.0562 -4.6575 H 0 0 0 0 0 0 -1.0403 -5.0721 -3.7504 H 0 0 0 0 0 0 -0.8998 -5.5931 -1.3193 H 0 0 0 0 0 0 0.3813 -4.0961 0.2019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03988832 > 11.7788 > 0.00015861 > 1 > ZINC03988832-2379 $$$$ ZINC03991393 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 10.4492 -3.4115 3.9748 C 0 0 0 0 0 0 10.0190 -4.7263 3.7098 C 0 0 0 0 0 0 8.9444 -4.9524 2.8273 C 0 0 0 0 0 0 8.2965 -3.8635 2.2087 C 0 0 0 0 0 0 8.7312 -2.5481 2.4734 C 0 0 0 0 0 0 9.8054 -2.3222 3.3561 C 0 0 0 0 0 0 7.1480 -4.1014 1.2502 C 0 0 0 0 0 0 7.4741 -3.7089 -0.1056 N 0 0 0 0 0 0 6.6609 -3.7882 -1.1992 C 0 0 0 0 0 0 5.4118 -4.1838 -1.0153 N 0 0 0 0 0 0 4.6375 -4.2610 -2.1090 C 0 0 0 0 0 0 5.1244 -3.9410 -3.3812 C 0 0 0 0 0 0 6.4657 -3.5428 -3.4418 C 0 0 0 0 0 0 7.2286 -3.4572 -2.3409 N 0 0 0 0 0 0 7.0734 -3.1887 -4.7348 C 0 0 0 0 0 0 8.3240 -3.4298 -5.1837 C 0 0 0 0 0 0 8.4601 -2.7241 -6.4554 C 0 0 0 0 0 0 9.4599 -2.5875 -7.1580 O 0 0 0 0 0 0 7.2816 -2.1178 -6.6684 N 0 0 0 0 0 0 6.4256 -2.3828 -5.6381 N 0 0 0 0 0 0 5.6179 -1.1976 -5.3952 C 0 0 0 0 0 0 6.2074 -0.0984 -6.2884 C 0 0 0 0 0 0 7.0197 -0.8604 -7.3394 C 0 0 0 0 0 0 9.3541 -4.2965 -4.5674 C 0 0 0 0 0 0 10.7040 -3.8798 -4.5347 C 0 0 0 0 0 0 11.6846 -4.6945 -3.9354 C 0 0 0 0 0 0 11.3235 -5.9284 -3.3637 C 0 0 0 0 0 0 9.9817 -6.3504 -3.3932 C 0 0 0 0 0 0 8.9993 -5.5392 -3.9942 C 0 0 0 0 0 0 12.2661 -6.7094 -2.7862 F 0 0 0 0 0 0 11.2739 -3.2389 4.6510 H 0 0 0 0 0 0 10.5147 -5.5622 4.1819 H 0 0 0 0 0 0 8.6224 -5.9637 2.6244 H 0 0 0 0 0 0 8.2393 -1.7117 1.9976 H 0 0 0 0 0 0 10.1361 -1.3136 3.5576 H 0 0 0 0 0 0 6.8614 -5.1539 1.2555 H 0 0 0 0 0 0 6.2766 -3.5371 1.5851 H 0 0 0 0 0 0 8.4275 -3.4537 -0.3041 H 0 0 0 0 0 0 3.6170 -4.5842 -1.9665 H 0 0 0 0 0 0 4.5079 -4.0108 -4.2644 H 0 0 0 0 0 0 5.6263 -0.9085 -4.3430 H 0 0 0 0 0 0 4.5866 -1.4138 -5.6765 H 0 0 0 0 0 0 6.8784 0.5260 -5.6970 H 0 0 0 0 0 0 5.4462 0.5487 -6.7248 H 0 0 0 0 0 0 7.9338 -0.3344 -7.6212 H 0 0 0 0 0 0 6.4363 -1.0519 -8.2405 H 0 0 0 0 0 0 10.9949 -2.9335 -4.9682 H 0 0 0 0 0 0 12.7156 -4.3749 -3.9119 H 0 0 0 0 0 0 9.7093 -7.2972 -2.9518 H 0 0 0 0 0 0 7.9738 -5.8767 -4.0073 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03991393 > -98.6245 > 0.000104483 > 1 > ZINC03991393-2380 $$$$ ZINC03992727 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 3.6980 -0.0624 -0.1664 C 0 0 0 0 0 0 2.2424 0.2489 -0.1216 C 0 0 0 0 0 0 1.3186 -0.7165 -0.0491 N 0 0 0 0 0 0 0.0463 -0.1558 -0.0213 C 0 0 0 0 0 0 -1.1765 -0.8513 0.0521 C 0 0 0 0 0 0 -2.4057 -0.1638 0.0736 C 0 0 0 0 0 0 -2.4376 1.2487 0.0219 C 0 0 0 0 0 0 -1.2251 1.9621 -0.0519 C 0 0 0 0 0 0 -0.0025 1.2666 -0.0730 C 0 0 0 0 0 0 1.6346 1.9094 -0.1606 S 0 0 0 0 0 0 -3.5941 1.9371 0.0410 N 0 0 0 0 0 0 -4.8105 1.3917 0.0999 N 0 0 0 0 0 0 -5.8625 2.1520 0.1109 C 0 0 0 0 0 0 -7.2415 1.7392 0.1738 C 0 0 0 0 0 0 -7.6268 0.4539 0.2773 C 0 0 0 0 0 0 -8.0446 2.8481 0.1470 N 0 0 0 0 0 0 -7.2513 3.9881 0.1090 N 0 0 0 0 0 0 -5.9398 3.6490 0.0731 C 0 0 0 0 0 0 -4.9704 4.4165 0.0166 O 0 0 0 0 0 0 -7.8404 5.2863 0.0839 C 0 0 0 0 0 0 -7.1872 6.4053 0.6523 C 0 0 0 0 0 0 -7.7985 7.6742 0.6375 C 0 0 0 0 0 0 -9.0707 7.8383 0.0584 C 0 0 0 0 0 0 -9.7315 6.7314 -0.5062 C 0 0 0 0 0 0 -9.1211 5.4619 -0.4910 C 0 0 0 0 0 0 3.9213 -0.6759 -1.0393 H 0 0 0 0 0 0 4.2826 0.8557 -0.2244 H 0 0 0 0 0 0 3.9903 -0.6081 0.7308 H 0 0 0 0 0 0 -1.1584 -1.9282 0.0917 H 0 0 0 0 0 0 -3.3239 -0.7301 0.1300 H 0 0 0 0 0 0 -1.2141 3.0402 -0.0935 H 0 0 0 0 0 0 -3.5388 2.9567 -0.0011 H 0 0 0 0 0 0 -6.9045 -0.3517 0.3027 H 0 0 0 0 0 0 -8.6704 0.1809 0.3324 H 0 0 0 0 0 0 -8.8857 2.8814 0.7066 H 0 0 0 0 0 0 -6.2132 6.3017 1.1080 H 0 0 0 0 0 0 -7.2879 8.5216 1.0715 H 0 0 0 0 0 0 -9.5374 8.8130 0.0453 H 0 0 0 0 0 0 -10.7060 6.8565 -0.9555 H 0 0 0 0 0 0 -9.6388 4.6279 -0.9414 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03992727 > 73.3054 > 0.000131887 > 1 > ZINC03992727-2381 $$$$ ZINC03992740 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -1.0908 -2.0008 1.1933 C 0 0 0 0 0 0 -0.4498 -1.7332 -0.1636 C 0 0 0 0 0 0 -0.4625 -0.5293 -0.6487 N 0 0 0 0 0 0 0.1206 -0.3166 -1.9040 C 0 0 0 0 0 0 0.1502 0.9889 -2.4351 C 0 0 0 0 0 0 0.7294 1.2310 -3.6960 C 0 0 0 0 0 0 1.2826 0.1679 -4.4354 C 0 0 0 0 0 0 1.2565 -1.1396 -3.9129 C 0 0 0 0 0 0 0.6765 -1.3829 -2.6488 C 0 0 0 0 0 0 0.6352 -2.7635 -2.0593 C 0 0 0 0 0 0 1.0780 -3.7291 -2.6958 O 0 0 0 0 0 0 0.1359 -2.8653 -0.7926 N 0 0 0 0 0 0 0.0269 -4.1021 -0.1833 N 0 0 0 0 0 0 1.0620 -4.7230 0.2842 C 0 0 0 0 0 0 2.4254 -4.1663 0.3504 C 0 0 0 0 0 0 2.7455 -3.2985 1.4119 C 0 0 0 0 0 0 4.0385 -2.7633 1.5399 C 0 0 0 0 0 0 5.0406 -3.0992 0.5994 C 0 0 0 0 0 0 6.3497 -2.5755 0.7110 C 0 0 0 0 0 0 7.3376 -2.9123 -0.2333 C 0 0 0 0 0 0 7.0265 -3.7752 -1.2987 C 0 0 0 0 0 0 5.7271 -4.3018 -1.4197 C 0 0 0 0 0 0 4.7260 -3.9729 -0.4766 C 0 0 0 0 0 0 3.4166 -4.4988 -0.6055 C 0 0 0 0 0 0 3.1055 -5.2990 -1.6729 O 0 0 0 0 0 0 4.3825 -1.5932 3.0058 Br 0 0 0 0 0 0 -0.3560 -2.3780 1.9034 H 0 0 0 0 0 0 -1.5099 -1.0821 1.6048 H 0 0 0 0 0 0 -1.9023 -2.7229 1.1001 H 0 0 0 0 0 0 -0.2728 1.8105 -1.8746 H 0 0 0 0 0 0 0.7483 2.2344 -4.0958 H 0 0 0 0 0 0 1.7265 0.3547 -5.4028 H 0 0 0 0 0 0 1.6816 -1.9546 -4.4820 H 0 0 0 0 0 0 0.9251 -5.7348 0.6669 H 0 0 0 0 0 0 1.9981 -3.0399 2.1470 H 0 0 0 0 0 0 6.6152 -1.9094 1.5183 H 0 0 0 0 0 0 8.3350 -2.5070 -0.1398 H 0 0 0 0 0 0 7.7832 -4.0349 -2.0251 H 0 0 0 0 0 0 5.5040 -4.9644 -2.2439 H 0 0 0 0 0 0 2.3227 -4.9916 -2.1305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 M END > ZINC03992740 > 40.253 > 9.69604e-05 > 1 > ZINC03992740-2382 $$$$ ZINC03992945 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.1429 5.7379 1.1277 C 0 0 0 0 0 0 2.7791 4.5674 0.5855 N 0 0 0 0 0 0 2.2540 3.2921 0.6390 C 0 0 0 0 0 0 2.8479 2.2077 0.1369 C 0 0 0 0 0 0 4.1265 2.3015 -0.5705 C 0 0 0 0 0 0 4.6837 1.3660 -1.1505 O 0 0 0 0 0 0 4.6684 3.6116 -0.5858 N 0 0 0 0 0 0 4.0333 4.7548 -0.0409 C 0 0 0 0 0 0 4.5358 5.8782 -0.1189 O 0 0 0 0 0 0 5.9367 3.7990 -1.2608 C 0 0 0 0 0 0 2.0551 1.0885 0.3503 N 0 0 0 0 0 0 0.8564 1.5724 0.9082 C 0 0 0 0 0 0 -0.2904 1.0149 1.1301 N 0 0 0 0 0 0 -0.4071 -0.3076 0.6179 N 0 0 0 0 0 0 -1.4404 -0.5545 -0.0891 C 0 0 0 0 0 0 -2.4936 0.3387 -0.5738 C 0 0 0 0 0 0 -3.8403 0.0783 -0.6071 C 0 0 0 0 0 0 -4.6051 1.1337 -1.1882 C 0 0 0 0 0 0 -3.8296 2.1816 -1.6107 C 0 0 0 0 0 0 -2.1382 1.8895 -1.3053 S 0 0 0 0 0 0 1.0446 2.9149 1.1621 N 0 0 0 0 0 0 0.3442 3.5497 1.5071 H 0 0 0 0 0 0 2.6101 -0.2479 0.6016 C 0 0 0 0 0 0 2.9841 -0.5046 2.0568 C 0 0 0 0 0 0 2.0584 -1.1283 2.9212 C 0 0 0 0 0 0 2.3887 -1.3662 4.2695 C 0 0 0 0 0 0 3.6496 -0.9809 4.7631 C 0 0 0 0 0 0 4.5756 -0.3545 3.9069 C 0 0 0 0 0 0 4.2452 -0.1148 2.5594 C 0 0 0 0 0 0 5.1458 0.4986 1.7571 F 0 0 0 0 0 0 2.8267 6.1722 1.8598 H 0 0 0 0 0 0 1.9553 6.4202 0.2966 H 0 0 0 0 0 0 1.2101 5.4441 1.6056 H 0 0 0 0 0 0 6.5529 2.9095 -1.1190 H 0 0 0 0 0 0 5.7119 3.9656 -2.3148 H 0 0 0 0 0 0 6.4652 4.6483 -0.8260 H 0 0 0 0 0 0 -1.5891 -1.5936 -0.3935 H 0 0 0 0 0 0 -4.2992 -0.8247 -0.2314 H 0 0 0 0 0 0 -5.6811 1.0842 -1.2774 H 0 0 0 0 0 0 -4.1407 3.1016 -2.0848 H 0 0 0 0 0 0 1.9298 -1.0246 0.2601 H 0 0 0 0 0 0 3.4969 -0.4205 -0.0036 H 0 0 0 0 0 0 1.0843 -1.4152 2.5515 H 0 0 0 0 0 0 1.6711 -1.8404 4.9240 H 0 0 0 0 0 0 3.9050 -1.1615 5.7971 H 0 0 0 0 0 0 5.5428 -0.0527 4.2802 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 21 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC03992945 > 18.2767 > 8.95499e-05 > 1 > ZINC03992945-2383 $$$$ ZINC03993030 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -12.2965 9.4523 0.5114 C 0 0 0 0 0 0 -11.2677 8.5239 0.2171 O 0 0 0 0 0 0 -10.0029 8.8023 0.5832 C 0 0 0 0 0 0 -9.6832 9.8387 1.1712 O 0 0 0 0 0 0 -9.0334 7.7321 0.2055 C 0 0 0 0 0 0 -9.4608 6.5647 -0.4706 C 0 0 0 0 0 0 -8.5348 5.5658 -0.8242 C 0 0 0 0 0 0 -7.1724 5.7170 -0.5049 C 0 0 0 0 0 0 -6.6978 6.8635 0.1757 C 0 0 0 0 0 0 -7.6590 7.8659 0.5174 C 0 0 0 0 0 0 -6.9360 8.8646 1.1536 N 0 0 0 0 0 0 -7.3495 9.7167 1.5134 H 0 0 0 0 0 0 -5.5897 8.5476 1.2304 C 0 0 0 0 0 0 -5.4149 7.3227 0.6452 C 0 0 0 0 0 0 -4.1175 6.6285 0.5350 C 0 0 0 0 0 0 -3.9660 5.4464 0.0984 N 0 0 0 0 0 0 -2.5951 5.0317 0.0937 N 0 0 0 0 0 0 -2.4765 3.7421 0.1051 C 0 0 0 0 0 0 -1.1155 3.1104 0.0935 C 0 0 0 0 0 0 0.0667 3.8863 0.0643 C 0 0 0 0 0 0 1.3279 3.2602 0.0542 C 0 0 0 0 0 0 1.4165 1.8559 0.0729 C 0 0 0 0 0 0 0.2445 1.0752 0.1013 C 0 0 0 0 0 0 -1.0273 1.6940 0.1115 C 0 0 0 0 0 0 -2.2793 0.9000 0.1404 C 0 0 0 0 0 0 -3.4354 1.4819 0.1490 N 0 0 0 0 0 0 -3.5308 2.8272 0.1316 N 0 0 0 0 0 0 -4.4458 3.2568 0.1415 H 0 0 0 0 0 0 -2.2120 -0.8667 0.1642 Cl 0 0 0 0 0 0 -12.3783 9.6131 1.5872 H 0 0 0 0 0 0 -12.1032 10.4116 0.0295 H 0 0 0 0 0 0 -13.2525 9.0750 0.1491 H 0 0 0 0 0 0 -10.5007 6.4212 -0.7294 H 0 0 0 0 0 0 -8.8709 4.6800 -1.3456 H 0 0 0 0 0 0 -6.4701 4.9481 -0.7889 H 0 0 0 0 0 0 -4.8713 9.2092 1.6952 H 0 0 0 0 0 0 -3.2531 7.2110 0.8703 H 0 0 0 0 0 0 0.0094 4.9655 0.0486 H 0 0 0 0 0 0 2.2268 3.8597 0.0314 H 0 0 0 0 0 0 2.3849 1.3763 0.0647 H 0 0 0 0 0 0 0.3351 -0.0010 0.1146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 27 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC03993030 > 28.4307 > 9.93634e-05 > 1 > ZINC03993030-2384 $$$$ ZINC03993104 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.5018 3.7785 1.7744 C 0 0 0 0 0 0 1.9050 2.8744 0.6442 C 0 0 0 0 0 0 1.3252 1.6273 0.2578 C 0 0 0 0 0 0 2.0881 1.2984 -0.8286 C 0 0 0 0 0 0 3.0683 2.2470 -1.0373 N 0 0 0 0 0 0 2.9295 3.2326 -0.1217 N 0 0 0 0 0 0 4.0854 2.3188 -2.0182 C 0 0 0 0 0 0 4.8808 1.1900 -2.3134 C 0 0 0 0 0 0 5.8942 1.2707 -3.2887 C 0 0 0 0 0 0 6.1229 2.4830 -3.9680 C 0 0 0 0 0 0 5.3428 3.6164 -3.6670 C 0 0 0 0 0 0 4.3293 3.5356 -2.6917 C 0 0 0 0 0 0 1.8868 -0.0500 -1.8860 Cl 0 0 0 0 0 0 0.1685 0.9631 0.8835 C 0 0 0 0 0 0 0.0699 -0.2804 1.2058 N 0 0 0 0 0 0 1.0975 -1.1352 0.9741 N 0 0 0 0 0 0 1.1628 -2.3915 1.4395 C 0 0 0 0 0 0 0.3184 -2.8752 2.1939 O 0 0 0 0 0 0 2.3859 -3.2116 1.0014 C 0 0 1 0 0 0 3.1594 -3.0803 1.7594 H 0 0 0 0 0 0 2.0631 -4.7119 0.8487 C 0 0 0 0 0 0 3.2513 -5.4211 0.5098 O 0 0 0 0 0 0 3.9780 -4.8517 -0.5089 C 0 0 0 0 0 0 4.9423 -5.6316 -1.1756 C 0 0 0 0 0 0 5.6828 -5.0862 -2.2423 C 0 0 0 0 0 0 5.4587 -3.7561 -2.6468 C 0 0 0 0 0 0 4.5053 -2.9673 -1.9743 C 0 0 0 0 0 0 3.7755 -3.5007 -0.8943 C 0 0 0 0 0 0 2.8679 -2.6966 -0.2440 O 0 0 0 0 0 0 1.4028 3.2215 2.7062 H 0 0 0 0 0 0 2.2377 4.5662 1.9408 H 0 0 0 0 0 0 0.5456 4.2589 1.5680 H 0 0 0 0 0 0 4.7252 0.2624 -1.7843 H 0 0 0 0 0 0 6.5002 0.4043 -3.5113 H 0 0 0 0 0 0 6.9018 2.5463 -4.7146 H 0 0 0 0 0 0 5.5229 4.5495 -4.1810 H 0 0 0 0 0 0 3.7361 4.4080 -2.4573 H 0 0 0 0 0 0 -0.6755 1.6067 1.1333 H 0 0 0 0 0 0 1.8298 -0.8188 0.3558 H 0 0 0 0 0 0 1.6725 -5.1244 1.7797 H 0 0 0 0 0 0 1.3042 -4.8734 0.0812 H 0 0 0 0 0 0 5.1031 -6.6560 -0.8732 H 0 0 0 0 0 0 6.4156 -5.6925 -2.7551 H 0 0 0 0 0 0 6.0181 -3.3406 -3.4725 H 0 0 0 0 0 0 4.3327 -1.9498 -2.2887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 M END > ZINC03993104 > 19_R_29_17_21_20 > 35.2432 > 6.26379e-05 > 1 > 19_R_29_17_21_20 > 19_R_29_17_21_20 > ZINC03993104-2385 $$$$ ZINC03993105 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.0488 10.8295 -2.9858 C 0 0 0 0 0 0 -3.8711 9.8236 -2.2320 C 0 0 0 0 0 0 -3.9045 9.5820 -0.8261 C 0 0 0 0 0 0 -4.8390 8.5874 -0.7385 C 0 0 0 0 0 0 -5.2800 8.2229 -1.9956 N 0 0 0 0 0 0 -4.6785 9.0177 -2.9132 N 0 0 0 0 0 0 -6.2087 7.2322 -2.4048 C 0 0 0 0 0 0 -6.2458 5.9648 -1.7798 C 0 0 0 0 0 0 -7.1647 4.9863 -2.2069 C 0 0 0 0 0 0 -8.0497 5.2644 -3.2660 C 0 0 0 0 0 0 -8.0118 6.5202 -3.9015 C 0 0 0 0 0 0 -7.0924 7.4985 -3.4747 C 0 0 0 0 0 0 -5.4552 7.8657 0.7038 Cl 0 0 0 0 0 0 -3.1408 10.2705 0.2299 C 0 0 0 0 0 0 -2.4278 9.6878 1.1316 N 0 0 0 0 0 0 -2.2877 8.3406 1.0736 N 0 0 0 0 0 0 -1.6874 7.5667 1.9863 C 0 0 0 0 0 0 -1.1032 8.0053 2.9766 O 0 0 0 0 0 0 -1.7841 6.0560 1.7265 C 0 0 2 0 0 0 -2.5208 5.6491 2.4209 H 0 0 0 0 0 0 -0.4343 5.3401 1.9240 C 0 0 0 0 0 0 -0.6057 3.9380 1.7325 O 0 0 0 0 0 0 -1.3282 3.5979 0.6123 C 0 0 0 0 0 0 -1.2663 2.2735 0.1380 C 0 0 0 0 0 0 -1.9769 1.8995 -1.0193 C 0 0 0 0 0 0 -2.7527 2.8519 -1.7081 C 0 0 0 0 0 0 -2.8284 4.1751 -1.2321 C 0 0 0 0 0 0 -2.1340 4.5498 -0.0654 C 0 0 0 0 0 0 -2.2453 5.8436 0.3856 O 0 0 0 0 0 0 -2.0014 10.7824 -2.6877 H 0 0 0 0 0 0 -3.0912 10.6573 -4.0620 H 0 0 0 0 0 0 -3.4048 11.8426 -2.7996 H 0 0 0 0 0 0 -5.5671 5.7265 -0.9747 H 0 0 0 0 0 0 -7.1883 4.0205 -1.7228 H 0 0 0 0 0 0 -8.7543 4.5134 -3.5941 H 0 0 0 0 0 0 -8.6854 6.7338 -4.7188 H 0 0 0 0 0 0 -7.0639 8.4584 -3.9706 H 0 0 0 0 0 0 -3.1720 11.3605 0.2309 H 0 0 0 0 0 0 -2.7173 7.8726 0.2891 H 0 0 0 0 0 0 -0.0496 5.5062 2.9310 H 0 0 0 0 0 0 0.3149 5.7182 1.2266 H 0 0 0 0 0 0 -0.6622 1.5465 0.6606 H 0 0 0 0 0 0 -1.9198 0.8831 -1.3817 H 0 0 0 0 0 0 -3.2911 2.5680 -2.6010 H 0 0 0 0 0 0 -3.4240 4.9024 -1.7633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 M END > ZINC03993105 > 19_S_29_17_21_20 > 34.2165 > 8.73721e-05 > 1 > 19_S_29_17_21_20 > 19_S_29_17_21_20 > ZINC03993105-2386 $$$$ ZINC03993111 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.8763 -5.9455 2.4072 C 0 0 0 0 0 0 3.2027 -5.5259 1.1318 C 0 0 0 0 0 0 3.6761 -4.6196 0.1362 C 0 0 0 0 0 0 2.6622 -4.6592 -0.7789 C 0 0 0 0 0 0 1.6456 -5.4848 -0.3417 N 0 0 0 0 0 0 2.0063 -6.0275 0.8455 N 0 0 0 0 0 0 0.4054 -5.8239 -0.9374 C 0 0 0 0 0 0 -0.3912 -4.8415 -1.5680 C 0 0 0 0 0 0 -1.6248 -5.1931 -2.1505 C 0 0 0 0 0 0 -2.0741 -6.5266 -2.1004 C 0 0 0 0 0 0 -1.2920 -7.5082 -1.4622 C 0 0 0 0 0 0 -0.0584 -7.1570 -0.8797 C 0 0 0 0 0 0 2.6122 -3.8584 -2.3062 Cl 0 0 0 0 0 0 4.9560 -3.8948 0.1099 C 0 0 0 0 0 0 5.0969 -2.6225 -0.0315 N 0 0 0 0 0 0 3.9991 -1.8260 -0.0960 N 0 0 0 0 0 0 4.0356 -0.4883 -0.1809 C 0 0 0 0 0 0 5.0712 0.1747 -0.1589 O 0 0 0 0 0 0 2.6914 0.1788 -0.2134 C 0 0 0 0 0 0 1.6131 -0.3809 -0.9383 C 0 0 0 0 0 0 0.3597 0.2613 -0.9582 C 0 0 0 0 0 0 0.1705 1.4704 -0.2637 C 0 0 0 0 0 0 1.2589 2.0590 0.4314 C 0 0 0 0 0 0 2.5063 1.4074 0.4565 C 0 0 0 0 0 0 1.1199 3.2572 1.0936 O 0 0 0 0 0 0 -0.0316 4.0043 0.7186 C 0 0 0 0 0 0 -1.2569 3.0773 0.6948 C 0 0 0 0 0 0 -1.0703 2.0650 -0.2886 O 0 0 0 0 0 0 4.2661 -5.0830 2.9480 H 0 0 0 0 0 0 3.1861 -6.4648 3.0733 H 0 0 0 0 0 0 4.7093 -6.6186 2.2054 H 0 0 0 0 0 0 -0.0697 -3.8115 -1.6019 H 0 0 0 0 0 0 -2.2293 -4.4382 -2.6325 H 0 0 0 0 0 0 -3.0214 -6.7956 -2.5458 H 0 0 0 0 0 0 -1.6384 -8.5306 -1.4159 H 0 0 0 0 0 0 0.5357 -7.9128 -0.3860 H 0 0 0 0 0 0 5.8589 -4.4917 0.2425 H 0 0 0 0 0 0 3.1057 -2.2861 -0.0469 H 0 0 0 0 0 0 1.7394 -1.2958 -1.4968 H 0 0 0 0 0 0 -0.4632 -0.1712 -1.5081 H 0 0 0 0 0 0 3.3314 1.8583 0.9902 H 0 0 0 0 0 0 -0.1784 4.8110 1.4368 H 0 0 0 0 0 0 0.1266 4.4646 -0.2578 H 0 0 0 0 0 0 -1.4156 2.6195 1.6722 H 0 0 0 0 0 0 -2.1568 3.6428 0.4527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03993111 > 30.7938 > 5.70417e-05 > 1 > ZINC03993111-2387 $$$$ ZINC03998900 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.6691 7.2742 -2.0857 C 0 0 0 0 0 0 -3.6275 6.3228 -1.9243 O 0 0 0 0 0 0 -3.7097 5.4419 -0.8676 C 0 0 0 0 0 0 -4.7559 5.4381 0.0879 C 0 0 0 0 0 0 -4.7503 4.5059 1.1431 C 0 0 0 0 0 0 -3.7098 3.5653 1.2530 C 0 0 0 0 0 0 -2.6737 3.5401 0.2932 C 0 0 0 0 0 0 -2.6738 4.4936 -0.7462 C 0 0 0 0 0 0 -1.5735 2.6451 0.3781 N 0 0 0 0 0 0 -1.5552 1.3065 0.6180 C 0 0 0 0 0 0 -2.8338 0.2770 0.8755 S 0 0 0 0 0 0 -0.2966 0.8084 0.5975 N 0 0 0 0 0 0 0.8425 1.5184 0.3671 N 0 0 0 0 0 0 1.9851 0.9162 0.3741 C 0 0 0 0 0 0 2.3473 -0.5015 0.6009 C 0 0 0 0 0 0 1.5988 -1.6693 0.8826 C 0 0 0 0 0 0 2.2625 -2.9073 1.0492 C 0 0 0 0 0 0 3.6698 -2.9994 0.9387 C 0 0 0 0 0 0 4.4422 -1.8530 0.6589 C 0 0 0 0 0 0 3.7346 -0.6509 0.5028 C 0 0 0 0 0 0 4.3223 0.5800 0.2244 C 0 0 0 0 0 0 5.7227 0.6409 0.0865 C 0 0 0 0 0 0 6.4804 -0.5441 0.2350 C 0 0 0 0 0 0 5.8461 -1.7785 0.5184 C 0 0 0 0 0 0 3.2725 1.6013 0.1321 C 0 0 0 0 0 0 3.4160 2.8020 -0.1019 O 0 0 0 0 0 0 -5.6334 6.7876 -2.2382 H 0 0 0 0 0 0 -4.7330 7.9446 -1.2276 H 0 0 0 0 0 0 -4.4656 7.8844 -2.9656 H 0 0 0 0 0 0 -5.5713 6.1432 0.0382 H 0 0 0 0 0 0 -5.5454 4.5124 1.8740 H 0 0 0 0 0 0 -3.7141 2.8675 2.0778 H 0 0 0 0 0 0 -1.8762 4.4997 -1.4743 H 0 0 0 0 0 0 -0.6724 3.0272 0.1278 H 0 0 0 0 0 0 -0.1905 -0.1816 0.7576 H 0 0 0 0 0 0 0.5243 -1.6479 0.9762 H 0 0 0 0 0 0 1.6872 -3.7969 1.2641 H 0 0 0 0 0 0 4.1552 -3.9561 1.0699 H 0 0 0 0 0 0 6.2056 1.5838 -0.1299 H 0 0 0 0 0 0 7.5556 -0.5072 0.1309 H 0 0 0 0 0 0 6.4447 -2.6714 0.6276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 M END > ZINC03998900 > 70.1031 > 6.19581e-05 > 1 > ZINC03998900-2388 $$$$ ZINC03998901 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.0442 5.4311 -1.7829 C 0 0 0 0 0 0 0.0349 4.5153 -1.6673 O 0 0 0 0 0 0 -0.0812 3.4864 -0.7579 C 0 0 0 0 0 0 -1.1889 3.3078 0.1075 C 0 0 0 0 0 0 -1.2145 2.2315 1.0150 C 0 0 0 0 0 0 -0.1437 1.3204 1.0651 C 0 0 0 0 0 0 0.9555 1.4708 0.1909 C 0 0 0 0 0 0 0.9844 2.5655 -0.6979 C 0 0 0 0 0 0 2.0863 0.6113 0.2289 N 0 0 0 0 0 0 2.1511 -0.7466 0.2742 C 0 0 0 0 0 0 0.8995 -1.8397 0.2717 S 0 0 0 0 0 0 3.4334 -1.1842 0.2874 N 0 0 0 0 0 0 4.5517 -0.3934 0.2639 N 0 0 0 0 0 0 5.7258 -0.9360 0.2811 C 0 0 0 0 0 0 7.0053 -0.2209 0.2604 C 0 0 0 0 0 0 7.3194 1.1532 0.2198 C 0 0 0 0 0 0 8.6758 1.5573 0.2082 C 0 0 0 0 0 0 9.7199 0.6002 0.2369 C 0 0 0 0 0 0 9.4282 -0.7808 0.2780 C 0 0 0 0 0 0 8.0686 -1.1242 0.2878 C 0 0 0 0 0 0 7.5745 -2.4245 0.3265 C 0 0 0 0 0 0 8.4968 -3.4885 0.3586 C 0 0 0 0 0 0 9.8818 -3.1973 0.3503 C 0 0 0 0 0 0 10.3427 -1.8574 0.3104 C 0 0 0 0 0 0 6.1056 -2.3731 0.3246 C 0 0 0 0 0 0 5.3192 -3.3219 0.3530 O 0 0 0 0 0 0 -0.8114 6.1659 -2.5534 H 0 0 0 0 0 0 -1.9658 4.9265 -2.0766 H 0 0 0 0 0 0 -1.2090 5.9725 -0.8504 H 0 0 0 0 0 0 -2.0292 3.9847 0.0997 H 0 0 0 0 0 0 -2.0575 2.1035 1.6780 H 0 0 0 0 0 0 -0.1738 0.5086 1.7776 H 0 0 0 0 0 0 1.8276 2.7038 -1.3581 H 0 0 0 0 0 0 2.9842 1.0546 0.1066 H 0 0 0 0 0 0 3.5902 -2.1892 0.3129 H 0 0 0 0 0 0 6.5295 1.8904 0.1980 H 0 0 0 0 0 0 8.9189 2.6100 0.1770 H 0 0 0 0 0 0 10.7486 0.9313 0.2274 H 0 0 0 0 0 0 8.1458 -4.5108 0.3891 H 0 0 0 0 0 0 10.5972 -4.0071 0.3747 H 0 0 0 0 0 0 11.4050 -1.6599 0.3048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 M END > ZINC03998901 > 68.928 > 6.16696e-05 > 1 > ZINC03998901-2389 $$$$ ZINC04000933 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.4621 8.2834 1.5245 C 0 0 0 0 0 0 -1.7595 7.5524 0.3443 O 0 0 0 0 0 0 -1.5487 6.1908 0.3547 C 0 0 0 0 0 0 -1.8360 5.4916 -0.8339 C 0 0 0 0 0 0 -1.6495 4.0985 -0.9155 C 0 0 0 0 0 0 -1.1602 3.3791 0.1925 C 0 0 0 0 0 0 -0.8863 4.0710 1.3931 C 0 0 0 0 0 0 -1.0720 5.4648 1.4741 C 0 0 0 0 0 0 -1.0116 1.9920 0.0955 N 0 0 0 0 0 0 0.1712 1.4734 0.1369 C 0 0 0 0 0 0 0.1834 0.0852 0.0446 N 0 0 0 0 0 0 -0.6910 -0.4117 -0.0454 H 0 0 0 0 0 0 1.3848 -0.6166 0.0636 C 0 0 0 0 0 0 2.5618 0.0417 0.1756 C 0 0 0 0 0 0 2.4912 1.5216 0.2727 C 0 0 0 0 0 0 1.3875 2.1744 0.2558 N 0 0 0 0 0 0 3.8506 -0.6845 0.2012 C 0 0 0 0 0 0 4.9484 -0.1292 0.2087 O 0 0 0 0 0 0 3.8013 -2.2130 0.2566 C 0 0 0 0 0 0 2.5953 -2.7737 -0.5230 C 0 0 2 0 0 0 2.7434 -2.5040 -1.5707 H 0 0 0 0 0 0 1.2679 -2.1286 -0.0707 C 0 0 0 0 0 0 2.5352 -4.2926 -0.4483 C 0 0 0 0 0 0 2.4345 -4.9489 0.7988 C 0 0 0 0 0 0 2.3774 -6.3547 0.8596 C 0 0 0 0 0 0 2.4202 -7.1139 -0.3251 C 0 0 0 0 0 0 2.5199 -6.4659 -1.5709 C 0 0 0 0 0 0 2.5769 -5.0600 -1.6326 C 0 0 0 0 0 0 -2.0792 7.9556 2.3621 H 0 0 0 0 0 0 -0.4087 8.1943 1.7937 H 0 0 0 0 0 0 -1.6706 9.3397 1.3553 H 0 0 0 0 0 0 -2.2051 6.0320 -1.6926 H 0 0 0 0 0 0 -1.8797 3.5819 -1.8353 H 0 0 0 0 0 0 -0.5246 3.5308 2.2552 H 0 0 0 0 0 0 -0.8417 5.9512 2.4086 H 0 0 0 0 0 0 3.4518 2.0359 0.3625 H 0 0 0 0 0 0 3.7579 -2.5110 1.3036 H 0 0 0 0 0 0 4.7307 -2.6134 -0.1495 H 0 0 0 0 0 0 0.9813 -2.5177 0.9073 H 0 0 0 0 0 0 0.4657 -2.3939 -0.7612 H 0 0 0 0 0 0 2.3997 -4.3804 1.7166 H 0 0 0 0 0 0 2.3012 -6.8518 1.8159 H 0 0 0 0 0 0 2.3771 -8.1925 -0.2784 H 0 0 0 0 0 0 2.5532 -7.0483 -2.4805 H 0 0 0 0 0 0 2.6535 -4.5782 -2.5968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04000933 > 20_S_23_19_22_21 > 10.0058 > 0.000125575 > 1 > 20_S_23_19_22_21 > 20_S_23_19_22_21 > ZINC04000933-2390 $$$$ ZINC04001005 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -9.4217 0.9646 6.8924 C 0 0 0 0 0 0 -9.3590 1.9640 5.8860 O 0 0 0 0 0 0 -8.5294 1.7470 4.8075 C 0 0 0 0 0 0 -8.4734 2.7610 3.8314 C 0 0 0 0 0 0 -7.6519 2.6261 2.6960 C 0 0 0 0 0 0 -6.8607 1.4736 2.5220 C 0 0 0 0 0 0 -6.9248 0.4451 3.4881 C 0 0 0 0 0 0 -7.7459 0.5808 4.6243 C 0 0 0 0 0 0 -6.0757 1.3506 1.3713 N 0 0 0 0 0 0 -4.7878 1.3549 1.4754 C 0 0 0 0 0 0 -4.1224 1.2121 0.2619 N 0 0 0 0 0 0 -4.6608 1.1195 -0.5874 H 0 0 0 0 0 0 -2.7318 1.2090 0.2112 C 0 0 0 0 0 0 -2.0043 1.3423 1.3445 C 0 0 0 0 0 0 -2.7644 1.4897 2.6114 C 0 0 0 0 0 0 -4.0456 1.4931 2.6648 N 0 0 0 0 0 0 -0.5251 1.3382 1.3143 C 0 0 0 0 0 0 0.1800 1.5470 2.3005 O 0 0 0 0 0 0 0.1554 1.0195 -0.0189 C 0 0 0 0 0 0 -0.6562 1.5533 -1.2161 C 0 0 2 0 0 0 -0.6731 2.6415 -1.1257 H 0 0 0 0 0 0 -2.1222 1.0714 -1.1772 C 0 0 0 0 0 0 0.0106 1.2162 -2.5423 C 0 0 0 0 0 0 0.2615 -0.1269 -2.9026 C 0 0 0 0 0 0 0.8774 -0.4295 -4.1328 C 0 0 0 0 0 0 1.2456 0.6080 -5.0108 C 0 0 0 0 0 0 0.9977 1.9478 -4.6586 C 0 0 0 0 0 0 0.3823 2.2507 -3.4287 C 0 0 0 0 0 0 1.4462 3.2196 -5.7333 Cl 0 0 0 0 0 0 -9.7954 0.0207 6.4935 H 0 0 0 0 0 0 -8.4468 0.8025 7.3542 H 0 0 0 0 0 0 -10.1080 1.2858 7.6758 H 0 0 0 0 0 0 -9.0695 3.6525 3.9561 H 0 0 0 0 0 0 -7.6272 3.4142 1.9582 H 0 0 0 0 0 0 -6.3353 -0.4506 3.3609 H 0 0 0 0 0 0 -7.7562 -0.2266 5.3390 H 0 0 0 0 0 0 -2.1597 1.5963 3.5161 H 0 0 0 0 0 0 0.2775 -0.0611 -0.0841 H 0 0 0 0 0 0 1.1558 1.4532 -0.0187 H 0 0 0 0 0 0 -2.7170 1.6133 -1.9144 H 0 0 0 0 0 0 -2.1728 0.0158 -1.4476 H 0 0 0 0 0 0 -0.0165 -0.9340 -2.2400 H 0 0 0 0 0 0 1.0682 -1.4578 -4.4044 H 0 0 0 0 0 0 1.7182 0.3788 -5.9548 H 0 0 0 0 0 0 0.1999 3.2850 -3.1756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC04001005 > 20_S_23_19_22_21 > 9.65746 > 9.80681e-05 > 1 > 20_S_23_19_22_21 > 20_S_23_19_22_21 > ZINC04001005-2391 $$$$ ZINC04001006 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.2923 -5.1893 1.4679 C 0 0 0 0 0 0 -3.4752 -5.1247 0.3087 O 0 0 0 0 0 0 -2.3731 -4.2982 0.3375 C 0 0 0 0 0 0 -1.5884 -4.2401 -0.8309 C 0 0 0 0 0 0 -0.4446 -3.4215 -0.8928 C 0 0 0 0 0 0 -0.0703 -2.6354 0.2147 C 0 0 0 0 0 0 -0.8425 -2.7018 1.3955 C 0 0 0 0 0 0 -1.9873 -3.5200 1.4569 C 0 0 0 0 0 0 1.0866 -1.8535 0.1379 N 0 0 0 0 0 0 0.9877 -0.5653 0.1606 C 0 0 0 0 0 0 2.2098 0.0964 0.0920 N 0 0 0 0 0 0 3.0605 -0.4446 0.0350 H 0 0 0 0 0 0 2.2650 1.4868 0.0960 C 0 0 0 0 0 0 1.1284 2.2177 0.1680 C 0 0 0 0 0 0 -0.1472 1.4616 0.2422 C 0 0 0 0 0 0 -0.2049 0.1806 0.2396 N 0 0 0 0 0 0 1.1638 3.6967 0.1712 C 0 0 0 0 0 0 0.1718 4.4047 0.3386 O 0 0 0 0 0 0 2.5138 4.3726 -0.0788 C 0 0 0 0 0 0 3.6777 3.5582 0.5203 C 0 0 1 0 0 0 3.5280 3.5417 1.6019 H 0 0 0 0 0 0 3.6610 2.0921 0.0367 C 0 0 0 0 0 0 5.0215 4.2224 0.2563 C 0 0 0 0 0 0 5.8453 4.6070 1.3367 C 0 0 0 0 0 0 7.0906 5.2208 1.0974 C 0 0 0 0 0 0 7.5203 5.4533 -0.2234 C 0 0 0 0 0 0 6.7045 5.0720 -1.3049 C 0 0 0 0 0 0 5.4597 4.4590 -1.0661 C 0 0 0 0 0 0 7.2284 5.3534 -2.9234 Cl 0 0 0 0 0 0 -3.7361 -5.5677 2.3265 H 0 0 0 0 0 0 -4.7160 -4.2142 1.7116 H 0 0 0 0 0 0 -5.1216 -5.8726 1.2856 H 0 0 0 0 0 0 -1.8682 -4.8323 -1.6892 H 0 0 0 0 0 0 0.1447 -3.3951 -1.7972 H 0 0 0 0 0 0 -0.5597 -2.1162 2.2575 H 0 0 0 0 0 0 -2.5504 -3.5321 2.3764 H 0 0 0 0 0 0 -1.0544 2.0690 0.3001 H 0 0 0 0 0 0 2.4938 5.3743 0.3516 H 0 0 0 0 0 0 2.6369 4.4914 -1.1548 H 0 0 0 0 0 0 4.3650 1.4948 0.6185 H 0 0 0 0 0 0 3.9892 2.0401 -1.0024 H 0 0 0 0 0 0 5.5298 4.4355 2.3563 H 0 0 0 0 0 0 7.7175 5.5143 1.9271 H 0 0 0 0 0 0 8.4747 5.9239 -0.4093 H 0 0 0 0 0 0 4.8473 4.1725 -1.9082 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC04001006 > 20_R_23_19_22_21 > 9.5573 > 0.000105996 > 1 > 20_R_23_19_22_21 > 20_R_23_19_22_21 > ZINC04001006-2392 $$$$ ZINC04001031 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -0.0843 0.1915 5.1800 C 0 0 0 0 0 0 -0.7711 -0.9345 4.6883 C 0 0 0 0 0 0 -0.7261 -1.2429 3.3144 C 0 0 0 0 0 0 0.0020 -0.4278 2.4162 C 0 0 0 0 0 0 0.6940 0.6964 2.9226 C 0 0 0 0 0 0 0.6495 1.0056 4.2966 C 0 0 0 0 0 0 0.0408 -0.7553 1.0327 N 0 0 0 0 0 0 0.2086 0.0502 -0.0860 C 0 0 0 0 0 0 0.1700 -0.7114 -1.2159 C 0 0 0 0 0 0 -0.0347 -2.0070 -0.6889 C 0 0 0 0 0 0 -0.1164 -2.0448 0.6283 N 0 0 0 0 0 0 -0.1335 -3.1403 -1.4921 N 0 0 0 0 0 0 0.0298 -3.0422 -2.7542 C 0 0 0 0 0 0 -0.0235 -4.3011 -3.6106 C 0 0 0 0 0 0 -0.9315 -4.1315 -4.8392 C 0 0 0 0 0 0 -0.5247 -2.9251 -5.6976 C 0 0 0 0 0 0 -0.4531 -1.6575 -4.8485 C 0 0 0 0 0 0 0.3446 -1.7319 -3.5281 C 0 0 1 0 0 0 0.2636 -0.4153 -2.6835 C 0 0 2 0 0 0 -0.6457 0.1285 -2.9432 H 0 0 0 0 0 0 1.4439 0.5075 -2.9743 C 0 0 0 0 0 0 2.7224 0.2390 -2.4342 C 0 0 0 0 0 0 3.8039 1.0982 -2.7106 C 0 0 0 0 0 0 3.6176 2.2255 -3.5319 C 0 0 0 0 0 0 2.3484 2.4940 -4.0773 C 0 0 0 0 0 0 1.2644 1.6377 -3.8007 C 0 0 0 0 0 0 4.6576 3.0488 -3.7984 F 0 0 0 0 0 0 -0.9704 -0.6168 -5.2525 O 0 0 0 0 0 0 0.3835 1.4001 -0.0515 O 0 0 0 0 0 0 -0.1178 0.4283 6.2338 H 0 0 0 0 0 0 -1.3323 -1.5645 5.3627 H 0 0 0 0 0 0 -1.2557 -2.1102 2.9471 H 0 0 0 0 0 0 1.2715 1.3273 2.2647 H 0 0 0 0 0 0 1.1814 1.8676 4.6717 H 0 0 0 0 0 0 -0.3754 -5.1400 -3.0071 H 0 0 0 0 0 0 0.9911 -4.5527 -3.9220 H 0 0 0 0 0 0 -1.9680 -4.0167 -4.5158 H 0 0 0 0 0 0 -0.9030 -5.0380 -5.4446 H 0 0 0 0 0 0 -1.2388 -2.7757 -6.5082 H 0 0 0 0 0 0 0.4501 -3.0919 -6.1562 H 0 0 0 0 0 0 2.8793 -0.6233 -1.8007 H 0 0 0 0 0 0 4.7801 0.8965 -2.2944 H 0 0 0 0 0 0 2.2118 3.3576 -4.7116 H 0 0 0 0 0 0 0.2970 1.8494 -4.2359 H 0 0 0 0 0 0 1.3859 -1.8439 -3.8289 H 0 0 0 0 0 0 0.6597 1.6679 -0.9150 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 40 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 28 2 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 29 46 1 0 0 0 M END > ZINC04001031 > 19_R_9_21_18_20 > 12.0685 > 0.00010068 > 1 > 18_S_17_13_19_45 > 19_R_9_21_18_20 > 18_S_17_13_19_45 > 19_R_9_21_18_20 > ZINC04001031-2393 $$$$ ZINC04001061 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 8.7689 0.8455 7.9984 C 0 0 0 0 0 0 8.6389 -0.0954 6.9432 O 0 0 0 0 0 0 7.8075 0.2210 5.8911 C 0 0 0 0 0 0 7.6844 -0.7361 4.8650 C 0 0 0 0 0 0 6.8560 -0.4989 3.7515 C 0 0 0 0 0 0 6.1250 0.7011 3.6502 C 0 0 0 0 0 0 6.2569 1.6728 4.6669 C 0 0 0 0 0 0 7.0849 1.4348 5.7811 C 0 0 0 0 0 0 5.3322 0.9253 2.5203 N 0 0 0 0 0 0 4.0473 0.9830 2.6451 C 0 0 0 0 0 0 3.3741 1.2240 1.4516 N 0 0 0 0 0 0 3.9052 1.3342 0.5998 H 0 0 0 0 0 0 1.9850 1.3016 1.4237 C 0 0 0 0 0 0 1.2669 1.1469 2.5603 C 0 0 0 0 0 0 2.0352 0.8941 3.8054 C 0 0 0 0 0 0 3.3150 0.8213 3.8377 N 0 0 0 0 0 0 -0.2103 1.2288 2.5542 C 0 0 0 0 0 0 -0.9121 1.0039 3.5392 O 0 0 0 0 0 0 -0.8909 1.6520 1.2505 C 0 0 0 0 0 0 -0.1249 1.1395 0.0146 C 0 0 2 0 0 0 -0.1636 0.0487 0.0492 H 0 0 0 0 0 0 1.3647 1.5427 0.0543 C 0 0 0 0 0 0 -0.7919 1.5782 -1.2818 C 0 0 0 0 0 0 -0.9712 2.9497 -1.5715 C 0 0 0 0 0 0 -1.5878 3.3468 -2.7743 C 0 0 0 0 0 0 -2.0285 2.3781 -3.6946 C 0 0 0 0 0 0 -1.8525 1.0111 -3.4123 C 0 0 0 0 0 0 -1.2361 0.6111 -2.2101 C 0 0 0 0 0 0 -2.6200 2.7609 -4.8499 F 0 0 0 0 0 0 9.1870 1.7879 7.6423 H 0 0 0 0 0 0 7.8107 1.0346 8.4840 H 0 0 0 0 0 0 9.4478 0.4482 8.7528 H 0 0 0 0 0 0 8.2338 -1.6629 4.9337 H 0 0 0 0 0 0 6.7794 -1.2448 2.9745 H 0 0 0 0 0 0 5.7142 2.6036 4.5957 H 0 0 0 0 0 0 7.1478 2.2020 6.5363 H 0 0 0 0 0 0 1.4381 0.7719 4.7130 H 0 0 0 0 0 0 -0.9564 2.7395 1.2426 H 0 0 0 0 0 0 -1.9129 1.2719 1.2445 H 0 0 0 0 0 0 1.9202 1.0103 -0.7195 H 0 0 0 0 0 0 1.4669 2.6071 -0.1622 H 0 0 0 0 0 0 -0.6380 3.7065 -0.8766 H 0 0 0 0 0 0 -1.7257 4.3946 -2.9965 H 0 0 0 0 0 0 -2.1929 0.2719 -4.1223 H 0 0 0 0 0 0 -1.1092 -0.4430 -2.0098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04001061 > 20_S_23_19_22_21 > 8.58138 > 0.000105204 > 1 > 20_S_23_19_22_21 > 20_S_23_19_22_21 > ZINC04001061-2394 $$$$ ZINC04001062 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.8762 16.7171 3.8220 C 0 0 0 0 0 0 -1.9498 15.8218 4.0697 O 0 0 0 0 0 0 -1.7266 14.4748 3.8844 C 0 0 0 0 0 0 -2.8124 13.6096 4.1223 C 0 0 0 0 0 0 -2.6767 12.2180 3.9570 C 0 0 0 0 0 0 -1.4497 11.6665 3.5388 C 0 0 0 0 0 0 -0.3517 12.5264 3.3151 C 0 0 0 0 0 0 -0.4880 13.9185 3.4796 C 0 0 0 0 0 0 -1.3325 10.2788 3.4105 N 0 0 0 0 0 0 -1.1483 9.7602 2.2414 C 0 0 0 0 0 0 -1.0338 8.3736 2.2502 N 0 0 0 0 0 0 -1.0930 7.8798 3.1291 H 0 0 0 0 0 0 -0.8438 7.6698 1.0649 C 0 0 0 0 0 0 -0.7653 8.3254 -0.1164 C 0 0 0 0 0 0 -0.8902 9.8041 -0.0682 C 0 0 0 0 0 0 -1.0654 10.4584 1.0206 N 0 0 0 0 0 0 -0.5662 7.5970 -1.3886 C 0 0 0 0 0 0 -0.3875 8.1499 -2.4729 O 0 0 0 0 0 0 -0.6190 6.0683 -1.3447 C 0 0 0 0 0 0 -0.0442 5.5160 -0.0251 C 0 0 1 0 0 0 1.0112 5.7956 0.0009 H 0 0 0 0 0 0 -0.7150 6.1593 1.2076 C 0 0 0 0 0 0 -0.1142 3.9961 0.0258 C 0 0 0 0 0 0 1.0678 3.2392 0.1819 C 0 0 0 0 0 0 1.0090 1.8323 0.2314 C 0 0 0 0 0 0 -0.2296 1.1734 0.1260 C 0 0 0 0 0 0 -1.4111 1.9214 -0.0291 C 0 0 0 0 0 0 -1.3552 3.3282 -0.0790 C 0 0 0 0 0 0 -0.2847 -0.1778 0.1745 F 0 0 0 0 0 0 -1.2107 17.7385 4.0027 H 0 0 0 0 0 0 -0.0343 16.5233 4.4880 H 0 0 0 0 0 0 -0.5396 16.6588 2.7860 H 0 0 0 0 0 0 -3.7602 14.0199 4.4366 H 0 0 0 0 0 0 -3.5211 11.5728 4.1487 H 0 0 0 0 0 0 0.5992 12.1170 3.0085 H 0 0 0 0 0 0 0.3753 14.5362 3.2893 H 0 0 0 0 0 0 -0.8238 10.3160 -1.0320 H 0 0 0 0 0 0 -0.0630 5.6697 -2.1938 H 0 0 0 0 0 0 -1.6570 5.7634 -1.4732 H 0 0 0 0 0 0 -1.7232 5.7613 1.3310 H 0 0 0 0 0 0 -0.1634 5.9035 2.1137 H 0 0 0 0 0 0 2.0276 3.7284 0.2644 H 0 0 0 0 0 0 1.9127 1.2530 0.3502 H 0 0 0 0 0 0 -2.3589 1.4101 -0.1096 H 0 0 0 0 0 0 -2.2719 3.8870 -0.1976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04001062 > 20_R_23_19_22_21 > 8.57169 > 8.40232e-05 > 1 > 20_R_23_19_22_21 > 20_R_23_19_22_21 > ZINC04001062-2395 $$$$ ZINC04001065 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.4085 2.8677 -2.4470 C 0 0 0 0 0 0 -0.6681 2.7744 -1.1292 C 0 0 0 0 0 0 -1.1197 3.5000 -0.0082 C 0 0 0 0 0 0 -0.4264 3.4102 1.2139 C 0 0 0 0 0 0 0.7144 2.5915 1.3205 C 0 0 0 0 0 0 1.1648 1.8473 0.2108 C 0 0 0 0 0 0 0.4741 1.9546 -1.0184 C 0 0 0 0 0 0 2.3177 1.0652 0.3369 N 0 0 0 0 0 0 2.2266 -0.2214 0.2600 C 0 0 0 0 0 0 3.4453 -0.8813 0.3828 N 0 0 0 0 0 0 4.2866 -0.3393 0.5174 H 0 0 0 0 0 0 3.5089 -2.2703 0.3293 C 0 0 0 0 0 0 2.3837 -3.0017 0.1547 C 0 0 0 0 0 0 1.1109 -2.2475 0.0289 C 0 0 0 0 0 0 1.0459 -0.9679 0.0774 N 0 0 0 0 0 0 2.4285 -4.4791 0.0916 C 0 0 0 0 0 0 1.4280 -5.1922 0.0293 O 0 0 0 0 0 0 3.8059 -5.1455 0.0693 C 0 0 0 0 0 0 4.8326 -4.3616 0.9108 C 0 0 2 0 0 0 4.4841 -4.3949 1.9452 H 0 0 0 0 0 0 4.8958 -2.8747 0.5005 C 0 0 0 0 0 0 6.2072 -5.0148 0.8718 C 0 0 0 0 0 0 6.8835 -5.1973 -0.3555 C 0 0 0 0 0 0 8.1561 -5.8011 -0.3823 C 0 0 0 0 0 0 8.7609 -6.2257 0.8149 C 0 0 0 0 0 0 8.0930 -6.0463 2.0402 C 0 0 0 0 0 0 6.8203 -5.4427 2.0698 C 0 0 0 0 0 0 9.9836 -6.8049 0.7880 F 0 0 0 0 0 0 -2.1278 2.0528 -2.5306 H 0 0 0 0 0 0 -1.9465 3.8124 -2.5284 H 0 0 0 0 0 0 -0.7146 2.8020 -3.2854 H 0 0 0 0 0 0 -1.9953 4.1286 -0.0804 H 0 0 0 0 0 0 -0.7685 3.9702 2.0715 H 0 0 0 0 0 0 1.2435 2.5307 2.2599 H 0 0 0 0 0 0 0.8219 1.3971 -1.8756 H 0 0 0 0 0 0 0.2129 -2.8551 -0.1112 H 0 0 0 0 0 0 3.7124 -6.1654 0.4435 H 0 0 0 0 0 0 4.1288 -5.2163 -0.9689 H 0 0 0 0 0 0 5.4763 -2.3067 1.2293 H 0 0 0 0 0 0 5.4102 -2.7754 -0.4564 H 0 0 0 0 0 0 6.4340 -4.8764 -1.2838 H 0 0 0 0 0 0 8.6735 -5.9414 -1.3198 H 0 0 0 0 0 0 8.5620 -6.3743 2.9561 H 0 0 0 0 0 0 6.3219 -5.3131 3.0197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04001065 > 19_S_22_18_21_20 > 9.61964 > 8.64431e-05 > 1 > 19_S_22_18_21_20 > 19_S_22_18_21_20 > ZINC04001065-2396 $$$$ ZINC04001066 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.3707 -10.8837 2.9730 C 0 0 0 0 0 0 4.0291 -10.2723 3.3184 C 0 0 0 0 0 0 2.9828 -11.0834 3.8026 C 0 0 0 0 0 0 1.7397 -10.5083 4.1285 C 0 0 0 0 0 0 1.5381 -9.1239 3.9682 C 0 0 0 0 0 0 2.5730 -8.3047 3.4721 C 0 0 0 0 0 0 3.8245 -8.8857 3.1623 C 0 0 0 0 0 0 2.3551 -6.9279 3.3537 N 0 0 0 0 0 0 2.3379 -6.3832 2.1821 C 0 0 0 0 0 0 2.1305 -5.0076 2.2030 N 0 0 0 0 0 0 2.0128 -4.5415 3.0909 H 0 0 0 0 0 0 2.0775 -4.2798 1.0181 C 0 0 0 0 0 0 2.2292 -4.9005 -0.1748 C 0 0 0 0 0 0 2.4481 -6.3686 -0.1397 C 0 0 0 0 0 0 2.4980 -7.0446 0.9486 N 0 0 0 0 0 0 2.1795 -4.1459 -1.4464 C 0 0 0 0 0 0 2.2171 -4.6733 -2.5572 O 0 0 0 0 0 0 2.1116 -2.6194 -1.3619 C 0 0 0 0 0 0 1.3021 -2.1515 -0.1362 C 0 0 1 0 0 0 0.2786 -2.5040 -0.2805 H 0 0 0 0 0 0 1.8211 -2.7868 1.1715 C 0 0 0 0 0 0 1.2519 -0.6328 -0.0423 C 0 0 0 0 0 0 0.0077 0.0352 -0.0568 C 0 0 0 0 0 0 -0.0451 1.4404 0.0315 C 0 0 0 0 0 0 1.1433 2.1864 0.1351 C 0 0 0 0 0 0 2.3862 1.5272 0.1506 C 0 0 0 0 0 0 2.4419 0.1223 0.0624 C 0 0 0 0 0 0 1.0911 3.5359 0.2205 F 0 0 0 0 0 0 6.0452 -10.8156 3.8266 H 0 0 0 0 0 0 5.2637 -11.9340 2.7006 H 0 0 0 0 0 0 5.8267 -10.3628 2.1306 H 0 0 0 0 0 0 3.1291 -12.1463 3.9293 H 0 0 0 0 0 0 0.9394 -11.1284 4.5038 H 0 0 0 0 0 0 0.5834 -8.6889 4.2244 H 0 0 0 0 0 0 4.6263 -8.2609 2.7972 H 0 0 0 0 0 0 2.5682 -6.8524 -1.1127 H 0 0 0 0 0 0 1.6646 -2.2332 -2.2784 H 0 0 0 0 0 0 3.1317 -2.2389 -1.3210 H 0 0 0 0 0 0 2.7675 -2.3259 1.4579 H 0 0 0 0 0 0 1.1206 -2.5980 1.9866 H 0 0 0 0 0 0 -0.9148 -0.5216 -0.1358 H 0 0 0 0 0 0 -0.9963 1.9518 0.0199 H 0 0 0 0 0 0 3.2950 2.1051 0.2303 H 0 0 0 0 0 0 3.4043 -0.3678 0.0767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04001066 > 19_R_22_18_21_20 > 9.61573 > 0.000115478 > 1 > 19_R_22_18_21_20 > 19_R_22_18_21_20 > ZINC04001066-2397 $$$$ ZINC04001067 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.3497 3.4096 3.4976 C 0 0 0 0 0 0 -0.2129 4.0009 2.2156 O 0 0 0 0 0 0 -0.0463 3.1706 1.1242 C 0 0 0 0 0 0 0.0966 1.7631 1.2261 C 0 0 0 0 0 0 0.2792 0.9740 0.0743 C 0 0 0 0 0 0 0.3267 1.5788 -1.1940 C 0 0 0 0 0 0 0.1864 2.9734 -1.3085 C 0 0 0 0 0 0 -0.0108 3.7700 -0.1609 C 0 0 0 0 0 0 -0.1332 5.1550 -0.3122 N 0 0 0 0 0 0 -1.3154 5.6738 -0.2772 C 0 0 0 0 0 0 -1.3270 7.0608 -0.3844 N 0 0 0 0 0 0 -0.4499 7.5536 -0.4668 H 0 0 0 0 0 0 -2.5255 7.7657 -0.3393 C 0 0 0 0 0 0 -3.7015 7.1099 -0.2043 C 0 0 0 0 0 0 -3.6330 5.6296 -0.1128 C 0 0 0 0 0 0 -2.5322 4.9739 -0.1508 N 0 0 0 0 0 0 -4.9874 7.8395 -0.1512 C 0 0 0 0 0 0 -6.0871 7.2878 -0.1302 O 0 0 0 0 0 0 -4.9321 9.3673 -0.0859 C 0 0 0 0 0 0 -3.7418 9.9296 -0.8881 C 0 0 2 0 0 0 -3.9134 9.6667 -1.9339 H 0 0 0 0 0 0 -2.4069 9.2779 -0.4688 C 0 0 0 0 0 0 -3.6762 11.4479 -0.8051 C 0 0 0 0 0 0 -3.5440 12.0957 0.4434 C 0 0 0 0 0 0 -3.4821 13.5010 0.5120 C 0 0 0 0 0 0 -3.5518 14.2680 -0.6663 C 0 0 0 0 0 0 -3.6830 13.6285 -1.9135 C 0 0 0 0 0 0 -3.7448 12.2232 -1.9830 C 0 0 0 0 0 0 -0.5203 4.1922 4.2366 H 0 0 0 0 0 0 -1.2023 2.7301 3.5342 H 0 0 0 0 0 0 0.5552 2.8743 3.7875 H 0 0 0 0 0 0 0.0741 1.2621 2.1806 H 0 0 0 0 0 0 0.3870 -0.0968 0.1657 H 0 0 0 0 0 0 0.4706 0.9763 -2.0787 H 0 0 0 0 0 0 0.2233 3.4371 -2.2830 H 0 0 0 0 0 0 -4.5932 5.1175 -0.0081 H 0 0 0 0 0 0 -5.8690 9.7735 -0.4682 H 0 0 0 0 0 0 -4.8642 9.6576 0.9620 H 0 0 0 0 0 0 -2.0971 9.6606 0.5047 H 0 0 0 0 0 0 -1.6191 9.5439 -1.1755 H 0 0 0 0 0 0 -3.4882 11.5209 1.3562 H 0 0 0 0 0 0 -3.3815 13.9915 1.4695 H 0 0 0 0 0 0 -3.5049 15.3463 -0.6136 H 0 0 0 0 0 0 -3.7367 14.2169 -2.8182 H 0 0 0 0 0 0 -3.8455 11.7477 -2.9481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04001067 > 20_S_23_19_22_21 > 11.9685 > 0.000125742 > 1 > 20_S_23_19_22_21 > 20_S_23_19_22_21 > ZINC04001067-2398 $$$$ ZINC04001068 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.3589 3.4145 -3.4624 C 0 0 0 0 0 0 0.1637 4.0095 -2.1896 O 0 0 0 0 0 0 -0.0195 3.1815 -1.0992 C 0 0 0 0 0 0 -0.1301 1.7708 -1.1975 C 0 0 0 0 0 0 -0.3323 0.9839 -0.0474 C 0 0 0 0 0 0 -0.4318 1.5941 1.2154 C 0 0 0 0 0 0 -0.3239 2.9919 1.3262 C 0 0 0 0 0 0 -0.1074 3.7866 0.1808 C 0 0 0 0 0 0 -0.0183 5.1746 0.3280 N 0 0 0 0 0 0 1.1534 5.7180 0.3240 C 0 0 0 0 0 0 1.1328 7.1054 0.4230 N 0 0 0 0 0 0 0.2433 7.5803 0.4709 H 0 0 0 0 0 0 2.3171 7.8352 0.4081 C 0 0 0 0 0 0 3.5101 7.2036 0.3123 C 0 0 0 0 0 0 3.4751 5.7218 0.2264 C 0 0 0 0 0 0 2.3876 5.0432 0.2367 N 0 0 0 0 0 0 4.7818 7.9594 0.2979 C 0 0 0 0 0 0 5.8838 7.4416 0.1204 O 0 0 0 0 0 0 4.7127 9.4666 0.5536 C 0 0 0 0 0 0 3.4221 10.0840 -0.0205 C 0 0 1 0 0 0 3.4633 9.9517 -1.1037 H 0 0 0 0 0 0 2.1609 9.3479 0.4795 C 0 0 0 0 0 0 3.3450 11.5793 0.2528 C 0 0 0 0 0 0 3.3660 12.0713 1.5770 C 0 0 0 0 0 0 3.2924 13.4561 1.8221 C 0 0 0 0 0 0 3.1969 14.3583 0.7457 C 0 0 0 0 0 0 3.1747 13.8744 -0.5761 C 0 0 0 0 0 0 3.2482 12.4896 -0.8220 C 0 0 0 0 0 0 0.5382 4.1968 -4.1996 H 0 0 0 0 0 0 1.2270 2.7540 -3.4647 H 0 0 0 0 0 0 -0.5232 2.8577 -3.7807 H 0 0 0 0 0 0 -0.0676 1.2657 -2.1480 H 0 0 0 0 0 0 -0.4151 -0.0893 -0.1360 H 0 0 0 0 0 0 -0.5909 0.9932 2.0986 H 0 0 0 0 0 0 -0.4009 3.4596 2.2964 H 0 0 0 0 0 0 4.4485 5.2294 0.1533 H 0 0 0 0 0 0 5.5873 9.9427 0.1095 H 0 0 0 0 0 0 4.7743 9.6290 1.6291 H 0 0 0 0 0 0 1.2860 9.6724 -0.0862 H 0 0 0 0 0 0 1.9720 9.6031 1.5231 H 0 0 0 0 0 0 3.4378 11.3915 2.4135 H 0 0 0 0 0 0 3.3095 13.8272 2.8367 H 0 0 0 0 0 0 3.1409 15.4209 0.9337 H 0 0 0 0 0 0 3.1016 14.5665 -1.4026 H 0 0 0 0 0 0 3.2299 12.1342 -1.8423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04001068 > 20_R_23_19_22_21 > 11.9673 > 0.000106672 > 1 > 20_R_23_19_22_21 > 20_R_23_19_22_21 > ZINC04001068-2399 $$$$ ZINC04001084 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.6505 -0.1443 7.1265 C 0 0 0 0 0 0 7.7650 0.1242 5.9277 C 0 0 0 0 0 0 7.6443 -0.8389 4.9055 C 0 0 0 0 0 0 6.8216 -0.5878 3.7902 C 0 0 0 0 0 0 6.1042 0.6219 3.6885 C 0 0 0 0 0 0 6.2424 1.5923 4.7070 C 0 0 0 0 0 0 7.0640 1.3427 5.8232 C 0 0 0 0 0 0 5.3191 0.8573 2.5551 N 0 0 0 0 0 0 4.0342 0.9245 2.6736 C 0 0 0 0 0 0 3.3701 1.1802 1.4780 N 0 0 0 0 0 0 3.9080 1.2932 0.6310 H 0 0 0 0 0 0 1.9821 1.2725 1.4429 C 0 0 0 0 0 0 1.2560 1.1165 2.5742 C 0 0 0 0 0 0 2.0146 0.8462 3.8216 C 0 0 0 0 0 0 3.2933 0.7600 3.8604 N 0 0 0 0 0 0 -0.2202 1.2136 2.5604 C 0 0 0 0 0 0 -0.9304 0.9865 3.5389 O 0 0 0 0 0 0 -0.8886 1.6556 1.2566 C 0 0 0 0 0 0 -0.1215 1.1448 0.0208 C 0 0 2 0 0 0 -0.1724 0.0543 0.0462 H 0 0 0 0 0 0 1.3723 1.5310 0.0720 C 0 0 0 0 0 0 -0.7764 1.6015 -1.2755 C 0 0 0 0 0 0 -0.9386 2.9772 -1.5550 C 0 0 0 0 0 0 -1.5441 3.3911 -2.7579 C 0 0 0 0 0 0 -1.9907 2.4350 -3.6883 C 0 0 0 0 0 0 -1.8318 1.0638 -3.4162 C 0 0 0 0 0 0 -1.2265 0.6471 -2.2141 C 0 0 0 0 0 0 -2.5716 2.8337 -4.8436 F 0 0 0 0 0 0 9.6628 0.2104 6.9324 H 0 0 0 0 0 0 8.2705 0.3653 8.0124 H 0 0 0 0 0 0 8.6951 -1.2113 7.3460 H 0 0 0 0 0 0 8.1822 -1.7732 4.9692 H 0 0 0 0 0 0 6.7382 -1.3296 3.0100 H 0 0 0 0 0 0 5.7109 2.5295 4.6347 H 0 0 0 0 0 0 7.1527 2.0923 6.5955 H 0 0 0 0 0 0 1.4112 0.7229 4.7249 H 0 0 0 0 0 0 -0.9415 2.7439 1.2576 H 0 0 0 0 0 0 -1.9148 1.2874 1.2417 H 0 0 0 0 0 0 1.9263 0.9985 -0.7028 H 0 0 0 0 0 0 1.4875 2.5958 -0.1355 H 0 0 0 0 0 0 -0.6006 3.7245 -0.8521 H 0 0 0 0 0 0 -1.6688 4.4422 -2.9722 H 0 0 0 0 0 0 -2.1767 0.3343 -4.1340 H 0 0 0 0 0 0 -1.1126 -0.4100 -2.0216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04001084 > 19_S_22_18_21_20 > 8.41936 > 8.10859e-05 > 1 > 19_S_22_18_21_20 > 19_S_22_18_21_20 > ZINC04001084-2400 $$$$ ZINC04001085 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.9387 16.0034 3.9612 C 0 0 0 0 0 0 -1.7370 14.5114 3.7983 C 0 0 0 0 0 0 -2.7914 13.7005 3.3317 C 0 0 0 0 0 0 -2.6034 12.3128 3.1824 C 0 0 0 0 0 0 -1.3558 11.7225 3.4877 C 0 0 0 0 0 0 -0.3104 12.5363 3.9705 C 0 0 0 0 0 0 -0.4967 13.9242 4.1211 C 0 0 0 0 0 0 -1.1526 10.3429 3.3775 N 0 0 0 0 0 0 -1.1330 9.7939 2.2081 C 0 0 0 0 0 0 -0.9407 8.4161 2.2349 N 0 0 0 0 0 0 -0.8343 7.9517 3.1251 H 0 0 0 0 0 0 -0.8875 7.6839 1.0529 C 0 0 0 0 0 0 -1.0241 8.3021 -0.1431 C 0 0 0 0 0 0 -1.2274 9.7726 -0.1143 C 0 0 0 0 0 0 -1.2774 10.4529 0.9713 N 0 0 0 0 0 0 -0.9737 7.5428 -1.4119 C 0 0 0 0 0 0 -0.9970 8.0668 -2.5246 O 0 0 0 0 0 0 -0.9238 6.0159 -1.3218 C 0 0 0 0 0 0 -0.1278 5.5431 -0.0890 C 0 0 1 0 0 0 0.9005 5.8838 -0.2276 H 0 0 0 0 0 0 -0.6485 6.1887 1.2129 C 0 0 0 0 0 0 -0.0952 4.0243 0.0102 C 0 0 0 0 0 0 1.1414 3.3424 0.0065 C 0 0 0 0 0 0 1.1779 1.9370 0.0998 C 0 0 0 0 0 0 -0.0194 1.2047 0.1977 C 0 0 0 0 0 0 -1.2548 1.8778 0.2025 C 0 0 0 0 0 0 -1.2943 3.2829 0.1093 C 0 0 0 0 0 0 0.0172 -0.1450 0.2880 F 0 0 0 0 0 0 -2.3084 16.2251 4.9625 H 0 0 0 0 0 0 -1.0020 16.5411 3.8126 H 0 0 0 0 0 0 -2.6607 16.3795 3.2360 H 0 0 0 0 0 0 -3.7489 14.1360 3.0874 H 0 0 0 0 0 0 -3.4177 11.6994 2.8264 H 0 0 0 0 0 0 0.6417 12.0944 4.2240 H 0 0 0 0 0 0 0.3168 14.5328 4.4872 H 0 0 0 0 0 0 -1.3355 10.2544 -1.0898 H 0 0 0 0 0 0 -0.4750 5.6215 -2.2339 H 0 0 0 0 0 0 -1.9483 5.6471 -1.2865 H 0 0 0 0 0 0 -1.6018 5.7392 1.4945 H 0 0 0 0 0 0 0.0444 5.9950 2.0334 H 0 0 0 0 0 0 2.0707 3.8887 -0.0681 H 0 0 0 0 0 0 2.1234 1.4151 0.0964 H 0 0 0 0 0 0 -2.1707 1.3103 0.2779 H 0 0 0 0 0 0 -2.2512 3.7838 0.1153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04001085 > 19_R_22_18_21_20 > 8.41936 > 8.60248e-05 > 1 > 19_R_22_18_21_20 > 19_R_22_18_21_20 > ZINC04001085-2401 $$$$ ZINC04001132 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.4806 3.3459 10.3303 C 0 0 0 0 0 0 -2.9745 2.2146 9.6291 O 0 0 0 0 0 0 -2.4325 1.9296 8.3947 C 0 0 0 0 0 0 -2.9518 0.8120 7.7125 C 0 0 0 0 0 0 -2.4594 0.4465 6.4451 C 0 0 0 0 0 0 -1.4416 1.2025 5.8311 C 0 0 0 0 0 0 -0.9041 2.3142 6.5168 C 0 0 0 0 0 0 -1.3975 2.6802 7.7842 C 0 0 0 0 0 0 -0.9492 0.8013 4.5852 N 0 0 0 0 0 0 -1.1466 1.5503 3.5507 C 0 0 0 0 0 0 -0.5959 1.0482 2.3758 N 0 0 0 0 0 0 -0.0956 0.1715 2.3987 H 0 0 0 0 0 0 -0.7357 1.7378 1.1752 C 0 0 0 0 0 0 -1.4077 2.9113 1.1331 C 0 0 0 0 0 0 -1.9729 3.4024 2.4151 C 0 0 0 0 0 0 -1.8484 2.7717 3.5248 N 0 0 0 0 0 0 -1.5653 3.6618 -0.1317 C 0 0 0 0 0 0 -2.2441 4.6823 -0.2413 O 0 0 0 0 0 0 -0.8104 3.1467 -1.3594 C 0 0 0 0 0 0 -0.7020 1.6092 -1.3661 C 0 0 2 0 0 0 -1.7228 1.2269 -1.4307 H 0 0 0 0 0 0 -0.1116 1.0737 -0.0442 C 0 0 0 0 0 0 0.0400 1.1044 -2.5646 C 0 0 0 0 0 0 -0.4373 0.2790 -3.5515 C 0 0 0 0 0 0 0.5304 -0.0147 -4.5563 C 0 0 0 0 0 0 1.7365 0.5911 -4.3234 C 0 0 0 0 0 0 1.7075 1.5371 -2.8625 S 0 0 0 0 0 0 -1.4189 3.2413 10.5576 H 0 0 0 0 0 0 -2.6416 4.2658 9.7665 H 0 0 0 0 0 0 -3.0120 3.4424 11.2769 H 0 0 0 0 0 0 -3.7370 0.2281 8.1688 H 0 0 0 0 0 0 -2.8693 -0.4162 5.9414 H 0 0 0 0 0 0 -0.1134 2.8944 6.0651 H 0 0 0 0 0 0 -0.9622 3.5413 8.2658 H 0 0 0 0 0 0 -2.5122 4.3519 2.3610 H 0 0 0 0 0 0 0.1810 3.5995 -1.3632 H 0 0 0 0 0 0 -1.3205 3.4919 -2.2591 H 0 0 0 0 0 0 -0.2244 -0.0104 0.0075 H 0 0 0 0 0 0 0.9593 1.2798 -0.0100 H 0 0 0 0 0 0 -1.4400 -0.1222 -3.5898 H 0 0 0 0 0 0 0.3093 -0.6504 -5.4020 H 0 0 0 0 0 0 2.6384 0.5429 -4.9174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC04001132 > 20_S_23_19_22_21 > 1.33482 > 0.000116061 > 1 > 20_S_23_19_22_21 > 20_S_23_19_22_21 > ZINC04001132-2402 $$$$ ZINC04001133 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -10.6871 -2.1179 -3.6172 C 0 0 0 0 0 0 -10.2505 -0.7872 -3.8502 O 0 0 0 0 0 0 -8.9111 -0.5069 -3.6898 C 0 0 0 0 0 0 -8.5069 0.8243 -3.9099 C 0 0 0 0 0 0 -7.1582 1.2027 -3.7677 C 0 0 0 0 0 0 -6.1879 0.2534 -3.3909 C 0 0 0 0 0 0 -6.5830 -1.0870 -3.1855 C 0 0 0 0 0 0 -7.9324 -1.4650 -3.3267 C 0 0 0 0 0 0 -4.8505 0.6483 -3.2855 N 0 0 0 0 0 0 -4.2725 0.6403 -2.1297 C 0 0 0 0 0 0 -2.9401 1.0399 -2.1610 N 0 0 0 0 0 0 -2.5213 1.2980 -3.0428 H 0 0 0 0 0 0 -2.1874 1.0925 -0.9918 C 0 0 0 0 0 0 -2.7408 0.7539 0.1954 C 0 0 0 0 0 0 -4.1640 0.3323 0.1717 C 0 0 0 0 0 0 -4.8633 0.2809 -0.9022 N 0 0 0 0 0 0 -1.9591 0.8051 1.4500 C 0 0 0 0 0 0 -2.3833 0.4128 2.5364 O 0 0 0 0 0 0 -0.5545 1.4091 1.3844 C 0 0 0 0 0 0 0.1389 1.1090 0.0409 C 0 0 1 0 0 0 0.2498 0.0241 -0.0149 H 0 0 0 0 0 0 -0.7378 1.5267 -1.1591 C 0 0 0 0 0 0 1.5122 1.7016 -0.0262 C 0 0 0 0 0 0 2.7009 1.0322 -0.1744 C 0 0 0 0 0 0 3.8341 1.8967 -0.2016 C 0 0 0 0 0 0 3.4959 3.2177 -0.0737 C 0 0 0 0 0 0 1.7749 3.4267 0.0838 S 0 0 0 0 0 0 -10.4859 -2.4294 -2.5913 H 0 0 0 0 0 0 -11.7641 -2.1756 -3.7737 H 0 0 0 0 0 0 -10.2157 -2.8183 -4.3078 H 0 0 0 0 0 0 -9.2416 1.5633 -4.1923 H 0 0 0 0 0 0 -6.8696 2.2280 -3.9450 H 0 0 0 0 0 0 -5.8480 -1.8288 -2.9105 H 0 0 0 0 0 0 -8.1882 -2.4978 -3.1515 H 0 0 0 0 0 0 -4.5933 0.0625 1.1403 H 0 0 0 0 0 0 0.0389 1.0161 2.2103 H 0 0 0 0 0 0 -0.6396 2.4847 1.5384 H 0 0 0 0 0 0 -0.7369 2.6137 -1.2536 H 0 0 0 0 0 0 -0.3214 1.1306 -2.0866 H 0 0 0 0 0 0 2.7987 -0.0404 -0.2631 H 0 0 0 0 0 0 4.8423 1.5230 -0.3117 H 0 0 0 0 0 0 4.1476 4.0800 -0.0604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC04001133 > 20_R_23_19_22_21 > 1.33655 > 0.000106632 > 1 > 20_R_23_19_22_21 > 20_R_23_19_22_21 > ZINC04001133-2403 $$$$ ZINC04001146 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 10.0493 0.2468 6.9235 C 0 0 0 0 0 0 8.6055 -0.2122 7.1530 C 0 0 0 0 0 0 7.7253 0.0616 5.9495 C 0 0 0 0 0 0 7.5943 -0.9051 4.9317 C 0 0 0 0 0 0 6.7780 -0.6493 3.8129 C 0 0 0 0 0 0 6.0770 0.5692 3.7028 C 0 0 0 0 0 0 6.2256 1.5434 4.7161 C 0 0 0 0 0 0 7.0409 1.2889 5.8358 C 0 0 0 0 0 0 5.2979 0.8090 2.5661 N 0 0 0 0 0 0 4.0137 0.8930 2.6811 C 0 0 0 0 0 0 3.3558 1.1512 1.4826 N 0 0 0 0 0 0 3.8972 1.2532 0.6364 H 0 0 0 0 0 0 1.9692 1.2611 1.4436 C 0 0 0 0 0 0 1.2384 1.1200 2.5738 C 0 0 0 0 0 0 1.9904 0.8462 3.8244 C 0 0 0 0 0 0 3.2678 0.7439 3.8669 N 0 0 0 0 0 0 -0.2364 1.2360 2.5558 C 0 0 0 0 0 0 -0.9518 1.0227 3.5336 O 0 0 0 0 0 0 -0.8959 1.6801 1.2482 C 0 0 0 0 0 0 -0.1324 1.1534 0.0168 C 0 0 2 0 0 0 -0.1973 0.0637 0.0474 H 0 0 0 0 0 0 1.3661 1.5207 0.0698 C 0 0 0 0 0 0 -0.7782 1.6120 -1.2834 C 0 0 0 0 0 0 -0.9220 2.9884 -1.5700 C 0 0 0 0 0 0 -1.5193 3.4040 -2.7764 C 0 0 0 0 0 0 -1.9758 2.4491 -3.7033 C 0 0 0 0 0 0 -1.8352 1.0773 -3.4240 C 0 0 0 0 0 0 -1.2382 0.6589 -2.2184 C 0 0 0 0 0 0 -2.5487 2.8496 -4.8619 F 0 0 0 0 0 0 10.0931 1.3181 6.7251 H 0 0 0 0 0 0 10.6678 0.0428 7.7975 H 0 0 0 0 0 0 10.4936 -0.2682 6.0713 H 0 0 0 0 0 0 8.1880 0.2918 8.0256 H 0 0 0 0 0 0 8.5847 -1.2793 7.3782 H 0 0 0 0 0 0 8.1212 -1.8451 5.0024 H 0 0 0 0 0 0 6.6871 -1.3941 3.0362 H 0 0 0 0 0 0 5.7075 2.4875 4.6371 H 0 0 0 0 0 0 7.1398 2.0412 6.6041 H 0 0 0 0 0 0 1.3833 0.7351 4.7268 H 0 0 0 0 0 0 -0.9348 2.7689 1.2437 H 0 0 0 0 0 0 -1.9267 1.3249 1.2326 H 0 0 0 0 0 0 1.9152 0.9773 -0.7009 H 0 0 0 0 0 0 1.4955 2.5829 -0.1425 H 0 0 0 0 0 0 -0.5762 3.7347 -0.8699 H 0 0 0 0 0 0 -1.6299 4.4555 -2.9961 H 0 0 0 0 0 0 -2.1877 0.3488 -4.1391 H 0 0 0 0 0 0 -1.1384 -0.3986 -2.0204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04001146 > 20_S_23_19_22_21 > 7.3346 > 5.88975e-05 > 1 > 20_S_23_19_22_21 > 20_S_23_19_22_21 > ZINC04001146-2404 $$$$ ZINC04004675 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 3.7864 -5.8091 -0.0781 C 0 0 0 0 0 0 4.8355 -4.7332 -0.0285 C 0 0 0 0 0 0 4.5384 -3.3958 -0.1665 C 0 0 0 0 0 0 6.0377 -2.4799 -0.0679 S 0 0 0 0 0 0 7.0405 -3.8954 0.1725 C 0 0 0 0 0 0 6.1700 -4.9639 0.1514 N 0 0 0 0 0 0 6.9704 -6.0784 0.3360 C 0 0 0 0 0 0 8.2581 -5.6128 0.4583 C 0 0 0 0 0 0 8.2883 -4.2190 0.3538 N 0 0 0 0 0 0 9.4952 -6.3790 0.6703 C 0 0 0 0 0 0 9.4514 -7.7874 0.7772 C 0 0 0 0 0 0 10.6315 -8.5302 0.9804 C 0 0 0 0 0 0 11.8710 -7.8707 1.0790 C 0 0 0 0 0 0 11.9277 -6.4684 0.9739 C 0 0 0 0 0 0 10.7463 -5.7282 0.7708 C 0 0 0 0 0 0 3.2796 -2.6588 -0.4112 C 0 0 0 0 0 0 2.3281 -3.2382 -0.9277 O 0 0 0 0 0 0 3.2589 -1.3813 0.0062 N 0 0 0 0 0 0 2.2217 -0.4121 -0.0850 C 0 0 0 0 0 0 2.5909 0.9402 0.0791 C 0 0 0 0 0 0 1.6225 1.9595 0.0130 C 0 0 0 0 0 0 0.2710 1.6416 -0.2111 C 0 0 0 0 0 0 -0.1179 0.2836 -0.3420 C 0 0 0 0 0 0 0.8565 -0.7321 -0.2882 C 0 0 0 0 0 0 -1.4363 -0.0668 -0.5274 O 0 0 0 0 0 0 -2.3691 0.9635 -0.2215 C 0 0 0 0 0 0 -1.8995 2.2837 -0.8518 C 0 0 0 0 0 0 -0.6494 2.6616 -0.2858 O 0 0 0 0 0 0 3.3762 -5.9100 -1.0836 H 0 0 0 0 0 0 4.1815 -6.7819 0.2131 H 0 0 0 0 0 0 2.9555 -5.5850 0.5917 H 0 0 0 0 0 0 6.5520 -7.0702 0.3600 H 0 0 0 0 0 0 8.5100 -8.3091 0.7038 H 0 0 0 0 0 0 10.5852 -9.6065 1.0604 H 0 0 0 0 0 0 12.7768 -8.4389 1.2346 H 0 0 0 0 0 0 12.8766 -5.9575 1.0486 H 0 0 0 0 0 0 10.8045 -4.6523 0.6916 H 0 0 0 0 0 0 4.1338 -1.0549 0.3822 H 0 0 0 0 0 0 3.6226 1.2131 0.2468 H 0 0 0 0 0 0 1.9155 2.9928 0.1262 H 0 0 0 0 0 0 0.5231 -1.7534 -0.3906 H 0 0 0 0 0 0 -3.3468 0.6817 -0.6124 H 0 0 0 0 0 0 -2.4694 1.0636 0.8602 H 0 0 0 0 0 0 -1.8019 2.1839 -1.9338 H 0 0 0 0 0 0 -2.6259 3.0745 -0.6640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04004675 > 9.30427 > 7.9172e-05 > 1 > ZINC04004675-2405 $$$$ ZINC04004675 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 4.1040 -5.4907 -1.4222 C 0 0 0 0 0 0 4.9328 -4.6526 -0.4880 C 0 0 0 0 0 0 4.4920 -3.4437 0.0203 C 0 0 0 0 0 0 5.7157 -2.7852 1.1072 S 0 0 0 0 0 0 6.7862 -4.1369 0.8227 C 0 0 0 0 0 0 6.1771 -4.9952 -0.0386 N 0 0 0 0 0 0 7.1187 -6.0276 -0.1682 C 0 0 0 0 0 0 8.2180 -5.7012 0.6193 C 0 0 0 0 0 0 9.4649 -6.4243 0.8661 C 0 0 0 0 0 0 9.4561 -7.8349 0.9265 C 0 0 0 0 0 0 10.6480 -8.5450 1.1689 C 0 0 0 0 0 0 11.8582 -7.8496 1.3489 C 0 0 0 0 0 0 11.8767 -6.4439 1.2850 C 0 0 0 0 0 0 10.6849 -5.7325 1.0448 C 0 0 0 0 0 0 3.2143 -2.7116 -0.1026 C 0 0 0 0 0 0 2.1664 -3.3492 -0.1152 O 0 0 0 0 0 0 3.2935 -1.3789 -0.2777 N 0 0 0 0 0 0 2.2309 -0.4374 -0.3688 C 0 0 0 0 0 0 2.5080 0.7961 -0.9967 C 0 0 0 0 0 0 1.5087 1.7816 -1.1059 C 0 0 0 0 0 0 0.2236 1.5522 -0.5826 C 0 0 0 0 0 0 -0.0552 0.3316 0.0833 C 0 0 0 0 0 0 0.9428 -0.6572 0.1788 C 0 0 0 0 0 0 -1.2900 0.0860 0.6390 O 0 0 0 0 0 0 -2.1079 1.2410 0.7981 C 0 0 0 0 0 0 -2.0666 2.0832 -0.4866 C 0 0 0 0 0 0 -0.7345 2.5292 -0.7190 O 0 0 0 0 0 0 3.7130 -4.8991 -2.2513 H 0 0 0 0 0 0 4.6749 -6.3121 -1.8550 H 0 0 0 0 0 0 3.2469 -5.9260 -0.9058 H 0 0 0 0 0 0 6.9279 -6.8876 -0.7990 H 0 0 0 0 0 0 8.5363 -8.3872 0.7988 H 0 0 0 0 0 0 10.6370 -9.6252 1.2184 H 0 0 0 0 0 0 12.7735 -8.3958 1.5327 H 0 0 0 0 0 0 12.8107 -5.9146 1.4155 H 0 0 0 0 0 0 10.7309 -4.6555 0.9814 H 0 0 0 0 0 0 4.2113 -0.9943 -0.4243 H 0 0 0 0 0 0 3.4821 1.0017 -1.4155 H 0 0 0 0 0 0 1.7205 2.7181 -1.6010 H 0 0 0 0 0 0 0.6924 -1.5734 0.6924 H 0 0 0 0 0 0 -3.1288 0.9242 1.0121 H 0 0 0 0 0 0 -1.7641 1.8233 1.6543 H 0 0 0 0 0 0 -2.4188 1.5044 -1.3417 H 0 0 0 0 0 0 -2.7191 2.9515 -0.3934 H 0 0 0 0 0 0 7.9899 -4.4903 1.2536 N 0 3 0 0 0 0 8.5973 -4.0204 1.9149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 45 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04004675 > 59.73 > 0.000135518 > 1 > ZINC04004675-2406 $$$$ ZINC04004936 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.0672 9.0975 0.9331 C 0 0 0 0 0 0 -6.0837 8.0466 0.5825 C 0 0 0 0 0 0 -5.7383 6.7510 0.2687 C 0 0 0 0 0 0 -7.2092 5.8558 -0.0947 S 0 0 0 0 0 0 -8.2680 7.2207 0.1935 C 0 0 0 0 0 0 -7.4319 8.2619 0.5352 N 0 0 0 0 0 0 -8.2753 9.3377 0.7554 C 0 0 0 0 0 0 -9.5523 8.8779 0.5372 C 0 0 0 0 0 0 -9.5334 7.5261 0.1811 N 0 0 0 0 0 0 -10.8221 9.6129 0.6357 C 0 0 0 0 0 0 -10.8286 10.9785 0.9994 C 0 0 0 0 0 0 -12.0404 11.6911 1.0964 C 0 0 0 0 0 0 -13.2616 11.0441 0.8301 C 0 0 0 0 0 0 -13.2683 9.6844 0.4669 C 0 0 0 0 0 0 -12.0553 8.9743 0.3706 C 0 0 0 0 0 0 -4.4415 6.0502 0.1474 C 0 0 0 0 0 0 -3.4203 6.6988 -0.0647 O 0 0 0 0 0 0 -4.4778 4.7195 0.3345 N 0 0 0 0 0 0 -3.4310 3.7586 0.2778 C 0 0 0 0 0 0 -3.8097 2.4014 0.2134 C 0 0 0 0 0 0 -2.8353 1.3856 0.1671 C 0 0 0 0 0 0 -1.4596 1.7042 0.1905 C 0 0 0 0 0 0 -1.0798 3.0651 0.2649 C 0 0 0 0 0 0 -2.0534 4.0823 0.3113 C 0 0 0 0 0 0 -0.4530 0.6035 0.1388 C 0 0 0 0 0 0 -0.7536 -0.5900 0.0782 O 0 0 0 0 0 0 0.8165 1.0476 0.1658 O 0 0 0 0 0 0 1.8786 0.1113 0.1209 C 0 0 0 0 0 0 -4.4717 9.3723 0.0618 H 0 0 0 0 0 0 -5.5314 10.0074 1.3124 H 0 0 0 0 0 0 -4.3781 8.7433 1.7004 H 0 0 0 0 0 0 -7.8897 10.3024 1.0381 H 0 0 0 0 0 0 -9.9017 11.4901 1.2067 H 0 0 0 0 0 0 -12.0323 12.7348 1.3752 H 0 0 0 0 0 0 -14.1915 11.5892 0.9039 H 0 0 0 0 0 0 -14.2029 9.1832 0.2611 H 0 0 0 0 0 0 -12.0751 7.9310 0.0904 H 0 0 0 0 0 0 -5.4016 4.3491 0.4838 H 0 0 0 0 0 0 -4.8531 2.1218 0.1931 H 0 0 0 0 0 0 -3.1500 0.3525 0.1128 H 0 0 0 0 0 0 -0.0374 3.3481 0.2895 H 0 0 0 0 0 0 -1.7113 5.1039 0.3791 H 0 0 0 0 0 0 1.8336 -0.5684 0.9728 H 0 0 0 0 0 0 1.8389 -0.4774 -0.7966 H 0 0 0 0 0 0 2.8353 0.6326 0.1505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04004936 > 1.31804 > 4.82937e-05 > 1 > ZINC04004936-2407 $$$$ ZINC04004936 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -5.1894 8.7226 1.9542 C 0 0 0 0 0 0 -6.1321 7.9180 1.1022 C 0 0 0 0 0 0 -5.7544 6.7439 0.4752 C 0 0 0 0 0 0 -7.1120 6.1188 -0.4622 S 0 0 0 0 0 0 -8.1462 7.4350 0.0397 C 0 0 0 0 0 0 -7.4311 8.2601 0.8503 N 0 0 0 0 0 0 -8.3563 9.2673 1.1647 C 0 0 0 0 0 0 -9.5521 8.9605 0.5236 C 0 0 0 0 0 0 -10.8295 9.6720 0.4929 C 0 0 0 0 0 0 -10.8451 11.0837 0.5056 C 0 0 0 0 0 0 -12.0673 11.7829 0.4709 C 0 0 0 0 0 0 -13.2829 11.0752 0.4270 C 0 0 0 0 0 0 -13.2764 9.6679 0.4194 C 0 0 0 0 0 0 -12.0546 8.9675 0.4520 C 0 0 0 0 0 0 -4.4650 6.0279 0.3820 C 0 0 0 0 0 0 -3.4315 6.6821 0.2844 O 0 0 0 0 0 0 -4.5100 4.6868 0.4923 N 0 0 0 0 0 0 -3.4441 3.7507 0.3954 C 0 0 0 0 0 0 -3.6613 2.4658 0.9354 C 0 0 0 0 0 0 -2.6606 1.4782 0.8573 C 0 0 0 0 0 0 -1.4243 1.7507 0.2311 C 0 0 0 0 0 0 -1.2119 3.0358 -0.3209 C 0 0 0 0 0 0 -2.2116 4.0254 -0.2446 C 0 0 0 0 0 0 -0.3856 0.6798 0.1693 C 0 0 0 0 0 0 -0.5502 -0.4494 0.6327 O 0 0 0 0 0 0 0.7436 1.0747 -0.4442 O 0 0 0 0 0 0 1.8189 0.1601 -0.5715 C 0 0 0 0 0 0 -4.4178 9.1986 1.3467 H 0 0 0 0 0 0 -5.7026 9.5108 2.5049 H 0 0 0 0 0 0 -4.6798 8.0970 2.6886 H 0 0 0 0 0 0 -8.0879 10.0978 1.8066 H 0 0 0 0 0 0 -9.9228 11.6458 0.5312 H 0 0 0 0 0 0 -12.0755 12.8643 0.4768 H 0 0 0 0 0 0 -14.2211 11.6128 0.4027 H 0 0 0 0 0 0 -14.2134 9.1286 0.3944 H 0 0 0 0 0 0 -12.0791 7.8881 0.4650 H 0 0 0 0 0 0 -5.3993 4.2825 0.7312 H 0 0 0 0 0 0 -4.5918 2.2176 1.4247 H 0 0 0 0 0 0 -2.8439 0.5014 1.2845 H 0 0 0 0 0 0 -0.2795 3.2781 -0.8111 H 0 0 0 0 0 0 -2.0039 4.9863 -0.6918 H 0 0 0 0 0 0 2.1679 -0.1684 0.4085 H 0 0 0 0 0 0 1.5172 -0.7173 -1.1451 H 0 0 0 0 0 0 2.6525 0.6351 -1.0884 H 0 0 0 0 0 0 -9.4026 7.7874 -0.1987 N 0 3 0 0 0 0 -10.0924 7.3396 -0.7910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 45 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04004936 > 51.4912 > 7.98339e-05 > 1 > ZINC04004936-2408 $$$$ ZINC04004981 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 6.4141 -4.8626 4.6765 C 0 0 0 0 0 0 7.1257 -3.5818 4.3388 C 0 0 0 0 0 0 6.5840 -2.6243 3.5107 C 0 0 0 0 0 0 7.7356 -1.3024 3.3607 S 0 0 0 0 0 0 8.9193 -2.0389 4.4205 C 0 0 0 0 0 0 8.3633 -3.2400 4.8056 N 0 0 0 0 0 0 9.3069 -3.8183 5.6375 C 0 0 0 0 0 0 10.3583 -2.9348 5.7014 C 0 0 0 0 0 0 10.0972 -1.8037 4.9224 N 0 0 0 0 0 0 11.6188 -3.0604 6.4482 C 0 0 0 0 0 0 11.8688 -4.2061 7.2367 C 0 0 0 0 0 0 13.0737 -4.3353 7.9558 C 0 0 0 0 0 0 14.0439 -3.3176 7.8937 C 0 0 0 0 0 0 13.8069 -2.1717 7.1117 C 0 0 0 0 0 0 12.6012 -2.0451 6.3938 C 0 0 0 0 0 0 5.3204 -2.5439 2.7468 C 0 0 0 0 0 0 4.7192 -3.5747 2.4564 O 0 0 0 0 0 0 4.8734 -1.3037 2.4849 N 0 0 0 0 0 0 3.7144 -0.8872 1.7731 C 0 0 0 0 0 0 3.3186 0.4682 1.9291 C 0 0 0 0 0 0 2.1903 0.9823 1.2508 C 0 0 0 0 0 0 1.4783 0.1123 0.4127 C 0 0 0 0 0 0 1.8581 -1.2021 0.2456 C 0 0 0 0 0 0 2.9742 -1.7389 0.9074 C 0 0 0 0 0 0 1.0082 -1.8133 -0.6184 O 0 0 0 0 0 0 0.0691 -0.8373 -0.9895 C 0 0 0 0 0 0 0.3776 0.3684 -0.3378 O 0 0 0 0 0 0 6.3544 -5.5183 3.8071 H 0 0 0 0 0 0 6.9173 -5.4153 5.4692 H 0 0 0 0 0 0 5.3941 -4.6737 5.0127 H 0 0 0 0 0 0 9.1394 -4.7809 6.0898 H 0 0 0 0 0 0 11.1362 -4.9959 7.2955 H 0 0 0 0 0 0 13.2533 -5.2161 8.5549 H 0 0 0 0 0 0 14.9685 -3.4154 8.4443 H 0 0 0 0 0 0 14.5485 -1.3879 7.0604 H 0 0 0 0 0 0 12.4326 -1.1603 5.7972 H 0 0 0 0 0 0 5.4398 -0.5677 2.8733 H 0 0 0 0 0 0 3.8755 1.1289 2.5774 H 0 0 0 0 0 0 1.8828 2.0106 1.3693 H 0 0 0 0 0 0 3.2381 -2.7711 0.7346 H 0 0 0 0 0 0 -0.9307 -1.1642 -0.7011 H 0 0 0 0 0 0 0.1026 -0.6895 -2.0696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04004981 > 14.0931 > 0.000112059 > 1 > ZINC04004981-2409 $$$$ ZINC04004981 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 7.1715 -4.9874 3.2093 C 0 0 0 0 0 0 7.4008 -3.6358 3.8278 C 0 0 0 0 0 0 6.5275 -2.5770 3.6531 C 0 0 0 0 0 0 7.1092 -1.1828 4.5640 S 0 0 0 0 0 0 8.5149 -2.0563 5.1251 C 0 0 0 0 0 0 8.4656 -3.3196 4.6240 N 0 0 0 0 0 0 9.6224 -3.9111 5.1545 C 0 0 0 0 0 0 10.2746 -2.9530 5.9238 C 0 0 0 0 0 0 11.5050 -3.0349 6.7101 C 0 0 0 0 0 0 11.8293 -4.2346 7.3799 C 0 0 0 0 0 0 13.0079 -4.3269 8.1455 C 0 0 0 0 0 0 13.8726 -3.2210 8.2436 C 0 0 0 0 0 0 13.5594 -2.0230 7.5749 C 0 0 0 0 0 0 12.3799 -1.9288 6.8106 C 0 0 0 0 0 0 5.2254 -2.4558 2.9650 C 0 0 0 0 0 0 4.4370 -3.3939 3.0224 O 0 0 0 0 0 0 5.0233 -1.3377 2.2423 N 0 0 0 0 0 0 3.8542 -0.9440 1.5334 C 0 0 0 0 0 0 4.0149 0.0234 0.5051 C 0 0 0 0 0 0 2.9055 0.4915 -0.2349 C 0 0 0 0 0 0 1.6407 -0.0226 0.0850 C 0 0 0 0 0 0 1.4713 -0.9523 1.0878 C 0 0 0 0 0 0 2.5548 -1.4355 1.8383 C 0 0 0 0 0 0 0.1566 -1.2708 1.1943 O 0 0 0 0 0 0 -0.5038 -0.5153 0.2104 C 0 0 0 0 0 0 0.4398 0.2705 -0.4727 O 0 0 0 0 0 0 6.9467 -4.9082 2.1447 H 0 0 0 0 0 0 8.0407 -5.6378 3.3064 H 0 0 0 0 0 0 6.3287 -5.4977 3.6786 H 0 0 0 0 0 0 9.8760 -4.9425 4.9407 H 0 0 0 0 0 0 11.1750 -5.0926 7.3237 H 0 0 0 0 0 0 13.2514 -5.2462 8.6603 H 0 0 0 0 0 0 14.7787 -3.2934 8.8299 H 0 0 0 0 0 0 14.2314 -1.1788 7.6465 H 0 0 0 0 0 0 12.1736 -1.0044 6.2921 H 0 0 0 0 0 0 5.8098 -0.7201 2.1336 H 0 0 0 0 0 0 4.9918 0.4148 0.2623 H 0 0 0 0 0 0 3.0193 1.2217 -1.0227 H 0 0 0 0 0 0 2.3668 -2.1558 2.6203 H 0 0 0 0 0 0 -1.2483 0.1294 0.6796 H 0 0 0 0 0 0 -1.0013 -1.1845 -0.4931 H 0 0 0 0 0 0 9.5517 -1.7709 5.9017 N 0 3 0 0 0 0 9.7638 -0.9130 6.3979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 42 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC04004981 > 64.79 > 0.000107307 > 1 > ZINC04004981-2410 $$$$ ZINC04005336 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 3.3124 6.3800 2.1787 C 0 0 0 0 0 0 2.0090 6.7954 2.6943 N 0 0 0 0 0 0 1.9239 7.8512 3.5422 C 0 0 0 0 0 0 2.9000 8.5059 3.9066 O 0 0 0 0 0 0 0.5379 8.1715 4.0351 C 0 0 0 0 0 0 0.3547 9.2136 4.9723 C 0 0 0 0 0 0 -0.9255 9.5077 5.4714 C 0 0 0 0 0 0 -2.0281 8.7521 5.0414 C 0 0 0 0 0 0 -1.8544 7.7137 4.1067 C 0 0 0 0 0 0 -0.5734 7.4129 3.5693 C 0 0 0 0 0 0 -0.2889 6.3267 2.5724 C 0 0 0 0 0 0 0.9351 6.0693 2.2188 N 0 0 0 0 0 0 -1.3922 5.5225 1.9346 C 0 0 0 0 0 0 -2.5727 5.8632 1.9374 O 0 0 0 0 0 0 -0.9675 4.4102 1.3052 N 0 0 0 0 0 0 -1.6773 3.5478 0.5271 C 0 0 0 0 0 0 -1.3331 2.9352 -0.6572 C 0 0 0 0 0 0 -2.3328 2.0602 -1.0823 N 0 0 0 0 0 0 -3.2429 2.1585 -0.1561 C 0 0 0 0 0 0 -2.9290 3.0302 0.8712 N 0 0 0 0 0 0 -3.8335 3.1368 1.8908 C 0 0 0 0 0 0 -4.9616 2.3715 1.7550 C 0 0 0 0 0 0 -4.8183 1.4850 0.2529 S 0 0 0 0 0 0 -0.1121 3.0943 -1.4572 C 0 0 0 0 0 0 0.5466 4.3424 -1.5262 C 0 0 0 0 0 0 1.7286 4.4881 -2.2788 C 0 0 0 0 0 0 2.2623 3.3847 -2.9714 C 0 0 0 0 0 0 1.6102 2.1382 -2.9138 C 0 0 0 0 0 0 0.4280 1.9955 -2.1608 C 0 0 0 0 0 0 3.2396 5.5154 1.5173 H 0 0 0 0 0 0 3.7764 7.1914 1.6157 H 0 0 0 0 0 0 3.9817 6.1156 2.9990 H 0 0 0 0 0 0 1.2039 9.7884 5.3166 H 0 0 0 0 0 0 -1.0585 10.3052 6.1888 H 0 0 0 0 0 0 -3.0134 8.9672 5.4300 H 0 0 0 0 0 0 -2.7390 7.1642 3.8299 H 0 0 0 0 0 0 0.0389 4.3126 1.2693 H 0 0 0 0 0 0 -3.6184 3.8110 2.7055 H 0 0 0 0 0 0 -5.8303 2.2737 2.3913 H 0 0 0 0 0 0 0.1358 5.2001 -1.0145 H 0 0 0 0 0 0 2.2208 5.4484 -2.3312 H 0 0 0 0 0 0 3.1665 3.4953 -3.5526 H 0 0 0 0 0 0 2.0131 1.2907 -3.4491 H 0 0 0 0 0 0 -0.0695 1.0369 -2.1209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC04005336 > 67.2689 > 0.000180413 > 1 > ZINC04005336-2411 $$$$ ZINC04005336 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 3.3614 5.8927 2.8212 C 0 0 0 0 0 0 2.0533 6.4818 3.1060 N 0 0 0 0 0 0 1.9732 7.5865 3.8899 C 0 0 0 0 0 0 2.9538 8.1238 4.4003 O 0 0 0 0 0 0 0.5855 8.1338 4.0902 C 0 0 0 0 0 0 0.4083 9.3164 4.8438 C 0 0 0 0 0 0 -0.8724 9.8655 5.0199 C 0 0 0 0 0 0 -1.9824 9.2371 4.4339 C 0 0 0 0 0 0 -1.8152 8.0573 3.6838 C 0 0 0 0 0 0 -0.5321 7.4698 3.5082 C 0 0 0 0 0 0 -0.2495 6.2147 2.7303 C 0 0 0 0 0 0 0.9749 5.8129 2.5603 N 0 0 0 0 0 0 -1.3510 5.3694 2.1354 C 0 0 0 0 0 0 -2.5477 5.5514 2.3432 O 0 0 0 0 0 0 -0.9124 4.3612 1.3558 N 0 0 0 0 0 0 -1.6276 3.4913 0.5956 C 0 0 0 0 0 0 -1.3320 2.9749 -0.6640 C 0 0 0 0 0 0 -3.1541 2.0799 -0.0230 C 0 0 0 0 0 0 -2.8249 2.8781 1.0305 N 0 0 0 0 0 0 -3.6854 2.8317 2.0917 C 0 0 0 0 0 0 -4.7661 1.9947 1.9273 C 0 0 0 0 0 0 -4.6488 1.2403 0.3435 S 0 0 0 0 0 0 -0.2183 3.2435 -1.5733 C 0 0 0 0 0 0 0.2183 4.5703 -1.7798 C 0 0 0 0 0 0 1.2897 4.8391 -2.6532 C 0 0 0 0 0 0 1.9324 3.7824 -3.3250 C 0 0 0 0 0 0 1.5038 2.4569 -3.1232 C 0 0 0 0 0 0 0.4312 2.1871 -2.2510 C 0 0 0 0 0 0 3.2935 5.0287 2.1592 H 0 0 0 0 0 0 4.0157 6.6249 2.3445 H 0 0 0 0 0 0 3.8431 5.5683 3.7452 H 0 0 0 0 0 0 1.2625 9.8122 5.2858 H 0 0 0 0 0 0 -0.9998 10.7722 5.5953 H 0 0 0 0 0 0 -2.9677 9.6643 4.5573 H 0 0 0 0 0 0 -2.7103 7.6427 3.2528 H 0 0 0 0 0 0 0.0913 4.3644 1.2176 H 0 0 0 0 0 0 -3.4881 3.4565 2.9575 H 0 0 0 0 0 0 -5.5979 1.7833 2.5899 H 0 0 0 0 0 0 -0.2709 5.3946 -1.2797 H 0 0 0 0 0 0 1.6190 5.8567 -2.8130 H 0 0 0 0 0 0 2.7557 3.9890 -3.9954 H 0 0 0 0 0 0 2.0047 1.6480 -3.6373 H 0 0 0 0 0 0 0.1307 1.1606 -2.0985 H 0 0 0 0 0 0 -2.3227 2.0912 -1.0538 N 0 3 0 0 0 0 -2.3926 1.5942 -1.9326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 19 1 0 0 0 16 17 2 0 0 0 17 23 1 0 0 0 17 44 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 44 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC04005336 > 81.8654 > 7.09282e-05 > 1 > ZINC04005336-2412 $$$$ ZINC04031736 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.3687 -9.9848 1.0012 C 0 0 0 0 0 0 0.1603 -9.9606 0.9274 C 0 0 0 0 0 0 0.5893 -8.6459 0.6194 O 0 0 0 0 0 0 1.9061 -8.3857 0.5079 C 0 0 0 0 0 0 2.7805 -9.2389 0.6538 O 0 0 0 0 0 0 2.1990 -6.9836 0.1919 C 0 0 0 0 0 0 3.4008 -6.3739 -0.1218 C 0 0 0 0 0 0 3.2641 -4.9884 -0.3051 N 0 0 0 0 0 0 2.0116 -4.5644 -0.1620 C 0 0 0 0 0 0 0.8719 -5.8382 0.2340 S 0 0 0 0 0 0 1.7495 -3.1905 -0.3308 N 0 0 0 0 0 0 0.5758 -2.5543 -0.2176 C 0 0 0 0 0 0 -0.5072 -3.1052 -0.0323 O 0 0 0 0 0 0 0.6442 -1.0681 -0.4321 C 0 0 0 0 0 0 -0.4368 -0.3997 -1.0499 C 0 0 0 0 0 0 -0.3979 0.9954 -1.2461 C 0 0 0 0 0 0 0.7180 1.7363 -0.8160 C 0 0 0 0 0 0 1.7925 1.0831 -0.1845 C 0 0 0 0 0 0 1.7563 -0.3124 0.0125 C 0 0 0 0 0 0 0.7562 3.0757 -1.0038 F 0 0 0 0 0 0 4.7416 -6.9462 -0.2863 C 0 0 0 0 0 0 5.8401 -6.3737 0.3910 C 0 0 0 0 0 0 7.1345 -6.9073 0.2337 C 0 0 0 0 0 0 7.3402 -8.0177 -0.6072 C 0 0 0 0 0 0 6.2515 -8.5907 -1.2919 C 0 0 0 0 0 0 4.9584 -8.0542 -1.1339 C 0 0 0 0 0 0 -1.7342 -9.3058 1.7719 H 0 0 0 0 0 0 -1.8115 -9.6843 0.0513 H 0 0 0 0 0 0 -1.7301 -10.9855 1.2376 H 0 0 0 0 0 0 0.5121 -10.6541 0.1620 H 0 0 0 0 0 0 0.5888 -10.2766 1.8797 H 0 0 0 0 0 0 2.5472 -2.6230 -0.5593 H 0 0 0 0 0 0 -1.3020 -0.9611 -1.3755 H 0 0 0 0 0 0 -1.2248 1.5012 -1.7226 H 0 0 0 0 0 0 2.6406 1.6603 0.1536 H 0 0 0 0 0 0 2.5835 -0.7877 0.5196 H 0 0 0 0 0 0 5.6856 -5.5201 1.0349 H 0 0 0 0 0 0 7.9686 -6.4645 0.7584 H 0 0 0 0 0 0 8.3320 -8.4293 -0.7275 H 0 0 0 0 0 0 6.4064 -9.4429 -1.9376 H 0 0 0 0 0 0 4.1282 -8.4989 -1.6626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC04031736 > -10.263 > 9.61002e-05 > 1 > ZINC04031736-2413 $$$$ ZINC04032557 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.3630 1.6098 -3.1887 C 0 0 0 0 0 0 2.0976 2.7928 -2.4480 O 0 0 0 0 0 0 0.9772 2.8257 -1.6459 C 0 0 0 0 0 0 0.0783 1.7394 -1.4891 C 0 0 0 0 0 0 -1.0428 1.8574 -0.6428 C 0 0 0 0 0 0 -1.2791 3.0594 0.0513 C 0 0 0 0 0 0 -0.3982 4.1455 -0.1079 C 0 0 0 0 0 0 0.7274 4.0234 -0.9441 C 0 0 0 0 0 0 -0.6267 5.3424 0.5951 N 0 0 0 0 0 0 -0.0811 5.8226 1.7783 C 0 0 0 0 0 0 -0.6772 7.0445 1.9798 C 0 0 0 0 0 0 -1.5639 7.3017 0.9349 N 0 0 0 0 0 0 -1.4949 6.2515 0.1276 C 0 0 0 0 0 0 -2.4061 6.0643 -1.3676 S 0 0 0 0 0 0 -3.4660 7.5453 -1.2301 C 0 0 0 0 0 0 -4.4373 7.7386 -2.3937 C 0 0 0 0 0 0 -5.4062 8.4806 -2.2507 O 0 0 0 0 0 0 -4.1513 7.0730 -3.5234 N 0 0 0 0 0 0 -4.8509 7.0584 -4.7485 C 0 0 0 0 0 0 -4.3564 6.2766 -5.7147 N 0 0 0 0 0 0 -5.1572 6.3798 -6.8497 C 0 0 0 0 0 0 -4.9647 5.7095 -8.0769 C 0 0 0 0 0 0 -5.8473 5.8952 -9.1595 C 0 0 0 0 0 0 -6.9483 6.7631 -9.0302 C 0 0 0 0 0 0 -7.1671 7.4461 -7.8187 C 0 0 0 0 0 0 -6.2796 7.2539 -6.7438 C 0 0 0 0 0 0 -6.3187 7.9750 -5.1379 S 0 0 0 0 0 0 1.5529 1.3831 -3.8832 H 0 0 0 0 0 0 3.2702 1.7498 -3.7766 H 0 0 0 0 0 0 2.5262 0.7550 -2.5309 H 0 0 0 0 0 0 0.2278 0.8025 -2.0063 H 0 0 0 0 0 0 -1.7232 1.0265 -0.5252 H 0 0 0 0 0 0 -2.1342 3.1619 0.7025 H 0 0 0 0 0 0 1.3980 4.8627 -1.0471 H 0 0 0 0 0 0 0.6540 5.2884 2.3651 H 0 0 0 0 0 0 -0.5390 7.7531 2.7842 H 0 0 0 0 0 0 -4.0371 7.4873 -0.3027 H 0 0 0 0 0 0 -2.8368 8.4331 -1.1604 H 0 0 0 0 0 0 -3.3298 6.4898 -3.4762 H 0 0 0 0 0 0 -4.1203 5.0455 -8.1750 H 0 0 0 0 0 0 -5.6788 5.3713 -10.0901 H 0 0 0 0 0 0 -7.6252 6.9051 -9.8625 H 0 0 0 0 0 0 -8.0076 8.1156 -7.7061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC04032557 > -30.6688 > 7.2831e-05 > 1 > ZINC04032557-2414 $$$$ ZINC04032557 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.1441 1.7714 -4.2059 C 0 0 0 0 0 0 0.3219 2.6623 -3.1129 O 0 0 0 0 0 0 -0.7897 3.2889 -2.5973 C 0 0 0 0 0 0 -2.1111 3.0863 -3.0657 C 0 0 0 0 0 0 -3.1873 3.7757 -2.4761 C 0 0 0 0 0 0 -2.9569 4.6806 -1.4237 C 0 0 0 0 0 0 -1.6440 4.8978 -0.9533 C 0 0 0 0 0 0 -0.5714 4.1890 -1.5360 C 0 0 0 0 0 0 -1.4212 5.8229 0.0949 N 0 0 0 0 0 0 -2.1273 5.8383 1.2763 C 0 0 0 0 0 0 -1.6531 6.8863 2.0256 C 0 0 0 0 0 0 -0.5367 6.8397 0.1153 C 0 0 0 0 0 0 0.6204 7.3063 -1.1405 S 0 0 0 0 0 0 -0.2504 8.4816 -2.2241 C 0 0 0 0 0 0 -1.6463 7.9887 -2.5899 C 0 0 0 0 0 0 -2.5318 8.0712 -1.7391 O 0 0 0 0 0 0 -1.7807 7.4005 -3.7865 N 0 0 0 0 0 0 -2.9347 6.8059 -4.3383 C 0 0 0 0 0 0 -2.7511 6.0325 -5.4103 N 0 0 0 0 0 0 -3.9737 5.4972 -5.8110 C 0 0 0 0 0 0 -4.1918 4.6151 -6.8896 C 0 0 0 0 0 0 -5.4809 4.1330 -7.1913 C 0 0 0 0 0 0 -6.5817 4.5285 -6.4080 C 0 0 0 0 0 0 -6.3969 5.4077 -5.3245 C 0 0 0 0 0 0 -5.1052 5.8826 -5.0304 C 0 0 0 0 0 0 -4.5969 6.9754 -3.7458 S 0 0 0 0 0 0 -0.2828 2.2808 -5.0711 H 0 0 0 0 0 0 1.1125 1.3706 -4.5054 H 0 0 0 0 0 0 -0.4909 0.9272 -3.9338 H 0 0 0 0 0 0 -2.3264 2.4086 -3.8790 H 0 0 0 0 0 0 -4.1910 3.6197 -2.8473 H 0 0 0 0 0 0 -3.7928 5.2238 -1.0051 H 0 0 0 0 0 0 0.4403 4.3313 -1.1843 H 0 0 0 0 0 0 -2.9049 5.1143 1.4887 H 0 0 0 0 0 0 -1.9399 7.2427 3.0078 H 0 0 0 0 0 0 -0.3441 9.4387 -1.7098 H 0 0 0 0 0 0 0.3462 8.6628 -3.1191 H 0 0 0 0 0 0 -0.9559 7.3174 -4.3608 H 0 0 0 0 0 0 -3.3507 4.3142 -7.4953 H 0 0 0 0 0 0 -5.6262 3.4621 -8.0273 H 0 0 0 0 0 0 -7.5717 4.1605 -6.6469 H 0 0 0 0 0 0 -7.2399 5.7214 -4.7256 H 0 0 0 0 0 0 -0.6702 7.4786 1.2792 N 0 3 0 0 0 0 -0.1239 8.2879 1.5497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 43 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC04032557 > 4.37693 > 9.34266e-05 > 1 > ZINC04032557-2415 $$$$ ZINC04032978 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.3162 4.0463 -0.7193 C 0 0 0 0 0 0 1.7896 2.7061 -0.2869 C 0 0 0 0 0 0 0.4847 2.5096 0.1064 C 0 0 0 0 0 0 0.2851 0.8180 0.5478 S 0 0 0 0 0 0 1.9445 0.3913 0.1849 C 0 0 0 0 0 0 2.5362 1.5631 -0.2357 N 0 0 0 0 0 0 3.8480 1.2190 -0.5147 C 0 0 0 0 0 0 3.9590 -0.1254 -0.2498 C 0 0 0 0 0 0 2.7376 -0.6409 0.1938 N 0 0 0 0 0 0 5.1398 -0.9922 -0.3794 C 0 0 0 0 0 0 6.3675 -0.4606 -0.8345 C 0 0 0 0 0 0 7.5043 -1.2834 -0.9619 C 0 0 0 0 0 0 7.4252 -2.6500 -0.6347 C 0 0 0 0 0 0 6.2082 -3.1913 -0.1802 C 0 0 0 0 0 0 5.0731 -2.3664 -0.0537 C 0 0 0 0 0 0 -0.6747 3.4149 0.2568 C 0 0 0 0 0 0 -0.4887 4.6194 0.4108 O 0 0 0 0 0 0 -1.8838 2.8405 0.1361 N 0 0 0 0 0 0 -3.1792 3.4179 0.2340 C 0 0 0 0 0 0 -3.4378 4.6865 0.8057 C 0 0 0 0 0 0 -4.7540 5.1819 0.8803 C 0 0 0 0 0 0 -5.8401 4.4164 0.3910 C 0 0 0 0 0 0 -5.5779 3.1508 -0.1667 C 0 0 0 0 0 0 -4.2636 2.6528 -0.2428 C 0 0 0 0 0 0 -7.1555 4.8231 0.4240 O 0 0 0 0 0 0 -7.4472 6.1011 0.9704 C 0 0 0 0 0 0 2.3744 4.7349 0.1244 H 0 0 0 0 0 0 3.3132 3.9753 -1.1531 H 0 0 0 0 0 0 1.6703 4.5039 -1.4694 H 0 0 0 0 0 0 4.5561 1.9505 -0.8652 H 0 0 0 0 0 0 6.4459 0.5848 -1.0895 H 0 0 0 0 0 0 8.4372 -0.8652 -1.3108 H 0 0 0 0 0 0 8.2961 -3.2821 -0.7317 H 0 0 0 0 0 0 6.1424 -4.2395 0.0726 H 0 0 0 0 0 0 4.1454 -2.7951 0.2967 H 0 0 0 0 0 0 -1.8573 1.8572 -0.0776 H 0 0 0 0 0 0 -2.6439 5.3007 1.2029 H 0 0 0 0 0 0 -4.9015 6.1552 1.3220 H 0 0 0 0 0 0 -6.3988 2.5565 -0.5404 H 0 0 0 0 0 0 -4.1013 1.6776 -0.6778 H 0 0 0 0 0 0 -7.1540 6.1624 2.0193 H 0 0 0 0 0 0 -6.9547 6.8965 0.4095 H 0 0 0 0 0 0 -8.5214 6.2780 0.9181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04032978 > 0.652851 > 9.07342e-05 > 1 > ZINC04032978-2416 $$$$ ZINC04032978 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.2986 3.9576 0.8361 C 0 0 0 0 0 0 1.7965 2.6774 0.2272 C 0 0 0 0 0 0 0.4707 2.4847 -0.1184 C 0 0 0 0 0 0 0.2810 0.8856 -0.8393 S 0 0 0 0 0 0 1.9767 0.5197 -0.6279 C 0 0 0 0 0 0 2.5817 1.5954 -0.0567 N 0 0 0 0 0 0 3.9200 1.1848 0.0415 C 0 0 0 0 0 0 4.0072 -0.1053 -0.4714 C 0 0 0 0 0 0 5.1569 -0.9956 -0.6278 C 0 0 0 0 0 0 6.4220 -0.4559 -0.9464 C 0 0 0 0 0 0 7.5374 -1.3011 -1.1056 C 0 0 0 0 0 0 7.3963 -2.6919 -0.9437 C 0 0 0 0 0 0 6.1398 -3.2375 -0.6210 C 0 0 0 0 0 0 5.0231 -2.3934 -0.4636 C 0 0 0 0 0 0 -0.7129 3.3690 -0.0818 C 0 0 0 0 0 0 -0.5733 4.5550 -0.3638 O 0 0 0 0 0 0 -1.8659 2.8179 0.3422 N 0 0 0 0 0 0 -3.1541 3.4129 0.4352 C 0 0 0 0 0 0 -3.5419 4.5676 -0.2860 C 0 0 0 0 0 0 -4.8455 5.0851 -0.1582 C 0 0 0 0 0 0 -5.7903 4.4539 0.6863 C 0 0 0 0 0 0 -5.4025 3.2990 1.3910 C 0 0 0 0 0 0 -4.1007 2.7791 1.2668 C 0 0 0 0 0 0 -7.0831 4.8896 0.8701 O 0 0 0 0 0 0 -7.4967 6.0701 0.1967 C 0 0 0 0 0 0 1.6816 4.2689 1.6803 H 0 0 0 0 0 0 3.3211 3.8663 1.2023 H 0 0 0 0 0 0 2.2841 4.7719 0.1098 H 0 0 0 0 0 0 4.6787 1.8342 0.4618 H 0 0 0 0 0 0 6.5499 0.6083 -1.0826 H 0 0 0 0 0 0 8.5042 -0.8848 -1.3533 H 0 0 0 0 0 0 8.2538 -3.3401 -1.0638 H 0 0 0 0 0 0 6.0384 -4.3061 -0.4892 H 0 0 0 0 0 0 4.0752 -2.8364 -0.1968 H 0 0 0 0 0 0 -1.8136 1.8783 0.6971 H 0 0 0 0 0 0 -2.8619 5.0783 -0.9515 H 0 0 0 0 0 0 -5.0971 5.9699 -0.7230 H 0 0 0 0 0 0 -6.1184 2.8101 2.0361 H 0 0 0 0 0 0 -3.8454 1.8924 1.8279 H 0 0 0 0 0 0 -6.8946 6.9303 0.4925 H 0 0 0 0 0 0 -7.4482 5.9492 -0.8863 H 0 0 0 0 0 0 -8.5324 6.2886 0.4571 H 0 0 0 0 0 0 2.7564 -0.5177 -0.9025 N 0 3 0 0 0 0 2.5208 -1.3954 -1.3511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 43 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC04032978 > 51.3187 > 9.94189e-05 > 1 > ZINC04032978-2417 $$$$ ZINC04033085 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 8.8076 3.2309 -0.4770 C 0 0 0 0 0 0 7.3055 3.0330 -0.3630 C 0 0 0 0 0 0 6.7619 1.7525 -0.5918 C 0 0 0 0 0 0 5.3743 1.5407 -0.4942 C 0 0 0 0 0 0 4.5088 2.6075 -0.1784 C 0 0 0 0 0 0 5.0540 3.8877 0.0577 C 0 0 0 0 0 0 6.4500 4.1085 -0.0201 C 0 0 0 0 0 0 7.0260 5.3915 0.1820 N 0 0 0 0 0 0 6.6034 6.3864 0.9802 C 0 0 0 0 0 0 5.6143 6.3353 1.7072 O 0 0 0 0 0 0 7.4892 7.5987 0.9573 C 0 0 0 0 0 0 8.8745 7.4433 1.2025 C 0 0 0 0 0 0 9.7338 8.5589 1.2089 C 0 0 0 0 0 0 9.2145 9.8445 0.9728 C 0 0 0 0 0 0 7.8379 10.0106 0.7316 C 0 0 0 0 0 0 6.9705 8.8995 0.7231 C 0 0 0 0 0 0 5.2990 9.1841 0.3786 Cl 0 0 0 0 0 0 3.0633 2.3791 -0.0911 C 0 0 0 0 0 0 2.3857 1.2035 0.1045 C 0 0 0 0 0 0 1.0390 1.5153 0.1085 N 0 0 0 0 0 0 -0.0814 0.7570 0.2666 C 0 0 0 0 0 0 -1.3022 1.3888 0.2148 C 0 0 0 0 0 0 -1.3257 2.7861 0.0008 C 0 0 0 0 0 0 -0.2448 3.5342 -0.1554 N 0 0 0 0 0 0 0.9428 2.9117 -0.1004 C 0 0 0 0 0 0 2.1603 3.4300 -0.2246 N 0 0 0 0 0 0 9.0411 3.9205 -1.2883 H 0 0 0 0 0 0 9.2113 3.6320 0.4532 H 0 0 0 0 0 0 9.3181 2.2894 -0.6814 H 0 0 0 0 0 0 7.4050 0.9227 -0.8465 H 0 0 0 0 0 0 4.9711 0.5567 -0.6793 H 0 0 0 0 0 0 4.3789 4.6988 0.2925 H 0 0 0 0 0 0 7.8954 5.5656 -0.2919 H 0 0 0 0 0 0 9.2825 6.4641 1.4092 H 0 0 0 0 0 0 10.7892 8.4305 1.4043 H 0 0 0 0 0 0 9.8688 10.7043 0.9796 H 0 0 0 0 0 0 7.4392 10.9978 0.5482 H 0 0 0 0 0 0 2.7237 0.1917 0.2517 H 0 0 0 0 0 0 0.0496 -0.3072 0.4258 H 0 0 0 0 0 0 -2.2270 0.8321 0.3358 H 0 0 0 0 0 0 -2.2766 3.3087 -0.0441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC04033085 > -12.0987 > 9.31251e-05 > 1 > ZINC04033085-2418 $$$$ ZINC04033085 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 8.8767 3.1165 -0.2131 C 0 0 0 0 0 0 7.3678 2.9364 -0.1923 C 0 0 0 0 0 0 6.8255 1.6441 -0.3562 C 0 0 0 0 0 0 5.4322 1.4428 -0.3258 C 0 0 0 0 0 0 4.5616 2.5363 -0.1465 C 0 0 0 0 0 0 5.1050 3.8294 -0.0092 C 0 0 0 0 0 0 6.5035 4.0405 0.0007 C 0 0 0 0 0 0 7.0655 5.3368 0.1647 N 0 0 0 0 0 0 6.5369 6.4010 0.7956 C 0 0 0 0 0 0 5.4419 6.4022 1.3598 O 0 0 0 0 0 0 7.4064 7.6236 0.7771 C 0 0 0 0 0 0 8.7448 7.5268 1.2268 C 0 0 0 0 0 0 9.5811 8.6596 1.2402 C 0 0 0 0 0 0 9.0858 9.9022 0.8057 C 0 0 0 0 0 0 7.7556 10.0098 0.3588 C 0 0 0 0 0 0 6.9114 8.8812 0.3417 C 0 0 0 0 0 0 5.3011 9.0811 -0.2616 Cl 0 0 0 0 0 0 3.1131 2.3352 -0.0909 C 0 0 0 0 0 0 2.3079 1.3336 -0.6098 C 0 0 0 0 0 0 1.0427 1.7094 -0.2064 N 0 0 0 0 0 0 -0.1322 1.0447 -0.4722 C 0 0 0 0 0 0 -1.2870 1.6004 0.0330 C 0 0 0 0 0 0 -1.1764 2.7983 0.7785 C 0 0 0 0 0 0 -0.0168 3.4065 1.0115 N 0 0 0 0 0 0 1.0691 2.8287 0.4989 C 0 0 0 0 0 0 9.1760 3.7496 -1.0489 H 0 0 0 0 0 0 9.2213 3.5750 0.7145 H 0 0 0 0 0 0 9.3912 2.1608 -0.3199 H 0 0 0 0 0 0 7.4798 0.7947 -0.4955 H 0 0 0 0 0 0 5.0431 0.4410 -0.4330 H 0 0 0 0 0 0 4.4358 4.6702 0.0785 H 0 0 0 0 0 0 8.0003 5.4693 -0.1871 H 0 0 0 0 0 0 9.1338 6.5845 1.5858 H 0 0 0 0 0 0 10.6005 8.5796 1.5922 H 0 0 0 0 0 0 9.7237 10.7747 0.8173 H 0 0 0 0 0 0 7.3782 10.9650 0.0227 H 0 0 0 0 0 0 2.5433 0.4564 -1.1979 H 0 0 0 0 0 0 -0.0765 0.1318 -1.0586 H 0 0 0 0 0 0 -2.2588 1.1371 -0.1329 H 0 0 0 0 0 0 -2.0639 3.2698 1.1951 H 0 0 0 0 0 0 2.3152 3.2541 0.6031 N 0 3 0 0 0 0 2.6267 4.0805 1.1003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 2 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC04033085 > 8.69092 > 0.000113988 > 1 > ZINC04033085-2419 $$$$ ZINC04033098 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 7.4738 5.1431 -1.9770 C 0 0 0 0 0 0 6.2473 4.4372 -1.4238 C 0 0 0 0 0 0 5.6942 3.3554 -2.1389 C 0 0 0 0 0 0 4.5574 2.6859 -1.6495 C 0 0 0 0 0 0 3.9505 3.0941 -0.4442 C 0 0 0 0 0 0 4.5094 4.1725 0.2747 C 0 0 0 0 0 0 5.6620 4.8428 -0.1998 C 0 0 0 0 0 0 6.2294 5.9511 0.4836 N 0 0 0 0 0 0 6.2347 6.2317 1.7967 C 0 0 0 0 0 0 5.7299 5.5254 2.6662 O 0 0 0 0 0 0 6.9544 7.5207 2.1994 C 0 0 0 0 0 0 7.6259 8.0742 1.0659 O 0 0 0 0 0 0 8.3321 9.2437 1.2364 C 0 0 0 0 0 0 8.4405 9.9390 2.4673 C 0 0 0 0 0 0 9.1868 11.1314 2.5473 C 0 0 0 0 0 0 9.8306 11.6415 1.4051 C 0 0 0 0 0 0 9.7279 10.9579 0.1802 C 0 0 0 0 0 0 8.9821 9.7660 0.0997 C 0 0 0 0 0 0 10.7434 13.1008 1.5065 Cl 0 0 0 0 0 0 2.7592 2.3975 0.0518 C 0 0 0 0 0 0 2.2910 1.1506 -0.2735 C 0 0 0 0 0 0 1.1363 0.9536 0.4604 N 0 0 0 0 0 0 0.2652 -0.0902 0.5444 C 0 0 0 0 0 0 -0.8132 0.0345 1.3891 C 0 0 0 0 0 0 -0.9570 1.2357 2.1208 C 0 0 0 0 0 0 -0.1184 2.2575 2.0478 N 0 0 0 0 0 0 0.9328 2.1277 1.2237 C 0 0 0 0 0 0 1.9066 2.9972 0.9749 N 0 0 0 0 0 0 7.2416 6.1818 -2.2128 H 0 0 0 0 0 0 8.2860 5.1225 -1.2494 H 0 0 0 0 0 0 7.8317 4.6642 -2.8886 H 0 0 0 0 0 0 6.1365 3.0326 -3.0700 H 0 0 0 0 0 0 4.1407 1.8642 -2.2116 H 0 0 0 0 0 0 4.0319 4.4805 1.1939 H 0 0 0 0 0 0 6.7757 6.5958 -0.0672 H 0 0 0 0 0 0 6.2144 8.2203 2.5907 H 0 0 0 0 0 0 7.6660 7.2869 2.9927 H 0 0 0 0 0 0 7.9622 9.5819 3.3666 H 0 0 0 0 0 0 9.2665 11.6576 3.4872 H 0 0 0 0 0 0 10.2217 11.3492 -0.6971 H 0 0 0 0 0 0 8.9081 9.2475 -0.8448 H 0 0 0 0 0 0 2.6659 0.3895 -0.9367 H 0 0 0 0 0 0 0.4696 -0.9661 -0.0606 H 0 0 0 0 0 0 -1.5379 -0.7678 1.4947 H 0 0 0 0 0 0 -1.7997 1.3589 2.7945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC04033098 > -25.3146 > 0.000117746 > 1 > ZINC04033098-2420 $$$$ ZINC04033098 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 8.1245 4.7264 -1.1082 C 0 0 0 0 0 0 6.7558 4.1143 -0.8577 C 0 0 0 0 0 0 6.4463 2.8619 -1.4280 C 0 0 0 0 0 0 5.1922 2.2637 -1.2024 C 0 0 0 0 0 0 4.2257 2.9184 -0.4130 C 0 0 0 0 0 0 4.5292 4.1807 0.1373 C 0 0 0 0 0 0 5.7969 4.7775 -0.0550 C 0 0 0 0 0 0 6.1368 6.0376 0.5094 N 0 0 0 0 0 0 5.6128 6.6733 1.5719 C 0 0 0 0 0 0 4.6671 6.2510 2.2386 O 0 0 0 0 0 0 6.2706 8.0046 1.9442 C 0 0 0 0 0 0 7.3843 8.2441 1.0827 O 0 0 0 0 0 0 8.1102 9.4000 1.2649 C 0 0 0 0 0 0 7.8273 10.3727 2.2571 C 0 0 0 0 0 0 8.6267 11.5275 2.3694 C 0 0 0 0 0 0 9.7126 11.7245 1.4970 C 0 0 0 0 0 0 10.0001 10.7645 0.5101 C 0 0 0 0 0 0 9.2016 9.6099 0.3973 C 0 0 0 0 0 0 10.6881 13.1387 1.6370 Cl 0 0 0 0 0 0 2.9281 2.2917 -0.1582 C 0 0 0 0 0 0 2.2182 1.3381 -0.8708 C 0 0 0 0 0 0 1.0834 1.1574 -0.1068 N 0 0 0 0 0 0 0.0384 0.3060 -0.3822 C 0 0 0 0 0 0 -0.9983 0.2834 0.5246 C 0 0 0 0 0 0 -0.9087 1.1280 1.6566 C 0 0 0 0 0 0 0.1231 1.9363 1.8826 N 0 0 0 0 0 0 1.0980 1.9206 0.9740 C 0 0 0 0 0 0 8.0292 5.6749 -1.6378 H 0 0 0 0 0 0 8.6436 4.9042 -0.1656 H 0 0 0 0 0 0 8.7516 4.0699 -1.7124 H 0 0 0 0 0 0 7.1772 2.3470 -2.0360 H 0 0 0 0 0 0 4.9869 1.2956 -1.6347 H 0 0 0 0 0 0 3.7722 4.6988 0.7024 H 0 0 0 0 0 0 6.9461 6.5078 0.1273 H 0 0 0 0 0 0 5.5286 8.7985 1.8469 H 0 0 0 0 0 0 6.5921 7.9541 2.9857 H 0 0 0 0 0 0 7.0049 10.2621 2.9471 H 0 0 0 0 0 0 8.4087 12.2666 3.1265 H 0 0 0 0 0 0 10.8342 10.9164 -0.1594 H 0 0 0 0 0 0 9.4316 8.8795 -0.3641 H 0 0 0 0 0 0 2.4357 0.8282 -1.8001 H 0 0 0 0 0 0 0.0955 -0.2899 -1.2890 H 0 0 0 0 0 0 -1.8633 -0.3628 0.3805 H 0 0 0 0 0 0 -1.7058 1.1401 2.3969 H 0 0 0 0 0 0 2.2088 2.6350 0.9937 N 0 3 0 0 0 0 2.4867 3.2928 1.7124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 2 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04033098 > -3.31595 > 0.000142071 > 1 > ZINC04033098-2421 $$$$ ZINC04033105 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 6.7493 6.0989 -1.4351 C 0 0 0 0 0 0 5.6654 5.1159 -1.0226 C 0 0 0 0 0 0 5.1504 4.2157 -1.9774 C 0 0 0 0 0 0 4.1449 3.2983 -1.6199 C 0 0 0 0 0 0 3.6320 3.2740 -0.3067 C 0 0 0 0 0 0 4.1537 4.1703 0.6507 C 0 0 0 0 0 0 5.1760 5.0855 0.3057 C 0 0 0 0 0 0 5.7010 6.0233 1.2326 N 0 0 0 0 0 0 5.8406 5.9201 2.5658 C 0 0 0 0 0 0 5.4978 4.9427 3.2257 O 0 0 0 0 0 0 6.4874 7.1125 3.2859 C 0 0 0 0 0 0 7.2850 8.0131 2.3464 C 0 0 0 0 0 0 8.6055 7.6677 1.9847 C 0 0 0 0 0 0 9.3320 8.4836 1.0958 C 0 0 0 0 0 0 8.7452 9.6492 0.5680 C 0 0 0 0 0 0 7.4314 10.0010 0.9318 C 0 0 0 0 0 0 6.7022 9.1869 1.8204 C 0 0 0 0 0 0 9.6326 10.6423 -0.5269 Cl 0 0 0 0 0 0 2.5758 2.3225 0.0526 C 0 0 0 0 0 0 2.2081 1.1628 -0.5794 C 0 0 0 0 0 0 1.1607 0.6274 0.1465 N 0 0 0 0 0 0 0.4151 -0.5019 -0.0084 C 0 0 0 0 0 0 -0.5789 -0.7510 0.9092 C 0 0 0 0 0 0 -0.7707 0.1764 1.9588 C 0 0 0 0 0 0 -0.0540 1.2777 2.1203 N 0 0 0 0 0 0 0.9158 1.5128 1.2230 C 0 0 0 0 0 0 1.7642 2.5341 1.1639 N 0 0 0 0 0 0 6.3927 7.1246 -1.3376 H 0 0 0 0 0 0 7.6340 5.9770 -0.8091 H 0 0 0 0 0 0 7.0517 5.9467 -2.4714 H 0 0 0 0 0 0 5.5208 4.2243 -2.9920 H 0 0 0 0 0 0 3.7545 2.6202 -2.3634 H 0 0 0 0 0 0 3.7497 4.1475 1.6528 H 0 0 0 0 0 0 6.1267 6.8463 0.8352 H 0 0 0 0 0 0 5.7040 7.6851 3.7832 H 0 0 0 0 0 0 7.1428 6.7355 4.0719 H 0 0 0 0 0 0 9.0637 6.7725 2.3821 H 0 0 0 0 0 0 10.3413 8.2170 0.8174 H 0 0 0 0 0 0 6.9850 10.8982 0.5279 H 0 0 0 0 0 0 5.6937 9.4671 2.0916 H 0 0 0 0 0 0 2.5903 0.6660 -1.4550 H 0 0 0 0 0 0 0.6463 -1.1461 -0.8492 H 0 0 0 0 0 0 -1.2023 -1.6374 0.8331 H 0 0 0 0 0 0 -1.5488 0.0026 2.6962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC04033105 > -21.9261 > 7.83309e-05 > 1 > ZINC04033105-2422 $$$$ ZINC04033105 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.9208 6.1777 -1.3018 C 0 0 0 0 0 0 5.7984 5.1942 -1.0081 C 0 0 0 0 0 0 5.4213 4.2617 -1.9968 C 0 0 0 0 0 0 4.3957 3.3303 -1.7468 C 0 0 0 0 0 0 3.7243 3.3290 -0.5076 C 0 0 0 0 0 0 4.0871 4.2774 0.4708 C 0 0 0 0 0 0 5.1376 5.1961 0.2434 C 0 0 0 0 0 0 5.5434 6.1463 1.2188 N 0 0 0 0 0 0 5.3993 6.1229 2.5571 C 0 0 0 0 0 0 4.7933 5.2430 3.1685 O 0 0 0 0 0 0 6.0351 7.2797 3.3441 C 0 0 0 0 0 0 7.0187 8.0947 2.5090 C 0 0 0 0 0 0 8.3557 7.6629 2.3657 C 0 0 0 0 0 0 9.2546 8.3971 1.5678 C 0 0 0 0 0 0 8.8247 9.5674 0.9143 C 0 0 0 0 0 0 7.4957 10.0071 1.0632 C 0 0 0 0 0 0 6.5940 9.2751 1.8602 C 0 0 0 0 0 0 9.9220 10.4566 -0.0735 Cl 0 0 0 0 0 0 2.6723 2.3489 -0.2351 C 0 0 0 0 0 0 1.8476 1.6323 -1.0881 C 0 0 0 0 0 0 1.0883 0.8715 -0.2229 N 0 0 0 0 0 0 0.1011 -0.0219 -0.5696 C 0 0 0 0 0 0 -0.5309 -0.6791 0.4629 C 0 0 0 0 0 0 -0.1198 -0.3880 1.7855 C 0 0 0 0 0 0 0.8414 0.4848 2.0741 N 0 0 0 0 0 0 1.4191 1.0937 1.0389 C 0 0 0 0 0 0 6.5548 7.2041 -1.2572 H 0 0 0 0 0 0 7.7290 6.0664 -0.5777 H 0 0 0 0 0 0 7.3425 6.0187 -2.2948 H 0 0 0 0 0 0 5.9270 4.2498 -2.9524 H 0 0 0 0 0 0 4.1390 2.6141 -2.5134 H 0 0 0 0 0 0 3.5428 4.3042 1.4002 H 0 0 0 0 0 0 6.1233 6.9040 0.8857 H 0 0 0 0 0 0 5.2420 7.9246 3.7238 H 0 0 0 0 0 0 6.5482 6.8732 4.2167 H 0 0 0 0 0 0 8.6986 6.7658 2.8626 H 0 0 0 0 0 0 10.2774 8.0666 1.4569 H 0 0 0 0 0 0 7.1720 10.9103 0.5659 H 0 0 0 0 0 0 5.5770 9.6262 1.9671 H 0 0 0 0 0 0 1.7626 1.6270 -2.1668 H 0 0 0 0 0 0 -0.1163 -0.1521 -1.6262 H 0 0 0 0 0 0 -1.3234 -1.4021 0.2738 H 0 0 0 0 0 0 -0.5930 -0.8855 2.6294 H 0 0 0 0 0 0 2.3882 1.9899 1.0888 N 0 3 0 0 0 0 2.8426 2.3365 1.9253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 2 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC04033105 > 0.0955496 > 0.000142166 > 1 > ZINC04033105-2423 $$$$ ZINC04033109 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.3326 3.8221 0.8311 C 0 0 0 0 0 0 2.7762 3.3738 0.6727 C 0 0 0 0 0 0 3.7750 3.9656 1.4725 C 0 0 0 0 0 0 5.1181 3.5655 1.3444 C 0 0 0 0 0 0 5.4808 2.5612 0.4237 C 0 0 0 0 0 0 4.4815 1.9748 -0.3822 C 0 0 0 0 0 0 3.1308 2.3817 -0.2733 C 0 0 0 0 0 0 2.0948 1.7927 -1.0443 N 0 0 0 0 0 0 2.1415 1.2587 -2.2769 C 0 0 0 0 0 0 3.1572 1.1890 -2.9641 O 0 0 0 0 0 0 0.8207 0.7235 -2.8483 C 0 0 0 0 0 0 -0.3722 1.0245 -1.9849 C 0 0 0 0 0 0 -0.9588 0.2102 -1.0486 C 0 0 0 0 0 0 -2.0609 0.8246 -0.3860 C 0 0 0 0 0 0 -2.3029 2.0977 -0.8300 C 0 0 0 0 0 0 -1.1866 2.5663 -2.0808 S 0 0 0 0 0 0 6.8811 2.1435 0.3060 C 0 0 0 0 0 0 8.0159 2.8187 0.6746 C 0 0 0 0 0 0 9.0860 2.0028 0.3586 N 0 0 0 0 0 0 10.4327 2.1569 0.4926 C 0 0 0 0 0 0 11.2457 1.1303 0.0719 C 0 0 0 0 0 0 10.6399 -0.0244 -0.4745 C 0 0 0 0 0 0 9.3330 -0.1872 -0.6094 N 0 0 0 0 0 0 8.5461 0.8198 -0.1998 C 0 0 0 0 0 0 7.2200 0.9028 -0.2272 N 0 0 0 0 0 0 0.7043 2.9878 1.1441 H 0 0 0 0 0 0 1.2393 4.6109 1.5777 H 0 0 0 0 0 0 0.9496 4.2097 -0.1137 H 0 0 0 0 0 0 3.5176 4.7292 2.1918 H 0 0 0 0 0 0 5.8715 4.0217 1.9683 H 0 0 0 0 0 0 4.7698 1.2022 -1.0807 H 0 0 0 0 0 0 1.1626 1.8554 -0.6636 H 0 0 0 0 0 0 0.9217 -0.3527 -2.9893 H 0 0 0 0 0 0 0.6787 1.1521 -3.8408 H 0 0 0 0 0 0 -0.6352 -0.7945 -0.8138 H 0 0 0 0 0 0 -2.6300 0.3157 0.3794 H 0 0 0 0 0 0 -3.0747 2.7847 -0.5113 H 0 0 0 0 0 0 8.1663 3.7909 1.1125 H 0 0 0 0 0 0 10.7924 3.0838 0.9246 H 0 0 0 0 0 0 12.3265 1.2016 0.1547 H 0 0 0 0 0 0 11.2597 -0.8488 -0.8141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC04033109 > -29.8011 > 9.07485e-05 > 1 > ZINC04033109-2424 $$$$ ZINC04033109 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.6286 4.1186 -1.5749 C 0 0 0 0 0 0 3.0081 3.6067 -1.1914 C 0 0 0 0 0 0 4.1355 4.4243 -1.4153 C 0 0 0 0 0 0 5.4223 3.9824 -1.0535 C 0 0 0 0 0 0 5.5988 2.7093 -0.4752 C 0 0 0 0 0 0 4.4733 1.8840 -0.2755 C 0 0 0 0 0 0 3.1723 2.3301 -0.6029 C 0 0 0 0 0 0 2.0167 1.5324 -0.3845 N 0 0 0 0 0 0 1.8217 0.5129 0.4724 C 0 0 0 0 0 0 2.6992 0.0472 1.1997 O 0 0 0 0 0 0 0.4106 -0.0906 0.5215 C 0 0 0 0 0 0 -0.5931 0.6746 -0.2937 C 0 0 0 0 0 0 -1.0413 0.3907 -1.5597 C 0 0 0 0 0 0 -1.9812 1.3451 -2.0463 C 0 0 0 0 0 0 -2.2409 2.3411 -1.1426 C 0 0 0 0 0 0 -1.3460 2.1206 0.3336 S 0 0 0 0 0 0 6.9300 2.2536 -0.0737 C 0 0 0 0 0 0 8.1930 2.6222 -0.5095 C 0 0 0 0 0 0 9.0299 1.8455 0.2653 N 0 0 0 0 0 0 10.4049 1.8285 0.2205 C 0 0 0 0 0 0 11.0432 0.9728 1.0910 C 0 0 0 0 0 0 10.2439 0.1867 1.9548 C 0 0 0 0 0 0 8.9148 0.2363 1.9636 N 0 0 0 0 0 0 8.3476 1.0793 1.1011 C 0 0 0 0 0 0 0.9850 4.1770 -0.6963 H 0 0 0 0 0 0 1.6794 5.1145 -2.0159 H 0 0 0 0 0 0 1.1598 3.4561 -2.3034 H 0 0 0 0 0 0 4.0158 5.4039 -1.8569 H 0 0 0 0 0 0 6.2669 4.6355 -1.2163 H 0 0 0 0 0 0 4.6159 0.8940 0.1244 H 0 0 0 0 0 0 1.1718 1.8263 -0.8560 H 0 0 0 0 0 0 0.0885 -0.1296 1.5627 H 0 0 0 0 0 0 0.4651 -1.1239 0.1779 H 0 0 0 0 0 0 -0.7321 -0.4600 -2.1512 H 0 0 0 0 0 0 -2.4330 1.2638 -3.0255 H 0 0 0 0 0 0 -2.9193 3.1780 -1.2435 H 0 0 0 0 0 0 8.5132 3.3271 -1.2653 H 0 0 0 0 0 0 10.8967 2.4850 -0.4920 H 0 0 0 0 0 0 12.1296 0.8991 1.1188 H 0 0 0 0 0 0 10.7084 -0.5015 2.6577 H 0 0 0 0 0 0 7.0545 1.2919 0.9372 N 0 3 0 0 0 0 6.3027 0.8511 1.4543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 2 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC04033109 > -9.17946 > 0.000119988 > 1 > ZINC04033109-2425 $$$$ ZINC04033143 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 9.4975 2.2816 -0.6598 C 0 0 0 0 0 0 8.5938 3.3331 -0.3519 O 0 0 0 0 0 0 7.2462 3.0362 -0.2818 C 0 0 0 0 0 0 6.7104 1.7423 -0.4917 C 0 0 0 0 0 0 5.3222 1.5242 -0.4108 C 0 0 0 0 0 0 4.4422 2.5895 -0.1323 C 0 0 0 0 0 0 4.9737 3.8788 0.0839 C 0 0 0 0 0 0 6.3700 4.1012 0.0223 C 0 0 0 0 0 0 6.9787 5.3679 0.2141 N 0 0 0 0 0 0 6.5198 6.4576 0.8499 C 0 0 0 0 0 0 5.4098 6.5563 1.3672 O 0 0 0 0 0 0 7.5019 7.5926 0.8965 C 0 0 0 0 0 0 8.8460 7.3477 1.2682 C 0 0 0 0 0 0 9.7748 8.4048 1.3360 C 0 0 0 0 0 0 9.3668 9.7180 1.0373 C 0 0 0 0 0 0 8.0306 9.9712 0.6735 C 0 0 0 0 0 0 7.0980 8.9177 0.6042 C 0 0 0 0 0 0 5.8274 9.1993 0.2288 F 0 0 0 0 0 0 2.9973 2.3488 -0.0624 C 0 0 0 0 0 0 2.3269 1.1679 0.1271 C 0 0 0 0 0 0 0.9775 1.4687 0.1131 N 0 0 0 0 0 0 -0.1388 0.7015 0.2576 C 0 0 0 0 0 0 -1.3637 1.3234 0.1892 C 0 0 0 0 0 0 -1.3960 2.7203 -0.0268 C 0 0 0 0 0 0 -0.3190 3.4767 -0.1697 N 0 0 0 0 0 0 0.8726 2.8641 -0.0990 C 0 0 0 0 0 0 2.0876 3.3915 -0.2079 N 0 0 0 0 0 0 9.2902 1.8516 -1.6407 H 0 0 0 0 0 0 10.5136 2.6752 -0.6817 H 0 0 0 0 0 0 9.4658 1.4947 0.0950 H 0 0 0 0 0 0 7.3415 0.8979 -0.7201 H 0 0 0 0 0 0 4.9295 0.5334 -0.5809 H 0 0 0 0 0 0 4.2889 4.6888 0.2899 H 0 0 0 0 0 0 7.9329 5.4182 -0.1056 H 0 0 0 0 0 0 9.1680 6.3473 1.5208 H 0 0 0 0 0 0 10.7981 8.2097 1.6247 H 0 0 0 0 0 0 10.0751 10.5322 1.0905 H 0 0 0 0 0 0 7.7116 10.9770 0.4434 H 0 0 0 0 0 0 2.6692 0.1584 0.2799 H 0 0 0 0 0 0 -0.0016 -0.3614 0.4198 H 0 0 0 0 0 0 -2.2857 0.7594 0.2988 H 0 0 0 0 0 0 -2.3503 3.2352 -0.0847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC04033143 > -16.4233 > 9.36207e-05 > 1 > ZINC04033143-2426 $$$$ ZINC04033143 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 9.5777 2.1437 -0.3456 C 0 0 0 0 0 0 8.6644 3.2194 -0.1777 O 0 0 0 0 0 0 7.3139 2.9364 -0.1679 C 0 0 0 0 0 0 6.7726 1.6357 -0.3220 C 0 0 0 0 0 0 5.3784 1.4313 -0.2955 C 0 0 0 0 0 0 4.4996 2.5210 -0.1300 C 0 0 0 0 0 0 5.0374 3.8165 0.0020 C 0 0 0 0 0 0 6.4353 4.0257 0.0124 C 0 0 0 0 0 0 7.0253 5.3069 0.1689 N 0 0 0 0 0 0 6.5070 6.4132 0.7290 C 0 0 0 0 0 0 5.3634 6.4893 1.1810 O 0 0 0 0 0 0 7.4374 7.5898 0.7573 C 0 0 0 0 0 0 8.7766 7.4249 1.1856 C 0 0 0 0 0 0 9.6523 8.5275 1.2338 C 0 0 0 0 0 0 9.1956 9.8047 0.8588 C 0 0 0 0 0 0 7.8634 9.9781 0.4378 C 0 0 0 0 0 0 6.9840 8.8790 0.3877 C 0 0 0 0 0 0 5.7146 9.0764 -0.0433 F 0 0 0 0 0 0 3.0503 2.3139 -0.0865 C 0 0 0 0 0 0 2.2582 1.2880 -0.5781 C 0 0 0 0 0 0 0.9845 1.6724 -0.2105 N 0 0 0 0 0 0 -0.1829 0.9915 -0.4690 C 0 0 0 0 0 0 -1.3485 1.5608 -0.0054 C 0 0 0 0 0 0 -1.2559 2.7880 0.6936 C 0 0 0 0 0 0 -0.1031 3.4108 0.9213 N 0 0 0 0 0 0 0.9937 2.8189 0.4499 C 0 0 0 0 0 0 9.4330 1.6424 -1.3037 H 0 0 0 0 0 0 10.5968 2.5304 -0.3284 H 0 0 0 0 0 0 9.4895 1.4150 0.4614 H 0 0 0 0 0 0 7.4099 0.7744 -0.4546 H 0 0 0 0 0 0 4.9943 0.4272 -0.3980 H 0 0 0 0 0 0 4.3677 4.6570 0.0822 H 0 0 0 0 0 0 7.9977 5.3603 -0.0975 H 0 0 0 0 0 0 9.1381 6.4549 1.4966 H 0 0 0 0 0 0 10.6731 8.3966 1.5656 H 0 0 0 0 0 0 9.8643 10.6530 0.8970 H 0 0 0 0 0 0 7.5097 10.9571 0.1492 H 0 0 0 0 0 0 2.5051 0.3894 -1.1279 H 0 0 0 0 0 0 -0.1137 0.0564 -1.0178 H 0 0 0 0 0 0 -2.3154 1.0864 -0.1687 H 0 0 0 0 0 0 -2.1524 3.2711 1.0764 H 0 0 0 0 0 0 2.2359 3.2550 0.5572 N 0 3 0 0 0 0 2.5321 4.1046 1.0238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 2 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC04033143 > 5.75373 > 7.03637e-05 > 1 > ZINC04033143-2427 $$$$ ZINC04033146 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 9.4919 2.3009 -0.7092 C 0 0 0 0 0 0 8.5885 3.3458 -0.3788 O 0 0 0 0 0 0 7.2424 3.0447 -0.3006 C 0 0 0 0 0 0 6.7077 1.7524 -0.5230 C 0 0 0 0 0 0 5.3208 1.5299 -0.4328 C 0 0 0 0 0 0 4.4408 2.5892 -0.1322 C 0 0 0 0 0 0 4.9713 3.8768 0.0964 C 0 0 0 0 0 0 6.3664 4.1034 0.0253 C 0 0 0 0 0 0 6.9732 5.3693 0.2282 N 0 0 0 0 0 0 6.5124 6.4515 0.8743 C 0 0 0 0 0 0 5.4137 6.5355 1.4175 O 0 0 0 0 0 0 7.4901 7.5912 0.9188 C 0 0 0 0 0 0 8.8078 7.3491 1.3762 C 0 0 0 0 0 0 9.7472 8.3952 1.4530 C 0 0 0 0 0 0 9.3770 9.6982 1.0753 C 0 0 0 0 0 0 8.0690 9.9510 0.6217 C 0 0 0 0 0 0 7.1221 8.9097 0.5408 C 0 0 0 0 0 0 5.5494 9.2982 -0.0674 Cl 0 0 0 0 0 0 2.9969 2.3441 -0.0527 C 0 0 0 0 0 0 2.3305 1.1583 0.1188 C 0 0 0 0 0 0 0.9805 1.4567 0.1247 N 0 0 0 0 0 0 -0.1330 0.6846 0.2642 C 0 0 0 0 0 0 -1.3596 1.3054 0.2214 C 0 0 0 0 0 0 -1.3964 2.7065 0.0354 C 0 0 0 0 0 0 -0.3223 3.4678 -0.1023 N 0 0 0 0 0 0 0.8710 2.8561 -0.0567 C 0 0 0 0 0 0 2.0840 3.3879 -0.1667 N 0 0 0 0 0 0 9.4691 1.5038 0.0352 H 0 0 0 0 0 0 9.2767 1.8837 -1.6939 H 0 0 0 0 0 0 10.5069 2.6974 -0.7350 H 0 0 0 0 0 0 7.3387 0.9127 -0.7683 H 0 0 0 0 0 0 4.9290 0.5404 -0.6127 H 0 0 0 0 0 0 4.2865 4.6824 0.3193 H 0 0 0 0 0 0 7.9245 5.4275 -0.0993 H 0 0 0 0 0 0 9.0996 6.3563 1.6893 H 0 0 0 0 0 0 10.7489 8.1996 1.8092 H 0 0 0 0 0 0 10.0932 10.5050 1.1349 H 0 0 0 0 0 0 7.7854 10.9513 0.3285 H 0 0 0 0 0 0 2.6758 0.1464 0.2467 H 0 0 0 0 0 0 0.0076 -0.3813 0.4024 H 0 0 0 0 0 0 -2.2794 0.7375 0.3283 H 0 0 0 0 0 0 -2.3522 3.2207 -0.0019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC04033146 > -16.2014 > 6.71743e-05 > 1 > ZINC04033146-2428 $$$$ ZINC04033146 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 9.5749 2.1567 -0.3945 C 0 0 0 0 0 0 8.6611 3.2283 -0.2052 O 0 0 0 0 0 0 7.3113 2.9424 -0.1860 C 0 0 0 0 0 0 6.7711 1.6426 -0.3505 C 0 0 0 0 0 0 5.3776 1.4351 -0.3138 C 0 0 0 0 0 0 4.4983 2.5210 -0.1275 C 0 0 0 0 0 0 5.0347 3.8159 0.0152 C 0 0 0 0 0 0 6.4323 4.0277 0.0154 C 0 0 0 0 0 0 7.0201 5.3086 0.1808 N 0 0 0 0 0 0 6.5014 6.4067 0.7552 C 0 0 0 0 0 0 5.3709 6.4671 1.2411 O 0 0 0 0 0 0 7.4251 7.5897 0.7748 C 0 0 0 0 0 0 8.7367 7.4333 1.2833 C 0 0 0 0 0 0 9.6222 8.5270 1.3355 C 0 0 0 0 0 0 9.2035 9.7905 0.8815 C 0 0 0 0 0 0 7.9009 9.9576 0.3757 C 0 0 0 0 0 0 7.0080 8.8685 0.3189 C 0 0 0 0 0 0 5.4377 9.1434 -0.3561 Cl 0 0 0 0 0 0 3.0498 2.3106 -0.0739 C 0 0 0 0 0 0 2.2549 1.2910 -0.5739 C 0 0 0 0 0 0 0.9840 1.6677 -0.1892 N 0 0 0 0 0 0 -0.1847 0.9890 -0.4478 C 0 0 0 0 0 0 -1.3470 1.5494 0.0347 C 0 0 0 0 0 0 -1.2500 2.7659 0.7514 C 0 0 0 0 0 0 -0.0960 3.3870 0.9785 N 0 0 0 0 0 0 0.9974 2.8041 0.4884 C 0 0 0 0 0 0 9.4958 1.4183 0.4046 H 0 0 0 0 0 0 9.4222 1.6665 -1.3570 H 0 0 0 0 0 0 10.5933 2.5454 -0.3822 H 0 0 0 0 0 0 7.4088 0.7842 -0.4992 H 0 0 0 0 0 0 4.9944 0.4315 -0.4249 H 0 0 0 0 0 0 4.3644 4.6543 0.1116 H 0 0 0 0 0 0 7.9885 5.3703 -0.0986 H 0 0 0 0 0 0 9.0680 6.4737 1.6549 H 0 0 0 0 0 0 10.6206 8.3999 1.7308 H 0 0 0 0 0 0 9.8795 10.6329 0.9221 H 0 0 0 0 0 0 7.5828 10.9285 0.0238 H 0 0 0 0 0 0 2.4983 0.4013 -1.1396 H 0 0 0 0 0 0 -0.1190 0.0625 -1.0115 H 0 0 0 0 0 0 -2.3145 1.0760 -0.1274 H 0 0 0 0 0 0 -2.1438 3.2417 1.1494 H 0 0 0 0 0 0 2.2398 3.2405 0.5914 N 0 3 0 0 0 0 2.5389 4.0832 1.0683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 2 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC04033146 > 6.06925 > 6.78111e-05 > 1 > ZINC04033146-2429 $$$$ ZINC04033149 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.6377 2.0034 -0.5832 C 0 0 0 0 0 0 -0.4703 1.1466 -0.3491 O 0 0 0 0 0 0 -0.2406 -0.2135 -0.2731 C 0 0 0 0 0 0 1.0394 -0.8058 -0.4005 C 0 0 0 0 0 0 1.1892 -2.2031 -0.3213 C 0 0 0 0 0 0 0.0689 -3.0356 -0.1267 C 0 0 0 0 0 0 -1.2069 -2.4479 0.0082 C 0 0 0 0 0 0 -1.3629 -1.0422 -0.0519 C 0 0 0 0 0 0 -2.6114 -0.3764 0.0598 N 0 0 0 0 0 0 -3.7794 -0.8042 0.5691 C 0 0 0 0 0 0 -3.9505 -1.9152 1.0677 O 0 0 0 0 0 0 -4.8922 0.2108 0.5571 C 0 0 0 0 0 0 -5.1102 1.0422 -0.5714 C 0 0 0 0 0 0 -6.1749 1.9640 -0.5870 C 0 0 0 0 0 0 -7.0389 2.0689 0.5175 C 0 0 0 0 0 0 -6.8322 1.2500 1.6419 C 0 0 0 0 0 0 -5.7690 0.3263 1.6657 C 0 0 0 0 0 0 -5.5980 -0.4215 2.7823 F 0 0 0 0 0 0 -4.3003 0.9782 -1.6564 F 0 0 0 0 0 0 0.2383 -4.4906 -0.0581 C 0 0 0 0 0 0 1.3696 -5.2158 0.2135 C 0 0 0 0 0 0 1.0110 -6.5498 0.1581 N 0 0 0 0 0 0 1.7138 -7.7012 0.3472 C 0 0 0 0 0 0 1.0451 -8.8959 0.2142 C 0 0 0 0 0 0 -0.3305 -8.8623 -0.1106 C 0 0 0 0 0 0 -1.0247 -7.7507 -0.2979 N 0 0 0 0 0 0 -0.3667 -6.5890 -0.1634 C 0 0 0 0 0 0 -0.8295 -5.3503 -0.2970 N 0 0 0 0 0 0 1.3722 1.9340 0.2203 H 0 0 0 0 0 0 1.1200 1.7806 -1.5360 H 0 0 0 0 0 0 0.2914 3.0361 -0.6237 H 0 0 0 0 0 0 1.9246 -0.2115 -0.5635 H 0 0 0 0 0 0 2.1707 -2.6390 -0.4282 H 0 0 0 0 0 0 -2.0568 -3.0990 0.1505 H 0 0 0 0 0 0 -2.5934 0.5799 -0.2616 H 0 0 0 0 0 0 -6.3266 2.5891 -1.4551 H 0 0 0 0 0 0 -7.8566 2.7748 0.5033 H 0 0 0 0 0 0 -7.4882 1.3255 2.4971 H 0 0 0 0 0 0 2.3781 -4.9208 0.4493 H 0 0 0 0 0 0 2.7658 -7.6141 0.5938 H 0 0 0 0 0 0 1.5571 -9.8435 0.3553 H 0 0 0 0 0 0 -0.8813 -9.7916 -0.2211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC04033149 > -16.3035 > 0.000116731 > 1 > ZINC04033149-2430 $$$$ ZINC04033149 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.7315 2.0629 0.5473 C 0 0 0 0 0 0 -0.3792 1.2043 0.3296 O 0 0 0 0 0 0 -0.1515 -0.1529 0.2355 C 0 0 0 0 0 0 1.1338 -0.7476 0.2800 C 0 0 0 0 0 0 1.2807 -2.1454 0.1779 C 0 0 0 0 0 0 0.1508 -2.9719 0.0135 C 0 0 0 0 0 0 -1.1253 -2.3783 -0.0540 C 0 0 0 0 0 0 -1.2846 -0.9806 0.0860 C 0 0 0 0 0 0 -2.5494 -0.3364 0.0580 N 0 0 0 0 0 0 -3.7667 -0.8451 0.3218 C 0 0 0 0 0 0 -3.9607 -2.0282 0.6111 O 0 0 0 0 0 0 -4.9150 0.1206 0.2027 C 0 0 0 0 0 0 -6.1489 -0.3012 -0.3536 C 0 0 0 0 0 0 -7.2363 0.5903 -0.4362 C 0 0 0 0 0 0 -7.1111 1.9099 0.0344 C 0 0 0 0 0 0 -5.8913 2.3395 0.5876 C 0 0 0 0 0 0 -4.8004 1.4532 0.6739 C 0 0 0 0 0 0 -3.6399 1.9048 1.2097 F 0 0 0 0 0 0 -6.3068 -1.5564 -0.8396 F 0 0 0 0 0 0 0.2956 -4.4263 -0.0752 C 0 0 0 0 0 0 1.3702 -5.2170 -0.4511 C 0 0 0 0 0 0 0.8784 -6.4993 -0.3136 N 0 0 0 0 0 0 1.5568 -7.6683 -0.5708 C 0 0 0 0 0 0 0.8688 -8.8433 -0.3621 C 0 0 0 0 0 0 -0.4675 -8.7579 0.0963 C 0 0 0 0 0 0 -1.0837 -7.6032 0.3327 N 0 0 0 0 0 0 -0.3742 -6.4969 0.1129 C 0 0 0 0 0 0 1.2487 1.8198 1.4765 H 0 0 0 0 0 0 1.4379 2.0201 -0.2827 H 0 0 0 0 0 0 0.3802 3.0918 0.6268 H 0 0 0 0 0 0 2.0247 -0.1497 0.3997 H 0 0 0 0 0 0 2.2707 -2.5734 0.2335 H 0 0 0 0 0 0 -1.9860 -3.0033 -0.2253 H 0 0 0 0 0 0 -2.5055 0.6710 -0.0303 H 0 0 0 0 0 0 -8.1694 0.2545 -0.8658 H 0 0 0 0 0 0 -7.9481 2.5905 -0.0300 H 0 0 0 0 0 0 -5.7888 3.3523 0.9507 H 0 0 0 0 0 0 2.3669 -4.9625 -0.7867 H 0 0 0 0 0 0 2.5830 -7.5928 -0.9195 H 0 0 0 0 0 0 1.3332 -9.8120 -0.5425 H 0 0 0 0 0 0 -1.0460 -9.6620 0.2739 H 0 0 0 0 0 0 -0.7805 -5.2510 0.2786 N 0 3 0 0 0 0 -1.6934 -4.9588 0.6077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 2 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC04033149 > 5.58097 > 0.000106012 > 1 > ZINC04033149-2431 $$$$ ZINC04033162 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 7.3698 5.9990 2.4474 C 0 0 0 0 0 0 6.8180 5.9225 1.1417 O 0 0 0 0 0 0 5.7935 5.0241 0.9136 C 0 0 0 0 0 0 5.2491 4.1754 1.9074 C 0 0 0 0 0 0 4.1968 3.2948 1.5927 C 0 0 0 0 0 0 3.6609 3.2504 0.2893 C 0 0 0 0 0 0 4.2065 4.0904 -0.7050 C 0 0 0 0 0 0 5.2749 4.9656 -0.3985 C 0 0 0 0 0 0 5.8695 5.8502 -1.3326 N 0 0 0 0 0 0 5.8625 5.8410 -2.6756 C 0 0 0 0 0 0 5.2664 5.0155 -3.3619 O 0 0 0 0 0 0 6.6667 6.9451 -3.3799 C 0 0 0 0 0 0 7.6204 7.6833 -2.4441 C 0 0 0 0 0 0 7.2252 8.8955 -1.8372 C 0 0 0 0 0 0 8.0931 9.5554 -0.9453 C 0 0 0 0 0 0 9.3592 9.0105 -0.6588 C 0 0 0 0 0 0 9.7608 7.8076 -1.2698 C 0 0 0 0 0 0 8.8953 7.1457 -2.1623 C 0 0 0 0 0 0 10.4152 9.8134 0.4429 Cl 0 0 0 0 0 0 2.5575 2.3350 -0.0206 C 0 0 0 0 0 0 2.1361 1.2268 0.6680 C 0 0 0 0 0 0 1.0600 0.7093 -0.0287 N 0 0 0 0 0 0 0.2598 -0.3726 0.1829 C 0 0 0 0 0 0 -0.7492 -0.6165 -0.7195 C 0 0 0 0 0 0 -0.8993 0.2667 -1.8132 C 0 0 0 0 0 0 -0.1293 1.3215 -2.0299 N 0 0 0 0 0 0 0.8546 1.5519 -1.1470 C 0 0 0 0 0 0 1.7533 2.5310 -1.1394 N 0 0 0 0 0 0 8.1631 6.7466 2.4580 H 0 0 0 0 0 0 6.6207 6.3028 3.1798 H 0 0 0 0 0 0 7.8093 5.0479 2.7509 H 0 0 0 0 0 0 5.6178 4.1828 2.9211 H 0 0 0 0 0 0 3.7880 2.6600 2.3639 H 0 0 0 0 0 0 3.7859 4.0527 -1.6992 H 0 0 0 0 0 0 6.4794 6.5395 -0.9143 H 0 0 0 0 0 0 7.2323 6.4983 -4.1983 H 0 0 0 0 0 0 5.9675 7.6481 -3.8335 H 0 0 0 0 0 0 6.2528 9.3200 -2.0442 H 0 0 0 0 0 0 7.7882 10.4797 -0.4766 H 0 0 0 0 0 0 10.7330 7.3916 -1.0495 H 0 0 0 0 0 0 9.2097 6.2177 -2.6194 H 0 0 0 0 0 0 2.4954 0.7537 1.5662 H 0 0 0 0 0 0 0.4619 -0.9856 1.0538 H 0 0 0 0 0 0 -1.4157 -1.4658 -0.5989 H 0 0 0 0 0 0 -1.6882 0.0960 -2.5398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC04033162 > -24.3095 > 0.000121245 > 1 > ZINC04033162-2432 $$$$ ZINC04033162 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 8.3027 4.1363 -2.7835 C 0 0 0 0 0 0 7.3450 4.8354 -2.0014 O 0 0 0 0 0 0 6.2296 4.1528 -1.5602 C 0 0 0 0 0 0 5.9634 2.7921 -1.8497 C 0 0 0 0 0 0 4.7999 2.1700 -1.3548 C 0 0 0 0 0 0 3.8774 2.8958 -0.5735 C 0 0 0 0 0 0 4.1339 4.2548 -0.3000 C 0 0 0 0 0 0 5.3122 4.8774 -0.7700 C 0 0 0 0 0 0 5.6414 6.2318 -0.5104 N 0 0 0 0 0 0 5.1643 7.0838 0.4138 C 0 0 0 0 0 0 4.2521 6.8096 1.1937 O 0 0 0 0 0 0 5.8083 8.4784 0.4762 C 0 0 0 0 0 0 7.0863 8.5818 -0.3514 C 0 0 0 0 0 0 8.3219 8.1728 0.1969 C 0 0 0 0 0 0 9.4946 8.2300 -0.5810 C 0 0 0 0 0 0 9.4401 8.7000 -1.9067 C 0 0 0 0 0 0 8.2129 9.1216 -2.4525 C 0 0 0 0 0 0 7.0381 9.0654 -1.6774 C 0 0 0 0 0 0 10.8735 8.7530 -2.8629 Cl 0 0 0 0 0 0 2.6747 2.2459 -0.0473 C 0 0 0 0 0 0 1.9970 1.1088 -0.4587 C 0 0 0 0 0 0 0.9582 1.0185 0.4453 N 0 0 0 0 0 0 -0.0218 0.0532 0.4728 C 0 0 0 0 0 0 -0.9656 0.1562 1.4710 C 0 0 0 0 0 0 -0.8550 1.2346 2.3808 C 0 0 0 0 0 0 0.1117 2.1458 2.3158 N 0 0 0 0 0 0 0.9974 2.0008 1.3308 C 0 0 0 0 0 0 9.1178 4.8129 -3.0413 H 0 0 0 0 0 0 8.7325 3.2981 -2.2334 H 0 0 0 0 0 0 7.8687 3.7736 -3.7162 H 0 0 0 0 0 0 6.6432 2.2022 -2.4459 H 0 0 0 0 0 0 4.6299 1.1273 -1.5782 H 0 0 0 0 0 0 3.4135 4.8233 0.2634 H 0 0 0 0 0 0 6.4368 6.5755 -1.0357 H 0 0 0 0 0 0 5.0819 9.2163 0.1342 H 0 0 0 0 0 0 6.0281 8.7191 1.5170 H 0 0 0 0 0 0 8.3767 7.8055 1.2122 H 0 0 0 0 0 0 10.4392 7.9124 -0.1635 H 0 0 0 0 0 0 8.1765 9.4876 -3.4685 H 0 0 0 0 0 0 6.1023 9.3896 -2.1107 H 0 0 0 0 0 0 2.1746 0.4227 -1.2764 H 0 0 0 0 0 0 0.0091 -0.7228 -0.2871 H 0 0 0 0 0 0 -1.7750 -0.5671 1.5626 H 0 0 0 0 0 0 -1.5797 1.3521 3.1837 H 0 0 0 0 0 0 2.0323 2.7815 1.0768 N 0 3 0 0 0 0 2.3051 3.6024 1.6041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 2 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04033162 > -0.942301 > 0.000102198 > 1 > ZINC04033162-2433 $$$$ ZINC04033166 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 4.2217 4.1652 0.1501 C 0 0 0 0 0 0 3.1213 3.2695 0.2064 O 0 0 0 0 0 0 3.3817 1.9126 0.2001 C 0 0 0 0 0 0 4.6828 1.3591 0.1206 C 0 0 0 0 0 0 4.8640 -0.0367 0.1063 C 0 0 0 0 0 0 3.7555 -0.9056 0.1579 C 0 0 0 0 0 0 2.4583 -0.3572 0.2443 C 0 0 0 0 0 0 2.2697 1.0451 0.2787 C 0 0 0 0 0 0 0.9983 1.6713 0.3512 N 0 0 0 0 0 0 -0.1892 1.1777 0.7382 C 0 0 0 0 0 0 -0.3591 0.0409 1.1734 O 0 0 0 0 0 0 -1.3349 2.1150 0.6983 C 0 0 0 0 0 0 -2.5774 2.0039 1.2679 C 0 0 0 0 0 0 -3.4275 3.1162 0.9910 C 0 0 0 0 0 0 -2.8251 4.0634 0.2039 C 0 0 0 0 0 0 -1.1969 3.6028 -0.2184 S 0 0 0 0 0 0 3.9593 -2.3576 0.1309 C 0 0 0 0 0 0 5.0883 -3.0757 0.4299 C 0 0 0 0 0 0 4.7719 -4.4094 0.2501 N 0 0 0 0 0 0 5.4915 -5.5556 0.4044 C 0 0 0 0 0 0 4.8678 -6.7516 0.1351 C 0 0 0 0 0 0 3.5183 -6.7247 -0.2857 C 0 0 0 0 0 0 2.8083 -5.6182 -0.4403 N 0 0 0 0 0 0 3.4222 -4.4552 -0.1731 C 0 0 0 0 0 0 2.9357 -3.2208 -0.2483 N 0 0 0 0 0 0 4.8851 4.0363 1.0063 H 0 0 0 0 0 0 4.7909 4.0402 -0.7721 H 0 0 0 0 0 0 3.8522 5.1904 0.1719 H 0 0 0 0 0 0 5.5609 1.9829 0.0648 H 0 0 0 0 0 0 5.8619 -0.4420 0.0376 H 0 0 0 0 0 0 1.6164 -1.0330 0.2776 H 0 0 0 0 0 0 1.0142 2.6561 0.1357 H 0 0 0 0 0 0 -2.8914 1.1612 1.8675 H 0 0 0 0 0 0 -4.4371 3.1762 1.3721 H 0 0 0 0 0 0 -3.2357 4.9953 -0.1584 H 0 0 0 0 0 0 6.0687 -2.7765 0.7598 H 0 0 0 0 0 0 6.5205 -5.4635 0.7326 H 0 0 0 0 0 0 5.3949 -7.6953 0.2427 H 0 0 0 0 0 0 3.0031 -7.6552 -0.5045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC04033166 > -19.8512 > 0.000113486 > 1 > ZINC04033166-2434 $$$$ ZINC04033166 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 4.2150 4.2036 -0.0075 C 0 0 0 0 0 0 3.1427 3.2956 0.2035 O 0 0 0 0 0 0 3.4180 1.9433 0.2019 C 0 0 0 0 0 0 4.7133 1.3970 0.0244 C 0 0 0 0 0 0 4.9098 0.0017 0.0313 C 0 0 0 0 0 0 3.8213 -0.8716 0.2292 C 0 0 0 0 0 0 2.5365 -0.3276 0.4266 C 0 0 0 0 0 0 2.3253 1.0693 0.3879 C 0 0 0 0 0 0 1.0501 1.6713 0.5502 N 0 0 0 0 0 0 -0.1763 1.1383 0.4101 C 0 0 0 0 0 0 -0.3855 -0.0546 0.1834 O 0 0 0 0 0 0 -1.3215 2.0591 0.5888 C 0 0 0 0 0 0 -2.6540 1.7819 0.7597 C 0 0 0 0 0 0 -3.4627 2.9513 0.8827 C 0 0 0 0 0 0 -2.7375 4.1113 0.7962 C 0 0 0 0 0 0 -1.0411 3.7895 0.5559 S 0 0 0 0 0 0 4.0171 -2.3229 0.2204 C 0 0 0 0 0 0 5.1458 -3.0947 0.4480 C 0 0 0 0 0 0 4.6815 -4.3840 0.2845 N 0 0 0 0 0 0 5.4160 -5.5406 0.4097 C 0 0 0 0 0 0 4.7465 -6.7262 0.2001 C 0 0 0 0 0 0 3.3704 -6.6631 -0.1244 C 0 0 0 0 0 0 2.7000 -5.5198 -0.2353 N 0 0 0 0 0 0 3.3942 -4.4026 -0.0211 C 0 0 0 0 0 0 4.9689 4.1204 0.7764 H 0 0 0 0 0 0 4.6844 4.0485 -0.9800 H 0 0 0 0 0 0 3.8316 5.2238 0.0127 H 0 0 0 0 0 0 5.5739 2.0309 -0.1271 H 0 0 0 0 0 0 5.9051 -0.3874 -0.1238 H 0 0 0 0 0 0 1.7110 -0.9910 0.6213 H 0 0 0 0 0 0 1.0777 2.6723 0.6854 H 0 0 0 0 0 0 -3.0654 0.7834 0.7987 H 0 0 0 0 0 0 -4.5332 2.8992 1.0251 H 0 0 0 0 0 0 -3.0945 5.1310 0.8527 H 0 0 0 0 0 0 6.1620 -2.8239 0.7023 H 0 0 0 0 0 0 6.4683 -5.4479 0.6637 H 0 0 0 0 0 0 5.2549 -7.6862 0.2804 H 0 0 0 0 0 0 2.8048 -7.5761 -0.2979 H 0 0 0 0 0 0 2.9372 -3.1646 -0.0765 N 0 3 0 0 0 0 1.9887 -2.8857 -0.2990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 2 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC04033166 > 1.59581 > 5.63895e-05 > 1 > ZINC04033166-2435 $$$$ ZINC04033633 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.2115 0.8684 0.7147 C 0 0 0 0 0 0 -1.4326 1.5625 0.6311 C 0 0 0 0 0 0 -1.4425 2.9698 0.5706 C 0 0 0 0 0 0 -0.2333 3.7029 0.5960 C 0 0 0 0 0 0 0.9870 2.9933 0.6788 C 0 0 0 0 0 0 0.9987 1.5859 0.7373 C 0 0 0 0 0 0 -0.2442 5.0560 0.5381 N 0 0 0 0 0 0 0.6515 5.8954 1.3409 C 0 0 0 0 0 0 1.2433 7.0651 0.5306 C 0 0 0 0 0 0 0.1919 7.8328 -0.1366 N 0 0 0 0 0 0 -0.6404 6.9861 -0.9917 C 0 0 0 0 0 0 -1.2557 5.8088 -0.2095 C 0 0 0 0 0 0 -0.1516 9.1287 0.2349 C 0 0 0 0 0 0 -1.4373 9.5570 0.3184 C 0 0 0 0 0 0 -1.7682 10.9252 0.7113 C 0 0 0 0 0 0 -2.9270 11.3401 0.7910 O 0 0 0 0 0 0 -0.6549 11.7491 0.9975 N 0 0 0 0 0 0 0.6790 11.3164 0.8800 C 0 0 0 0 0 0 1.6549 12.0361 1.0814 O 0 0 0 0 0 0 0.8828 9.9930 0.5090 N 0 0 0 0 0 0 1.8441 9.7165 0.3944 H 0 0 0 0 0 0 -0.8947 13.1582 1.2411 C 0 0 0 0 0 0 -1.0135 14.0012 -0.0217 C 0 0 0 0 0 0 0.1444 14.5156 -0.6432 C 0 0 0 0 0 0 0.0350 15.2872 -1.8169 C 0 0 0 0 0 0 -1.2309 15.5467 -2.3747 C 0 0 0 0 0 0 -2.3882 15.0345 -1.7591 C 0 0 0 0 0 0 -2.2806 14.2630 -0.5851 C 0 0 0 0 0 0 -1.3349 16.2869 -3.5032 F 0 0 0 0 0 0 -0.2031 -0.2113 0.7603 H 0 0 0 0 0 0 -2.3645 1.0165 0.6167 H 0 0 0 0 0 0 -2.3931 3.4790 0.5228 H 0 0 0 0 0 0 1.9300 3.5180 0.6763 H 0 0 0 0 0 0 1.9389 1.0573 0.7951 H 0 0 0 0 0 0 0.0727 6.2961 2.1743 H 0 0 0 0 0 0 1.4559 5.3176 1.7950 H 0 0 0 0 0 0 1.9309 6.6803 -0.2238 H 0 0 0 0 0 0 1.8330 7.6971 1.1949 H 0 0 0 0 0 0 -0.0127 6.5932 -1.7929 H 0 0 0 0 0 0 -1.4205 7.5648 -1.4869 H 0 0 0 0 0 0 -1.7773 5.1594 -0.9139 H 0 0 0 0 0 0 -2.0044 6.1790 0.4921 H 0 0 0 0 0 0 -2.2556 8.8868 0.1061 H 0 0 0 0 0 0 -1.7968 13.2327 1.8511 H 0 0 0 0 0 0 -0.0918 13.5279 1.8812 H 0 0 0 0 0 0 1.1202 14.3174 -0.2228 H 0 0 0 0 0 0 0.9205 15.6805 -2.2933 H 0 0 0 0 0 0 -3.3573 15.2334 -2.1917 H 0 0 0 0 0 0 -3.1732 13.8669 -0.1218 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04033633 > 12.3933 > 0.000124979 > 1 > ZINC04033633-2436 $$$$ ZINC04033635 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.8484 11.7712 0.4080 C 0 0 0 0 0 0 -0.6416 12.4924 0.3619 C 0 0 0 0 0 0 0.5841 11.8036 0.4178 C 0 0 0 0 0 0 0.6099 10.3992 0.5191 C 0 0 0 0 0 0 -0.6029 9.6598 0.5664 C 0 0 0 0 0 0 -1.8269 10.3665 0.5089 C 0 0 0 0 0 0 -0.6166 8.3065 0.6681 N 0 0 0 0 0 0 -1.4845 7.4638 -0.1610 C 0 0 0 0 0 0 -2.0814 6.2791 0.6237 C 0 0 0 0 0 0 -1.0382 5.5196 1.3119 N 0 0 0 0 0 0 -0.2411 6.3684 2.1978 C 0 0 0 0 0 0 0.3789 7.5618 1.4452 C 0 0 0 0 0 0 -0.6619 4.2353 0.9321 C 0 0 0 0 0 0 0.6331 3.8317 0.8726 C 0 0 0 0 0 0 0.9981 2.4748 0.4706 C 0 0 0 0 0 0 2.1655 2.0812 0.4137 O 0 0 0 0 0 0 -0.0932 1.6349 0.1478 N 0 0 0 0 0 0 -1.4371 2.0418 0.2399 C 0 0 0 0 0 0 -2.3947 1.3075 0.0059 O 0 0 0 0 0 0 -1.6738 3.3561 0.6233 N 0 0 0 0 0 0 -2.6423 3.6131 0.7198 H 0 0 0 0 0 0 0.1772 0.2335 -0.1083 C 0 0 0 0 0 0 0.2680 -0.6267 1.1453 C 0 0 0 0 0 0 1.5177 -0.8617 1.7570 C 0 0 0 0 0 0 1.5992 -1.6492 2.9225 C 0 0 0 0 0 0 0.4327 -2.2041 3.4812 C 0 0 0 0 0 0 -0.8160 -1.9714 2.8751 C 0 0 0 0 0 0 -0.8991 -1.1840 1.7098 C 0 0 0 0 0 0 0.5115 -2.9598 4.6015 F 0 0 0 0 0 0 1.8142 9.7763 0.5485 F 0 0 0 0 0 0 -2.7931 12.2946 0.3709 H 0 0 0 0 0 0 -0.6545 13.5702 0.2843 H 0 0 0 0 0 0 1.5151 12.3489 0.3788 H 0 0 0 0 0 0 -2.7657 9.8369 0.5636 H 0 0 0 0 0 0 -0.8833 7.0781 -0.9857 H 0 0 0 0 0 0 -2.2862 8.0384 -0.6244 H 0 0 0 0 0 0 -2.6449 5.6449 -0.0609 H 0 0 0 0 0 0 -2.7936 6.6476 1.3633 H 0 0 0 0 0 0 -0.8952 6.7437 2.9860 H 0 0 0 0 0 0 0.5338 5.7953 2.7075 H 0 0 0 0 0 0 1.1580 7.2096 0.7674 H 0 0 0 0 0 0 0.8661 8.2161 2.1696 H 0 0 0 0 0 0 1.4338 4.5142 1.1120 H 0 0 0 0 0 0 -0.5990 -0.1379 -0.7797 H 0 0 0 0 0 0 1.0994 0.1811 -0.6897 H 0 0 0 0 0 0 2.4170 -0.4331 1.3374 H 0 0 0 0 0 0 2.5549 -1.8277 3.3919 H 0 0 0 0 0 0 -1.7086 -2.3975 3.3080 H 0 0 0 0 0 0 -1.8621 -1.0063 1.2524 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04033635 > 23.2966 > 5.91689e-05 > 1 > ZINC04033635-2437 $$$$ ZINC04035124 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.7140 8.4949 0.6709 C 0 0 0 0 0 0 0.0044 7.3154 0.2271 N 0 0 0 0 0 0 -1.2057 7.2067 -0.4285 C 0 0 0 0 0 0 -1.4977 5.9076 -0.6574 C 0 0 0 0 0 0 -2.7363 5.7438 -1.3443 C 0 0 0 0 0 0 -3.3422 6.9554 -1.6112 C 0 0 0 0 0 0 -2.3955 8.3222 -1.0070 S 0 0 0 0 0 0 -4.6319 7.2241 -2.2793 C 0 0 0 0 0 0 -5.4373 6.3134 -2.4531 O 0 0 0 0 0 0 -4.8540 8.4684 -2.7143 N 0 0 0 0 0 0 -6.0617 8.8882 -3.4051 C 0 0 0 0 0 0 -5.8829 10.2407 -4.0094 C 0 0 0 0 0 0 -4.8845 10.8183 -4.7450 C 0 0 0 0 0 0 -5.3014 12.1524 -5.0100 C 0 0 0 0 0 0 -6.5221 12.2907 -4.4128 C 0 0 0 0 0 0 -6.8885 11.1341 -3.7960 O 0 0 0 0 0 0 -0.3620 5.2552 -0.0754 C 0 0 0 0 0 0 0.5383 6.0862 0.4437 N 0 0 0 0 0 0 -0.1816 3.7978 -0.0529 C 0 0 0 0 0 0 -1.2904 2.9246 -0.0113 C 0 0 0 0 0 0 -1.0980 1.5305 -0.0003 C 0 0 0 0 0 0 0.2034 0.9949 -0.0301 C 0 0 0 0 0 0 1.3286 1.8545 -0.0673 C 0 0 0 0 0 0 1.1190 3.2478 -0.0768 C 0 0 0 0 0 0 2.6358 1.4201 -0.0971 O 0 0 0 0 0 0 2.8782 0.0215 -0.0709 C 0 0 0 0 0 0 0.9259 8.4161 1.7375 H 0 0 0 0 0 0 1.6540 8.5831 0.1258 H 0 0 0 0 0 0 0.1127 9.3863 0.4929 H 0 0 0 0 0 0 -3.1413 4.7814 -1.6207 H 0 0 0 0 0 0 -4.1530 9.1730 -2.5515 H 0 0 0 0 0 0 -6.3138 8.1701 -4.1875 H 0 0 0 0 0 0 -6.8948 8.8924 -2.7004 H 0 0 0 0 0 0 -3.9697 10.3363 -5.0582 H 0 0 0 0 0 0 -4.7769 12.9148 -5.5680 H 0 0 0 0 0 0 -7.2324 13.1015 -4.3324 H 0 0 0 0 0 0 -2.2952 3.3176 0.0270 H 0 0 0 0 0 0 -1.9516 0.8691 0.0344 H 0 0 0 0 0 0 0.3115 -0.0787 -0.0207 H 0 0 0 0 0 0 1.9746 3.9074 -0.1044 H 0 0 0 0 0 0 3.9532 -0.1573 -0.0912 H 0 0 0 0 0 0 2.4856 -0.4342 0.8390 H 0 0 0 0 0 0 2.4453 -0.4743 -0.9408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04035124 > -3.60985 > 0.000104778 > 1 > ZINC04035124-2438 $$$$ ZINC04036990 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.0403 4.3613 0.4466 C 0 0 0 0 0 0 1.0967 3.6165 0.8134 C 0 0 0 0 0 0 1.1175 2.2201 0.6260 C 0 0 0 0 0 0 -0.0022 1.5567 0.0727 C 0 0 0 0 0 0 -1.1384 2.3127 -0.2941 C 0 0 0 0 0 0 -1.1581 3.7087 -0.1070 C 0 0 0 0 0 0 0.0094 0.0936 -0.1499 C 0 0 0 0 0 0 1.1548 -0.5995 -0.3691 C 0 0 0 0 0 0 1.1201 -2.0478 -0.5315 C 0 0 0 0 0 0 2.1011 -2.7535 -0.7477 O 0 0 0 0 0 0 -0.1015 -2.5983 -0.4241 N 0 0 0 0 0 0 -1.2687 -1.8747 -0.1748 C 0 0 0 0 0 0 -1.2128 -0.5887 -0.0408 N 0 0 0 0 0 0 -0.1396 -3.5939 -0.5305 H 0 0 0 0 0 0 -2.7573 -2.9257 -0.0738 S 0 0 0 0 0 0 -2.1377 -4.6195 -0.3475 C 0 0 0 0 0 0 -3.2190 -5.7041 -0.3079 C 0 0 0 0 0 0 -4.3984 -5.3605 -0.4010 O 0 0 0 0 0 0 -2.8845 -7.0104 -0.1575 N 0 0 0 0 0 0 -3.9294 -8.0087 0.1227 C 0 0 0 0 0 0 -3.1927 -9.3043 0.5187 C 0 0 0 0 0 0 -1.7551 -8.9659 0.2539 C 0 0 0 0 0 0 -1.6060 -7.6385 -0.1441 C 0 0 0 0 0 0 -0.3242 -7.1519 -0.4962 C 0 0 0 0 0 0 0.7853 -8.0193 -0.3938 C 0 0 0 0 0 0 0.6200 -9.3546 0.0367 C 0 0 0 0 0 0 -0.6623 -9.8431 0.3591 C 0 0 0 0 0 0 -0.0561 5.4320 0.5912 H 0 0 0 0 0 0 1.9534 4.1161 1.2418 H 0 0 0 0 0 0 1.9949 1.6675 0.9260 H 0 0 0 0 0 0 -2.0006 1.8225 -0.7230 H 0 0 0 0 0 0 -2.0323 4.2773 -0.3891 H 0 0 0 0 0 0 2.1078 -0.0981 -0.4404 H 0 0 0 0 0 0 -1.6599 -4.6559 -1.3259 H 0 0 0 0 0 0 -1.4053 -4.8295 0.4315 H 0 0 0 0 0 0 -4.6016 -7.6799 0.9174 H 0 0 0 0 0 0 -4.5262 -8.1624 -0.7776 H 0 0 0 0 0 0 -3.5134 -10.1580 -0.0794 H 0 0 0 0 0 0 -3.3309 -9.5402 1.5744 H 0 0 0 0 0 0 -0.1430 -6.1562 -0.8604 H 0 0 0 0 0 0 1.7713 -7.6622 -0.6556 H 0 0 0 0 0 0 1.4779 -10.0081 0.1068 H 0 0 0 0 0 0 -0.7999 -10.8680 0.6728 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 33 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 9 10 2 0 0 0 11 14 1 0 0 0 11 12 1 0 0 0 12 15 1 0 0 0 12 13 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04036990 > 5.70793 > 0.000124458 > 1 > ZINC04036990-2439 $$$$ ZINC04036990 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.3679 4.3721 0.1347 C 0 0 0 0 0 0 0.7420 3.7639 0.7523 C 0 0 0 0 0 0 0.9219 2.3693 0.6648 C 0 0 0 0 0 0 -0.0129 1.5762 -0.0363 C 0 0 0 0 0 0 -1.1205 2.1914 -0.6606 C 0 0 0 0 0 0 -1.2976 3.5863 -0.5733 C 0 0 0 0 0 0 0.1695 0.1176 -0.1408 C 0 0 0 0 0 0 1.3835 -0.4592 -0.2700 C 0 0 0 0 0 0 1.5016 -1.9205 -0.3097 C 0 0 0 0 0 0 2.5948 -2.4641 -0.4496 O 0 0 0 0 0 0 0.3217 -2.6678 -0.1801 N 0 0 0 0 0 0 -0.8155 -2.0574 -0.0279 C 0 0 0 0 0 0 -0.9515 -0.6805 0.0076 N 0 0 0 0 0 0 -1.8388 -0.2299 0.1778 H 0 0 0 0 0 0 -2.4320 -2.8451 0.1663 S 0 0 0 0 0 0 -1.9468 -4.5964 0.0795 C 0 0 0 0 0 0 -3.0942 -5.5995 0.2077 C 0 0 0 0 0 0 -4.2419 -5.1660 0.3378 O 0 0 0 0 0 0 -2.8562 -6.9363 0.1800 N 0 0 0 0 0 0 -3.9810 -7.8765 0.3207 C 0 0 0 0 0 0 -3.3780 -9.2933 0.2667 C 0 0 0 0 0 0 -1.9135 -9.0294 0.0819 C 0 0 0 0 0 0 -1.6366 -7.6630 0.0343 C 0 0 0 0 0 0 -0.2993 -7.2287 -0.1400 C 0 0 0 0 0 0 0.7228 -8.1956 -0.2589 C 0 0 0 0 0 0 0.4232 -9.5746 -0.2067 C 0 0 0 0 0 0 -0.9078 -10.0041 -0.0350 C 0 0 0 0 0 0 -0.5037 5.4422 0.2008 H 0 0 0 0 0 0 1.4560 4.3671 1.2943 H 0 0 0 0 0 0 1.7730 1.9135 1.1495 H 0 0 0 0 0 0 -1.8300 1.6020 -1.2231 H 0 0 0 0 0 0 -2.1440 4.0548 -1.0545 H 0 0 0 0 0 0 2.2772 0.1409 -0.3568 H 0 0 0 0 0 0 -1.4541 -4.7503 -0.8800 H 0 0 0 0 0 0 -1.2336 -4.7756 0.8835 H 0 0 0 0 0 0 -4.5006 -7.7102 1.2659 H 0 0 0 0 0 0 -4.7000 -7.7287 -0.4869 H 0 0 0 0 0 0 -3.7717 -9.8715 -0.5699 H 0 0 0 0 0 0 -3.5525 -9.8447 1.1913 H 0 0 0 0 0 0 -0.0006 -6.1961 -0.1905 H 0 0 0 0 0 0 1.7466 -7.8760 -0.3920 H 0 0 0 0 0 0 1.2165 -10.3023 -0.2995 H 0 0 0 0 0 0 -1.1469 -11.0570 0.0051 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 33 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 12 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04036990 > 17.0945 > 0.000132251 > 1 > ZINC04036990-2440 $$$$ ZINC04036990 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.2188 4.3515 -0.1551 C 0 0 0 0 0 0 0.9345 3.7040 -0.6342 C 0 0 0 0 0 0 1.0213 2.2979 -0.5946 C 0 0 0 0 0 0 -0.0373 1.5132 -0.0785 C 0 0 0 0 0 0 -1.1898 2.1842 0.3952 C 0 0 0 0 0 0 -1.2834 3.5896 0.3592 C 0 0 0 0 0 0 0.0602 0.0367 -0.0262 C 0 0 0 0 0 0 1.2866 -0.6444 0.0864 C 0 0 0 0 0 0 1.2293 -2.0396 0.1212 C 0 0 0 0 0 0 2.3721 -2.7680 0.2338 O 0 0 0 0 0 0 0.0724 -2.7002 0.0494 N 0 0 0 0 0 0 -1.0246 -1.9624 -0.0515 C 0 0 0 0 0 0 -1.0956 -0.6438 -0.0903 N 0 0 0 0 0 0 3.1440 -2.2334 0.3042 H 0 0 0 0 0 0 -2.5829 -2.8094 -0.1396 S 0 0 0 0 0 0 -2.0366 -4.5451 -0.0682 C 0 0 0 0 0 0 -3.1506 -5.5879 -0.1225 C 0 0 0 0 0 0 -4.3203 -5.1999 -0.1695 O 0 0 0 0 0 0 -2.8597 -6.9146 -0.1202 N 0 0 0 0 0 0 -3.9537 -7.8970 -0.2023 C 0 0 0 0 0 0 -3.2934 -9.2891 -0.2124 C 0 0 0 0 0 0 -1.8318 -8.9698 -0.1090 C 0 0 0 0 0 0 -1.6060 -7.5943 -0.0564 C 0 0 0 0 0 0 -0.2790 -7.1095 0.0497 C 0 0 0 0 0 0 0.7852 -8.0364 0.0947 C 0 0 0 0 0 0 0.5371 -9.4255 0.0372 C 0 0 0 0 0 0 -0.7839 -9.9052 -0.0650 C 0 0 0 0 0 0 -0.2895 5.4295 -0.1861 H 0 0 0 0 0 0 1.7513 4.2861 -1.0364 H 0 0 0 0 0 0 1.9087 1.8198 -0.9801 H 0 0 0 0 0 0 -2.0150 1.6084 0.7904 H 0 0 0 0 0 0 -2.1743 4.0798 0.7247 H 0 0 0 0 0 0 2.2170 -0.1043 0.1577 H 0 0 0 0 0 0 -1.3678 -4.7100 -0.9124 H 0 0 0 0 0 0 -1.4878 -4.6775 0.8636 H 0 0 0 0 0 0 -4.6208 -7.7887 0.6544 H 0 0 0 0 0 0 -4.5429 -7.7381 -1.1072 H 0 0 0 0 0 0 -3.5007 -9.8298 -1.1364 H 0 0 0 0 0 0 -3.6144 -9.8976 0.6337 H 0 0 0 0 0 0 -0.0190 -6.0661 0.1014 H 0 0 0 0 0 0 1.8012 -7.6775 0.1750 H 0 0 0 0 0 0 1.3620 -10.1223 0.0732 H 0 0 0 0 0 0 -0.9841 -10.9661 -0.1077 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 33 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 15 1 0 0 0 12 13 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04036990 > -100.18 > 0.000108741 > 1 > ZINC04036990-2441 $$$$ ZINC04056371 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -1.5756 2.7712 -0.4942 C 0 0 0 0 0 0 -1.3292 1.3814 -0.6496 O 0 0 0 0 0 0 -0.0664 0.9062 -0.3670 C 0 0 0 0 0 0 1.0083 1.7169 0.0703 C 0 0 0 0 0 0 2.2651 1.1433 0.3352 C 0 0 0 0 0 0 2.4638 -0.2419 0.1674 C 0 0 0 0 0 0 3.7301 -0.8073 0.4363 C 0 0 0 0 0 0 3.8836 -2.1928 0.2556 C 0 0 0 0 0 0 5.0164 -3.0166 0.4447 C 0 0 0 0 0 0 4.5228 -4.2571 0.1030 C 0 0 0 0 0 0 3.1831 -4.2262 -0.2731 O 0 0 0 0 0 0 2.7703 -2.9124 -0.1779 C 0 0 0 0 0 0 1.5348 -2.4194 -0.4498 N 0 0 0 0 0 0 1.3965 -1.0812 -0.2724 C 0 0 0 0 0 0 0.1481 -0.4775 -0.5301 C 0 0 0 0 0 0 5.2163 -5.5560 0.0896 C 0 0 0 0 0 0 6.3985 -5.6522 0.4121 O 0 0 0 0 0 0 4.4775 -6.5995 -0.2929 N 0 0 0 0 0 0 4.9537 -7.9715 -0.3966 C 0 0 0 0 0 0 3.7790 -8.9471 -0.2517 C 0 0 2 0 0 0 3.3271 -8.8203 0.7340 H 0 0 0 0 0 0 4.2049 -10.4161 -0.4328 C 0 0 0 0 0 0 3.0819 -11.2671 -0.2326 O 0 0 0 0 0 0 1.9382 -10.8622 -0.8821 C 0 0 0 0 0 0 0.8769 -11.7761 -1.0283 C 0 0 0 0 0 0 -0.3005 -11.3950 -1.7011 C 0 0 0 0 0 0 -0.4205 -10.0948 -2.2291 C 0 0 0 0 0 0 0.6331 -9.1726 -2.0764 C 0 0 0 0 0 0 1.8078 -9.5445 -1.3948 C 0 0 0 0 0 0 2.8139 -8.6180 -1.2474 O 0 0 0 0 0 0 -1.4236 3.0901 0.5378 H 0 0 0 0 0 0 -0.9419 3.3647 -1.1544 H 0 0 0 0 0 0 -2.6124 2.9835 -0.7548 H 0 0 0 0 0 0 0.8939 2.7811 0.2101 H 0 0 0 0 0 0 3.0758 1.7749 0.6682 H 0 0 0 0 0 0 4.5578 -0.1997 0.7703 H 0 0 0 0 0 0 5.9982 -2.7096 0.7737 H 0 0 0 0 0 0 -0.6710 -1.0974 -0.8636 H 0 0 0 0 0 0 3.5167 -6.4193 -0.5520 H 0 0 0 0 0 0 5.4422 -8.1014 -1.3631 H 0 0 0 0 0 0 5.7021 -8.1765 0.3714 H 0 0 0 0 0 0 4.6208 -10.5831 -1.4275 H 0 0 0 0 0 0 4.9769 -10.6827 0.2894 H 0 0 0 0 0 0 0.9723 -12.7749 -0.6288 H 0 0 0 0 0 0 -1.1098 -12.1018 -1.8143 H 0 0 0 0 0 0 -1.3221 -9.8021 -2.7478 H 0 0 0 0 0 0 0.5379 -8.1730 -2.4745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 15 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 M END > ZINC04056371 > 20_R_30_22_19_21 > -5.8304 > 9.22205e-05 > 1 > 20_R_30_22_19_21 > 20_R_30_22_19_21 > ZINC04056371-2442 $$$$ ZINC04057033 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.6385 -2.9727 -7.3474 C 0 0 0 0 0 0 -3.5681 -3.2128 -6.2659 N 0 0 0 0 0 0 -3.4574 -2.9114 -4.9232 C 0 0 0 0 0 0 -4.5658 -3.3107 -4.2621 C 0 0 0 0 0 0 -4.5041 -3.0093 -2.8698 C 0 0 0 0 0 0 -3.3217 -2.3826 -2.5298 C 0 0 0 0 0 0 -2.2591 -2.1597 -3.9267 S 0 0 0 0 0 0 -2.8583 -1.9234 -1.2045 C 0 0 0 0 0 0 -3.4565 -2.2627 -0.1863 O 0 0 0 0 0 0 -1.8030 -1.1099 -1.1669 N 0 0 0 0 0 0 -1.2213 -0.5480 0.0364 C 0 0 0 0 0 0 -0.0175 0.3203 -0.2937 C 0 0 0 0 0 0 0.6958 0.9646 0.7322 C 0 0 0 0 0 0 1.8028 1.7592 0.3891 C 0 0 0 0 0 0 2.1521 1.8775 -0.9662 C 0 0 0 0 0 0 1.3805 1.1968 -1.9224 C 0 0 0 0 0 0 0.3176 0.4328 -1.6017 N 0 0 0 0 0 0 -5.3394 -3.8813 -5.3252 C 0 0 0 0 0 0 -4.7560 -3.8192 -6.5196 N 0 0 0 0 0 0 -6.6678 -4.4791 -5.1372 C 0 0 0 0 0 0 -7.0261 -5.0955 -3.9186 C 0 0 0 0 0 0 -8.3072 -5.6543 -3.7536 C 0 0 0 0 0 0 -9.2427 -5.6035 -4.8042 C 0 0 0 0 0 0 -8.9006 -4.9934 -6.0360 C 0 0 0 0 0 0 -7.6136 -4.4396 -6.1854 C 0 0 0 0 0 0 -9.7498 -4.8990 -7.1169 O 0 0 0 0 0 0 -11.0479 -5.4619 -7.0008 C 0 0 0 0 0 0 -3.0917 -2.3018 -8.0775 H 0 0 0 0 0 0 -1.7243 -2.5188 -6.9651 H 0 0 0 0 0 0 -2.3909 -3.9161 -7.8345 H 0 0 0 0 0 0 -5.2955 -3.2449 -2.1737 H 0 0 0 0 0 0 -1.3231 -0.8249 -2.0117 H 0 0 0 0 0 0 -0.9148 -1.3520 0.7071 H 0 0 0 0 0 0 -1.9676 0.0510 0.5601 H 0 0 0 0 0 0 0.4006 0.8528 1.7656 H 0 0 0 0 0 0 2.3736 2.2687 1.1518 H 0 0 0 0 0 0 2.9958 2.4787 -1.2708 H 0 0 0 0 0 0 1.6223 1.2669 -2.9727 H 0 0 0 0 0 0 -6.3165 -5.1568 -3.1073 H 0 0 0 0 0 0 -8.5726 -6.1267 -2.8190 H 0 0 0 0 0 0 -10.2148 -6.0423 -4.6409 H 0 0 0 0 0 0 -7.3479 -3.9736 -7.1235 H 0 0 0 0 0 0 -11.0015 -6.5358 -6.8151 H 0 0 0 0 0 0 -11.6212 -4.9810 -6.2072 H 0 0 0 0 0 0 -11.5892 -5.3124 -7.9349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04057033 > -48.604 > 8.35812e-05 > 1 > ZINC04057033-2443 $$$$ ZINC04058639 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -8.4975 5.5743 -5.4557 C 0 0 0 0 0 0 -7.0315 5.4816 -5.7511 C 0 0 0 0 0 0 -5.9492 5.3432 -4.8276 C 0 0 0 0 0 0 -5.5858 5.2307 -3.4551 C 0 0 0 0 0 0 -4.2183 5.1279 -3.2935 C 0 0 0 0 0 0 -3.3602 5.1311 -4.8397 S 0 0 0 0 0 0 -4.8791 5.3078 -5.6495 C 0 0 0 0 0 0 -5.2870 5.4268 -6.9626 N 0 0 0 0 0 0 -6.6425 5.5284 -7.0211 N 0 0 0 0 0 0 -4.4984 5.4230 -8.1827 C 0 0 0 0 0 0 -3.3670 6.4370 -8.1247 C 0 0 0 0 0 0 -3.6575 7.8120 -7.9974 C 0 0 0 0 0 0 -2.6128 8.7541 -7.9324 C 0 0 0 0 0 0 -1.2729 8.3254 -7.9973 C 0 0 0 0 0 0 -0.9783 6.9545 -8.1280 C 0 0 0 0 0 0 -2.0228 6.0116 -8.1925 C 0 0 0 0 0 0 -3.4305 4.9767 -2.0549 C 0 0 0 0 0 0 -3.9734 4.5767 -1.0282 O 0 0 0 0 0 0 -2.1493 5.3705 -2.0994 N 0 0 0 0 0 0 -1.1382 5.2075 -1.0565 C 0 0 0 0 0 0 -0.9201 3.7793 -0.5747 C 0 0 0 0 0 0 -1.6458 3.2570 0.5137 C 0 0 0 0 0 0 -1.3919 1.9368 0.9232 C 0 0 0 0 0 0 -0.4277 1.1901 0.2263 C 0 0 0 0 0 0 0.2734 1.6806 -0.8138 N 0 0 0 0 0 0 0.0251 2.9456 -1.2023 C 0 0 0 0 0 0 -8.9100 6.5152 -5.8195 H 0 0 0 0 0 0 -9.0440 4.7620 -5.9347 H 0 0 0 0 0 0 -8.6882 5.5182 -4.3842 H 0 0 0 0 0 0 -6.3040 5.2289 -2.6483 H 0 0 0 0 0 0 -4.1099 4.4161 -8.3364 H 0 0 0 0 0 0 -5.1434 5.6523 -9.0322 H 0 0 0 0 0 0 -4.6856 8.1433 -7.9442 H 0 0 0 0 0 0 -2.8405 9.8057 -7.8341 H 0 0 0 0 0 0 -0.4717 9.0488 -7.9503 H 0 0 0 0 0 0 0.0496 6.6262 -8.1815 H 0 0 0 0 0 0 -1.7863 4.9619 -8.2922 H 0 0 0 0 0 0 -1.8343 5.7516 -2.9780 H 0 0 0 0 0 0 -1.4195 5.8279 -0.2037 H 0 0 0 0 0 0 -0.1925 5.6081 -1.4231 H 0 0 0 0 0 0 -2.3865 3.8557 1.0240 H 0 0 0 0 0 0 -1.9329 1.5013 1.7499 H 0 0 0 0 0 0 -0.2112 0.1717 0.5135 H 0 0 0 0 0 0 0.6037 3.3062 -2.0401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 M END > ZINC04058639 > -22.6984 > 7.65448e-05 > 1 > ZINC04058639-2444 $$$$ ZINC04059309 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.3692 2.5591 1.2685 C 0 0 0 0 0 0 2.5289 1.2045 0.3999 S 0 0 0 0 0 0 0.8690 1.8046 0.4750 C 0 0 0 0 0 0 0.4982 3.0143 0.9156 N 0 0 0 0 0 0 -0.8858 3.0682 0.7894 N 0 0 0 0 0 0 -1.2526 1.8846 0.2842 C 0 0 0 0 0 0 -0.1911 1.0939 0.0645 N 0 0 0 0 0 0 -0.1863 -0.2041 -0.4836 C 0 0 0 0 0 0 -0.1088 -0.3741 -1.8820 C 0 0 0 0 0 0 -0.1175 -1.6701 -2.4339 C 0 0 0 0 0 0 -0.2048 -2.7951 -1.5904 C 0 0 0 0 0 0 -0.2808 -2.6250 -0.1939 C 0 0 0 0 0 0 -0.2704 -1.3305 0.3604 C 0 0 0 0 0 0 -2.6797 1.5098 -0.0095 C 0 0 0 0 0 0 -3.4864 1.5268 1.2098 N 0 0 0 0 0 0 -3.1681 0.9521 2.3758 C 0 0 0 0 0 0 -2.2665 0.1266 2.4989 O 0 0 0 0 0 0 -4.0651 1.3046 3.5255 C 0 0 0 0 0 0 -4.5643 2.6192 3.6828 C 0 0 0 0 0 0 -5.3956 2.9380 4.7750 C 0 0 0 0 0 0 -5.7264 1.9497 5.7216 C 0 0 0 0 0 0 -5.2182 0.6441 5.5819 C 0 0 0 0 0 0 -4.3859 0.3253 4.4908 C 0 0 0 0 0 0 2.9660 2.6759 2.2749 H 0 0 0 0 0 0 4.4358 2.3512 1.3465 H 0 0 0 0 0 0 3.2398 3.4989 0.7311 H 0 0 0 0 0 0 -0.0355 0.4856 -2.5324 H 0 0 0 0 0 0 -0.0530 -1.8019 -3.5044 H 0 0 0 0 0 0 -0.2092 -3.7896 -2.0135 H 0 0 0 0 0 0 -0.3453 -3.4864 0.4551 H 0 0 0 0 0 0 -0.3286 -1.2045 1.4328 H 0 0 0 0 0 0 -3.0886 2.2208 -0.7269 H 0 0 0 0 0 0 -2.7360 0.5202 -0.4632 H 0 0 0 0 0 0 -4.2738 2.1527 1.2295 H 0 0 0 0 0 0 -4.2985 3.3963 2.9805 H 0 0 0 0 0 0 -5.7719 3.9441 4.8927 H 0 0 0 0 0 0 -6.3604 2.1954 6.5614 H 0 0 0 0 0 0 -5.4611 -0.1124 6.3142 H 0 0 0 0 0 0 -3.9899 -0.6760 4.3919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC04059309 > -7.03377 > 0.000116693 > 1 > ZINC04059309-2445 $$$$ ZINC04059313 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.4263 4.8561 5.0542 C 0 0 0 0 0 0 0.8574 3.5593 4.9522 O 0 0 0 0 0 0 -0.4567 3.3913 5.3381 C 0 0 0 0 0 0 -1.2175 4.3880 5.9996 C 0 0 0 0 0 0 -2.5505 4.1361 6.3798 C 0 0 0 0 0 0 -3.1399 2.8878 6.1082 C 0 0 0 0 0 0 -2.3960 1.8914 5.4514 C 0 0 0 0 0 0 -1.0630 2.1428 5.0665 C 0 0 0 0 0 0 -0.3276 1.1381 4.4037 N 0 0 0 0 0 0 0.6574 0.3784 4.9054 C 0 0 0 0 0 0 1.1545 -0.4537 3.9828 N 0 0 0 0 0 0 0.4371 -0.2000 2.8188 N 0 0 0 0 0 0 -0.4408 0.7662 3.1218 C 0 0 0 0 0 0 -1.5971 1.4882 1.9964 S 0 0 0 0 0 0 -1.2663 0.4611 0.5366 C 0 0 0 0 0 0 1.1530 0.4372 6.3234 C 0 0 0 0 0 0 0.8466 -0.8030 7.0347 N 0 0 0 0 0 0 -0.3347 -1.4320 7.0582 C 0 0 0 0 0 0 -1.3852 -0.9165 6.6831 O 0 0 0 0 0 0 -0.3161 -2.7966 7.6814 C 0 0 0 0 0 0 0.7698 -3.6787 7.4701 C 0 0 0 0 0 0 0.7668 -4.9622 8.0519 C 0 0 0 0 0 0 -0.3237 -5.3766 8.8402 C 0 0 0 0 0 0 -1.4162 -4.5112 9.0396 C 0 0 0 0 0 0 -1.4141 -3.2285 8.4570 C 0 0 0 0 0 0 2.4313 4.8414 4.6327 H 0 0 0 0 0 0 0.8461 5.5924 4.4961 H 0 0 0 0 0 0 1.5102 5.1734 6.0943 H 0 0 0 0 0 0 -0.8008 5.3557 6.2317 H 0 0 0 0 0 0 -3.1220 4.9022 6.8840 H 0 0 0 0 0 0 -4.1608 2.6912 6.4029 H 0 0 0 0 0 0 -2.8451 0.9292 5.2478 H 0 0 0 0 0 0 -1.4499 -0.5904 0.7594 H 0 0 0 0 0 0 -0.2301 0.5727 0.2161 H 0 0 0 0 0 0 -1.9154 0.7575 -0.2866 H 0 0 0 0 0 0 2.2311 0.5952 6.3105 H 0 0 0 0 0 0 0.7101 1.2778 6.8568 H 0 0 0 0 0 0 1.6252 -1.3165 7.4114 H 0 0 0 0 0 0 1.6024 -3.3868 6.8461 H 0 0 0 0 0 0 1.5970 -5.6334 7.8851 H 0 0 0 0 0 0 -0.3277 -6.3623 9.2827 H 0 0 0 0 0 0 -2.2594 -4.8322 9.6342 H 0 0 0 0 0 0 -2.2591 -2.5700 8.6045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC04059313 > -11.8538 > 6.92348e-05 > 1 > ZINC04059313-2446 $$$$ ZINC04059358 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -7.6972 -1.6263 0.9190 C 0 0 0 0 0 0 -7.6215 -0.1482 1.9703 S 0 0 0 0 0 0 -6.8354 0.9625 0.8438 C 0 0 0 0 0 0 -6.5849 0.7122 -0.4485 N 0 0 0 0 0 0 -5.9701 1.8523 -0.9547 N 0 0 0 0 0 0 -5.8907 2.7095 0.0700 C 0 0 0 0 0 0 -6.4305 2.1942 1.1848 N 0 0 0 0 0 0 -6.5491 2.8119 2.4456 C 0 0 0 0 0 0 -5.5378 2.6457 3.4141 C 0 0 0 0 0 0 -5.6535 3.2782 4.6669 C 0 0 0 0 0 0 -6.7797 4.0745 4.9538 C 0 0 0 0 0 0 -7.7920 4.2383 3.9876 C 0 0 0 0 0 0 -7.6776 3.6082 2.7330 C 0 0 0 0 0 0 -5.2778 4.0791 -0.0356 C 0 0 0 0 0 0 -3.8742 3.9838 -0.4309 N 0 0 0 0 0 0 -2.9478 3.2101 0.1474 C 0 0 0 0 0 0 -3.1093 2.6651 1.2369 O 0 0 0 0 0 0 -1.6692 3.0808 -0.6324 C 0 0 0 0 0 0 -1.7594 2.6791 -1.9858 C 0 0 0 0 0 0 -0.6058 2.5252 -2.7738 C 0 0 0 0 0 0 0.6590 2.7695 -2.2151 C 0 0 0 0 0 0 0.7747 3.1643 -0.8676 C 0 0 0 0 0 0 -0.3852 3.3220 -0.0585 C 0 0 0 0 0 0 -0.2101 3.7307 1.2893 C 0 0 0 0 0 0 1.0744 3.9658 1.8152 C 0 0 0 0 0 0 2.2103 3.8010 1.0044 C 0 0 0 0 0 0 2.0592 3.4014 -0.3350 C 0 0 0 0 0 0 -8.1442 -2.4550 1.4673 H 0 0 0 0 0 0 -8.3003 -1.4357 0.0309 H 0 0 0 0 0 0 -6.6964 -1.9219 0.6027 H 0 0 0 0 0 0 -4.6716 2.0354 3.1981 H 0 0 0 0 0 0 -4.8771 3.1492 5.4072 H 0 0 0 0 0 0 -6.8684 4.5561 5.9173 H 0 0 0 0 0 0 -8.6582 4.8443 4.2110 H 0 0 0 0 0 0 -8.4593 3.7318 1.9972 H 0 0 0 0 0 0 -5.3503 4.6127 0.9123 H 0 0 0 0 0 0 -5.8289 4.6553 -0.7785 H 0 0 0 0 0 0 -3.6188 4.3849 -1.3182 H 0 0 0 0 0 0 -2.7247 2.4629 -2.4233 H 0 0 0 0 0 0 -0.6906 2.2103 -3.8040 H 0 0 0 0 0 0 1.5419 2.6465 -2.8254 H 0 0 0 0 0 0 -1.0520 3.8692 1.9506 H 0 0 0 0 0 0 1.1858 4.2713 2.8455 H 0 0 0 0 0 0 3.1960 3.9797 1.4089 H 0 0 0 0 0 0 2.9367 3.2772 -0.9525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04059358 > 2.13451 > 7.49853e-05 > 1 > ZINC04059358-2447 $$$$ ZINC04059434 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.4760 4.0846 -1.6123 C 0 0 0 0 0 0 -1.6138 2.7919 -1.0401 O 0 0 0 0 0 0 -0.6930 2.4000 -0.0879 C 0 0 0 0 0 0 0.3462 3.2323 0.3990 C 0 0 0 0 0 0 1.2302 2.7649 1.3904 C 0 0 0 0 0 0 1.0805 1.4686 1.9153 C 0 0 0 0 0 0 0.0530 0.6341 1.4398 C 0 0 0 0 0 0 -0.8154 1.0875 0.4205 C 0 0 0 0 0 0 -1.8994 0.3139 -0.0686 N 0 0 0 0 0 0 -1.9354 -0.9664 -0.5266 C 0 0 0 0 0 0 -0.6741 -2.0688 -0.4790 S 0 0 0 0 0 0 -3.1977 -1.2573 -0.9690 N 0 0 0 0 0 0 -3.9561 -0.2600 -1.7613 C 0 0 0 0 0 0 -4.7589 -0.9002 -2.9029 C 0 0 0 0 0 0 -5.5963 -1.9403 -2.3631 N 0 0 0 0 0 0 -6.8513 -2.3206 -2.7992 C 0 0 0 0 0 0 -7.2634 -3.3581 -2.0121 C 0 0 0 0 0 0 -6.2229 -3.6290 -1.0793 C 0 0 0 0 0 0 -5.2033 -2.7468 -1.3145 C 0 0 0 0 0 0 -3.8474 -2.5682 -0.6797 C 0 0 2 0 0 0 -3.2097 -3.3265 -1.1363 H 0 0 0 0 0 0 -3.9051 -2.8872 0.8145 C 0 0 0 0 0 0 -3.4011 -4.1112 1.3006 C 0 0 0 0 0 0 -3.4485 -4.4016 2.6783 C 0 0 0 0 0 0 -4.0050 -3.4766 3.5922 C 0 0 0 0 0 0 -4.5168 -2.2549 3.0961 C 0 0 0 0 0 0 -4.4693 -1.9630 1.7190 C 0 0 0 0 0 0 -4.0525 -3.7809 5.0372 N 0 3 0 0 0 0 -4.5274 -2.9373 5.7916 O 0 0 0 0 0 0 -3.6141 -4.8621 5.4176 O 0 5 0 0 0 0 -2.2552 4.2325 -2.3598 H 0 0 0 0 0 0 -1.5883 4.8675 -0.8609 H 0 0 0 0 0 0 -0.5137 4.1989 -2.1133 H 0 0 0 0 0 0 0.4853 4.2376 0.0330 H 0 0 0 0 0 0 2.0195 3.4059 1.7562 H 0 0 0 0 0 0 1.7503 1.1133 2.6853 H 0 0 0 0 0 0 -0.0608 -0.3523 1.8656 H 0 0 0 0 0 0 -2.7165 0.8598 -0.2890 H 0 0 0 0 0 0 -4.6375 0.2653 -1.0909 H 0 0 0 0 0 0 -3.2916 0.4892 -2.1959 H 0 0 0 0 0 0 -4.0968 -1.3404 -3.6498 H 0 0 0 0 0 0 -5.3807 -0.1581 -3.4051 H 0 0 0 0 0 0 -7.3374 -1.8204 -3.6248 H 0 0 0 0 0 0 -8.2087 -3.8744 -2.1007 H 0 0 0 0 0 0 -6.2175 -4.3939 -0.3157 H 0 0 0 0 0 0 -2.9671 -4.8283 0.6181 H 0 0 0 0 0 0 -3.0517 -5.3414 3.0347 H 0 0 0 0 0 0 -4.9527 -1.5367 3.7755 H 0 0 0 0 0 0 -4.8742 -1.0304 1.3533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC04059434 > 20_S_12_19_22_21 > 36.4573 > 7.40942e-05 > 1 > 20_S_12_19_22_21 > 20_S_12_19_22_21 > ZINC04059434-2448 $$$$ ZINC04061611 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.3161 2.4347 1.1126 C 0 0 0 0 0 0 -3.9312 2.9542 -0.2795 C 0 0 0 0 0 0 -3.0539 4.1160 -0.2050 N 0 0 0 0 0 0 -1.7222 4.1634 0.0242 C 0 0 0 0 0 0 -1.2431 5.4115 0.0420 N 0 0 0 0 0 0 -2.3180 6.2354 -0.1868 N 0 0 0 0 0 0 -3.3669 5.4234 -0.3227 C 0 0 0 0 0 0 -5.0193 5.9773 -0.6195 S 0 0 0 0 0 0 -4.7670 7.7721 -0.4875 C 0 0 0 0 0 0 -6.0899 8.4901 -0.6844 C 0 0 0 0 0 0 -6.6408 8.6484 -1.9691 C 0 0 0 0 0 0 -7.8642 9.3271 -2.0991 C 0 0 0 0 0 0 -8.4863 9.8180 -0.9386 C 0 0 0 0 0 0 -7.9656 9.6711 0.2945 N 0 0 0 0 0 0 -6.7937 9.0183 0.4145 C 0 0 0 0 0 0 -0.8680 2.9932 0.2420 C 0 0 0 0 0 0 -0.7254 1.8206 -0.4568 C 0 0 0 0 0 0 0.2075 1.0253 0.1896 N 0 0 0 0 0 0 0.4939 0.1140 -0.1372 H 0 0 0 0 0 0 0.6912 1.6600 1.3160 C 0 0 0 0 0 0 0.0250 2.9209 1.3719 C 0 0 0 0 0 0 0.3541 3.7722 2.4551 C 0 0 0 0 0 0 1.2959 3.3873 3.4316 C 0 0 0 0 0 0 1.9347 2.1357 3.3482 C 0 0 0 0 0 0 1.6314 1.2666 2.2842 C 0 0 0 0 0 0 -4.9752 1.5696 1.0363 H 0 0 0 0 0 0 -3.4366 2.1311 1.6820 H 0 0 0 0 0 0 -4.8400 3.1993 1.6878 H 0 0 0 0 0 0 -4.8276 3.2118 -0.8435 H 0 0 0 0 0 0 -3.4359 2.1720 -0.8522 H 0 0 0 0 0 0 -4.3458 8.0147 0.4895 H 0 0 0 0 0 0 -4.0523 8.1038 -1.2421 H 0 0 0 0 0 0 -6.1356 8.2556 -2.8395 H 0 0 0 0 0 0 -8.3206 9.4686 -3.0672 H 0 0 0 0 0 0 -9.4274 10.3440 -1.0026 H 0 0 0 0 0 0 -6.4064 8.9178 1.4179 H 0 0 0 0 0 0 -1.2106 1.4974 -1.3669 H 0 0 0 0 0 0 -0.1223 4.7397 2.5247 H 0 0 0 0 0 0 1.5314 4.0593 4.2455 H 0 0 0 0 0 0 2.6577 1.8463 4.0984 H 0 0 0 0 0 0 2.1206 0.3071 2.2159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC04061611 > -9.53759 > 7.8321e-05 > 1 > ZINC04061611-2449 $$$$ ZINC04061637 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -5.1517 0.8708 6.5428 C 0 0 0 0 0 0 -4.8835 1.2832 5.2142 O 0 0 0 0 0 0 -3.7083 0.9609 4.6592 C 0 0 0 0 0 0 -2.8168 0.3170 5.2143 O 0 0 0 0 0 0 -3.5879 1.4818 3.2285 C 0 0 0 0 0 0 -1.9583 1.1483 2.4858 S 0 0 0 0 0 0 -2.2487 1.8474 0.8948 C 0 0 0 0 0 0 -3.3906 2.4158 0.4999 N 0 0 0 0 0 0 -3.1768 2.8365 -0.8054 N 0 0 0 0 0 0 -1.9188 2.4986 -1.1219 C 0 0 0 0 0 0 -1.3284 1.8812 -0.0811 N 0 0 0 0 0 0 -0.0045 1.3962 -0.0139 C 0 0 0 0 0 0 1.0789 2.3014 -0.0225 C 0 0 0 0 0 0 2.4007 1.8171 0.0275 C 0 0 0 0 0 0 2.6427 0.4316 0.0878 C 0 0 0 0 0 0 1.5637 -0.4725 0.0983 C 0 0 0 0 0 0 0.2401 0.0070 0.0464 C 0 0 0 0 0 0 3.9128 -0.0313 0.1308 F 0 0 0 0 0 0 -1.3043 2.7604 -2.4312 C 0 0 0 0 0 0 -0.3536 2.0667 -3.1389 C 0 0 0 0 0 0 -0.0891 2.7403 -4.3195 N 0 0 0 0 0 0 0.5721 2.4220 -5.0130 H 0 0 0 0 0 0 -0.8530 3.8856 -4.4070 C 0 0 0 0 0 0 -1.6394 3.9270 -3.2157 C 0 0 0 0 0 0 -2.5132 5.0334 -3.0687 C 0 0 0 0 0 0 -2.6010 6.0392 -4.0532 C 0 0 0 0 0 0 -1.8126 5.9657 -5.2166 C 0 0 0 0 0 0 -0.9329 4.8828 -5.3948 C 0 0 0 0 0 0 -5.1233 -0.2166 6.6254 H 0 0 0 0 0 0 -4.4207 1.2909 7.2351 H 0 0 0 0 0 0 -6.1422 1.2100 6.8453 H 0 0 0 0 0 0 -3.7719 2.5561 3.2254 H 0 0 0 0 0 0 -4.3633 1.0160 2.6202 H 0 0 0 0 0 0 0.9004 3.3663 -0.0705 H 0 0 0 0 0 0 3.2329 2.5056 0.0209 H 0 0 0 0 0 0 1.7562 -1.5340 0.1496 H 0 0 0 0 0 0 -0.5835 -0.6928 0.0593 H 0 0 0 0 0 0 0.1517 1.1435 -2.8904 H 0 0 0 0 0 0 -3.1308 5.1034 -2.1850 H 0 0 0 0 0 0 -3.2805 6.8689 -3.9142 H 0 0 0 0 0 0 -1.8848 6.7387 -5.9692 H 0 0 0 0 0 0 -0.3261 4.8226 -6.2851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 27 2 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC04061637 > 12.8842 > 9.23331e-05 > 1 > ZINC04061637-2450 $$$$ ZINC04063013 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 5.4016 5.3025 -0.0402 C 0 0 0 0 0 0 5.0038 3.9556 -0.4437 N 0 0 0 0 0 0 6.0785 3.1650 -1.0392 C 0 0 0 0 0 0 3.7395 3.4833 -0.2842 C 0 0 0 0 0 0 2.8137 4.1477 0.5551 C 0 0 0 0 0 0 1.5040 3.6566 0.7216 C 0 0 0 0 0 0 1.0878 2.4821 0.0620 C 0 0 0 0 0 0 1.9991 1.8223 -0.7929 C 0 0 0 0 0 0 3.3087 2.3154 -0.9579 C 0 0 0 0 0 0 -0.3164 1.9798 0.2427 C 0 0 0 0 0 0 -1.2406 2.7680 0.4323 O 0 0 0 0 0 0 -0.4266 0.6408 0.2686 N 0 0 0 0 0 0 -1.5880 -0.1681 0.3955 C 0 0 0 0 0 0 -2.9008 0.3004 0.1541 C 0 0 0 0 0 0 -4.0007 -0.5697 0.2819 C 0 0 0 0 0 0 -3.8180 -1.9222 0.6467 C 0 0 0 0 0 0 -2.5031 -2.3888 0.8752 C 0 0 0 0 0 0 -1.4011 -1.5210 0.7472 C 0 0 0 0 0 0 -4.9822 -2.8070 0.7743 C 0 0 0 0 0 0 -6.2228 -2.4635 0.3905 N 0 0 0 0 0 0 -7.1046 -3.5073 0.6437 C 0 0 0 0 0 0 -8.4921 -3.5575 0.3909 C 0 0 0 0 0 0 -9.2132 -4.7232 0.7251 C 0 0 0 0 0 0 -8.5257 -5.8110 1.3047 C 0 0 0 0 0 0 -7.2002 -5.8208 1.5696 N 0 0 0 0 0 0 -6.5372 -4.6733 1.2320 C 0 0 0 0 0 0 -4.8136 -4.4333 1.4747 S 0 0 0 0 0 0 5.5285 5.3547 1.0419 H 0 0 0 0 0 0 6.3395 5.6099 -0.5042 H 0 0 0 0 0 0 4.6472 6.0336 -0.3343 H 0 0 0 0 0 0 5.9722 3.1337 -2.1243 H 0 0 0 0 0 0 7.0632 3.5739 -0.8093 H 0 0 0 0 0 0 6.0633 2.1420 -0.6610 H 0 0 0 0 0 0 3.0916 5.0416 1.0918 H 0 0 0 0 0 0 0.8135 4.1850 1.3643 H 0 0 0 0 0 0 1.7010 0.9432 -1.3450 H 0 0 0 0 0 0 3.9706 1.7881 -1.6274 H 0 0 0 0 0 0 0.4537 0.1549 0.2314 H 0 0 0 0 0 0 -3.0924 1.3226 -0.1371 H 0 0 0 0 0 0 -4.9947 -0.1887 0.0960 H 0 0 0 0 0 0 -2.3181 -3.4167 1.1478 H 0 0 0 0 0 0 -0.4092 -1.9083 0.9293 H 0 0 0 0 0 0 -8.9836 -2.7055 -0.0536 H 0 0 0 0 0 0 -10.2764 -4.7857 0.5416 H 0 0 0 0 0 0 -9.0624 -6.7124 1.5674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC04063013 > 24.3329 > 9.34098e-05 > 1 > ZINC04063013-2451 $$$$ ZINC04063069 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -9.8237 -1.2314 2.2557 C 0 0 0 0 0 0 -9.5791 -2.7218 2.0044 C 0 0 0 0 0 0 -8.1805 -2.9291 1.8430 O 0 0 0 0 0 0 -7.7177 -4.2166 1.6529 C 0 0 0 0 0 0 -6.3275 -4.4625 1.5680 C 0 0 0 0 0 0 -5.8990 -5.7886 1.3581 C 0 0 0 0 0 0 -6.8562 -6.8073 1.2146 C 0 0 0 0 0 0 -8.2137 -6.4621 1.3024 C 0 0 0 0 0 0 -8.6377 -5.2026 1.5101 N 0 0 0 0 0 0 -5.3222 -3.3637 1.7475 C 0 0 0 0 0 0 -5.3539 -2.6445 2.7428 O 0 0 0 0 0 0 -4.4188 -3.2743 0.7542 N 0 0 0 0 0 0 -3.3170 -2.3862 0.6000 C 0 0 0 0 0 0 -3.1968 -1.1716 1.3160 C 0 0 0 0 0 0 -2.0930 -0.3243 1.1077 C 0 0 0 0 0 0 -1.0865 -0.6628 0.1785 C 0 0 0 0 0 0 -1.2142 -1.8692 -0.5464 C 0 0 0 0 0 0 -2.3176 -2.7261 -0.3448 C 0 0 0 0 0 0 -2.4074 -4.0115 -1.1514 C 0 0 0 0 0 0 0.0558 0.2373 -0.0192 C 0 0 0 0 0 0 0.1159 1.4831 0.4797 N 0 0 0 0 0 0 1.3210 2.0784 0.1273 C 0 0 0 0 0 0 1.7794 3.3746 0.4457 C 0 0 0 0 0 0 3.0466 3.7913 -0.0137 C 0 0 0 0 0 0 3.8242 2.8981 -0.7815 C 0 0 0 0 0 0 3.4385 1.6469 -1.1173 N 0 0 0 0 0 0 2.2052 1.2806 -0.6533 C 0 0 0 0 0 0 1.4764 -0.2902 -0.9506 S 0 0 0 0 0 0 -9.3012 -0.8981 3.1527 H 0 0 0 0 0 0 -9.4676 -0.6311 1.4185 H 0 0 0 0 0 0 -10.8859 -1.0270 2.3894 H 0 0 0 0 0 0 -10.1166 -3.0384 1.1092 H 0 0 0 0 0 0 -9.9543 -3.3045 2.8474 H 0 0 0 0 0 0 -4.8463 -6.0282 1.3134 H 0 0 0 0 0 0 -6.5608 -7.8337 1.0542 H 0 0 0 0 0 0 -8.9796 -7.2168 1.2014 H 0 0 0 0 0 0 -4.5239 -3.9527 0.0202 H 0 0 0 0 0 0 -3.9441 -0.8568 2.0286 H 0 0 0 0 0 0 -2.0245 0.5959 1.6699 H 0 0 0 0 0 0 -0.4651 -2.1475 -1.2718 H 0 0 0 0 0 0 -3.2920 -4.0015 -1.7887 H 0 0 0 0 0 0 -1.5363 -4.1408 -1.7944 H 0 0 0 0 0 0 -2.4599 -4.8759 -0.4887 H 0 0 0 0 0 0 1.1563 4.0296 1.0354 H 0 0 0 0 0 0 3.4196 4.7790 0.2173 H 0 0 0 0 0 0 4.7979 3.2006 -1.1418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC04063069 > -3.55834 > 7.6006e-05 > 1 > ZINC04063069-2452 $$$$ ZINC04070804 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.8406 3.1557 -0.1379 C 0 0 0 0 0 0 1.1298 1.8574 -0.3246 C 0 0 0 0 0 0 -0.1776 1.4631 -0.3330 C 0 0 0 0 0 0 -0.1656 0.0510 -0.5001 C 0 0 0 0 0 0 1.0849 -0.3655 -0.6623 N 0 0 0 0 0 0 1.9079 0.7648 -0.5399 O 0 0 0 0 0 0 -1.2821 -0.8940 -0.5875 C 0 0 0 0 0 0 -2.2057 -0.7510 -1.6464 C 0 0 0 0 0 0 -3.2975 -1.6318 -1.7720 C 0 0 0 0 0 0 -3.4739 -2.6659 -0.8341 C 0 0 0 0 0 0 -2.5623 -2.8114 0.2291 C 0 0 0 0 0 0 -1.4701 -1.9299 0.3602 C 0 0 0 0 0 0 -0.4032 -2.1360 1.7057 Cl 0 0 0 0 0 0 -1.3893 2.3104 -0.1243 C 0 0 0 0 0 0 -2.3413 1.9001 0.5326 O 0 0 0 0 0 0 -1.3829 3.4902 -0.7558 N 0 0 0 0 0 0 -2.5384 4.3791 -0.8465 C 0 0 0 0 0 0 -3.1373 4.3477 -2.2622 C 0 0 2 0 0 0 -2.3803 4.6764 -2.9766 H 0 0 0 0 0 0 -4.3814 5.2465 -2.3924 C 0 0 0 0 0 0 -4.8344 5.2376 -3.7414 O 0 0 0 0 0 0 -4.9184 3.9834 -4.3011 C 0 0 0 0 0 0 -5.6626 3.8116 -5.4841 C 0 0 0 0 0 0 -5.7804 2.5359 -6.0695 C 0 0 0 0 0 0 -5.1515 1.4261 -5.4724 C 0 0 0 0 0 0 -4.3960 1.5941 -4.2957 C 0 0 0 0 0 0 -4.2639 2.8692 -3.7132 C 0 0 0 0 0 0 -3.5055 3.0064 -2.5738 O 0 0 0 0 0 0 1.3254 3.7822 0.5900 H 0 0 0 0 0 0 2.8552 2.9894 0.2252 H 0 0 0 0 0 0 1.9062 3.7000 -1.0794 H 0 0 0 0 0 0 -2.0727 0.0471 -2.3620 H 0 0 0 0 0 0 -4.0005 -1.5117 -2.5838 H 0 0 0 0 0 0 -4.3113 -3.3429 -0.9243 H 0 0 0 0 0 0 -2.7022 -3.5983 0.9556 H 0 0 0 0 0 0 -0.5848 3.7068 -1.3291 H 0 0 0 0 0 0 -3.3035 4.1158 -0.1131 H 0 0 0 0 0 0 -2.2157 5.3908 -0.6004 H 0 0 0 0 0 0 -5.1805 4.9071 -1.7314 H 0 0 0 0 0 0 -4.1443 6.2731 -2.1125 H 0 0 0 0 0 0 -6.1520 4.6615 -5.9365 H 0 0 0 0 0 0 -6.3579 2.4089 -6.9739 H 0 0 0 0 0 0 -5.2457 0.4464 -5.9181 H 0 0 0 0 0 0 -3.9098 0.7449 -3.8404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC04070804 > 18_R_28_20_17_19 > 10.7703 > 0.000156039 > 1 > 18_R_28_20_17_19 > 18_R_28_20_17_19 > ZINC04070804-2453 $$$$ ZINC04075768 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.7116 13.4197 1.4995 C 0 0 0 0 0 0 2.4849 13.1615 0.0025 C 0 0 0 0 0 0 3.1497 11.9384 -0.4385 N 0 0 0 0 0 0 2.6408 10.6283 -0.2167 C 0 0 0 0 0 0 1.4751 10.1509 0.4122 C 0 0 0 0 0 0 1.2494 8.7523 0.4688 C 0 0 0 0 0 0 2.1772 7.8200 -0.0888 C 0 0 0 0 0 0 3.3496 8.2968 -0.7308 C 0 0 0 0 0 0 3.5023 9.6846 -0.7486 C 0 0 0 0 0 0 4.5465 10.3924 -1.3026 C 0 0 0 0 0 0 5.5838 9.6717 -1.9229 C 0 0 0 0 0 0 5.5005 8.2560 -1.9440 C 0 0 0 0 0 0 4.3991 7.5761 -1.3558 C 0 0 0 0 0 0 4.3271 11.8528 -1.1064 C 0 0 0 0 0 0 5.0735 12.7555 -1.4837 O 0 0 0 0 0 0 1.9741 6.4135 -0.0668 N 0 0 0 0 0 0 1.1594 5.6622 0.6914 C 0 0 0 0 0 0 0.3900 6.0994 1.5441 O 0 0 0 0 0 0 1.2342 4.1525 0.4502 C 0 0 0 0 0 0 2.2392 3.8688 -0.5251 O 0 0 0 0 0 0 2.4518 2.5546 -0.8762 C 0 0 0 0 0 0 3.4439 2.3078 -1.8470 C 0 0 0 0 0 0 3.7296 0.9943 -2.2674 C 0 0 0 0 0 0 3.0218 -0.0895 -1.7172 C 0 0 0 0 0 0 2.0293 0.1427 -0.7475 C 0 0 0 0 0 0 1.7429 1.4565 -0.3266 C 0 0 0 0 0 0 3.3696 -1.6985 -2.2299 Cl 0 0 0 0 0 0 2.2079 14.3332 1.8164 H 0 0 0 0 0 0 2.3275 12.6011 2.1089 H 0 0 0 0 0 0 3.7732 13.5335 1.7227 H 0 0 0 0 0 0 2.8506 14.0101 -0.5787 H 0 0 0 0 0 0 1.4183 13.0826 -0.2093 H 0 0 0 0 0 0 0.7595 10.8351 0.8442 H 0 0 0 0 0 0 0.3413 8.4148 0.9449 H 0 0 0 0 0 0 6.4198 10.1928 -2.3678 H 0 0 0 0 0 0 6.2895 7.6862 -2.4137 H 0 0 0 0 0 0 4.3748 6.4974 -1.3875 H 0 0 0 0 0 0 2.5660 5.8646 -0.6726 H 0 0 0 0 0 0 0.2567 3.8077 0.1096 H 0 0 0 0 0 0 1.4659 3.6620 1.3969 H 0 0 0 0 0 0 3.9922 3.1338 -2.2752 H 0 0 0 0 0 0 4.4916 0.8166 -3.0119 H 0 0 0 0 0 0 1.4869 -0.6909 -0.3261 H 0 0 0 0 0 0 0.9745 1.5906 0.4193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC04075768 > 60.3892 > 9.36719e-05 > 1 > ZINC04075768-2454 $$$$ ZINC04077624 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -4.2273 -10.2431 -0.0281 C 0 0 0 0 0 0 -4.1214 -8.7356 0.0732 C 0 0 0 0 0 0 -4.8523 -8.0383 1.0537 C 0 0 0 0 0 0 -4.7498 -6.6376 1.1426 C 0 0 0 0 0 0 -3.9179 -5.9154 0.2606 C 0 0 0 0 0 0 -3.1914 -6.6179 -0.7370 C 0 0 0 0 0 0 -3.2965 -8.0233 -0.8193 C 0 0 0 0 0 0 -2.3065 -5.8931 -1.7375 C 0 0 0 0 0 0 -3.8601 -4.4572 0.4046 C 0 0 0 0 0 0 -4.9204 -3.5835 0.4502 C 0 0 0 0 0 0 -4.4232 -1.9258 0.6559 S 0 0 0 0 0 0 -2.7553 -2.4864 0.6910 C 0 0 0 0 0 0 -2.6279 -3.8054 0.5546 N 0 0 0 0 0 0 -1.5868 -1.7162 0.8469 N 0 0 0 0 0 0 -1.4748 -0.3880 0.9800 C 0 0 0 0 0 0 -2.4277 0.3898 0.9793 O 0 0 0 0 0 0 -0.0810 0.0055 1.1214 C 0 0 0 0 0 0 0.2113 1.3169 1.2649 C 0 0 0 0 0 0 1.5931 1.7737 1.4108 C 0 0 0 0 0 0 1.8674 2.9662 1.5407 O 0 0 0 0 0 0 2.6240 0.7120 1.3908 C 0 0 0 0 0 0 3.9952 1.0231 1.5237 C 0 0 0 0 0 0 4.9576 -0.0053 1.5022 C 0 0 0 0 0 0 4.5513 -1.3446 1.3481 C 0 0 0 0 0 0 3.1840 -1.6560 1.2154 C 0 0 0 0 0 0 2.2157 -0.6322 1.2358 C 0 0 0 0 0 0 0.8899 -0.9754 1.1030 O 0 0 0 0 0 0 -4.4799 -10.6834 0.9369 H 0 0 0 0 0 0 -5.0012 -10.5183 -0.7450 H 0 0 0 0 0 0 -3.2828 -10.6770 -0.3576 H 0 0 0 0 0 0 -5.4913 -8.5722 1.7422 H 0 0 0 0 0 0 -5.3077 -6.1115 1.9032 H 0 0 0 0 0 0 -2.7427 -8.5605 -1.5759 H 0 0 0 0 0 0 -1.3842 -5.5669 -1.2566 H 0 0 0 0 0 0 -2.0415 -6.5378 -2.5755 H 0 0 0 0 0 0 -2.8142 -5.0169 -2.1414 H 0 0 0 0 0 0 -5.9688 -3.8233 0.3666 H 0 0 0 0 0 0 -0.7216 -2.2320 0.8624 H 0 0 0 0 0 0 -0.5624 2.0716 1.2769 H 0 0 0 0 0 0 4.3093 2.0511 1.6424 H 0 0 0 0 0 0 6.0066 0.2346 1.6042 H 0 0 0 0 0 0 5.2890 -2.1340 1.3319 H 0 0 0 0 0 0 2.8771 -2.6851 1.0977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC04077624 > -26.0315 > 0.000109874 > 1 > ZINC04077624-2455 $$$$ ZINC04088390 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.5469 9.6263 -0.1658 C 0 0 0 0 0 0 -0.2488 8.1756 -0.3665 C 0 0 0 0 0 0 0.3619 7.5666 -1.4460 C 0 0 0 0 0 0 0.5112 6.1838 -1.2667 N 0 0 0 0 0 0 0.0174 5.7530 -0.1089 C 0 0 0 0 0 0 -0.6741 7.0290 0.8811 S 0 0 0 0 0 0 0.0981 4.3779 0.1852 N 0 0 0 0 0 0 -0.3133 3.7327 1.2861 C 0 0 0 0 0 0 -0.8527 4.2778 2.2480 O 0 0 0 0 0 0 -0.0841 2.2143 1.2939 C 0 0 2 0 0 0 -1.0510 1.7334 1.1375 H 0 0 0 0 0 0 0.5287 1.7264 2.6223 C 0 0 0 0 0 0 0.6521 0.3072 2.6019 O 0 0 0 0 0 0 1.1871 -0.2037 1.4423 C 0 0 0 0 0 0 1.6595 -1.5301 1.4382 C 0 0 0 0 0 0 2.2270 -2.0784 0.2716 C 0 0 0 0 0 0 2.3222 -1.2997 -0.8979 C 0 0 0 0 0 0 1.8409 0.0240 -0.9037 C 0 0 0 0 0 0 1.2619 0.5736 0.2566 C 0 0 0 0 0 0 0.7875 1.8640 0.2145 O 0 0 0 0 0 0 0.8512 8.1693 -2.6918 C 0 0 0 0 0 0 0.1103 9.1768 -3.3480 C 0 0 0 0 0 0 0.5886 9.7559 -4.5401 C 0 0 0 0 0 0 1.8137 9.3301 -5.0877 C 0 0 0 0 0 0 2.5576 8.3231 -4.4437 C 0 0 0 0 0 0 2.0766 7.7456 -3.2520 C 0 0 0 0 0 0 -1.5036 9.8913 -0.6154 H 0 0 0 0 0 0 -0.5964 9.8724 0.8952 H 0 0 0 0 0 0 0.2264 10.2517 -0.6127 H 0 0 0 0 0 0 0.5351 3.7975 -0.5147 H 0 0 0 0 0 0 -0.1021 2.0034 3.4678 H 0 0 0 0 0 0 1.5080 2.1777 2.7900 H 0 0 0 0 0 0 1.5925 -2.1242 2.3378 H 0 0 0 0 0 0 2.5925 -3.0952 0.2765 H 0 0 0 0 0 0 2.7607 -1.7185 -1.7922 H 0 0 0 0 0 0 1.9083 0.6172 -1.8036 H 0 0 0 0 0 0 -0.8364 9.5014 -2.9430 H 0 0 0 0 0 0 0.0133 10.5242 -5.0361 H 0 0 0 0 0 0 2.1810 9.7727 -6.0025 H 0 0 0 0 0 0 3.4967 7.9920 -4.8628 H 0 0 0 0 0 0 2.6510 6.9731 -2.7613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC04088390 > 10_S_20_8_12_11 > 6.40268 > 0.000102289 > 1 > 10_S_20_8_12_11 > 10_S_20_8_12_11 > ZINC04088390-2456 $$$$ ZINC04088569 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.0391 1.1213 -0.1673 C 0 0 0 0 0 0 -0.9040 1.6064 0.8490 O 0 0 0 0 0 0 -0.8708 2.9513 1.1445 C 0 0 0 0 0 0 -0.0322 3.8905 0.4996 C 0 0 0 0 0 0 -0.0640 5.2487 0.8695 C 0 0 0 0 0 0 -0.9353 5.7037 1.8907 C 0 0 0 0 0 0 -1.7771 4.7624 2.5302 C 0 0 0 0 0 0 -1.7358 3.4033 2.1573 C 0 0 0 0 0 0 -2.7003 5.1679 3.5815 C 0 0 0 0 0 0 -3.7002 6.0438 3.4604 N 0 0 0 0 0 0 -4.4093 6.2091 4.6496 C 0 0 0 0 0 0 -3.9660 5.4378 5.6984 C 0 0 0 0 0 0 -2.5913 4.4678 5.1893 S 0 0 0 0 0 0 -4.5057 5.4467 6.9461 N 0 0 0 0 0 0 -4.2524 4.6311 7.9821 C 0 0 0 0 0 0 -3.5703 3.6106 7.9319 O 0 0 0 0 0 0 -4.9920 4.9761 9.2434 C 0 0 0 0 0 0 -5.1888 6.3190 9.6417 C 0 0 0 0 0 0 -5.8757 6.6162 10.8373 C 0 0 0 0 0 0 -6.3666 5.5929 11.6743 C 0 0 0 0 0 0 -6.1402 4.2434 11.2701 C 0 0 0 0 0 0 -5.4580 3.9382 10.0774 C 0 0 0 0 0 0 -6.8236 3.1425 12.4650 S 0 0 0 0 0 0 -7.3463 4.5577 13.3801 C 0 0 0 0 0 0 -7.0545 5.7597 12.8718 N 0 0 0 0 0 0 -0.9920 7.0176 2.3094 O 0 0 0 0 0 0 -0.2183 7.9855 1.6170 C 0 0 0 0 0 0 -0.1832 0.0467 -0.2792 H 0 0 0 0 0 0 1.0083 1.2884 0.0873 H 0 0 0 0 0 0 -0.2565 1.5848 -1.1306 H 0 0 0 0 0 0 0.6492 3.5946 -0.2829 H 0 0 0 0 0 0 0.5997 5.9238 0.3528 H 0 0 0 0 0 0 -2.3831 2.6939 2.6519 H 0 0 0 0 0 0 -5.2334 6.9079 4.6545 H 0 0 0 0 0 0 -5.2007 6.1519 7.1256 H 0 0 0 0 0 0 -4.8035 7.1321 9.0428 H 0 0 0 0 0 0 -6.0266 7.6403 11.1415 H 0 0 0 0 0 0 -5.2852 2.9075 9.7991 H 0 0 0 0 0 0 -7.8816 4.4945 14.3171 H 0 0 0 0 0 0 0.8498 7.7905 1.7211 H 0 0 0 0 0 0 -0.4798 8.0234 0.5586 H 0 0 0 0 0 0 -0.4153 8.9706 2.0398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC04088569 > 14.189 > 7.63327e-05 > 1 > ZINC04088569-2457 $$$$ ZINC04088571 3D Structure written by MMmdl. 40 44 0 0 1 0 999 V2000 5.0789 0.0238 2.2985 C 0 0 0 0 0 0 6.2894 0.7352 2.3976 C 0 0 0 0 0 0 6.5095 1.8624 1.5834 C 0 0 0 0 0 0 5.5237 2.2780 0.6667 C 0 0 0 0 0 0 4.3008 1.5710 0.5638 C 0 0 0 0 0 0 4.0894 0.4410 1.3864 C 0 0 0 0 0 0 3.2790 2.0138 -0.3895 C 0 0 0 0 0 0 3.4642 2.9179 -1.4086 C 0 0 0 0 0 0 2.0025 3.2025 -2.3170 S 0 0 0 0 0 0 1.1789 2.0582 -1.2636 C 0 0 0 0 0 0 1.9634 1.5275 -0.3271 N 0 0 0 0 0 0 -0.1719 1.6617 -1.3096 N 0 0 0 0 0 0 -1.1299 2.0560 -2.1607 C 0 0 0 0 0 0 -0.9534 2.8536 -3.0803 O 0 0 0 0 0 0 -2.5156 1.4314 -1.9416 C 0 0 2 0 0 0 -2.6779 0.7006 -2.7354 H 0 0 0 0 0 0 -3.6391 2.4872 -1.9712 C 0 0 0 0 0 0 -4.9040 1.8458 -1.8362 O 0 0 0 0 0 0 -4.9620 0.9005 -0.8387 C 0 0 0 0 0 0 -6.2225 0.4541 -0.3976 C 0 0 0 0 0 0 -6.3170 -0.5014 0.6328 C 0 0 0 0 0 0 -5.1475 -1.0158 1.2251 C 0 0 0 0 0 0 -3.8834 -0.5821 0.7804 C 0 0 0 0 0 0 -3.7827 0.3645 -0.2576 C 0 0 0 0 0 0 -2.5336 0.7565 -0.6799 O 0 0 0 0 0 0 4.7429 3.5938 -1.7722 C 0 0 0 0 0 0 5.8351 3.7133 -0.3235 S 0 0 0 0 0 0 4.9068 -0.8411 2.9231 H 0 0 0 0 0 0 7.0483 0.4191 3.0987 H 0 0 0 0 0 0 7.4363 2.4118 1.6618 H 0 0 0 0 0 0 3.1635 -0.1112 1.3193 H 0 0 0 0 0 0 -0.4700 1.0081 -0.6012 H 0 0 0 0 0 0 -3.5105 3.2177 -1.1708 H 0 0 0 0 0 0 -3.6326 3.0375 -2.9129 H 0 0 0 0 0 0 -7.1190 0.8548 -0.8476 H 0 0 0 0 0 0 -7.2874 -0.8358 0.9705 H 0 0 0 0 0 0 -5.2195 -1.7461 2.0183 H 0 0 0 0 0 0 -2.9878 -0.9830 1.2313 H 0 0 0 0 0 0 4.5589 4.5925 -2.1689 H 0 0 0 0 0 0 5.2513 3.0226 -2.5491 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 27 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC04088571 > 15_S_25_13_17_16 > 3.50586 > 0.000108259 > 1 > 15_S_25_13_17_16 > 15_S_25_13_17_16 > ZINC04088571-2458 $$$$ ZINC04091495 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.7843 1.2967 0.2670 C 0 0 0 0 0 0 -1.8242 2.2420 0.1974 C 0 0 0 0 0 0 -1.5205 3.6158 0.1264 C 0 0 0 0 0 0 -0.1875 4.0694 0.1234 C 0 0 0 0 0 0 0.8509 3.1048 0.1940 C 0 0 0 0 0 0 0.5558 1.7273 0.2653 C 0 0 0 0 0 0 2.1865 3.5460 0.1917 C 0 0 0 0 0 0 2.4362 4.9259 0.1194 C 0 0 0 0 0 0 1.3501 5.8220 0.0518 C 0 0 0 0 0 0 0.0618 5.3925 0.0542 N 0 0 0 0 0 0 1.6007 7.3090 -0.0264 C 0 0 0 0 0 0 2.7410 7.7775 -0.0327 O 0 0 0 0 0 0 0.4822 8.0437 -0.0863 N 0 0 0 0 0 0 0.4260 9.3969 -0.1625 N 0 0 0 0 0 0 -0.7417 9.9314 -0.2109 C 0 0 0 0 0 0 -0.9340 11.3878 -0.2951 C 0 0 0 0 0 0 0.1597 12.2814 -0.3314 C 0 0 0 0 0 0 -0.0548 13.6711 -0.4103 C 0 0 0 0 0 0 -1.3647 14.1984 -0.4577 C 0 0 0 0 0 0 -2.4558 13.3014 -0.4211 C 0 0 0 0 0 0 -2.2430 11.9112 -0.3400 C 0 0 0 0 0 0 -1.5686 15.5342 -0.5325 N 0 0 0 0 0 0 -2.6526 16.1611 -1.2924 C 0 0 0 0 0 0 -3.4049 17.1978 -0.4376 C 0 0 0 0 0 0 -2.4867 18.1681 0.0552 O 0 0 0 0 0 0 -1.4908 17.5718 0.8804 C 0 0 0 0 0 0 -0.6850 16.5291 0.0796 C 0 0 0 0 0 0 -1.0151 0.2409 0.3216 H 0 0 0 0 0 0 -2.8541 1.9142 0.1985 H 0 0 0 0 0 0 -2.3171 4.3404 0.0731 H 0 0 0 0 0 0 1.3521 0.9995 0.3188 H 0 0 0 0 0 0 3.0055 2.8439 0.2441 H 0 0 0 0 0 0 3.4485 5.3104 0.1149 H 0 0 0 0 0 0 -0.3808 7.5150 -0.0716 H 0 0 0 0 0 0 -1.6335 9.3023 -0.1899 H 0 0 0 0 0 0 1.1735 11.9072 -0.3021 H 0 0 0 0 0 0 0.8040 14.3237 -0.4529 H 0 0 0 0 0 0 -3.4705 13.6685 -0.4321 H 0 0 0 0 0 0 -3.0970 11.2505 -0.3080 H 0 0 0 0 0 0 -2.2177 16.6593 -2.1600 H 0 0 0 0 0 0 -3.3517 15.4275 -1.6920 H 0 0 0 0 0 0 -3.9258 16.7145 0.3906 H 0 0 0 0 0 0 -4.1619 17.7014 -1.0391 H 0 0 0 0 0 0 -1.9573 17.1099 1.7522 H 0 0 0 0 0 0 -0.8268 18.3515 1.2539 H 0 0 0 0 0 0 0.0347 16.0573 0.7491 H 0 0 0 0 0 0 -0.1113 17.0247 -0.7048 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC04091495 > 24.2744 > 0.000105042 > 1 > ZINC04091495-2459 $$$$ ZINC04091631 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 6.4201 -13.8584 -2.0618 C 0 0 0 0 0 0 5.9773 -12.5157 -2.6658 C 0 0 0 0 0 0 4.4405 -12.4460 -2.7471 C 0 0 0 0 0 0 6.5917 -11.3306 -1.8842 C 0 0 0 0 0 0 6.4149 -9.9747 -2.5793 C 0 0 0 0 0 0 6.9230 -9.8206 -3.6868 O 0 0 0 0 0 0 5.6976 -9.0648 -1.8820 N 0 0 0 0 0 0 5.3457 -7.7752 -2.1556 C 0 0 0 0 0 0 5.7219 -6.8585 -3.5098 S 0 0 0 0 0 0 4.5798 -7.3354 -1.1168 N 0 0 0 0 0 0 4.0602 -6.0339 -0.8778 C 0 0 0 0 0 0 2.6957 -5.9090 -0.5453 C 0 0 0 0 0 0 2.1511 -4.6446 -0.2464 C 0 0 0 0 0 0 2.9656 -3.4914 -0.2597 C 0 0 0 0 0 0 4.3370 -3.6215 -0.5700 C 0 0 0 0 0 0 4.8842 -4.8853 -0.8659 C 0 0 0 0 0 0 2.3878 -2.1836 0.0459 C 0 0 0 0 0 0 1.1221 -1.9323 0.4170 N 0 0 0 0 0 0 1.1019 -0.5630 0.5788 C 0 0 0 0 0 0 2.3786 -0.0436 0.2964 C 0 0 0 0 0 0 3.2115 -1.0896 -0.0457 O 0 0 0 0 0 0 2.6312 1.3289 0.3850 C 0 0 0 0 0 0 1.5486 2.1403 0.7683 C 0 0 0 0 0 0 0.3041 1.5251 1.0323 C 0 0 0 0 0 0 0.0677 0.1941 0.9448 N 0 0 0 0 0 0 6.0702 -13.9724 -1.0353 H 0 0 0 0 0 0 6.0305 -14.6976 -2.6396 H 0 0 0 0 0 0 7.5071 -13.9496 -2.0552 H 0 0 0 0 0 0 6.3619 -12.4807 -3.6876 H 0 0 0 0 0 0 4.0416 -13.2930 -3.3070 H 0 0 0 0 0 0 3.9840 -12.4628 -1.7571 H 0 0 0 0 0 0 4.1029 -11.5437 -3.2587 H 0 0 0 0 0 0 7.6665 -11.4857 -1.7809 H 0 0 0 0 0 0 6.1930 -11.3018 -0.8698 H 0 0 0 0 0 0 5.3846 -9.4255 -1.0003 H 0 0 0 0 0 0 4.2454 -8.0275 -0.4681 H 0 0 0 0 0 0 2.0513 -6.7759 -0.5310 H 0 0 0 0 0 0 1.1003 -4.5563 -0.0074 H 0 0 0 0 0 0 4.9785 -2.7522 -0.5825 H 0 0 0 0 0 0 5.9379 -4.9643 -1.0937 H 0 0 0 0 0 0 3.6060 1.7407 0.1700 H 0 0 0 0 0 0 1.6619 3.2104 0.8592 H 0 0 0 0 0 0 -0.5400 2.1304 1.3281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 25 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 M END > ZINC04091631 > -9.15624 > 8.62042e-05 > 1 > ZINC04091631-2460 $$$$ ZINC04101736 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 1.8023 -0.3211 0.7670 C 0 0 0 0 0 0 0.4660 -0.7416 0.6056 C 0 0 0 0 0 0 -0.5240 0.1985 0.2621 C 0 0 0 0 0 0 -0.1470 1.5398 0.0833 C 0 0 0 0 0 0 1.1884 2.0029 0.2234 C 0 0 0 0 0 0 2.1566 1.0340 0.5818 C 0 0 0 0 0 0 1.1072 3.4145 -0.0479 C 0 0 0 0 0 0 -0.2120 3.7345 -0.2859 C 0 0 0 0 0 0 -0.9833 2.5944 -0.2313 O 0 0 0 0 0 0 -0.8854 5.0203 -0.5784 C 0 0 0 0 0 0 -0.2423 6.0706 -0.5718 O 0 0 0 0 0 0 -2.1972 4.9158 -0.8454 N 0 0 0 0 0 0 -3.1515 5.9185 -1.1746 C 0 0 0 0 0 0 -4.4058 5.4782 -1.6515 C 0 0 0 0 0 0 -5.4096 6.4062 -1.9906 C 0 0 0 0 0 0 -5.1699 7.7860 -1.8500 C 0 0 0 0 0 0 -3.9278 8.2365 -1.3678 C 0 0 0 0 0 0 -2.9227 7.3101 -1.0291 C 0 0 0 0 0 0 -3.7016 9.5634 -1.2262 F 0 0 0 0 0 0 2.1548 4.3773 -0.0297 N 0 0 0 0 0 0 3.4309 4.2222 -0.4082 C 0 0 0 0 0 0 3.9414 3.1465 -0.7093 O 0 0 0 0 0 0 4.2513 5.4786 -0.3732 C 0 0 0 0 0 0 3.6748 6.7403 -0.6997 C 0 0 0 0 0 0 4.4533 7.9207 -0.6795 C 0 0 0 0 0 0 5.8093 7.8052 -0.3380 C 0 0 0 0 0 0 6.3776 6.5859 -0.0353 C 0 0 0 0 0 0 5.6284 5.3994 -0.0482 C 0 0 0 0 0 0 7.6933 6.7560 0.2495 O 0 0 0 0 0 0 7.9409 8.1317 0.1125 C 0 0 0 0 0 0 6.7495 8.7797 -0.2532 O 0 0 0 0 0 0 2.5650 -1.0411 1.0323 H 0 0 0 0 0 0 0.2049 -1.7816 0.7487 H 0 0 0 0 0 0 -1.5538 -0.0996 0.1412 H 0 0 0 0 0 0 3.1853 1.3352 0.7094 H 0 0 0 0 0 0 -2.5220 3.9599 -0.8342 H 0 0 0 0 0 0 -4.6105 4.4232 -1.7672 H 0 0 0 0 0 0 -6.3648 6.0608 -2.3587 H 0 0 0 0 0 0 -5.9355 8.5031 -2.1076 H 0 0 0 0 0 0 -1.9899 7.7018 -0.6544 H 0 0 0 0 0 0 1.8755 5.3366 0.1253 H 0 0 0 0 0 0 2.6333 6.8150 -0.9804 H 0 0 0 0 0 0 4.0244 8.8810 -0.9248 H 0 0 0 0 0 0 6.0930 4.4518 0.1843 H 0 0 0 0 0 0 8.6957 8.2917 -0.6583 H 0 0 0 0 0 0 8.3011 8.5346 1.0598 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC04101736 > 37.9705 > 8.44893e-05 > 1 > ZINC04101736-2461 $$$$ ZINC04103147 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.1753 0.9093 -0.3332 C 0 0 0 0 0 0 -0.8126 1.4225 0.9393 C 0 0 0 0 0 0 -0.0081 1.6560 2.0890 C 0 0 0 0 0 0 -0.5817 2.1215 3.2479 C 0 0 0 0 0 0 -1.9220 2.3458 3.2514 N 0 0 0 0 0 0 -2.6882 2.1056 2.0976 C 0 0 0 0 0 0 -2.1261 1.6506 0.9671 N 0 0 0 0 0 0 -3.9718 2.4285 2.4379 C 0 0 0 0 0 0 -3.9017 2.8487 3.7922 C 0 0 0 0 0 0 -2.6869 2.8057 4.2971 N 0 0 0 0 0 0 -5.0334 3.3043 4.6169 C 0 0 0 0 0 0 -6.2677 3.6395 4.0145 C 0 0 0 0 0 0 -7.3571 4.0704 4.7984 C 0 0 0 0 0 0 -7.2249 4.1697 6.1952 C 0 0 0 0 0 0 -6.0031 3.8385 6.8080 C 0 0 0 0 0 0 -4.9145 3.4082 6.0230 C 0 0 0 0 0 0 -8.2711 4.5832 6.9474 F 0 0 0 0 0 0 0.1070 2.3688 4.3800 N 0 0 0 0 0 0 1.5297 2.2133 4.6235 C 0 0 0 0 0 0 1.9012 2.6143 6.0561 C 0 0 0 0 0 0 3.4037 2.4585 6.3324 C 0 0 0 0 0 0 3.7398 2.8345 7.6913 N 0 0 0 0 0 0 3.7761 4.1195 8.2191 C 0 0 0 0 0 0 4.1499 3.9946 9.5378 C 0 0 0 0 0 0 4.3510 2.6500 9.8375 N 0 0 0 0 0 0 4.0907 2.0223 8.6987 C 0 0 0 0 0 0 0.3012 -0.0550 -0.1571 H 0 0 0 0 0 0 0.5788 1.6108 -0.6899 H 0 0 0 0 0 0 -0.9200 0.7817 -1.1198 H 0 0 0 0 0 0 1.0579 1.4652 2.0484 H 0 0 0 0 0 0 -4.8367 2.3625 1.8020 H 0 0 0 0 0 0 -6.3851 3.5757 2.9439 H 0 0 0 0 0 0 -8.2963 4.3272 4.3314 H 0 0 0 0 0 0 -5.9036 3.9149 7.8805 H 0 0 0 0 0 0 -3.9820 3.1546 6.5057 H 0 0 0 0 0 0 -0.4912 2.7083 5.1279 H 0 0 0 0 0 0 1.8093 1.1745 4.4407 H 0 0 0 0 0 0 2.0808 2.8263 3.9085 H 0 0 0 0 0 0 1.6054 3.6493 6.2345 H 0 0 0 0 0 0 1.3398 2.0044 6.7659 H 0 0 0 0 0 0 3.7164 1.4266 6.1656 H 0 0 0 0 0 0 3.9854 3.0806 5.6512 H 0 0 0 0 0 0 3.5387 4.9963 7.6348 H 0 0 0 0 0 0 4.2898 4.7609 10.2870 H 0 0 0 0 0 0 4.1568 0.9485 8.5973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 26 45 1 0 0 0 M END > ZINC04103147 > -13.934 > 0.000106332 > 1 > ZINC04103147-2462 $$$$ ZINC04103147 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.1795 1.0202 -0.4069 C 0 0 0 0 0 0 -0.8010 1.5091 0.8832 C 0 0 0 0 0 0 0.0177 1.7324 2.0266 C 0 0 0 0 0 0 -0.5474 2.1783 3.1968 C 0 0 0 0 0 0 -1.8882 2.3933 3.2199 N 0 0 0 0 0 0 -2.6691 2.1606 2.0748 C 0 0 0 0 0 0 -2.1157 1.7254 0.9330 N 0 0 0 0 0 0 -3.9488 2.4677 2.4411 C 0 0 0 0 0 0 -3.8612 2.8727 3.7983 C 0 0 0 0 0 0 -2.6375 2.8372 4.2844 N 0 0 0 0 0 0 -4.9855 3.2991 4.6463 C 0 0 0 0 0 0 -6.3143 2.9856 4.2801 C 0 0 0 0 0 0 -7.3971 3.3959 5.0841 C 0 0 0 0 0 0 -7.1622 4.1271 6.2625 C 0 0 0 0 0 0 -5.8451 4.4484 6.6367 C 0 0 0 0 0 0 -4.7632 4.0366 5.8327 C 0 0 0 0 0 0 -8.2003 4.5205 7.0357 F 0 0 0 0 0 0 0.1440 2.4163 4.3302 N 0 0 0 0 0 0 1.5639 2.2578 4.5772 C 0 0 0 0 0 0 1.9107 2.6065 6.0298 C 0 0 0 0 0 0 3.4046 2.4313 6.3369 C 0 0 0 0 0 0 3.7145 2.7767 7.7283 N 0 0 0 0 0 0 4.0579 4.0117 8.2195 C 0 0 0 0 0 0 4.2443 3.8594 9.5707 C 0 0 0 0 0 0 3.6800 1.8804 8.7255 C 0 0 0 0 0 0 0.3033 0.0548 -0.2556 H 0 0 0 0 0 0 0.5656 1.7308 -0.7643 H 0 0 0 0 0 0 -0.9352 0.9025 -1.1848 H 0 0 0 0 0 0 1.0839 1.5505 1.9649 H 0 0 0 0 0 0 -4.8232 2.4163 1.8150 H 0 0 0 0 0 0 -6.5118 2.4198 3.3824 H 0 0 0 0 0 0 -8.4101 3.1508 4.8006 H 0 0 0 0 0 0 -5.6699 5.0123 7.5407 H 0 0 0 0 0 0 -3.7564 4.2926 6.1270 H 0 0 0 0 0 0 -0.4742 2.7451 5.0672 H 0 0 0 0 0 0 1.8472 1.2275 4.3547 H 0 0 0 0 0 0 2.1161 2.8996 3.8883 H 0 0 0 0 0 0 1.6149 3.6374 6.2326 H 0 0 0 0 0 0 1.3228 1.9775 6.7003 H 0 0 0 0 0 0 3.7206 1.4026 6.1537 H 0 0 0 0 0 0 4.0069 3.0687 5.6873 H 0 0 0 0 0 0 4.1403 4.8898 7.5885 H 0 0 0 0 0 0 4.5207 4.5795 10.3328 H 0 0 0 0 0 0 3.4333 0.8336 8.6374 H 0 0 0 0 0 0 4.0038 2.5373 9.8480 N 0 3 0 0 0 0 4.0585 2.1175 10.7715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 45 1 0 0 0 25 44 1 0 0 0 25 45 2 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04103147 > 18.7535 > 0.000106172 > 1 > ZINC04103147-2463 $$$$ ZINC04104150 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.2212 -0.0291 0.7527 C 0 0 0 0 0 0 3.1410 0.9262 0.2426 C 0 0 0 0 0 0 2.0143 0.8258 1.1012 O 0 0 0 0 0 0 0.9096 1.6002 0.8223 C 0 0 0 0 0 0 -0.1926 1.4701 1.6891 C 0 0 0 0 0 0 -1.3677 2.2169 1.4825 C 0 0 0 0 0 0 -1.4607 3.1091 0.3922 C 0 0 0 0 0 0 -0.3539 3.2545 -0.4731 C 0 0 0 0 0 0 0.8201 2.5058 -0.2634 C 0 0 0 0 0 0 -2.6538 3.8534 0.1675 N 0 0 0 0 0 0 -4.0160 3.2486 0.2035 C 0 0 1 0 0 0 -4.1971 2.6896 1.1216 H 0 0 0 0 0 0 -4.9013 4.4668 0.1715 C 0 0 0 0 0 0 -4.1196 5.5916 0.0917 C 0 0 0 0 0 0 -4.7011 6.8588 -0.0326 C 0 0 0 0 0 0 -6.1133 6.8837 -0.0877 C 0 0 0 0 0 0 -6.8323 5.6642 -0.0328 C 0 0 0 0 0 0 -6.2432 4.4492 0.0765 N 0 0 0 0 0 0 -2.6920 5.2109 0.1180 C 0 0 0 0 0 0 -1.7580 6.0126 0.0808 O 0 0 0 0 0 0 -4.2602 2.4451 -0.9925 N 0 0 0 0 0 0 -3.8468 1.2085 -1.3193 C 0 0 0 0 0 0 -3.9308 0.8072 -2.6686 C 0 0 0 0 0 0 -3.5011 -0.4765 -3.0574 C 0 0 0 0 0 0 -2.9908 -1.3691 -2.0977 C 0 0 0 0 0 0 -2.9168 -0.9805 -0.7481 C 0 0 0 0 0 0 -3.3483 0.3021 -0.3584 C 0 0 0 0 0 0 -2.5772 -2.6018 -2.4717 F 0 0 0 0 0 0 5.1096 0.0132 0.1227 H 0 0 0 0 0 0 4.5179 0.2262 1.7701 H 0 0 0 0 0 0 3.8606 -1.0579 0.7569 H 0 0 0 0 0 0 2.8668 0.6579 -0.7789 H 0 0 0 0 0 0 3.5265 1.9470 0.2379 H 0 0 0 0 0 0 -0.1301 0.7883 2.5245 H 0 0 0 0 0 0 -2.1882 2.0992 2.1742 H 0 0 0 0 0 0 -0.4017 3.9391 -1.3082 H 0 0 0 0 0 0 1.6387 2.6464 -0.9520 H 0 0 0 0 0 0 -4.1044 7.7576 -0.0944 H 0 0 0 0 0 0 -6.6414 7.8209 -0.1834 H 0 0 0 0 0 0 -7.9109 5.6664 -0.0886 H 0 0 0 0 0 0 -4.9170 2.8993 -1.6149 H 0 0 0 0 0 0 -4.3137 1.4814 -3.4205 H 0 0 0 0 0 0 -3.5593 -0.7796 -4.0919 H 0 0 0 0 0 0 -2.5305 -1.6700 -0.0128 H 0 0 0 0 0 0 -3.2991 0.5661 0.6849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04104150 > 11_S_10_21_13_12 > 3.70633 > 8.42099e-05 > 1 > 11_S_10_21_13_12 > 11_S_10_21_13_12 > ZINC04104150-2464 $$$$ ZINC04106935 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.2694 -1.5996 0.2449 C 0 0 0 0 0 0 5.2096 -2.5306 0.2020 C 0 0 0 0 0 0 3.8796 -2.0734 0.1212 C 0 0 0 0 0 0 3.6458 -0.6897 0.0855 C 0 0 0 0 0 0 4.6835 0.2739 0.1266 C 0 0 0 0 0 0 6.0088 -0.2113 0.2076 C 0 0 0 0 0 0 4.0366 1.5490 0.0700 C 0 0 0 0 0 0 2.6836 1.3049 -0.0005 C 0 0 0 0 0 0 2.4274 -0.0498 0.0079 O 0 0 0 0 0 0 1.5461 2.2445 -0.0786 C 0 0 0 0 0 0 1.7350 3.4607 -0.0879 O 0 0 0 0 0 0 0.3376 1.6690 -0.1358 N 0 0 0 0 0 0 -0.8379 2.3404 -0.2119 N 0 0 0 0 0 0 -1.9142 1.6397 -0.2583 C 0 0 0 0 0 0 -3.2474 2.2570 -0.3420 C 0 0 0 0 0 0 -3.4163 3.6592 -0.3803 C 0 0 0 0 0 0 -4.7048 4.2223 -0.4588 C 0 0 0 0 0 0 -5.8518 3.3985 -0.5037 C 0 0 0 0 0 0 -5.6786 1.9967 -0.4651 C 0 0 0 0 0 0 -4.3906 1.4318 -0.3845 C 0 0 0 0 0 0 -7.0891 3.9415 -0.5781 N 0 0 0 0 0 0 -8.1988 3.3619 -1.3384 C 0 0 0 0 0 0 -9.4795 3.2877 -0.4865 C 0 0 0 0 0 0 -9.8051 4.5852 0.0013 O 0 0 0 0 0 0 -8.7689 5.1067 0.8276 C 0 0 0 0 0 0 -7.4545 5.2232 0.0296 C 0 0 0 0 0 0 7.2902 -1.9524 0.3069 H 0 0 0 0 0 0 5.4190 -3.5914 0.2310 H 0 0 0 0 0 0 3.0527 -2.7652 0.0872 H 0 0 0 0 0 0 6.8280 0.4911 0.2410 H 0 0 0 0 0 0 4.5022 2.5231 0.0795 H 0 0 0 0 0 0 0.3022 0.6606 -0.1211 H 0 0 0 0 0 0 -1.8607 0.5498 -0.2358 H 0 0 0 0 0 0 -2.5574 4.3152 -0.3530 H 0 0 0 0 0 0 -4.7959 5.2970 -0.5030 H 0 0 0 0 0 0 -6.5323 1.3366 -0.4742 H 0 0 0 0 0 0 -4.2905 0.3569 -0.3509 H 0 0 0 0 0 0 -8.3831 3.9935 -2.2086 H 0 0 0 0 0 0 -7.9552 2.3766 -1.7341 H 0 0 0 0 0 0 -9.3540 2.5913 0.3443 H 0 0 0 0 0 0 -10.3096 2.9182 -1.0888 H 0 0 0 0 0 0 -8.6324 4.4678 1.7016 H 0 0 0 0 0 0 -9.0703 6.0870 1.1973 H 0 0 0 0 0 0 -6.6714 5.5781 0.7001 H 0 0 0 0 0 0 -7.5620 5.9712 -0.7571 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC04106935 > 37.962 > 6.66315e-05 > 1 > ZINC04106935-2465 $$$$ ZINC04107347 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -3.3313 -1.1852 0.9109 C 0 0 0 0 0 0 -4.3708 -1.0918 -0.0320 C 0 0 0 0 0 0 -4.4456 0.0258 -0.8842 C 0 0 0 0 0 0 -3.4876 1.0562 -0.8026 C 0 0 0 0 0 0 -2.4367 0.9674 0.1470 C 0 0 0 0 0 0 -2.3701 -0.1599 0.9997 C 0 0 0 0 0 0 -1.4084 2.0514 0.2873 C 0 0 0 0 0 0 -1.7446 3.2127 0.4998 O 0 0 0 0 0 0 -0.1472 1.6126 0.1645 N 0 0 0 0 0 0 1.0526 2.3459 0.2659 C 0 0 0 0 0 0 1.1953 3.6181 0.6416 N 0 0 0 0 0 0 2.5495 3.8629 0.6047 N 0 0 0 0 0 0 3.1273 2.7216 0.2139 C 0 0 0 0 0 0 2.2265 1.7230 -0.0069 O 0 0 0 0 0 0 4.5499 2.4456 0.0154 C 0 0 0 0 0 0 4.9913 1.1734 -0.4100 C 0 0 0 0 0 0 6.3641 0.9231 -0.5972 C 0 0 0 0 0 0 7.3140 1.9383 -0.3641 C 0 0 0 0 0 0 6.8798 3.2171 0.0656 C 0 0 0 0 0 0 5.5025 3.4603 0.2495 C 0 0 0 0 0 0 7.8645 4.3513 0.3134 C 0 0 0 0 0 0 9.3198 3.8825 0.4477 C 0 0 0 0 0 0 9.6780 2.8732 -0.6473 C 0 0 0 0 0 0 8.7905 1.6238 -0.5602 C 0 0 0 0 0 0 -3.6303 2.5042 -2.0365 Br 0 0 0 0 0 0 -3.2781 -2.0386 1.5727 H 0 0 0 0 0 0 -5.1130 -1.8742 -0.1013 H 0 0 0 0 0 0 -5.2411 0.0963 -1.6118 H 0 0 0 0 0 0 -1.5913 -0.2330 1.7459 H 0 0 0 0 0 0 -0.0413 0.6382 -0.0543 H 0 0 0 0 0 0 4.2805 0.3818 -0.5953 H 0 0 0 0 0 0 6.6875 -0.0561 -0.9199 H 0 0 0 0 0 0 5.1696 4.4374 0.5712 H 0 0 0 0 0 0 7.7823 5.0466 -0.5230 H 0 0 0 0 0 0 7.5702 4.9039 1.2067 H 0 0 0 0 0 0 9.9932 4.7397 0.4199 H 0 0 0 0 0 0 9.4584 3.4113 1.4218 H 0 0 0 0 0 0 9.5414 3.3456 -1.6211 H 0 0 0 0 0 0 10.7295 2.5911 -0.5849 H 0 0 0 0 0 0 8.9202 1.0159 -1.4564 H 0 0 0 0 0 0 9.1105 1.0093 0.2822 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC04107347 > 10.7458 > 7.71231e-05 > 1 > ZINC04107347-2466 $$$$ ZINC04107409 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -3.3124 -1.1912 0.8968 C 0 0 0 0 0 0 -4.3652 -1.0978 -0.0310 C 0 0 0 0 0 0 -4.4582 0.0247 -0.8749 C 0 0 0 0 0 0 -3.5046 1.0599 -0.8005 C 0 0 0 0 0 0 -2.4385 0.9708 0.1332 C 0 0 0 0 0 0 -2.3554 -0.1614 0.9784 C 0 0 0 0 0 0 -1.4108 2.0580 0.2658 C 0 0 0 0 0 0 -1.7471 3.2221 0.4635 O 0 0 0 0 0 0 -0.1492 1.6189 0.1481 N 0 0 0 0 0 0 1.0505 2.3529 0.2449 C 0 0 0 0 0 0 1.1922 3.6308 0.6011 N 0 0 0 0 0 0 2.5468 3.8743 0.5668 N 0 0 0 0 0 0 3.1257 2.7267 0.1966 C 0 0 0 0 0 0 2.2253 1.7254 -0.0133 O 0 0 0 0 0 0 4.5490 2.4468 0.0092 C 0 0 0 0 0 0 4.9916 1.1680 -0.3943 C 0 0 0 0 0 0 6.3651 0.9140 -0.5710 C 0 0 0 0 0 0 7.3146 1.9322 -0.3492 C 0 0 0 0 0 0 6.8791 3.2177 0.0585 C 0 0 0 0 0 0 5.5012 3.4645 0.2320 C 0 0 0 0 0 0 7.8634 4.3551 0.2934 C 0 0 0 0 0 0 9.3178 3.8875 0.4420 C 0 0 0 0 0 0 9.6806 2.8611 -0.6355 C 0 0 0 0 0 0 8.7919 1.6138 -0.5333 C 0 0 0 0 0 0 -3.6604 2.3828 -1.9045 Cl 0 0 0 0 0 0 -3.2456 -2.0482 1.5526 H 0 0 0 0 0 0 -5.1042 -1.8837 -0.0946 H 0 0 0 0 0 0 -5.2656 0.0946 -1.5896 H 0 0 0 0 0 0 -1.5664 -0.2358 1.7135 H 0 0 0 0 0 0 -0.0436 0.6422 -0.0604 H 0 0 0 0 0 0 4.2812 0.3739 -0.5705 H 0 0 0 0 0 0 6.6895 -0.0703 -0.8768 H 0 0 0 0 0 0 5.1674 4.4467 0.5369 H 0 0 0 0 0 0 7.7857 5.0373 -0.5541 H 0 0 0 0 0 0 7.5653 4.9216 1.1766 H 0 0 0 0 0 0 9.9919 4.7438 0.4041 H 0 0 0 0 0 0 9.4514 3.4314 1.4239 H 0 0 0 0 0 0 9.5489 3.3185 -1.6172 H 0 0 0 0 0 0 10.7316 2.5795 -0.5637 H 0 0 0 0 0 0 8.9254 0.9919 -1.4193 H 0 0 0 0 0 0 9.1074 1.0123 0.3201 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC04107409 > 10.7155 > 8.3133e-05 > 1 > ZINC04107409-2467 $$$$ ZINC04108167 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.7002 2.3501 2.9896 C 0 0 0 0 0 0 -0.0572 2.8557 1.7696 C 0 0 0 0 0 0 -1.3621 2.3621 1.5537 C 0 0 0 0 0 0 -2.1073 2.7959 0.4415 C 0 0 0 0 0 0 -1.5860 3.6820 -0.4244 N 0 0 0 0 0 0 -0.3399 4.1691 -0.2399 C 0 0 0 0 0 0 0.4811 3.7932 0.8446 C 0 0 0 0 0 0 1.8590 4.3936 0.9632 C 0 0 0 0 0 0 2.6411 4.1243 1.8735 O 0 0 0 0 0 0 2.2335 5.2812 -0.0057 O 0 0 0 0 0 0 1.4395 5.6531 -1.0660 C 0 0 0 0 0 0 0.1406 5.1318 -1.2396 C 0 0 0 0 0 0 -0.6291 5.5522 -2.3502 C 0 0 0 0 0 0 -0.1100 6.4793 -3.2742 C 0 0 0 0 0 0 1.1864 6.9953 -3.0951 C 0 0 0 0 0 0 1.9576 6.5817 -1.9928 C 0 0 0 0 0 0 -3.4012 2.2404 0.3185 N 0 0 0 0 0 0 -4.3476 2.4438 -0.6138 C 0 0 0 0 0 0 -4.2536 3.1930 -1.5844 O 0 0 0 0 0 0 -5.6423 1.6538 -0.4131 C 0 0 0 0 0 0 -5.5433 0.8507 0.7649 O 0 0 0 0 0 0 -6.6217 0.0658 1.1074 C 0 0 0 0 0 0 -7.8291 0.0004 0.3668 C 0 0 0 0 0 0 -8.8816 -0.8331 0.7942 C 0 0 0 0 0 0 -8.7424 -1.6076 1.9603 C 0 0 0 0 0 0 -7.5480 -1.5486 2.7008 C 0 0 0 0 0 0 -6.4956 -0.7157 2.2741 C 0 0 0 0 0 0 -10.0323 -2.6265 2.4806 Cl 0 0 0 0 0 0 1.6193 1.8454 2.6900 H 0 0 0 0 0 0 0.9564 3.1765 3.6533 H 0 0 0 0 0 0 0.1089 1.6386 3.5658 H 0 0 0 0 0 0 -1.7862 1.6499 2.2461 H 0 0 0 0 0 0 -1.6268 5.1595 -2.4941 H 0 0 0 0 0 0 -0.7090 6.7916 -4.1179 H 0 0 0 0 0 0 1.5884 7.7069 -3.8018 H 0 0 0 0 0 0 2.9532 6.9784 -1.8559 H 0 0 0 0 0 0 -3.6815 1.5854 1.0307 H 0 0 0 0 0 0 -6.4689 2.3611 -0.3298 H 0 0 0 0 0 0 -5.8060 1.0299 -1.2931 H 0 0 0 0 0 0 -7.9773 0.5777 -0.5331 H 0 0 0 0 0 0 -9.7996 -0.8796 0.2268 H 0 0 0 0 0 0 -7.4407 -2.1431 3.5961 H 0 0 0 0 0 0 -5.5823 -0.6771 2.8492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04108167 > -9.10509 > 9.53345e-05 > 1 > ZINC04108167-2468 $$$$ ZINC04108175 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.7076 3.0766 -1.3566 C 0 0 0 0 0 0 -6.0012 1.6730 -0.8446 C 0 0 0 0 0 0 -4.9056 0.8101 -0.6244 C 0 0 0 0 0 0 -5.1198 -0.4999 -0.1550 C 0 0 0 0 0 0 -6.3658 -0.9361 0.0983 N 0 0 0 0 0 0 -7.4307 -0.1317 -0.1089 C 0 0 0 0 0 0 -7.3141 1.1932 -0.5803 C 0 0 0 0 0 0 -8.5637 2.0143 -0.7743 C 0 0 0 0 0 0 -8.5570 3.1752 -1.1805 O 0 0 0 0 0 0 -9.7532 1.4130 -0.4733 O 0 0 0 0 0 0 -9.8757 0.1209 -0.0168 C 0 0 0 0 0 0 -8.7505 -0.7049 0.1856 C 0 0 0 0 0 0 -8.9396 -2.0270 0.6532 C 0 0 0 0 0 0 -10.2329 -2.5173 0.9172 C 0 0 0 0 0 0 -11.3509 -1.6878 0.7148 C 0 0 0 0 0 0 -11.1704 -0.3721 0.2485 C 0 0 0 0 0 0 -3.9539 -1.2765 0.0423 N 0 0 0 0 0 0 -3.8344 -2.5764 0.3657 C 0 0 0 0 0 0 -4.7585 -3.3738 0.5176 O 0 0 0 0 0 0 -2.4079 -3.0171 0.5327 C 0 0 0 0 0 0 -1.5807 -2.3158 1.4393 C 0 0 0 0 0 0 -0.2486 -2.7108 1.6454 C 0 0 0 0 0 0 0.2701 -3.8135 0.9473 C 0 0 0 0 0 0 -0.5438 -4.5215 0.0436 C 0 0 0 0 0 0 -1.8916 -4.1354 -0.1749 C 0 0 0 0 0 0 -2.7127 -4.7796 -1.0769 O 0 0 0 0 0 0 -2.3023 -6.0363 -1.5952 C 0 0 0 0 0 0 0.7465 -1.8410 2.7523 Cl 0 0 0 0 0 0 -6.1907 3.2435 -2.3199 H 0 0 0 0 0 0 -6.0674 3.8266 -0.6514 H 0 0 0 0 0 0 -4.6390 3.2417 -1.4934 H 0 0 0 0 0 0 -3.9033 1.1598 -0.8227 H 0 0 0 0 0 0 -8.0846 -2.6713 0.8093 H 0 0 0 0 0 0 -10.3625 -3.5293 1.2735 H 0 0 0 0 0 0 -12.3450 -2.0603 0.9159 H 0 0 0 0 0 0 -12.0297 0.2639 0.0921 H 0 0 0 0 0 0 -3.0819 -0.7996 -0.0973 H 0 0 0 0 0 0 -1.9719 -1.4797 2.0010 H 0 0 0 0 0 0 1.2947 -4.1165 1.1055 H 0 0 0 0 0 0 -0.1043 -5.3572 -0.4785 H 0 0 0 0 0 0 -1.4426 -5.9318 -2.2579 H 0 0 0 0 0 0 -2.0630 -6.7405 -0.7970 H 0 0 0 0 0 0 -3.1167 -6.4653 -2.1788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04108175 > 3.03678 > 9.33528e-05 > 1 > ZINC04108175-2469 $$$$ ZINC04111522 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.5140 6.4133 0.2774 C 0 0 0 0 0 0 0.4358 5.8647 -0.4424 C 0 0 0 0 0 0 0.3042 4.4670 -0.5601 C 0 0 0 0 0 0 1.2491 3.6041 0.0401 C 0 0 0 0 0 0 2.3262 4.1654 0.7612 C 0 0 0 0 0 0 2.4602 5.5624 0.8790 C 0 0 0 0 0 0 1.1131 2.1454 -0.0821 C 0 0 0 0 0 0 -0.1759 1.5372 0.0424 C 0 0 0 0 0 0 -0.1623 0.1730 -0.0660 C 0 0 0 0 0 0 1.4571 -0.4163 -0.3353 S 0 0 0 0 0 0 2.1035 1.2095 -0.3035 C 0 0 0 0 0 0 3.4740 1.4295 -0.4766 N 0 0 0 0 0 0 3.8921 2.1816 -1.6571 C 0 0 0 0 0 0 5.3413 2.6821 -1.5102 C 0 0 0 0 0 0 6.2066 1.5917 -1.2050 O 0 0 0 0 0 0 5.8527 0.9762 0.0302 C 0 0 0 0 0 0 4.4247 0.4039 -0.0538 C 0 0 0 0 0 0 -1.2796 -0.7892 -0.0036 C 0 0 0 0 0 0 -2.4408 -0.3881 -0.0174 O 0 0 0 0 0 0 -0.9751 -2.0860 0.0994 N 0 0 0 0 0 0 -1.9538 -3.1554 0.1882 C 0 0 0 0 0 0 -1.2981 -4.4974 0.2767 C 0 0 0 0 0 0 -1.7873 -5.7703 0.3749 C 0 0 0 0 0 0 -0.6586 -6.6351 0.4222 C 0 0 0 0 0 0 0.4398 -5.8268 0.3493 C 0 0 0 0 0 0 0.0686 -4.5205 0.2604 O 0 0 0 0 0 0 1.6155 7.4853 0.3676 H 0 0 0 0 0 0 -0.2906 6.5160 -0.9065 H 0 0 0 0 0 0 -0.5238 4.0615 -1.1233 H 0 0 0 0 0 0 3.0577 3.5190 1.2252 H 0 0 0 0 0 0 3.2894 5.9793 1.4320 H 0 0 0 0 0 0 -1.0750 2.1091 0.2187 H 0 0 0 0 0 0 3.8140 1.5351 -2.5323 H 0 0 0 0 0 0 3.2276 3.0284 -1.8320 H 0 0 0 0 0 0 5.4079 3.4437 -0.7313 H 0 0 0 0 0 0 5.6714 3.1496 -2.4380 H 0 0 0 0 0 0 5.9311 1.6990 0.8440 H 0 0 0 0 0 0 6.5635 0.1785 0.2464 H 0 0 0 0 0 0 4.1338 -0.0015 0.9163 H 0 0 0 0 0 0 4.4049 -0.4207 -0.7679 H 0 0 0 0 0 0 -0.0069 -2.3689 0.1179 H 0 0 0 0 0 0 -2.5856 -2.9944 1.0631 H 0 0 0 0 0 0 -2.6072 -3.1206 -0.6850 H 0 0 0 0 0 0 -2.8318 -6.0451 0.4084 H 0 0 0 0 0 0 -0.6506 -7.7129 0.4995 H 0 0 0 0 0 0 1.5055 -6.0068 0.3478 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 M END > ZINC04111522 > 16.6511 > 6.89724e-05 > 1 > ZINC04111522-2470 $$$$ ZINC04114308 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -1.2194 8.8355 3.7562 C 0 0 0 0 0 0 -2.4700 8.7179 2.9098 C 0 0 0 0 0 0 -2.6866 9.6145 1.8414 C 0 0 0 0 0 0 -3.8464 9.5013 1.0490 C 0 0 0 0 0 0 -4.7844 8.4874 1.3272 C 0 0 0 0 0 0 -4.5848 7.6031 2.4070 C 0 0 0 0 0 0 -3.4236 7.7179 3.1966 C 0 0 0 0 0 0 -6.2125 8.2870 0.2610 S 0 0 0 0 0 0 -6.5939 9.6067 -0.2659 O 0 0 0 0 0 0 -7.2015 7.4284 0.9334 O 0 0 0 0 0 0 -5.5325 7.4168 -1.0187 O 0 0 0 0 0 0 -5.1357 6.1304 -0.7676 C 0 0 0 0 0 0 -6.0257 5.0336 -0.9199 C 0 0 0 0 0 0 -5.5908 3.7100 -0.6504 C 0 0 0 0 0 0 -4.2673 3.4494 -0.2334 C 0 0 0 0 0 0 -3.3952 4.5425 -0.1288 C 0 0 0 0 0 0 -3.8040 5.8604 -0.3980 C 0 0 0 0 0 0 -2.7818 6.7497 -0.3008 N 0 0 0 0 0 0 -1.6306 5.8653 -0.3501 C 0 0 2 0 0 0 -1.5898 5.6090 -1.4159 H 0 0 0 0 0 0 -1.9969 4.6035 0.3972 C 0 0 2 0 0 0 -2.0334 4.7766 1.4743 H 0 0 0 0 0 0 -0.7639 3.8107 0.0747 C 0 0 0 0 0 0 -0.5877 2.4201 -0.0007 C 0 0 0 0 0 0 0.7187 1.9397 -0.2440 C 0 0 0 0 0 0 1.8043 2.8379 -0.3974 C 0 0 0 0 0 0 1.6080 4.2358 -0.3165 C 0 0 0 0 0 0 0.3072 4.7088 -0.0732 C 0 0 0 0 0 0 -0.1659 6.1625 -0.0278 C 0 0 0 0 0 0 -7.4565 5.2587 -1.3733 C 0 0 0 0 0 0 -1.4067 9.4783 4.6169 H 0 0 0 0 0 0 -0.9017 7.8580 4.1205 H 0 0 0 0 0 0 -0.3965 9.2626 3.1821 H 0 0 0 0 0 0 -1.9646 10.3888 1.6217 H 0 0 0 0 0 0 -4.0163 10.1717 0.2176 H 0 0 0 0 0 0 -5.3142 6.8307 2.6083 H 0 0 0 0 0 0 -3.2680 7.0342 4.0197 H 0 0 0 0 0 0 -6.2822 2.8857 -0.7535 H 0 0 0 0 0 0 -3.9395 2.4479 0.0035 H 0 0 0 0 0 0 -2.8262 7.3782 0.4926 H 0 0 0 0 0 0 -1.4182 1.7423 0.1321 H 0 0 0 0 0 0 0.8926 0.8755 -0.3098 H 0 0 0 0 0 0 2.7947 2.4493 -0.5858 H 0 0 0 0 0 0 2.4335 4.9196 -0.4521 H 0 0 0 0 0 0 -0.0287 6.5882 0.9666 H 0 0 0 0 0 0 0.3175 6.7877 -0.7790 H 0 0 0 0 0 0 -7.8124 4.4162 -1.9664 H 0 0 0 0 0 0 -8.1132 5.3696 -0.5101 H 0 0 0 0 0 0 -7.5434 6.1552 -1.9876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC04114308 > 19_S_18_21_29_20 > 21_R_19_16_23_22 > 72.7445 > 0.000127401 > 1 > 19_S_18_21_29_20 > 21_R_19_16_23_22 > 19_S_18_21_29_20 > 21_R_19_16_23_22 > ZINC04114308-2471 $$$$ ZINC04116100 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 13.4096 6.0198 -3.8219 C 0 0 0 0 0 0 12.1715 5.8364 -2.9689 C 0 0 0 0 0 0 12.2352 6.0288 -1.5755 C 0 0 0 0 0 0 11.0821 5.8544 -0.7850 C 0 0 0 0 0 0 9.8442 5.4847 -1.3632 C 0 0 0 0 0 0 9.8010 5.2935 -2.7647 C 0 0 0 0 0 0 10.9495 5.4658 -3.5623 C 0 0 0 0 0 0 8.6313 5.3014 -0.5317 C 0 0 0 0 0 0 7.4332 4.9631 -1.0836 N 0 0 0 0 0 0 6.6708 4.9077 0.0074 C 0 0 0 0 0 0 7.3292 5.1978 1.1578 O 0 0 0 0 0 0 8.6547 5.4666 0.7858 N 0 0 0 0 0 0 5.2243 4.5666 0.0744 C 0 0 0 0 0 0 4.9970 2.7825 -0.1910 S 0 0 0 0 0 0 3.2487 2.7275 -0.1092 C 0 0 0 0 0 0 2.6083 1.5684 -0.3167 N 0 0 0 0 0 0 3.0760 0.7024 -0.5247 H 0 0 0 0 0 0 1.2548 1.8195 -0.1896 C 0 0 0 0 0 0 0.0953 1.0308 -0.2915 C 0 0 0 0 0 0 -1.1605 1.6398 -0.0944 C 0 0 0 0 0 0 -1.2429 3.0178 0.1998 C 0 0 0 0 0 0 -0.0714 3.7995 0.2997 C 0 0 0 0 0 0 1.1963 3.2130 0.1065 C 0 0 0 0 0 0 2.4633 3.7704 0.1539 N 0 0 0 0 0 0 13.9526 5.0780 -3.9037 H 0 0 0 0 0 0 13.1452 6.3529 -4.8260 H 0 0 0 0 0 0 14.0762 6.7645 -3.3860 H 0 0 0 0 0 0 13.1665 6.3099 -1.1049 H 0 0 0 0 0 0 11.1501 6.0068 0.2826 H 0 0 0 0 0 0 8.8710 5.0090 -3.2356 H 0 0 0 0 0 0 10.8851 5.3110 -4.6298 H 0 0 0 0 0 0 4.6908 5.1310 -0.6904 H 0 0 0 0 0 0 4.8254 4.8559 1.0470 H 0 0 0 0 0 0 0.1594 -0.0231 -0.5165 H 0 0 0 0 0 0 -2.0655 1.0509 -0.1683 H 0 0 0 0 0 0 -2.2102 3.4781 0.3500 H 0 0 0 0 0 0 -0.1326 4.8529 0.5247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 M END > ZINC04116100 > -20.177 > 5.19056e-05 > 1 > ZINC04116100-2472 $$$$ ZINC04116100 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 8.3818 6.7150 -4.5714 C 0 0 0 0 0 0 8.1504 5.9900 -3.2612 C 0 0 0 0 0 0 8.5427 4.6457 -3.1168 C 0 0 0 0 0 0 8.3411 3.9788 -1.8927 C 0 0 0 0 0 0 7.7432 4.6349 -0.7904 C 0 0 0 0 0 0 7.3635 5.9886 -0.9517 C 0 0 0 0 0 0 7.5625 6.6621 -2.1728 C 0 0 0 0 0 0 7.5040 3.9258 0.4869 C 0 0 0 0 0 0 6.7461 4.4841 1.4739 N 0 0 0 0 0 0 6.6924 3.4781 2.3441 C 0 0 0 0 0 0 7.2975 2.3448 1.9138 O 0 0 0 0 0 0 7.8239 2.6473 0.6498 N 0 0 0 0 0 0 5.8174 3.4023 3.5505 C 0 0 0 0 0 0 4.1577 2.7996 3.0661 S 0 0 0 0 0 0 4.0578 2.9869 1.3159 C 0 0 0 0 0 0 3.6121 4.0900 0.6597 N 0 0 0 0 0 0 3.2552 4.9140 1.1254 H 0 0 0 0 0 0 3.8037 3.9173 -0.7095 C 0 0 0 0 0 0 3.5581 4.7607 -1.7890 C 0 0 0 0 0 0 3.9081 4.2698 -3.0658 C 0 0 0 0 0 0 4.4680 2.9857 -3.2337 C 0 0 0 0 0 0 4.7026 2.1341 -2.1324 C 0 0 0 0 0 0 4.3618 2.6314 -0.8783 C 0 0 0 0 0 0 8.3288 6.0262 -5.4151 H 0 0 0 0 0 0 7.6349 7.4943 -4.7264 H 0 0 0 0 0 0 9.3675 7.1816 -4.5734 H 0 0 0 0 0 0 9.0097 4.1234 -3.9403 H 0 0 0 0 0 0 8.6555 2.9488 -1.8028 H 0 0 0 0 0 0 6.9191 6.5248 -0.1259 H 0 0 0 0 0 0 7.2730 7.6995 -2.2665 H 0 0 0 0 0 0 5.7372 4.3934 3.9973 H 0 0 0 0 0 0 6.2614 2.7361 4.2907 H 0 0 0 0 0 0 3.1375 5.7513 -1.6800 H 0 0 0 0 0 0 3.7498 4.8924 -3.9387 H 0 0 0 0 0 0 4.7268 2.6509 -4.2315 H 0 0 0 0 0 0 5.1408 1.1556 -2.2786 H 0 0 0 0 0 0 4.4832 2.0813 0.3952 N 0 3 0 0 0 0 4.8898 1.1840 0.6312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC04116100 > 7.3211 > 0.000105334 > 1 > ZINC04116100-2473 $$$$ ZINC04119063 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.1951 -0.0623 0.7619 C 0 0 0 0 0 0 3.1205 0.8985 0.2504 C 0 0 0 0 0 0 1.9954 0.8099 1.1122 O 0 0 0 0 0 0 0.8947 1.5894 0.8316 C 0 0 0 0 0 0 -0.2073 1.4687 1.7000 C 0 0 0 0 0 0 -1.3786 2.2206 1.4913 C 0 0 0 0 0 0 -1.4680 3.1088 0.3975 C 0 0 0 0 0 0 -0.3611 3.2454 -0.4691 C 0 0 0 0 0 0 0.8092 2.4915 -0.2573 C 0 0 0 0 0 0 -2.6583 3.8565 0.1695 N 0 0 0 0 0 0 -4.0223 3.2558 0.2044 C 0 0 1 0 0 0 -4.2070 2.7010 1.1244 H 0 0 0 0 0 0 -4.9039 4.4765 0.1653 C 0 0 0 0 0 0 -4.1187 5.5987 0.0833 C 0 0 0 0 0 0 -4.6961 6.8670 -0.0471 C 0 0 0 0 0 0 -6.1081 6.8960 -0.1057 C 0 0 0 0 0 0 -6.8308 5.6788 -0.0481 C 0 0 0 0 0 0 -6.2456 4.4625 0.0672 N 0 0 0 0 0 0 -2.6922 5.2138 0.1146 C 0 0 0 0 0 0 -1.7556 6.0124 0.0766 O 0 0 0 0 0 0 -4.2653 2.4476 -0.9886 N 0 0 0 0 0 0 -3.8449 1.2124 -1.3119 C 0 0 0 0 0 0 -3.9125 0.8113 -2.6621 C 0 0 0 0 0 0 -3.4719 -0.4697 -3.0472 C 0 0 0 0 0 0 -2.9669 -1.3606 -2.0824 C 0 0 0 0 0 0 -2.9106 -0.9723 -0.7313 C 0 0 0 0 0 0 -3.3532 0.3077 -0.3462 C 0 0 0 0 0 0 -2.4243 -2.9278 -2.5542 Cl 0 0 0 0 0 0 4.4962 0.1953 1.7775 H 0 0 0 0 0 0 3.8273 -1.0885 0.7714 H 0 0 0 0 0 0 5.0822 -0.0291 0.1295 H 0 0 0 0 0 0 2.8419 0.6278 -0.7693 H 0 0 0 0 0 0 3.5132 1.9165 0.2404 H 0 0 0 0 0 0 -0.1477 0.7897 2.5379 H 0 0 0 0 0 0 -2.1995 2.1096 2.1837 H 0 0 0 0 0 0 -0.4062 3.9268 -1.3069 H 0 0 0 0 0 0 1.6279 2.6251 -0.9471 H 0 0 0 0 0 0 -4.0965 7.7638 -0.1107 H 0 0 0 0 0 0 -6.6331 7.8344 -0.2063 H 0 0 0 0 0 0 -7.9093 5.6840 -0.1065 H 0 0 0 0 0 0 -4.9183 2.9004 -1.6160 H 0 0 0 0 0 0 -4.2902 1.4846 -3.4176 H 0 0 0 0 0 0 -3.5181 -0.7694 -4.0836 H 0 0 0 0 0 0 -2.5290 -1.6581 0.0103 H 0 0 0 0 0 0 -3.3169 0.5719 0.6977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04119063 > 11_S_10_21_13_12 > 4.54186 > 7.35248e-05 > 1 > 11_S_10_21_13_12 > 11_S_10_21_13_12 > ZINC04119063-2474 $$$$ ZINC04121826 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -2.8288 6.4748 -0.9461 C 0 0 0 0 0 0 -1.5601 5.7798 -1.4204 C 0 0 0 0 0 0 -0.6564 5.5709 -0.6155 O 0 0 0 0 0 0 -1.5231 5.4593 -2.7258 N 0 0 0 0 0 0 -0.5010 4.7964 -3.4610 C 0 0 0 0 0 0 -0.5241 4.9212 -4.8670 C 0 0 0 0 0 0 0.4444 4.2731 -5.6583 C 0 0 0 0 0 0 1.4418 3.4875 -5.0507 C 0 0 0 0 0 0 1.4738 3.3495 -3.6496 C 0 0 0 0 0 0 0.4993 3.9948 -2.8612 C 0 0 0 0 0 0 2.4342 2.5701 -3.0593 O 0 0 0 0 0 0 3.5197 3.2184 -2.5289 C 0 0 0 0 0 0 3.7378 3.3381 -1.1321 C 0 0 0 0 0 0 3.0269 2.8942 0.0606 C 0 0 0 0 0 0 3.6595 3.3239 1.2025 C 0 0 0 0 0 0 5.1205 4.2227 0.9310 S 0 0 0 0 0 0 4.9181 4.0707 -0.8057 C 0 0 0 0 0 0 5.8070 4.6088 -1.6856 N 0 0 0 0 0 0 5.4604 4.3869 -2.9487 C 0 0 0 0 0 0 4.3995 3.7377 -3.4128 N 0 0 0 0 0 0 1.7947 2.1149 -0.0064 C 0 0 0 0 0 0 0.6197 2.6109 0.5950 C 0 0 0 0 0 0 -0.5775 1.8725 0.5300 C 0 0 0 0 0 0 -0.6021 0.6270 -0.1265 C 0 0 0 0 0 0 0.5721 0.1214 -0.7173 C 0 0 0 0 0 0 1.7682 0.8627 -0.6547 C 0 0 0 0 0 0 -3.7026 5.8523 -1.1382 H 0 0 0 0 0 0 -2.7777 6.6653 0.1264 H 0 0 0 0 0 0 -2.9549 7.4307 -1.4542 H 0 0 0 0 0 0 -2.3150 5.7666 -3.2660 H 0 0 0 0 0 0 -1.2805 5.5198 -5.3532 H 0 0 0 0 0 0 0.4247 4.3785 -6.7330 H 0 0 0 0 0 0 2.1895 2.9929 -5.6540 H 0 0 0 0 0 0 0.5330 3.8534 -1.7936 H 0 0 0 0 0 0 3.3392 3.1451 2.2186 H 0 0 0 0 0 0 6.1297 4.7870 -3.6963 H 0 0 0 0 0 0 0.6258 3.5757 1.0829 H 0 0 0 0 0 0 -1.4767 2.2688 0.9785 H 0 0 0 0 0 0 -1.5208 0.0610 -0.1782 H 0 0 0 0 0 0 0.5562 -0.8338 -1.2213 H 0 0 0 0 0 0 2.6651 0.4701 -1.1112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC04121826 > -27.7197 > 0.000135619 > 1 > ZINC04121826-2475 $$$$ ZINC04123921 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.3096 2.7054 -2.1318 C 0 0 0 0 0 0 -0.9018 1.9788 -1.1716 C 0 0 0 0 0 0 -0.1785 1.3641 0.0076 C 0 0 0 0 0 0 -0.6874 2.1266 1.5750 S 0 0 0 0 0 0 0.2708 1.2247 2.7782 C 0 0 0 0 0 0 0.0448 1.5597 4.0475 N 0 0 0 0 0 0 0.7862 0.8818 4.9456 C 0 0 0 0 0 0 1.7032 -0.1165 4.5428 C 0 0 0 0 0 0 1.8632 -0.3833 3.2215 N 0 0 0 0 0 0 1.1369 0.3035 2.3248 N 0 0 0 0 0 0 2.4918 -0.8946 5.5175 C 0 0 0 0 0 0 2.7094 -2.2801 5.3369 C 0 0 0 0 0 0 3.4244 -3.0309 6.2898 C 0 0 0 0 0 0 3.9326 -2.4020 7.4409 C 0 0 0 0 0 0 3.7322 -1.0227 7.6312 C 0 0 0 0 0 0 3.0193 -0.2709 6.6764 C 0 0 0 0 0 0 2.8858 1.0550 6.8653 N 0 0 0 0 0 0 1.5704 1.6632 7.0464 C 0 0 1 0 0 0 1.6719 2.7092 6.7475 H 0 0 0 0 0 0 0.5274 1.1444 6.2692 O 0 0 0 0 0 0 1.1248 1.5745 8.4931 C 0 0 0 0 0 0 0.6543 0.3683 9.0491 C 0 0 0 0 0 0 0.2592 0.3449 10.3983 C 0 0 0 0 0 0 0.3488 1.5324 11.1430 C 0 0 0 0 0 0 0.7973 2.6923 10.6273 N 0 0 0 0 0 0 1.1738 2.7056 9.3330 C 0 0 0 0 0 0 0.7536 2.8972 -2.1180 H 0 0 0 0 0 0 -0.8833 3.1215 -2.9472 H 0 0 0 0 0 0 -1.9689 1.8117 -1.2149 H 0 0 0 0 0 0 -0.3885 0.2943 0.0364 H 0 0 0 0 0 0 0.8994 1.4814 -0.1131 H 0 0 0 0 0 0 2.3147 -2.7759 4.4613 H 0 0 0 0 0 0 3.5788 -4.0899 6.1385 H 0 0 0 0 0 0 4.4800 -2.9746 8.1757 H 0 0 0 0 0 0 4.1302 -0.5412 8.5133 H 0 0 0 0 0 0 3.4761 1.5753 6.2287 H 0 0 0 0 0 0 0.5993 -0.5267 8.4468 H 0 0 0 0 0 0 -0.1064 -0.5632 10.8535 H 0 0 0 0 0 0 0.0534 1.5511 12.1817 H 0 0 0 0 0 0 1.5292 3.6530 8.9550 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 M END > ZINC04123921 > 18_S_20_17_21_19 > 10.5625 > 9.29433e-05 > 1 > 18_S_20_17_21_19 > 18_S_20_17_21_19 > ZINC04123921-2476 $$$$ ZINC04123961 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 9.3902 5.5615 -0.7946 C 0 0 0 0 0 0 8.2422 6.2180 -1.0219 C 0 0 0 0 0 0 6.8745 5.5698 -1.0468 C 0 0 0 0 0 0 5.8402 6.1380 0.3330 S 0 0 0 0 0 0 4.3444 5.1930 0.1112 C 0 0 0 0 0 0 3.4440 5.3211 1.0794 N 0 0 0 0 0 0 2.3084 4.6165 0.9020 C 0 0 0 0 0 0 2.1162 3.7784 -0.2318 C 0 0 0 0 0 0 3.1039 3.7498 -1.1701 N 0 0 0 0 0 0 4.2268 4.4625 -1.0040 N 0 0 0 0 0 0 0.9470 2.8761 -0.4698 C 0 0 0 0 0 0 1.0926 1.8080 -1.3990 C 0 0 0 0 0 0 0.0662 0.8811 -1.6511 C 0 0 0 0 0 0 -1.1512 0.9887 -0.9668 C 0 0 0 0 0 0 -1.3299 2.0274 -0.0408 C 0 0 0 0 0 0 -0.3087 2.9696 0.2096 C 0 0 0 0 0 0 -0.6304 3.9164 1.1079 N 0 0 0 0 0 0 0.1218 5.1027 1.4092 C 0 0 2 0 0 0 0.1745 5.7106 0.5024 H 0 0 0 0 0 0 1.3831 4.8126 1.8856 O 0 0 0 0 0 0 -0.5767 5.8810 2.5167 C 0 0 0 0 0 0 -0.0935 7.1409 2.9097 C 0 0 0 0 0 0 -0.7503 7.8269 3.9441 C 0 0 0 0 0 0 -1.8701 7.2273 4.5434 C 0 0 0 0 0 0 -2.2810 5.9639 4.0875 C 0 0 0 0 0 0 -1.6564 5.2984 3.0969 N 0 0 0 0 0 0 10.3362 6.0831 -0.7856 H 0 0 0 0 0 0 9.4034 4.4965 -0.6125 H 0 0 0 0 0 0 8.2663 7.2847 -1.1947 H 0 0 0 0 0 0 6.9740 4.4847 -0.9928 H 0 0 0 0 0 0 6.3854 5.8050 -1.9928 H 0 0 0 0 0 0 2.0186 1.6684 -1.9377 H 0 0 0 0 0 0 0.2194 0.0837 -2.3645 H 0 0 0 0 0 0 -1.9455 0.2796 -1.1499 H 0 0 0 0 0 0 -2.2773 2.1002 0.4744 H 0 0 0 0 0 0 -1.3456 3.7574 1.8151 H 0 0 0 0 0 0 0.7813 7.5627 2.4357 H 0 0 0 0 0 0 -0.3994 8.7939 4.2738 H 0 0 0 0 0 0 -2.4022 7.7213 5.3425 H 0 0 0 0 0 0 -3.1361 5.4741 4.5295 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 M END > ZINC04123961 > 18_R_20_17_21_19 > -33.3447 > 0.00013649 > 1 > 18_R_20_17_21_19 > 18_R_20_17_21_19 > ZINC04123961-2477 $$$$ ZINC04124493 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.3440 3.7230 -1.1791 C 0 0 0 0 0 0 2.4034 3.8192 -0.0651 N 0 0 0 0 0 0 2.8459 4.6932 1.0191 C 0 0 0 0 0 0 1.2187 3.1545 -0.0399 C 0 0 0 0 0 0 0.9684 2.0849 -0.9357 C 0 0 0 0 0 0 -0.2584 1.3928 -0.9160 C 0 0 0 0 0 0 -1.2517 1.7757 0.0076 C 0 0 0 0 0 0 -1.0264 2.8310 0.9125 C 0 0 0 0 0 0 0.2049 3.5143 0.8830 C 0 0 0 0 0 0 -2.5462 1.0640 0.0408 C 0 0 0 0 0 0 -2.4708 -0.2264 -0.0096 N 0 0 0 0 0 0 -3.5438 -1.0086 0.1130 N 0 0 0 0 0 0 -4.4088 -0.9533 1.2043 C 0 0 0 0 0 0 -5.0500 0.1168 1.5512 N 0 0 0 0 0 0 -4.9811 1.3121 0.8204 C 0 0 0 0 0 0 -3.8402 1.7897 0.1074 C 0 0 0 0 0 0 -3.9351 3.0196 -0.5871 C 0 0 0 0 0 0 -5.1156 3.7808 -0.5620 C 0 0 0 0 0 0 -6.2272 3.3221 0.1606 C 0 0 0 0 0 0 -6.1540 2.0974 0.8464 C 0 0 0 0 0 0 -5.1955 5.2786 -1.4130 Cl 0 0 0 0 0 0 -4.6269 -2.1937 1.9986 C 0 0 0 0 0 0 -3.5519 -3.0507 2.3079 C 0 0 0 0 0 0 -3.8027 -4.2131 3.0593 C 0 0 0 0 0 0 -5.1185 -4.4688 3.4821 C 0 0 0 0 0 0 -6.1526 -3.6545 3.1998 N 0 0 0 0 0 0 -5.9075 -2.5362 2.4836 C 0 0 0 0 0 0 2.8198 3.7665 -2.1348 H 0 0 0 0 0 0 4.0668 4.5398 -1.1762 H 0 0 0 0 0 0 3.8972 2.7841 -1.1314 H 0 0 0 0 0 0 2.6430 4.2401 1.9905 H 0 0 0 0 0 0 3.9185 4.8867 0.9772 H 0 0 0 0 0 0 2.3290 5.6525 0.9711 H 0 0 0 0 0 0 1.7165 1.7692 -1.6460 H 0 0 0 0 0 0 -0.4290 0.5792 -1.6059 H 0 0 0 0 0 0 -1.7846 3.1193 1.6264 H 0 0 0 0 0 0 0.3499 4.3264 1.5784 H 0 0 0 0 0 0 -3.4324 -1.9303 -0.2834 H 0 0 0 0 0 0 -3.0939 3.3959 -1.1507 H 0 0 0 0 0 0 -7.1352 3.9063 0.1871 H 0 0 0 0 0 0 -7.0164 1.7514 1.3979 H 0 0 0 0 0 0 -2.5477 -2.8227 1.9800 H 0 0 0 0 0 0 -3.0034 -4.8924 3.3158 H 0 0 0 0 0 0 -5.3461 -5.3511 4.0620 H 0 0 0 0 0 0 -6.7657 -1.9118 2.2806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 M END > ZINC04124493 > 18.1787 > 6.35903e-05 > 1 > ZINC04124493-2478 $$$$ ZINC04126233 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 3.2872 -0.3032 2.8180 C 0 0 0 0 0 0 2.5283 0.4252 3.7532 C 0 0 0 0 0 0 1.9531 1.6586 3.3939 C 0 0 0 0 0 0 2.1224 2.1575 2.0755 C 0 0 0 0 0 0 2.8934 1.4301 1.1481 C 0 0 0 0 0 0 3.4696 0.1977 1.5128 C 0 0 0 0 0 0 4.1877 -0.4929 0.6104 N 0 0 0 0 0 0 4.0962 -1.8648 0.3074 C 0 0 0 0 0 0 5.0782 -2.7841 0.0011 C 0 0 0 0 0 0 4.5196 -4.0495 -0.1529 N 0 0 0 0 0 0 3.2124 -3.9118 0.0160 C 0 0 0 0 0 0 2.8872 -2.5612 0.2957 N 0 0 0 0 0 0 1.5958 -2.1603 0.4858 C 0 0 0 0 0 0 0.5773 -3.0801 0.4283 C 0 0 0 0 0 0 0.8578 -4.4410 0.1668 C 0 0 0 0 0 0 2.1536 -4.8552 -0.0398 C 0 0 0 0 0 0 -1.0500 -2.5707 0.6741 Cl 0 0 0 0 0 0 6.5281 -2.6172 -0.1584 C 0 0 0 0 0 0 7.0767 -1.4243 -0.6663 C 0 0 0 0 0 0 8.4708 -1.3242 -0.7945 C 0 0 0 0 0 0 9.3155 -2.3144 -0.4528 N 0 0 0 0 0 0 8.7898 -3.4579 0.0254 C 0 0 0 0 0 0 7.4114 -3.6564 0.1905 C 0 0 0 0 0 0 1.5512 3.3468 1.6821 O 0 0 0 0 0 0 0.5221 3.8187 2.5448 C 0 0 0 0 0 0 0.9903 3.7171 4.0049 C 0 0 0 0 0 0 1.2274 2.3528 4.3342 O 0 0 0 0 0 0 3.7302 -1.2446 3.1086 H 0 0 0 0 0 0 2.3935 0.0426 4.7538 H 0 0 0 0 0 0 3.0221 1.8180 0.1485 H 0 0 0 0 0 0 5.0719 -0.0485 0.3950 H 0 0 0 0 0 0 1.4291 -1.1075 0.6691 H 0 0 0 0 0 0 0.0452 -5.1607 0.1228 H 0 0 0 0 0 0 2.3905 -5.8918 -0.2498 H 0 0 0 0 0 0 6.4422 -0.6085 -0.9748 H 0 0 0 0 0 0 8.9208 -0.4239 -1.1862 H 0 0 0 0 0 0 9.4906 -4.2376 0.2852 H 0 0 0 0 0 0 7.0319 -4.5920 0.5743 H 0 0 0 0 0 0 0.2942 4.8536 2.2895 H 0 0 0 0 0 0 -0.3884 3.2385 2.3880 H 0 0 0 0 0 0 1.8989 4.3000 4.1625 H 0 0 0 0 0 0 0.2299 4.1155 4.6767 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04126233 > -17.1622 > 8.56298e-05 > 1 > ZINC04126233-2479 $$$$ ZINC04126233 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 3.1680 -0.3255 2.7090 C 0 0 0 0 0 0 2.4737 0.4038 3.6925 C 0 0 0 0 0 0 1.9522 1.6769 3.3970 C 0 0 0 0 0 0 2.1106 2.2174 2.0950 C 0 0 0 0 0 0 2.8171 1.4891 1.1184 C 0 0 0 0 0 0 3.3398 0.2147 1.4161 C 0 0 0 0 0 0 3.9947 -0.4675 0.4563 N 0 0 0 0 0 0 4.0291 -1.8527 0.2551 C 0 0 0 0 0 0 5.0626 -2.7486 0.0407 C 0 0 0 0 0 0 3.2022 -3.9474 0.0840 C 0 0 0 0 0 0 2.9095 -2.6681 0.2575 N 0 0 0 0 0 0 1.6005 -2.2535 0.3855 C 0 0 0 0 0 0 0.6043 -3.2050 0.3619 C 0 0 0 0 0 0 0.9365 -4.5765 0.1960 C 0 0 0 0 0 0 2.2570 -4.9613 0.0486 C 0 0 0 0 0 0 -1.0420 -2.7314 0.5269 Cl 0 0 0 0 0 0 6.5112 -2.5956 -0.1029 C 0 0 0 0 0 0 7.0556 -1.4975 -0.7921 C 0 0 0 0 0 0 8.4514 -1.4085 -0.9252 C 0 0 0 0 0 0 9.2891 -2.3331 -0.4246 N 0 0 0 0 0 0 8.7734 -3.3832 0.2359 C 0 0 0 0 0 0 7.3911 -3.5680 0.4151 C 0 0 0 0 0 0 1.5926 3.4481 1.7626 O 0 0 0 0 0 0 0.6276 3.9535 2.6807 C 0 0 0 0 0 0 1.1305 3.7595 4.1200 C 0 0 0 0 0 0 1.2902 2.3691 4.3832 O 0 0 0 0 0 0 3.5747 -1.2919 2.9663 H 0 0 0 0 0 0 2.3509 -0.0030 4.6856 H 0 0 0 0 0 0 2.9362 1.9193 0.1345 H 0 0 0 0 0 0 4.7730 0.0715 0.0902 H 0 0 0 0 0 0 1.4211 -1.1873 0.4876 H 0 0 0 0 0 0 0.1397 -5.3170 0.1773 H 0 0 0 0 0 0 2.5475 -5.9986 -0.0926 H 0 0 0 0 0 0 6.4289 -0.7329 -1.2266 H 0 0 0 0 0 0 8.9036 -0.5804 -1.4510 H 0 0 0 0 0 0 9.4801 -4.0983 0.6307 H 0 0 0 0 0 0 7.0459 -4.4248 0.9730 H 0 0 0 0 0 0 0.4645 5.0116 2.4750 H 0 0 0 0 0 0 -0.3262 3.4452 2.5323 H 0 0 0 0 0 0 2.0783 4.2779 4.2732 H 0 0 0 0 0 0 0.4168 4.1749 4.8317 H 0 0 0 0 0 0 4.5237 -4.0333 -0.0505 N 0 3 0 0 0 0 5.0856 -4.8558 -0.2215 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 11 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 42 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 42 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC04126233 > -0.812329 > 0.00012131 > 1 > ZINC04126233-2480 $$$$ ZINC04129900 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.3997 8.1992 0.6634 C 0 0 0 0 0 0 -0.0950 8.1590 1.4660 C 0 0 0 0 0 0 1.0330 7.5185 0.6811 C 0 0 0 0 0 0 1.9519 8.3152 -0.0233 C 0 0 0 0 0 0 2.9947 7.7081 -0.7441 C 0 0 0 0 0 0 3.1449 6.3050 -0.7801 C 0 0 0 0 0 0 2.1970 5.4911 -0.0937 C 0 0 0 0 0 0 1.1614 6.1173 0.6415 C 0 0 0 0 0 0 2.2248 4.0088 -0.1063 C 0 0 0 0 0 0 3.3192 3.3225 -0.1191 N 0 0 0 0 0 0 4.5254 3.8817 -0.2246 N 0 0 0 0 0 0 4.8917 4.7694 -1.2342 C 0 0 0 0 0 0 4.2320 5.8424 -1.5361 N 0 0 0 0 0 0 6.1126 4.4486 -2.0314 C 0 0 0 0 0 0 6.1233 4.6602 -3.4287 C 0 0 0 0 0 0 7.2717 4.3511 -4.1847 C 0 0 0 0 0 0 8.4151 3.8326 -3.5489 C 0 0 0 0 0 0 8.4126 3.6246 -2.1568 C 0 0 0 0 0 0 7.2656 3.9314 -1.3969 C 0 0 0 0 0 0 9.5179 3.5360 -4.2746 F 0 0 0 0 0 0 0.9875 3.2093 -0.0927 C 0 0 0 0 0 0 -0.0643 3.5439 -0.9647 C 0 0 0 0 0 0 -1.2315 2.7602 -0.9148 C 0 0 0 0 0 0 -1.2862 1.6866 -0.0064 C 0 0 0 0 0 0 -0.2752 1.3672 0.8268 N 0 0 0 0 0 0 0.8488 2.1131 0.7801 C 0 0 0 0 0 0 -1.2763 8.7711 -0.2568 H 0 0 0 0 0 0 -1.7263 7.1951 0.3913 H 0 0 0 0 0 0 -2.1986 8.6646 1.2409 H 0 0 0 0 0 0 -0.2446 7.6050 2.3938 H 0 0 0 0 0 0 0.1932 9.1698 1.7581 H 0 0 0 0 0 0 1.8656 9.3921 -0.0133 H 0 0 0 0 0 0 3.6982 8.3326 -1.2757 H 0 0 0 0 0 0 0.4458 5.5162 1.1837 H 0 0 0 0 0 0 5.2776 3.2624 0.0336 H 0 0 0 0 0 0 5.2483 5.0584 -3.9232 H 0 0 0 0 0 0 7.2790 4.5117 -5.2526 H 0 0 0 0 0 0 9.2972 3.2339 -1.6759 H 0 0 0 0 0 0 7.2903 3.7838 -0.3276 H 0 0 0 0 0 0 0.0143 4.3746 -1.6517 H 0 0 0 0 0 0 -2.0692 2.9734 -1.5620 H 0 0 0 0 0 0 -2.1691 1.0673 0.0541 H 0 0 0 0 0 0 1.6363 1.8310 1.4641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 M END > ZINC04129900 > 12.8006 > 9.5603e-05 > 1 > ZINC04129900-2481 $$$$ ZINC04135502 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.7564 8.7055 -1.8985 C 0 0 0 0 0 0 4.4293 7.9828 -3.2019 C 0 0 0 0 0 0 3.3930 7.0116 -3.2472 C 0 0 0 0 0 0 3.1117 6.3524 -4.4686 C 0 0 0 0 0 0 3.8367 6.6610 -5.6327 C 0 0 0 0 0 0 4.8623 7.6199 -5.5860 C 0 0 0 0 0 0 5.1650 8.2757 -4.3790 C 0 0 0 0 0 0 6.4574 9.4242 -4.3766 Cl 0 0 0 0 0 0 2.7062 6.6873 -2.0422 N 0 0 0 0 0 0 1.4708 6.1861 -1.8788 C 0 0 0 0 0 0 0.6949 5.9364 -2.7987 O 0 0 0 0 0 0 1.0423 5.9534 -0.4199 C 0 0 0 0 0 0 -0.2117 5.2061 -0.1983 N 0 0 0 0 0 0 -0.1561 3.8472 -0.0745 C 0 0 0 0 0 0 0.9064 3.0745 -0.6108 C 0 0 0 0 0 0 0.9570 1.6799 -0.4251 C 0 0 0 0 0 0 -0.0545 1.0267 0.2991 C 0 0 0 0 0 0 -1.1266 1.7713 0.8221 C 0 0 0 0 0 0 -1.1878 3.1704 0.6298 C 0 0 0 0 0 0 -2.3562 3.9302 1.1451 C 0 0 0 0 0 0 -3.1961 3.4307 1.9008 O 0 0 0 0 0 0 -2.4681 5.3180 0.6264 C 0 0 0 0 0 0 -1.3815 5.9012 -0.0791 C 0 0 0 0 0 0 -1.5569 7.2003 -0.6222 C 0 0 0 0 0 0 -2.7597 7.9085 -0.4402 C 0 0 0 0 0 0 -3.8151 7.3328 0.2872 C 0 0 0 0 0 0 -3.6699 6.0379 0.8157 C 0 0 0 0 0 0 5.4712 8.1239 -1.3164 H 0 0 0 0 0 0 5.1866 9.6906 -2.0747 H 0 0 0 0 0 0 3.8660 8.8739 -1.2936 H 0 0 0 0 0 0 2.3448 5.5941 -4.5336 H 0 0 0 0 0 0 3.6097 6.1540 -6.5591 H 0 0 0 0 0 0 5.4256 7.8510 -6.4784 H 0 0 0 0 0 0 3.1901 6.9208 -1.1913 H 0 0 0 0 0 0 0.9838 6.9246 0.0733 H 0 0 0 0 0 0 1.8575 5.4516 0.1038 H 0 0 0 0 0 0 1.6983 3.5290 -1.1844 H 0 0 0 0 0 0 1.7746 1.1110 -0.8433 H 0 0 0 0 0 0 -0.0163 -0.0440 0.4420 H 0 0 0 0 0 0 -1.9134 1.2634 1.3625 H 0 0 0 0 0 0 -0.7809 7.6757 -1.2011 H 0 0 0 0 0 0 -2.8714 8.8955 -0.8648 H 0 0 0 0 0 0 -4.7390 7.8761 0.4269 H 0 0 0 0 0 0 -4.4911 5.5893 1.3573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04135502 > 15.8989 > 0.000131661 > 1 > ZINC04135502-2482 $$$$ ZINC04146910 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 4.1659 6.9074 0.3218 C 0 0 0 0 0 0 2.6519 6.9567 0.2441 C 0 0 0 0 0 0 1.9872 8.1615 0.3119 C 0 0 0 0 0 0 0.5739 8.2007 0.2415 C 0 0 0 0 0 0 -0.1492 7.0371 0.1059 C 0 0 0 0 0 0 0.5076 5.8442 0.0408 N 0 0 0 0 0 0 1.9177 5.7459 0.1061 C 0 0 0 0 0 0 2.2896 4.4710 0.0204 N 0 0 0 0 0 0 1.1233 3.7201 -0.1013 C 0 0 0 0 0 0 0.0343 4.5520 -0.0914 C 0 0 0 0 0 0 1.1749 2.2580 -0.2198 C 0 0 0 0 0 0 -0.0047 1.5193 -0.4559 C 0 0 0 0 0 0 0.0422 0.1164 -0.5670 C 0 0 0 0 0 0 1.2706 -0.5594 -0.4483 C 0 0 0 0 0 0 2.4598 0.1656 -0.2213 C 0 0 0 0 0 0 2.4018 1.5685 -0.0981 C 0 0 0 0 0 0 3.6496 -0.4505 -0.1107 N 0 0 0 0 0 0 4.2248 -1.8475 -0.9373 S 0 0 0 0 0 0 5.6858 -1.7912 -0.7922 O 0 0 0 0 0 0 3.4409 -2.9807 -0.4247 O 0 0 0 0 0 0 3.7901 -1.5254 -2.6460 C 0 0 0 0 0 0 2.6865 -2.1800 -3.2287 C 0 0 0 0 0 0 2.3411 -1.9047 -4.5679 C 0 0 0 0 0 0 3.0977 -0.9798 -5.3151 C 0 0 0 0 0 0 4.2012 -0.3287 -4.7282 C 0 0 0 0 0 0 4.5501 -0.6010 -3.3893 C 0 0 0 0 0 0 2.7637 -0.7166 -6.5991 F 0 0 0 0 0 0 4.4774 6.5393 1.2996 H 0 0 0 0 0 0 4.5600 6.2277 -0.4349 H 0 0 0 0 0 0 4.6128 7.8886 0.1616 H 0 0 0 0 0 0 2.5487 9.0854 0.4207 H 0 0 0 0 0 0 0.0555 9.1544 0.2954 H 0 0 0 0 0 0 -1.2310 7.0092 0.0477 H 0 0 0 0 0 0 -1.0230 4.3618 -0.1603 H 0 0 0 0 0 0 -0.9526 2.0268 -0.5505 H 0 0 0 0 0 0 -0.8655 -0.4435 -0.7382 H 0 0 0 0 0 0 1.2849 -1.6373 -0.5189 H 0 0 0 0 0 0 3.3047 2.1337 0.0831 H 0 0 0 0 0 0 4.4006 0.1061 0.2635 H 0 0 0 0 0 0 2.1129 -2.8863 -2.6462 H 0 0 0 0 0 0 1.4974 -2.3999 -5.0255 H 0 0 0 0 0 0 4.7760 0.3786 -5.3078 H 0 0 0 0 0 0 5.3929 -0.1085 -2.9264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04146910 > -14.5622 > 9.51111e-05 > 1 > ZINC04146910-2483 $$$$ ZINC04146910 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.9323 7.1710 -0.3569 C 0 0 0 0 0 0 2.5052 7.1470 0.1628 C 0 0 0 0 0 0 1.8897 8.2894 0.6388 C 0 0 0 0 0 0 0.5513 8.2304 1.1183 C 0 0 0 0 0 0 -0.1392 7.0329 1.1098 C 0 0 0 0 0 0 0.5086 5.9166 0.6275 N 0 0 0 0 0 0 1.7534 5.9837 0.1862 C 0 0 0 0 0 0 1.0065 3.9116 0.0114 C 0 0 0 0 0 0 -0.0297 4.6493 0.5444 C 0 0 0 0 0 0 1.0949 2.4951 -0.3410 C 0 0 0 0 0 0 -0.0418 1.8293 -0.8441 C 0 0 0 0 0 0 0.0265 0.4633 -1.1742 C 0 0 0 0 0 0 1.2297 -0.2451 -1.0030 C 0 0 0 0 0 0 2.3788 0.4076 -0.5056 C 0 0 0 0 0 0 2.3012 1.7778 -0.1746 C 0 0 0 0 0 0 3.5452 -0.2378 -0.3170 N 0 0 0 0 0 0 4.0463 -1.8178 -0.8003 S 0 0 0 0 0 0 5.4730 -1.8592 -0.4546 O 0 0 0 0 0 0 3.0759 -2.7452 -0.2028 O 0 0 0 0 0 0 3.8704 -1.8038 -2.5843 C 0 0 0 0 0 0 2.8442 -2.5473 -3.2015 C 0 0 0 0 0 0 2.7060 -2.5116 -4.6044 C 0 0 0 0 0 0 3.5927 -1.7389 -5.3808 C 0 0 0 0 0 0 4.6227 -1.0046 -4.7596 C 0 0 0 0 0 0 4.7639 -1.0362 -3.3569 C 0 0 0 0 0 0 3.4538 -1.6992 -6.7250 F 0 0 0 0 0 0 4.5646 6.5003 0.2263 H 0 0 0 0 0 0 3.9659 6.8578 -1.4012 H 0 0 0 0 0 0 4.3644 8.1709 -0.2962 H 0 0 0 0 0 0 2.4270 9.2352 0.6479 H 0 0 0 0 0 0 0.0697 9.1329 1.4932 H 0 0 0 0 0 0 -1.1624 6.9138 1.4599 H 0 0 0 0 0 0 -1.0281 4.3589 0.8487 H 0 0 0 0 0 0 -0.9736 2.3589 -0.9823 H 0 0 0 0 0 0 -0.8474 -0.0494 -1.5517 H 0 0 0 0 0 0 1.2426 -1.2988 -1.2386 H 0 0 0 0 0 0 3.1696 2.2751 0.2306 H 0 0 0 0 0 0 4.2508 0.2179 0.2376 H 0 0 0 0 0 0 2.1736 -3.1434 -2.5993 H 0 0 0 0 0 0 1.9246 -3.0781 -5.0901 H 0 0 0 0 0 0 5.3033 -0.4235 -5.3647 H 0 0 0 0 0 0 5.5537 -0.4844 -2.8686 H 0 0 0 0 0 0 2.0953 4.7596 -0.2067 N 0 3 0 0 0 0 2.9787 4.4925 -0.6173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 9 1 0 0 0 6 7 1 0 0 0 7 43 2 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 8 43 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC04146910 > 22.9619 > 9.57864e-05 > 1 > ZINC04146910-2484 $$$$ ZINC04148795 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.1649 -4.7554 0.1753 C 0 0 0 0 0 0 4.2445 -4.0568 1.0121 C 0 0 0 0 0 0 5.3402 -3.5706 0.1865 N 0 0 0 0 0 0 6.5396 -4.2278 -0.0778 C 0 0 0 0 0 0 7.0700 -5.4737 0.3093 C 0 0 0 0 0 0 8.3503 -5.8471 -0.1472 C 0 0 0 0 0 0 9.0855 -4.9794 -0.9822 C 0 0 0 0 0 0 8.5468 -3.7333 -1.3682 C 0 0 0 0 0 0 7.2681 -3.3379 -0.9234 C 0 0 0 0 0 0 6.5510 -2.1858 -1.1762 N 0 0 0 0 0 0 5.4364 -2.3948 -0.4792 C 0 0 0 0 0 0 4.3386 -1.5019 -0.4398 N 0 0 0 0 0 0 4.2764 -0.2053 -0.7807 C 0 0 0 0 0 0 5.2383 0.5173 -1.0335 O 0 0 0 0 0 0 2.8974 0.3845 -0.6801 C 0 0 0 0 0 0 1.7501 -0.3712 -1.0216 C 0 0 0 0 0 0 0.4668 0.2012 -0.9242 C 0 0 0 0 0 0 0.3193 1.5341 -0.4974 C 0 0 0 0 0 0 1.4556 2.3041 -0.1770 C 0 0 0 0 0 0 2.7400 1.7279 -0.2739 C 0 0 0 0 0 0 1.2925 3.7457 0.2724 C 0 0 0 0 0 0 0.8427 3.8143 1.6514 N 0 0 0 0 0 0 1.4248 3.2471 2.7691 C 0 0 0 0 0 0 0.6339 3.6094 3.8157 C 0 0 0 0 0 0 -0.4087 4.4040 3.2737 C 0 0 0 0 0 0 -0.2713 4.5270 1.9600 N 0 0 0 0 0 0 0.8591 3.1845 5.4723 Cl 0 0 0 0 0 0 2.3585 -5.1229 0.8107 H 0 0 0 0 0 0 2.7256 -4.0830 -0.5618 H 0 0 0 0 0 0 3.5770 -5.6118 -0.3603 H 0 0 0 0 0 0 4.6471 -4.7483 1.7534 H 0 0 0 0 0 0 3.8210 -3.2244 1.5756 H 0 0 0 0 0 0 6.5035 -6.1350 0.9463 H 0 0 0 0 0 0 8.7726 -6.8007 0.1417 H 0 0 0 0 0 0 10.0677 -5.2702 -1.3297 H 0 0 0 0 0 0 9.1041 -3.0655 -2.0074 H 0 0 0 0 0 0 3.4739 -1.8915 -0.1100 H 0 0 0 0 0 0 1.8406 -1.3878 -1.3761 H 0 0 0 0 0 0 -0.4072 -0.3786 -1.1850 H 0 0 0 0 0 0 -0.6675 1.9701 -0.4224 H 0 0 0 0 0 0 3.6171 2.3152 -0.0369 H 0 0 0 0 0 0 2.2357 4.2863 0.1855 H 0 0 0 0 0 0 0.5738 4.2521 -0.3742 H 0 0 0 0 0 0 2.3216 2.6478 2.7194 H 0 0 0 0 0 0 -1.2367 4.8834 3.7755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 M END > ZINC04148795 > 24.9327 > 8.34498e-05 > 1 > ZINC04148795-2485 $$$$ ZINC04148795 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.4906 -5.4518 -0.2924 C 0 0 0 0 0 0 4.2272 -4.5865 0.7371 C 0 0 0 0 0 0 5.2553 -3.7410 0.1108 N 0 0 0 0 0 0 6.5332 -4.2634 -0.1289 C 0 0 0 0 0 0 7.0897 -5.5184 0.1079 C 0 0 0 0 0 0 8.4389 -5.7019 -0.2667 C 0 0 0 0 0 0 9.1866 -4.6584 -0.8550 C 0 0 0 0 0 0 8.6158 -3.3876 -1.0950 C 0 0 0 0 0 0 7.2833 -3.2177 -0.7219 C 0 0 0 0 0 0 5.2108 -2.4496 -0.3132 C 0 0 0 0 0 0 4.0707 -1.6196 -0.2374 N 0 0 0 0 0 0 3.9901 -0.3510 -0.6623 C 0 0 0 0 0 0 4.9611 0.2668 -1.1051 O 0 0 0 0 0 0 2.6551 0.3090 -0.4811 C 0 0 0 0 0 0 1.4529 -0.4275 -0.6095 C 0 0 0 0 0 0 0.2085 0.2100 -0.4424 C 0 0 0 0 0 0 0.1544 1.5866 -0.1588 C 0 0 0 0 0 0 1.3431 2.3358 -0.0502 C 0 0 0 0 0 0 2.5897 1.6952 -0.2160 C 0 0 0 0 0 0 1.2700 3.8250 0.2433 C 0 0 0 0 0 0 0.9086 4.0611 1.6288 N 0 0 0 0 0 0 1.7121 3.9703 2.7484 C 0 0 0 0 0 0 0.9029 4.2642 3.8023 C 0 0 0 0 0 0 -0.3817 4.5285 3.2612 C 0 0 0 0 0 0 -0.3687 4.3991 1.9407 N 0 0 0 0 0 0 1.3561 4.2999 5.4660 Cl 0 0 0 0 0 0 2.7250 -6.0603 0.1914 H 0 0 0 0 0 0 2.9932 -4.8419 -1.0472 H 0 0 0 0 0 0 4.1691 -6.1325 -0.8074 H 0 0 0 0 0 0 4.6919 -5.2034 1.5079 H 0 0 0 0 0 0 3.5206 -3.9374 1.2563 H 0 0 0 0 0 0 6.5208 -6.3228 0.5543 H 0 0 0 0 0 0 8.9089 -6.6651 -0.0992 H 0 0 0 0 0 0 10.2204 -4.8408 -1.1282 H 0 0 0 0 0 0 9.1983 -2.5962 -1.5481 H 0 0 0 0 0 0 3.2338 -2.0135 0.1637 H 0 0 0 0 0 0 1.4616 -1.4807 -0.8492 H 0 0 0 0 0 0 -0.7102 -0.3521 -0.5372 H 0 0 0 0 0 0 -0.8030 2.0734 -0.0262 H 0 0 0 0 0 0 3.5030 2.2694 -0.1399 H 0 0 0 0 0 0 2.2260 4.3089 0.0408 H 0 0 0 0 0 0 0.5322 4.2947 -0.4097 H 0 0 0 0 0 0 2.7574 3.7066 2.6999 H 0 0 0 0 0 0 -1.2974 4.7982 3.7675 H 0 0 0 0 0 0 6.4296 -2.1163 -0.8175 N 0 3 0 0 0 0 6.6143 -1.1877 -1.1882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 45 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04148795 > 42.4506 > 5.13399e-05 > 1 > ZINC04148795-2486 $$$$ ZINC04155402 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 4.4098 -7.2726 -2.8085 C 0 0 0 0 0 0 5.3629 -6.2667 -3.0616 C 0 0 0 0 0 0 4.9884 -4.9103 -2.9987 C 0 0 0 0 0 0 3.6638 -4.5552 -2.6808 C 0 0 0 0 0 0 2.6975 -5.5683 -2.4490 C 0 0 0 0 0 0 3.0801 -6.9224 -2.5021 C 0 0 0 0 0 0 1.3890 -5.2537 -2.1636 O 0 0 0 0 0 0 1.0271 -3.9133 -2.4764 C 0 0 0 0 0 0 2.1030 -2.9486 -1.9425 C 0 0 1 0 0 0 2.2389 -3.1186 -0.8729 H 0 0 0 0 0 0 3.3304 -3.2232 -2.6109 O 0 0 0 0 0 0 1.7290 -1.4754 -2.1806 C 0 0 0 0 0 0 2.7403 -0.5627 -1.6200 N 0 0 0 0 0 0 2.4969 -0.1892 -0.2164 C 0 0 0 0 0 0 2.0480 1.2364 -0.0519 C 0 0 0 0 0 0 2.8504 2.3493 -0.0366 C 0 0 0 0 0 0 2.0606 3.4758 0.1224 N 0 0 0 0 0 0 2.4335 4.4134 0.1495 H 0 0 0 0 0 0 0.7299 3.1296 0.2130 C 0 0 0 0 0 0 0.6966 1.7075 0.1047 C 0 0 0 0 0 0 -0.5723 1.0851 0.1663 C 0 0 0 0 0 0 -1.7490 1.8416 0.3273 C 0 0 0 0 0 0 -1.6851 3.2439 0.4315 C 0 0 0 0 0 0 -0.4381 3.8952 0.3744 C 0 0 0 0 0 0 -2.9468 1.2156 0.3822 F 0 0 0 0 0 0 3.8383 -0.1092 -2.2842 C 0 0 0 0 0 0 4.7572 0.4782 -1.7070 O 0 0 0 0 0 0 3.9534 -0.3890 -3.7544 C 0 0 0 0 0 0 5.0577 -0.9501 -4.3621 C 0 0 0 0 0 0 4.7830 -0.9557 -5.7213 N 0 0 0 0 0 0 5.3773 -1.3035 -6.4599 H 0 0 0 0 0 0 3.5889 -0.3825 -5.8846 C 0 0 0 0 0 0 3.0358 0.0020 -4.7421 N 0 0 0 0 0 0 4.6963 -8.3134 -2.8524 H 0 0 0 0 0 0 6.3821 -6.5348 -3.2994 H 0 0 0 0 0 0 5.7185 -4.1369 -3.1849 H 0 0 0 0 0 0 2.3467 -7.6928 -2.3151 H 0 0 0 0 0 0 0.0603 -3.6998 -2.0202 H 0 0 0 0 0 0 0.9062 -3.8052 -3.5555 H 0 0 0 0 0 0 0.7638 -1.2664 -1.7185 H 0 0 0 0 0 0 1.5506 -1.3070 -3.2397 H 0 0 0 0 0 0 3.4141 -0.3523 0.3529 H 0 0 0 0 0 0 1.7739 -0.8618 0.2457 H 0 0 0 0 0 0 3.9267 2.4197 -0.1395 H 0 0 0 0 0 0 -0.6463 0.0129 0.0896 H 0 0 0 0 0 0 -2.5961 3.8117 0.5542 H 0 0 0 0 0 0 -0.3842 4.9700 0.4525 H 0 0 0 0 0 0 5.9751 -1.3253 -3.9323 H 0 0 0 0 0 0 3.1243 -0.2323 -6.8489 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 49 1 0 0 0 M END > ZINC04155402 > 9_S_11_8_12_10 > 37.9694 > 0.000121105 > 1 > 9_S_11_8_12_10 > 9_S_11_8_12_10 > ZINC04155402-2487 $$$$ ZINC04155402 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 4.5426 -7.2857 -2.3252 C 0 0 0 0 0 0 5.4736 -6.2928 -2.6877 C 0 0 0 0 0 0 5.0779 -4.9420 -2.7403 C 0 0 0 0 0 0 3.7536 -4.5793 -2.4294 C 0 0 0 0 0 0 2.8088 -5.5819 -2.0886 C 0 0 0 0 0 0 3.2131 -6.9292 -2.0257 C 0 0 0 0 0 0 1.4999 -5.2630 -1.8095 O 0 0 0 0 0 0 1.1076 -3.9665 -2.2441 C 0 0 0 0 0 0 2.1734 -2.9370 -1.8237 C 0 0 1 0 0 0 2.3285 -3.0071 -0.7457 H 0 0 0 0 0 0 3.3996 -3.2512 -2.4743 O 0 0 0 0 0 0 1.7669 -1.4967 -2.1886 C 0 0 0 0 0 0 2.8032 -0.5259 -1.8080 N 0 0 0 0 0 0 2.7031 -0.0860 -0.4049 C 0 0 0 0 0 0 2.0346 1.2524 -0.2468 C 0 0 0 0 0 0 2.6264 2.4817 -0.3899 C 0 0 0 0 0 0 1.6792 3.4694 -0.1769 N 0 0 0 0 0 0 1.8852 4.4562 -0.2313 H 0 0 0 0 0 0 0.4519 2.9135 0.1118 C 0 0 0 0 0 0 0.6537 1.5015 0.0768 C 0 0 0 0 0 0 -0.4678 0.6828 0.3473 C 0 0 0 0 0 0 -1.7280 1.2424 0.6329 C 0 0 0 0 0 0 -1.8976 2.6395 0.6576 C 0 0 0 0 0 0 -0.8012 3.4835 0.3965 C 0 0 0 0 0 0 -2.7804 0.4310 0.8843 F 0 0 0 0 0 0 3.7299 0.0178 -2.6436 C 0 0 0 0 0 0 4.5389 0.8635 -2.2507 O 0 0 0 0 0 0 3.7540 -0.3024 -4.0952 C 0 0 0 0 0 0 3.4292 -1.3589 -4.9260 C 0 0 0 0 0 0 3.7440 -1.0476 -6.2524 N 0 0 0 0 0 0 4.7257 1.5091 -4.6254 H 0 0 0 0 0 0 4.2855 0.1601 -6.1843 C 0 0 0 0 0 0 4.3267 0.6359 -4.9400 N 0 0 0 0 0 0 4.8459 -8.3218 -2.2817 H 0 0 0 0 0 0 6.4922 -6.5656 -2.9230 H 0 0 0 0 0 0 5.7923 -4.1790 -3.0129 H 0 0 0 0 0 0 2.4963 -7.6909 -1.7563 H 0 0 0 0 0 0 0.1440 -3.7266 -1.7940 H 0 0 0 0 0 0 0.9682 -3.9660 -3.3264 H 0 0 0 0 0 0 0.8443 -1.2475 -1.6636 H 0 0 0 0 0 0 1.4904 -1.4148 -3.2372 H 0 0 0 0 0 0 3.7057 -0.0500 0.0260 H 0 0 0 0 0 0 2.1822 -0.8313 0.1963 H 0 0 0 0 0 0 3.6537 2.7215 -0.6362 H 0 0 0 0 0 0 -0.3630 -0.3895 0.3404 H 0 0 0 0 0 0 -2.8702 3.0549 0.8788 H 0 0 0 0 0 0 -0.9265 4.5550 0.4162 H 0 0 0 0 0 0 2.9938 -2.3183 -4.6921 H 0 0 0 0 0 0 4.6632 0.6942 -7.0447 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 32 2 0 0 0 31 33 1 0 0 0 32 49 1 0 0 0 32 33 1 0 0 0 M END > ZINC04155402 > 9_S_11_8_12_10 > 10.702 > 8.55196e-05 > 1 > 9_S_11_8_12_10 > 9_S_11_8_12_10 > ZINC04155402-2488 $$$$ ZINC04155402 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 4.5590 -7.3304 -2.9862 C 0 0 0 0 0 0 5.3551 -6.2409 -3.3889 C 0 0 0 0 0 0 4.8774 -4.9246 -3.2378 C 0 0 0 0 0 0 3.6032 -4.6945 -2.6821 C 0 0 0 0 0 0 2.7948 -5.7930 -2.2908 C 0 0 0 0 0 0 3.2823 -7.1054 -2.4362 C 0 0 0 0 0 0 1.5419 -5.6026 -1.7571 O 0 0 0 0 0 0 1.0038 -4.3002 -1.9387 C 0 0 0 0 0 0 2.0798 -3.2433 -1.6192 C 0 0 1 0 0 0 2.4483 -3.4025 -0.6035 H 0 0 0 0 0 0 3.1589 -3.4000 -2.5394 O 0 0 0 0 0 0 1.5417 -1.8063 -1.7546 C 0 0 0 0 0 0 2.5331 -0.8037 -1.3238 N 0 0 0 0 0 0 2.4802 -0.5102 0.1229 C 0 0 0 0 0 0 2.0838 0.9031 0.4740 C 0 0 0 0 0 0 2.5629 1.6127 1.5464 C 0 0 0 0 0 0 1.9974 2.8766 1.5463 N 0 0 0 0 0 0 2.2076 3.5809 2.2405 H 0 0 0 0 0 0 1.1329 3.0265 0.4851 C 0 0 0 0 0 0 1.1549 1.7774 -0.2043 C 0 0 0 0 0 0 0.3223 1.6611 -1.3435 C 0 0 0 0 0 0 -0.4662 2.7375 -1.7895 C 0 0 0 0 0 0 -0.4603 3.9602 -1.0933 C 0 0 0 0 0 0 0.3411 4.1056 0.0551 C 0 0 0 0 0 0 -1.2245 2.5894 -2.8993 F 0 0 0 0 0 0 3.3467 -0.0836 -2.1462 C 0 0 0 0 0 0 4.1232 0.7749 -1.7376 O 0 0 0 0 0 0 3.2592 -0.2495 -3.6403 C 0 0 0 0 0 0 3.3143 0.7726 -4.5490 C 0 0 0 0 0 0 3.2950 0.1660 -5.7843 N 0 0 0 0 0 0 3.3211 0.6580 -6.6746 H 0 0 0 0 0 0 3.2625 -1.1723 -5.6466 C 0 0 0 0 0 0 4.9278 -8.3410 -3.0950 H 0 0 0 0 0 0 6.3374 -6.4189 -3.8040 H 0 0 0 0 0 0 5.5057 -4.0973 -3.5318 H 0 0 0 0 0 0 2.6727 -7.9427 -2.1275 H 0 0 0 0 0 0 0.1452 -4.1867 -1.2761 H 0 0 0 0 0 0 0.6381 -4.1944 -2.9611 H 0 0 0 0 0 0 0.6473 -1.7070 -1.1363 H 0 0 0 0 0 0 1.1739 -1.6204 -2.7629 H 0 0 0 0 0 0 3.4738 -0.7143 0.5269 H 0 0 0 0 0 0 1.8265 -1.2064 0.6500 H 0 0 0 0 0 0 3.2751 1.3217 2.3083 H 0 0 0 0 0 0 0.2753 0.7361 -1.8885 H 0 0 0 0 0 0 -1.0743 4.7794 -1.4406 H 0 0 0 0 0 0 0.3436 5.0395 0.5973 H 0 0 0 0 0 0 3.3716 1.8448 -4.3871 H 0 0 0 0 0 0 3.2618 -1.9019 -6.4431 H 0 0 0 0 0 0 3.2604 -1.4287 -4.3300 N 0 3 0 0 0 0 3.2888 -2.3479 -3.8816 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 48 1 0 0 0 32 49 2 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04155402 > 9_S_11_8_12_10 > 51.8953 > 0.000149692 > 1 > 9_S_11_8_12_10 > 9_S_11_8_12_10 > ZINC04155402-2489 $$$$ ZINC04156217 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.8401 3.7222 5.5428 C 0 0 0 0 0 0 5.3308 3.8200 5.6282 C 0 0 0 0 0 0 4.6115 2.9519 6.4736 C 0 0 0 0 0 0 3.2088 3.0411 6.5466 C 0 0 0 0 0 0 2.5195 3.9986 5.7768 C 0 0 0 0 0 0 3.2313 4.8773 4.9266 C 0 0 0 0 0 0 4.6402 4.7766 4.8554 C 0 0 0 0 0 0 2.5038 5.8963 4.1042 C 0 0 0 0 0 0 1.1723 6.2233 4.3817 N 0 0 0 0 0 0 0.7133 5.7714 5.1531 H 0 0 0 0 0 0 0.4315 7.1163 3.7023 C 0 0 0 0 0 0 -0.7386 7.3172 4.0207 O 0 0 0 0 0 0 1.1260 7.7868 2.6016 C 0 0 0 0 0 0 2.4196 7.4691 2.3575 C 0 0 0 0 0 0 3.0905 6.5106 3.1213 N 0 0 0 0 0 0 3.1919 8.1167 1.2239 C 0 0 0 0 0 0 2.2702 8.8212 0.2117 C 0 0 0 0 0 0 1.2504 9.6242 0.9036 N 0 0 0 0 0 0 0.3697 8.8295 1.7838 C 0 0 0 0 0 0 1.0965 10.9480 0.6402 C 0 0 0 0 0 0 1.6622 11.5135 -0.2962 O 0 0 0 0 0 0 0.1896 11.7622 1.5213 C 0 0 0 0 0 0 -0.9320 12.3935 0.9389 C 0 0 0 0 0 0 -1.8020 13.1768 1.7214 C 0 0 0 0 0 0 -1.5474 13.3479 3.0944 C 0 0 0 0 0 0 -0.4170 12.7457 3.6787 C 0 0 0 0 0 0 0.4594 11.9621 2.9013 C 0 0 0 0 0 0 1.8500 11.2827 3.6780 Cl 0 0 0 0 0 0 7.1283 3.0465 4.7372 H 0 0 0 0 0 0 7.2827 4.6993 5.3461 H 0 0 0 0 0 0 7.2613 3.3451 6.4752 H 0 0 0 0 0 0 5.1317 2.2127 7.0663 H 0 0 0 0 0 0 2.6611 2.3702 7.1928 H 0 0 0 0 0 0 1.4428 4.0370 5.8447 H 0 0 0 0 0 0 5.1969 5.4384 4.2062 H 0 0 0 0 0 0 3.8048 7.3694 0.7186 H 0 0 0 0 0 0 3.8781 8.8433 1.6611 H 0 0 0 0 0 0 1.7582 8.0774 -0.4000 H 0 0 0 0 0 0 2.8805 9.4058 -0.4790 H 0 0 0 0 0 0 -0.3610 8.3100 1.1633 H 0 0 0 0 0 0 -0.2109 9.4380 2.4750 H 0 0 0 0 0 0 -1.1251 12.2728 -0.1181 H 0 0 0 0 0 0 -2.6613 13.6495 1.2667 H 0 0 0 0 0 0 -2.2117 13.9497 3.6977 H 0 0 0 0 0 0 -0.2139 12.8909 4.7297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC04156217 > 15.7206 > 5.91997e-05 > 1 > ZINC04156217-2490 $$$$ ZINC04156217 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.8217 4.2645 6.0256 C 0 0 0 0 0 0 5.3328 4.0798 5.8155 C 0 0 0 0 0 0 4.6791 2.9492 6.3473 C 0 0 0 0 0 0 3.2933 2.7820 6.1622 C 0 0 0 0 0 0 2.5569 3.7411 5.4400 C 0 0 0 0 0 0 3.2057 4.8707 4.8959 C 0 0 0 0 0 0 4.5954 5.0383 5.0890 C 0 0 0 0 0 0 2.4313 5.8792 4.1172 C 0 0 0 0 0 0 1.2182 6.1792 4.4847 N 0 0 0 0 0 0 3.9460 6.1776 2.6939 H 0 0 0 0 0 0 0.4551 7.1183 3.7764 C 0 0 0 0 0 0 -0.6894 7.4001 4.1285 O 0 0 0 0 0 0 1.0711 7.7447 2.5952 C 0 0 0 0 0 0 2.3230 7.3792 2.2567 C 0 0 0 0 0 0 3.0211 6.4449 2.9941 N 0 0 0 0 0 0 3.0350 7.9437 1.0416 C 0 0 0 0 0 0 2.0659 8.6734 0.0916 C 0 0 0 0 0 0 1.1351 9.5300 0.8435 N 0 0 0 0 0 0 0.2897 8.7884 1.8023 C 0 0 0 0 0 0 1.0248 10.8569 0.5741 C 0 0 0 0 0 0 1.5416 11.3836 -0.4119 O 0 0 0 0 0 0 0.2382 11.7240 1.5174 C 0 0 0 0 0 0 -0.9019 12.3991 1.0279 C 0 0 0 0 0 0 -1.6624 13.2294 1.8736 C 0 0 0 0 0 0 -1.2782 13.4030 3.2159 C 0 0 0 0 0 0 -0.1276 12.7565 3.7057 C 0 0 0 0 0 0 0.6398 11.9260 2.8645 C 0 0 0 0 0 0 2.0648 11.1935 3.5213 Cl 0 0 0 0 0 0 7.3777 3.8078 5.2066 H 0 0 0 0 0 0 7.0811 5.3226 6.0712 H 0 0 0 0 0 0 7.1434 3.8014 6.9590 H 0 0 0 0 0 0 5.2350 2.2087 6.9046 H 0 0 0 0 0 0 2.7925 1.9188 6.5761 H 0 0 0 0 0 0 1.4927 3.6091 5.3026 H 0 0 0 0 0 0 5.0966 5.9107 4.6962 H 0 0 0 0 0 0 3.5670 7.1560 0.5068 H 0 0 0 0 0 0 3.7846 8.6533 1.3956 H 0 0 0 0 0 0 1.4754 7.9431 -0.4633 H 0 0 0 0 0 0 2.6419 9.2198 -0.6574 H 0 0 0 0 0 0 -0.4965 8.2765 1.2465 H 0 0 0 0 0 0 -0.2226 9.4360 2.5118 H 0 0 0 0 0 0 -1.1948 12.2758 -0.0056 H 0 0 0 0 0 0 -2.5374 13.7359 1.4909 H 0 0 0 0 0 0 -1.8584 14.0406 3.8674 H 0 0 0 0 0 0 0.1754 12.9034 4.7323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC04156217 > 31.5466 > 7.41069e-05 > 1 > ZINC04156217-2491 $$$$ ZINC04156217 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.7808 3.4461 5.2613 C 0 0 0 0 0 0 5.3068 3.6933 5.5070 C 0 0 0 0 0 0 4.6127 2.9352 6.4704 C 0 0 0 0 0 0 3.2431 3.1672 6.6935 C 0 0 0 0 0 0 2.5645 4.1556 5.9537 C 0 0 0 0 0 0 3.2439 4.9264 4.9789 C 0 0 0 0 0 0 4.6228 4.6805 4.7665 C 0 0 0 0 0 0 2.5276 5.9662 4.1993 C 0 0 0 0 0 0 1.2332 6.1513 4.4534 N 0 0 0 0 0 0 -1.1121 7.9806 3.5558 H 0 0 0 0 0 0 0.5766 7.0847 3.7627 C 0 0 0 0 0 0 -0.7445 7.2604 4.0341 O 0 0 0 0 0 0 1.2131 7.8624 2.7848 C 0 0 0 0 0 0 2.5747 7.5886 2.5883 C 0 0 0 0 0 0 3.2214 6.6497 3.2885 N 0 0 0 0 0 0 3.3743 8.3454 1.5502 C 0 0 0 0 0 0 2.4699 8.9782 0.4804 C 0 0 0 0 0 0 1.3744 9.7421 1.0987 N 0 0 0 0 0 0 0.4935 8.9364 1.9705 C 0 0 0 0 0 0 1.1504 11.0401 0.7586 C 0 0 0 0 0 0 1.7335 11.5978 -0.1711 O 0 0 0 0 0 0 0.1370 11.8278 1.5413 C 0 0 0 0 0 0 -1.0065 12.3179 0.8722 C 0 0 0 0 0 0 -1.9737 13.0723 1.5639 C 0 0 0 0 0 0 -1.7960 13.3562 2.9304 C 0 0 0 0 0 0 -0.6462 12.8956 3.5994 C 0 0 0 0 0 0 0.3266 12.1416 2.9129 C 0 0 0 0 0 0 1.7309 11.6300 3.7859 Cl 0 0 0 0 0 0 6.9111 2.7117 4.4662 H 0 0 0 0 0 0 7.2847 4.3667 4.9652 H 0 0 0 0 0 0 7.2692 3.0705 6.1608 H 0 0 0 0 0 0 5.1257 2.1744 7.0411 H 0 0 0 0 0 0 2.7098 2.5873 7.4327 H 0 0 0 0 0 0 1.5126 4.3213 6.1374 H 0 0 0 0 0 0 5.1604 5.2564 4.0272 H 0 0 0 0 0 0 4.0969 7.6750 1.0834 H 0 0 0 0 0 0 3.9461 9.1198 2.0626 H 0 0 0 0 0 0 2.0257 8.1914 -0.1303 H 0 0 0 0 0 0 3.0848 9.5742 -0.1953 H 0 0 0 0 0 0 -0.2444 8.4445 1.3350 H 0 0 0 0 0 0 -0.0690 9.5459 2.6748 H 0 0 0 0 0 0 -1.1401 12.1146 -0.1815 H 0 0 0 0 0 0 -2.8474 13.4399 1.0438 H 0 0 0 0 0 0 -2.5339 13.9392 3.4630 H 0 0 0 0 0 0 -0.5025 13.1294 4.6444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC04156217 > -64.4948 > 0.000105842 > 1 > ZINC04156217-2492 $$$$ ZINC04156760 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.6574 3.1482 3.9776 C 0 0 0 0 0 0 7.9300 4.2740 2.9909 C 0 0 0 0 0 0 7.9835 5.5990 3.4759 C 0 0 0 0 0 0 8.2333 6.6725 2.6015 C 0 0 0 0 0 0 8.4395 6.4293 1.2324 C 0 0 0 0 0 0 8.3902 5.1121 0.7398 C 0 0 0 0 0 0 8.1227 4.0247 1.6041 C 0 0 0 0 0 0 8.0910 2.6257 1.0404 C 0 0 0 0 0 0 8.9148 1.8044 1.4442 O 0 0 0 0 0 0 7.1556 2.3333 0.0984 N 0 0 0 0 0 0 7.1740 1.0434 -0.6128 C 0 0 0 0 0 0 5.8279 0.3117 -0.4944 C 0 0 0 0 0 0 4.6674 1.2181 -0.8427 C 0 0 0 0 0 0 4.7871 2.5682 -0.7629 C 0 0 0 0 0 0 3.6434 3.4110 -1.1410 C 0 0 0 0 0 0 3.6378 4.6390 -1.1108 O 0 0 0 0 0 0 2.5468 2.7443 -1.5466 N 0 0 0 0 0 0 1.7507 3.3006 -1.8096 H 0 0 0 0 0 0 2.4862 1.3554 -1.6161 C 0 0 0 0 0 0 3.4897 0.6070 -1.2867 N 0 0 0 0 0 0 1.1343 0.8526 -2.1136 C 0 0 0 0 0 0 1.0385 -0.6642 -2.2099 C 0 0 0 0 0 0 1.3882 -1.3243 -3.4087 C 0 0 0 0 0 0 1.2953 -2.7272 -3.4973 C 0 0 0 0 0 0 0.8514 -3.4764 -2.3919 C 0 0 0 0 0 0 0.4997 -2.8232 -1.1962 C 0 0 0 0 0 0 0.5912 -1.4204 -1.1040 C 0 0 0 0 0 0 0.7616 -4.8240 -2.4793 F 0 0 0 0 0 0 6.0649 3.2548 -0.2872 C 0 0 0 0 0 0 8.5289 2.4977 4.0612 H 0 0 0 0 0 0 7.4332 3.5333 4.9726 H 0 0 0 0 0 0 6.8070 2.5467 3.6555 H 0 0 0 0 0 0 7.8352 5.8011 4.5270 H 0 0 0 0 0 0 8.2733 7.6823 2.9835 H 0 0 0 0 0 0 8.6407 7.2519 0.5614 H 0 0 0 0 0 0 8.5636 4.9355 -0.3121 H 0 0 0 0 0 0 7.9707 0.3784 -0.2752 H 0 0 0 0 0 0 7.3876 1.2460 -1.6630 H 0 0 0 0 0 0 5.6882 -0.0477 0.5259 H 0 0 0 0 0 0 5.8201 -0.5663 -1.1419 H 0 0 0 0 0 0 0.9306 1.2826 -3.0950 H 0 0 0 0 0 0 0.3503 1.2138 -1.4468 H 0 0 0 0 0 0 1.7360 -0.7617 -4.2629 H 0 0 0 0 0 0 1.5660 -3.2345 -4.4113 H 0 0 0 0 0 0 0.1622 -3.4039 -0.3506 H 0 0 0 0 0 0 0.3238 -0.9321 -0.1781 H 0 0 0 0 0 0 5.7764 3.8913 0.5513 H 0 0 0 0 0 0 6.4206 3.9141 -1.0797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC04156760 > 25.2028 > 0.000102096 > 1 > ZINC04156760-2493 $$$$ ZINC04156760 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.4527 2.4456 3.7553 C 0 0 0 0 0 0 7.6470 3.7906 3.0708 C 0 0 0 0 0 0 7.5470 4.9647 3.8489 C 0 0 0 0 0 0 7.7186 6.2310 3.2605 C 0 0 0 0 0 0 7.9991 6.3348 1.8870 C 0 0 0 0 0 0 8.1025 5.1705 1.1034 C 0 0 0 0 0 0 7.9158 3.8914 1.6780 C 0 0 0 0 0 0 8.0477 2.6669 0.8068 C 0 0 0 0 0 0 8.9285 1.8455 1.0637 O 0 0 0 0 0 0 7.1928 2.5280 -0.2408 N 0 0 0 0 0 0 7.3872 1.4635 -1.2411 C 0 0 0 0 0 0 6.1404 0.5746 -1.3835 C 0 0 0 0 0 0 4.8819 1.4063 -1.5093 C 0 0 0 0 0 0 4.8280 2.6950 -1.1101 C 0 0 0 0 0 0 3.5620 3.4370 -1.2838 C 0 0 0 0 0 0 3.4610 4.6154 -0.9465 O 0 0 0 0 0 0 2.4730 2.7543 -1.8496 N 0 0 0 0 0 0 3.8394 -0.1993 -2.3185 H 0 0 0 0 0 0 2.6208 1.5141 -2.2019 C 0 0 0 0 0 0 3.7888 0.7800 -2.0751 N 0 0 0 0 0 0 1.4643 0.7425 -2.8214 C 0 0 0 0 0 0 1.2349 -0.6077 -2.1542 C 0 0 0 0 0 0 1.4504 -1.8024 -2.8759 C 0 0 0 0 0 0 1.2408 -3.0503 -2.2563 C 0 0 0 0 0 0 0.8126 -3.1112 -0.9170 C 0 0 0 0 0 0 0.5907 -1.9234 -0.1958 C 0 0 0 0 0 0 0.7983 -0.6741 -0.8125 C 0 0 0 0 0 0 0.6149 -4.3113 -0.3239 F 0 0 0 0 0 0 6.0192 3.3998 -0.4658 C 0 0 0 0 0 0 8.3819 1.8746 3.7409 H 0 0 0 0 0 0 7.1525 2.5659 4.7964 H 0 0 0 0 0 0 6.6805 1.8623 3.2531 H 0 0 0 0 0 0 7.3395 4.9011 4.9075 H 0 0 0 0 0 0 7.6411 7.1228 3.8656 H 0 0 0 0 0 0 8.1403 7.3064 1.4359 H 0 0 0 0 0 0 8.3315 5.2615 0.0513 H 0 0 0 0 0 0 8.2548 0.8341 -1.0353 H 0 0 0 0 0 0 7.5989 1.9467 -2.1958 H 0 0 0 0 0 0 6.0450 -0.0526 -0.4958 H 0 0 0 0 0 0 6.2488 -0.0942 -2.2382 H 0 0 0 0 0 0 1.6501 0.6172 -3.8887 H 0 0 0 0 0 0 0.5482 1.3299 -2.7387 H 0 0 0 0 0 0 1.7708 -1.7714 -3.9075 H 0 0 0 0 0 0 1.4028 -3.9661 -2.8054 H 0 0 0 0 0 0 0.2593 -1.9751 0.8308 H 0 0 0 0 0 0 0.6243 0.2336 -0.2511 H 0 0 0 0 0 0 5.6558 3.8168 0.4751 H 0 0 0 0 0 0 6.3137 4.2397 -1.0959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 29 1 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC04156760 > 38.1706 > 0.000132753 > 1 > ZINC04156760-2494 $$$$ ZINC04156760 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.6444 2.2899 3.6348 C 0 0 0 0 0 0 7.5696 3.7187 3.1165 C 0 0 0 0 0 0 7.2379 4.7502 4.0219 C 0 0 0 0 0 0 7.1585 6.0862 3.5879 C 0 0 0 0 0 0 7.4175 6.4047 2.2434 C 0 0 0 0 0 0 7.7492 5.3839 1.3333 C 0 0 0 0 0 0 7.8168 4.0347 1.7527 C 0 0 0 0 0 0 8.1778 2.9707 0.7473 C 0 0 0 0 0 0 9.2181 2.3304 0.8984 O 0 0 0 0 0 0 7.3357 2.7794 -0.3028 N 0 0 0 0 0 0 7.7092 1.9023 -1.4251 C 0 0 0 0 0 0 6.6844 0.7769 -1.6303 C 0 0 0 0 0 0 5.2760 1.3197 -1.7193 C 0 0 0 0 0 0 4.9498 2.5584 -1.1439 C 0 0 0 0 0 0 3.6165 2.9708 -1.2979 C 0 0 0 0 0 0 3.1932 4.1523 -0.7759 O 0 0 0 0 0 0 2.7230 2.2250 -1.9539 N 0 0 0 0 0 0 3.8356 4.5362 -0.2068 H 0 0 0 0 0 0 3.1398 1.0658 -2.4511 C 0 0 0 0 0 0 4.3741 0.5767 -2.3752 N 0 0 0 0 0 0 2.1045 0.2156 -3.1659 C 0 0 0 0 0 0 1.3884 -0.7565 -2.2392 C 0 0 0 0 0 0 1.8165 -2.0988 -2.1450 C 0 0 0 0 0 0 1.1493 -2.9956 -1.2872 C 0 0 0 0 0 0 0.0538 -2.5561 -0.5205 C 0 0 0 0 0 0 -0.3750 -1.2185 -0.6096 C 0 0 0 0 0 0 0.2901 -0.3197 -1.4668 C 0 0 0 0 0 0 -0.5854 -3.4189 0.3035 F 0 0 0 0 0 0 5.9928 3.3893 -0.3986 C 0 0 0 0 0 0 8.6641 1.9102 3.5571 H 0 0 0 0 0 0 7.3466 2.2276 4.6817 H 0 0 0 0 0 0 6.9868 1.6340 3.0637 H 0 0 0 0 0 0 7.0457 4.5228 5.0609 H 0 0 0 0 0 0 6.9085 6.8679 4.2909 H 0 0 0 0 0 0 7.3706 7.4327 1.9134 H 0 0 0 0 0 0 7.9628 5.6419 0.3057 H 0 0 0 0 0 0 8.7048 1.4690 -1.3201 H 0 0 0 0 0 0 7.7474 2.5189 -2.3236 H 0 0 0 0 0 0 6.7276 0.0718 -0.7997 H 0 0 0 0 0 0 6.9191 0.2154 -2.5353 H 0 0 0 0 0 0 2.5883 -0.3333 -3.9742 H 0 0 0 0 0 0 1.3708 0.8679 -3.6407 H 0 0 0 0 0 0 2.6625 -2.4425 -2.7233 H 0 0 0 0 0 0 1.4765 -4.0219 -1.2116 H 0 0 0 0 0 0 -1.2128 -0.8845 -0.0160 H 0 0 0 0 0 0 -0.0371 0.7095 -1.5230 H 0 0 0 0 0 0 5.5811 3.5709 0.5957 H 0 0 0 0 0 0 6.0858 4.3573 -0.8928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 29 1 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 19 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC04156760 > -52.1587 > 0.000113071 > 1 > ZINC04156760-2495 $$$$ ZINC04157149 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 7.7765 1.8697 0.4497 C 0 0 0 0 0 0 7.6790 3.3849 0.3231 C 0 0 0 0 0 0 8.7007 4.0551 0.4460 O 0 0 0 0 0 0 6.4454 3.8586 0.0803 N 0 0 0 0 0 0 6.0193 5.1282 -0.0840 C 0 0 0 0 0 0 6.7790 6.0974 -0.0183 O 0 0 0 0 0 0 4.5677 5.2723 -0.3522 C 0 0 0 0 0 0 4.1243 6.5369 -0.5302 C 0 0 0 0 0 0 2.7338 6.8499 -0.8057 C 0 0 0 0 0 0 2.2769 8.1702 -0.9921 C 0 0 0 0 0 0 0.9145 8.4066 -1.2590 C 0 0 0 0 0 0 0.0157 7.3251 -1.3387 C 0 0 0 0 0 0 0.4797 6.0078 -1.1509 C 0 0 0 0 0 0 1.8424 5.7681 -0.8832 C 0 0 0 0 0 0 2.2697 4.4737 -0.7029 O 0 0 0 0 0 0 3.5853 4.1155 -0.4372 C 0 0 0 0 0 0 3.9053 2.8872 -0.2854 N 0 0 0 0 0 0 2.9119 1.9087 -0.3919 C 0 0 0 0 0 0 2.1291 1.6056 0.7438 C 0 0 0 0 0 0 1.1233 0.6245 0.6799 C 0 0 0 0 0 0 0.8944 -0.0712 -0.5205 C 0 0 0 0 0 0 1.6756 0.2082 -1.6597 C 0 0 0 0 0 0 2.6934 1.1972 -1.6023 C 0 0 0 0 0 0 3.4672 1.4500 -2.7606 C 0 0 0 0 0 0 3.2299 0.7373 -3.9518 C 0 0 0 0 0 0 2.2170 -0.2377 -4.0000 C 0 0 0 0 0 0 1.4418 -0.5021 -2.8557 C 0 0 0 0 0 0 0.3468 10.0182 -1.4884 Cl 0 0 0 0 0 0 8.8107 1.5695 0.6221 H 0 0 0 0 0 0 7.1767 1.5151 1.2878 H 0 0 0 0 0 0 7.4305 1.3838 -0.4627 H 0 0 0 0 0 0 5.7123 3.1612 0.0069 H 0 0 0 0 0 0 4.8000 7.3802 -0.4759 H 0 0 0 0 0 0 2.9626 9.0031 -0.9327 H 0 0 0 0 0 0 -1.0290 7.5080 -1.5441 H 0 0 0 0 0 0 -0.2102 5.1786 -1.2129 H 0 0 0 0 0 0 2.2953 2.1299 1.6737 H 0 0 0 0 0 0 0.5276 0.4041 1.5537 H 0 0 0 0 0 0 0.1202 -0.8238 -0.5608 H 0 0 0 0 0 0 4.2513 2.1914 -2.7495 H 0 0 0 0 0 0 3.8267 0.9391 -4.8296 H 0 0 0 0 0 0 2.0354 -0.7846 -4.9140 H 0 0 0 0 0 0 0.6678 -1.2544 -2.9009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04157149 > 18.6513 > 9.37778e-05 > 1 > ZINC04157149-2496 $$$$ ZINC04161027 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -5.6041 10.4402 2.6241 C 0 0 0 0 0 0 -5.2264 11.3914 1.5022 C 0 0 0 0 0 0 -5.7401 12.7014 1.4740 C 0 0 0 0 0 0 -5.3672 13.5543 0.4178 C 0 0 0 0 0 0 -5.8639 14.8734 0.3592 C 0 0 0 0 0 0 -5.4854 15.7187 -0.7007 C 0 0 0 0 0 0 -4.6129 15.2453 -1.6979 C 0 0 0 0 0 0 -4.1214 13.9270 -1.6320 C 0 0 0 0 0 0 -4.4859 13.0626 -0.5814 C 0 0 0 0 0 0 -3.9957 11.8075 -0.5513 N 0 0 0 0 0 0 -4.3587 11.0024 0.4617 C 0 0 0 0 0 0 -3.6615 9.3811 0.4067 S 0 0 0 0 0 0 -2.6188 9.3265 -1.0902 C 0 0 0 0 0 0 -1.9103 7.9949 -1.3347 C 0 0 0 0 0 0 -1.1894 7.8787 -2.3228 O 0 0 0 0 0 0 -2.1278 7.0228 -0.4354 N 0 0 0 0 0 0 -1.6142 5.7089 -0.4045 C 0 0 0 0 0 0 -1.9973 4.9370 0.6182 N 0 0 0 0 0 0 -1.4055 3.6818 0.4993 C 0 0 0 0 0 0 -1.5636 2.5917 1.3819 C 0 0 0 0 0 0 -0.9095 1.3644 1.1550 C 0 0 0 0 0 0 -0.0781 1.2065 0.0297 C 0 0 0 0 0 0 0.0997 2.2754 -0.8691 C 0 0 0 0 0 0 -0.5581 3.4968 -0.6334 C 0 0 0 0 0 0 -0.5113 4.9774 -1.5857 S 0 0 0 0 0 0 -4.7136 10.1186 3.1656 H 0 0 0 0 0 0 -6.2816 10.9096 3.3377 H 0 0 0 0 0 0 -6.0983 9.5552 2.2216 H 0 0 0 0 0 0 -6.4085 13.0475 2.2479 H 0 0 0 0 0 0 -6.5339 15.2413 1.1224 H 0 0 0 0 0 0 -5.8638 16.7313 -0.7499 H 0 0 0 0 0 0 -4.3201 15.8917 -2.5133 H 0 0 0 0 0 0 -3.4523 13.5615 -2.3954 H 0 0 0 0 0 0 -1.8649 10.1114 -1.0241 H 0 0 0 0 0 0 -3.2368 9.5531 -1.9594 H 0 0 0 0 0 0 -2.7460 7.2729 0.3221 H 0 0 0 0 0 0 -2.2008 2.7141 2.2436 H 0 0 0 0 0 0 -1.0463 0.5438 1.8454 H 0 0 0 0 0 0 0.4235 0.2633 -0.1431 H 0 0 0 0 0 0 0.7348 2.1674 -1.7364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC04161027 > -53.655 > 0.000102998 > 1 > ZINC04161027-2497 $$$$ ZINC04162197 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 1.1729 3.5927 -0.0844 C 0 0 0 0 0 0 1.2241 2.0762 -0.0223 C 0 0 0 0 0 0 2.4597 1.4038 -0.0273 C 0 0 0 0 0 0 2.4686 -0.0025 0.0314 C 0 0 0 0 0 0 3.6999 -0.7003 0.0276 C 0 0 0 0 0 0 3.6526 -2.0998 0.0878 C 0 0 0 0 0 0 2.4564 -2.7807 0.1488 C 0 0 0 0 0 0 1.2264 -2.1091 0.1537 C 0 0 0 0 0 0 1.2210 -0.6971 0.0941 C 0 0 0 0 0 0 0.0424 -0.0435 0.0987 N 0 0 0 0 0 0 0.0492 1.3002 0.0404 C 0 0 0 0 0 0 -1.5497 2.0543 0.0556 S 0 0 0 0 0 0 -2.7687 0.7079 0.0224 C 0 0 0 0 0 0 -4.2014 1.2177 0.0281 C 0 0 0 0 0 0 -4.9591 1.1703 -1.0909 C 0 0 0 0 0 0 -6.3354 1.6566 -1.1379 C 0 0 0 0 0 0 -7.0430 1.6179 -2.1389 O 0 0 0 0 0 0 -6.8128 2.1651 0.0108 N 0 0 0 0 0 0 -7.7602 2.5052 -0.0124 H 0 0 0 0 0 0 -6.0946 2.2545 1.2268 C 0 0 0 0 0 0 -4.7638 1.7837 1.2755 C 0 0 0 0 0 0 -4.0508 1.8711 2.4932 C 0 0 0 0 0 0 -4.6611 2.4217 3.6375 C 0 0 0 0 0 0 -5.9883 2.8883 3.5767 C 0 0 0 0 0 0 -6.7082 2.8054 2.3699 C 0 0 0 0 0 0 2.6946 -4.1155 0.1986 O 0 0 0 0 0 0 4.0919 -4.2573 0.1658 C 0 0 0 0 0 0 4.6805 -2.9831 0.0973 O 0 0 0 0 0 0 0.6697 3.9919 0.7971 H 0 0 0 0 0 0 2.1712 4.0281 -0.1299 H 0 0 0 0 0 0 0.6219 3.9178 -0.9679 H 0 0 0 0 0 0 3.3860 1.9569 -0.0754 H 0 0 0 0 0 0 4.6483 -0.1875 -0.0197 H 0 0 0 0 0 0 0.2996 -2.6568 0.2015 H 0 0 0 0 0 0 -2.5858 0.1336 -0.8865 H 0 0 0 0 0 0 -2.6077 0.0212 0.8539 H 0 0 0 0 0 0 -4.5420 0.7652 -2.0004 H 0 0 0 0 0 0 -3.0303 1.5257 2.5637 H 0 0 0 0 0 0 -4.1072 2.4875 4.5631 H 0 0 0 0 0 0 -6.4532 3.3107 4.4558 H 0 0 0 0 0 0 -7.7259 3.1655 2.3308 H 0 0 0 0 0 0 4.4293 -4.7688 1.0681 H 0 0 0 0 0 0 4.3800 -4.8414 -0.7091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04162197 > -31.6489 > 0.000103241 > 1 > ZINC04162197-2498 $$$$ ZINC04162974 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -1.1105 -0.4990 0.0995 C 0 0 0 0 0 0 0.1262 0.3763 0.1075 C 0 0 0 0 0 0 0.0173 1.7514 0.3972 C 0 0 0 0 0 0 1.1662 2.5660 0.4020 C 0 0 0 0 0 0 2.4424 2.0356 0.1191 C 0 0 0 0 0 0 2.5292 0.6426 -0.1735 C 0 0 0 0 0 0 1.3881 -0.1801 -0.1810 C 0 0 0 0 0 0 4.2052 0.2077 -0.4940 S 0 0 0 0 0 0 4.6428 1.9033 -0.2127 C 0 0 0 0 0 0 3.6448 2.7388 0.0940 N 0 0 0 0 0 0 5.9375 2.4605 -0.2799 N 0 0 0 0 0 0 7.1032 1.8586 -0.5629 C 0 0 0 0 0 0 7.2231 0.6636 -0.8205 O 0 0 0 0 0 0 8.3510 2.7404 -0.5582 C 0 0 0 0 0 0 8.0532 4.4968 -0.1626 S 0 0 0 0 0 0 9.6360 5.2872 -0.2228 C 0 0 0 0 0 0 9.8022 6.6607 0.0313 C 0 0 0 0 0 0 8.7369 7.5320 0.3550 C 0 0 0 0 0 0 8.9981 8.8949 0.5937 C 0 0 0 0 0 0 10.3154 9.3825 0.5093 C 0 0 0 0 0 0 11.3679 8.5045 0.1861 C 0 0 0 0 0 0 11.1276 7.1390 -0.0561 C 0 0 0 0 0 0 12.1436 6.3188 -0.3626 N 0 0 0 0 0 0 11.8586 5.0424 -0.5806 C 0 0 0 0 0 0 10.6598 4.4787 -0.5280 N 0 0 0 0 0 0 -1.5374 -0.5396 -0.9030 H 0 0 0 0 0 0 -0.8717 -1.5160 0.4126 H 0 0 0 0 0 0 -1.8696 -0.1104 0.7793 H 0 0 0 0 0 0 -0.9475 2.1872 0.6163 H 0 0 0 0 0 0 1.0814 3.6179 0.6244 H 0 0 0 0 0 0 1.4934 -1.2307 -0.4089 H 0 0 0 0 0 0 6.0002 3.4491 -0.0893 H 0 0 0 0 0 0 9.0594 2.3311 0.1625 H 0 0 0 0 0 0 8.8234 2.6742 -1.5386 H 0 0 0 0 0 0 7.7218 7.1682 0.4224 H 0 0 0 0 0 0 8.1872 9.5675 0.8420 H 0 0 0 0 0 0 10.5187 10.4281 0.6921 H 0 0 0 0 0 0 12.3811 8.8696 0.1192 H 0 0 0 0 0 0 12.6880 4.3956 -0.8262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 M END > ZINC04162974 > -122.036 > 0.000161523 > 1 > ZINC04162974-2499 $$$$ ZINC04164065 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.3478 1.0844 -2.8109 C 0 0 0 0 0 0 -2.5053 1.7859 -3.8635 C 0 0 0 0 0 0 -3.1403 2.3201 -5.0048 C 0 0 0 0 0 0 -2.3888 2.9747 -5.9975 C 0 0 0 0 0 0 -0.9963 3.1021 -5.8511 C 0 0 0 0 0 0 -0.3546 2.5731 -4.7157 C 0 0 0 0 0 0 -1.1001 1.9026 -3.7154 C 0 0 0 0 0 0 -0.5093 1.3653 -2.5385 N 0 0 0 0 0 0 0.7708 1.0576 -2.2680 C 0 0 0 0 0 0 1.7082 1.2081 -3.0472 O 0 0 0 0 0 0 1.0496 0.4742 -0.8832 C 0 0 0 0 0 0 -0.4324 -0.0549 0.0446 S 0 0 0 0 0 0 0.1809 -0.7160 1.5538 C 0 0 0 0 0 0 -0.7900 -1.2690 2.4243 C 0 0 0 0 0 0 -0.4001 -1.8084 3.6280 C 0 0 0 0 0 0 0.9771 -1.7892 3.9527 C 0 0 0 0 0 0 1.6874 -2.2010 4.9977 N 0 0 0 0 0 0 3.0089 -1.8932 4.7295 N 0 0 0 0 0 0 3.0997 -1.3092 3.5259 C 0 0 0 0 0 0 1.8379 -1.2144 2.9963 N 0 0 0 0 0 0 1.4872 -0.6649 1.7932 N 0 0 0 0 0 0 4.3619 -0.8516 2.9371 C 0 0 0 0 0 0 4.5922 -0.9054 1.5429 C 0 0 0 0 0 0 5.8103 -0.4499 1.0016 C 0 0 0 0 0 0 6.8119 0.0597 1.8492 C 0 0 0 0 0 0 6.5952 0.1110 3.2391 C 0 0 0 0 0 0 5.3762 -0.3434 3.7794 C 0 0 0 0 0 0 -3.2872 1.6129 -1.8592 H 0 0 0 0 0 0 -4.3971 1.0431 -3.1040 H 0 0 0 0 0 0 -3.0028 0.0601 -2.6662 H 0 0 0 0 0 0 -4.2100 2.2312 -5.1274 H 0 0 0 0 0 0 -2.8802 3.3814 -6.8696 H 0 0 0 0 0 0 -0.4159 3.6086 -6.6084 H 0 0 0 0 0 0 0.7138 2.7020 -4.6322 H 0 0 0 0 0 0 -1.1497 1.1101 -1.8024 H 0 0 0 0 0 0 1.7164 -0.3808 -0.9987 H 0 0 0 0 0 0 1.5901 1.2192 -0.2986 H 0 0 0 0 0 0 -1.8389 -1.2667 2.1434 H 0 0 0 0 0 0 -1.1050 -2.2406 4.3290 H 0 0 0 0 0 0 3.8414 -1.3021 0.8759 H 0 0 0 0 0 0 5.9769 -0.4940 -0.0651 H 0 0 0 0 0 0 7.7469 0.4079 1.4340 H 0 0 0 0 0 0 7.3636 0.4978 3.8927 H 0 0 0 0 0 0 5.2192 -0.3013 4.8482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 21 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04164065 > 5.41573 > 0.000138481 > 1 > ZINC04164065-2500 $$$$ ZINC04164917 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 2.4138 -1.6811 4.7615 C 0 0 0 0 0 0 2.1308 -0.4191 5.3450 O 0 0 0 0 0 0 1.9473 0.6635 4.5090 C 0 0 0 0 0 0 2.1210 0.6140 3.1047 C 0 0 0 0 0 0 1.9010 1.7552 2.2991 C 0 0 0 0 0 0 1.5375 2.9703 2.9221 C 0 0 0 0 0 0 1.3640 3.0453 4.3240 C 0 0 0 0 0 0 1.5689 1.8882 5.0987 C 0 0 0 0 0 0 1.3920 1.9902 6.4463 O 0 0 0 0 0 0 1.0025 4.1901 5.0062 O 0 0 0 0 0 0 0.7859 5.3747 4.2534 C 0 0 0 0 0 0 2.0974 1.7073 0.7814 C 0 0 2 0 0 0 3.0675 2.1412 0.5330 H 0 0 0 0 0 0 1.0760 2.4895 0.0739 N 0 0 2 0 0 0 -0.2359 1.9335 -0.2432 C 0 0 1 0 0 0 -0.9485 2.3309 0.4803 H 0 0 0 0 0 0 -0.5577 2.4547 -1.6394 C 0 0 0 0 0 0 0.6574 3.2715 -1.8985 C 0 0 0 0 0 0 1.5324 3.2467 -0.9596 N 0 0 0 0 0 0 0.7908 4.0035 -3.1402 C 0 0 0 0 0 0 1.9201 4.7394 -3.3958 C 0 0 0 0 0 0 1.8542 5.3820 -4.6692 C 0 0 0 0 0 0 0.6858 5.1203 -5.3434 C 0 0 0 0 0 0 -0.3736 4.0722 -4.4329 S 0 0 0 0 0 0 -0.2489 0.4174 -0.1444 C 0 0 0 0 0 0 -1.4500 -0.2963 -0.3390 C 0 0 0 0 0 0 -1.4559 -1.7025 -0.2667 C 0 0 0 0 0 0 -0.2604 -2.3980 -0.0036 C 0 0 0 0 0 0 0.9389 -1.6874 0.1957 C 0 0 0 0 0 0 0.9511 -0.2799 0.1417 C 0 0 0 0 0 0 2.1494 0.3746 0.3425 O 0 0 0 0 0 0 3.3707 -1.6717 4.2381 H 0 0 0 0 0 0 2.4762 -2.4335 5.5475 H 0 0 0 0 0 0 1.6259 -1.9887 4.0723 H 0 0 0 0 0 0 2.4215 -0.3038 2.6255 H 0 0 0 0 0 0 1.3969 3.8410 2.3005 H 0 0 0 0 0 0 1.1474 2.8826 6.6420 H 0 0 0 0 0 0 0.5056 6.1839 4.9277 H 0 0 0 0 0 0 1.6901 5.6835 3.7269 H 0 0 0 0 0 0 -0.0256 5.2484 3.5354 H 0 0 0 0 0 0 -0.6495 1.6572 -2.3776 H 0 0 0 0 0 0 -1.4615 3.0637 -1.6503 H 0 0 0 0 0 0 2.7707 4.8387 -2.7360 H 0 0 0 0 0 0 2.6565 6.0042 -5.0398 H 0 0 0 0 0 0 0.3821 5.4760 -6.3179 H 0 0 0 0 0 0 -2.3682 0.2327 -0.5486 H 0 0 0 0 0 0 -2.3762 -2.2484 -0.4176 H 0 0 0 0 0 0 -0.2620 -3.4771 0.0463 H 0 0 0 0 0 0 1.8552 -2.2223 0.3975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 M END > ZINC04164917 > 12_R_31_14_5_13 > 15_S_14_25_17_16 > 21.5334 > 9.63927e-05 > 1 > 12_R_31_14_5_13 > 14_S_19_12_15 > 15_S_14_25_17_16 > 12_R_31_14_5_13 > 14_S_19_12_15 > 15_S_14_25_17_16 > ZINC04164917-2501 $$$$ ZINC04167555 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 8.8123 3.7375 0.0300 C 0 0 0 0 0 0 8.8687 2.3387 -0.1240 C 0 0 0 0 0 0 7.6776 1.5893 -0.1885 C 0 0 0 0 0 0 6.4277 2.2331 -0.0997 C 0 0 0 0 0 0 6.3726 3.6356 0.0546 C 0 0 0 0 0 0 7.5645 4.3847 0.1191 C 0 0 0 0 0 0 4.9597 1.2486 -0.1860 S 0 0 0 0 0 0 3.5206 2.3477 -0.0447 C 0 0 0 0 0 0 2.2057 1.5543 -0.1123 C 0 0 0 0 0 0 0.9585 2.4356 0.0027 C 0 0 0 0 0 0 1.0728 3.6529 0.1333 O 0 0 0 0 0 0 -0.2141 1.7875 -0.0496 N 0 0 0 0 0 0 -1.5124 2.3323 0.0290 C 0 0 0 0 0 0 -2.5507 1.5008 -0.0433 N 0 0 0 0 0 0 -3.7892 2.1551 0.0441 C 0 0 0 0 0 0 -3.6385 3.5163 0.1876 C 0 0 0 0 0 0 -1.9698 4.0198 0.2161 S 0 0 0 0 0 0 -5.0374 1.3800 -0.0231 C 0 0 0 0 0 0 -6.2853 2.0438 -0.1846 C 0 0 0 0 0 0 -7.4982 1.3193 -0.2462 C 0 0 0 0 0 0 -7.4312 -0.0775 -0.1415 C 0 0 0 0 0 0 -6.2287 -0.7324 0.0159 C 0 0 0 0 0 0 -5.0123 -0.0353 0.0794 C 0 0 0 0 0 0 -6.4462 -2.0699 0.0907 O 0 0 0 0 0 0 -7.8356 -2.2401 -0.0266 C 0 0 0 0 0 0 -8.4424 -0.9815 -0.1713 O 0 0 0 0 0 0 9.7254 4.3135 0.0796 H 0 0 0 0 0 0 9.8242 1.8394 -0.1926 H 0 0 0 0 0 0 7.7217 0.5165 -0.3066 H 0 0 0 0 0 0 5.4301 4.1549 0.1252 H 0 0 0 0 0 0 7.5200 5.4576 0.2372 H 0 0 0 0 0 0 3.5563 3.0834 -0.8496 H 0 0 0 0 0 0 3.5819 2.8921 0.8989 H 0 0 0 0 0 0 2.1859 0.8155 0.6894 H 0 0 0 0 0 0 2.1602 1.0065 -1.0540 H 0 0 0 0 0 0 -0.1830 0.7877 -0.1589 H 0 0 0 0 0 0 -4.4103 4.2627 0.2847 H 0 0 0 0 0 0 -6.3226 3.1188 -0.2695 H 0 0 0 0 0 0 -8.4469 1.8198 -0.3708 H 0 0 0 0 0 0 -4.0858 -0.5749 0.2055 H 0 0 0 0 0 0 -8.0562 -2.8553 -0.8998 H 0 0 0 0 0 0 -8.2207 -2.7317 0.8676 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04167555 > -4.5389 > 0.0001416 > 1 > ZINC04167555-2502 $$$$ ZINC04169847 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 0.3339 17.7184 3.3787 C 0 0 0 0 0 0 0.8991 16.3201 3.1240 C 0 0 0 0 0 0 -0.1616 15.4825 2.6882 O 0 0 0 0 0 0 0.1192 14.1653 2.3989 C 0 0 0 0 0 0 -0.9582 13.3636 1.9754 C 0 0 0 0 0 0 -0.7674 12.0051 1.6575 C 0 0 0 0 0 0 0.5154 11.4209 1.7550 C 0 0 0 0 0 0 1.5997 12.2205 2.1841 C 0 0 0 0 0 0 1.4049 13.5797 2.5023 C 0 0 0 0 0 0 0.7180 9.9749 1.4164 C 0 0 0 0 0 0 2.0095 9.4526 1.2408 N 0 0 0 0 0 0 2.7982 10.0685 1.3353 H 0 0 0 0 0 0 2.3034 8.1728 0.9358 C 0 0 0 0 0 0 3.4736 7.8197 0.8069 O 0 0 0 0 0 0 1.1443 7.2973 0.7806 C 0 0 0 0 0 0 -0.0793 7.8348 0.9495 C 0 0 0 0 0 0 -0.2950 9.1750 1.2655 N 0 0 0 0 0 0 -1.2500 7.1325 0.8325 O 0 0 0 0 0 0 -1.2075 5.7891 0.5233 C 0 0 0 0 0 0 -2.4351 5.1108 0.4144 C 0 0 0 0 0 0 -2.4699 3.7409 0.1019 C 0 0 0 0 0 0 -1.2704 3.0332 -0.1055 C 0 0 0 0 0 0 -1.3200 1.6589 -0.4184 C 0 0 0 0 0 0 -0.1310 0.9369 -0.6288 C 0 0 0 0 0 0 1.1114 1.5883 -0.5266 C 0 0 0 0 0 0 1.1668 2.9604 -0.2144 C 0 0 0 0 0 0 -0.0213 3.7001 -0.0000 C 0 0 0 0 0 0 0.0083 5.0842 0.3159 C 0 0 0 0 0 0 1.3273 5.8366 0.4385 C 0 0 0 0 0 0 -0.1044 18.1328 2.4706 H 0 0 0 0 0 0 -0.4429 17.6912 4.1431 H 0 0 0 0 0 0 1.1142 18.4003 3.7167 H 0 0 0 0 0 0 1.3400 15.9299 4.0428 H 0 0 0 0 0 0 1.6799 16.3732 2.3637 H 0 0 0 0 0 0 -1.9441 13.7981 1.8949 H 0 0 0 0 0 0 -1.6151 11.4161 1.3361 H 0 0 0 0 0 0 2.5916 11.8071 2.2850 H 0 0 0 0 0 0 2.2597 14.1529 2.8269 H 0 0 0 0 0 0 -3.3571 5.6505 0.5729 H 0 0 0 0 0 0 -3.4224 3.2381 0.0228 H 0 0 0 0 0 0 -2.2706 1.1521 -0.4986 H 0 0 0 0 0 0 -0.1726 -0.1158 -0.8684 H 0 0 0 0 0 0 2.0254 1.0353 -0.6879 H 0 0 0 0 0 0 2.1371 3.4276 -0.1441 H 0 0 0 0 0 0 1.8735 5.7673 -0.5028 H 0 0 0 0 0 0 1.9387 5.3736 1.2137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 29 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04169847 > -0.0975215 > 0.000102484 > 1 > ZINC04169847-2503 $$$$ ZINC04169847 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 0.3109 17.6737 3.4930 C 0 0 0 0 0 0 0.8379 16.2475 3.3256 C 0 0 0 0 0 0 -0.1029 15.5109 2.5580 O 0 0 0 0 0 0 0.1759 14.1923 2.2724 C 0 0 0 0 0 0 -0.7674 13.4989 1.4885 C 0 0 0 0 0 0 -0.5697 12.1471 1.1455 C 0 0 0 0 0 0 0.5842 11.4664 1.5890 C 0 0 0 0 0 0 1.5367 12.1545 2.3701 C 0 0 0 0 0 0 1.3359 13.5066 2.7114 C 0 0 0 0 0 0 0.7926 10.0320 1.2373 C 0 0 0 0 0 0 1.9993 9.6023 0.9934 N 0 0 0 0 0 0 -1.2391 9.4903 1.4526 H 0 0 0 0 0 0 2.2444 8.2579 0.6713 C 0 0 0 0 0 0 3.3835 7.8582 0.4346 O 0 0 0 0 0 0 1.0898 7.3489 0.6318 C 0 0 0 0 0 0 -0.1247 7.8564 0.9071 C 0 0 0 0 0 0 -0.3080 9.1849 1.2158 N 0 0 0 0 0 0 -1.2756 7.1106 0.9079 O 0 0 0 0 0 0 -1.2244 5.7644 0.6143 C 0 0 0 0 0 0 -2.4361 5.0492 0.6300 C 0 0 0 0 0 0 -2.4579 3.6740 0.3403 C 0 0 0 0 0 0 -1.2619 2.9985 0.0308 C 0 0 0 0 0 0 -1.2980 1.6185 -0.2580 C 0 0 0 0 0 0 -0.1119 0.9287 -0.5692 C 0 0 0 0 0 0 1.1139 1.6181 -0.5924 C 0 0 0 0 0 0 1.1557 2.9960 -0.3048 C 0 0 0 0 0 0 -0.0296 3.7034 0.0101 C 0 0 0 0 0 0 -0.0140 5.0926 0.3037 C 0 0 0 0 0 0 1.2836 5.8870 0.2931 C 0 0 0 0 0 0 0.1782 18.1559 2.5243 H 0 0 0 0 0 0 -0.6525 17.6758 4.0031 H 0 0 0 0 0 0 1.0025 18.2799 4.0781 H 0 0 0 0 0 0 0.9720 15.7888 4.3065 H 0 0 0 0 0 0 1.8058 16.2709 2.8222 H 0 0 0 0 0 0 -1.6503 14.0165 1.1429 H 0 0 0 0 0 0 -1.3016 11.6474 0.5287 H 0 0 0 0 0 0 2.4269 11.6442 2.7101 H 0 0 0 0 0 0 2.0895 13.9938 3.3105 H 0 0 0 0 0 0 -3.3566 5.5618 0.8666 H 0 0 0 0 0 0 -3.3974 3.1416 0.3572 H 0 0 0 0 0 0 -2.2356 1.0822 -0.2422 H 0 0 0 0 0 0 -0.1429 -0.1284 -0.7900 H 0 0 0 0 0 0 2.0255 1.0898 -0.8313 H 0 0 0 0 0 0 2.1134 3.4928 -0.3319 H 0 0 0 0 0 0 1.7404 5.8172 -0.6948 H 0 0 0 0 0 0 1.9771 5.4526 1.0140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 29 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04169847 > 11.6597 > 7.03569e-05 > 1 > ZINC04169847-2504 $$$$ ZINC04176178 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -7.1804 3.7732 -1.9818 C 0 0 0 0 0 0 -7.4354 5.1900 -1.4858 C 0 0 0 0 0 0 -8.5782 5.5277 -1.1934 O 0 0 0 0 0 0 -6.3554 5.9789 -1.3893 N 0 0 0 0 0 0 -6.2704 7.2691 -0.9723 C 0 0 0 0 0 0 -7.2059 8.2647 -1.0351 C 0 0 0 0 0 0 -6.5083 9.3864 -0.5735 C 0 0 0 0 0 0 -5.2481 9.1527 -0.2468 N 0 0 0 0 0 0 -5.0924 7.8226 -0.4813 N 0 0 0 0 0 0 -3.8392 7.2068 -0.2454 C 0 0 0 0 0 0 -2.6490 7.8565 -0.6383 C 0 0 0 0 0 0 -1.4000 7.2430 -0.4192 C 0 0 0 0 0 0 -1.3304 5.9778 0.1956 C 0 0 0 0 0 0 -2.5169 5.3363 0.6101 C 0 0 0 0 0 0 -3.7665 5.9482 0.3913 C 0 0 0 0 0 0 -0.1060 5.3979 0.4028 O 0 0 0 0 0 0 0.1148 4.1715 -0.1685 C 0 0 0 0 0 0 0.3987 3.0653 0.6565 C 0 0 0 0 0 0 0.6316 1.7979 0.0872 C 0 0 0 0 0 0 0.5862 1.6348 -1.3113 C 0 0 0 0 0 0 0.3108 2.7401 -2.1401 C 0 0 0 0 0 0 0.0778 4.0071 -1.5699 C 0 0 0 0 0 0 -7.2199 10.6911 -0.5392 C 0 0 0 0 0 0 -8.8185 10.3044 -1.3506 S 0 0 0 0 0 0 -8.6198 8.4823 -1.4611 C 0 0 0 0 0 0 -6.5096 3.2436 -1.3054 H 0 0 0 0 0 0 -8.1166 3.2163 -2.0349 H 0 0 0 0 0 0 -6.7393 3.7885 -2.9784 H 0 0 0 0 0 0 -5.4697 5.5419 -1.5880 H 0 0 0 0 0 0 -2.6973 8.8284 -1.1085 H 0 0 0 0 0 0 -0.4920 7.7439 -0.7215 H 0 0 0 0 0 0 -2.4649 4.3758 1.1019 H 0 0 0 0 0 0 -4.6653 5.4558 0.7326 H 0 0 0 0 0 0 0.4372 3.1924 1.7285 H 0 0 0 0 0 0 0.8484 0.9522 0.7237 H 0 0 0 0 0 0 0.7676 0.6631 -1.7483 H 0 0 0 0 0 0 0.2818 2.6176 -3.2130 H 0 0 0 0 0 0 -0.1286 4.8551 -2.2064 H 0 0 0 0 0 0 -7.3819 11.0281 0.4845 H 0 0 0 0 0 0 -6.6829 11.4648 -1.0879 H 0 0 0 0 0 0 -9.3310 7.9991 -0.7907 H 0 0 0 0 0 0 -8.8161 8.1355 -2.4756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04176178 > 16.0409 > 6.45658e-05 > 1 > ZINC04176178-2505 $$$$ ZINC04188163 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.4735 -0.4956 -0.2619 C 0 0 0 0 0 0 -0.0977 0.0039 0.0631 C 0 0 0 0 0 0 0.9158 -0.7031 -0.3065 N 0 0 0 0 0 0 2.1749 -0.2646 -0.0696 N 0 0 0 0 0 0 3.3436 -0.9756 -0.4123 C 0 0 0 0 0 0 4.5999 -0.3165 -0.1114 C 0 0 0 0 0 0 5.7501 -0.8378 -0.3539 N 0 0 0 0 0 0 5.8411 -2.0957 -0.9210 N 0 0 0 0 0 0 4.7463 -2.8306 -1.3075 C 0 0 0 0 0 0 4.8529 -3.9178 -1.8786 O 0 0 0 0 0 0 3.4411 -2.2114 -1.0021 C 0 0 0 0 0 0 2.0607 -3.1681 -1.4455 Cl 0 0 0 0 0 0 7.1582 -2.6046 -1.1333 C 0 0 0 0 0 0 7.5465 -3.8761 -0.6472 C 0 0 0 0 0 0 8.8634 -4.3398 -0.8339 C 0 0 0 0 0 0 9.8084 -3.5327 -1.4954 C 0 0 0 0 0 0 9.4365 -2.2596 -1.9672 C 0 0 0 0 0 0 8.1194 -1.7955 -1.7819 C 0 0 0 0 0 0 0.0271 1.2695 0.8084 C 0 0 0 0 0 0 0.4664 1.2665 2.1487 C 0 0 0 0 0 0 0.5889 2.4752 2.8621 C 0 0 0 0 0 0 0.2693 3.7082 2.2407 C 0 0 0 0 0 0 -0.1728 3.7010 0.9027 C 0 0 0 0 0 0 -0.2976 2.4929 0.1896 C 0 0 0 0 0 0 0.3616 4.9352 2.8587 O 0 0 0 0 0 0 0.7564 4.9721 4.2225 C 0 0 0 0 0 0 -2.0119 0.2237 -0.8784 H 0 0 0 0 0 0 -1.4370 -1.4400 -0.8069 H 0 0 0 0 0 0 -2.0478 -0.6587 0.6498 H 0 0 0 0 0 0 2.2327 0.6509 0.3678 H 0 0 0 0 0 0 4.5172 0.6703 0.3450 H 0 0 0 0 0 0 6.8320 -4.5054 -0.1362 H 0 0 0 0 0 0 9.1464 -5.3166 -0.4695 H 0 0 0 0 0 0 10.8180 -3.8901 -1.6395 H 0 0 0 0 0 0 10.1615 -1.6378 -2.4719 H 0 0 0 0 0 0 7.8458 -0.8160 -2.1457 H 0 0 0 0 0 0 0.7084 0.3294 2.6309 H 0 0 0 0 0 0 0.9274 2.4285 3.8857 H 0 0 0 0 0 0 -0.4210 4.6353 0.4203 H 0 0 0 0 0 0 -0.6371 2.5084 -0.8364 H 0 0 0 0 0 0 0.7593 6.0059 4.5680 H 0 0 0 0 0 0 0.0623 4.4159 4.8540 H 0 0 0 0 0 0 1.7643 4.5774 4.3565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04188163 > 76.2221 > 0.00011747 > 1 > ZINC04188163-2506 $$$$ ZINC04192678 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -0.9645 3.4023 0.5824 C 0 0 0 0 0 0 -0.6662 2.0915 1.3169 C 0 0 0 0 0 0 -1.8335 1.2415 1.5571 N 0 0 0 0 0 0 -1.6844 -0.0301 2.0164 C 0 0 0 0 0 0 -0.5361 -0.8432 1.9679 C 0 0 0 0 0 0 -0.5785 -2.1233 2.5648 C 0 0 0 0 0 0 -1.7534 -2.5930 3.2170 C 0 0 0 0 0 0 -2.9055 -1.7732 3.2495 C 0 0 0 0 0 0 -2.8337 -0.5055 2.6517 C 0 0 0 0 0 0 -3.8976 0.5217 2.4942 C 0 0 2 0 0 0 -4.4168 0.2361 1.5766 H 0 0 0 0 0 0 -3.0344 1.7535 2.2343 C 0 0 2 0 0 0 -2.6740 2.1445 3.1887 H 0 0 0 0 0 0 -3.9580 2.8179 1.6653 C 0 0 0 0 0 0 -5.1815 2.9551 2.2306 C 0 0 0 0 0 0 -5.5990 2.0617 3.3220 C 0 0 0 0 0 0 -4.9726 0.8753 3.4977 C 0 0 0 0 0 0 -1.8642 -3.8774 3.8167 N 0 0 0 0 0 0 -0.8994 -4.7315 4.2121 C 0 0 0 0 0 0 0.3023 -4.5006 4.0995 O 0 0 0 0 0 0 -1.4577 -5.9485 4.8091 C 0 0 0 0 0 0 -2.4654 -5.8755 5.7017 C 0 0 0 0 0 0 -3.0014 -6.9605 6.3548 O 0 0 0 0 0 0 -2.5204 -8.2318 6.1789 C 0 0 0 0 0 0 -3.0047 -9.1788 6.7972 O 0 0 0 0 0 0 -1.4032 -8.3917 5.1930 C 0 0 0 0 0 0 -0.8698 -7.2726 4.5024 C 0 0 0 0 0 0 0.1597 -7.4874 3.5497 C 0 0 0 0 0 0 0.6631 -8.7792 3.3092 C 0 0 0 0 0 0 0.1416 -9.8800 4.0093 C 0 0 0 0 0 0 -0.8897 -9.6857 4.9452 C 0 0 0 0 0 0 -1.5268 3.2245 -0.3346 H 0 0 0 0 0 0 -0.0354 3.9009 0.3062 H 0 0 0 0 0 0 -1.5205 4.0973 1.2101 H 0 0 0 0 0 0 0.0511 1.5332 0.7150 H 0 0 0 0 0 0 -0.1750 2.3022 2.2681 H 0 0 0 0 0 0 0.3702 -0.5080 1.4884 H 0 0 0 0 0 0 0.3107 -2.7312 2.5008 H 0 0 0 0 0 0 -3.8245 -2.0997 3.7123 H 0 0 0 0 0 0 -3.6369 3.4373 0.8434 H 0 0 0 0 0 0 -5.8675 3.6982 1.8501 H 0 0 0 0 0 0 -6.3830 2.3664 4.0005 H 0 0 0 0 0 0 -5.2279 0.1808 4.2836 H 0 0 0 0 0 0 -2.8038 -4.1907 3.9937 H 0 0 0 0 0 0 -2.9291 -4.9563 6.0295 H 0 0 0 0 0 0 0.5881 -6.6714 2.9867 H 0 0 0 0 0 0 1.4526 -8.9234 2.5857 H 0 0 0 0 0 0 0.5282 -10.8724 3.8261 H 0 0 0 0 0 0 -1.2910 -10.5401 5.4730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC04192678 > 10_R_12_9_17_11 > 12_S_3_10_14_13 > 61.5279 > 8.72398e-05 > 1 > 10_R_12_9_17_11 > 12_S_3_10_14_13 > 10_R_12_9_17_11 > 12_S_3_10_14_13 > ZINC04192678-2507 $$$$ ZINC04194204 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 3.3610 -2.9122 9.5102 C 0 0 0 0 0 0 2.0859 -2.7705 8.9291 C 0 0 0 0 0 0 1.9590 -2.6336 7.5329 C 0 0 0 0 0 0 3.1069 -2.6410 6.7129 C 0 0 0 0 0 0 4.3831 -2.7767 7.2988 C 0 0 0 0 0 0 4.5095 -2.9137 8.6951 C 0 0 0 0 0 0 2.9700 -2.4910 5.2100 C 0 0 0 0 0 0 2.9870 -0.7344 4.7660 S 0 0 0 0 0 0 2.8077 -0.6909 3.0172 C 0 0 0 0 0 0 2.7689 -1.8451 2.2880 N 0 0 0 0 0 0 2.6413 -1.2877 1.0945 C 0 0 0 0 0 0 2.6069 0.0519 1.1071 N 0 0 0 0 0 0 2.7279 0.4759 2.3870 N 0 0 0 0 0 0 2.4545 0.9479 -0.0326 C 0 0 1 0 0 0 3.3160 1.6175 -0.0296 H 0 0 0 0 0 0 2.5052 0.1346 -1.3367 C 0 0 0 0 0 0 2.5371 -1.2242 -1.3291 C 0 0 0 0 0 0 2.5487 -1.9338 -0.1318 N 0 0 0 0 0 0 2.5752 -2.0810 -2.5851 C 0 0 0 0 0 0 2.0709 -1.3024 -3.8092 C 0 0 0 0 0 0 2.7351 0.0795 -3.9183 C 0 0 0 0 0 0 2.6102 0.8802 -2.6188 C 0 0 0 0 0 0 2.6549 2.1073 -2.6852 O 0 0 0 0 0 0 1.1779 1.7709 0.1389 C 0 0 0 0 0 0 1.2356 3.1691 0.2847 C 0 0 0 0 0 0 0.0336 3.8802 0.4386 C 0 0 0 0 0 0 -1.1758 3.1652 0.4400 C 0 0 0 0 0 0 -1.2407 1.8272 0.3005 N 0 0 0 0 0 0 -0.0861 1.1512 0.1574 C 0 0 0 0 0 0 3.4582 -3.0144 10.5813 H 0 0 0 0 0 0 1.2050 -2.7625 9.5545 H 0 0 0 0 0 0 0.9788 -2.5167 7.0934 H 0 0 0 0 0 0 5.2684 -2.7705 6.6795 H 0 0 0 0 0 0 5.4881 -3.0158 9.1412 H 0 0 0 0 0 0 2.0392 -2.9441 4.8674 H 0 0 0 0 0 0 3.7863 -3.0041 4.7008 H 0 0 0 0 0 0 2.5794 -2.9432 -0.1231 H 0 0 0 0 0 0 1.9869 -2.9901 -2.4488 H 0 0 0 0 0 0 3.6070 -2.3940 -2.7542 H 0 0 0 0 0 0 0.9890 -1.1760 -3.7397 H 0 0 0 0 0 0 2.2525 -1.8767 -4.7182 H 0 0 0 0 0 0 2.2884 0.6515 -4.7319 H 0 0 0 0 0 0 3.7947 -0.0284 -4.1494 H 0 0 0 0 0 0 2.1816 3.6906 0.2764 H 0 0 0 0 0 0 0.0362 4.9538 0.5522 H 0 0 0 0 0 0 -2.1172 3.6820 0.5548 H 0 0 0 0 0 0 -0.1742 0.0799 0.0501 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 M END > ZINC04194204 > 14_R_12_16_24_15 > -15.127 > 9.08801e-05 > 1 > 14_R_12_16_24_15 > 14_R_12_16_24_15 > ZINC04194204-2508 $$$$ ZINC04209177 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.8686 0.2904 -4.6869 C 0 0 0 0 0 0 4.0156 0.5933 -3.3075 O 0 0 0 0 0 0 3.1668 -0.0312 -2.4142 C 0 0 0 0 0 0 2.4258 -1.1929 -2.7386 C 0 0 0 0 0 0 1.5990 -1.8038 -1.7806 C 0 0 0 0 0 0 1.5048 -1.2703 -0.4825 C 0 0 0 0 0 0 0.6787 -1.9014 0.4707 C 0 0 0 0 0 0 0.5758 -1.3813 1.7738 C 0 0 0 0 0 0 1.2986 -0.2274 2.1264 C 0 0 0 0 0 0 2.1236 0.4069 1.1776 C 0 0 0 0 0 0 2.2386 -0.1060 -0.1379 C 0 0 0 0 0 0 3.0592 0.5215 -1.1125 C 0 0 0 0 0 0 3.8526 1.7195 -0.7719 C 0 0 0 0 0 0 3.8013 2.9577 -1.3258 C 0 0 0 0 0 0 4.7902 3.9572 -0.9113 C 0 0 0 0 0 0 5.6180 3.7911 -0.0154 O 0 0 0 0 0 0 4.7919 5.1143 -1.5780 N 0 0 0 0 0 0 3.9750 5.4702 -2.5745 C 0 0 0 0 0 0 4.1391 6.5630 -3.1137 O 0 0 0 0 0 0 2.9944 4.5966 -2.9284 N 0 0 0 0 0 0 2.8048 3.3816 -2.3335 C 0 0 0 0 0 0 1.8188 2.6983 -2.6308 O 0 0 0 0 0 0 2.1122 4.9791 -3.9849 C 0 0 0 0 0 0 1.0720 5.9073 -3.7472 C 0 0 0 0 0 0 0.2040 6.2781 -4.7925 C 0 0 0 0 0 0 0.3680 5.7246 -6.0765 C 0 0 0 0 0 0 1.4008 4.7990 -6.3179 C 0 0 0 0 0 0 2.2721 4.4256 -5.2765 C 0 0 0 0 0 0 -0.6969 6.1799 -7.3541 Cl 0 0 0 0 0 0 2.8351 0.4131 -5.0151 H 0 0 0 0 0 0 4.4825 0.9750 -5.2719 H 0 0 0 0 0 0 4.2028 -0.7234 -4.9097 H 0 0 0 0 0 0 2.4818 -1.6431 -3.7171 H 0 0 0 0 0 0 1.0422 -2.6901 -2.0474 H 0 0 0 0 0 0 0.1198 -2.7875 0.2069 H 0 0 0 0 0 0 -0.0581 -1.8669 2.5016 H 0 0 0 0 0 0 1.2194 0.1741 3.1264 H 0 0 0 0 0 0 2.6612 1.2927 1.4801 H 0 0 0 0 0 0 4.6282 1.5198 -0.0463 H 0 0 0 0 0 0 5.4938 5.7865 -1.3134 H 0 0 0 0 0 0 0.9360 6.3389 -2.7664 H 0 0 0 0 0 0 -0.5896 6.9877 -4.6110 H 0 0 0 0 0 0 1.5217 4.3750 -7.3037 H 0 0 0 0 0 0 3.0577 3.7104 -5.4717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC04209177 > 3.2437 > 7.17181e-05 > 1 > ZINC04209177-2509 $$$$ ZINC04223295 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.2474 3.7583 3.0580 C 0 0 0 0 0 0 -1.0287 5.1035 3.4132 C 0 0 0 0 0 0 -0.1934 5.9152 2.6206 C 0 0 0 0 0 0 0.4331 5.3853 1.4717 C 0 0 0 0 0 0 0.1972 4.0386 1.1121 C 0 0 0 0 0 0 -0.6373 3.2270 1.9053 C 0 0 0 0 0 0 1.2879 6.2040 0.6913 N 0 0 0 0 0 0 2.5250 5.9043 0.1307 C 0 0 0 0 0 0 2.9721 7.0181 -0.5245 C 0 0 0 0 0 0 1.9521 7.9489 -0.2964 C 0 0 0 0 0 0 0.9446 7.4936 0.4300 N 0 0 0 0 0 0 2.1132 9.3192 -0.8491 C 0 0 0 0 0 0 3.7987 9.2748 -1.5707 S 0 0 0 0 0 0 4.1496 7.4913 -1.3100 C 0 0 0 0 0 0 3.1280 4.7043 0.3168 N 0 0 0 0 0 0 4.1220 4.1057 -0.3529 C 0 0 0 0 0 0 4.7590 4.6109 -1.2737 O 0 0 0 0 0 0 4.4476 2.6829 0.1069 C 0 0 0 0 0 0 3.4538 2.2545 1.0394 O 0 0 0 0 0 0 3.5496 0.9858 1.5635 C 0 0 0 0 0 0 4.5756 0.0632 1.2394 C 0 0 0 0 0 0 4.5914 -1.2174 1.8265 C 0 0 0 0 0 0 3.5878 -1.5899 2.7403 C 0 0 0 0 0 0 2.5665 -0.6788 3.0675 C 0 0 0 0 0 0 2.5507 0.6010 2.4805 C 0 0 0 0 0 0 -1.8916 3.1376 3.6646 H 0 0 0 0 0 0 -1.5033 5.5159 4.2919 H 0 0 0 0 0 0 -0.0282 6.9480 2.8934 H 0 0 0 0 0 0 0.6411 3.6242 0.2186 H 0 0 0 0 0 0 -0.8164 2.1990 1.6243 H 0 0 0 0 0 0 1.3715 9.5275 -1.6201 H 0 0 0 0 0 0 2.0439 10.0819 -0.0736 H 0 0 0 0 0 0 4.2307 6.9906 -2.2750 H 0 0 0 0 0 0 5.0921 7.3628 -0.7776 H 0 0 0 0 0 0 2.7104 4.1090 1.0190 H 0 0 0 0 0 0 5.4374 2.6799 0.5656 H 0 0 0 0 0 0 4.4654 2.0298 -0.7669 H 0 0 0 0 0 0 5.3630 0.3104 0.5440 H 0 0 0 0 0 0 5.3764 -1.9159 1.5748 H 0 0 0 0 0 0 3.6018 -2.5725 3.1900 H 0 0 0 0 0 0 1.7950 -0.9604 3.7695 H 0 0 0 0 0 0 1.7643 1.2957 2.7378 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04223295 > 21.1229 > 0.000167296 > 1 > ZINC04223295-2510 $$$$ ZINC04224010 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 7.6477 -4.2138 3.1340 C 0 0 0 0 0 0 7.6072 -3.6165 1.7229 C 0 0 0 0 0 0 6.9786 -2.2163 1.6963 C 0 0 0 0 0 0 6.9361 -1.6179 0.2803 C 0 0 0 0 0 0 6.3232 -0.2932 0.2795 N 0 0 0 0 0 0 4.9197 -0.0626 0.3077 C 0 0 0 0 0 0 3.8106 -0.9295 0.3291 C 0 0 0 0 0 0 2.5065 -0.3739 0.3533 C 0 0 0 0 0 0 2.2930 1.0386 0.3660 C 0 0 0 0 0 0 3.4078 1.9163 0.3360 C 0 0 0 0 0 0 4.6589 1.2966 0.3108 C 0 0 0 0 0 0 5.8876 1.9194 0.2843 C 0 0 0 0 0 0 5.9205 3.3262 0.2812 C 0 0 0 0 0 0 4.6883 4.0281 0.3068 C 0 0 0 0 0 0 3.4478 3.3340 0.3346 C 0 0 0 0 0 0 6.9715 0.8976 0.2657 C 0 0 0 0 0 0 8.1811 1.1231 0.2429 O 0 0 0 0 0 0 0.9984 1.6263 0.3654 N 0 0 0 0 0 0 -0.1834 1.1004 0.7307 C 0 0 0 0 0 0 -0.3244 -0.0252 1.2046 O 0 0 0 0 0 0 -1.3609 1.9896 0.6121 C 0 0 0 0 0 0 -2.6090 1.8711 1.1678 C 0 0 0 0 0 0 -3.4921 2.9313 0.8039 C 0 0 0 0 0 0 -2.9091 3.8454 -0.0352 C 0 0 0 0 0 0 -1.2589 3.4168 -0.4008 S 0 0 0 0 0 0 6.6451 -4.3102 3.5521 H 0 0 0 0 0 0 8.0987 -5.2065 3.1237 H 0 0 0 0 0 0 8.2343 -3.5911 3.8103 H 0 0 0 0 0 0 7.0470 -4.2840 1.0667 H 0 0 0 0 0 0 8.6214 -3.5712 1.3232 H 0 0 0 0 0 0 7.5436 -1.5526 2.3530 H 0 0 0 0 0 0 5.9679 -2.2649 2.1048 H 0 0 0 0 0 0 6.3740 -2.2673 -0.3913 H 0 0 0 0 0 0 7.9461 -1.5534 -0.1291 H 0 0 0 0 0 0 3.9448 -2.0013 0.3247 H 0 0 0 0 0 0 1.6721 -1.0591 0.3539 H 0 0 0 0 0 0 6.8659 3.8498 0.2619 H 0 0 0 0 0 0 4.6944 5.1087 0.3083 H 0 0 0 0 0 0 2.5318 3.9041 0.3615 H 0 0 0 0 0 0 0.9609 2.5931 0.0890 H 0 0 0 0 0 0 -2.9054 1.0597 1.8176 H 0 0 0 0 0 0 -4.5101 2.9805 1.1642 H 0 0 0 0 0 0 -3.3467 4.7358 -0.4649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 M END > ZINC04224010 > 67.8704 > 0.000128591 > 1 > ZINC04224010-2511 $$$$ ZINC04224025 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -14.1369 1.8579 1.5195 C 0 0 0 0 0 0 -12.6872 2.0430 1.0681 C 0 0 0 0 0 0 -12.3052 3.3848 1.3327 O 0 0 0 0 0 0 -11.0278 3.7801 1.0006 C 0 0 0 0 0 0 -10.6880 5.1212 1.2635 C 0 0 0 0 0 0 -9.4049 5.6147 0.9577 C 0 0 0 0 0 0 -8.4289 4.7681 0.3913 C 0 0 0 0 0 0 -8.7696 3.4246 0.1093 C 0 0 0 0 0 0 -10.0547 2.9330 0.4148 C 0 0 0 0 0 0 -7.0689 5.3142 0.0601 C 0 0 0 0 0 0 -6.9338 6.4881 -0.2789 O 0 0 0 0 0 0 -6.0620 4.4490 0.2403 N 0 0 0 0 0 0 -4.6891 4.6516 -0.0029 C 0 0 0 0 0 0 -3.8534 3.6343 0.2236 N 0 0 0 0 0 0 -2.5301 3.9949 -0.0615 C 0 0 0 0 0 0 -2.3853 5.2712 -0.5112 C 0 0 0 0 0 0 -3.9018 6.1199 -0.5987 S 0 0 0 0 0 0 -1.0589 5.8227 -0.9226 C 0 0 0 0 0 0 -0.0022 5.1343 -0.2224 O 0 0 0 0 0 0 -0.1128 3.7694 -0.0062 C 0 0 0 0 0 0 -1.3746 3.1370 0.1037 C 0 0 0 0 0 0 -1.4674 1.7548 0.3630 C 0 0 0 0 0 0 -0.2912 0.9954 0.5210 C 0 0 0 0 0 0 0.9687 1.6204 0.4262 C 0 0 0 0 0 0 1.0566 3.0038 0.1696 C 0 0 0 0 0 0 -14.4769 0.8388 1.3358 H 0 0 0 0 0 0 -14.2418 2.0605 2.5855 H 0 0 0 0 0 0 -14.8011 2.5358 0.9831 H 0 0 0 0 0 0 -12.6047 1.8266 0.0018 H 0 0 0 0 0 0 -12.0429 1.3493 1.6105 H 0 0 0 0 0 0 -11.4239 5.7796 1.7017 H 0 0 0 0 0 0 -9.1685 6.6503 1.1605 H 0 0 0 0 0 0 -8.0567 2.7599 -0.3566 H 0 0 0 0 0 0 -10.2721 1.9016 0.1836 H 0 0 0 0 0 0 -6.3121 3.5400 0.5891 H 0 0 0 0 0 0 -1.0013 6.8884 -0.7007 H 0 0 0 0 0 0 -0.9182 5.7032 -1.9972 H 0 0 0 0 0 0 -2.4361 1.2833 0.4432 H 0 0 0 0 0 0 -0.3557 -0.0645 0.7211 H 0 0 0 0 0 0 1.8703 1.0393 0.5554 H 0 0 0 0 0 0 2.0235 3.4813 0.1070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC04224025 > 3.49094 > 7.19472e-05 > 1 > ZINC04224025-2512 $$$$ ZINC04224081 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.3497 1.8880 -2.4485 C 0 0 0 0 0 0 -1.0672 1.7425 -1.1017 C 0 0 0 0 0 0 -0.1274 1.2678 0.0154 C 0 0 0 0 0 0 -0.8467 1.1239 1.3670 C 0 0 0 0 0 0 0.0698 0.6841 2.4145 N 0 0 0 0 0 0 0.9699 1.5455 3.1013 C 0 0 0 0 0 0 1.2241 2.9276 3.0115 C 0 0 0 0 0 0 2.2076 3.4998 3.8574 C 0 0 0 0 0 0 2.9497 2.7076 4.7855 C 0 0 0 0 0 0 2.6917 1.3161 4.8863 C 0 0 0 0 0 0 1.7087 0.8257 4.0244 C 0 0 0 0 0 0 1.2783 -0.4791 3.9218 C 0 0 0 0 0 0 1.8711 -1.4427 4.7586 C 0 0 0 0 0 0 2.8806 -1.0208 5.6612 C 0 0 0 0 0 0 3.2874 0.3400 5.7249 C 0 0 0 0 0 0 0.2180 -0.5807 2.8804 C 0 0 0 0 0 0 -0.3726 -1.6065 2.5435 O 0 0 0 0 0 0 3.9168 3.2638 5.6647 N 0 0 0 0 0 0 4.6955 4.3465 5.4900 C 0 0 0 0 0 0 4.6655 5.0555 4.4850 O 0 0 0 0 0 0 5.6150 4.6708 6.6394 C 0 0 0 0 0 0 6.2523 3.6416 7.3799 C 0 0 0 0 0 0 7.1380 3.9558 8.4288 C 0 0 0 0 0 0 7.4037 5.2976 8.7546 C 0 0 0 0 0 0 6.7762 6.3264 8.0299 C 0 0 0 0 0 0 5.8887 6.0203 6.9798 C 0 0 0 0 0 0 5.2923 7.0475 6.3284 F 0 0 0 0 0 0 6.0166 2.3340 7.1074 F 0 0 0 0 0 0 0.4613 2.6146 -2.3886 H 0 0 0 0 0 0 0.0748 0.9381 -2.7750 H 0 0 0 0 0 0 -1.0396 2.2253 -3.2226 H 0 0 0 0 0 0 -1.8938 1.0388 -1.2097 H 0 0 0 0 0 0 -1.5117 2.7000 -0.8267 H 0 0 0 0 0 0 0.3130 0.3093 -0.2642 H 0 0 0 0 0 0 0.7022 1.9698 0.1138 H 0 0 0 0 0 0 -1.2933 2.0731 1.6642 H 0 0 0 0 0 0 -1.6695 0.4118 1.2790 H 0 0 0 0 0 0 0.6799 3.5468 2.3135 H 0 0 0 0 0 0 2.3768 4.5642 3.7839 H 0 0 0 0 0 0 1.5607 -2.4768 4.7054 H 0 0 0 0 0 0 3.3508 -1.7477 6.3081 H 0 0 0 0 0 0 4.0666 0.6197 6.4179 H 0 0 0 0 0 0 4.1429 2.7082 6.4754 H 0 0 0 0 0 0 7.6149 3.1599 8.9828 H 0 0 0 0 0 0 8.0844 5.5378 9.5585 H 0 0 0 0 0 0 6.9704 7.3605 8.2760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 M END > ZINC04224081 > 71.412 > 0.000124407 > 1 > ZINC04224081-2513 $$$$ ZINC04224139 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -14.0518 5.0813 0.1280 C 0 0 0 0 0 0 -13.3258 4.4016 1.3005 C 0 0 0 0 0 0 -14.2922 3.5510 2.1310 C 0 0 0 0 0 0 -12.3250 3.5145 0.8114 O 0 0 0 0 0 0 -11.1171 4.0102 0.3652 C 0 0 0 0 0 0 -10.7343 5.3738 0.4055 C 0 0 0 0 0 0 -9.4721 5.7758 -0.0742 C 0 0 0 0 0 0 -8.5624 4.8291 -0.5910 C 0 0 0 0 0 0 -8.9489 3.4702 -0.6462 C 0 0 0 0 0 0 -10.2115 3.0711 -0.1662 C 0 0 0 0 0 0 -7.2268 5.2824 -1.1090 C 0 0 0 0 0 0 -7.0995 6.3966 -1.6129 O 0 0 0 0 0 0 -6.2249 4.4178 -0.9005 N 0 0 0 0 0 0 -4.8756 4.5430 -1.2861 C 0 0 0 0 0 0 -4.0416 3.5416 -0.9924 N 0 0 0 0 0 0 -2.7427 3.8190 -1.4376 C 0 0 0 0 0 0 -2.6153 5.0165 -2.0717 C 0 0 0 0 0 0 -4.1177 5.8910 -2.1461 S 0 0 0 0 0 0 -1.3209 5.4653 -2.6683 C 0 0 0 0 0 0 -0.2188 4.8480 -1.9718 O 0 0 0 0 0 0 -0.3347 3.5297 -1.5587 C 0 0 0 0 0 0 -1.5931 2.9571 -1.2540 C 0 0 0 0 0 0 -1.6877 1.6270 -0.7976 C 0 0 0 0 0 0 -0.5162 0.8611 -0.6366 C 0 0 0 0 0 0 0.7414 1.4284 -0.9252 C 0 0 0 0 0 0 0.8316 2.7601 -1.3787 C 0 0 0 0 0 0 -14.8451 5.7377 0.4858 H 0 0 0 0 0 0 -13.3749 5.6852 -0.4752 H 0 0 0 0 0 0 -14.5037 4.3411 -0.5327 H 0 0 0 0 0 0 -12.8963 5.1463 1.9711 H 0 0 0 0 0 0 -13.7704 3.0685 2.9577 H 0 0 0 0 0 0 -15.0920 4.1595 2.5534 H 0 0 0 0 0 0 -14.7490 2.7676 1.5257 H 0 0 0 0 0 0 -11.3902 6.1373 0.7928 H 0 0 0 0 0 0 -9.1988 6.8217 -0.0447 H 0 0 0 0 0 0 -8.2928 2.7222 -1.0667 H 0 0 0 0 0 0 -10.4976 2.0303 -0.2109 H 0 0 0 0 0 0 -6.4611 3.5709 -0.4129 H 0 0 0 0 0 0 -1.2243 6.5491 -2.6034 H 0 0 0 0 0 0 -1.2788 5.1947 -3.7237 H 0 0 0 0 0 0 -2.6539 1.2008 -0.5698 H 0 0 0 0 0 0 -0.5822 -0.1589 -0.2860 H 0 0 0 0 0 0 1.6402 0.8432 -0.7940 H 0 0 0 0 0 0 1.7975 3.1948 -1.5899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC04224139 > 1.15483 > 3.2975e-05 > 1 > ZINC04224139-2514 $$$$ ZINC04224144 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 2.8786 5.4477 -0.5561 C 0 0 0 0 0 0 2.5571 4.0696 -0.4887 O 0 0 0 0 0 0 1.4285 3.6885 0.1376 C 0 0 0 0 0 0 0.6487 4.4801 0.6699 O 0 0 0 0 0 0 1.2223 2.2105 0.1228 C 0 0 0 0 0 0 0.0690 1.6685 0.7334 C 0 0 0 0 0 0 -0.1571 0.2779 0.7342 C 0 0 0 0 0 0 0.7717 -0.5995 0.1361 C 0 0 0 0 0 0 1.9188 -0.0607 -0.4917 C 0 0 0 0 0 0 2.1440 1.3307 -0.4941 C 0 0 0 0 0 0 0.5088 -2.0788 0.1392 C 0 0 0 0 0 0 -0.6430 -2.5038 0.0816 O 0 0 0 0 0 0 1.6096 -2.8280 0.3067 N 0 0 0 0 0 0 1.7446 -4.2360 0.3146 C 0 0 0 0 0 0 0.7788 -5.0903 -0.0703 N 0 0 0 0 0 0 1.2459 -6.3955 0.0436 C 0 0 0 0 0 0 2.5153 -6.5332 0.4780 C 0 0 0 0 0 0 3.2731 -5.0103 0.8027 S 0 0 0 0 0 0 2.9558 -7.9593 0.5682 C 0 0 0 0 0 0 1.6613 -8.6266 0.0869 C 0 0 0 0 0 0 0.6675 -7.6832 -0.2163 C 0 0 0 0 0 0 -0.6058 -8.0510 -0.6754 C 0 0 0 0 0 0 -0.8680 -9.4313 -0.8292 C 0 0 0 0 0 0 0.1273 -10.3950 -0.5269 C 0 0 0 0 0 0 1.4051 -10.0010 -0.0646 C 0 0 0 0 0 0 3.8165 5.5853 -1.0936 H 0 0 0 0 0 0 2.0998 6.0029 -1.0808 H 0 0 0 0 0 0 2.9928 5.8693 0.4435 H 0 0 0 0 0 0 -0.6551 2.3212 1.2018 H 0 0 0 0 0 0 -1.0501 -0.1196 1.1978 H 0 0 0 0 0 0 2.6275 -0.7043 -0.9925 H 0 0 0 0 0 0 3.0284 1.7138 -0.9830 H 0 0 0 0 0 0 2.4544 -2.3064 0.4628 H 0 0 0 0 0 0 3.7907 -8.1742 -0.0991 H 0 0 0 0 0 0 3.2010 -8.2492 1.5901 H 0 0 0 0 0 0 -1.3501 -7.3000 -0.8990 H 0 0 0 0 0 0 -1.8377 -9.7534 -1.1803 H 0 0 0 0 0 0 -0.0942 -11.4452 -0.6512 H 0 0 0 0 0 0 2.1617 -10.7370 0.1656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC04224144 > 34.1559 > 9.87528e-05 > 1 > ZINC04224144-2515 $$$$ ZINC04224229 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 -1.4205 3.1440 0.8411 C 0 0 0 0 0 0 -1.4477 1.7375 0.9128 C 0 0 0 0 0 0 -0.2905 0.9939 0.6098 C 0 0 0 0 0 0 0.8964 1.6567 0.2344 C 0 0 0 0 0 0 0.9253 3.0731 0.1596 C 0 0 0 0 0 0 -0.2383 3.8105 0.4636 C 0 0 0 0 0 0 2.1985 3.8003 -0.2889 C 0 0 0 0 0 0 3.5089 3.0283 0.0035 C 0 0 0 0 0 0 3.3395 1.5588 -0.1857 C 0 0 0 0 0 0 2.1296 0.9327 -0.0633 C 0 0 0 0 0 0 2.1941 -0.4516 -0.2655 N 0 0 0 0 0 0 3.4341 -0.8504 -0.5571 C 0 0 0 0 0 0 4.6221 0.4570 -0.6008 S 0 0 0 0 0 0 3.6545 -2.2213 -0.7930 N 0 0 0 0 0 0 4.8001 -2.8421 -1.1087 C 0 0 0 0 0 0 5.8833 -2.2736 -1.2386 O 0 0 0 0 0 0 4.7044 -4.3631 -1.2976 C 0 0 2 0 0 0 5.1582 -4.8337 -0.4240 H 0 0 0 0 0 0 5.4270 -4.8359 -2.5753 C 0 0 0 0 0 0 5.3692 -6.2568 -2.6618 O 0 0 0 0 0 0 4.1283 -6.7948 -2.4110 C 0 0 0 0 0 0 3.8758 -8.1271 -2.7899 C 0 0 0 0 0 0 2.6109 -8.7029 -2.5615 C 0 0 0 0 0 0 1.5929 -7.9459 -1.9500 C 0 0 0 0 0 0 1.8429 -6.6163 -1.5581 C 0 0 0 0 0 0 3.1094 -6.0392 -1.7734 C 0 0 0 0 0 0 3.3267 -4.7437 -1.3654 O 0 0 0 0 0 0 -2.3098 3.7125 1.0726 H 0 0 0 0 0 0 -2.3555 1.2279 1.2013 H 0 0 0 0 0 0 -0.3104 -0.0846 0.6698 H 0 0 0 0 0 0 -0.2311 4.8892 0.4026 H 0 0 0 0 0 0 2.2446 4.7999 0.1447 H 0 0 0 0 0 0 2.1070 3.9365 -1.3672 H 0 0 0 0 0 0 3.7936 3.2014 1.0417 H 0 0 0 0 0 0 4.3253 3.4115 -0.6092 H 0 0 0 0 0 0 2.8437 -2.8189 -0.7341 H 0 0 0 0 0 0 4.9755 -4.3952 -3.4656 H 0 0 0 0 0 0 6.4755 -4.5357 -2.5642 H 0 0 0 0 0 0 4.6550 -8.7045 -3.2654 H 0 0 0 0 0 0 2.4217 -9.7241 -2.8595 H 0 0 0 0 0 0 0.6211 -8.3858 -1.7780 H 0 0 0 0 0 0 1.0631 -6.0397 -1.0830 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC04224229 > 17_S_27_15_19_18 > 9.14873 > 8.9876e-05 > 1 > 17_S_27_15_19_18 > 17_S_27_15_19_18 > ZINC04224229-2516 $$$$ ZINC04233401 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.9309 4.3635 0.2272 C 0 0 0 0 0 0 -3.6238 3.6031 0.1334 C 0 0 0 0 0 0 -3.6290 2.1876 0.1068 C 0 0 0 0 0 0 -2.4199 1.4613 0.0228 C 0 0 0 0 0 0 -1.1968 2.1657 -0.0361 C 0 0 0 0 0 0 -1.2121 3.5591 -0.0016 C 0 0 0 0 0 0 -2.3991 4.3051 0.0819 C 0 0 0 0 0 0 0.3879 4.2127 -0.0610 S 0 0 0 0 0 0 1.1432 2.5458 -0.1280 C 0 0 0 0 0 0 2.3788 2.1435 -0.1669 N 0 0 0 0 0 0 3.4534 3.0368 -0.1864 C 0 0 0 0 0 0 3.3518 4.2625 -0.2709 O 0 0 0 0 0 0 4.7693 2.3654 -0.1044 C 0 0 0 0 0 0 4.8404 1.0167 0.0640 C 0 0 0 0 0 0 5.9910 0.2739 0.1607 O 0 0 0 0 0 0 7.2065 0.9040 0.0947 C 0 0 0 0 0 0 8.3769 0.1267 0.2015 C 0 0 0 0 0 0 9.6445 0.7370 0.1383 C 0 0 0 0 0 0 9.7453 2.1307 -0.0325 C 0 0 0 0 0 0 8.5777 2.9113 -0.1398 C 0 0 0 0 0 0 7.3040 2.3008 -0.0765 C 0 0 0 0 0 0 6.0623 3.1076 -0.1875 C 0 0 0 0 0 0 6.1337 4.3294 -0.3424 O 0 0 0 0 0 0 0.0572 1.6501 -0.1181 N 0 0 0 0 0 0 0.2816 0.2009 -0.1850 C 0 0 0 0 0 0 0.3366 -0.4136 1.1544 C 0 0 0 0 0 0 0.3854 -0.9037 2.2715 C 0 0 0 0 0 0 -5.2327 4.4668 1.2698 H 0 0 0 0 0 0 -4.8360 5.3612 -0.2027 H 0 0 0 0 0 0 -5.7235 3.8414 -0.3098 H 0 0 0 0 0 0 -4.5655 1.6501 0.1537 H 0 0 0 0 0 0 -2.4493 0.3825 0.0119 H 0 0 0 0 0 0 -2.3654 5.3846 0.1082 H 0 0 0 0 0 0 3.9855 0.3621 0.1467 H 0 0 0 0 0 0 8.2989 -0.9426 0.3324 H 0 0 0 0 0 0 10.5383 0.1358 0.2207 H 0 0 0 0 0 0 10.7166 2.6021 -0.0816 H 0 0 0 0 0 0 8.6608 3.9815 -0.2709 H 0 0 0 0 0 0 -0.5024 -0.2880 -0.7620 H 0 0 0 0 0 0 1.2137 -0.0338 -0.7003 H 0 0 0 0 0 0 0.4354 -1.3241 3.2510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 24 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 3 0 0 0 27 41 1 0 0 0 M END > ZINC04233401 > 36.5522 > 0.00018747 > 1 > ZINC04233401-2517 $$$$ ZINC04239146 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 10.0867 1.2915 -0.7479 C 0 0 0 0 0 0 9.4141 2.4907 -1.0493 C 0 0 0 0 0 0 8.0350 2.6117 -0.7887 C 0 0 0 0 0 0 7.3139 1.5336 -0.2312 C 0 0 0 0 0 0 7.9987 0.3362 0.0773 C 0 0 0 0 0 0 9.3775 0.2147 -0.1831 C 0 0 0 0 0 0 5.9996 1.6964 0.0227 N 0 0 0 0 0 0 4.8881 0.8940 -0.0450 C 0 0 0 0 0 0 5.0355 -0.3832 -0.3355 N 0 0 0 0 0 0 3.9180 -1.1155 -0.3994 C 0 0 0 0 0 0 2.6495 -0.5576 -0.1696 C 0 0 0 0 0 0 2.6002 0.8208 0.1358 C 0 0 0 0 0 0 3.7527 1.5239 0.1861 N 0 0 0 0 0 0 1.3065 1.4185 0.3763 N 0 0 0 0 0 0 0.1649 0.6617 0.2701 C 0 0 0 0 0 0 -0.9812 1.1036 0.3968 O 0 0 0 0 0 0 0.3531 -0.8335 -0.0419 C 0 0 0 0 0 0 1.5044 -1.3499 -0.2453 N 0 0 0 0 0 0 -0.8199 -1.7501 -0.1540 C 0 0 0 0 0 0 -1.8600 -1.7324 0.8060 C 0 0 0 0 0 0 -2.9506 -2.6177 0.6928 C 0 0 0 0 0 0 -3.0085 -3.5345 -0.3734 C 0 0 0 0 0 0 -1.9738 -3.5684 -1.3268 C 0 0 0 0 0 0 -0.8828 -2.6833 -1.2166 C 0 0 0 0 0 0 -4.3429 -4.6180 -0.5091 Cl 0 0 0 0 0 0 1.3044 2.8474 0.7140 C 0 0 0 0 0 0 2.2814 3.3075 0.8369 H 0 0 0 0 0 0 0.2708 3.4848 1.6315 C 0 0 0 0 0 0 0.2664 3.8078 0.1553 C 0 0 0 0 0 0 11.1445 1.1974 -0.9481 H 0 0 0 0 0 0 9.9558 3.3192 -1.4816 H 0 0 0 0 0 0 7.5373 3.5397 -1.0293 H 0 0 0 0 0 0 7.4730 -0.4989 0.5169 H 0 0 0 0 0 0 9.8887 -0.7070 0.0527 H 0 0 0 0 0 0 5.7255 2.6551 0.1486 H 0 0 0 0 0 0 4.0355 -2.1625 -0.6379 H 0 0 0 0 0 0 -1.8327 -1.0381 1.6339 H 0 0 0 0 0 0 -3.7446 -2.5949 1.4249 H 0 0 0 0 0 0 -2.0174 -4.2761 -2.1416 H 0 0 0 0 0 0 -0.0921 -2.7237 -1.9528 H 0 0 0 0 0 0 -0.5484 2.8884 2.0256 H 0 0 0 0 0 0 0.6213 4.2635 2.3062 H 0 0 0 0 0 0 0.6130 4.7967 -0.1385 H 0 0 0 0 0 0 -0.5535 3.4209 -0.4458 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC04239146 > -16.7933 > 6.83166e-05 > 1 > ZINC04239146-2518 $$$$ ZINC04240084 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.3468 -1.9478 1.7485 C 0 0 0 0 0 0 -1.0708 -1.8821 0.9394 C 0 0 0 0 0 0 -0.9081 -0.8172 0.1670 N 0 0 0 0 0 0 0.2166 -0.7375 -0.5623 C 0 0 0 0 0 0 0.4414 0.3712 -1.3990 C 0 0 0 0 0 0 1.6138 0.4740 -2.1722 C 0 0 0 0 0 0 2.5822 -0.5453 -2.1135 C 0 0 0 0 0 0 2.3760 -1.6636 -1.2831 C 0 0 0 0 0 0 1.1939 -1.7549 -0.5123 C 0 0 0 0 0 0 0.9000 -2.8305 0.3456 C 0 0 0 0 0 0 -0.2313 -2.8993 1.0637 N 0 0 0 0 0 0 1.9823 -4.2161 0.5409 S 0 0 0 0 0 0 1.4685 -5.0319 2.0844 C 0 0 0 0 0 0 2.3393 -6.2219 2.4674 C 0 0 0 0 0 0 2.6417 -6.3764 3.6476 O 0 0 0 0 0 0 2.6912 -7.0281 1.4537 N 0 0 0 0 0 0 3.4499 -8.1345 1.4720 C 0 0 0 0 0 0 4.0300 -8.6070 2.4480 O 0 0 0 0 0 0 3.6318 -8.7565 0.1161 C 0 0 0 0 0 0 2.5668 -8.8074 -0.8159 C 0 0 0 0 0 0 2.7554 -9.4007 -2.0800 C 0 0 0 0 0 0 4.0039 -9.9558 -2.4195 C 0 0 0 0 0 0 5.0620 -9.9264 -1.4916 C 0 0 0 0 0 0 4.8739 -9.3340 -0.2274 C 0 0 0 0 0 0 -3.1395 -2.4063 1.1582 H 0 0 0 0 0 0 -2.2052 -2.5380 2.6542 H 0 0 0 0 0 0 -2.6701 -0.9491 2.0429 H 0 0 0 0 0 0 -0.3066 1.1479 -1.4359 H 0 0 0 0 0 0 1.7698 1.3340 -2.8078 H 0 0 0 0 0 0 3.4851 -0.4669 -2.7055 H 0 0 0 0 0 0 3.1293 -2.4368 -1.2455 H 0 0 0 0 0 0 1.4927 -4.2965 2.8898 H 0 0 0 0 0 0 0.4348 -5.3663 1.9943 H 0 0 0 0 0 0 2.3662 -6.7534 0.5453 H 0 0 0 0 0 0 1.5927 -8.4117 -0.5669 H 0 0 0 0 0 0 1.9396 -9.4402 -2.7878 H 0 0 0 0 0 0 4.1474 -10.4149 -3.3872 H 0 0 0 0 0 0 6.0174 -10.3631 -1.7456 H 0 0 0 0 0 0 5.6874 -9.3215 0.4857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC04240084 > -120.712 > 0.000163084 > 1 > ZINC04240084-2519 $$$$ ZINC04240240 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.9554 -3.3924 -2.6468 C 0 0 0 0 0 0 3.9059 -4.7169 -1.9202 C 0 0 0 0 0 0 5.0158 -5.0893 -1.3019 N 0 0 0 0 0 0 5.0243 -6.2812 -0.6811 C 0 0 0 0 0 0 6.1787 -6.7250 -0.0116 C 0 0 0 0 0 0 6.2000 -7.9666 0.6528 C 0 0 0 0 0 0 5.0527 -8.7814 0.6506 C 0 0 0 0 0 0 3.8884 -8.3545 -0.0159 C 0 0 0 0 0 0 3.8814 -7.1073 -0.6810 C 0 0 0 0 0 0 2.7635 -6.5925 -1.3595 C 0 0 0 0 0 0 2.7610 -5.3860 -1.9558 N 0 0 0 0 0 0 1.2168 -7.4420 -1.4446 S 0 0 0 0 0 0 0.0402 -6.3090 -0.6557 C 0 0 0 0 0 0 0.5764 -5.7730 0.6691 C 0 0 0 0 0 0 0.4040 -6.4363 1.6878 O 0 0 0 0 0 0 1.2376 -4.6096 0.5922 N 0 0 0 0 0 0 1.8957 -3.9311 1.5453 C 0 0 0 0 0 0 1.9860 -4.2565 2.7284 O 0 0 0 0 0 0 2.5952 -2.6594 1.0458 C 0 0 2 0 0 0 3.6337 -2.9178 0.8320 H 0 0 0 0 0 0 2.5528 -1.5187 2.0828 C 0 0 0 0 0 0 3.2668 -0.3937 1.5794 O 0 0 0 0 0 0 2.9432 -0.0490 0.2886 C 0 0 0 0 0 0 3.2883 1.2330 -0.1800 C 0 0 0 0 0 0 2.9490 1.6253 -1.4894 C 0 0 0 0 0 0 2.2609 0.7342 -2.3351 C 0 0 0 0 0 0 1.9244 -0.5540 -1.8760 C 0 0 0 0 0 0 2.2775 -0.9586 -0.5739 C 0 0 0 0 0 0 1.9596 -2.2340 -0.1669 O 0 0 0 0 0 0 4.2938 -2.6032 -1.9755 H 0 0 0 0 0 0 4.6520 -3.4512 -3.4828 H 0 0 0 0 0 0 2.9767 -3.1155 -3.0381 H 0 0 0 0 0 0 7.0525 -6.0921 -0.0111 H 0 0 0 0 0 0 7.0932 -8.2913 1.1674 H 0 0 0 0 0 0 5.0634 -9.7325 1.1674 H 0 0 0 0 0 0 3.0104 -8.9845 0.0001 H 0 0 0 0 0 0 -0.8978 -6.8358 -0.4809 H 0 0 0 0 0 0 -0.1749 -5.4876 -1.3394 H 0 0 0 0 0 0 1.3076 -4.1886 -0.3236 H 0 0 0 0 0 0 1.5244 -1.2326 2.3099 H 0 0 0 0 0 0 3.0162 -1.8261 3.0211 H 0 0 0 0 0 0 3.8052 1.9200 0.4739 H 0 0 0 0 0 0 3.2102 2.6133 -1.8405 H 0 0 0 0 0 0 1.9925 1.0384 -3.3366 H 0 0 0 0 0 0 1.3994 -1.2358 -2.5283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 M END > ZINC04240240 > 19_S_29_17_21_20 > -125.382 > 0.000104979 > 1 > 19_S_29_17_21_20 > 19_S_29_17_21_20 > ZINC04240240-2520 $$$$ ZINC04241834 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 3.1164 -4.6942 0.5148 C 0 0 0 0 0 0 1.6590 -4.9647 0.8160 C 0 0 0 0 0 0 1.3921 -5.9415 1.6692 N 0 0 0 0 0 0 0.1055 -6.1737 1.9759 C 0 0 0 0 0 0 -0.2347 -7.1975 2.8791 C 0 0 0 0 0 0 -1.5779 -7.4533 3.2158 C 0 0 0 0 0 0 -2.6026 -6.6770 2.6437 C 0 0 0 0 0 0 -2.2822 -5.6483 1.7370 C 0 0 0 0 0 0 -0.9300 -5.4013 1.4062 C 0 0 0 0 0 0 -0.5195 -4.3970 0.5105 C 0 0 0 0 0 0 0.7738 -4.1800 0.2117 N 0 0 0 0 0 0 -1.6798 -3.3187 -0.2947 S 0 0 0 0 0 0 -0.8048 -2.2509 -1.4853 C 0 0 1 0 0 0 -0.0251 -2.8598 -1.9448 H 0 0 0 0 0 0 -1.7727 -1.8619 -2.6185 C 0 0 0 0 0 0 -0.1323 -1.0335 -0.8467 C 0 0 0 0 0 0 0.9501 -1.4039 -0.0558 N 0 0 0 0 0 0 1.1378 -2.3972 0.0602 H 0 0 0 0 0 0 1.7215 -0.5290 0.5980 C 0 0 0 0 0 0 2.6781 -0.8795 1.2877 O 0 0 0 0 0 0 1.3326 0.9118 0.4267 C 0 0 0 0 0 0 2.0522 1.9495 1.0553 C 0 0 0 0 0 0 1.6547 3.2886 0.8743 C 0 0 0 0 0 0 0.5401 3.5886 0.0669 C 0 0 0 0 0 0 -0.1794 2.5529 -0.5615 C 0 0 0 0 0 0 0.2092 1.2090 -0.3880 C 0 0 0 0 0 0 -0.5232 0.1934 -1.0288 N 0 0 0 0 0 0 3.4210 -3.7461 0.9591 H 0 0 0 0 0 0 3.7566 -5.4798 0.9174 H 0 0 0 0 0 0 3.2811 -4.6403 -0.5611 H 0 0 0 0 0 0 0.5587 -7.7853 3.3137 H 0 0 0 0 0 0 -1.8209 -8.2427 3.9126 H 0 0 0 0 0 0 -3.6360 -6.8704 2.9013 H 0 0 0 0 0 0 -3.0774 -5.0585 1.3044 H 0 0 0 0 0 0 -1.2688 -1.2743 -3.3870 H 0 0 0 0 0 0 -2.1856 -2.7474 -3.1017 H 0 0 0 0 0 0 -2.6088 -1.2706 -2.2426 H 0 0 0 0 0 0 2.9062 1.7162 1.6758 H 0 0 0 0 0 0 2.2045 4.0846 1.3556 H 0 0 0 0 0 0 0.2350 4.6155 -0.0714 H 0 0 0 0 0 0 -1.0331 2.7928 -1.1790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 27 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC04241834 > 13_S_12_16_15_14 > -124.312 > 8.50965e-05 > 1 > 13_S_12_16_15_14 > 13_S_12_16_15_14 > ZINC04241834-2521 $$$$ ZINC04241834 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.1944 -7.0588 -0.5746 C 0 0 0 0 0 0 1.0343 -6.4399 0.1721 C 0 0 0 0 0 0 0.3873 -7.2235 1.0237 N 0 0 0 0 0 0 -0.6415 -6.6902 1.7030 C 0 0 0 0 0 0 -1.3674 -7.4746 2.6187 C 0 0 0 0 0 0 -2.4495 -6.9357 3.3410 C 0 0 0 0 0 0 -2.8182 -5.5911 3.1500 C 0 0 0 0 0 0 -2.1046 -4.7899 2.2381 C 0 0 0 0 0 0 -1.0204 -5.3427 1.5187 C 0 0 0 0 0 0 -0.2500 -4.6179 0.5903 C 0 0 0 0 0 0 0.7716 -5.1668 -0.0842 N 0 0 0 0 0 0 -0.5813 -2.9184 0.2066 S 0 0 0 0 0 0 0.9326 -2.2057 -0.5148 C 0 0 1 0 0 0 1.7775 -2.7475 -0.0861 H 0 0 0 0 0 0 0.9505 -2.4065 -2.0397 C 0 0 0 0 0 0 1.1132 -0.7424 -0.1568 C 0 0 0 0 0 0 2.2481 -0.2959 0.2907 N 0 0 0 0 0 0 -0.8711 -0.4214 -0.6828 H 0 0 0 0 0 0 2.3412 1.0712 0.5840 C 0 0 0 0 0 0 3.3703 1.5906 1.0146 O 0 0 0 0 0 0 1.1192 1.9459 0.3581 C 0 0 0 0 0 0 1.1311 3.3316 0.6290 C 0 0 0 0 0 0 -0.0279 4.1029 0.4072 C 0 0 0 0 0 0 -1.2010 3.4951 -0.0843 C 0 0 0 0 0 0 -1.2225 2.1131 -0.3575 C 0 0 0 0 0 0 -0.0620 1.3450 -0.1360 C 0 0 0 0 0 0 -0.0195 0.0263 -0.3766 N 0 0 0 0 0 0 3.1058 -6.9709 0.0159 H 0 0 0 0 0 0 2.0100 -8.1154 -0.7694 H 0 0 0 0 0 0 2.3538 -6.5602 -1.5310 H 0 0 0 0 0 0 -1.0757 -8.5038 2.7581 H 0 0 0 0 0 0 -2.9945 -7.5528 4.0408 H 0 0 0 0 0 0 -3.6484 -5.1737 3.7050 H 0 0 0 0 0 0 -2.3932 -3.7581 2.1002 H 0 0 0 0 0 0 1.8732 -2.0183 -2.4729 H 0 0 0 0 0 0 0.8927 -3.4644 -2.2955 H 0 0 0 0 0 0 0.1156 -1.9018 -2.5258 H 0 0 0 0 0 0 2.0258 3.8054 1.0071 H 0 0 0 0 0 0 -0.0159 5.1632 0.6156 H 0 0 0 0 0 0 -2.0860 4.0915 -0.2517 H 0 0 0 0 0 0 -2.1275 1.6594 -0.7339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 27 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC04241834 > 13_S_12_16_15_14 > -110.198 > 8.77088e-05 > 1 > 13_S_12_16_15_14 > 13_S_12_16_15_14 > ZINC04241834-2522 $$$$ ZINC04241834 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 3.1906 -5.1902 0.9699 C 0 0 0 0 0 0 1.7121 -4.8789 0.9218 C 0 0 0 0 0 0 1.0684 -4.8245 2.0812 N 0 0 0 0 0 0 -0.2438 -4.5354 2.0510 C 0 0 0 0 0 0 -0.9808 -4.4616 3.2482 C 0 0 0 0 0 0 -2.3539 -4.1476 3.2387 C 0 0 0 0 0 0 -3.0077 -3.8992 2.0174 C 0 0 0 0 0 0 -2.2874 -3.9695 0.8096 C 0 0 0 0 0 0 -0.9122 -4.2921 0.8333 C 0 0 0 0 0 0 -0.1116 -4.3700 -0.3215 C 0 0 0 0 0 0 1.1934 -4.6779 -0.2799 N 0 0 0 0 0 0 -0.7317 -4.0653 -1.9473 S 0 0 0 0 0 0 0.3633 -2.7358 -2.5374 C 0 0 1 0 0 0 1.3162 -3.2109 -2.7756 H 0 0 0 0 0 0 -0.1864 -2.0708 -3.8052 C 0 0 0 0 0 0 0.6144 -1.7197 -1.4264 C 0 0 0 0 0 0 1.8616 -1.2906 -1.2832 N 0 0 0 0 0 0 3.4842 0.5834 0.5859 H 0 0 0 0 0 0 2.1050 -0.4157 -0.3025 C 0 0 0 0 0 0 3.3930 0.0009 -0.1458 O 0 0 0 0 0 0 1.0809 0.0559 0.5398 C 0 0 0 0 0 0 1.2982 0.9725 1.5953 C 0 0 0 0 0 0 0.2150 1.3893 2.3930 C 0 0 0 0 0 0 -1.0774 0.8946 2.1383 C 0 0 0 0 0 0 -1.2836 -0.0139 1.0834 C 0 0 0 0 0 0 -0.2159 -0.4434 0.2744 C 0 0 0 0 0 0 -0.4366 -1.3110 -0.7206 N 0 0 0 0 0 0 3.5359 -5.3281 1.9948 H 0 0 0 0 0 0 3.4007 -6.1020 0.4113 H 0 0 0 0 0 0 3.7584 -4.3736 0.5238 H 0 0 0 0 0 0 -0.4685 -4.6496 4.1784 H 0 0 0 0 0 0 -2.9035 -4.0951 4.1674 H 0 0 0 0 0 0 -4.0614 -3.6534 2.0056 H 0 0 0 0 0 0 -2.7880 -3.7674 -0.1265 H 0 0 0 0 0 0 0.5062 -1.3129 -4.1713 H 0 0 0 0 0 0 -0.3386 -2.8021 -4.5981 H 0 0 0 0 0 0 -1.1401 -1.5830 -3.6033 H 0 0 0 0 0 0 2.2801 1.3637 1.8095 H 0 0 0 0 0 0 0.3733 2.0883 3.2041 H 0 0 0 0 0 0 -1.9098 1.2097 2.7511 H 0 0 0 0 0 0 -2.2681 -0.4062 0.8818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 27 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC04241834 > 13_S_12_16_15_14 > -213.71 > 9.86187e-05 > 1 > 13_S_12_16_15_14 > 13_S_12_16_15_14 > ZINC04241834-2523 $$$$ ZINC04246552 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 5.8694 3.7232 -1.9930 C 0 0 0 0 0 0 5.3896 5.1732 -2.0984 C 0 0 0 0 0 0 5.1533 5.6817 -0.7973 O 0 0 0 0 0 0 4.5671 6.8735 -0.6655 C 0 0 0 0 0 0 4.2982 7.6549 -1.5770 O 0 0 0 0 0 0 4.3074 7.0008 0.6407 N 0 0 0 0 0 0 3.6261 7.9760 1.2599 C 0 0 0 0 0 0 3.1728 8.9879 0.7334 O 0 0 0 0 0 0 3.2924 7.7287 2.7289 C 0 0 0 0 0 0 1.5619 7.1971 2.9376 S 0 0 0 0 0 0 1.1736 6.3978 1.4086 C 0 0 0 0 0 0 0.3438 7.0665 0.5871 N 0 0 0 0 0 0 0.1315 6.6079 -0.6560 C 0 0 0 0 0 0 -0.7144 7.3038 -1.5471 C 0 0 0 0 0 0 -0.9300 6.8346 -2.8596 C 0 0 0 0 0 0 -0.2993 5.6561 -3.3044 C 0 0 0 0 0 0 0.5477 4.9466 -2.4324 C 0 0 0 0 0 0 0.7494 5.4298 -1.1252 C 0 0 0 0 0 0 1.5996 4.7156 -0.2443 C 0 0 0 0 0 0 1.8075 5.1975 1.0712 N 0 0 0 0 0 0 2.6368 4.3384 1.7466 C 0 0 0 0 0 0 3.1606 4.2576 3.0551 C 0 0 0 0 0 0 4.0283 3.2012 3.3899 C 0 0 0 0 0 0 4.3627 2.2284 2.4279 C 0 0 0 0 0 0 3.8212 2.3034 1.1297 C 0 0 0 0 0 0 2.9488 3.3538 0.7740 C 0 0 0 0 0 0 2.3125 3.5982 -0.4326 N 0 0 0 0 0 0 6.7844 3.6522 -1.4051 H 0 0 0 0 0 0 5.1119 3.1000 -1.5169 H 0 0 0 0 0 0 6.0691 3.3082 -2.9806 H 0 0 0 0 0 0 4.4716 5.2174 -2.6872 H 0 0 0 0 0 0 6.1353 5.7880 -2.6040 H 0 0 0 0 0 0 4.5666 6.1936 1.1852 H 0 0 0 0 0 0 3.4533 8.6458 3.2950 H 0 0 0 0 0 0 3.9608 6.9758 3.1440 H 0 0 0 0 0 0 -1.1984 8.2146 -1.2251 H 0 0 0 0 0 0 -1.5768 7.3845 -3.5279 H 0 0 0 0 0 0 -0.4615 5.2983 -4.3113 H 0 0 0 0 0 0 1.0397 4.0410 -2.7585 H 0 0 0 0 0 0 2.9064 4.9736 3.8201 H 0 0 0 0 0 0 4.4327 3.1306 4.3894 H 0 0 0 0 0 0 5.0256 1.4161 2.6867 H 0 0 0 0 0 0 4.0670 1.5513 0.3955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 27 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC04246552 > -82.2648 > 0.000110489 > 1 > ZINC04246552-2524 $$$$ ZINC04247929 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.2974 3.8338 -0.1191 C 0 0 0 0 0 0 1.3904 2.3126 -0.1021 C 0 0 0 0 0 0 2.5417 1.6753 -0.3782 C 0 0 0 0 0 0 2.5710 0.2322 -0.3947 C 0 0 0 0 0 0 1.4252 -0.4728 -0.2637 C 0 0 0 0 0 0 0.1351 0.2316 -0.1709 C 0 0 0 0 0 0 -0.9440 -0.3353 -0.3665 O 0 0 0 0 0 0 0.2004 1.5671 0.1248 N 0 0 0 0 0 0 -0.9610 2.2313 0.7603 C 0 0 0 0 0 0 -1.7065 1.3906 1.7912 C 0 0 0 0 0 0 -3.0769 1.0991 1.6532 C 0 0 0 0 0 0 -3.6888 0.2824 2.6194 C 0 0 0 0 0 0 -2.9132 -0.1969 3.6884 C 0 0 0 0 0 0 -1.5560 0.1624 3.7470 C 0 0 0 0 0 0 -0.9664 0.9568 2.8327 N 0 0 0 0 0 0 1.4248 -1.9950 -0.1858 C 0 0 1 0 0 0 0.7189 -2.3348 -0.9456 H 0 0 0 0 0 0 2.8012 -2.5598 -0.5568 C 0 0 0 0 0 0 3.8807 -1.7424 -0.6906 C 0 0 0 0 0 0 3.7921 -0.3810 -0.5325 O 0 0 0 0 0 0 5.1733 -2.1213 -0.9998 N 0 0 0 0 0 0 2.8984 -4.0436 -0.7579 C 0 0 0 0 0 0 3.9613 -4.6702 -0.8267 O 0 0 0 0 0 0 1.6959 -4.6434 -0.8530 O 0 0 0 0 0 0 1.6259 -6.0518 -0.9829 C 0 0 0 0 0 0 0.9451 -2.4679 1.1885 C 0 0 0 0 0 0 1.7591 -2.2912 2.3292 C 0 0 0 0 0 0 1.3066 -2.7071 3.5962 C 0 0 0 0 0 0 0.0362 -3.2988 3.7318 C 0 0 0 0 0 0 -0.7821 -3.4721 2.5993 C 0 0 0 0 0 0 -0.3289 -3.0582 1.3320 C 0 0 0 0 0 0 1.4478 4.2360 0.8835 H 0 0 0 0 0 0 2.0698 4.2547 -0.7640 H 0 0 0 0 0 0 0.3408 4.1879 -0.5046 H 0 0 0 0 0 0 3.4456 2.2302 -0.5864 H 0 0 0 0 0 0 -0.6676 3.1321 1.2962 H 0 0 0 0 0 0 -1.6502 2.5410 -0.0252 H 0 0 0 0 0 0 -3.6412 1.4614 0.8069 H 0 0 0 0 0 0 -4.7336 0.0216 2.5373 H 0 0 0 0 0 0 -3.3430 -0.8344 4.4456 H 0 0 0 0 0 0 -0.9296 -0.1886 4.5538 H 0 0 0 0 0 0 5.4101 -3.1087 -1.0119 H 0 0 0 0 0 0 5.9458 -1.4781 -0.9112 H 0 0 0 0 0 0 2.0861 -6.5430 -0.1246 H 0 0 0 0 0 0 0.5844 -6.3679 -1.0385 H 0 0 0 0 0 0 2.1336 -6.3846 -1.8891 H 0 0 0 0 0 0 2.7314 -1.8287 2.2359 H 0 0 0 0 0 0 1.9337 -2.5670 4.4644 H 0 0 0 0 0 0 -0.3123 -3.6145 4.7042 H 0 0 0 0 0 0 -1.7615 -3.9158 2.7011 H 0 0 0 0 0 0 -0.9696 -3.1798 0.4703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC04247929 > 16_S_18_5_26_17 > 5.70842 > 6.33234e-05 > 1 > 16_S_18_5_26_17 > 16_S_18_5_26_17 > ZINC04247929-2525 $$$$ ZINC04249033 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.3239 -2.5292 -2.5830 C 0 0 0 0 0 0 3.4940 -1.1917 -2.1807 C 0 0 0 0 0 0 2.8690 -0.7245 -1.0083 C 0 0 0 0 0 0 2.0696 -1.5817 -0.2252 C 0 0 0 0 0 0 1.9034 -2.9279 -0.6379 C 0 0 0 0 0 0 2.5284 -3.3958 -1.8106 C 0 0 0 0 0 0 1.4972 -1.0401 0.9045 O 0 0 0 0 0 0 0.6861 -1.8876 1.7194 C 0 0 0 0 0 0 0.1560 -1.0966 2.9173 C 0 0 0 0 0 0 -0.6623 -1.6146 3.6727 O 0 0 0 0 0 0 0.6210 0.1566 3.0488 N 0 0 0 0 0 0 0.3208 1.1205 4.0494 C 0 0 0 0 0 0 0.4492 2.4816 3.7019 C 0 0 0 0 0 0 0.1813 3.4852 4.6516 C 0 0 0 0 0 0 -0.2016 3.1321 5.9599 C 0 0 0 0 0 0 -0.3124 1.7768 6.3344 C 0 0 0 0 0 0 -0.0510 0.7759 5.3728 C 0 0 0 0 0 0 -0.6914 1.4281 7.7122 C 0 0 0 0 0 0 -1.2468 2.2106 8.7122 C 0 0 0 0 0 0 -1.3906 1.3769 9.8086 N 0 0 0 0 0 0 -0.9494 0.1852 9.4559 C 0 0 0 0 0 0 -0.5051 0.1284 8.2115 N 0 0 0 0 0 0 -1.0509 -1.0207 10.7036 S 0 0 0 0 0 0 -1.5583 0.2620 11.9028 C 0 0 0 0 0 0 -1.9214 1.5558 11.1339 C 0 0 0 0 0 0 3.8028 -2.8900 -3.4822 H 0 0 0 0 0 0 4.1041 -0.5232 -2.7706 H 0 0 0 0 0 0 3.0052 0.3035 -0.7067 H 0 0 0 0 0 0 1.3021 -3.6251 -0.0747 H 0 0 0 0 0 0 2.3967 -4.4233 -2.1178 H 0 0 0 0 0 0 -0.1639 -2.2700 1.1521 H 0 0 0 0 0 0 1.2642 -2.7339 2.0934 H 0 0 0 0 0 0 1.2134 0.4432 2.2819 H 0 0 0 0 0 0 0.7429 2.7670 2.7013 H 0 0 0 0 0 0 0.2722 4.5265 4.3791 H 0 0 0 0 0 0 -0.3976 3.9044 6.6873 H 0 0 0 0 0 0 -0.1349 -0.2573 5.6762 H 0 0 0 0 0 0 -1.5474 3.2479 8.7333 H 0 0 0 0 0 0 -0.7143 0.4498 12.5668 H 0 0 0 0 0 0 -2.3874 -0.0919 12.5155 H 0 0 0 0 0 0 -1.4900 2.4454 11.5929 H 0 0 0 0 0 0 -3.0015 1.6827 11.0583 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04249033 > 29.1553 > 9.50939e-05 > 1 > ZINC04249033-2526 $$$$ ZINC04249043 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 0.7565 3.7738 0.0965 C 0 0 0 0 0 0 -0.5442 4.0874 0.5321 C 0 0 0 0 0 0 -1.5677 3.1239 0.4378 C 0 0 0 0 0 0 -1.3166 1.8418 -0.0872 C 0 0 0 0 0 0 -0.0003 1.5394 -0.5227 C 0 0 0 0 0 0 1.0303 2.4982 -0.4320 C 0 0 0 0 0 0 0.2626 0.2617 -1.0492 C 0 0 0 0 0 0 -0.7916 -0.6631 -1.1216 C 0 0 0 0 0 0 -2.0710 -0.2869 -0.6673 C 0 0 0 0 0 0 -2.3232 0.9475 -0.1610 N 0 0 0 0 0 0 -3.2180 -1.2641 -0.7376 C 0 0 0 0 0 0 -3.0870 -2.3797 -1.2400 O 0 0 0 0 0 0 -4.3542 -0.7764 -0.2192 N 0 0 0 0 0 0 -5.6434 -1.3638 -0.1092 C 0 0 0 0 0 0 -6.7358 -0.4920 0.0824 C 0 0 0 0 0 0 -8.0404 -1.0042 0.2101 C 0 0 0 0 0 0 -8.2589 -2.3941 0.1588 C 0 0 0 0 0 0 -7.1788 -3.2849 -0.0131 C 0 0 0 0 0 0 -5.8731 -2.7620 -0.1476 C 0 0 0 0 0 0 -7.4254 -4.7350 -0.0480 C 0 0 0 0 0 0 -8.6155 -5.4383 -0.1503 C 0 0 0 0 0 0 -8.2657 -6.7782 -0.1369 N 0 0 0 0 0 0 -6.9537 -6.8399 -0.0190 C 0 0 0 0 0 0 -6.3680 -5.6557 0.0399 N 0 0 0 0 0 0 -6.3088 -8.4531 0.0322 S 0 0 0 0 0 0 -7.9621 -9.1259 -0.3609 C 0 0 0 0 0 0 -9.0158 -8.0049 -0.1881 C 0 0 0 0 0 0 1.5443 4.5120 0.1682 H 0 0 0 0 0 0 -0.7571 5.0659 0.9387 H 0 0 0 0 0 0 -2.5641 3.3642 0.7722 H 0 0 0 0 0 0 2.0297 2.2600 -0.7654 H 0 0 0 0 0 0 1.2510 -0.0078 -1.3915 H 0 0 0 0 0 0 -0.6348 -1.6580 -1.5196 H 0 0 0 0 0 0 -4.2175 0.1849 0.0721 H 0 0 0 0 0 0 -6.5826 0.5775 0.1248 H 0 0 0 0 0 0 -8.8742 -0.3320 0.3503 H 0 0 0 0 0 0 -9.2600 -2.7820 0.2641 H 0 0 0 0 0 0 -5.0584 -3.4596 -0.2718 H 0 0 0 0 0 0 -9.6420 -5.1121 -0.2318 H 0 0 0 0 0 0 -8.1836 -9.9915 0.2634 H 0 0 0 0 0 0 -7.9462 -9.4625 -1.3978 H 0 0 0 0 0 0 -9.5619 -8.1145 0.7491 H 0 0 0 0 0 0 -9.7275 -7.9745 -1.0132 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04249043 > 7.28621 > 7.52955e-05 > 1 > ZINC04249043-2527 $$$$ ZINC04249114 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -1.8523 14.3284 1.4990 C 0 0 0 0 0 0 -0.8851 14.6385 0.5233 C 0 0 0 0 0 0 -0.0888 13.6177 -0.0313 C 0 0 0 0 0 0 -0.2587 12.2825 0.3890 C 0 0 0 0 0 0 0.5350 11.2570 -0.1637 C 0 0 0 0 0 0 0.3508 9.9286 0.2625 C 0 0 0 0 0 0 -0.6139 9.6100 1.2381 C 0 0 0 0 0 0 -1.4067 10.6337 1.7942 C 0 0 0 0 0 0 -1.2334 11.9691 1.3715 C 0 0 0 0 0 0 -2.0264 12.9964 1.9229 C 0 0 0 0 0 0 1.3404 8.6336 -0.4767 S 0 0 0 0 0 0 2.7156 9.1169 -0.6582 O 0 0 0 0 0 0 1.0525 7.3458 0.1716 O 0 0 0 0 0 0 0.7079 8.5134 -2.0763 N 0 0 0 0 0 0 -0.5730 8.4210 -2.4839 C 0 0 0 0 0 0 -1.5618 7.8095 -1.6821 C 0 0 0 0 0 0 -2.8926 7.7302 -2.1337 C 0 0 0 0 0 0 -3.2433 8.2586 -3.3911 C 0 0 0 0 0 0 -2.2673 8.8658 -4.2081 C 0 0 0 0 0 0 -0.9340 8.9368 -3.7467 C 0 0 0 0 0 0 -2.6364 9.4180 -5.5206 C 0 0 0 0 0 0 -3.8456 9.3895 -6.1973 C 0 0 0 0 0 0 -3.6297 10.0648 -7.3870 N 0 0 0 0 0 0 -2.3687 10.4496 -7.3962 C 0 0 0 0 0 0 -1.6977 10.1045 -6.3094 N 0 0 0 0 0 0 -1.8872 11.3155 -8.8236 S 0 0 0 0 0 0 -3.6242 11.3431 -9.3930 C 0 0 0 0 0 0 -4.4543 10.3633 -8.5278 C 0 0 0 0 0 0 -2.4611 15.1137 1.9234 H 0 0 0 0 0 0 -0.7530 15.6611 0.1997 H 0 0 0 0 0 0 0.6508 13.8665 -0.7789 H 0 0 0 0 0 0 1.2830 11.4723 -0.9127 H 0 0 0 0 0 0 -0.7391 8.5844 1.5539 H 0 0 0 0 0 0 -2.1454 10.3895 2.5439 H 0 0 0 0 0 0 -2.7707 12.7700 2.6726 H 0 0 0 0 0 0 1.3866 8.7834 -2.7713 H 0 0 0 0 0 0 -1.3109 7.3826 -0.7213 H 0 0 0 0 0 0 -3.6437 7.2593 -1.5165 H 0 0 0 0 0 0 -4.2652 8.1967 -3.7314 H 0 0 0 0 0 0 -0.1918 9.4030 -4.3775 H 0 0 0 0 0 0 -4.8046 8.9601 -5.9458 H 0 0 0 0 0 0 -3.6846 11.0985 -10.4535 H 0 0 0 0 0 0 -4.0003 12.3586 -9.2673 H 0 0 0 0 0 0 -4.6543 9.4340 -9.0617 H 0 0 0 0 0 0 -5.4001 10.7971 -8.2028 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04249114 > 9.09047 > 6.58732e-05 > 1 > ZINC04249114-2528 $$$$ ZINC04251235 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 16.7599 -1.6587 6.9664 C 0 0 0 0 0 0 15.9123 -1.6404 8.0899 C 0 0 0 0 0 0 14.5158 -1.5649 7.9180 C 0 0 0 0 0 0 13.9509 -1.5067 6.6237 C 0 0 0 0 0 0 14.8119 -1.5257 5.5035 C 0 0 0 0 0 0 16.2089 -1.6012 5.6724 C 0 0 0 0 0 0 12.4953 -1.4278 6.4376 C 0 0 0 0 0 0 11.7731 -1.3658 5.2737 C 0 0 0 0 0 0 10.4404 -1.3045 5.6220 N 0 0 0 0 0 0 10.3970 -1.3323 7.0313 C 0 0 0 0 0 0 11.6256 -1.4064 7.5295 N 0 0 0 0 0 0 9.1053 -1.2779 7.6048 C 0 0 0 0 0 0 8.0220 -1.2039 6.7600 C 0 0 0 0 0 0 8.2217 -1.1843 5.3576 C 0 0 0 0 0 0 9.4045 -1.2327 4.7485 N 0 0 0 0 0 0 6.7585 -1.0884 4.3859 S 0 0 0 0 0 0 7.3294 -1.0611 2.6522 C 0 0 0 0 0 0 6.2186 -0.9749 1.6051 C 0 0 0 0 0 0 6.5284 -0.8629 0.4220 O 0 0 0 0 0 0 4.9554 -1.0211 2.0639 N 0 0 0 0 0 0 3.7196 -0.9609 1.3627 C 0 0 0 0 0 0 3.5993 -1.1504 -0.0449 C 0 0 0 0 0 0 2.3378 -1.0920 -0.6800 C 0 0 0 0 0 0 1.2110 -0.8484 0.1185 C 0 0 0 0 0 0 1.3169 -0.6727 1.4812 C 0 0 0 0 0 0 2.5566 -0.7258 2.1374 C 0 0 0 0 0 0 0.0851 -0.4586 2.0096 O 0 0 0 0 0 0 -0.8093 -0.5023 0.9269 C 0 0 0 0 0 0 -0.0901 -0.7506 -0.2537 O 0 0 0 0 0 0 17.8309 -1.7166 7.0975 H 0 0 0 0 0 0 16.3305 -1.6843 9.0850 H 0 0 0 0 0 0 13.8739 -1.5515 8.7871 H 0 0 0 0 0 0 14.4041 -1.4822 4.5054 H 0 0 0 0 0 0 16.8575 -1.6150 4.8086 H 0 0 0 0 0 0 12.0529 -1.3579 4.2343 H 0 0 0 0 0 0 9.0009 -1.2954 8.6837 H 0 0 0 0 0 0 7.0169 -1.1606 7.1687 H 0 0 0 0 0 0 7.9155 -1.9597 2.4579 H 0 0 0 0 0 0 7.9986 -0.2112 2.5147 H 0 0 0 0 0 0 4.8985 -1.0623 3.0716 H 0 0 0 0 0 0 4.4619 -1.3495 -0.6624 H 0 0 0 0 0 0 2.2423 -1.2330 -1.7462 H 0 0 0 0 0 0 2.6046 -0.5838 3.2065 H 0 0 0 0 0 0 -1.3301 0.4524 0.8433 H 0 0 0 0 0 0 -1.5382 -1.2980 1.0852 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04251235 > -14.4207 > 0.000174096 > 1 > ZINC04251235-2529 $$$$ ZINC04251279 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.5910 0.9636 3.2349 C 0 0 0 0 0 0 -0.3841 1.7664 2.4346 C 0 0 0 0 0 0 -0.1380 2.4493 1.2686 C 0 0 0 0 0 0 -1.5625 3.2552 0.6663 S 0 0 0 0 0 0 -2.4501 2.6188 2.0502 C 0 0 0 0 0 0 -1.7083 1.8717 2.8695 N 0 0 0 0 0 0 -3.8086 2.8105 2.3670 N 0 0 0 0 0 0 -4.7314 3.5146 1.6958 C 0 0 0 0 0 0 -4.5141 4.1263 0.6528 O 0 0 0 0 0 0 -6.1409 3.5435 2.2874 C 0 0 0 0 0 0 -6.3508 2.6021 3.8364 S 0 0 0 0 0 0 -8.0395 2.8060 4.2835 C 0 0 0 0 0 0 -8.4377 2.1512 5.4748 C 0 0 0 0 0 0 -9.7395 2.2507 5.9086 C 0 0 0 0 0 0 -10.6442 3.0152 5.1357 C 0 0 0 0 0 0 -11.9323 3.3161 5.2521 N 0 0 0 0 0 0 -12.2523 4.1192 4.1560 C 0 0 0 0 0 0 -11.1383 4.2982 3.3767 C 0 0 0 0 0 0 -10.1051 3.6087 3.9755 N 0 0 0 0 0 0 -8.8335 3.5404 3.5072 N 0 0 0 0 0 0 -13.6128 4.6408 3.9641 C 0 0 0 0 0 0 -13.9134 5.4518 2.8469 C 0 0 0 0 0 0 -15.2151 5.9563 2.6549 C 0 0 0 0 0 0 -16.2314 5.6540 3.5807 C 0 0 0 0 0 0 -15.9439 4.8470 4.6975 C 0 0 0 0 0 0 -14.6414 4.3440 4.8869 C 0 0 0 0 0 0 0.2693 -0.0748 3.3169 H 0 0 0 0 0 0 0.6884 1.3600 4.2456 H 0 0 0 0 0 0 1.5822 0.9674 2.7816 H 0 0 0 0 0 0 0.7903 2.5306 0.7241 H 0 0 0 0 0 0 -4.1297 2.3590 3.2095 H 0 0 0 0 0 0 -6.4178 4.5828 2.4657 H 0 0 0 0 0 0 -6.8349 3.1550 1.5415 H 0 0 0 0 0 0 -7.7178 1.5717 6.0451 H 0 0 0 0 0 0 -10.0889 1.7669 6.8136 H 0 0 0 0 0 0 -10.9592 4.8376 2.4626 H 0 0 0 0 0 0 -13.1447 5.6921 2.1288 H 0 0 0 0 0 0 -15.4334 6.5755 1.7969 H 0 0 0 0 0 0 -17.2300 6.0401 3.4348 H 0 0 0 0 0 0 -16.7206 4.6123 5.4108 H 0 0 0 0 0 0 -14.4312 3.7254 5.7475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC04251279 > -51.8417 > 0.00011998 > 1 > ZINC04251279-2530 $$$$ ZINC04256179 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.0980 1.3300 -0.0823 C 0 0 0 0 0 0 -0.7948 1.6604 1.1023 C 0 0 0 0 0 0 -0.2363 1.4372 2.5253 C 0 0 2 0 0 0 -0.9627 2.3227 3.5717 C 0 0 1 0 0 0 -0.5647 3.3366 3.5008 H 0 0 0 0 0 0 -2.4406 2.4671 3.2351 C 0 0 0 0 0 0 -2.8624 2.3426 1.9575 C 0 0 0 0 0 0 -1.9900 2.0605 0.8973 N 0 0 0 0 0 0 -4.5675 2.5165 1.4932 S 0 0 0 0 0 0 -4.5911 2.3506 -0.3144 C 0 0 0 0 0 0 -3.3568 2.7268 4.3031 C 0 0 0 0 0 0 -4.0784 2.9563 5.1806 N 0 0 0 0 0 0 -0.7464 1.8376 4.9719 C 0 0 0 0 0 0 -0.0984 2.3548 6.0585 C 0 0 0 0 0 0 -0.2446 1.4001 7.1025 C 0 0 0 0 0 0 -0.9674 0.3690 6.5736 C 0 0 0 0 0 0 -1.2712 0.6158 5.2704 O 0 0 0 0 0 0 1.2897 1.6334 2.6161 C 0 0 0 0 0 0 1.7822 2.7235 2.3279 O 0 0 0 0 0 0 1.9994 0.5742 3.0480 N 0 0 0 0 0 0 3.4044 0.4498 3.2180 C 0 0 0 0 0 0 4.3493 1.2402 2.5199 C 0 0 0 0 0 0 5.7289 1.0426 2.7228 C 0 0 0 0 0 0 6.1780 0.0517 3.6157 C 0 0 0 0 0 0 5.2446 -0.7457 4.3039 C 0 0 0 0 0 0 3.8646 -0.5498 4.1022 C 0 0 0 0 0 0 0.6286 0.3917 0.0795 H 0 0 0 0 0 0 0.8259 2.1261 -0.2422 H 0 0 0 0 0 0 -0.4945 1.2284 -0.9922 H 0 0 0 0 0 0 -0.4631 0.3959 2.7575 H 0 0 0 0 0 0 -3.9687 3.1177 -0.7756 H 0 0 0 0 0 0 -4.2178 1.3712 -0.6136 H 0 0 0 0 0 0 -5.6086 2.4610 -0.6880 H 0 0 0 0 0 0 0.4145 3.3056 6.0989 H 0 0 0 0 0 0 0.1266 1.4630 8.1154 H 0 0 0 0 0 0 -1.3366 -0.5678 6.9666 H 0 0 0 0 0 0 1.4558 -0.2109 3.3698 H 0 0 0 0 0 0 4.0391 2.0012 1.8192 H 0 0 0 0 0 0 6.4427 1.6538 2.1897 H 0 0 0 0 0 0 7.2371 -0.0971 3.7705 H 0 0 0 0 0 0 5.5879 -1.5079 4.9883 H 0 0 0 0 0 0 3.1646 -1.1707 4.6421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 3 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04256179 > 4_S_13_6_3_5 > 13.5223 > 0.000143179 > 1 > 3_S_18_2_4_30 > 4_S_13_6_3_5 > 3_S_18_2_4_30 > 4_S_13_6_3_5 > ZINC04256179-2531 $$$$ ZINC04256179 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.0815 1.7959 0.0418 C 0 0 0 0 0 0 -0.5853 2.0924 1.2520 C 0 0 0 0 0 0 0.1818 2.9647 2.2610 C 0 0 1 0 0 0 -0.6683 3.3268 3.5144 C 0 0 1 0 0 0 -0.3625 4.3334 3.8042 H 0 0 0 0 0 0 -2.1683 3.4066 3.1799 C 0 0 2 0 0 0 -2.6163 2.2024 2.3708 C 0 0 0 0 0 0 -1.8730 1.6239 1.5143 N 0 0 0 0 0 0 -4.2792 1.5960 2.7042 S 0 0 0 0 0 0 -4.4378 0.1897 1.5680 C 0 0 0 0 0 0 -2.5014 4.6339 2.4413 C 0 0 0 0 0 0 -2.7604 5.6041 1.8650 N 0 0 0 0 0 0 -0.4248 2.4710 4.7267 C 0 0 0 0 0 0 0.0848 2.7261 5.9694 C 0 0 0 0 0 0 0.0755 1.4881 6.6693 C 0 0 0 0 0 0 -0.4395 0.5676 5.8022 C 0 0 0 0 0 0 -0.7487 1.1513 4.6132 O 0 0 0 0 0 0 1.6133 2.5336 2.6363 C 0 0 0 0 0 0 2.4406 3.4010 2.9099 O 0 0 0 0 0 0 1.8532 1.2105 2.6626 N 0 0 0 0 0 0 3.0441 0.5139 2.9984 C 0 0 0 0 0 0 4.3331 1.0982 2.9587 C 0 0 0 0 0 0 5.4694 0.3343 3.2891 C 0 0 0 0 0 0 5.3315 -1.0180 3.6544 C 0 0 0 0 0 0 4.0541 -1.6080 3.6857 C 0 0 0 0 0 0 2.9169 -0.8457 3.3554 C 0 0 0 0 0 0 -2.7458 3.4558 4.1030 H 0 0 0 0 0 0 0.8964 2.1423 -0.2622 H 0 0 0 0 0 0 -0.6397 1.2056 -0.6714 H 0 0 0 0 0 0 0.3121 3.9000 1.7129 H 0 0 0 0 0 0 -4.3173 0.5186 0.5355 H 0 0 0 0 0 0 -3.6781 -0.5621 1.7833 H 0 0 0 0 0 0 -5.4198 -0.2705 1.6721 H 0 0 0 0 0 0 0.4342 3.6842 6.3277 H 0 0 0 0 0 0 0.4099 1.2943 7.6785 H 0 0 0 0 0 0 -0.6411 -0.4923 5.8656 H 0 0 0 0 0 0 1.0393 0.6372 2.4997 H 0 0 0 0 0 0 4.4753 2.1294 2.6718 H 0 0 0 0 0 0 6.4485 0.7898 3.2595 H 0 0 0 0 0 0 6.2051 -1.6015 3.9077 H 0 0 0 0 0 0 3.9465 -2.6464 3.9633 H 0 0 0 0 0 0 1.9441 -1.3142 3.3863 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 3 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04256179 > 4_S_13_6_3_5 > 4.623 > 0.000115103 > 1 > 3_R_18_2_4_30 > 4_S_13_6_3_5 > 6_S_7_11_4_27 > 3_R_18_2_4_30 > 4_S_13_6_3_5 > 6_S_7_11_4_27 > ZINC04256179-2532 $$$$ ZINC04256180 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.8009 4.2400 3.0427 C 0 0 0 0 0 0 0.0014 3.3066 2.1514 C 0 0 0 0 0 0 -0.7604 2.4397 1.1244 C 0 0 1 0 0 0 0.0480 1.1761 0.7288 C 0 0 2 0 0 0 -0.0522 0.4389 1.5276 H 0 0 0 0 0 0 1.5394 1.4767 0.6700 C 0 0 0 0 0 0 2.0602 2.4817 1.4081 C 0 0 0 0 0 0 1.2757 3.2983 2.2340 N 0 0 0 0 0 0 3.7919 2.8745 1.4001 S 0 0 0 0 0 0 3.9834 4.2198 2.6038 C 0 0 0 0 0 0 2.3590 0.6764 -0.1874 C 0 0 0 0 0 0 3.0068 0.0033 -0.8735 N 0 0 0 0 0 0 -0.4543 0.5562 -0.5385 C 0 0 0 0 0 0 -1.0635 -0.6323 -0.8290 C 0 0 0 0 0 0 -1.3031 -0.6263 -2.2308 C 0 0 0 0 0 0 -0.8262 0.5680 -2.6909 C 0 0 0 0 0 0 -0.3156 1.3060 -1.6681 O 0 0 0 0 0 0 -2.1776 2.0518 1.5901 C 0 0 0 0 0 0 -2.3220 1.3947 2.6203 O 0 0 0 0 0 0 -3.1913 2.4444 0.7960 N 0 0 0 0 0 0 -4.5880 2.2507 0.9691 C 0 0 0 0 0 0 -5.1969 2.0340 2.2291 C 0 0 0 0 0 0 -6.5929 1.8743 2.3252 C 0 0 0 0 0 0 -7.3935 1.9371 1.1693 C 0 0 0 0 0 0 -6.7963 2.1641 -0.0846 C 0 0 0 0 0 0 -5.4005 2.3243 -0.1828 C 0 0 0 0 0 0 -0.1543 5.0002 3.4822 H 0 0 0 0 0 0 -1.5790 4.7488 2.4739 H 0 0 0 0 0 0 -1.2644 3.6815 3.8568 H 0 0 0 0 0 0 -0.8504 3.0671 0.2368 H 0 0 0 0 0 0 3.3992 5.0892 2.3022 H 0 0 0 0 0 0 3.6486 3.8989 3.5904 H 0 0 0 0 0 0 5.0300 4.5147 2.6735 H 0 0 0 0 0 0 -1.3036 -1.4126 -0.1203 H 0 0 0 0 0 0 -1.7607 -1.4014 -2.8287 H 0 0 0 0 0 0 -0.7708 1.0278 -3.6675 H 0 0 0 0 0 0 -2.9201 2.8632 -0.0795 H 0 0 0 0 0 0 -4.6134 1.9917 3.1368 H 0 0 0 0 0 0 -7.0485 1.7043 3.2899 H 0 0 0 0 0 0 -8.4644 1.8130 1.2456 H 0 0 0 0 0 0 -7.4098 2.2143 -0.9725 H 0 0 0 0 0 0 -4.9616 2.4950 -1.1550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 3 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04256180 > 4_R_13_6_3_5 > 13.5223 > 0.000161555 > 1 > 3_R_18_2_4_30 > 4_R_13_6_3_5 > 3_R_18_2_4_30 > 4_R_13_6_3_5 > ZINC04256180-2533 $$$$ ZINC04256180 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.5035 4.8084 1.9359 C 0 0 0 0 0 0 0.0285 3.6038 1.6673 C 0 0 0 0 0 0 -0.7399 2.5350 0.8695 C 0 0 1 0 0 0 0.1277 1.2711 0.6393 C 0 0 2 0 0 0 0.1102 0.6892 1.5635 H 0 0 0 0 0 0 1.6021 1.6514 0.4130 C 0 0 2 0 0 0 2.0793 2.5148 1.5622 C 0 0 0 0 0 0 1.3400 3.3954 2.1077 N 0 0 0 0 0 0 3.7612 2.2295 2.1400 S 0 0 0 0 0 0 3.9381 3.4331 3.4870 C 0 0 0 0 0 0 1.8540 2.3664 -0.8505 C 0 0 0 0 0 0 2.0535 2.9284 -1.8443 N 0 0 0 0 0 0 -0.4053 0.3820 -0.4425 C 0 0 0 0 0 0 -0.8418 -0.9133 -0.4616 C 0 0 0 0 0 0 -1.2332 -1.1853 -1.8017 C 0 0 0 0 0 0 -1.0090 -0.0339 -2.5010 C 0 0 0 0 0 0 -0.5117 0.9323 -1.6835 O 0 0 0 0 0 0 -2.1064 2.1345 1.4571 C 0 0 0 0 0 0 -2.1515 1.5365 2.5310 O 0 0 0 0 0 0 -3.1846 2.4571 0.7199 N 0 0 0 0 0 0 -4.5597 2.2297 0.9956 C 0 0 0 0 0 0 -5.0744 2.0331 2.3001 C 0 0 0 0 0 0 -6.4550 1.8360 2.4970 C 0 0 0 0 0 0 -7.3343 1.8410 1.3981 C 0 0 0 0 0 0 -6.8314 2.0478 0.1000 C 0 0 0 0 0 0 -5.4512 2.2453 -0.0988 C 0 0 0 0 0 0 2.2055 0.7447 0.3794 H 0 0 0 0 0 0 0.0523 5.5568 2.4829 H 0 0 0 0 0 0 -1.5038 5.0687 1.6220 H 0 0 0 0 0 0 -0.9106 2.9964 -0.1047 H 0 0 0 0 0 0 3.7977 4.4475 3.1125 H 0 0 0 0 0 0 3.1977 3.2463 4.2653 H 0 0 0 0 0 0 4.9312 3.3618 3.9294 H 0 0 0 0 0 0 -0.8797 -1.5823 0.3867 H 0 0 0 0 0 0 -1.6294 -2.1067 -2.2038 H 0 0 0 0 0 0 -1.1409 0.2577 -3.5336 H 0 0 0 0 0 0 -2.9836 2.8521 -0.1846 H 0 0 0 0 0 0 -4.4289 2.0364 3.1659 H 0 0 0 0 0 0 -6.8376 1.6828 3.4956 H 0 0 0 0 0 0 -8.3931 1.6890 1.5519 H 0 0 0 0 0 0 -7.5052 2.0546 -0.7444 H 0 0 0 0 0 0 -5.0846 2.4007 -1.1030 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 3 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04256180 > 4_R_13_6_3_5 > 4.88833 > 0.000134412 > 1 > 3_R_18_2_4_30 > 4_R_13_6_3_5 > 6_S_7_11_4_27 > 3_R_18_2_4_30 > 4_R_13_6_3_5 > 6_S_7_11_4_27 > ZINC04256180-2534 $$$$ ZINC04266324 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.1585 -7.2953 -0.3612 C 0 0 0 0 0 0 6.0001 -6.5383 0.1195 N 0 0 0 0 0 0 6.1526 -5.0803 0.0708 C 0 0 0 0 0 0 4.9418 -7.1889 0.6635 C 0 0 0 0 0 0 4.9534 -8.4002 0.8811 O 0 0 0 0 0 0 3.7143 -6.3980 1.0315 C 0 0 0 0 0 0 3.1412 -6.5567 2.3103 C 0 0 0 0 0 0 1.9748 -5.8504 2.6636 C 0 0 0 0 0 0 1.3462 -4.9828 1.7436 C 0 0 0 0 0 0 1.9098 -4.8466 0.4557 C 0 0 0 0 0 0 3.0752 -5.5524 0.0975 C 0 0 0 0 0 0 0.1251 -4.2454 2.1139 C 0 0 0 0 0 0 -0.9340 -4.8918 2.7857 C 0 0 0 0 0 0 -2.1028 -4.1874 3.1310 C 0 0 0 0 0 0 -2.2463 -2.8237 2.8205 C 0 0 0 0 0 0 -1.1855 -2.1659 2.1550 C 0 0 0 0 0 0 -0.0131 -2.8759 1.8016 C 0 0 0 0 0 0 -1.3824 -0.7988 1.8756 C 0 0 0 0 0 0 -2.5178 -0.1749 2.2164 N 0 0 0 0 0 0 -3.4461 -0.8918 2.8351 C 0 0 0 0 0 0 -3.3699 -2.1758 3.1557 N 0 0 0 0 0 0 -0.4246 -0.0662 1.2655 N 0 0 0 0 0 0 -0.2865 1.2225 0.8989 C 0 0 0 0 0 0 -1.3412 1.9356 0.2868 C 0 0 0 0 0 0 -1.1596 3.2755 -0.1065 C 0 0 0 0 0 0 0.0787 3.9087 0.1032 C 0 0 0 0 0 0 1.1360 3.2018 0.7047 C 0 0 0 0 0 0 0.9557 1.8614 1.0987 C 0 0 0 0 0 0 0.2549 5.1956 -0.2757 F 0 0 0 0 0 0 6.8474 -8.1803 -0.9195 H 0 0 0 0 0 0 7.7889 -6.7038 -1.0256 H 0 0 0 0 0 0 7.7664 -7.6278 0.4812 H 0 0 0 0 0 0 5.6648 -4.5875 0.9133 H 0 0 0 0 0 0 7.2029 -4.7893 0.1109 H 0 0 0 0 0 0 5.7325 -4.6829 -0.8532 H 0 0 0 0 0 0 3.6010 -7.2257 3.0246 H 0 0 0 0 0 0 1.5637 -5.9780 3.6546 H 0 0 0 0 0 0 1.4334 -4.2105 -0.2762 H 0 0 0 0 0 0 3.4697 -5.4514 -0.9032 H 0 0 0 0 0 0 -0.8561 -5.9420 3.0275 H 0 0 0 0 0 0 -2.9120 -4.6894 3.6381 H 0 0 0 0 0 0 0.7955 -2.3814 1.2876 H 0 0 0 0 0 0 -4.3556 -0.3765 3.1064 H 0 0 0 0 0 0 0.4470 -0.5646 1.2570 H 0 0 0 0 0 0 -2.2969 1.4606 0.1186 H 0 0 0 0 0 0 -1.9695 3.8191 -0.5689 H 0 0 0 0 0 0 2.0841 3.6929 0.8633 H 0 0 0 0 0 0 1.7782 1.3377 1.5628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 21 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04266324 > -75.6015 > 4.76791e-05 > 1 > ZINC04266324-2535 $$$$ ZINC04266561 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 5.5735 -7.1742 -3.7370 C 0 0 0 0 0 0 5.8607 -6.4848 -2.3979 C 0 0 2 0 0 0 6.7595 -6.9372 -1.9761 H 0 0 0 0 0 0 4.6914 -6.6828 -1.4127 C 0 0 0 0 0 0 4.9779 -6.2302 0.0325 C 0 0 0 0 0 0 5.0926 -4.7725 0.1486 N 0 0 0 0 0 0 6.3940 -4.2204 0.0301 C 0 0 0 0 0 0 7.0630 -3.7473 1.1810 C 0 0 0 0 0 0 8.3477 -3.1817 1.0684 C 0 0 0 0 0 0 8.9695 -3.0909 -0.1918 C 0 0 0 0 0 0 8.3100 -3.5721 -1.3394 C 0 0 0 0 0 0 7.0282 -4.1444 -1.2313 C 0 0 0 0 0 0 6.2295 -4.7302 -2.6930 S 0 0 0 0 0 0 3.9875 -3.9942 0.2716 C 0 0 0 0 0 0 2.8603 -4.4773 0.4002 O 0 0 0 0 0 0 4.1523 -2.4665 0.2447 C 0 0 0 0 0 0 2.5923 -1.5260 0.2036 S 0 0 0 0 0 0 3.2734 0.0964 0.2038 C 0 0 0 0 0 0 4.5686 0.4496 0.3202 N 0 0 0 0 0 0 4.6414 1.8729 0.2714 N 0 0 0 0 0 0 3.4077 2.2840 0.1312 C 0 0 0 0 0 0 2.5929 1.2251 0.0917 N 0 0 0 0 0 0 1.3094 1.6091 -0.0518 C 0 0 0 0 0 0 0.1106 0.9091 -0.1442 C 0 0 0 0 0 0 -1.0504 1.6981 -0.2917 C 0 0 0 0 0 0 -0.9850 3.1088 -0.3410 C 0 0 0 0 0 0 0.2430 3.8003 -0.2454 C 0 0 0 0 0 0 1.3831 3.0166 -0.1002 C 0 0 0 0 0 0 2.6913 3.4148 0.0149 N 0 0 0 0 0 0 2.9952 4.3754 0.0065 H 0 0 0 0 0 0 6.4106 -7.0549 -4.4254 H 0 0 0 0 0 0 5.4064 -8.2435 -3.6055 H 0 0 0 0 0 0 4.6886 -6.7535 -4.2159 H 0 0 0 0 0 0 3.7966 -6.1851 -1.7902 H 0 0 0 0 0 0 4.4427 -7.7442 -1.3810 H 0 0 0 0 0 0 5.8949 -6.6988 0.3924 H 0 0 0 0 0 0 4.1902 -6.5964 0.6937 H 0 0 0 0 0 0 6.5925 -3.8109 2.1519 H 0 0 0 0 0 0 8.8553 -2.8126 1.9485 H 0 0 0 0 0 0 9.9527 -2.6514 -0.2798 H 0 0 0 0 0 0 8.7877 -3.5017 -2.3058 H 0 0 0 0 0 0 4.7373 -2.1859 -0.6320 H 0 0 0 0 0 0 4.7142 -2.1622 1.1274 H 0 0 0 0 0 0 0.0597 -0.1695 -0.1068 H 0 0 0 0 0 0 -2.0114 1.2098 -0.3688 H 0 0 0 0 0 0 -1.8990 3.6741 -0.4551 H 0 0 0 0 0 0 0.2816 4.8791 -0.2844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 29 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 M END > ZINC04266561 > 2_R_13_4_1_3 > 37.0027 > 0.000114285 > 1 > 2_R_13_4_1_3 > 2_R_13_4_1_3 > ZINC04266561-2536 $$$$ ZINC04268868 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 8.5317 0.4902 0.2063 C 0 0 0 0 0 0 7.1797 0.8585 -0.0232 O 0 0 0 0 0 0 6.2108 -0.1131 0.1017 C 0 0 0 0 0 0 6.4743 -1.4621 0.4435 C 0 0 0 0 0 0 5.4179 -2.3861 0.5480 C 0 0 0 0 0 0 4.0928 -1.9746 0.3135 C 0 0 0 0 0 0 3.8086 -0.6342 -0.0284 C 0 0 0 0 0 0 4.8788 0.2845 -0.1304 C 0 0 0 0 0 0 2.4220 -0.2237 -0.2689 C 0 0 0 0 0 0 1.3546 -1.0273 -0.1893 N 0 0 0 0 0 0 0.1507 -0.3761 -0.4697 C 0 0 0 0 0 0 0.3149 0.9536 -0.7658 C 0 0 0 0 0 0 1.9884 1.4322 -0.7050 S 0 0 0 0 0 0 -1.1383 -1.1384 -0.4308 C 0 0 0 0 0 0 -1.9419 -1.0416 -2.0567 S 0 0 0 0 0 0 -3.3495 -2.0403 -1.7080 C 0 0 0 0 0 0 -3.7450 -2.5243 -0.5147 N 0 0 0 0 0 0 -4.9427 -3.2706 -0.7187 N 0 0 0 0 0 0 -5.1933 -3.1918 -1.9999 C 0 0 0 0 0 0 -4.2439 -2.4580 -2.5891 N 0 0 0 0 0 0 -4.4681 -2.3536 -3.9139 C 0 0 0 0 0 0 -3.7900 -1.7148 -4.9473 C 0 0 0 0 0 0 -4.3631 -1.8467 -6.2305 C 0 0 0 0 0 0 -5.5506 -2.5837 -6.4385 C 0 0 0 0 0 0 -6.2236 -3.2252 -5.3751 C 0 0 0 0 0 0 -5.6534 -3.0914 -4.1134 C 0 0 0 0 0 0 -6.0865 -3.6023 -2.9158 N 0 0 0 0 0 0 -6.9142 -4.1661 -2.8049 H 0 0 0 0 0 0 9.1701 1.3631 0.0706 H 0 0 0 0 0 0 8.6792 0.1296 1.2252 H 0 0 0 0 0 0 8.8624 -0.2727 -0.4997 H 0 0 0 0 0 0 7.4771 -1.8140 0.6305 H 0 0 0 0 0 0 5.6231 -3.4140 0.8090 H 0 0 0 0 0 0 3.2900 -2.6936 0.3968 H 0 0 0 0 0 0 4.6965 1.3160 -0.3897 H 0 0 0 0 0 0 -0.4471 1.6725 -1.0254 H 0 0 0 0 0 0 -0.9668 -2.1853 -0.1764 H 0 0 0 0 0 0 -1.8026 -0.7281 0.3303 H 0 0 0 0 0 0 -2.8816 -1.1520 -4.7901 H 0 0 0 0 0 0 -3.8806 -1.3726 -7.0734 H 0 0 0 0 0 0 -5.9549 -2.6593 -7.4378 H 0 0 0 0 0 0 -7.1307 -3.7867 -5.5452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC04268868 > 20.3554 > 6.49771e-05 > 1 > ZINC04268868-2537 $$$$ ZINC04274721 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.0540 1.1216 0.0267 C 0 0 0 0 0 0 -0.6972 1.5262 1.1619 O 0 0 0 0 0 0 -2.0016 1.1010 1.2642 C 0 0 0 0 0 0 -2.6528 0.2797 0.3061 C 0 0 0 0 0 0 -3.9968 -0.1134 0.4863 C 0 0 0 0 0 0 -4.7169 0.3037 1.6231 C 0 0 0 0 0 0 -4.0505 1.1268 2.5747 C 0 0 0 0 0 0 -2.7130 1.5235 2.4045 C 0 0 0 0 0 0 -5.0131 1.3516 3.5427 N 0 0 0 0 0 0 -4.9523 1.8870 4.3923 H 0 0 0 0 0 0 -6.1226 0.7056 3.1586 C 0 0 0 0 0 0 -6.0217 0.0468 2.0046 N 0 0 0 0 0 0 -7.5556 0.7770 4.1637 S 0 0 0 0 0 0 -8.6668 -0.2512 3.1487 C 0 0 0 0 0 0 -10.0777 -0.4330 3.7213 C 0 0 0 0 0 0 -10.3923 0.0940 4.7890 O 0 0 0 0 0 0 -10.9578 -1.1822 3.0256 N 0 0 0 0 0 0 -12.3277 -1.4302 3.4632 C 0 0 0 0 0 0 -12.8936 -2.3121 2.3529 C 0 0 0 0 0 0 -11.7198 -2.4258 1.4377 C 0 0 0 0 0 0 -10.6819 -1.7920 1.8447 N 0 0 0 0 0 0 -11.7835 -3.2077 0.1821 C 0 0 0 0 0 0 -12.9770 -3.8725 -0.1800 C 0 0 0 0 0 0 -13.0207 -4.6125 -1.3786 C 0 0 0 0 0 0 -11.8831 -4.6874 -2.2071 C 0 0 0 0 0 0 -10.6954 -4.0228 -1.8416 C 0 0 0 0 0 0 -10.6404 -3.2801 -0.6456 C 0 0 0 0 0 0 0.1491 0.0360 -0.0218 H 0 0 0 0 0 0 1.0592 1.5374 0.0939 H 0 0 0 0 0 0 -0.3931 1.4883 -0.8982 H 0 0 0 0 0 0 -2.1407 -0.0639 -0.5800 H 0 0 0 0 0 0 -4.4889 -0.7372 -0.2429 H 0 0 0 0 0 0 -2.2225 2.1475 3.1350 H 0 0 0 0 0 0 -8.7499 0.1973 2.1585 H 0 0 0 0 0 0 -8.2144 -1.2351 3.0233 H 0 0 0 0 0 0 -12.3363 -1.9361 4.4302 H 0 0 0 0 0 0 -12.8764 -0.4916 3.5581 H 0 0 0 0 0 0 -13.1983 -3.2881 2.7316 H 0 0 0 0 0 0 -13.7405 -1.8381 1.8562 H 0 0 0 0 0 0 -13.8608 -3.8294 0.4384 H 0 0 0 0 0 0 -13.9286 -5.1242 -1.6641 H 0 0 0 0 0 0 -11.9210 -5.2560 -3.1255 H 0 0 0 0 0 0 -9.8247 -4.0820 -2.4787 H 0 0 0 0 0 0 -9.7236 -2.7746 -0.3758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04274721 > -13.5905 > 8.10473e-05 > 1 > ZINC04274721-2538 $$$$ ZINC04274733 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -0.0835 0.9229 0.2040 C 0 0 0 0 0 0 -0.5650 1.5496 1.3840 O 0 0 0 0 0 0 -0.7042 2.9182 1.3835 C 0 0 0 0 0 0 -0.3968 3.7535 0.2770 C 0 0 0 0 0 0 -0.5682 5.1525 0.3585 C 0 0 0 0 0 0 -1.0486 5.7450 1.5427 C 0 0 0 0 0 0 -1.3526 4.8947 2.6436 C 0 0 0 0 0 0 -1.1854 3.5012 2.5723 C 0 0 0 0 0 0 -1.7892 5.7701 3.6225 N 0 0 0 0 0 0 -2.1008 5.5706 4.5586 H 0 0 0 0 0 0 -1.7308 7.0054 3.1056 C 0 0 0 0 0 0 -1.2926 7.0728 1.8496 N 0 0 0 0 0 0 -2.2175 8.3797 4.0752 S 0 0 0 0 0 0 -1.8305 9.7003 2.8871 C 0 0 0 0 0 0 -2.1191 11.0275 3.4941 C 0 0 0 0 0 0 -1.4135 11.6502 4.4370 N 0 0 0 0 0 0 -2.1524 12.7834 4.5915 C 0 0 0 0 0 0 -3.2265 12.9041 3.8202 N 0 0 0 0 0 0 -3.2116 11.7152 3.0759 O 0 0 0 0 0 0 -1.7692 13.8322 5.5662 C 0 0 0 0 0 0 -0.6266 13.6790 6.3878 C 0 0 0 0 0 0 -0.2560 14.6716 7.3168 C 0 0 0 0 0 0 -1.0269 15.8415 7.4405 C 0 0 0 0 0 0 -2.1665 16.0140 6.6342 C 0 0 0 0 0 0 -2.5312 15.0172 5.7074 C 0 0 0 0 0 0 -0.0310 -0.1538 0.3645 H 0 0 0 0 0 0 0.9201 1.2675 -0.0491 H 0 0 0 0 0 0 -0.7508 1.0979 -0.6409 H 0 0 0 0 0 0 -0.0261 3.3432 -0.6503 H 0 0 0 0 0 0 -0.3334 5.7826 -0.4848 H 0 0 0 0 0 0 -1.4200 2.8695 3.4148 H 0 0 0 0 0 0 -0.7773 9.6587 2.6094 H 0 0 0 0 0 0 -2.4236 9.5762 1.9807 H 0 0 0 0 0 0 -0.0253 12.7849 6.3039 H 0 0 0 0 0 0 0.6203 14.5330 7.9336 H 0 0 0 0 0 0 -0.7452 16.6044 8.1522 H 0 0 0 0 0 0 -2.7628 16.9105 6.7251 H 0 0 0 0 0 0 -3.4097 15.1651 5.0956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC04274733 > -24.044 > 7.57392e-05 > 1 > ZINC04274733-2539 $$$$ ZINC04275375 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -7.7694 -10.9074 -0.1270 C 0 0 0 0 0 0 -8.9543 -10.1574 -0.0125 C 0 0 0 0 0 0 -8.8953 -8.7514 0.0461 C 0 0 0 0 0 0 -7.6559 -8.0773 -0.0087 C 0 0 0 0 0 0 -6.4705 -8.8413 -0.1239 C 0 0 0 0 0 0 -6.5277 -10.2478 -0.1826 C 0 0 0 0 0 0 -7.6521 -6.6048 0.0566 C 0 0 0 0 0 0 -6.5687 -5.8031 0.0183 C 0 0 0 0 0 0 -6.7199 -4.3593 0.0930 C 0 0 0 0 0 0 -7.7948 -3.7702 0.1925 O 0 0 0 0 0 0 -5.5284 -3.7475 0.0391 N 0 0 0 0 0 0 -5.2594 -2.3640 0.0820 C 0 0 0 0 0 0 -3.9893 -1.9667 0.0145 N 0 0 0 0 0 0 -3.8437 -0.5718 0.0647 C 0 0 0 0 0 0 -5.0597 0.0647 0.1748 C 0 0 0 0 0 0 -6.4079 -1.0395 0.2174 S 0 0 0 0 0 0 -2.5042 0.0322 -0.0024 C 0 0 0 0 0 0 -2.3552 1.4235 -0.2014 C 0 0 0 0 0 0 -1.0752 2.0085 -0.2553 C 0 0 0 0 0 0 0.0753 1.2130 -0.1078 C 0 0 0 0 0 0 -0.0598 -0.1878 0.0702 C 0 0 0 0 0 0 -1.3430 -0.7630 0.1340 C 0 0 0 0 0 0 1.0428 -1.0026 0.1926 O 0 0 0 0 0 0 2.2636 -0.4070 -0.2321 C 0 0 0 0 0 0 2.3735 1.0099 0.3525 C 0 0 0 0 0 0 1.3121 1.8148 -0.1488 O 0 0 0 0 0 0 -7.8132 -11.9861 -0.1721 H 0 0 0 0 0 0 -9.9100 -10.6594 0.0305 H 0 0 0 0 0 0 -9.8143 -8.1899 0.1340 H 0 0 0 0 0 0 -5.5025 -8.3684 -0.1691 H 0 0 0 0 0 0 -5.6166 -10.8215 -0.2705 H 0 0 0 0 0 0 -8.6278 -6.1440 0.1438 H 0 0 0 0 0 0 -5.5828 -6.2306 -0.0681 H 0 0 0 0 0 0 -4.7146 -4.3312 -0.0425 H 0 0 0 0 0 0 -5.2505 1.1238 0.2395 H 0 0 0 0 0 0 -3.2215 2.0564 -0.3175 H 0 0 0 0 0 0 -0.9724 3.0734 -0.4029 H 0 0 0 0 0 0 -1.4280 -1.8289 0.2836 H 0 0 0 0 0 0 3.0949 -1.0245 0.1081 H 0 0 0 0 0 0 2.3042 -0.3813 -1.3221 H 0 0 0 0 0 0 2.3361 0.9837 1.4425 H 0 0 0 0 0 0 3.3239 1.4643 0.0723 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04275375 > -10.0152 > 8.31466e-05 > 1 > ZINC04275375-2540 $$$$ ZINC04275417 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 9.1576 -0.5618 -0.0691 C 0 0 0 0 0 0 8.1928 -1.3801 0.5466 C 0 0 0 0 0 0 6.8376 -0.9956 0.5444 C 0 0 0 0 0 0 6.4246 0.2088 -0.0695 C 0 0 0 0 0 0 7.4062 1.0201 -0.6830 C 0 0 0 0 0 0 8.7626 0.6400 -0.6848 C 0 0 0 0 0 0 5.0046 0.6094 -0.0699 C 0 0 0 0 0 0 4.6286 1.9486 0.1711 C 0 0 0 0 0 0 3.2733 2.3325 0.1709 C 0 0 0 0 0 0 2.2544 1.3848 -0.0728 C 0 0 0 0 0 0 2.6278 0.0446 -0.3140 C 0 0 0 0 0 0 3.9843 -0.3359 -0.3121 C 0 0 0 0 0 0 0.8360 1.7779 -0.0702 C 0 0 0 0 0 0 -0.2731 0.9625 -0.1061 C 0 0 0 0 0 0 -1.7743 1.8483 -0.0910 S 0 0 0 0 0 0 -0.8356 3.3340 -0.0365 C 0 0 0 0 0 0 0.4819 3.1357 -0.0282 N 0 0 0 0 0 0 -1.3076 4.6609 0.0040 N 0 0 0 0 0 0 -2.5797 5.0944 -0.0014 C 0 0 0 0 0 0 -3.5451 4.3381 -0.0841 O 0 0 0 0 0 0 -2.7092 6.5518 0.0776 C 0 0 0 0 0 0 -1.6987 7.3520 0.5082 C 0 0 0 0 0 0 -1.7800 8.7219 0.5713 O 0 0 0 0 0 0 -2.9257 9.2813 -0.0623 C 0 0 0 0 0 0 -4.1635 8.4160 0.2132 C 0 0 0 0 0 0 -3.9381 7.0859 -0.2392 O 0 0 0 0 0 0 10.1976 -0.8550 -0.0689 H 0 0 0 0 0 0 8.4914 -2.3026 1.0231 H 0 0 0 0 0 0 6.1103 -1.6300 1.0294 H 0 0 0 0 0 0 7.1174 1.9411 -1.1679 H 0 0 0 0 0 0 9.4992 1.2708 -1.1610 H 0 0 0 0 0 0 5.3855 2.6933 0.3696 H 0 0 0 0 0 0 3.0205 3.3646 0.3639 H 0 0 0 0 0 0 1.8780 -0.7057 -0.5110 H 0 0 0 0 0 0 4.2424 -1.3659 -0.5107 H 0 0 0 0 0 0 -0.3035 -0.1145 -0.1367 H 0 0 0 0 0 0 -0.5911 5.3639 0.0267 H 0 0 0 0 0 0 -0.7230 7.0142 0.8256 H 0 0 0 0 0 0 -3.0792 10.2957 0.3061 H 0 0 0 0 0 0 -2.7442 9.3530 -1.1356 H 0 0 0 0 0 0 -4.3911 8.4018 1.2800 H 0 0 0 0 0 0 -5.0365 8.8238 -0.2966 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04275417 > 3.77708 > 7.02715e-05 > 1 > ZINC04275417-2541 $$$$ ZINC04275935 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -3.5615 -0.7414 0.7299 C 0 0 0 0 0 0 -2.4257 0.0186 0.3447 O 0 0 0 0 0 0 -1.2433 -0.6449 0.0877 C 0 0 0 0 0 0 -1.0185 -1.9892 0.4811 C 0 0 0 0 0 0 0.2172 -2.6188 0.2328 C 0 0 0 0 0 0 0.4284 -3.9560 0.6292 C 0 0 0 0 0 0 1.6648 -4.5814 0.3753 C 0 0 0 0 0 0 2.6930 -3.8729 -0.2759 C 0 0 0 0 0 0 2.4872 -2.5372 -0.6726 C 0 0 0 0 0 0 1.2515 -1.9070 -0.4176 C 0 0 0 0 0 0 1.0384 -0.5724 -0.8096 C 0 0 0 0 0 0 -0.1985 0.0648 -0.5598 C 0 0 0 0 0 0 -0.3867 1.4848 -1.0121 C 0 0 0 0 0 0 -1.3095 1.7936 -1.7620 O 0 0 0 0 0 0 0.5364 2.3239 -0.5215 N 0 0 0 0 0 0 0.6748 3.7089 -0.7420 C 0 0 0 0 0 0 -0.0420 4.4762 -1.5654 N 0 0 0 0 0 0 0.4818 5.7436 -1.4399 N 0 0 0 0 0 0 1.4719 5.6519 -0.5468 C 0 0 0 0 0 0 1.6561 4.3819 -0.0888 O 0 0 0 0 0 0 2.3830 6.6878 -0.0692 C 0 0 0 0 0 0 3.7682 6.4084 -0.0460 C 0 0 0 0 0 0 4.6885 7.3751 0.4038 C 0 0 0 0 0 0 4.2276 8.6303 0.8416 C 0 0 0 0 0 0 2.8484 8.9125 0.8344 C 0 0 0 0 0 0 1.9221 7.9488 0.3863 C 0 0 0 0 0 0 0.2409 8.3458 0.4480 Cl 0 0 0 0 0 0 -4.4369 -0.0922 0.7474 H 0 0 0 0 0 0 -3.7637 -1.5473 0.0230 H 0 0 0 0 0 0 -3.4409 -1.1573 1.7307 H 0 0 0 0 0 0 -1.7846 -2.5559 0.9867 H 0 0 0 0 0 0 -0.3552 -4.5090 1.1264 H 0 0 0 0 0 0 1.8230 -5.6065 0.6781 H 0 0 0 0 0 0 3.6397 -4.3551 -0.4729 H 0 0 0 0 0 0 3.2812 -2.0033 -1.1740 H 0 0 0 0 0 0 1.8236 -0.0391 -1.3257 H 0 0 0 0 0 0 1.1970 1.9142 0.1141 H 0 0 0 0 0 0 4.1273 5.4474 -0.3852 H 0 0 0 0 0 0 5.7469 7.1548 0.4113 H 0 0 0 0 0 0 4.9297 9.3758 1.1872 H 0 0 0 0 0 0 2.4937 9.8727 1.1801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC04275935 > 20.5449 > 0.000123945 > 1 > ZINC04275935-2542 $$$$ ZINC04276834 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.7716 13.1836 1.6998 C 0 0 0 0 0 0 2.8895 12.7389 0.5465 C 0 0 0 0 0 0 3.4042 12.7804 -0.7664 C 0 0 0 0 0 0 2.6125 12.3703 -1.8543 C 0 0 0 0 0 0 1.3012 11.9131 -1.6341 C 0 0 0 0 0 0 0.7764 11.8600 -0.3266 C 0 0 0 0 0 0 1.5658 12.2840 0.7706 C 0 0 0 0 0 0 0.9978 12.2330 2.1809 C 0 0 0 0 0 0 -0.5143 11.4268 -0.1395 O 0 0 0 0 0 0 -0.7995 10.0806 -0.1813 C 0 0 0 0 0 0 -2.0811 9.6667 -0.5771 C 0 0 0 0 0 0 -2.3737 8.2934 -0.6145 C 0 0 0 0 0 0 -1.3619 7.3738 -0.2519 C 0 0 0 0 0 0 -0.1165 7.8964 0.1441 C 0 0 0 0 0 0 0.1658 9.2088 0.1827 N 0 0 0 0 0 0 -1.5262 5.9613 -0.2335 N 0 0 0 0 0 0 -2.4841 5.2228 -0.8190 C 0 0 0 0 0 0 -3.3981 5.6788 -1.4986 O 0 0 0 0 0 0 -2.3483 3.7458 -0.6120 C 0 0 0 0 0 0 -1.1556 3.0914 -0.9799 C 0 0 0 0 0 0 -1.0502 1.7016 -0.8045 C 0 0 0 0 0 0 -2.1525 1.0109 -0.2785 C 0 0 0 0 0 0 -3.2979 1.6210 0.0704 N 0 0 0 0 0 0 -3.4081 2.9564 -0.1001 C 0 0 0 0 0 0 -4.9015 3.6647 0.4107 Cl 0 0 0 0 0 0 3.3736 14.0906 2.1551 H 0 0 0 0 0 0 3.8276 12.4064 2.4622 H 0 0 0 0 0 0 4.7879 13.3942 1.3659 H 0 0 0 0 0 0 4.4113 13.1273 -0.9476 H 0 0 0 0 0 0 3.0110 12.4053 -2.8574 H 0 0 0 0 0 0 0.6942 11.5982 -2.4698 H 0 0 0 0 0 0 1.4758 11.4324 2.7451 H 0 0 0 0 0 0 1.1662 13.1754 2.7010 H 0 0 0 0 0 0 -0.0758 12.0484 2.1870 H 0 0 0 0 0 0 -2.8294 10.3963 -0.8474 H 0 0 0 0 0 0 -3.3658 7.9854 -0.9054 H 0 0 0 0 0 0 0.6856 7.2364 0.4410 H 0 0 0 0 0 0 -0.8168 5.4477 0.2649 H 0 0 0 0 0 0 -0.3282 3.6451 -1.4000 H 0 0 0 0 0 0 -0.1501 1.1700 -1.0778 H 0 0 0 0 0 0 -2.1121 -0.0583 -0.1316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M END > ZINC04276834 > -54.1182 > 0.000111834 > 1 > ZINC04276834-2543 $$$$ ZINC04278474 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 3.9786 14.4958 0.1402 C 0 0 0 0 0 0 2.9379 14.3464 1.0777 C 0 0 0 0 0 0 2.3815 13.0754 1.3227 C 0 0 0 0 0 0 2.8607 11.9433 0.6326 C 0 0 0 0 0 0 3.9092 12.0986 -0.3108 C 0 0 0 0 0 0 4.4654 13.3718 -0.5551 C 0 0 0 0 0 0 4.4011 10.8758 -1.0321 C 0 0 0 0 0 0 5.3045 10.9202 -1.8648 O 0 0 0 0 0 0 3.7843 9.7339 -0.7027 N 0 0 0 0 0 0 4.0802 8.8861 -1.1602 H 0 0 0 0 0 0 2.7568 9.6672 0.2401 C 0 0 0 0 0 0 2.2886 10.6857 0.8951 N 0 0 0 0 0 0 2.2183 8.2605 0.4389 C 0 0 0 0 0 0 2.9909 6.9311 -0.5531 S 0 0 0 0 0 0 2.1025 5.5279 0.0632 C 0 0 0 0 0 0 1.0745 5.6744 0.9001 N 0 0 0 0 0 0 0.6353 4.4124 1.1836 N 0 0 0 0 0 0 1.4363 3.5858 0.5073 C 0 0 0 0 0 0 2.3650 4.2274 -0.2474 N 0 0 0 0 0 0 3.3393 3.5565 -1.1312 C 0 0 0 0 0 0 4.7341 4.1333 -1.1900 C 0 0 0 0 0 0 3.7966 4.2750 -2.3797 C 0 0 0 0 0 0 1.2555 2.1395 0.5972 C 0 0 0 0 0 0 0.0186 1.5712 0.2228 C 0 0 0 0 0 0 -0.1806 0.1790 0.3094 C 0 0 0 0 0 0 0.8564 -0.6513 0.7769 C 0 0 0 0 0 0 2.0892 -0.0881 1.1606 C 0 0 0 0 0 0 2.2897 1.3034 1.0753 C 0 0 0 0 0 0 3.4825 1.8267 1.4478 F 0 0 0 0 0 0 4.4037 15.4716 -0.0459 H 0 0 0 0 0 0 2.5645 15.2084 1.6111 H 0 0 0 0 0 0 1.5835 12.9710 2.0438 H 0 0 0 0 0 0 5.2641 13.4838 -1.2751 H 0 0 0 0 0 0 1.1487 8.2766 0.2254 H 0 0 0 0 0 0 2.3211 8.0079 1.4952 H 0 0 0 0 0 0 3.2021 2.4798 -1.1899 H 0 0 0 0 0 0 4.9673 5.0145 -0.5987 H 0 0 0 0 0 0 5.5560 3.4266 -1.2869 H 0 0 0 0 0 0 4.0148 3.6601 -3.2508 H 0 0 0 0 0 0 3.3841 5.2504 -2.6175 H 0 0 0 0 0 0 -0.7802 2.2106 -0.1260 H 0 0 0 0 0 0 -1.1306 -0.2500 0.0225 H 0 0 0 0 0 0 0.7050 -1.7191 0.8472 H 0 0 0 0 0 0 2.8851 -0.7208 1.5253 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC04278474 > 11.1208 > 0.000120074 > 1 > ZINC04278474-2544 $$$$ ZINC04278474 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 4.8676 13.8010 0.0880 C 0 0 0 0 0 0 5.7609 12.7284 -0.1088 C 0 0 0 0 0 0 5.2695 11.4200 -0.2862 C 0 0 0 0 0 0 3.8788 11.1937 -0.2654 C 0 0 0 0 0 0 2.9750 12.2633 -0.0681 C 0 0 0 0 0 0 3.4768 13.5712 0.1088 C 0 0 0 0 0 0 1.4853 11.9637 -0.0523 C 0 0 0 0 0 0 0.6959 12.8919 0.1191 O 0 0 0 0 0 0 1.0687 10.6375 -0.2336 N 0 0 0 0 0 0 3.9843 9.1951 -0.5512 H 0 0 0 0 0 0 1.9838 9.7321 -0.4069 C 0 0 0 0 0 0 3.3493 9.9723 -0.4280 N 0 0 0 0 0 0 1.5987 8.2782 -0.6115 C 0 0 0 0 0 0 2.9643 7.0692 -0.4951 S 0 0 0 0 0 0 2.0348 5.5649 -0.5881 C 0 0 0 0 0 0 0.8185 5.5400 -1.1346 N 0 0 0 0 0 0 0.3881 4.2468 -1.0379 N 0 0 0 0 0 0 1.3712 3.5785 -0.4309 C 0 0 0 0 0 0 2.4561 4.3453 -0.1503 N 0 0 0 0 0 0 3.7009 3.8480 0.4687 C 0 0 0 0 0 0 4.3831 4.7476 1.4721 C 0 0 0 0 0 0 5.0061 4.5165 0.1036 C 0 0 0 0 0 0 1.2345 2.1515 -0.1517 C 0 0 0 0 0 0 1.0030 1.2563 -1.2186 C 0 0 0 0 0 0 0.8589 -0.1234 -0.9722 C 0 0 0 0 0 0 0.9403 -0.6140 0.3454 C 0 0 0 0 0 0 1.1618 0.2761 1.4145 C 0 0 0 0 0 0 1.3054 1.6557 1.1699 C 0 0 0 0 0 0 1.5193 2.4957 2.2110 F 0 0 0 0 0 0 5.2487 14.8031 0.2237 H 0 0 0 0 0 0 6.8255 12.9111 -0.1236 H 0 0 0 0 0 0 5.9639 10.6064 -0.4363 H 0 0 0 0 0 0 2.7990 14.3991 0.2606 H 0 0 0 0 0 0 1.1241 8.1838 -1.5892 H 0 0 0 0 0 0 0.8409 8.0160 0.1286 H 0 0 0 0 0 0 3.7099 2.7718 0.6206 H 0 0 0 0 0 0 3.9470 5.7180 1.6932 H 0 0 0 0 0 0 4.8589 4.2641 2.3232 H 0 0 0 0 0 0 5.8910 3.8839 0.0687 H 0 0 0 0 0 0 5.0081 5.3230 -0.6228 H 0 0 0 0 0 0 0.9297 1.6356 -2.2283 H 0 0 0 0 0 0 0.6800 -0.8034 -1.7935 H 0 0 0 0 0 0 0.8267 -1.6714 0.5374 H 0 0 0 0 0 0 1.2187 -0.0952 2.4272 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC04278474 > 21.7862 > 7.24945e-05 > 1 > ZINC04278474-2545 $$$$ ZINC04278474 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 4.2402 14.1337 0.1882 C 0 0 0 0 0 0 4.0222 13.7590 1.5267 C 0 0 0 0 0 0 3.4505 12.5062 1.8186 C 0 0 0 0 0 0 3.0910 11.6126 0.7927 C 0 0 0 0 0 0 3.3167 11.9975 -0.5508 C 0 0 0 0 0 0 3.8882 13.2554 -0.8548 C 0 0 0 0 0 0 2.9374 11.0608 -1.5309 C 0 0 0 0 0 0 3.1131 11.3197 -2.8574 O 0 0 0 0 0 0 2.3950 9.8830 -1.2051 N 0 0 0 0 0 0 3.5791 12.1236 -2.9963 H 0 0 0 0 0 0 2.2281 9.6254 0.0867 C 0 0 0 0 0 0 2.5451 10.4271 1.0961 N 0 0 0 0 0 0 1.6603 8.2695 0.4405 C 0 0 0 0 0 0 3.0164 7.0664 0.5731 S 0 0 0 0 0 0 2.0587 5.5862 0.5827 C 0 0 0 0 0 0 0.7920 5.5872 1.0035 N 0 0 0 0 0 0 0.3584 4.2958 0.8974 N 0 0 0 0 0 0 1.3999 3.5970 0.4396 C 0 0 0 0 0 0 2.4974 4.3567 0.1919 N 0 0 0 0 0 0 3.7651 3.8471 -0.3680 C 0 0 0 0 0 0 5.0491 4.4292 0.1741 C 0 0 0 0 0 0 4.5910 4.7681 -1.2364 C 0 0 0 0 0 0 1.2875 2.1576 0.2203 C 0 0 0 0 0 0 0.3098 1.6681 -0.6729 C 0 0 0 0 0 0 0.1773 0.2830 -0.8945 C 0 0 0 0 0 0 1.0200 -0.6204 -0.2185 C 0 0 0 0 0 0 1.9910 -0.1375 0.6807 C 0 0 0 0 0 0 2.1243 1.2468 0.9039 C 0 0 0 0 0 0 3.0649 1.6913 1.7715 F 0 0 0 0 0 0 4.6778 15.0981 -0.0359 H 0 0 0 0 0 0 4.2914 14.4307 2.3293 H 0 0 0 0 0 0 3.2781 12.2081 2.8412 H 0 0 0 0 0 0 4.0606 13.5652 -1.8734 H 0 0 0 0 0 0 0.9591 7.9596 -0.3356 H 0 0 0 0 0 0 1.1099 8.3190 1.3807 H 0 0 0 0 0 0 3.7272 2.7955 -0.6402 H 0 0 0 0 0 0 4.9995 5.1996 0.9390 H 0 0 0 0 0 0 5.8952 3.7520 0.2722 H 0 0 0 0 0 0 5.1444 4.3113 -2.0544 H 0 0 0 0 0 0 4.2309 5.7702 -1.4492 H 0 0 0 0 0 0 -0.3429 2.3623 -1.1835 H 0 0 0 0 0 0 -0.5742 -0.0853 -1.5789 H 0 0 0 0 0 0 0.9185 -1.6834 -0.3845 H 0 0 0 0 0 0 2.6356 -0.8270 1.2056 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 M END > ZINC04278474 > -68.4142 > 0.000164795 > 1 > ZINC04278474-2546 $$$$ ZINC04278475 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -3.6534 2.1381 -0.6376 C 0 0 0 0 0 0 -2.7344 1.4036 0.3591 C 0 0 1 0 0 0 -2.6661 0.3681 0.0250 H 0 0 0 0 0 0 -1.3007 1.9276 0.3464 C 0 0 0 0 0 0 -0.5430 1.3713 1.3783 N 0 0 0 0 0 0 -0.9828 0.7375 2.0253 H 0 0 0 0 0 0 0.7461 1.6709 1.5808 C 0 0 0 0 0 0 1.3990 1.1817 2.5005 O 0 0 0 0 0 0 1.3378 2.6478 0.6048 C 0 0 0 0 0 0 2.6871 3.0500 0.6910 C 0 0 0 0 0 0 3.2066 3.9694 -0.2411 C 0 0 0 0 0 0 2.3781 4.4853 -1.2567 C 0 0 0 0 0 0 1.0302 4.0845 -1.3437 C 0 0 0 0 0 0 0.4997 3.1647 -0.4163 C 0 0 0 0 0 0 -0.8479 2.7795 -0.5251 N 0 0 0 0 0 0 -3.4866 1.4116 2.0240 S 0 0 0 0 0 0 -4.7499 0.2052 1.7735 C 0 0 0 0 0 0 -4.4429 -0.9979 1.2898 N 0 0 0 0 0 0 -5.6263 -1.6755 1.1986 N 0 0 0 0 0 0 -6.5670 -0.8315 1.6311 C 0 0 0 0 0 0 -6.0747 0.3653 2.0413 N 0 0 0 0 0 0 -6.8829 1.4620 2.6090 C 0 0 0 0 0 0 -6.5135 2.8712 2.2095 C 0 0 0 0 0 0 -6.2411 2.3805 3.6230 C 0 0 0 0 0 0 -7.9708 -1.2318 1.6535 C 0 0 0 0 0 0 -8.3587 -2.3594 2.4091 C 0 0 0 0 0 0 -9.7071 -2.7672 2.4379 C 0 0 0 0 0 0 -10.6735 -2.0510 1.7054 C 0 0 0 0 0 0 -10.2898 -0.9309 0.9423 C 0 0 0 0 0 0 -8.9423 -0.5223 0.9120 C 0 0 0 0 0 0 -8.5915 0.5576 0.1728 F 0 0 0 0 0 0 -4.6528 1.7036 -0.6552 H 0 0 0 0 0 0 -3.7528 3.1935 -0.3810 H 0 0 0 0 0 0 -3.2629 2.0798 -1.6546 H 0 0 0 0 0 0 3.3207 2.6528 1.4718 H 0 0 0 0 0 0 4.2400 4.2782 -0.1762 H 0 0 0 0 0 0 2.7765 5.1904 -1.9715 H 0 0 0 0 0 0 0.4025 4.4856 -2.1264 H 0 0 0 0 0 0 -7.9285 1.2012 2.7522 H 0 0 0 0 0 0 -5.6709 3.0301 1.5423 H 0 0 0 0 0 0 -7.3312 3.5773 2.0779 H 0 0 0 0 0 0 -6.8826 2.7725 4.4099 H 0 0 0 0 0 0 -5.2160 2.2028 3.9333 H 0 0 0 0 0 0 -7.6142 -2.9143 2.9628 H 0 0 0 0 0 0 -9.9979 -3.6323 3.0175 H 0 0 0 0 0 0 -11.7079 -2.3638 1.7236 H 0 0 0 0 0 0 -11.0270 -0.3825 0.3744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 M END > ZINC04278475 > 2_S_16_4_1_3 > 13.536 > 0.000106517 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04278475-2547 $$$$ ZINC04278475 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -1.5529 0.6190 -2.8954 C 0 0 0 0 0 0 -2.6551 0.3387 -1.8597 C 0 0 1 0 0 0 -2.9063 -0.7222 -1.9276 H 0 0 0 0 0 0 -2.1982 0.6263 -0.4381 C 0 0 0 0 0 0 -2.2948 -0.2764 0.4905 N 0 0 0 0 0 0 -1.7526 2.5770 -1.0198 H 0 0 0 0 0 0 -1.9182 0.0798 1.7915 C 0 0 0 0 0 0 -1.9761 -0.7029 2.7387 O 0 0 0 0 0 0 -1.4499 1.5026 2.0441 C 0 0 0 0 0 0 -1.0876 1.9522 3.3324 C 0 0 0 0 0 0 -0.6697 3.2851 3.5213 C 0 0 0 0 0 0 -0.6131 4.1725 2.4276 C 0 0 0 0 0 0 -0.9730 3.7332 1.1385 C 0 0 0 0 0 0 -1.3884 2.3998 0.9523 C 0 0 0 0 0 0 -1.7553 1.9264 -0.2477 N 0 0 0 0 0 0 -4.1588 1.2659 -2.2815 S 0 0 0 0 0 0 -5.2386 0.4381 -1.1597 C 0 0 0 0 0 0 -5.7414 -0.7703 -1.4071 N 0 0 0 0 0 0 -6.4177 -1.1237 -0.2629 N 0 0 0 0 0 0 -6.2710 -0.0964 0.5798 C 0 0 0 0 0 0 -5.5823 0.9359 0.0468 N 0 0 0 0 0 0 -5.1873 2.1824 0.6927 C 0 0 0 0 0 0 -6.3389 3.0739 1.1049 C 0 0 0 0 0 0 -5.4787 3.4524 -0.0779 C 0 0 0 0 0 0 -6.7493 -0.1403 1.9525 C 0 0 0 0 0 0 -5.8738 -0.5729 2.9709 C 0 0 0 0 0 0 -6.3131 -0.6232 4.3084 C 0 0 0 0 0 0 -7.6313 -0.2437 4.6291 C 0 0 0 0 0 0 -8.5081 0.1845 3.6123 C 0 0 0 0 0 0 -8.0708 0.2360 2.2743 C 0 0 0 0 0 0 -8.9216 0.6649 1.3115 F 0 0 0 0 0 0 -1.8754 0.3095 -3.8899 H 0 0 0 0 0 0 -1.2944 1.6761 -2.9515 H 0 0 0 0 0 0 -0.6447 0.0618 -2.6613 H 0 0 0 0 0 0 -1.1284 1.2793 4.1772 H 0 0 0 0 0 0 -0.3916 3.6267 4.5083 H 0 0 0 0 0 0 -0.2916 5.1928 2.5794 H 0 0 0 0 0 0 -0.9256 4.4243 0.3095 H 0 0 0 0 0 0 -4.3124 2.0871 1.3314 H 0 0 0 0 0 0 -7.3565 2.7538 0.8879 H 0 0 0 0 0 0 -6.2210 3.6550 2.0174 H 0 0 0 0 0 0 -4.7878 4.2834 0.0496 H 0 0 0 0 0 0 -5.9342 3.3754 -1.0637 H 0 0 0 0 0 0 -4.8656 -0.8722 2.7199 H 0 0 0 0 0 0 -5.6401 -0.9581 5.0853 H 0 0 0 0 0 0 -7.9720 -0.2844 5.6538 H 0 0 0 0 0 0 -9.5199 0.4749 3.8537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 M END > ZINC04278475 > 2_S_16_4_1_3 > 10.682 > 0.000154413 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04278475-2548 $$$$ ZINC04278475 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -3.2267 0.8924 -0.8449 C 0 0 0 0 0 0 -2.4482 0.6931 0.4652 C 0 0 1 0 0 0 -2.2723 -0.3741 0.6089 H 0 0 0 0 0 0 -1.0872 1.3701 0.3875 C 0 0 0 0 0 0 -0.0533 0.5897 0.0991 N 0 0 0 0 0 0 3.0207 0.8223 -0.2514 H 0 0 0 0 0 0 1.1451 1.1696 -0.0194 C 0 0 0 0 0 0 2.2049 0.3582 -0.2941 O 0 0 0 0 0 0 1.3133 2.5585 0.1328 C 0 0 0 0 0 0 2.5627 3.2109 0.0102 C 0 0 0 0 0 0 2.6410 4.6073 0.1749 C 0 0 0 0 0 0 1.4789 5.3481 0.4584 C 0 0 0 0 0 0 0.2402 4.6897 0.5749 C 0 0 0 0 0 0 0.1387 3.2952 0.4157 C 0 0 0 0 0 0 -1.0512 2.6925 0.5270 N 0 0 0 0 0 0 -3.3718 1.3048 1.9181 S 0 0 0 0 0 0 -4.7093 0.1606 1.9014 C 0 0 0 0 0 0 -4.4878 -1.1483 1.7743 N 0 0 0 0 0 0 -5.7201 -1.7396 1.7800 N 0 0 0 0 0 0 -6.6024 -0.7454 1.9054 C 0 0 0 0 0 0 -6.0285 0.4794 2.0180 N 0 0 0 0 0 0 -6.7676 1.7427 2.2101 C 0 0 0 0 0 0 -6.2603 2.9575 1.4689 C 0 0 0 0 0 0 -6.1046 2.8622 2.9790 C 0 0 0 0 0 0 -8.0351 -1.0248 1.9342 C 0 0 0 0 0 0 -8.5555 -1.8723 2.9361 C 0 0 0 0 0 0 -9.9337 -2.1621 2.9782 C 0 0 0 0 0 0 -10.7977 -1.6088 2.0134 C 0 0 0 0 0 0 -10.2817 -0.7701 1.0060 C 0 0 0 0 0 0 -8.9042 -0.4800 0.9621 C 0 0 0 0 0 0 -8.4267 0.3291 -0.0140 F 0 0 0 0 0 0 -4.1807 0.3670 -0.8343 H 0 0 0 0 0 0 -3.4207 1.9501 -1.0235 H 0 0 0 0 0 0 -2.6510 0.5133 -1.6894 H 0 0 0 0 0 0 3.4649 2.6634 -0.2124 H 0 0 0 0 0 0 3.5931 5.1140 0.0827 H 0 0 0 0 0 0 1.5358 6.4198 0.5853 H 0 0 0 0 0 0 -0.6583 5.2461 0.7918 H 0 0 0 0 0 0 -7.8375 1.6031 2.3416 H 0 0 0 0 0 0 -5.3727 2.8679 0.8480 H 0 0 0 0 0 0 -7.0071 3.6520 1.0893 H 0 0 0 0 0 0 -6.7510 3.4995 3.5792 H 0 0 0 0 0 0 -5.1155 2.7111 3.4003 H 0 0 0 0 0 0 -7.8892 -2.3042 3.6696 H 0 0 0 0 0 0 -10.3258 -2.8129 3.7473 H 0 0 0 0 0 0 -11.8547 -1.8320 2.0417 H 0 0 0 0 0 0 -10.9399 -0.3485 0.2606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 M END > ZINC04278475 > 2_S_16_4_1_3 > -73.0071 > 7.18385e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04278475-2549 $$$$ ZINC04281599 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.1820 2.1044 2.2573 C 0 0 0 0 0 0 -0.0643 0.9288 1.5037 O 0 0 0 0 0 0 -1.1992 0.2570 1.7173 C 0 0 0 0 0 0 -2.0731 0.5607 2.5274 O 0 0 0 0 0 0 -1.1641 -0.7846 0.8799 N 0 0 0 0 0 0 -2.0864 -1.7464 0.7136 C 0 0 0 0 0 0 -3.1744 -1.8003 1.2881 O 0 0 0 0 0 0 -1.7111 -2.7477 -0.3372 C 0 0 0 0 0 0 -0.3584 -3.1521 -0.5875 C 0 0 0 0 0 0 -0.2431 -4.0714 -1.5934 C 0 0 0 0 0 0 -1.7953 -4.4864 -2.2487 S 0 0 0 0 0 0 -2.6260 -3.3987 -1.1469 C 0 0 0 0 0 0 -3.9811 -3.2807 -1.1031 N 0 0 0 0 0 0 -4.8699 -3.4551 -2.0968 C 0 0 0 0 0 0 -4.5620 -3.6641 -3.2690 O 0 0 0 0 0 0 -6.3517 -3.3089 -1.7336 C 0 0 0 0 0 0 -6.7454 -4.2050 -0.5601 C 0 0 0 0 0 0 -7.1495 -5.5265 -0.8532 C 0 0 0 0 0 0 -7.5285 -6.4090 0.1728 C 0 0 0 0 0 0 -7.5072 -5.9787 1.5100 C 0 0 0 0 0 0 -7.1056 -4.6655 1.8242 C 0 0 0 0 0 0 -6.7230 -3.7642 0.7931 C 0 0 0 0 0 0 -6.3217 -2.4549 1.1558 C 0 0 0 0 0 0 -6.2931 -2.0578 2.5060 C 0 0 0 0 0 0 -6.6752 -2.9572 3.5161 C 0 0 0 0 0 0 -7.0835 -4.2587 3.1745 C 0 0 0 0 0 0 -0.5956 2.8488 2.0803 H 0 0 0 0 0 0 0.2122 1.8820 3.3248 H 0 0 0 0 0 0 1.1404 2.5372 1.9713 H 0 0 0 0 0 0 -0.3528 -0.8425 0.2918 H 0 0 0 0 0 0 0.4789 -2.7646 -0.0253 H 0 0 0 0 0 0 0.6464 -4.5420 -1.9884 H 0 0 0 0 0 0 -4.3717 -3.0268 -0.2030 H 0 0 0 0 0 0 -6.5932 -2.2630 -1.5550 H 0 0 0 0 0 0 -6.9465 -3.5910 -2.6033 H 0 0 0 0 0 0 -7.1661 -5.8731 -1.8771 H 0 0 0 0 0 0 -7.8338 -7.4173 -0.0663 H 0 0 0 0 0 0 -7.7976 -6.6632 2.2935 H 0 0 0 0 0 0 -6.0105 -1.7273 0.4239 H 0 0 0 0 0 0 -5.9639 -1.0615 2.7653 H 0 0 0 0 0 0 -6.6491 -2.6503 4.5516 H 0 0 0 0 0 0 -7.3731 -4.9458 3.9559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04281599 > -7.39187 > 0.000111857 > 1 > ZINC04281599-2550 $$$$ ZINC04281708 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -11.4854 9.4752 -0.1527 C 0 0 0 0 0 0 -10.7522 8.2429 -0.6907 C 0 0 0 0 0 0 -9.3531 8.4295 -0.5486 O 0 0 0 0 0 0 -8.5276 7.4595 -0.9590 C 0 0 0 0 0 0 -8.8663 6.3925 -1.4673 O 0 0 0 0 0 0 -7.2936 7.9049 -0.7017 N 0 0 0 0 0 0 -6.1237 7.2847 -0.9251 C 0 0 0 0 0 0 -5.9900 6.1405 -1.3648 O 0 0 0 0 0 0 -4.9343 8.0904 -0.4921 C 0 0 0 0 0 0 -4.8983 9.5235 -0.5260 C 0 0 0 0 0 0 -3.7151 10.0477 -0.0840 C 0 0 0 0 0 0 -2.5997 8.7968 0.3648 S 0 0 0 0 0 0 -3.7463 7.5318 -0.0513 C 0 0 0 0 0 0 -3.4650 6.2022 0.0277 N 0 0 0 0 0 0 -2.5007 5.5675 0.7148 C 0 0 0 0 0 0 -1.6888 6.1159 1.4587 O 0 0 0 0 0 0 -2.4978 4.0745 0.5154 C 0 0 0 0 0 0 -3.7262 3.3829 0.6479 C 0 0 0 0 0 0 -3.7950 1.9883 0.4896 C 0 0 0 0 0 0 -2.6304 1.2603 0.1995 C 0 0 0 0 0 0 -1.3952 1.9237 0.0652 C 0 0 0 0 0 0 -1.3115 3.3360 0.2215 C 0 0 0 0 0 0 -0.0422 3.9504 0.0584 C 0 0 0 0 0 0 1.1028 3.1866 -0.2370 C 0 0 0 0 0 0 1.0039 1.7923 -0.3804 C 0 0 0 0 0 0 -0.2443 1.1634 -0.2305 C 0 0 0 0 0 0 -11.1983 10.3734 -0.6997 H 0 0 0 0 0 0 -12.5646 9.3558 -0.2505 H 0 0 0 0 0 0 -11.2620 9.6358 0.9022 H 0 0 0 0 0 0 -10.9998 8.0861 -1.7418 H 0 0 0 0 0 0 -11.0638 7.3510 -0.1448 H 0 0 0 0 0 0 -7.2419 8.8120 -0.2752 H 0 0 0 0 0 0 -5.7292 10.1201 -0.8737 H 0 0 0 0 0 0 -3.4173 11.0838 -0.0007 H 0 0 0 0 0 0 -4.0787 5.5925 -0.4984 H 0 0 0 0 0 0 -4.6328 3.9214 0.8863 H 0 0 0 0 0 0 -4.7407 1.4765 0.5951 H 0 0 0 0 0 0 -2.6902 0.1883 0.0803 H 0 0 0 0 0 0 0.0855 5.0177 0.1566 H 0 0 0 0 0 0 2.0593 3.6755 -0.3522 H 0 0 0 0 0 0 1.8829 1.2064 -0.6062 H 0 0 0 0 0 0 -0.3140 0.0916 -0.3453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04281708 > 1.84321 > 0.000138787 > 1 > ZINC04281708-2551 $$$$ ZINC04281763 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -4.7645 1.2861 -0.3699 C 0 0 0 0 0 0 -3.4592 1.8974 -0.1613 N 0 0 0 0 0 0 -2.3027 1.3078 -0.4856 C 0 0 0 0 0 0 -2.2526 0.1737 -0.9630 O 0 0 0 0 0 0 -1.0735 2.0931 -0.1393 C 0 0 0 0 0 0 -1.0362 3.5245 -0.0849 C 0 0 0 0 0 0 0.1918 4.0222 0.2552 C 0 0 0 0 0 0 1.3456 2.7481 0.4971 S 0 0 0 0 0 0 0.1533 1.5125 0.1288 C 0 0 0 0 0 0 0.4268 0.1815 0.0897 N 0 0 0 0 0 0 1.4499 -0.5079 0.6167 C 0 0 0 0 0 0 2.3723 -0.0200 1.2677 O 0 0 0 0 0 0 1.3633 -1.9844 0.3455 C 0 0 0 0 0 0 0.1113 -2.6197 0.4994 C 0 0 0 0 0 0 -0.0043 -3.9986 0.2641 C 0 0 0 0 0 0 1.0527 -4.7461 -0.1006 N 0 0 0 0 0 0 2.2586 -4.1673 -0.2533 C 0 0 0 0 0 0 2.4780 -2.7783 -0.0458 C 0 0 0 0 0 0 3.7783 -2.2460 -0.2497 C 0 0 0 0 0 0 4.8444 -3.0765 -0.6408 C 0 0 0 0 0 0 4.6271 -4.4494 -0.8376 C 0 0 0 0 0 0 3.3401 -4.9808 -0.6446 C 0 0 0 0 0 0 -1.2677 -4.7318 0.4001 C 0 0 0 0 0 0 -1.4845 -6.0830 0.2835 C 0 0 0 0 0 0 -2.8475 -6.4587 0.4765 C 0 0 0 0 0 0 -3.6616 -5.3880 0.7386 C 0 0 0 0 0 0 -2.7644 -3.8927 0.7521 S 0 0 0 0 0 0 -4.9237 1.0662 -1.4269 H 0 0 0 0 0 0 -4.8466 0.3518 0.1880 H 0 0 0 0 0 0 -5.5574 1.9552 -0.0359 H 0 0 0 0 0 0 -3.4176 2.8000 0.2845 H 0 0 0 0 0 0 -1.8993 4.1380 -0.2976 H 0 0 0 0 0 0 0.5001 5.0517 0.3717 H 0 0 0 0 0 0 -0.2653 -0.3932 -0.3754 H 0 0 0 0 0 0 -0.7523 -2.0541 0.8178 H 0 0 0 0 0 0 3.9882 -1.1965 -0.1088 H 0 0 0 0 0 0 5.8308 -2.6568 -0.7870 H 0 0 0 0 0 0 5.4423 -5.0924 -1.1370 H 0 0 0 0 0 0 3.1628 -6.0335 -0.7977 H 0 0 0 0 0 0 -0.7073 -6.8017 0.0668 H 0 0 0 0 0 0 -3.1739 -7.4871 0.4157 H 0 0 0 0 0 0 -4.7263 -5.3819 0.9224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 2 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC04281763 > -23.882 > 9.23699e-05 > 1 > ZINC04281763-2552 $$$$ ZINC04282926 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 5.1722 7.3381 0.2042 C 0 0 0 0 0 0 4.9624 6.5958 1.3826 C 0 0 0 0 0 0 4.4645 5.2803 1.3077 C 0 0 0 0 0 0 4.1776 4.7015 0.0535 C 0 0 0 0 0 0 4.3827 5.4500 -1.1246 C 0 0 0 0 0 0 4.8807 6.7656 -1.0492 C 0 0 0 0 0 0 3.6392 3.2860 -0.0268 C 0 0 0 0 0 0 1.8298 3.3127 0.0627 S 0 0 0 0 0 0 1.3321 1.6280 -0.0258 C 0 0 0 0 0 0 2.2535 0.6341 -0.1921 N 0 0 0 0 0 0 1.4060 -0.3828 -0.2033 C 0 0 0 0 0 0 0.1201 -0.0373 -0.0578 N 0 0 0 0 0 0 0.0443 1.3114 0.0474 N 0 0 0 0 0 0 -1.0343 -0.9257 -0.0056 C 0 0 1 0 0 0 -1.7251 -0.5956 -0.7827 H 0 0 0 0 0 0 -0.5960 -2.3568 -0.3494 C 0 0 0 0 0 0 0.7135 -2.6891 -0.4986 C 0 0 0 0 0 0 1.7113 -1.7276 -0.3715 N 0 0 0 0 0 0 1.2073 -4.0861 -0.8494 C 0 0 0 0 0 0 0.1006 -4.9478 -1.4790 C 0 0 0 0 0 0 -1.2235 -4.8325 -0.7071 C 0 0 0 0 0 0 -1.6553 -3.3714 -0.5745 C 0 0 0 0 0 0 -2.8505 -3.0980 -0.6749 O 0 0 0 0 0 0 -1.7124 -0.8482 1.3342 C 0 0 0 0 0 0 -3.0180 -0.5143 1.5906 C 0 0 0 0 0 0 -3.3428 -0.5413 2.9784 C 0 0 0 0 0 0 -2.2790 -0.8962 3.7653 C 0 0 0 0 0 0 -0.8538 -1.2062 2.8143 S 0 0 0 0 0 0 5.5514 8.3480 0.2619 H 0 0 0 0 0 0 5.1794 7.0369 2.3446 H 0 0 0 0 0 0 4.2976 4.7184 2.2154 H 0 0 0 0 0 0 4.1532 5.0190 -2.0884 H 0 0 0 0 0 0 5.0351 7.3370 -1.9530 H 0 0 0 0 0 0 4.0352 2.6828 0.7908 H 0 0 0 0 0 0 3.9512 2.8130 -0.9584 H 0 0 0 0 0 0 2.6845 -1.9659 -0.4926 H 0 0 0 0 0 0 2.0708 -4.0359 -1.5146 H 0 0 0 0 0 0 1.5480 -4.5599 0.0729 H 0 0 0 0 0 0 -0.0598 -4.6342 -2.5120 H 0 0 0 0 0 0 0.4186 -5.9898 -1.5237 H 0 0 0 0 0 0 -2.0099 -5.3945 -1.2114 H 0 0 0 0 0 0 -1.1196 -5.2517 0.2937 H 0 0 0 0 0 0 -3.7459 -0.2581 0.8339 H 0 0 0 0 0 0 -4.3319 -0.3024 3.3424 H 0 0 0 0 0 0 -2.2429 -0.9928 4.8409 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC04282926 > 14_S_12_24_16_15 > 11.5882 > 9.53437e-05 > 1 > 14_S_12_24_16_15 > 14_S_12_24_16_15 > ZINC04282926-2553 $$$$ ZINC04292047 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.2721 0.0857 0.1134 C 0 0 0 0 0 0 -0.1513 1.4930 0.2598 O 0 0 0 0 0 0 1.1053 2.0510 0.1783 C 0 0 0 0 0 0 2.2942 1.3106 -0.0450 C 0 0 0 0 0 0 3.5420 1.9621 -0.1148 C 0 0 0 0 0 0 3.6052 3.3640 0.0397 C 0 0 0 0 0 0 2.4299 4.1129 0.2616 C 0 0 0 0 0 0 1.1892 3.4502 0.3293 C 0 0 0 0 0 0 4.9074 4.0635 -0.0320 C 0 0 0 0 0 0 5.0544 5.3307 0.0872 N 0 0 0 0 0 0 6.3691 5.6605 -0.0357 N 0 0 0 0 0 0 7.2037 4.4616 -0.2070 C 0 0 1 0 0 0 7.7926 4.3729 0.7079 H 0 0 0 0 0 0 6.1811 3.3267 -0.2626 C 0 0 0 0 0 0 8.1581 4.4505 -1.4068 C 0 0 0 0 0 0 7.8223 5.1348 -2.5983 C 0 0 0 0 0 0 8.6927 5.1182 -3.7043 C 0 0 0 0 0 0 9.9039 4.4064 -3.6335 C 0 0 0 0 0 0 10.2391 3.7050 -2.4603 C 0 0 0 0 0 0 9.3682 3.7186 -1.3517 C 0 0 0 0 0 0 9.7017 3.0079 -0.2346 O 0 0 0 0 0 0 6.8563 6.9243 0.0421 C 0 0 0 0 0 0 8.0587 7.1443 0.1927 O 0 0 0 0 0 0 5.9221 8.0819 0.0097 C 0 0 0 0 0 0 6.0794 9.3399 0.5275 C 0 0 0 0 0 0 4.9113 10.0786 0.1883 C 0 0 0 0 0 0 4.1259 9.2243 -0.5309 C 0 0 0 0 0 0 4.7302 8.0120 -0.6594 O 0 0 0 0 0 0 -1.3211 -0.1961 0.2033 H 0 0 0 0 0 0 0.0748 -0.2444 -0.8667 H 0 0 0 0 0 0 0.2792 -0.4449 0.8909 H 0 0 0 0 0 0 2.2758 0.2386 -0.1666 H 0 0 0 0 0 0 4.4286 1.3709 -0.2869 H 0 0 0 0 0 0 2.4662 5.1869 0.3799 H 0 0 0 0 0 0 0.2881 4.0212 0.4993 H 0 0 0 0 0 0 6.3723 2.5822 0.5104 H 0 0 0 0 0 0 6.1672 2.8342 -1.2354 H 0 0 0 0 0 0 6.8932 5.6820 -2.6680 H 0 0 0 0 0 0 8.4303 5.6539 -4.6054 H 0 0 0 0 0 0 10.5737 4.3949 -4.4809 H 0 0 0 0 0 0 11.1673 3.1544 -2.4257 H 0 0 0 0 0 0 10.5837 2.6695 -0.2585 H 0 0 0 0 0 0 6.9427 9.6755 1.0838 H 0 0 0 0 0 0 4.6796 11.1050 0.4328 H 0 0 0 0 0 0 3.1601 9.3108 -1.0077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC04292047 > 12_S_11_15_14_13 > 35.5399 > 8.51866e-05 > 1 > 12_S_11_15_14_13 > 12_S_11_15_14_13 > ZINC04292047-2554 $$$$ ZINC04292049 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -6.1513 5.3156 -3.3335 C 0 0 0 0 0 0 -5.0628 4.5667 -2.5927 C 0 0 0 0 0 0 -5.1044 4.4704 -1.1858 C 0 0 0 0 0 0 -4.0929 3.7775 -0.4923 C 0 0 0 0 0 0 -3.0362 3.1810 -1.2152 C 0 0 0 0 0 0 -2.9863 3.2747 -2.6240 C 0 0 0 0 0 0 -4.0030 3.9702 -3.3080 C 0 0 0 0 0 0 -1.9768 2.4544 -0.4805 C 0 0 0 0 0 0 -1.9345 2.3335 0.7943 N 0 0 0 0 0 0 -0.8481 1.5990 1.1599 N 0 0 0 0 0 0 -0.0548 1.2059 -0.0181 C 0 0 1 0 0 0 -0.1040 0.1166 -0.0592 H 0 0 0 0 0 0 -0.8447 1.7949 -1.1874 C 0 0 0 0 0 0 1.4188 1.6307 -0.0475 C 0 0 0 0 0 0 1.8267 2.8441 0.5536 C 0 0 0 0 0 0 3.1753 3.2454 0.5175 C 0 0 0 0 0 0 4.1291 2.4411 -0.1320 C 0 0 0 0 0 0 3.7317 1.2414 -0.7513 C 0 0 0 0 0 0 2.3811 0.8383 -0.7180 C 0 0 0 0 0 0 2.0161 -0.3149 -1.3517 O 0 0 0 0 0 0 -0.4951 1.3601 2.4487 C 0 0 0 0 0 0 0.5537 0.7915 2.7487 O 0 0 0 0 0 0 -1.3660 1.8444 3.5468 C 0 0 0 0 0 0 -1.0531 2.5895 4.6544 C 0 0 0 0 0 0 -2.1637 2.7945 5.5271 C 0 0 0 0 0 0 -3.3053 2.1744 5.0892 C 0 0 0 0 0 0 -3.0326 1.3104 3.5984 S 0 0 0 0 0 0 -5.8816 6.3670 -3.4359 H 0 0 0 0 0 0 -6.3018 4.9004 -4.3304 H 0 0 0 0 0 0 -7.0996 5.2546 -2.7985 H 0 0 0 0 0 0 -5.9112 4.9274 -0.6310 H 0 0 0 0 0 0 -4.1374 3.7106 0.5858 H 0 0 0 0 0 0 -2.1865 2.8270 -3.1945 H 0 0 0 0 0 0 -3.9650 4.0441 -4.3854 H 0 0 0 0 0 0 -0.2615 2.5254 -1.7489 H 0 0 0 0 0 0 -1.1891 1.0167 -1.8685 H 0 0 0 0 0 0 1.1022 3.4694 1.0545 H 0 0 0 0 0 0 3.4763 4.1686 0.9914 H 0 0 0 0 0 0 5.1649 2.7463 -0.1582 H 0 0 0 0 0 0 4.4740 0.6405 -1.2552 H 0 0 0 0 0 0 2.7542 -0.8276 -1.6433 H 0 0 0 0 0 0 -0.0692 2.9867 4.8566 H 0 0 0 0 0 0 -2.0815 3.3724 6.4366 H 0 0 0 0 0 0 -4.2813 2.1552 5.5524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC04292049 > 11_S_10_14_13_12 > 31.5376 > 0.000101064 > 1 > 11_S_10_14_13_12 > 11_S_10_14_13_12 > ZINC04292049-2555 $$$$ ZINC04292051 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.4001 3.3634 0.1443 C 0 0 0 0 0 0 -1.3285 1.9486 0.0470 O 0 0 0 0 0 0 -0.0842 1.3583 0.0374 C 0 0 0 0 0 0 1.1384 2.0726 0.1190 C 0 0 0 0 0 0 2.3706 1.3887 0.1025 C 0 0 0 0 0 0 2.3842 -0.0196 0.0039 C 0 0 0 0 0 0 1.1751 -0.7426 -0.0781 C 0 0 0 0 0 0 -0.0496 -0.0477 -0.0607 C 0 0 0 0 0 0 3.6696 -0.7527 -0.0147 C 0 0 0 0 0 0 3.7724 -2.0275 -0.0877 N 0 0 0 0 0 0 5.0840 -2.3921 -0.0991 N 0 0 0 0 0 0 5.9616 -1.2132 0.0084 C 0 0 1 0 0 0 6.5238 -1.1751 -0.9261 H 0 0 0 0 0 0 4.9770 -0.0444 0.0578 C 0 0 0 0 0 0 6.9541 -1.1786 1.1775 C 0 0 0 0 0 0 6.6263 -1.7812 2.4143 C 0 0 0 0 0 0 7.5281 -1.7400 3.4942 C 0 0 0 0 0 0 8.7641 -1.0839 3.3511 C 0 0 0 0 0 0 9.0928 -0.4629 2.1317 C 0 0 0 0 0 0 8.1902 -0.5013 1.0492 C 0 0 0 0 0 0 8.5198 0.1343 -0.1136 O 0 0 0 0 0 0 5.5115 -3.6805 -0.1007 C 0 0 0 0 0 0 6.7002 -3.9788 0.0048 O 0 0 0 0 0 0 4.5190 -4.7797 -0.1755 C 0 0 0 0 0 0 4.3695 -5.8858 0.6207 C 0 0 0 0 0 0 3.3307 -6.7600 0.1805 C 0 0 0 0 0 0 2.7204 -6.3247 -0.9674 C 0 0 0 0 0 0 3.4240 -4.8348 -1.5406 S 0 0 0 0 0 0 -0.9557 3.7221 1.0737 H 0 0 0 0 0 0 -0.9101 3.8466 -0.7020 H 0 0 0 0 0 0 -2.4455 3.6716 0.1391 H 0 0 0 0 0 0 1.1583 3.1487 0.1953 H 0 0 0 0 0 0 3.2840 1.9605 0.1664 H 0 0 0 0 0 0 1.1733 -1.8210 -0.1542 H 0 0 0 0 0 0 -0.9765 -0.5988 -0.1233 H 0 0 0 0 0 0 5.1196 0.6329 -0.7842 H 0 0 0 0 0 0 5.0595 0.5212 0.9864 H 0 0 0 0 0 0 5.6798 -2.2875 2.5352 H 0 0 0 0 0 0 7.2713 -2.2153 4.4300 H 0 0 0 0 0 0 9.4584 -1.0539 4.1780 H 0 0 0 0 0 0 10.0407 0.0461 2.0413 H 0 0 0 0 0 0 9.4181 0.4265 -0.1347 H 0 0 0 0 0 0 4.9709 -6.0861 1.4953 H 0 0 0 0 0 0 3.0807 -7.6685 0.7096 H 0 0 0 0 0 0 1.9172 -6.7894 -1.5209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC04292051 > 12_S_11_15_14_13 > 32.3758 > 7.22215e-05 > 1 > 12_S_11_15_14_13 > 12_S_11_15_14_13 > ZINC04292051-2556 $$$$ ZINC04292236 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.4629 0.9486 -7.3396 C 0 0 0 0 0 0 -2.1575 1.4064 -7.9690 C 0 0 0 0 0 0 -1.9401 1.1535 -9.3408 C 0 0 0 0 0 0 -0.7352 1.5416 -9.9563 C 0 0 0 0 0 0 0.2636 2.1841 -9.2034 C 0 0 0 0 0 0 0.0555 2.4435 -7.8370 C 0 0 0 0 0 0 -1.1517 2.0645 -7.2103 C 0 0 0 0 0 0 -1.3202 2.3583 -5.8344 N 0 0 0 0 0 0 -0.4991 1.9727 -4.7787 C 0 0 0 0 0 0 -1.1067 2.5348 -3.6352 C 0 0 0 0 0 0 -2.2606 3.2278 -4.1215 C 0 0 0 0 0 0 -2.3757 3.1198 -5.4237 N 0 0 0 0 0 0 -0.4512 2.2756 -2.4228 C 0 0 0 0 0 0 0.6694 1.5369 -2.4327 N 0 0 0 0 0 0 1.1333 1.0700 -3.5884 C 0 0 0 0 0 0 0.6343 1.2275 -4.8082 N 0 0 0 0 0 0 -0.8973 2.7373 -1.2412 N 0 0 0 0 0 0 -0.2737 2.5079 0.0527 C 0 0 0 0 0 0 -1.0462 3.1899 1.1888 C 0 0 0 0 0 0 -0.3951 2.9465 2.5580 C 0 0 0 0 0 0 -1.1368 3.5929 3.6222 N 0 0 0 0 0 0 -1.1417 4.9467 3.9352 C 0 0 0 0 0 0 -1.9845 5.0997 5.0126 C 0 0 0 0 0 0 -2.5035 3.8599 5.3752 N 0 0 0 0 0 0 -1.9567 3.0150 4.5116 C 0 0 0 0 0 0 1.7416 2.6563 -9.9567 Cl 0 0 0 0 0 0 -4.1228 1.8016 -7.1795 H 0 0 0 0 0 0 -3.9831 0.2324 -7.9757 H 0 0 0 0 0 0 -3.2821 0.4679 -6.3779 H 0 0 0 0 0 0 -2.6969 0.6562 -9.9301 H 0 0 0 0 0 0 -0.5737 1.3442 -11.0060 H 0 0 0 0 0 0 0.8298 2.9367 -7.2682 H 0 0 0 0 0 0 -2.9946 3.7937 -3.5664 H 0 0 0 0 0 0 2.0388 0.4846 -3.5257 H 0 0 0 0 0 0 -1.7389 3.2905 -1.2532 H 0 0 0 0 0 0 -0.2142 1.4322 0.2271 H 0 0 0 0 0 0 0.7528 2.8770 0.0181 H 0 0 0 0 0 0 -1.1025 4.2633 1.0019 H 0 0 0 0 0 0 -2.0730 2.8215 1.2096 H 0 0 0 0 0 0 -0.3373 1.8774 2.7685 H 0 0 0 0 0 0 0.6270 3.3272 2.5702 H 0 0 0 0 0 0 -0.5635 5.6740 3.3846 H 0 0 0 0 0 0 -2.2549 5.9975 5.5504 H 0 0 0 0 0 0 -2.1607 1.9538 4.5254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 25 44 1 0 0 0 M END > ZINC04292236 > -80.9058 > 7.97766e-05 > 1 > ZINC04292236-2557 $$$$ ZINC04294654 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.3242 1.4991 -0.2206 C 0 0 0 0 0 0 -0.8550 1.9284 1.1418 C 0 0 0 0 0 0 -1.1830 3.2020 1.5091 C 0 0 0 0 0 0 -1.7751 3.5033 2.8958 C 0 0 1 0 0 0 -2.7673 3.9254 2.7300 H 0 0 0 0 0 0 -1.9683 2.2686 3.6424 N 0 0 0 0 0 0 -1.6324 1.0378 3.2671 C 0 0 0 0 0 0 -1.9307 0.1018 4.1501 N 0 0 0 0 0 0 -2.4998 0.8874 5.1186 C 0 0 0 0 0 0 -2.5593 2.1952 4.8579 N 0 0 0 0 0 0 -1.0380 0.8674 2.0259 N 0 0 0 0 0 0 -0.9450 4.4902 3.6708 C 0 0 0 0 0 0 -1.3299 5.7238 4.1309 C 0 0 0 0 0 0 -0.2973 6.4070 4.8375 C 0 0 0 0 0 0 0.8668 5.6875 4.9023 C 0 0 0 0 0 0 0.7143 4.1491 4.1005 S 0 0 0 0 0 0 -1.0659 4.3285 0.5871 C 0 0 0 0 0 0 -2.0058 5.0383 0.2378 O 0 0 0 0 0 0 0.1943 4.5254 0.1710 N 0 0 0 0 0 0 0.6964 5.6722 -0.5811 C 0 0 0 0 0 0 0.3076 7.0382 -0.0300 C 0 0 0 0 0 0 -0.2003 8.0336 -0.8916 C 0 0 0 0 0 0 -0.5473 9.3012 -0.3843 C 0 0 0 0 0 0 -0.3852 9.5812 0.9863 C 0 0 0 0 0 0 0.1242 8.5926 1.8496 C 0 0 0 0 0 0 0.4715 7.3257 1.3425 C 0 0 0 0 0 0 -0.3038 0.4137 -0.3265 H 0 0 0 0 0 0 0.6917 1.8627 -0.3760 H 0 0 0 0 0 0 -0.9557 1.8907 -1.0198 H 0 0 0 0 0 0 -2.8895 0.4806 6.0406 H 0 0 0 0 0 0 -0.8222 -0.0814 1.7598 H 0 0 0 0 0 0 -2.3103 6.1547 3.9846 H 0 0 0 0 0 0 -0.4462 7.3882 5.2650 H 0 0 0 0 0 0 1.7988 5.9602 5.3765 H 0 0 0 0 0 0 0.8799 3.8771 0.5231 H 0 0 0 0 0 0 1.7843 5.6156 -0.6200 H 0 0 0 0 0 0 0.3435 5.5809 -1.6094 H 0 0 0 0 0 0 -0.3358 7.8271 -1.9431 H 0 0 0 0 0 0 -0.9432 10.0573 -1.0465 H 0 0 0 0 0 0 -0.6558 10.5519 1.3754 H 0 0 0 0 0 0 0.2447 8.8019 2.9022 H 0 0 0 0 0 0 0.8547 6.5708 2.0138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04294654 > 4_R_6_12_3_5 > 11.395 > 9.66491e-05 > 1 > 4_R_6_12_3_5 > 4_R_6_12_3_5 > ZINC04294654-2558 $$$$ ZINC04304117 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.9406 5.4352 -4.3299 C 0 0 0 0 0 0 -0.3798 5.9225 -3.7514 C 0 0 0 0 0 0 -1.3744 6.3940 -4.6359 C 0 0 0 0 0 0 -2.6090 6.8565 -4.1443 C 0 0 0 0 0 0 -2.8588 6.8571 -2.7607 C 0 0 0 0 0 0 -1.8736 6.3899 -1.8709 C 0 0 0 0 0 0 -0.6342 5.9083 -2.3529 C 0 0 0 0 0 0 0.3995 5.4298 -1.3664 C 0 0 0 0 0 0 1.4655 6.0390 -1.2765 O 0 0 0 0 0 0 0.1002 4.3525 -0.6006 N 0 0 0 0 0 0 1.0190 3.8591 0.4299 C 0 0 0 0 0 0 1.6144 2.5030 0.0141 C 0 0 0 0 0 0 0.5830 1.5288 -0.3645 N 0 0 0 0 0 0 -0.4259 2.0480 -1.2932 C 0 0 0 0 0 0 -0.9955 3.4057 -0.8473 C 0 0 0 0 0 0 0.7608 0.2009 -0.1614 C 0 0 0 0 0 0 -0.3350 -0.6876 -0.0899 C 0 0 0 0 0 0 -0.0656 -2.0523 0.1181 C 0 0 0 0 0 0 1.2814 -2.4406 0.2430 C 0 0 0 0 0 0 2.2909 -1.5442 0.1666 N 0 0 0 0 0 0 2.0334 -0.2466 -0.0285 N 0 0 0 0 0 0 1.5781 -3.7364 0.4382 N 0 0 0 0 0 0 2.7182 -4.4463 0.5477 C 0 0 0 0 0 0 2.7970 -5.7124 -0.0701 C 0 0 0 0 0 0 3.9663 -6.4897 0.0444 C 0 0 0 0 0 0 5.0640 -6.0091 0.7834 C 0 0 0 0 0 0 4.9890 -4.7503 1.4093 C 0 0 0 0 0 0 3.8197 -3.9736 1.2951 C 0 0 0 0 0 0 1.1593 4.4199 -3.9980 H 0 0 0 0 0 0 0.9236 5.4318 -5.4199 H 0 0 0 0 0 0 1.7568 6.0853 -4.0122 H 0 0 0 0 0 0 -1.1937 6.4085 -5.7013 H 0 0 0 0 0 0 -3.3614 7.2189 -4.8299 H 0 0 0 0 0 0 -3.8024 7.2226 -2.3817 H 0 0 0 0 0 0 -2.0689 6.4047 -0.8080 H 0 0 0 0 0 0 0.4668 3.7476 1.3636 H 0 0 0 0 0 0 1.8248 4.5618 0.6493 H 0 0 0 0 0 0 2.2166 2.1215 0.8408 H 0 0 0 0 0 0 2.2962 2.6349 -0.8275 H 0 0 0 0 0 0 0.0464 2.1576 -2.2709 H 0 0 0 0 0 0 -1.2475 1.3490 -1.4407 H 0 0 0 0 0 0 -1.5670 3.2852 0.0737 H 0 0 0 0 0 0 -1.7101 3.7432 -1.5965 H 0 0 0 0 0 0 -1.3536 -0.3450 -0.1660 H 0 0 0 0 0 0 -0.8713 -2.7658 0.1876 H 0 0 0 0 0 0 0.7738 -4.3250 0.3090 H 0 0 0 0 0 0 1.9676 -6.0971 -0.6449 H 0 0 0 0 0 0 4.0214 -7.4548 -0.4373 H 0 0 0 0 0 0 5.9622 -6.6036 0.8700 H 0 0 0 0 0 0 5.8275 -4.3761 1.9779 H 0 0 0 0 0 0 3.7774 -3.0116 1.7853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC04304117 > 20.2957 > 0.000107357 > 1 > ZINC04304117-2559 $$$$ ZINC04304123 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.5000 -5.9353 -6.6692 C 0 0 0 0 0 0 3.9551 -5.0395 -5.6832 C 0 0 0 0 0 0 3.0302 -4.3198 -4.9022 C 0 0 0 0 0 0 1.6422 -4.4848 -5.1057 C 0 0 0 0 0 0 1.1928 -5.3903 -6.0900 C 0 0 0 0 0 0 2.1178 -6.1106 -6.8711 C 0 0 0 0 0 0 0.7329 -3.8270 -4.3600 N 0 0 0 0 0 0 0.6155 -2.5721 -3.8943 C 0 0 0 0 0 0 -0.5367 -2.2093 -3.1721 C 0 0 0 0 0 0 -0.6243 -0.8856 -2.7047 C 0 0 0 0 0 0 0.4450 -0.0082 -2.9924 C 0 0 0 0 0 0 1.5265 -0.4321 -3.6915 N 0 0 0 0 0 0 1.6105 -1.6898 -4.1377 N 0 0 0 0 0 0 0.4341 1.2827 -2.5789 N 0 0 0 0 0 0 -0.7857 2.0926 -2.5341 C 0 0 0 0 0 0 -0.8063 3.0378 -1.3221 C 0 0 0 0 0 0 0.4042 3.8678 -1.3052 N 0 0 0 0 0 0 1.6309 3.0573 -1.2925 C 0 0 0 0 0 0 1.6640 2.0759 -2.4786 C 0 0 0 0 0 0 0.3399 5.2202 -1.2280 C 0 0 0 0 0 0 -0.7101 5.8215 -0.9958 O 0 0 0 0 0 0 1.5976 6.0247 -1.4017 C 0 0 0 0 0 0 1.9812 6.9339 -0.3907 C 0 0 0 0 0 0 3.1407 7.7205 -0.5380 C 0 0 0 0 0 0 3.9168 7.6148 -1.7077 C 0 0 0 0 0 0 3.5256 6.7313 -2.7321 C 0 0 0 0 0 0 2.3661 5.9449 -2.5874 C 0 0 0 0 0 0 2.0016 5.1200 -3.5979 F 0 0 0 0 0 0 4.2103 -6.4858 -7.2694 H 0 0 0 0 0 0 5.0142 -4.9007 -5.5233 H 0 0 0 0 0 0 3.3962 -3.6392 -4.1469 H 0 0 0 0 0 0 0.1368 -5.5357 -6.2634 H 0 0 0 0 0 0 1.7659 -6.7967 -7.6275 H 0 0 0 0 0 0 -0.1279 -4.3382 -4.2718 H 0 0 0 0 0 0 -1.3263 -2.9153 -2.9696 H 0 0 0 0 0 0 -1.4785 -0.5759 -2.1260 H 0 0 0 0 0 0 -0.8308 2.6813 -3.4520 H 0 0 0 0 0 0 -1.6889 1.4850 -2.5322 H 0 0 0 0 0 0 -0.8543 2.4637 -0.3961 H 0 0 0 0 0 0 -1.7218 3.6311 -1.3567 H 0 0 0 0 0 0 1.6446 2.4899 -0.3611 H 0 0 0 0 0 0 2.5486 3.6429 -1.2788 H 0 0 0 0 0 0 2.5350 1.4284 -2.3642 H 0 0 0 0 0 0 1.8057 2.6158 -3.4158 H 0 0 0 0 0 0 1.3789 7.0268 0.5024 H 0 0 0 0 0 0 3.4299 8.4091 0.2435 H 0 0 0 0 0 0 4.8048 8.2191 -1.8253 H 0 0 0 0 0 0 4.1094 6.6584 -3.6379 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 M END > ZINC04304123 > 14.5309 > 9.36094e-05 > 1 > ZINC04304123-2560 $$$$ ZINC04304127 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.4963 -5.9724 -6.6512 C 0 0 0 0 0 0 3.9602 -5.0549 -5.6895 C 0 0 0 0 0 0 3.0423 -4.3269 -4.9079 C 0 0 0 0 0 0 1.6525 -4.5053 -5.0866 C 0 0 0 0 0 0 1.1944 -5.4324 -6.0466 C 0 0 0 0 0 0 2.1124 -6.1610 -6.8283 C 0 0 0 0 0 0 0.7501 -3.8396 -4.3394 N 0 0 0 0 0 0 0.6307 -2.5769 -3.8963 C 0 0 0 0 0 0 -0.5127 -2.2082 -3.1632 C 0 0 0 0 0 0 -0.6028 -0.8763 -2.7202 C 0 0 0 0 0 0 0.4554 0.0028 -3.0417 C 0 0 0 0 0 0 1.5290 -0.4269 -3.7493 N 0 0 0 0 0 0 1.6154 -1.6924 -4.1723 N 0 0 0 0 0 0 0.4419 1.3013 -2.6532 N 0 0 0 0 0 0 -0.7816 2.1028 -2.5963 C 0 0 0 0 0 0 -0.7927 3.0386 -1.3788 C 0 0 0 0 0 0 0.4035 3.8893 -1.3794 N 0 0 0 0 0 0 1.6521 3.1110 -1.4207 C 0 0 0 0 0 0 1.6652 2.1069 -2.5895 C 0 0 0 0 0 0 0.3162 5.2365 -1.2537 C 0 0 0 0 0 0 -0.7403 5.8173 -1.0030 O 0 0 0 0 0 0 1.5667 6.0575 -1.3970 C 0 0 0 0 0 0 2.0501 6.7602 -0.2710 C 0 0 0 0 0 0 3.2156 7.5454 -0.3617 C 0 0 0 0 0 0 3.9001 7.6450 -1.5870 C 0 0 0 0 0 0 3.4108 6.9694 -2.7210 C 0 0 0 0 0 0 2.2439 6.1834 -2.6376 C 0 0 0 0 0 0 1.6716 5.4160 -4.0789 Cl 0 0 0 0 0 0 4.2012 -6.5293 -7.2519 H 0 0 0 0 0 0 5.0205 -4.9058 -5.5488 H 0 0 0 0 0 0 3.4150 -3.6296 -4.1714 H 0 0 0 0 0 0 0.1370 -5.5883 -6.2008 H 0 0 0 0 0 0 1.7538 -6.8637 -7.5659 H 0 0 0 0 0 0 -0.1055 -4.3552 -4.2281 H 0 0 0 0 0 0 -1.2939 -2.9157 -2.9349 H 0 0 0 0 0 0 -1.4501 -0.5611 -2.1344 H 0 0 0 0 0 0 -0.8387 2.6967 -3.5103 H 0 0 0 0 0 0 -1.6811 1.4897 -2.5897 H 0 0 0 0 0 0 -0.8129 2.4582 -0.4557 H 0 0 0 0 0 0 -1.7182 3.6170 -1.3926 H 0 0 0 0 0 0 1.7291 2.5630 -0.4807 H 0 0 0 0 0 0 2.5521 3.7221 -1.4700 H 0 0 0 0 0 0 2.5448 1.4696 -2.4836 H 0 0 0 0 0 0 1.7818 2.6298 -3.5394 H 0 0 0 0 0 0 1.5213 6.6936 0.6697 H 0 0 0 0 0 0 3.5807 8.0749 0.5072 H 0 0 0 0 0 0 4.7928 8.2492 -1.6613 H 0 0 0 0 0 0 3.9269 7.0612 -3.6657 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 M END > ZINC04304127 > 15.5678 > 4.64445e-05 > 1 > ZINC04304127-2561 $$$$ ZINC04304144 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 5.6918 -5.9541 -1.1703 C 0 0 0 0 0 0 5.5043 -4.8411 -0.3289 C 0 0 0 0 0 0 4.2865 -4.1342 -0.3541 C 0 0 0 0 0 0 3.2484 -4.5303 -1.2263 C 0 0 0 0 0 0 3.4399 -5.6517 -2.0610 C 0 0 0 0 0 0 4.6579 -6.3592 -2.0357 C 0 0 0 0 0 0 2.0644 -3.8878 -1.2579 N 0 0 0 0 0 0 1.6812 -2.6004 -1.2245 C 0 0 0 0 0 0 0.3144 -2.2842 -1.3382 C 0 0 0 0 0 0 -0.0462 -0.9251 -1.3031 C 0 0 0 0 0 0 0.9839 0.0303 -1.1580 C 0 0 0 0 0 0 2.2805 -0.3502 -1.0511 N 0 0 0 0 0 0 2.6249 -1.6418 -1.0872 N 0 0 0 0 0 0 0.7157 1.3577 -1.1198 N 0 0 0 0 0 0 -0.3045 1.9804 -1.9664 C 0 0 0 0 0 0 -1.0198 3.1491 -1.2654 C 0 0 0 0 0 0 -0.0402 4.1124 -0.7431 N 0 0 0 0 0 0 0.9204 3.4821 0.1700 C 0 0 0 0 0 0 1.6494 2.3165 -0.5189 C 0 0 0 0 0 0 0.1149 5.3890 -1.1716 C 0 0 0 0 0 0 1.1262 6.0482 -0.9331 O 0 0 0 0 0 0 -0.9600 6.0250 -1.9635 C 0 0 0 0 0 0 -0.9154 6.6569 -3.1793 C 0 0 0 0 0 0 -2.1744 7.2014 -3.5733 C 0 0 0 0 0 0 -3.1556 7.0051 -2.6358 C 0 0 0 0 0 0 -2.5456 6.1614 -1.2363 S 0 0 0 0 0 0 6.6273 -6.4948 -1.1517 H 0 0 0 0 0 0 6.2935 -4.5253 0.3374 H 0 0 0 0 0 0 4.1578 -3.2847 0.3012 H 0 0 0 0 0 0 2.6609 -5.9758 -2.7350 H 0 0 0 0 0 0 4.7994 -7.2123 -2.6828 H 0 0 0 0 0 0 1.3103 -4.4937 -1.5305 H 0 0 0 0 0 0 -0.4392 -3.0489 -1.4390 H 0 0 0 0 0 0 -1.0836 -0.6406 -1.3618 H 0 0 0 0 0 0 0.1917 2.3491 -2.8657 H 0 0 0 0 0 0 -1.0455 1.2624 -2.3140 H 0 0 0 0 0 0 -1.6194 2.7767 -0.4339 H 0 0 0 0 0 0 -1.7229 3.5847 -1.9736 H 0 0 0 0 0 0 0.3760 3.1113 1.0391 H 0 0 0 0 0 0 1.6539 4.1874 0.5649 H 0 0 0 0 0 0 2.2881 1.8249 0.2170 H 0 0 0 0 0 0 2.3128 2.6964 -1.2975 H 0 0 0 0 0 0 -0.0259 6.7420 -3.7868 H 0 0 0 0 0 0 -2.3082 7.7211 -4.5117 H 0 0 0 0 0 0 -4.1888 7.3217 -2.6683 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 M END > ZINC04304144 > 15.9812 > 8.72249e-05 > 1 > ZINC04304144-2562 $$$$ ZINC04304174 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.7857 -6.5607 -7.4078 C 0 0 0 0 0 0 3.7547 -5.8048 -6.5956 C 0 0 0 0 0 0 4.1653 -4.9001 -5.5961 C 0 0 0 0 0 0 3.2074 -4.1969 -4.8408 C 0 0 0 0 0 0 1.8288 -4.3865 -5.0803 C 0 0 0 0 0 0 1.4222 -5.3007 -6.0745 C 0 0 0 0 0 0 2.3795 -6.0049 -6.8305 C 0 0 0 0 0 0 0.8882 -3.7452 -4.3592 N 0 0 0 0 0 0 0.7362 -2.4937 -3.8947 C 0 0 0 0 0 0 -0.4424 -2.1526 -3.2054 C 0 0 0 0 0 0 -0.5664 -0.8319 -2.7378 C 0 0 0 0 0 0 0.4954 0.0645 -2.9924 C 0 0 0 0 0 0 1.6038 -0.3387 -3.6608 N 0 0 0 0 0 0 1.7225 -1.5937 -4.1072 N 0 0 0 0 0 0 0.4504 1.3538 -2.5764 N 0 0 0 0 0 0 -0.7840 2.1426 -2.5649 C 0 0 0 0 0 0 -0.8561 3.0832 -1.3513 C 0 0 0 0 0 0 0.3390 3.9337 -1.2967 N 0 0 0 0 0 0 1.5786 3.1442 -1.2509 C 0 0 0 0 0 0 1.6629 2.1677 -2.4385 C 0 0 0 0 0 0 0.2493 5.2844 -1.2168 C 0 0 0 0 0 0 -0.8172 5.8669 -1.0131 O 0 0 0 0 0 0 1.4975 6.1110 -1.3515 C 0 0 0 0 0 0 1.8360 7.0227 -0.3267 C 0 0 0 0 0 0 2.9856 7.8295 -0.4378 C 0 0 0 0 0 0 3.7969 7.7416 -1.5849 C 0 0 0 0 0 0 3.4507 6.8555 -2.6230 C 0 0 0 0 0 0 2.3012 6.0489 -2.5146 C 0 0 0 0 0 0 1.9802 5.2218 -3.5380 F 0 0 0 0 0 0 5.0451 -7.4954 -6.9102 H 0 0 0 0 0 0 4.4045 -6.7940 -8.4024 H 0 0 0 0 0 0 5.6948 -5.9705 -7.5271 H 0 0 0 0 0 0 5.2154 -4.7381 -5.4017 H 0 0 0 0 0 0 3.5414 -3.5102 -4.0765 H 0 0 0 0 0 0 0.3742 -5.4660 -6.2749 H 0 0 0 0 0 0 2.0520 -6.6974 -7.5919 H 0 0 0 0 0 0 0.0345 -4.2718 -4.2963 H 0 0 0 0 0 0 -1.2252 -2.8727 -3.0275 H 0 0 0 0 0 0 -1.4422 -0.5385 -2.1834 H 0 0 0 0 0 0 -0.8125 2.7336 -3.4820 H 0 0 0 0 0 0 -1.6763 1.5196 -2.5911 H 0 0 0 0 0 0 -0.9211 2.5052 -0.4287 H 0 0 0 0 0 0 -1.7802 3.6609 -1.4108 H 0 0 0 0 0 0 1.5752 2.5740 -0.3211 H 0 0 0 0 0 0 2.4853 3.7454 -1.2088 H 0 0 0 0 0 0 2.5414 1.5350 -2.3008 H 0 0 0 0 0 0 1.8221 2.7132 -3.3696 H 0 0 0 0 0 0 1.2067 7.1019 0.5489 H 0 0 0 0 0 0 3.2403 8.5200 0.3541 H 0 0 0 0 0 0 4.6774 8.3614 -1.6747 H 0 0 0 0 0 0 4.0615 6.7960 -3.5118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 M END > ZINC04304174 > 12.5218 > 5.59908e-05 > 1 > ZINC04304174-2563 $$$$ ZINC04304199 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.1578 -6.5188 -1.1836 C 0 0 0 0 0 0 5.8329 -5.7855 -1.2110 C 0 0 0 0 0 0 5.6189 -4.6785 -0.3655 C 0 0 0 0 0 0 4.3876 -3.9961 -0.3904 C 0 0 0 0 0 0 3.3589 -4.4094 -1.2649 C 0 0 0 0 0 0 3.5737 -5.5242 -2.1020 C 0 0 0 0 0 0 4.8048 -6.2079 -2.0776 C 0 0 0 0 0 0 2.1620 -3.7908 -1.2960 N 0 0 0 0 0 0 1.7518 -2.5120 -1.2563 C 0 0 0 0 0 0 0.3790 -2.2244 -1.3731 C 0 0 0 0 0 0 -0.0108 -0.8736 -1.3311 C 0 0 0 0 0 0 0.9981 0.1028 -1.1765 C 0 0 0 0 0 0 2.3021 -0.2505 -1.0671 N 0 0 0 0 0 0 2.6742 -1.5343 -1.1098 N 0 0 0 0 0 0 0.7013 1.4238 -1.1314 N 0 0 0 0 0 0 -0.3286 2.0296 -1.9785 C 0 0 0 0 0 0 -1.0713 3.1787 -1.2737 C 0 0 0 0 0 0 -0.1144 4.1597 -0.7420 N 0 0 0 0 0 0 0.8559 3.5446 0.1713 C 0 0 0 0 0 0 1.6121 2.3986 -0.5213 C 0 0 0 0 0 0 0.0151 5.4418 -1.1625 C 0 0 0 0 0 0 1.0109 6.1211 -0.9158 O 0 0 0 0 0 0 -1.0700 6.0592 -1.9552 C 0 0 0 0 0 0 -1.0341 6.6986 -3.1673 C 0 0 0 0 0 0 -2.3029 7.2184 -3.5635 C 0 0 0 0 0 0 -3.2834 6.9961 -2.6310 C 0 0 0 0 0 0 -2.6610 6.1578 -1.2336 S 0 0 0 0 0 0 7.1342 -7.3105 -0.4346 H 0 0 0 0 0 0 7.3757 -6.9677 -2.1531 H 0 0 0 0 0 0 7.9734 -5.8377 -0.9387 H 0 0 0 0 0 0 6.3955 -4.3444 0.3068 H 0 0 0 0 0 0 4.2412 -3.1519 0.2679 H 0 0 0 0 0 0 2.8020 -5.8624 -2.7772 H 0 0 0 0 0 0 4.9556 -7.0564 -2.7287 H 0 0 0 0 0 0 1.4220 -4.4112 -1.5741 H 0 0 0 0 0 0 -0.3577 -3.0045 -1.4812 H 0 0 0 0 0 0 -1.0539 -0.6111 -1.3919 H 0 0 0 0 0 0 0.1631 2.4139 -2.8737 H 0 0 0 0 0 0 -1.0529 1.2980 -2.3330 H 0 0 0 0 0 0 -1.6660 2.7889 -0.4467 H 0 0 0 0 0 0 -1.7808 3.6034 -1.9821 H 0 0 0 0 0 0 0.3162 3.1574 1.0361 H 0 0 0 0 0 0 1.5728 4.2630 0.5730 H 0 0 0 0 0 0 2.2582 1.9164 0.2144 H 0 0 0 0 0 0 2.2703 2.7969 -1.2950 H 0 0 0 0 0 0 -0.1442 6.8059 -3.7708 H 0 0 0 0 0 0 -2.4440 7.7402 -4.4995 H 0 0 0 0 0 0 -4.3229 7.2908 -2.6660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 M END > ZINC04304199 > 13.9704 > 4.85303e-05 > 1 > ZINC04304199-2564 $$$$ ZINC04306774 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.4110 -2.7387 1.4047 C 0 0 0 0 0 0 3.6550 -2.2062 -0.0274 C 0 0 2 0 0 0 3.1043 -3.1228 -1.1362 C 0 0 0 0 0 0 1.9282 -3.4616 -1.2681 O 0 0 0 0 0 0 4.1148 -3.5452 -1.8984 N 0 0 0 0 0 0 5.2872 -3.1086 -1.4344 C 0 0 0 0 0 0 6.3921 -3.3272 -1.9214 O 0 0 0 0 0 0 5.0679 -2.4263 -0.3120 N 0 0 0 0 0 0 3.9596 -4.3041 -3.1439 C 0 0 0 0 0 0 3.9560 -3.3607 -4.3568 C 0 0 0 0 0 0 3.7982 -2.1507 -4.1880 O 0 0 0 0 0 0 4.1523 -3.9977 -5.6890 C 0 0 0 0 0 0 3.4640 -5.1998 -5.9845 C 0 0 0 0 0 0 3.5939 -5.8145 -7.2446 C 0 0 0 0 0 0 4.4095 -5.2304 -8.2293 C 0 0 0 0 0 0 5.0923 -4.0324 -7.9508 C 0 0 0 0 0 0 4.9692 -3.4098 -6.6921 C 0 0 0 0 0 0 5.8773 -1.9604 -6.4271 Cl 0 0 0 0 0 0 3.2309 -0.7199 -0.2240 C 0 0 0 0 0 0 4.2331 0.2279 -0.5745 C 0 0 0 0 0 0 3.9443 1.5899 -0.7480 C 0 0 0 0 0 0 2.6364 2.0537 -0.5700 C 0 0 0 0 0 0 1.6140 1.1531 -0.2256 C 0 0 0 0 0 0 1.8892 -0.2359 -0.0533 C 0 0 0 0 0 0 0.7904 -1.0711 0.2796 C 0 0 0 0 0 0 -0.5097 -0.5572 0.4425 C 0 0 0 0 0 0 -0.7529 0.8145 0.2758 C 0 0 0 0 0 0 0.3105 1.6669 -0.0601 C 0 0 0 0 0 0 2.3815 -2.6590 1.7403 H 0 0 0 0 0 0 3.6833 -3.7918 1.4883 H 0 0 0 0 0 0 4.0137 -2.1880 2.1272 H 0 0 0 0 0 0 5.8093 -1.9888 0.2090 H 0 0 0 0 0 0 4.7738 -5.0228 -3.2487 H 0 0 0 0 0 0 3.0311 -4.8750 -3.1252 H 0 0 0 0 0 0 2.8142 -5.6584 -5.2537 H 0 0 0 0 0 0 3.0615 -6.7308 -7.4584 H 0 0 0 0 0 0 4.5108 -5.6976 -9.1983 H 0 0 0 0 0 0 5.7211 -3.5846 -8.7067 H 0 0 0 0 0 0 5.2621 -0.0559 -0.7293 H 0 0 0 0 0 0 4.7295 2.2804 -1.0200 H 0 0 0 0 0 0 2.4215 3.1038 -0.7049 H 0 0 0 0 0 0 0.8897 -2.1327 0.4067 H 0 0 0 0 0 0 -1.3236 -1.2231 0.6898 H 0 0 0 0 0 0 -1.7507 1.2102 0.3977 H 0 0 0 0 0 0 0.1187 2.7214 -0.1945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04306774 > 2_S_8_3_19_1 > 4.5566 > 9.5816e-05 > 1 > 2_S_8_3_19_1 > 2_S_8_3_19_1 > ZINC04306774-2565 $$$$ ZINC04307090 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.4499 1.3312 1.3769 C 0 0 0 0 0 0 -2.6723 1.1170 0.0571 C 0 0 2 0 0 0 -3.5687 1.0865 -1.1947 C 0 0 0 0 0 0 -4.3405 1.9839 -1.5348 O 0 0 0 0 0 0 -3.4282 -0.0904 -1.8131 N 0 0 0 0 0 0 -2.6774 -0.9220 -1.0829 C 0 0 0 0 0 0 -2.4022 -2.0898 -1.3451 O 0 0 0 0 0 0 -2.2915 -0.2876 0.0230 N 0 0 0 0 0 0 -4.2258 -0.5114 -2.9667 C 0 0 0 0 0 0 -5.5241 -1.1915 -2.5632 C 0 0 0 0 0 0 -5.5769 -2.5931 -2.4181 C 0 0 0 0 0 0 -6.7741 -3.2208 -2.0220 C 0 0 0 0 0 0 -7.9261 -2.4468 -1.7662 C 0 0 0 0 0 0 -7.8712 -1.0466 -1.9058 C 0 0 0 0 0 0 -6.6744 -0.4192 -2.3019 C 0 0 0 0 0 0 -9.4497 -3.1908 -1.2621 S 0 0 0 0 0 0 -9.2620 -4.9929 -1.3444 C 0 0 0 0 0 0 -1.4487 2.0678 -0.1107 C 0 0 0 0 0 0 -0.1488 1.4912 -0.1737 C 0 0 0 0 0 0 1.0087 2.2723 -0.3103 C 0 0 0 0 0 0 0.9051 3.6657 -0.3825 C 0 0 0 0 0 0 -0.3576 4.2791 -0.3182 C 0 0 0 0 0 0 -1.5445 3.4993 -0.1833 C 0 0 0 0 0 0 -2.7742 4.2068 -0.1289 C 0 0 0 0 0 0 -2.8260 5.6113 -0.2033 C 0 0 0 0 0 0 -1.6441 6.3558 -0.3336 C 0 0 0 0 0 0 -0.4114 5.6870 -0.3914 C 0 0 0 0 0 0 -3.8118 2.3453 1.5183 H 0 0 0 0 0 0 -4.3236 0.6799 1.4321 H 0 0 0 0 0 0 -2.8197 1.1055 2.2372 H 0 0 0 0 0 0 -1.7286 -0.7253 0.7330 H 0 0 0 0 0 0 -4.4507 0.3467 -3.6030 H 0 0 0 0 0 0 -3.6391 -1.1901 -3.5884 H 0 0 0 0 0 0 -4.6955 -3.1915 -2.6019 H 0 0 0 0 0 0 -6.7869 -4.2934 -1.9152 H 0 0 0 0 0 0 -8.7506 -0.4517 -1.7069 H 0 0 0 0 0 0 -6.6414 0.6570 -2.3999 H 0 0 0 0 0 0 -8.4968 -5.3325 -0.6464 H 0 0 0 0 0 0 -10.2024 -5.4768 -1.0810 H 0 0 0 0 0 0 -8.9876 -5.3041 -2.3525 H 0 0 0 0 0 0 0.0089 0.4255 -0.1198 H 0 0 0 0 0 0 1.9797 1.8006 -0.3578 H 0 0 0 0 0 0 1.8005 4.2613 -0.4862 H 0 0 0 0 0 0 -3.7231 3.7118 -0.0403 H 0 0 0 0 0 0 -3.7804 6.1164 -0.1643 H 0 0 0 0 0 0 -1.6827 7.4339 -0.3922 H 0 0 0 0 0 0 0.4964 6.2635 -0.4938 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC04307090 > 2_S_8_3_18_1 > 9.8854 > 6.68971e-05 > 1 > 2_S_8_3_18_1 > 2_S_8_3_18_1 > ZINC04307090-2566 $$$$ ZINC04308418 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -4.9072 1.6040 0.8039 C 0 0 0 0 0 0 -3.4220 1.8913 0.5061 C 0 0 0 0 0 0 -2.5957 0.7030 -0.0575 C 0 0 2 0 0 0 -3.0702 0.2376 -1.4369 C 0 0 0 0 0 0 -3.1673 0.9707 -2.4239 O 0 0 0 0 0 0 -3.3603 -1.0667 -1.3790 N 0 0 0 0 0 0 -3.2147 -1.5317 -0.1320 C 0 0 0 0 0 0 -3.3825 -2.6872 0.2473 O 0 0 0 0 0 0 -2.8769 -0.5208 0.6710 N 0 0 0 0 0 0 -3.5112 -1.9315 -2.5543 C 0 0 0 0 0 0 -2.2657 -1.8571 -3.3852 C 0 0 0 0 0 0 -1.0457 -1.9468 -2.8360 N 0 0 0 0 0 0 -0.0729 -1.7840 -3.8157 C 0 0 0 0 0 0 1.3241 -1.7904 -3.6220 C 0 0 0 0 0 0 2.2131 -1.6141 -4.7007 C 0 0 0 0 0 0 1.7121 -1.4291 -6.0036 C 0 0 0 0 0 0 0.3219 -1.4174 -6.2273 C 0 0 0 0 0 0 -0.5569 -1.5917 -5.1422 C 0 0 0 0 0 0 -2.3177 -1.6110 -5.1351 S 0 0 0 0 0 0 -1.0909 1.0305 -0.1279 C 0 0 0 0 0 0 -0.1188 0.2210 0.5140 C 0 0 0 0 0 0 1.2517 0.5341 0.4223 C 0 0 0 0 0 0 1.6733 1.6588 -0.3078 C 0 0 0 0 0 0 0.7222 2.4731 -0.9462 C 0 0 0 0 0 0 -0.6485 2.1623 -0.8552 C 0 0 0 0 0 0 2.9908 1.9555 -0.3958 F 0 0 0 0 0 0 -5.4434 1.2862 -0.0908 H 0 0 0 0 0 0 -5.0286 0.8311 1.5632 H 0 0 0 0 0 0 -5.4022 2.5015 1.1757 H 0 0 0 0 0 0 -2.9521 2.2377 1.4274 H 0 0 0 0 0 0 -3.3663 2.7338 -0.1848 H 0 0 0 0 0 0 -2.7049 -0.6351 1.6553 H 0 0 0 0 0 0 -3.6961 -2.9720 -2.2827 H 0 0 0 0 0 0 -4.3628 -1.5945 -3.1462 H 0 0 0 0 0 0 1.7040 -1.9299 -2.6222 H 0 0 0 0 0 0 3.2802 -1.6201 -4.5269 H 0 0 0 0 0 0 2.3963 -1.2932 -6.8306 H 0 0 0 0 0 0 -0.0757 -1.2723 -7.2208 H 0 0 0 0 0 0 -0.3985 -0.6575 1.0756 H 0 0 0 0 0 0 1.9859 -0.0907 0.9088 H 0 0 0 0 0 0 1.0485 3.3333 -1.5118 H 0 0 0 0 0 0 -1.3595 2.7933 -1.3694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04308418 > 3_S_9_4_20_2 > -22.0829 > 0.000105894 > 1 > 3_S_9_4_20_2 > 3_S_9_4_20_2 > ZINC04308418-2567 $$$$ ZINC04308452 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.6475 -0.7698 1.0879 C 0 0 0 0 0 0 -3.6995 0.4427 0.9973 C 0 0 0 0 0 0 -2.5185 0.3209 -0.0051 C 0 0 2 0 0 0 -2.9770 0.1634 -1.4595 C 0 0 0 0 0 0 -3.6973 0.9702 -2.0521 O 0 0 0 0 0 0 -2.4730 -0.9722 -1.9536 N 0 0 0 0 0 0 -1.8188 -1.6557 -1.0055 C 0 0 0 0 0 0 -1.2829 -2.7538 -1.1259 O 0 0 0 0 0 0 -1.8511 -0.9603 0.1326 N 0 0 0 0 0 0 -2.8664 -1.5465 -3.2423 C 0 0 0 0 0 0 -4.3298 -1.8828 -3.2915 C 0 0 0 0 0 0 -5.1974 -1.6656 -4.3299 C 0 0 0 0 0 0 -6.8142 -2.1910 -3.9457 S 0 0 0 0 0 0 -6.2447 -2.7076 -2.3563 C 0 0 0 0 0 0 -4.9363 -2.4891 -2.1875 N 0 0 0 0 0 0 -7.1347 -3.3028 -1.3555 C 0 0 0 0 0 0 -6.5906 -3.8347 -0.1638 C 0 0 0 0 0 0 -7.4267 -4.4061 0.8153 C 0 0 0 0 0 0 -8.8186 -4.4514 0.6123 C 0 0 0 0 0 0 -9.3720 -3.9246 -0.5698 C 0 0 0 0 0 0 -8.5351 -3.3530 -1.5489 C 0 0 0 0 0 0 -1.5532 1.5161 0.1162 C 0 0 0 0 0 0 -0.1868 1.3412 0.4544 C 0 0 0 0 0 0 0.6724 2.4518 0.5709 C 0 0 0 0 0 0 0.1823 3.7517 0.3559 C 0 0 0 0 0 0 -1.1703 3.9416 0.0242 C 0 0 0 0 0 0 -2.0310 2.8329 -0.0921 C 0 0 0 0 0 0 1.0101 4.8162 0.4687 F 0 0 0 0 0 0 -4.1257 -1.6802 1.3830 H 0 0 0 0 0 0 -5.4296 -0.5913 1.8261 H 0 0 0 0 0 0 -5.1448 -0.9612 0.1368 H 0 0 0 0 0 0 -3.2942 0.6305 1.9922 H 0 0 0 0 0 0 -4.2945 1.3238 0.7531 H 0 0 0 0 0 0 -1.4565 -1.2953 0.9949 H 0 0 0 0 0 0 -2.6199 -0.8250 -4.0221 H 0 0 0 0 0 0 -2.2751 -2.4357 -3.4672 H 0 0 0 0 0 0 -4.9906 -1.2150 -5.2886 H 0 0 0 0 0 0 -5.5229 -3.8071 0.0011 H 0 0 0 0 0 0 -6.9982 -4.8108 1.7207 H 0 0 0 0 0 0 -9.4610 -4.8901 1.3624 H 0 0 0 0 0 0 -10.4405 -3.9580 -0.7266 H 0 0 0 0 0 0 -8.9849 -2.9523 -2.4446 H 0 0 0 0 0 0 0.2292 0.3605 0.6294 H 0 0 0 0 0 0 1.7123 2.3111 0.8266 H 0 0 0 0 0 0 -1.5447 4.9409 -0.1423 H 0 0 0 0 0 0 -3.0659 3.0029 -0.3549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04308452 > 3_S_9_4_22_2 > -11.3022 > 8.65644e-05 > 1 > 3_S_9_4_22_2 > 3_S_9_4_22_2 > ZINC04308452-2568 $$$$ ZINC04326576 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 8.8285 0.4433 -0.0088 C 0 0 0 0 0 0 8.8004 -0.2771 1.3293 C 0 0 0 0 0 0 9.8769 -1.1215 1.6750 C 0 0 0 0 0 0 9.8811 -1.8028 2.9056 C 0 0 0 0 0 0 8.8085 -1.6393 3.7996 C 0 0 0 0 0 0 7.7309 -0.7988 3.4634 C 0 0 0 0 0 0 7.7114 -0.1158 2.2227 C 0 0 0 0 0 0 6.6597 0.7599 1.8345 N 0 0 0 0 0 0 5.4144 0.9018 2.3200 C 0 0 0 0 0 0 4.9473 0.2544 3.2534 O 0 0 0 0 0 0 4.5343 1.9477 1.6354 C 0 0 0 0 0 0 5.2757 2.7475 0.1687 S 0 0 0 0 0 0 4.0662 3.8963 -0.3864 C 0 0 0 0 0 0 4.4264 4.6780 -1.5115 C 0 0 0 0 0 0 3.5397 5.6029 -2.0122 C 0 0 0 0 0 0 2.2855 5.7399 -1.3709 C 0 0 0 0 0 0 1.2156 6.5002 -1.5820 N 0 0 0 0 0 0 0.2865 6.1616 -0.6147 N 0 0 0 0 0 0 0.8016 5.2238 0.1917 C 0 0 0 0 0 0 2.0578 4.9068 -0.2572 N 0 0 0 0 0 0 2.9092 3.9714 0.2618 N 0 0 0 0 0 0 0.0600 4.6312 1.3041 C 0 0 0 0 0 0 -1.2988 4.4822 1.4207 C 0 0 0 0 0 0 -1.6928 3.8717 2.6482 C 0 0 0 0 0 0 -0.6281 3.5703 3.4570 C 0 0 0 0 0 0 0.8839 4.0391 2.7286 S 0 0 0 0 0 0 8.8397 1.5233 0.1395 H 0 0 0 0 0 0 9.7141 0.1761 -0.5860 H 0 0 0 0 0 0 7.9528 0.1796 -0.6027 H 0 0 0 0 0 0 10.7081 -1.2530 0.9977 H 0 0 0 0 0 0 10.7078 -2.4484 3.1650 H 0 0 0 0 0 0 8.8099 -2.1568 4.7479 H 0 0 0 0 0 0 6.9326 -0.6898 4.1815 H 0 0 0 0 0 0 6.8457 1.3410 1.0313 H 0 0 0 0 0 0 4.2814 2.7146 2.3682 H 0 0 0 0 0 0 3.5979 1.4713 1.3432 H 0 0 0 0 0 0 5.3978 4.5466 -1.9785 H 0 0 0 0 0 0 3.7662 6.2213 -2.8731 H 0 0 0 0 0 0 -2.0124 4.7905 0.6698 H 0 0 0 0 0 0 -2.7288 3.6812 2.8897 H 0 0 0 0 0 0 -0.6352 3.1084 4.4342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 21 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC04326576 > -0.830183 > 0.000103934 > 1 > ZINC04326576-2569 $$$$ ZINC04326594 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.3195 1.2919 -6.3688 C 0 0 0 0 0 0 -2.2044 2.0008 -5.6187 C 0 0 0 0 0 0 -1.7683 3.2533 -6.0967 C 0 0 0 0 0 0 -0.7500 3.9540 -5.4301 C 0 0 0 0 0 0 -0.1586 3.4083 -4.2788 C 0 0 0 0 0 0 -0.5723 2.1471 -3.7892 C 0 0 0 0 0 0 -1.6036 1.4380 -4.4613 C 0 0 0 0 0 0 -2.0515 0.0797 -3.9272 C 0 0 0 0 0 0 -0.0242 1.5727 -2.6086 N 0 0 0 0 0 0 1.1461 1.8049 -1.9898 C 0 0 0 0 0 0 1.9870 2.6187 -2.3635 O 0 0 0 0 0 0 1.4258 0.9772 -0.7357 C 0 0 0 0 0 0 0.2741 -0.4133 -0.4537 S 0 0 0 0 0 0 0.8472 -1.1904 1.0154 C 0 0 0 0 0 0 0.1522 -2.3610 1.4072 C 0 0 0 0 0 0 0.5340 -3.0326 2.5454 C 0 0 0 0 0 0 1.6244 -2.5205 3.2882 C 0 0 0 0 0 0 2.2389 -2.8920 4.4071 N 0 0 0 0 0 0 3.2420 -1.9681 4.6389 N 0 0 0 0 0 0 3.2516 -1.0613 3.6526 C 0 0 0 0 0 0 2.2324 -1.3536 2.7833 N 0 0 0 0 0 0 1.8746 -0.6542 1.6645 N 0 0 0 0 0 0 4.1796 0.0683 3.6139 C 0 0 0 0 0 0 4.7680 0.7067 4.6759 C 0 0 0 0 0 0 5.6365 1.7673 4.2815 C 0 0 0 0 0 0 5.7060 1.9185 2.9210 C 0 0 0 0 0 0 4.7092 0.7527 2.0942 S 0 0 0 0 0 0 -2.9514 0.3679 -6.8154 H 0 0 0 0 0 0 -4.1451 1.0555 -5.6973 H 0 0 0 0 0 0 -3.7172 1.9125 -7.1722 H 0 0 0 0 0 0 -2.2157 3.6895 -6.9783 H 0 0 0 0 0 0 -0.4241 4.9161 -5.7972 H 0 0 0 0 0 0 0.6074 3.9832 -3.7809 H 0 0 0 0 0 0 -2.6221 0.2102 -3.0075 H 0 0 0 0 0 0 -2.6707 -0.4777 -4.6268 H 0 0 0 0 0 0 -1.1886 -0.5513 -3.7122 H 0 0 0 0 0 0 -0.5557 0.8205 -2.1979 H 0 0 0 0 0 0 2.4416 0.5858 -0.8010 H 0 0 0 0 0 0 1.4000 1.6428 0.1275 H 0 0 0 0 0 0 -0.6796 -2.7261 0.8125 H 0 0 0 0 0 0 0.0317 -3.9295 2.8894 H 0 0 0 0 0 0 4.6028 0.4459 5.7117 H 0 0 0 0 0 0 6.1728 2.3698 5.0008 H 0 0 0 0 0 0 6.2819 2.6347 2.3520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 M END > ZINC04326594 > -1.21319 > 0.000119316 > 1 > ZINC04326594-2570 $$$$ ZINC04326752 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.7787 8.2325 3.3702 C 0 0 0 0 0 0 -3.4927 7.7344 1.9428 C 0 0 1 0 0 0 -2.5514 8.1876 1.6240 H 0 0 0 0 0 0 -3.3442 6.1993 1.8679 C 0 0 0 0 0 0 -3.7485 5.5005 2.7967 O 0 0 0 0 0 0 -2.7703 5.7054 0.7563 N 0 0 0 0 0 0 -2.4840 4.3474 0.4330 C 0 0 0 0 0 0 -2.1364 3.4130 1.4390 C 0 0 0 0 0 0 -1.8164 2.0844 1.1085 C 0 0 0 0 0 0 -1.8272 1.6711 -0.2341 C 0 0 0 0 0 0 -2.1571 2.5874 -1.2516 C 0 0 0 0 0 0 -2.4862 3.9317 -0.9271 C 0 0 0 0 0 0 -2.8182 4.8199 -1.9797 C 0 0 0 0 0 0 -2.8172 4.3841 -3.3187 C 0 0 0 0 0 0 -2.4859 3.0530 -3.6273 C 0 0 0 0 0 0 -2.1575 2.1562 -2.5946 C 0 0 0 0 0 0 -4.5704 8.1697 1.1128 O 0 0 0 0 0 0 -4.4105 8.3395 -0.2144 C 0 0 0 0 0 0 -3.3434 8.1450 -0.8002 O 0 0 0 0 0 0 -5.6567 8.7731 -0.9066 C 0 0 0 0 0 0 -6.8790 8.9479 -0.2147 C 0 0 0 0 0 0 -8.0405 9.3560 -0.9037 C 0 0 0 0 0 0 -8.0226 9.5997 -2.2916 C 0 0 0 0 0 0 -6.7840 9.4189 -2.9765 C 0 0 0 0 0 0 -5.6197 9.0129 -2.2978 C 0 0 0 0 0 0 -6.9941 9.7759 -4.6899 S 0 0 0 0 0 0 -8.6882 10.1293 -4.3459 C 0 0 0 0 0 0 -9.0961 10.0037 -3.0787 N 0 0 0 0 0 0 -4.7281 7.8446 3.7420 H 0 0 0 0 0 0 -2.9981 7.9130 4.0615 H 0 0 0 0 0 0 -3.8273 9.3206 3.4031 H 0 0 0 0 0 0 -2.6045 6.3813 0.0220 H 0 0 0 0 0 0 -2.1033 3.7017 2.4793 H 0 0 0 0 0 0 -1.5590 1.3831 1.8888 H 0 0 0 0 0 0 -1.5787 0.6483 -0.4781 H 0 0 0 0 0 0 -3.0875 5.8444 -1.7857 H 0 0 0 0 0 0 -3.0747 5.0732 -4.1101 H 0 0 0 0 0 0 -2.4865 2.7184 -4.6546 H 0 0 0 0 0 0 -1.9069 1.1341 -2.8391 H 0 0 0 0 0 0 -6.9414 8.7691 0.8500 H 0 0 0 0 0 0 -8.9701 9.4866 -0.3719 H 0 0 0 0 0 0 -4.6991 8.8872 -2.8497 H 0 0 0 0 0 0 -9.3968 10.4373 -5.1019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 M END > ZINC04326752 > 2_S_17_4_1_3 > -5.72949 > 0.000165214 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC04326752-2571 $$$$ ZINC04334508 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.4177 3.0271 8.0093 C 0 0 0 0 0 0 1.7598 4.3296 8.4052 C 0 0 0 0 0 0 1.4155 5.3961 7.5595 C 0 0 0 0 0 0 0.7744 5.2284 6.3881 N 0 0 0 0 0 0 0.4434 3.9778 6.0025 C 0 0 0 0 0 0 0.7487 2.8471 6.7875 C 0 0 0 0 0 0 -0.2513 3.8964 4.7151 C 0 0 0 0 0 0 -0.6284 4.9236 3.8830 C 0 0 0 0 0 0 -1.2890 4.4789 2.6984 C 0 0 0 0 0 0 -1.4065 3.1163 2.6377 C 0 0 0 0 0 0 -0.7178 2.3471 4.0424 S 0 0 0 0 0 0 -2.1494 2.1789 1.3197 S 0 0 0 0 0 0 -3.2255 3.0007 0.7486 O 0 0 0 0 0 0 -2.3855 0.8080 1.7944 O 0 0 0 0 0 0 -0.9691 2.0704 0.0705 N 0 0 0 0 0 0 0.3259 1.7184 0.1490 C 0 0 0 0 0 0 1.2318 2.2297 -0.8016 C 0 0 0 0 0 0 2.5959 1.8866 -0.7420 C 0 0 0 0 0 0 3.0802 1.0227 0.2650 C 0 0 0 0 0 0 2.1651 0.5034 1.2074 C 0 0 0 0 0 0 0.8007 0.8429 1.1480 C 0 0 0 0 0 0 4.3940 0.6992 0.3202 N 0 0 0 0 0 0 5.1031 0.4100 1.5683 C 0 0 0 0 0 0 5.5233 -1.0673 1.6318 C 0 0 0 0 0 0 6.3763 -1.4393 0.4093 C 0 0 0 0 0 0 5.6360 -1.0660 -0.8847 C 0 0 0 0 0 0 5.1951 0.4084 -0.8711 C 0 0 0 0 0 0 1.6636 2.1794 8.6320 H 0 0 0 0 0 0 2.2743 4.5115 9.3373 H 0 0 0 0 0 0 1.6618 6.4121 7.8307 H 0 0 0 0 0 0 0.4771 1.8526 6.4693 H 0 0 0 0 0 0 -0.4498 5.9691 4.0910 H 0 0 0 0 0 0 -1.6529 5.1545 1.9383 H 0 0 0 0 0 0 -1.2552 2.5571 -0.7619 H 0 0 0 0 0 0 0.8965 2.8995 -1.5795 H 0 0 0 0 0 0 3.2712 2.3127 -1.4681 H 0 0 0 0 0 0 2.4939 -0.1807 1.9744 H 0 0 0 0 0 0 0.1283 0.4094 1.8731 H 0 0 0 0 0 0 5.9886 1.0454 1.6174 H 0 0 0 0 0 0 4.5029 0.6757 2.4391 H 0 0 0 0 0 0 4.6352 -1.6995 1.6687 H 0 0 0 0 0 0 6.0797 -1.2588 2.5498 H 0 0 0 0 0 0 6.6098 -2.5042 0.4191 H 0 0 0 0 0 0 7.3277 -0.9079 0.4519 H 0 0 0 0 0 0 4.7581 -1.7034 -1.0000 H 0 0 0 0 0 0 6.2720 -1.2576 -1.7494 H 0 0 0 0 0 0 4.6423 0.6168 -1.7870 H 0 0 0 0 0 0 6.0682 1.0625 -0.8802 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC04334508 > -49.2108 > 8.39129e-05 > 1 > ZINC04334508-2572 $$$$ ZINC04341978 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.9688 3.6752 -1.4312 C 0 0 0 0 0 0 -2.3068 4.8712 -1.0848 C 0 0 0 0 0 0 -1.0158 4.8161 -0.5262 C 0 0 0 0 0 0 -0.4172 3.5599 -0.3334 C 0 0 0 0 0 0 -1.0421 2.3331 -0.6797 C 0 0 0 0 0 0 -2.3450 2.4241 -1.2272 C 0 0 0 0 0 0 -0.0802 1.3249 -0.3157 C 0 0 0 0 0 0 1.0110 1.9524 0.2481 C 0 0 0 0 0 0 0.8255 3.3180 0.2192 O 0 0 0 0 0 0 2.2701 1.4393 0.8360 C 0 0 0 0 0 0 2.4555 0.2293 0.9571 O 0 0 0 0 0 0 3.1442 2.3937 1.1951 N 0 0 0 0 0 0 4.4391 2.2865 1.7743 C 0 0 0 0 0 0 5.2232 3.4603 1.8129 C 0 0 0 0 0 0 6.5130 3.4427 2.3782 C 0 0 0 0 0 0 7.0299 2.2495 2.9165 C 0 0 0 0 0 0 6.2552 1.0753 2.8917 C 0 0 0 0 0 0 4.9652 1.0912 2.3260 C 0 0 0 0 0 0 6.8871 -0.3836 3.5605 Cl 0 0 0 0 0 0 -0.2059 -0.0888 -0.4349 N 0 0 0 0 0 0 -0.8545 -0.7975 -1.3683 C 0 0 0 0 0 0 -1.4899 -0.3030 -2.2966 O 0 0 0 0 0 0 -0.7427 -2.3238 -1.2394 C 0 0 2 0 0 0 -0.1080 -2.7006 -2.0429 H 0 0 0 0 0 0 -2.0968 -3.0547 -1.2537 C 0 0 0 0 0 0 -2.0838 -3.8912 0.0177 C 0 0 0 0 0 0 -0.6037 -3.9607 0.3698 C 0 0 0 0 0 0 -0.1473 -2.6675 0.0144 O 0 0 0 0 0 0 -3.9615 3.7137 -1.8595 H 0 0 0 0 0 0 -2.7918 5.8246 -1.2454 H 0 0 0 0 0 0 -0.4934 5.7175 -0.2460 H 0 0 0 0 0 0 -2.8665 1.5194 -1.4995 H 0 0 0 0 0 0 2.8131 3.3225 0.9792 H 0 0 0 0 0 0 4.8453 4.3870 1.4046 H 0 0 0 0 0 0 7.1073 4.3447 2.3994 H 0 0 0 0 0 0 8.0187 2.2320 3.3515 H 0 0 0 0 0 0 4.4018 0.1709 2.3362 H 0 0 0 0 0 0 0.3540 -0.6671 0.1845 H 0 0 0 0 0 0 -2.9519 -2.3767 -1.2714 H 0 0 0 0 0 0 -2.1644 -3.6883 -2.1383 H 0 0 0 0 0 0 -2.6232 -3.3697 0.8096 H 0 0 0 0 0 0 -2.5366 -4.8747 -0.1105 H 0 0 0 0 0 0 -0.4287 -4.1760 1.4243 H 0 0 0 0 0 0 -0.0894 -4.7143 -0.2293 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04341978 > 23_S_28_21_25_24 > 42.3389 > 6.92921e-05 > 1 > 23_S_28_21_25_24 > 23_S_28_21_25_24 > ZINC04341978-2573 $$$$ ZINC04342135 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 5.7466 7.0215 1.3417 C 0 0 0 0 0 0 4.6233 6.0411 1.0751 C 0 0 0 0 0 0 3.3324 6.5096 0.7582 C 0 0 0 0 0 0 2.2883 5.5958 0.5135 C 0 0 0 0 0 0 2.5214 4.2050 0.5839 C 0 0 0 0 0 0 3.8184 3.7418 0.9045 C 0 0 0 0 0 0 4.8630 4.6543 1.1493 C 0 0 0 0 0 0 1.4120 3.2736 0.3235 C 0 0 0 0 0 0 1.5662 1.9980 0.3724 N 0 0 0 0 0 0 0.4953 1.2189 0.1205 N 0 0 0 0 0 0 0.5171 -0.1924 0.1369 C 0 0 0 0 0 0 -0.7447 -0.8437 -0.1630 C 0 0 0 0 0 0 -0.8977 -2.1205 -0.1993 N 0 0 0 0 0 0 0.1736 -2.9617 0.0423 N 0 0 0 0 0 0 1.4236 -2.5082 0.3854 C 0 0 0 0 0 0 2.3501 -3.2688 0.6699 O 0 0 0 0 0 0 1.5641 -1.0415 0.4043 C 0 0 0 0 0 0 3.3843 -0.3360 0.8515 Br 0 0 0 0 0 0 -0.0831 -4.3637 -0.0424 C 0 0 0 0 0 0 0.7106 -5.2135 -0.8499 C 0 0 0 0 0 0 0.4132 -6.5867 -0.9485 C 0 0 0 0 0 0 -0.6874 -7.1219 -0.2528 C 0 0 0 0 0 0 -1.4930 -6.2820 0.5392 C 0 0 0 0 0 0 -1.1957 -4.9087 0.6392 C 0 0 0 0 0 0 5.7947 7.2580 2.4049 H 0 0 0 0 0 0 6.7072 6.6034 1.0391 H 0 0 0 0 0 0 5.5954 7.9490 0.7889 H 0 0 0 0 0 0 3.1372 7.5708 0.7020 H 0 0 0 0 0 0 1.3052 5.9721 0.2714 H 0 0 0 0 0 0 4.0186 2.6807 0.9648 H 0 0 0 0 0 0 5.8467 4.2804 1.3944 H 0 0 0 0 0 0 0.4377 3.7022 0.0837 H 0 0 0 0 0 0 -0.3628 1.7169 -0.0934 H 0 0 0 0 0 0 -1.5829 -0.1759 -0.3639 H 0 0 0 0 0 0 1.5576 -4.8166 -1.3913 H 0 0 0 0 0 0 1.0323 -7.2287 -1.5582 H 0 0 0 0 0 0 -0.9137 -8.1759 -0.3279 H 0 0 0 0 0 0 -2.3400 -6.6908 1.0707 H 0 0 0 0 0 0 -1.8225 -4.2736 1.2478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 17 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC04342135 > 81.3232 > 0.000110168 > 1 > ZINC04342135-2574 $$$$ ZINC04342144 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 6.9578 6.4547 1.6311 C 0 0 0 0 0 0 5.6493 6.9037 1.3100 O 0 0 0 0 0 0 4.6759 5.9557 1.0844 C 0 0 0 0 0 0 3.3870 6.4280 0.7687 C 0 0 0 0 0 0 2.3287 5.5318 0.5221 C 0 0 0 0 0 0 2.5426 4.1391 0.5875 C 0 0 0 0 0 0 3.8340 3.6603 0.9040 C 0 0 0 0 0 0 4.8919 4.5573 1.1504 C 0 0 0 0 0 0 1.4216 3.2220 0.3262 C 0 0 0 0 0 0 1.5633 1.9450 0.3710 N 0 0 0 0 0 0 0.4851 1.1762 0.1192 N 0 0 0 0 0 0 0.4953 -0.2354 0.1319 C 0 0 0 0 0 0 -0.7726 -0.8757 -0.1661 C 0 0 0 0 0 0 -0.9359 -2.1512 -0.2052 N 0 0 0 0 0 0 0.1292 -3.0017 0.0313 N 0 0 0 0 0 0 1.3838 -2.5590 0.3719 C 0 0 0 0 0 0 2.3052 -3.3275 0.6517 O 0 0 0 0 0 0 1.5362 -1.0935 0.3941 C 0 0 0 0 0 0 3.3635 -0.4041 0.8378 Br 0 0 0 0 0 0 -0.1390 -4.4013 -0.0560 C 0 0 0 0 0 0 0.6457 -5.2555 -0.8676 C 0 0 0 0 0 0 0.3370 -6.6261 -0.9686 C 0 0 0 0 0 0 -0.7660 -7.1541 -0.2711 C 0 0 0 0 0 0 -1.5628 -6.3095 0.5249 C 0 0 0 0 0 0 -1.2541 -4.9389 0.6273 C 0 0 0 0 0 0 6.9647 5.8740 2.5545 H 0 0 0 0 0 0 7.3833 5.8566 0.8241 H 0 0 0 0 0 0 7.6077 7.3169 1.7797 H 0 0 0 0 0 0 3.2116 7.4925 0.7158 H 0 0 0 0 0 0 1.3515 5.9245 0.2824 H 0 0 0 0 0 0 4.0211 2.5967 0.9598 H 0 0 0 0 0 0 5.8592 4.1426 1.3881 H 0 0 0 0 0 0 0.4515 3.6617 0.0895 H 0 0 0 0 0 0 -0.3696 1.6817 -0.0913 H 0 0 0 0 0 0 -1.6061 -0.2008 -0.3630 H 0 0 0 0 0 0 1.4943 -4.8643 -1.4104 H 0 0 0 0 0 0 0.9491 -7.2717 -1.5815 H 0 0 0 0 0 0 -1.0010 -8.2060 -0.3482 H 0 0 0 0 0 0 -2.4116 -6.7128 1.0577 H 0 0 0 0 0 0 -1.8742 -4.3003 1.2391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC04342144 > 81.6279 > 8.21194e-05 > 1 > ZINC04342144-2575 $$$$ ZINC04348480 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.1934 12.6276 -1.2248 C 0 0 0 0 0 0 2.5789 11.8456 0.0391 C 0 0 0 0 0 0 2.2169 12.6146 1.3178 C 0 0 0 0 0 0 1.9707 10.4495 0.0375 C 0 0 0 0 0 0 0.5698 10.2748 0.0497 C 0 0 0 0 0 0 0.0131 8.9812 0.0482 C 0 0 0 0 0 0 0.8301 7.8327 0.0346 C 0 0 0 0 0 0 2.2426 8.0268 0.0224 C 0 0 0 0 0 0 2.8085 9.3152 0.0238 C 0 0 0 0 0 0 3.0539 6.4629 0.0068 S 0 0 0 0 0 0 1.4651 5.6912 0.0176 C 0 0 0 0 0 0 0.4053 6.5092 0.0318 N 0 0 0 0 0 0 1.3665 4.2782 0.0112 N 0 0 0 0 0 0 0.2861 3.4797 0.0172 C 0 0 0 0 0 0 -0.8804 3.8692 0.0301 O 0 0 0 0 0 0 0.6870 2.0806 0.0062 C 0 0 0 0 0 0 -0.2740 1.1306 0.0102 C 0 0 0 0 0 0 0.0661 -0.2918 -0.0004 C 0 0 0 0 0 0 -0.8026 -1.1633 0.0032 O 0 0 0 0 0 0 1.5129 -0.6038 -0.0155 C 0 0 0 0 0 0 1.9711 -1.9397 -0.0268 C 0 0 0 0 0 0 3.3530 -2.2119 -0.0411 C 0 0 0 0 0 0 4.2781 -1.1503 -0.0442 C 0 0 0 0 0 0 3.8222 0.1824 -0.0330 C 0 0 0 0 0 0 2.4409 0.4621 -0.0187 C 0 0 0 0 0 0 2.0339 1.7765 -0.0080 O 0 0 0 0 0 0 1.1178 12.7940 -1.2864 H 0 0 0 0 0 0 2.6792 13.6034 -1.2464 H 0 0 0 0 0 0 2.4972 12.0899 -2.1236 H 0 0 0 0 0 0 3.6646 11.7375 0.0284 H 0 0 0 0 0 0 2.7031 13.5902 1.3404 H 0 0 0 0 0 0 1.1427 12.7802 1.4010 H 0 0 0 0 0 0 2.5374 12.0677 2.2052 H 0 0 0 0 0 0 -0.0848 11.1347 0.0603 H 0 0 0 0 0 0 -1.0578 8.8494 0.0576 H 0 0 0 0 0 0 3.8827 9.4220 0.0143 H 0 0 0 0 0 0 2.2415 3.7781 0.0005 H 0 0 0 0 0 0 -1.3239 1.3878 0.0213 H 0 0 0 0 0 0 1.2621 -2.7564 -0.0244 H 0 0 0 0 0 0 3.7017 -3.2349 -0.0497 H 0 0 0 0 0 0 5.3383 -1.3588 -0.0552 H 0 0 0 0 0 0 4.5363 0.9928 -0.0355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC04348480 > -25.7036 > 0.000150253 > 1 > ZINC04348480-2576 $$$$ ZINC04348627 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 -0.6222 6.5447 1.2355 C 0 0 0 0 0 0 -1.8153 5.8170 1.3915 C 0 0 0 0 0 0 -1.9605 4.5572 0.7800 C 0 0 0 0 0 0 -0.9134 4.0061 0.0016 C 0 0 0 0 0 0 0.2871 4.7509 -0.1509 C 0 0 0 0 0 0 0.4272 6.0117 0.4653 C 0 0 0 0 0 0 1.3484 4.2380 -0.9224 C 0 0 0 0 0 0 1.2259 2.9849 -1.5468 C 0 0 0 0 0 0 0.0417 2.2413 -1.4027 C 0 0 0 0 0 0 -1.0343 2.7399 -0.6353 C 0 0 0 0 0 0 -2.3013 1.8881 -0.5292 C 0 0 0 0 0 0 -3.4385 2.3593 -1.4492 C 0 0 0 0 0 0 -4.5485 1.8505 -1.3146 O 0 0 0 0 0 0 -3.1456 3.3039 -2.3576 N 0 0 0 0 0 0 -3.9913 3.9100 -3.3095 C 0 0 0 0 0 0 -3.4366 4.8309 -4.1042 N 0 0 0 0 0 0 -4.3964 5.3339 -4.9806 C 0 0 0 0 0 0 -4.2010 6.3196 -5.9749 C 0 0 0 0 0 0 -5.2558 6.7415 -6.8083 C 0 0 0 0 0 0 -6.5533 6.1916 -6.6404 C 0 0 0 0 0 0 -6.7689 5.2013 -5.6657 C 0 0 0 0 0 0 -5.7052 4.7806 -4.8469 C 0 0 0 0 0 0 -5.7145 3.5770 -3.5607 S 0 0 0 0 0 0 -7.6110 6.6003 -7.4198 O 0 0 0 0 0 0 -7.3929 7.8237 -8.1137 C 0 0 0 0 0 0 -6.0062 7.7974 -8.7749 C 0 0 0 0 0 0 -5.0032 7.6936 -7.7702 O 0 0 0 0 0 0 -0.5119 7.5114 1.7052 H 0 0 0 0 0 0 -2.6230 6.2258 1.9815 H 0 0 0 0 0 0 -2.8935 4.0341 0.9229 H 0 0 0 0 0 0 1.3402 6.5772 0.3490 H 0 0 0 0 0 0 2.2617 4.8033 -1.0385 H 0 0 0 0 0 0 2.0426 2.5939 -2.1365 H 0 0 0 0 0 0 -0.0348 1.2796 -1.8906 H 0 0 0 0 0 0 -2.0722 0.8535 -0.7859 H 0 0 0 0 0 0 -2.6535 1.8601 0.5019 H 0 0 0 0 0 0 -2.1953 3.6437 -2.3445 H 0 0 0 0 0 0 -3.2200 6.7514 -6.1033 H 0 0 0 0 0 0 -7.7512 4.7713 -5.5397 H 0 0 0 0 0 0 -8.1713 7.9461 -8.8670 H 0 0 0 0 0 0 -7.4773 8.6629 -7.4217 H 0 0 0 0 0 0 -5.9233 6.9606 -9.4699 H 0 0 0 0 0 0 -5.8401 8.7105 -9.3467 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04348627 > 5.79156 > 0.000171079 > 1 > ZINC04348627-2577 $$$$ ZINC04348691 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 6.3025 5.9443 0.6968 C 0 0 0 0 0 0 5.0847 5.2826 0.3886 O 0 0 0 0 0 0 3.9639 6.0443 0.1247 C 0 0 0 0 0 0 3.9066 7.4381 0.3848 C 0 0 0 0 0 0 2.7324 8.1744 0.1322 C 0 0 0 0 0 0 2.6885 9.5596 0.3958 C 0 0 0 0 0 0 1.5123 10.2909 0.1390 C 0 0 0 0 0 0 0.3771 9.6405 -0.3823 C 0 0 0 0 0 0 0.4160 8.2575 -0.6463 C 0 0 0 0 0 0 1.5913 7.5219 -0.3884 C 0 0 0 0 0 0 1.6380 6.1399 -0.6486 C 0 0 0 0 0 0 2.8124 5.3949 -0.3937 C 0 0 0 0 0 0 2.8204 3.9252 -0.7071 C 0 0 0 0 0 0 3.6964 3.4281 -1.4124 O 0 0 0 0 0 0 1.8009 3.2506 -0.1562 N 0 0 0 0 0 0 1.5027 1.8761 -0.2536 C 0 0 0 0 0 0 0.4072 1.4545 0.3873 N 0 0 0 0 0 0 0.2508 0.0826 0.1957 C 0 0 0 0 0 0 -0.7849 -0.7312 0.7090 C 0 0 0 0 0 0 -0.8370 -2.1126 0.4369 C 0 0 0 0 0 0 0.1791 -2.7180 -0.3475 C 0 0 0 0 0 0 1.2129 -1.9265 -0.8785 C 0 0 0 0 0 0 1.2481 -0.5464 -0.6086 C 0 0 0 0 0 0 2.4262 0.6501 -1.1411 S 0 0 0 0 0 0 0.1722 -4.0685 -0.6102 O 0 0 0 0 0 0 -0.6816 -4.8290 0.2375 C 0 0 0 0 0 0 -2.0461 -4.1316 0.3486 C 0 0 0 0 0 0 -1.8782 -2.8526 0.9505 O 0 0 0 0 0 0 7.1039 5.2081 0.7575 H 0 0 0 0 0 0 6.5746 6.6638 -0.0768 H 0 0 0 0 0 0 6.2472 6.4503 1.6613 H 0 0 0 0 0 0 4.7568 7.9643 0.7891 H 0 0 0 0 0 0 3.5547 10.0679 0.7938 H 0 0 0 0 0 0 1.4818 11.3519 0.3407 H 0 0 0 0 0 0 -0.5239 10.2028 -0.5806 H 0 0 0 0 0 0 -0.4593 7.7676 -1.0474 H 0 0 0 0 0 0 0.7695 5.6495 -1.0645 H 0 0 0 0 0 0 1.1746 3.7896 0.4169 H 0 0 0 0 0 0 -1.5570 -0.2825 1.3154 H 0 0 0 0 0 0 1.9834 -2.3789 -1.4846 H 0 0 0 0 0 0 -0.7980 -5.8280 -0.1829 H 0 0 0 0 0 0 -0.2226 -4.9430 1.2206 H 0 0 0 0 0 0 -2.5070 -4.0215 -0.6341 H 0 0 0 0 0 0 -2.7270 -4.7233 0.9606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04348691 > 16.7293 > 9.30321e-05 > 1 > ZINC04348691-2578 $$$$ ZINC04354057 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 -8.1462 4.0564 -0.3006 C 0 0 0 0 0 0 -8.9875 2.9368 -0.1355 C 0 0 0 0 0 0 -8.4239 1.6771 0.1425 C 0 0 0 0 0 0 -7.0267 1.5703 0.2428 C 0 0 0 0 0 0 -6.1425 2.6683 0.0703 C 0 0 0 0 0 0 -6.7437 3.9228 -0.1949 C 0 0 0 0 0 0 -4.8303 2.1031 0.2544 C 0 0 0 0 0 0 -4.9750 0.7671 0.5620 C 0 0 0 0 0 0 -6.3094 0.4255 0.5326 O 0 0 0 0 0 0 -3.9938 -0.2900 0.8971 C 0 0 0 0 0 0 -2.8062 -0.0064 1.0562 O 0 0 0 0 0 0 -4.5197 -1.5201 1.0129 N 0 0 0 0 0 0 -3.8986 -2.7612 1.3222 C 0 0 0 0 0 0 -4.7600 -3.8512 1.6192 C 0 0 0 0 0 0 -4.2415 -5.1289 1.9289 C 0 0 0 0 0 0 -2.8482 -5.2872 1.9281 C 0 0 0 0 0 0 -2.0024 -4.2392 1.6345 C 0 0 0 0 0 0 -2.4903 -2.9598 1.3237 C 0 0 0 0 0 0 -0.7149 -4.6643 1.6985 O 0 0 0 0 0 0 -0.7751 -6.0233 2.0477 C 0 0 0 0 0 0 -2.1206 -6.4023 2.1875 O 0 0 0 0 0 0 -3.5690 2.7617 0.2058 N 0 0 0 0 0 0 -3.2086 3.8230 -0.5314 C 0 0 0 0 0 0 -3.9575 4.3877 -1.3248 O 0 0 0 0 0 0 -1.8026 4.2698 -0.4093 C 0 0 0 0 0 0 -1.0934 5.1536 -1.1817 C 0 0 0 0 0 0 0.2506 5.3388 -0.7388 C 0 0 0 0 0 0 0.5512 4.5965 0.3738 C 0 0 0 0 0 0 -0.8174 3.6545 0.9036 S 0 0 0 0 0 0 -8.5755 5.0264 -0.5130 H 0 0 0 0 0 0 -10.0600 3.0485 -0.2194 H 0 0 0 0 0 0 -9.0481 0.8082 0.2808 H 0 0 0 0 0 0 -6.1158 4.7910 -0.3256 H 0 0 0 0 0 0 -5.5210 -1.5278 0.8854 H 0 0 0 0 0 0 -5.8319 -3.7166 1.6161 H 0 0 0 0 0 0 -4.8920 -5.9597 2.1583 H 0 0 0 0 0 0 -1.7854 -2.1765 1.0915 H 0 0 0 0 0 0 -0.2498 -6.1821 2.9903 H 0 0 0 0 0 0 -0.3046 -6.6225 1.2673 H 0 0 0 0 0 0 -2.8103 2.3017 0.6933 H 0 0 0 0 0 0 -1.5016 5.6639 -2.0424 H 0 0 0 0 0 0 0.9367 6.0022 -1.2460 H 0 0 0 0 0 0 1.4851 4.5446 0.9156 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 M END > ZINC04354057 > 43.5362 > 0.00010856 > 1 > ZINC04354057-2579 $$$$ ZINC04354833 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -6.2349 2.4377 6.4527 C 0 0 0 0 0 0 -6.5150 3.9070 6.1836 C 0 0 0 0 0 0 -7.6824 4.4860 6.7267 C 0 0 0 0 0 0 -7.9892 5.8378 6.4821 C 0 0 0 0 0 0 -7.1314 6.6212 5.6899 C 0 0 0 0 0 0 -5.9643 6.0547 5.1470 C 0 0 0 0 0 0 -5.6429 4.7016 5.3908 C 0 0 0 0 0 0 -4.4500 4.1790 4.8326 N 0 0 0 0 0 0 -4.0791 4.1604 3.4911 C 0 0 0 0 0 0 -2.8081 3.5466 3.4848 C 0 0 0 0 0 0 -2.5227 3.2518 4.8558 C 0 0 0 0 0 0 -3.4989 3.6329 5.6449 N 0 0 0 0 0 0 -2.2175 3.4080 2.2201 C 0 0 0 0 0 0 -2.8788 3.8541 1.1404 N 0 0 0 0 0 0 -4.0745 4.4168 1.2931 C 0 0 0 0 0 0 -4.7601 4.6199 2.4113 N 0 0 0 0 0 0 -1.0114 2.8468 2.0400 N 0 0 0 0 0 0 -0.3402 2.6404 0.7709 C 0 0 0 0 0 0 1.0180 2.0013 0.9569 C 0 0 0 0 0 0 2.1059 2.7843 1.4223 C 0 0 0 0 0 0 3.3800 2.2038 1.6195 C 0 0 0 0 0 0 3.5242 0.8349 1.3438 C 0 0 0 0 0 0 2.4663 0.0705 0.8963 C 0 0 0 0 0 0 1.1916 0.6223 0.6921 C 0 0 0 0 0 0 2.8758 -1.2102 0.7139 O 0 0 0 0 0 0 4.2379 -1.2299 1.0566 C 0 0 0 0 0 0 4.6313 0.0583 1.4555 O 0 0 0 0 0 0 -7.5093 8.2767 5.3873 Cl 0 0 0 0 0 0 -5.4437 2.3356 7.1959 H 0 0 0 0 0 0 -7.1205 1.9246 6.8278 H 0 0 0 0 0 0 -5.9185 1.9299 5.5412 H 0 0 0 0 0 0 -8.3530 3.8944 7.3330 H 0 0 0 0 0 0 -8.8847 6.2752 6.8991 H 0 0 0 0 0 0 -5.3130 6.6653 4.5393 H 0 0 0 0 0 0 -1.6462 2.7827 5.2789 H 0 0 0 0 0 0 -4.5510 4.7547 0.3847 H 0 0 0 0 0 0 -0.5216 2.4995 2.8484 H 0 0 0 0 0 0 -0.2248 3.5985 0.2614 H 0 0 0 0 0 0 -0.9643 2.0172 0.1283 H 0 0 0 0 0 0 1.9607 3.8354 1.6275 H 0 0 0 0 0 0 4.2166 2.7894 1.9704 H 0 0 0 0 0 0 0.3742 0.0072 0.3458 H 0 0 0 0 0 0 4.8274 -1.5409 0.1933 H 0 0 0 0 0 0 4.3994 -1.9320 1.8755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC04354833 > -79.2205 > 0.000125416 > 1 > ZINC04354833-2580 $$$$ ZINC04355349 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 12.1303 -8.5843 0.5507 C 0 0 0 0 0 0 11.6676 -8.0001 -0.6421 C 0 0 0 0 0 0 10.6288 -7.0495 -0.6039 C 0 0 0 0 0 0 10.0325 -6.6639 0.6206 C 0 0 0 0 0 0 10.5117 -7.2641 1.8097 C 0 0 0 0 0 0 11.5501 -8.2160 1.7779 C 0 0 0 0 0 0 8.9501 -5.6548 0.6574 C 0 0 0 0 0 0 8.7630 -4.7779 1.7512 C 0 0 0 0 0 0 7.7012 -3.8551 1.6891 C 0 0 0 0 0 0 6.9029 -3.8765 0.5328 C 0 0 0 0 0 0 7.1187 -4.7313 -0.4906 N 0 0 0 0 0 0 8.1296 -5.6067 -0.4248 N 0 0 0 0 0 0 5.5470 -2.7666 0.3480 S 0 0 0 0 0 0 4.8488 -3.0985 -1.3077 C 0 0 0 0 0 0 3.6494 -2.2294 -1.6887 C 0 0 0 0 0 0 3.2073 -2.2963 -2.8326 O 0 0 0 0 0 0 3.1568 -1.4313 -0.7249 N 0 0 0 0 0 0 2.0685 -0.5159 -0.7547 C 0 0 0 0 0 0 1.0902 -0.4842 -1.7779 C 0 0 0 0 0 0 0.0320 0.4429 -1.7214 C 0 0 0 0 0 0 -0.0709 1.3427 -0.6452 C 0 0 0 0 0 0 0.9128 1.3278 0.3766 C 0 0 0 0 0 0 1.9625 0.3912 0.3216 C 0 0 0 0 0 0 0.8598 2.2077 1.4340 O 0 0 0 0 0 0 -0.0026 3.3214 1.2281 C 0 0 0 0 0 0 -1.3431 2.8337 0.6567 C 0 0 0 0 0 0 -1.1259 2.2255 -0.6115 O 0 0 0 0 0 0 12.9257 -9.3154 0.5232 H 0 0 0 0 0 0 12.1071 -8.2805 -1.5886 H 0 0 0 0 0 0 10.2850 -6.6091 -1.5295 H 0 0 0 0 0 0 10.0736 -7.0066 2.7623 H 0 0 0 0 0 0 11.8993 -8.6668 2.6957 H 0 0 0 0 0 0 9.4187 -4.8023 2.6073 H 0 0 0 0 0 0 7.5076 -3.1581 2.4897 H 0 0 0 0 0 0 4.5454 -4.1443 -1.3638 H 0 0 0 0 0 0 5.6291 -2.9554 -2.0560 H 0 0 0 0 0 0 3.6839 -1.4742 0.1355 H 0 0 0 0 0 0 1.1205 -1.1663 -2.6140 H 0 0 0 0 0 0 -0.7120 0.4566 -2.5038 H 0 0 0 0 0 0 2.6952 0.3889 1.1147 H 0 0 0 0 0 0 -0.1572 3.8292 2.1801 H 0 0 0 0 0 0 0.4697 4.0363 0.5528 H 0 0 0 0 0 0 -1.8173 2.1211 1.3332 H 0 0 0 0 0 0 -2.0312 3.6701 0.5337 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC04355349 > 22.6478 > 0.000139826 > 1 > ZINC04355349-2581 $$$$ ZINC04356020 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 13.5960 0.3858 5.2187 C 0 0 0 0 0 0 12.4180 -0.5590 5.3357 C 0 0 0 0 0 0 11.6007 -0.8146 4.2182 C 0 0 0 0 0 0 10.5057 -1.6929 4.3303 C 0 0 0 0 0 0 10.2005 -2.3311 5.5558 C 0 0 0 0 0 0 11.0312 -2.0614 6.6688 C 0 0 0 0 0 0 12.1294 -1.1855 6.5633 C 0 0 0 0 0 0 9.0377 -3.2377 5.6764 C 0 0 0 0 0 0 8.2820 -3.3491 6.8666 C 0 0 0 0 0 0 7.1791 -4.2245 6.8755 C 0 0 0 0 0 0 6.9161 -4.9284 5.6891 C 0 0 0 0 0 0 7.6788 -4.8086 4.5783 N 0 0 0 0 0 0 8.7162 -3.9636 4.5720 N 0 0 0 0 0 0 5.5235 -5.9946 5.5487 S 0 0 0 0 0 0 4.9426 -5.8580 3.8276 C 0 0 0 0 0 0 4.4833 -4.4472 3.4520 C 0 0 0 0 0 0 3.2840 -4.1814 3.4702 O 0 0 0 0 0 0 5.4555 -3.5768 3.1293 N 0 0 0 0 0 0 5.3768 -2.1997 2.7902 C 0 0 0 0 0 0 4.1760 -1.5486 2.3848 C 0 0 0 0 0 0 4.1743 -0.1738 2.0547 C 0 0 0 0 0 0 5.3895 0.5229 2.1332 C 0 0 0 0 0 0 6.5566 -0.1026 2.5150 C 0 0 0 0 0 0 6.5863 -1.4653 2.8468 C 0 0 0 0 0 0 7.5783 0.7908 2.5032 O 0 0 0 0 0 0 7.0135 2.0122 2.0999 C 0 0 0 0 0 0 5.6397 1.8301 1.8695 O 0 0 0 0 0 0 14.3904 0.1067 5.9115 H 0 0 0 0 0 0 14.0098 0.3688 4.2100 H 0 0 0 0 0 0 13.2843 1.4056 5.4452 H 0 0 0 0 0 0 11.8069 -0.3397 3.2696 H 0 0 0 0 0 0 9.8909 -1.8740 3.4606 H 0 0 0 0 0 0 10.8369 -2.5375 7.6183 H 0 0 0 0 0 0 12.7493 -0.9989 7.4285 H 0 0 0 0 0 0 8.5245 -2.7643 7.7402 H 0 0 0 0 0 0 6.5488 -4.3381 7.7443 H 0 0 0 0 0 0 4.1077 -6.5455 3.6913 H 0 0 0 0 0 0 5.7295 -6.1865 3.1482 H 0 0 0 0 0 0 6.3954 -3.9406 3.2459 H 0 0 0 0 0 0 3.2420 -2.0852 2.3142 H 0 0 0 0 0 0 3.2672 0.3257 1.7493 H 0 0 0 0 0 0 7.5156 -1.9286 3.1405 H 0 0 0 0 0 0 7.4957 2.3538 1.1833 H 0 0 0 0 0 0 7.1570 2.7580 2.8827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC04356020 > 20.2832 > 0.000101177 > 1 > ZINC04356020-2582 $$$$ ZINC04356388 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 10.5441 -7.2435 1.8090 C 0 0 0 0 0 0 11.5987 -8.1776 1.7645 C 0 0 0 0 0 0 12.1831 -8.5226 0.5334 C 0 0 0 0 0 0 11.7101 -7.9336 -0.6518 C 0 0 0 0 0 0 10.6552 -7.0006 -0.6029 C 0 0 0 0 0 0 10.0533 -6.6384 0.6268 C 0 0 0 0 0 0 8.9523 -5.6492 0.6751 C 0 0 0 0 0 0 8.7445 -4.7914 1.7801 C 0 0 0 0 0 0 7.6654 -3.8883 1.7260 C 0 0 0 0 0 0 6.8713 -3.9097 0.5667 C 0 0 0 0 0 0 7.1086 -4.7455 -0.4677 N 0 0 0 0 0 0 8.1359 -5.6020 -0.4097 N 0 0 0 0 0 0 5.4970 -2.8215 0.3900 S 0 0 0 0 0 0 4.7314 -3.2362 -1.2164 C 0 0 0 0 0 0 3.4966 -2.4086 -1.5766 C 0 0 0 0 0 0 2.8538 -2.7076 -2.5794 O 0 0 0 0 0 0 3.1917 -1.3939 -0.7485 N 0 0 0 0 0 0 2.1252 -0.4543 -0.7991 C 0 0 0 0 0 0 1.3211 -0.2332 -1.9435 C 0 0 0 0 0 0 0.2883 0.7234 -1.9127 C 0 0 0 0 0 0 0.0454 1.4730 -0.7476 C 0 0 0 0 0 0 0.8668 1.2809 0.3927 C 0 0 0 0 0 0 1.8907 0.3151 0.3609 C 0 0 0 0 0 0 0.6802 2.0161 1.5417 O 0 0 0 0 0 0 -0.1206 3.1807 1.3708 C 0 0 0 0 0 0 -1.3719 2.8287 0.5512 C 0 0 0 0 0 0 -0.9816 2.3887 -0.7446 O 0 0 0 0 0 0 13.1963 -9.4181 0.4906 F 0 0 0 0 0 0 10.1038 -7.0049 2.7654 H 0 0 0 0 0 0 11.9612 -8.6353 2.6730 H 0 0 0 0 0 0 12.1576 -8.1998 -1.5981 H 0 0 0 0 0 0 10.3042 -6.5570 -1.5240 H 0 0 0 0 0 0 9.3965 -4.8143 2.6392 H 0 0 0 0 0 0 7.4550 -3.2060 2.5351 H 0 0 0 0 0 0 4.4502 -4.2899 -1.2132 H 0 0 0 0 0 0 5.4711 -3.1092 -2.0075 H 0 0 0 0 0 0 3.8048 -1.3345 0.0519 H 0 0 0 0 0 0 1.4753 -0.7817 -2.8603 H 0 0 0 0 0 0 -0.3262 0.8783 -2.7870 H 0 0 0 0 0 0 2.4977 0.1761 1.2430 H 0 0 0 0 0 0 -0.4035 3.5618 2.3520 H 0 0 0 0 0 0 0.4602 3.9604 0.8759 H 0 0 0 0 0 0 -1.9549 2.0511 1.0470 H 0 0 0 0 0 0 -2.0173 3.7010 0.4484 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC04356388 > 19.7478 > 0.000106032 > 1 > ZINC04356388-2583 $$$$ ZINC04356680 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.2960 3.0955 6.9858 C 0 0 0 0 0 0 -2.5824 2.8111 5.6797 C 0 0 0 0 0 0 -2.7814 1.5894 5.0057 C 0 0 0 0 0 0 -2.1136 1.3349 3.7923 C 0 0 0 0 0 0 -1.2347 2.2917 3.2406 C 0 0 0 0 0 0 -1.0462 3.5215 3.9186 C 0 0 0 0 0 0 -1.7146 3.7767 5.1312 C 0 0 0 0 0 0 -1.5266 4.9562 5.7698 F 0 0 0 0 0 0 -0.6113 1.9613 2.0052 N 0 0 0 0 0 0 0.4424 2.5254 1.3891 C 0 0 0 0 0 0 1.0792 3.4769 1.8326 O 0 0 0 0 0 0 0.8603 1.9133 0.0513 C 0 0 0 0 0 0 -0.0205 0.3778 -0.4026 S 0 0 0 0 0 0 0.6439 -0.1188 -1.9572 C 0 0 0 0 0 0 0.2143 -1.3024 -2.5816 C 0 0 0 0 0 0 0.7993 -1.6204 -3.8224 C 0 0 0 0 0 0 1.7680 -0.7352 -4.3494 C 0 0 0 0 0 0 2.1263 0.3899 -3.6776 N 0 0 0 0 0 0 1.5743 0.6979 -2.4974 N 0 0 0 0 0 0 2.4425 -0.9712 -5.6446 C 0 0 0 0 0 0 1.7678 -1.6366 -6.7077 C 0 0 0 0 0 0 2.4000 -1.8814 -7.9486 C 0 0 0 0 0 0 3.7238 -1.4472 -8.1035 C 0 0 0 0 0 0 4.3926 -0.8016 -7.0869 C 0 0 0 0 0 0 3.7828 -0.5484 -5.8487 C 0 0 0 0 0 0 5.6490 -0.4916 -7.4950 O 0 0 0 0 0 0 5.7506 -0.9595 -8.8155 C 0 0 0 0 0 0 4.5363 -1.5628 -9.1836 O 0 0 0 0 0 0 -3.9329 3.9743 6.8814 H 0 0 0 0 0 0 -3.9178 2.2560 7.2968 H 0 0 0 0 0 0 -2.5695 3.2941 7.7743 H 0 0 0 0 0 0 -3.4461 0.8427 5.4150 H 0 0 0 0 0 0 -2.2802 0.3917 3.2920 H 0 0 0 0 0 0 -0.3999 4.2929 3.5295 H 0 0 0 0 0 0 -0.9713 1.1523 1.5197 H 0 0 0 0 0 0 1.9313 1.7105 0.0851 H 0 0 0 0 0 0 0.7045 2.6583 -0.7295 H 0 0 0 0 0 0 -0.5285 -1.9379 -2.1249 H 0 0 0 0 0 0 0.5200 -2.5216 -4.3455 H 0 0 0 0 0 0 0.7441 -1.9556 -6.5810 H 0 0 0 0 0 0 1.8847 -2.3823 -8.7547 H 0 0 0 0 0 0 4.3315 -0.0403 -5.0688 H 0 0 0 0 0 0 5.9616 -0.1237 -9.4837 H 0 0 0 0 0 0 6.5585 -1.6889 -8.8842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04356680 > 23.044 > 0.00010714 > 1 > ZINC04356680-2584 $$$$ ZINC04357741 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.6021 -0.4829 -1.4349 C 0 0 0 0 0 0 1.8402 0.1446 -0.2799 C 0 0 0 0 0 0 1.4201 -0.6898 0.7759 C 0 0 0 0 0 0 0.7012 -0.1591 1.8593 C 0 0 0 0 0 0 0.3956 1.2115 1.8965 C 0 0 0 0 0 0 0.8183 2.0690 0.8537 C 0 0 0 0 0 0 1.5438 1.5333 -0.2439 C 0 0 0 0 0 0 1.9935 2.4609 -1.3700 C 0 0 0 0 0 0 0.5025 3.4561 0.8347 N 0 0 0 0 0 0 0.1685 4.2876 1.8365 C 0 0 0 0 0 0 0.0616 3.9564 3.0147 O 0 0 0 0 0 0 -0.0850 5.7453 1.4504 C 0 0 0 0 0 0 0.4324 6.1925 -0.2445 S 0 0 0 0 0 0 0.0532 7.9031 -0.4303 C 0 0 0 0 0 0 0.3917 8.5938 -1.6075 C 0 0 0 0 0 0 0.0487 9.9584 -1.6704 C 0 0 0 0 0 0 -0.6053 10.5254 -0.5543 C 0 0 0 0 0 0 -0.8997 9.7902 0.5485 N 0 0 0 0 0 0 -0.5750 8.4921 0.6121 N 0 0 0 0 0 0 -1.0064 11.9306 -0.5116 C 0 0 0 0 0 0 -1.6370 12.6873 0.4393 C 0 0 0 0 0 0 -1.7549 14.0007 -0.0955 C 0 0 0 0 0 0 -1.1871 13.9524 -1.3367 C 0 0 0 0 0 0 -0.7264 12.6996 -1.6059 O 0 0 0 0 0 0 2.1098 -0.2664 -2.3832 H 0 0 0 0 0 0 3.6226 -0.1009 -1.4711 H 0 0 0 0 0 0 2.6578 -1.5671 -1.3339 H 0 0 0 0 0 0 1.6430 -1.7470 0.7609 H 0 0 0 0 0 0 0.3764 -0.8039 2.6626 H 0 0 0 0 0 0 -0.1751 1.5817 2.7347 H 0 0 0 0 0 0 1.1345 2.7650 -1.9683 H 0 0 0 0 0 0 2.4655 3.3559 -0.9636 H 0 0 0 0 0 0 2.7218 2.0082 -2.0396 H 0 0 0 0 0 0 0.6105 3.9202 -0.0543 H 0 0 0 0 0 0 -1.1499 5.9494 1.5653 H 0 0 0 0 0 0 0.4385 6.3864 2.1605 H 0 0 0 0 0 0 0.8924 8.0970 -2.4241 H 0 0 0 0 0 0 0.2776 10.5522 -2.5421 H 0 0 0 0 0 0 -1.9692 12.3267 1.4025 H 0 0 0 0 0 0 -2.1986 14.8694 0.3694 H 0 0 0 0 0 0 -1.0344 14.6804 -2.1210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 M END > ZINC04357741 > 10.0672 > 0.000108048 > 1 > ZINC04357741-2585 $$$$ ZINC04357879 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 3.5775 11.9460 0.0211 C 0 0 0 0 0 0 3.0502 10.5283 0.1084 C 0 0 0 0 0 0 1.7610 10.2838 0.6227 C 0 0 0 0 0 0 1.2715 8.9659 0.7067 C 0 0 0 0 0 0 2.0488 7.8666 0.2850 C 0 0 0 0 0 0 3.3510 8.1368 -0.2299 C 0 0 0 0 0 0 3.8496 9.4492 -0.3181 C 0 0 0 0 0 0 4.1317 6.6265 -0.6886 S 0 0 0 0 0 0 2.6696 5.7724 -0.1605 C 0 0 0 0 0 0 1.6741 6.5254 0.3194 N 0 0 0 0 0 0 2.4504 4.3789 -0.1952 N 0 0 0 0 0 0 3.2693 3.4049 -0.6218 C 0 0 0 0 0 0 4.3968 3.5930 -1.0715 O 0 0 0 0 0 0 2.7395 1.9731 -0.5315 C 0 0 0 0 0 0 1.0531 1.8144 0.1519 S 0 0 0 0 0 0 0.6871 0.0912 0.1482 C 0 0 0 0 0 0 -0.5502 -0.3850 0.6171 C 0 0 0 0 0 0 -0.7570 -1.7776 0.5773 C 0 0 0 0 0 0 0.2868 -2.5845 0.0729 C 0 0 0 0 0 0 1.4557 -2.0480 -0.3623 N 0 0 0 0 0 0 1.6561 -0.7240 -0.3260 N 0 0 0 0 0 0 0.1801 -4.0399 -0.0139 C 0 0 0 0 0 0 1.0400 -5.0089 -0.4569 C 0 0 0 0 0 0 0.3719 -6.2545 -0.2926 C 0 0 0 0 0 0 -0.8502 -5.9571 0.2397 C 0 0 0 0 0 0 -0.9834 -4.6134 0.4157 O 0 0 0 0 0 0 4.2508 12.0611 -0.8290 H 0 0 0 0 0 0 2.7622 12.6601 -0.1003 H 0 0 0 0 0 0 4.1241 12.2018 0.9292 H 0 0 0 0 0 0 1.1423 11.1056 0.9554 H 0 0 0 0 0 0 0.2846 8.7802 1.0999 H 0 0 0 0 0 0 4.8417 9.6139 -0.7122 H 0 0 0 0 0 0 1.5544 4.0665 0.1474 H 0 0 0 0 0 0 3.4274 1.3907 0.0823 H 0 0 0 0 0 0 2.7601 1.5358 -1.5303 H 0 0 0 0 0 0 -1.3049 0.2900 0.9901 H 0 0 0 0 0 0 -1.6822 -2.2147 0.9207 H 0 0 0 0 0 0 2.0304 -4.8297 -0.8504 H 0 0 0 0 0 0 0.7393 -7.2418 -0.5335 H 0 0 0 0 0 0 -1.7030 -6.5501 0.5390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 M END > ZINC04357879 > -5.59646 > 0.000121485 > 1 > ZINC04357879-2586 $$$$ ZINC04357931 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.9774 6.4129 -0.2266 C 0 0 0 0 0 0 -1.3774 5.4490 0.7764 C 0 0 0 0 0 0 -0.0032 5.1475 0.7368 C 0 0 0 0 0 0 0.5516 4.2543 1.6718 C 0 0 0 0 0 0 -0.2630 3.6502 2.6616 C 0 0 0 0 0 0 -1.6426 3.9553 2.7006 C 0 0 0 0 0 0 -2.1951 4.8555 1.7578 C 0 0 0 0 0 0 -2.3873 3.3100 3.7229 N 0 0 0 0 0 0 -3.6929 3.3586 4.0337 C 0 0 0 0 0 0 -4.5304 4.0279 3.4338 O 0 0 0 0 0 0 -4.1441 2.5106 5.2243 C 0 0 0 0 0 0 -2.8228 1.5430 6.0340 S 0 0 0 0 0 0 -3.5976 0.6689 7.3522 C 0 0 0 0 0 0 -2.8540 -0.1844 8.1866 C 0 0 0 0 0 0 -3.5540 -0.8436 9.2158 C 0 0 0 0 0 0 -4.9402 -0.5990 9.3309 C 0 0 0 0 0 0 -5.5886 0.2412 8.4841 N 0 0 0 0 0 0 -4.9262 0.8699 7.5040 N 0 0 0 0 0 0 -5.7641 -1.2290 10.3612 C 0 0 0 0 0 0 -7.0973 -1.1472 10.6621 C 0 0 0 0 0 0 -7.3165 -1.9967 11.7824 C 0 0 0 0 0 0 -6.0997 -2.5377 12.0864 C 0 0 0 0 0 0 -5.1437 -2.0809 11.2310 O 0 0 0 0 0 0 0.2099 2.7652 3.6115 O 0 0 0 0 0 0 1.5914 2.4375 3.5959 C 0 0 0 0 0 0 -2.9930 6.1146 -0.4891 H 0 0 0 0 0 0 -2.0134 7.4182 0.1935 H 0 0 0 0 0 0 -1.3889 6.4434 -1.1439 H 0 0 0 0 0 0 0.6324 5.6006 -0.0104 H 0 0 0 0 0 0 1.6086 4.0501 1.6069 H 0 0 0 0 0 0 -3.2443 5.1066 1.7689 H 0 0 0 0 0 0 -1.8341 2.7054 4.3157 H 0 0 0 0 0 0 -4.6018 3.1713 5.9611 H 0 0 0 0 0 0 -4.9239 1.8291 4.8831 H 0 0 0 0 0 0 -1.7941 -0.3248 8.0409 H 0 0 0 0 0 0 -3.0486 -1.5135 9.8945 H 0 0 0 0 0 0 -7.8194 -0.5435 10.1310 H 0 0 0 0 0 0 -8.2461 -2.1872 12.2993 H 0 0 0 0 0 0 -5.7535 -3.2300 12.8408 H 0 0 0 0 0 0 1.8026 1.7328 4.4001 H 0 0 0 0 0 0 2.2123 3.3194 3.7595 H 0 0 0 0 0 0 1.8777 1.9612 2.6573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04357931 > 8.39159 > 0.000104331 > 1 > ZINC04357931-2587 $$$$ ZINC04357936 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.0516 2.7052 7.1429 C 0 0 0 0 0 0 -2.4123 2.5362 5.7795 C 0 0 0 0 0 0 -2.3700 1.2710 5.1599 C 0 0 0 0 0 0 -1.7738 1.1244 3.8925 C 0 0 0 0 0 0 -1.2068 2.2353 3.2317 C 0 0 0 0 0 0 -1.2607 3.5060 3.8562 C 0 0 0 0 0 0 -1.8577 3.6530 5.1228 C 0 0 0 0 0 0 -1.9035 4.8730 5.7093 F 0 0 0 0 0 0 -0.6370 2.0032 1.9488 N 0 0 0 0 0 0 0.1858 2.7727 1.2147 C 0 0 0 0 0 0 0.6081 3.8709 1.5657 O 0 0 0 0 0 0 0.6168 2.2125 -0.1415 C 0 0 0 0 0 0 0.0926 0.4925 -0.4672 S 0 0 0 0 0 0 0.7137 0.0922 -2.0670 C 0 0 0 0 0 0 0.5207 -1.1875 -2.6172 C 0 0 0 0 0 0 1.0502 -1.4187 -3.9017 C 0 0 0 0 0 0 1.7296 -0.3550 -4.5355 C 0 0 0 0 0 0 1.8743 0.8553 -3.9372 N 0 0 0 0 0 0 1.3722 1.0789 -2.7156 N 0 0 0 0 0 0 2.3181 -0.4839 -5.8675 C 0 0 0 0 0 0 3.0084 0.3883 -6.6658 C 0 0 0 0 0 0 3.3271 -0.3158 -7.8606 C 0 0 0 0 0 0 2.8080 -1.5697 -7.7067 C 0 0 0 0 0 0 2.1903 -1.6890 -6.4990 O 0 0 0 0 0 0 -3.4207 1.7579 7.5356 H 0 0 0 0 0 0 -2.3262 3.1095 7.8495 H 0 0 0 0 0 0 -3.8891 3.4006 7.0805 H 0 0 0 0 0 0 -2.7941 0.4081 5.6524 H 0 0 0 0 0 0 -1.7520 0.1455 3.4354 H 0 0 0 0 0 0 -0.8586 4.3895 3.3851 H 0 0 0 0 0 0 -0.8315 1.1081 1.5235 H 0 0 0 0 0 0 1.7039 2.2700 -0.2079 H 0 0 0 0 0 0 0.2180 2.8610 -0.9221 H 0 0 0 0 0 0 -0.0097 -1.9558 -2.0762 H 0 0 0 0 0 0 0.9410 -2.3767 -4.3867 H 0 0 0 0 0 0 3.2495 1.4100 -6.4089 H 0 0 0 0 0 0 3.8674 0.0493 -8.7223 H 0 0 0 0 0 0 2.7883 -2.4551 -8.3265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 M END > ZINC04357936 > 14.3219 > 6.3724e-05 > 1 > ZINC04357936-2588 $$$$ ZINC04358041 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.1793 2.7835 7.0882 C 0 0 0 0 0 0 -2.4965 2.5934 5.7496 C 0 0 0 0 0 0 -1.7444 3.6416 5.1835 C 0 0 0 0 0 0 -1.1050 3.4672 3.9409 C 0 0 0 0 0 0 -1.2056 2.2348 3.2511 C 0 0 0 0 0 0 -1.9660 1.1921 3.8225 C 0 0 0 0 0 0 -2.6050 1.3671 5.0650 C 0 0 0 0 0 0 -0.6043 1.9788 1.9886 N 0 0 0 0 0 0 0.3328 2.6679 1.3138 C 0 0 0 0 0 0 0.8621 3.7025 1.7112 O 0 0 0 0 0 0 0.7575 2.0956 -0.0395 C 0 0 0 0 0 0 0.0304 0.4716 -0.4553 S 0 0 0 0 0 0 0.6772 0.0415 -2.0368 C 0 0 0 0 0 0 0.3413 -1.1783 -2.6471 C 0 0 0 0 0 0 0.9048 -1.4370 -3.9120 C 0 0 0 0 0 0 1.7628 -0.4650 -4.4827 C 0 0 0 0 0 0 2.0314 0.6918 -3.8157 N 0 0 0 0 0 0 1.4997 0.9458 -2.6122 N 0 0 0 0 0 0 2.4089 -0.6426 -5.8144 C 0 0 0 0 0 0 3.2658 0.3273 -6.3824 C 0 0 0 0 0 0 3.8402 0.0939 -7.6413 C 0 0 0 0 0 0 3.5422 -1.1071 -8.3022 C 0 0 0 0 0 0 2.6827 -2.0197 -7.6728 C 0 0 0 0 0 0 2.1309 -1.7979 -6.4657 N 0 0 0 0 0 0 -4.0745 2.1655 7.1614 H 0 0 0 0 0 0 -2.5030 2.5073 7.8974 H 0 0 0 0 0 0 -3.4767 3.8231 7.2286 H 0 0 0 0 0 0 -1.6530 4.5876 5.6971 H 0 0 0 0 0 0 -0.5477 4.2988 3.5375 H 0 0 0 0 0 0 -2.0629 0.2436 3.3149 H 0 0 0 0 0 0 -3.1777 0.5553 5.4893 H 0 0 0 0 0 0 -0.8853 1.1275 1.5244 H 0 0 0 0 0 0 1.8446 2.0099 -0.0502 H 0 0 0 0 0 0 0.4895 2.8147 -0.8141 H 0 0 0 0 0 0 -0.3187 -1.8835 -2.1660 H 0 0 0 0 0 0 0.6878 -2.3559 -4.4354 H 0 0 0 0 0 0 3.4800 1.2450 -5.8531 H 0 0 0 0 0 0 4.4976 0.8237 -8.0910 H 0 0 0 0 0 0 3.9627 -1.3268 -9.2723 H 0 0 0 0 0 0 2.4308 -2.9546 -8.1514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 M END > ZINC04358041 > -9.67101 > 7.27641e-05 > 1 > ZINC04358041-2589 $$$$ ZINC04360685 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.1388 3.8409 -9.3970 C 0 0 0 0 0 0 -2.9266 2.9938 -8.2916 C 0 0 0 0 0 0 -2.6675 3.5316 -7.0119 C 0 0 0 0 0 0 -2.6257 4.9380 -6.8645 C 0 0 0 0 0 0 -2.8396 5.7798 -7.9738 C 0 0 0 0 0 0 -3.0988 5.2453 -9.2549 C 0 0 0 0 0 0 -3.3211 6.1308 -10.4140 C 0 0 0 0 0 0 -2.7508 5.8338 -11.6727 C 0 0 0 0 0 0 -2.9593 6.6773 -12.7815 C 0 0 0 0 0 0 -3.7472 7.8355 -12.6438 C 0 0 0 0 0 0 -4.3221 8.1445 -11.3987 C 0 0 0 0 0 0 -4.1092 7.2978 -10.2938 C 0 0 0 0 0 0 -3.9584 8.6616 -13.7070 O 0 0 0 0 0 0 -2.4471 2.6083 -5.8610 C 0 0 0 0 0 0 -2.4630 1.3803 -5.9597 O 0 0 0 0 0 0 -2.2312 3.2569 -4.7040 O 0 0 0 0 0 0 -2.0064 2.5104 -3.5184 C 0 0 0 0 0 0 -1.7888 3.3962 -2.3029 C 0 0 0 0 0 0 -2.3882 4.6737 -2.2329 C 0 0 0 0 0 0 -2.1997 5.4887 -1.1008 C 0 0 0 0 0 0 -1.4220 5.0285 -0.0227 C 0 0 0 0 0 0 -0.8388 3.7484 -0.0815 C 0 0 0 0 0 0 -1.0089 2.9313 -1.2203 C 0 0 0 0 0 0 -0.4414 1.6779 -1.2726 O 0 0 0 0 0 0 0.5302 1.4020 -0.3069 C 0 0 0 0 0 0 0.1403 1.8023 0.9686 O 0 0 0 0 0 0 -0.0065 3.2112 1.0611 C 0 0 0 0 0 0 -2.9264 7.0507 -1.0334 Cl 0 0 0 0 0 0 -3.3450 3.4022 -10.3623 H 0 0 0 0 0 0 -2.9667 1.9223 -8.4311 H 0 0 0 0 0 0 -2.4269 5.3889 -5.9030 H 0 0 0 0 0 0 -2.7935 6.8506 -7.8372 H 0 0 0 0 0 0 -2.1364 4.9534 -11.7904 H 0 0 0 0 0 0 -2.5078 6.4252 -13.7294 H 0 0 0 0 0 0 -4.9295 9.0313 -11.2907 H 0 0 0 0 0 0 -4.5664 7.5461 -9.3474 H 0 0 0 0 0 0 -3.5361 8.3749 -14.5014 H 0 0 0 0 0 0 -1.1342 1.8705 -3.6601 H 0 0 0 0 0 0 -2.8589 1.8578 -3.3250 H 0 0 0 0 0 0 -2.9961 5.0364 -3.0487 H 0 0 0 0 0 0 -1.2838 5.6530 0.8475 H 0 0 0 0 0 0 0.6874 0.3229 -0.2896 H 0 0 0 0 0 0 1.4749 1.8733 -0.5865 H 0 0 0 0 0 0 0.9743 3.6886 1.0455 H 0 0 0 0 0 0 -0.4745 3.4584 2.0144 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04360685 > 3.257 > 0.000105579 > 1 > ZINC04360685-2590 $$$$ ZINC04363624 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.4039 6.0275 3.1533 C 0 0 0 0 0 0 -0.7028 5.0554 2.3997 O 0 0 0 0 0 0 -1.3875 4.2241 1.5984 C 0 0 0 0 0 0 -2.6163 4.2242 1.5123 O 0 0 0 0 0 0 -0.5639 3.2405 0.8746 C 0 0 0 0 0 0 -0.9911 2.0802 0.2885 C 0 0 0 0 0 0 0.1357 1.4241 -0.2730 C 0 0 0 0 0 0 1.2259 2.2185 -0.0641 C 0 0 0 0 0 0 0.8175 3.3414 0.6564 N 0 0 0 0 0 0 1.6837 4.3815 1.0710 C 0 0 0 0 0 0 2.5682 4.1724 2.1495 C 0 0 0 0 0 0 3.4329 5.2064 2.5599 C 0 0 0 0 0 0 3.4139 6.4470 1.8938 C 0 0 0 0 0 0 2.5311 6.6569 0.8173 C 0 0 0 0 0 0 1.6648 5.6253 0.4060 C 0 0 0 0 0 0 4.2456 7.4383 2.2890 F 0 0 0 0 0 0 2.5979 1.9975 -0.4082 C 0 0 0 0 0 0 3.3836 2.6125 -1.3160 C 0 0 0 0 0 0 4.7966 2.3730 -1.5829 C 0 0 0 0 0 0 5.7223 1.4846 -1.0065 C 0 0 0 0 0 0 7.0484 1.5011 -1.4981 C 0 0 0 0 0 0 7.4243 2.3878 -2.5386 C 0 0 0 0 0 0 6.4809 3.2741 -3.1069 C 0 0 0 0 0 0 5.1719 3.2357 -2.5989 C 0 0 0 0 0 0 4.0566 3.9885 -2.9722 N 0 0 0 0 0 0 2.9714 3.6597 -2.2561 C 0 0 0 0 0 0 1.8675 4.1740 -2.4157 O 0 0 0 0 0 0 -2.1063 5.5541 3.8405 H 0 0 0 0 0 0 -0.7013 6.6211 3.7379 H 0 0 0 0 0 0 -1.9578 6.7012 2.4982 H 0 0 0 0 0 0 -2.0151 1.7350 0.2843 H 0 0 0 0 0 0 0.1441 0.4771 -0.7930 H 0 0 0 0 0 0 2.5801 3.2201 2.6586 H 0 0 0 0 0 0 4.1123 5.0521 3.3847 H 0 0 0 0 0 0 2.5220 7.6083 0.3070 H 0 0 0 0 0 0 0.9918 5.7787 -0.4258 H 0 0 0 0 0 0 3.0698 1.2401 0.1977 H 0 0 0 0 0 0 5.4324 0.8108 -0.2139 H 0 0 0 0 0 0 7.7828 0.8302 -1.0756 H 0 0 0 0 0 0 8.4422 2.3861 -2.9013 H 0 0 0 0 0 0 6.7607 3.9517 -3.9002 H 0 0 0 0 0 0 4.0634 4.6823 -3.7014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 M END > ZINC04363624 > 26.2225 > 0.000111076 > 1 > ZINC04363624-2591 $$$$ ZINC04368855 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -9.4780 8.3765 -5.8267 C 0 0 0 0 0 0 -8.1389 7.7851 -6.1029 C 0 0 0 0 0 0 -7.2896 7.8297 -7.1731 C 0 0 0 0 0 0 -6.1561 7.0490 -6.8125 C 0 0 0 0 0 0 -6.3931 6.5833 -5.5496 C 0 0 0 0 0 0 -7.6032 7.0282 -5.1048 O 0 0 0 0 0 0 -5.6233 5.7425 -4.6435 C 0 0 0 0 0 0 -5.9799 5.3110 -3.3358 C 0 0 0 0 0 0 -4.9077 4.5532 -2.9527 C 0 0 0 0 0 0 -3.9780 4.5388 -3.9820 N 0 0 0 0 0 0 -4.4381 5.2782 -5.0200 N 0 0 0 0 0 0 -2.7170 3.9025 -4.0904 C 0 0 0 0 0 0 -1.7630 3.9999 -3.0534 C 0 0 0 0 0 0 -0.5078 3.3728 -3.1839 C 0 0 0 0 0 0 -0.1961 2.6552 -4.3539 C 0 0 0 0 0 0 -1.1373 2.5662 -5.3964 C 0 0 0 0 0 0 -2.3934 3.1914 -5.2667 C 0 0 0 0 0 0 1.0105 2.0553 -4.4782 F 0 0 0 0 0 0 -4.8351 3.8162 -1.6674 C 0 0 0 0 0 0 -4.1438 2.8109 -1.5240 O 0 0 0 0 0 0 -5.5340 4.3501 -0.6578 N 0 0 0 0 0 0 -5.5965 3.7892 0.6848 C 0 0 0 0 0 0 -6.1441 4.7702 1.7096 C 0 0 0 0 0 0 -5.6661 6.0930 1.7925 C 0 0 0 0 0 0 -6.2001 6.9458 2.7724 C 0 0 0 0 0 0 -7.1829 6.4410 3.6403 C 0 0 0 0 0 0 -7.6363 5.1750 3.5777 N 0 0 0 0 0 0 -7.1218 4.3596 2.6384 C 0 0 0 0 0 0 -9.4368 9.0376 -4.9611 H 0 0 0 0 0 0 -9.8320 8.9567 -6.6789 H 0 0 0 0 0 0 -10.2100 7.5952 -5.6223 H 0 0 0 0 0 0 -7.4605 8.3570 -8.1004 H 0 0 0 0 0 0 -5.2692 6.8438 -7.3941 H 0 0 0 0 0 0 -6.8921 5.5178 -2.7986 H 0 0 0 0 0 0 -1.9900 4.5524 -2.1545 H 0 0 0 0 0 0 0.2194 3.4404 -2.3888 H 0 0 0 0 0 0 -0.8923 2.0198 -6.2948 H 0 0 0 0 0 0 -3.1133 3.1280 -6.0698 H 0 0 0 0 0 0 -6.0744 5.1760 -0.8591 H 0 0 0 0 0 0 -4.6002 3.4796 1.0078 H 0 0 0 0 0 0 -6.2107 2.8871 0.6607 H 0 0 0 0 0 0 -4.9015 6.4502 1.1178 H 0 0 0 0 0 0 -5.8615 7.9672 2.8655 H 0 0 0 0 0 0 -7.6137 7.0690 4.4063 H 0 0 0 0 0 0 -7.5075 3.3507 2.6247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC04368855 > -24.2463 > 8.07375e-05 > 1 > ZINC04368855-2592 $$$$ ZINC04369511 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.8865 1.3241 -0.0528 C 0 0 0 0 0 0 -1.2953 1.9251 1.2474 C 0 0 0 0 0 0 -1.3164 3.2028 1.7329 C 0 0 0 0 0 0 -1.8210 3.1141 3.0603 C 0 0 0 0 0 0 -2.0722 1.7904 3.2912 C 0 0 0 0 0 0 -1.7542 1.0539 2.1886 O 0 0 0 0 0 0 -2.5912 1.0678 4.4445 C 0 0 0 0 0 0 -2.8133 -0.3320 4.5753 C 0 0 0 0 0 0 -3.3133 -0.4563 5.8384 C 0 0 0 0 0 0 -3.3507 0.8013 6.4234 N 0 0 0 0 0 0 -2.9262 1.7356 5.5453 N 0 0 0 0 0 0 -3.7622 1.2006 7.7126 C 0 0 0 0 0 0 -3.0730 0.7376 8.8538 C 0 0 0 0 0 0 -3.5196 1.0993 10.1400 C 0 0 0 0 0 0 -4.6487 1.9294 10.2847 C 0 0 0 0 0 0 -5.3268 2.4045 9.1452 C 0 0 0 0 0 0 -4.8808 2.0454 7.8590 C 0 0 0 0 0 0 -6.7171 3.4073 9.3265 Cl 0 0 0 0 0 0 -3.7518 -1.7506 6.4239 C 0 0 0 0 0 0 -3.4338 -2.8218 5.9109 O 0 0 0 0 0 0 -4.5409 -1.6918 7.4977 N 0 0 0 0 0 0 -5.0403 -2.8285 8.2440 C 0 0 0 0 0 0 -5.5958 -2.3469 9.5678 C 0 0 0 0 0 0 -5.1864 -2.9284 10.7800 C 0 0 0 0 0 0 -5.6933 -2.4054 11.9824 C 0 0 0 0 0 0 -6.5494 -1.3674 12.0293 N 0 0 0 0 0 0 -6.9467 -0.8162 10.8675 C 0 0 0 0 0 0 -6.4962 -1.2642 9.6136 C 0 0 0 0 0 0 -1.7262 0.8103 -0.5209 H 0 0 0 0 0 0 -0.0849 0.5999 0.0925 H 0 0 0 0 0 0 -0.5305 2.0893 -0.7425 H 0 0 0 0 0 0 -1.0076 4.0911 1.2013 H 0 0 0 0 0 0 -1.9853 3.9107 3.7708 H 0 0 0 0 0 0 -2.6454 -1.1157 3.8517 H 0 0 0 0 0 0 -2.2056 0.1019 8.7431 H 0 0 0 0 0 0 -2.9996 0.7397 11.0165 H 0 0 0 0 0 0 -4.9965 2.2025 11.2709 H 0 0 0 0 0 0 -5.3992 2.4100 6.9837 H 0 0 0 0 0 0 -4.7670 -0.7842 7.8750 H 0 0 0 0 0 0 -5.8256 -3.3291 7.6757 H 0 0 0 0 0 0 -4.2415 -3.5549 8.4063 H 0 0 0 0 0 0 -4.4912 -3.7550 10.8021 H 0 0 0 0 0 0 -5.3960 -2.8263 12.9316 H 0 0 0 0 0 0 -7.6363 0.0121 10.9382 H 0 0 0 0 0 0 -6.8509 -0.7815 8.7148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04369511 > -49.3969 > 6.68064e-05 > 1 > ZINC04369511-2593 $$$$ ZINC04370308 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.3428 -0.2654 1.8568 C 0 0 0 0 0 0 0.0097 0.3416 1.5478 C 0 0 0 0 0 0 1.1578 -0.3530 1.7047 C 0 0 0 0 0 0 2.4356 0.2742 1.3934 C 0 0 0 0 0 0 2.3454 1.5416 0.9574 N 0 0 0 0 0 0 1.1534 2.2580 0.8006 C 0 0 0 0 0 0 0.0336 1.6620 1.0894 N 0 0 0 0 0 0 1.1751 3.6378 0.3200 N 0 0 0 0 0 0 2.3143 4.3878 0.0431 C 0 0 0 0 0 0 1.8695 5.6049 -0.3914 C 0 0 0 0 0 0 0.4454 5.5223 -0.3456 C 0 0 0 0 0 0 0.0432 4.3357 0.0873 N 0 0 0 0 0 0 -0.5418 6.5534 -0.7050 C 0 0 0 0 0 0 -0.1176 7.8089 -1.1933 C 0 0 0 0 0 0 -1.0532 8.8042 -1.5399 C 0 0 0 0 0 0 -2.4419 8.5622 -1.4040 C 0 0 0 0 0 0 -2.8645 7.3107 -0.9172 C 0 0 0 0 0 0 -1.9287 6.3168 -0.5713 C 0 0 0 0 0 0 -3.4247 9.4751 -1.7178 O 0 0 0 0 0 0 -3.0264 10.7442 -2.2142 C 0 0 0 0 0 0 3.6915 3.9715 0.1956 C 0 0 0 0 0 0 4.4625 4.0167 1.3290 C 0 0 0 0 0 0 5.7697 3.4833 1.1312 C 0 0 0 0 0 0 5.9776 3.0540 -0.1537 C 0 0 0 0 0 0 4.5751 3.3104 -1.1546 S 0 0 0 0 0 0 3.5283 -0.2737 1.5077 O 0 0 0 0 0 0 -1.5109 -1.1527 1.2460 H 0 0 0 0 0 0 -1.4007 -0.5523 2.9070 H 0 0 0 0 0 0 -2.1475 0.4427 1.6540 H 0 0 0 0 0 0 1.1415 -1.3733 2.0589 H 0 0 0 0 0 0 2.4819 6.4388 -0.6962 H 0 0 0 0 0 0 0.9340 8.0214 -1.3082 H 0 0 0 0 0 0 -0.6784 9.7464 -1.9085 H 0 0 0 0 0 0 -3.9203 7.1106 -0.8080 H 0 0 0 0 0 0 -2.2836 5.3658 -0.2004 H 0 0 0 0 0 0 -3.9127 11.3460 -2.4147 H 0 0 0 0 0 0 -2.4192 11.2841 -1.4865 H 0 0 0 0 0 0 -2.4733 10.6505 -3.1497 H 0 0 0 0 0 0 4.1329 4.3983 2.2854 H 0 0 0 0 0 0 6.5002 3.4326 1.9270 H 0 0 0 0 0 0 6.8688 2.6092 -0.5763 H 0 0 0 0 0 0 3.2150 1.9974 0.7291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 30 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 26 2 0 0 0 5 42 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC04370308 > -7.82491 > 0.000150722 > 1 > ZINC04370308-2594 $$$$ ZINC04370308 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.5363 -0.0473 1.6757 C 0 0 0 0 0 0 -0.1118 0.4343 1.4888 C 0 0 0 0 0 0 0.9696 -0.3278 1.7365 C 0 0 0 0 0 0 2.3102 0.2282 1.5237 C 0 0 0 0 0 0 2.3959 1.5487 1.0603 N 0 0 0 0 0 0 1.3171 2.2427 0.8361 C 0 0 0 0 0 0 0.0447 1.7293 1.0381 N 0 0 0 0 0 0 1.3073 3.6150 0.3545 N 0 0 0 0 0 0 2.4249 4.3847 0.0505 C 0 0 0 0 0 0 1.9349 5.5839 -0.3868 C 0 0 0 0 0 0 0.5143 5.4671 -0.3092 C 0 0 0 0 0 0 0.1440 4.2739 0.1419 N 0 0 0 0 0 0 -0.5021 6.4727 -0.6599 C 0 0 0 0 0 0 -0.1182 7.6974 -1.2494 C 0 0 0 0 0 0 -1.0795 8.6706 -1.5880 C 0 0 0 0 0 0 -2.4543 8.4373 -1.3413 C 0 0 0 0 0 0 -2.8369 7.2170 -0.7529 C 0 0 0 0 0 0 -1.8753 6.2451 -0.4153 C 0 0 0 0 0 0 -3.4604 9.3299 -1.6388 O 0 0 0 0 0 0 -3.1026 10.5675 -2.2359 C 0 0 0 0 0 0 3.8189 4.0062 0.1599 C 0 0 0 0 0 0 4.5744 3.8767 1.2976 C 0 0 0 0 0 0 5.9211 3.4900 1.0320 C 0 0 0 0 0 0 6.1754 3.3398 -0.3064 C 0 0 0 0 0 0 4.7591 3.6659 -1.2687 S 0 0 0 0 0 0 3.3156 -0.4424 1.7467 O 0 0 0 0 0 0 -1.7258 -0.9161 1.0442 H 0 0 0 0 0 0 -1.7022 -0.3387 2.7134 H 0 0 0 0 0 0 -2.2654 0.7222 1.4197 H 0 0 0 0 0 0 0.8627 -1.3433 2.0891 H 0 0 0 0 0 0 2.5215 6.4278 -0.7133 H 0 0 0 0 0 0 0.9221 7.9016 -1.4510 H 0 0 0 0 0 0 -0.7346 9.5889 -2.0372 H 0 0 0 0 0 0 -3.8820 7.0257 -0.5586 H 0 0 0 0 0 0 -2.2007 5.3197 0.0361 H 0 0 0 0 0 0 -4.0030 11.1568 -2.4090 H 0 0 0 0 0 0 -2.4481 11.1493 -1.5854 H 0 0 0 0 0 0 -2.6157 10.4186 -3.2006 H 0 0 0 0 0 0 4.2037 4.0326 2.3000 H 0 0 0 0 0 0 6.6419 3.3344 1.8220 H 0 0 0 0 0 0 7.0989 3.0502 -0.7866 H 0 0 0 0 0 0 -0.7406 2.3353 0.8333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 30 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 26 2 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 42 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC04370308 > 3.59947 > 0.000118264 > 1 > ZINC04370308-2595 $$$$ ZINC04370308 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.4085 -0.7848 0.5007 C 0 0 0 0 0 0 0.3903 0.2984 1.1912 C 0 0 0 0 0 0 1.0174 0.0785 2.4240 C 0 0 0 0 0 0 1.7242 1.1624 2.9499 C 0 0 0 0 0 0 1.7968 2.3315 2.3149 N 0 0 0 0 0 0 1.1704 2.4472 1.1456 C 0 0 0 0 0 0 0.4752 1.4723 0.5593 N 0 0 0 0 0 0 1.2162 3.7011 0.4930 N 0 0 0 0 0 0 2.2903 4.3249 -0.1170 C 0 0 0 0 0 0 1.8334 5.5068 -0.6290 C 0 0 0 0 0 0 0.4527 5.5409 -0.2779 C 0 0 0 0 0 0 0.0954 4.4562 0.3925 N 0 0 0 0 0 0 -0.5377 6.5898 -0.5721 C 0 0 0 0 0 0 -0.1453 7.7781 -1.2266 C 0 0 0 0 0 0 -1.0837 8.7890 -1.5157 C 0 0 0 0 0 0 -2.4437 8.6303 -1.1539 C 0 0 0 0 0 0 -2.8349 7.4454 -0.5020 C 0 0 0 0 0 0 -1.8960 6.4361 -0.2135 C 0 0 0 0 0 0 -3.4270 9.5642 -1.3968 O 0 0 0 0 0 0 -3.0585 10.7698 -2.0496 C 0 0 0 0 0 0 3.6240 3.7681 -0.2044 C 0 0 0 0 0 0 4.4495 3.3713 0.8171 C 0 0 0 0 0 0 5.6974 2.8544 0.3603 C 0 0 0 0 0 0 5.8069 2.8644 -1.0057 C 0 0 0 0 0 0 4.3735 3.5098 -1.7585 S 0 0 0 0 0 0 2.3715 1.0385 4.1385 O 0 0 0 0 0 0 0.2350 -1.3562 -0.1677 H 0 0 0 0 0 0 -0.8504 -1.4666 1.2269 H 0 0 0 0 0 0 -1.2157 -0.3499 -0.0900 H 0 0 0 0 0 0 0.9510 -0.8761 2.9229 H 0 0 0 0 0 0 2.4092 6.2355 -1.1767 H 0 0 0 0 0 0 0.8846 7.9261 -1.5124 H 0 0 0 0 0 0 -0.7328 9.6778 -2.0164 H 0 0 0 0 0 0 -3.8684 7.3092 -0.2198 H 0 0 0 0 0 0 -2.2255 5.5370 0.2871 H 0 0 0 0 0 0 -3.9403 11.3996 -2.1661 H 0 0 0 0 0 0 -2.3272 11.3313 -1.4665 H 0 0 0 0 0 0 -2.6573 10.5771 -3.0455 H 0 0 0 0 0 0 4.2000 3.4330 1.8677 H 0 0 0 0 0 0 6.4566 2.4993 1.0426 H 0 0 0 0 0 0 6.6350 2.5341 -1.6164 H 0 0 0 0 0 0 2.1788 0.2249 4.5703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04370308 > -90.3485 > 9.2198e-05 > 1 > ZINC04370308-2596 $$$$ ZINC04371562 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.1997 -1.3751 5.0394 C 0 0 0 0 0 0 4.2475 -1.7746 3.9961 C 0 0 0 0 0 0 4.5767 -0.6446 3.2060 O 0 0 0 0 0 0 5.5701 -0.7452 2.3154 C 0 0 0 0 0 0 6.2590 -1.7437 2.1141 O 0 0 0 0 0 0 5.6426 0.4500 1.7222 N 0 0 0 0 0 0 6.5045 0.8662 0.7788 C 0 0 0 0 0 0 7.4186 0.2009 0.2964 O 0 0 0 0 0 0 6.3168 2.3040 0.2971 C 0 0 0 0 0 0 4.9435 2.6604 0.3971 O 0 0 0 0 0 0 4.5217 3.8426 -0.0627 C 0 0 0 0 0 0 5.2753 4.7153 -0.4952 O 0 0 0 0 0 0 3.0714 4.0360 0.0608 C 0 0 0 0 0 0 2.4672 5.2597 0.0198 C 0 0 0 0 0 0 1.0916 4.9604 0.2303 C 0 0 0 0 0 0 0.8844 3.6561 0.3749 N 0 0 0 0 0 0 2.0945 3.0659 0.2426 N 0 0 0 0 0 0 2.1819 1.6547 0.3088 C 0 0 0 0 0 0 2.7988 0.9231 -0.7296 C 0 0 0 0 0 0 2.8932 -0.4801 -0.6477 C 0 0 0 0 0 0 2.3517 -1.1587 0.4611 C 0 0 0 0 0 0 1.7117 -0.4347 1.4858 C 0 0 0 0 0 0 1.6281 0.9696 1.4107 C 0 0 0 0 0 0 -0.0406 5.8761 0.3035 C 0 0 0 0 0 0 -1.3682 5.5883 0.4933 C 0 0 0 0 0 0 -2.1958 6.7505 0.5081 C 0 0 0 0 0 0 -1.4862 7.9100 0.3288 C 0 0 0 0 0 0 0.2187 7.5952 0.1368 S 0 0 0 0 0 0 2.2939 -0.9980 4.5651 H 0 0 0 0 0 0 2.9231 -2.2299 5.6565 H 0 0 0 0 0 0 3.5823 -0.5966 5.6997 H 0 0 0 0 0 0 3.8627 -2.5691 3.3551 H 0 0 0 0 0 0 5.1409 -2.1574 4.4923 H 0 0 0 0 0 0 4.9427 1.1145 2.0048 H 0 0 0 0 0 0 6.6603 2.3791 -0.7368 H 0 0 0 0 0 0 6.9356 2.9686 0.9019 H 0 0 0 0 0 0 2.9400 6.2200 -0.1219 H 0 0 0 0 0 0 3.2016 1.4368 -1.5901 H 0 0 0 0 0 0 3.3746 -1.0374 -1.4387 H 0 0 0 0 0 0 2.4202 -2.2358 0.5203 H 0 0 0 0 0 0 1.2827 -0.9562 2.3286 H 0 0 0 0 0 0 1.1329 1.5269 2.1931 H 0 0 0 0 0 0 -1.7593 4.5889 0.6188 H 0 0 0 0 0 0 -3.2660 6.6925 0.6471 H 0 0 0 0 0 0 -1.8548 8.9253 0.2960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC04371562 > -29.6703 > 0.000106508 > 1 > ZINC04371562-2597 $$$$ ZINC04372136 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.6069 1.1411 0.0607 C 0 0 0 0 0 0 -0.7709 1.6703 1.4434 C 0 0 0 0 0 0 -0.1983 2.7011 2.1350 C 0 0 0 0 0 0 -0.7890 2.6861 3.4294 C 0 0 0 0 0 0 -1.6791 1.6487 3.4369 C 0 0 0 0 0 0 -1.6760 1.0202 2.2267 O 0 0 0 0 0 0 -2.5807 1.1256 4.4542 C 0 0 0 0 0 0 -3.4789 0.0275 4.3495 C 0 0 0 0 0 0 -4.0557 -0.0296 5.5847 C 0 0 0 0 0 0 -3.5473 1.0040 6.3584 N 0 0 0 0 0 0 -2.6189 1.6928 5.6561 N 0 0 0 0 0 0 -3.8416 1.3992 7.6823 C 0 0 0 0 0 0 -5.1627 1.7318 8.0520 C 0 0 0 0 0 0 -5.4482 2.1128 9.3783 C 0 0 0 0 0 0 -4.4151 2.1702 10.3331 C 0 0 0 0 0 0 -3.0937 1.8570 9.9619 C 0 0 0 0 0 0 -2.8055 1.4757 8.6364 C 0 0 0 0 0 0 -4.6928 2.5236 11.6094 F 0 0 0 0 0 0 -5.0442 -1.0683 5.9728 C 0 0 0 0 0 0 -5.6640 -1.7012 5.1189 O 0 0 0 0 0 0 -5.1832 -1.3315 7.2710 N 0 0 0 0 0 0 -6.0811 -2.3166 7.8410 C 0 0 0 0 0 0 -6.0747 -2.2379 9.3589 C 0 0 0 0 0 0 -6.9625 -3.0205 10.1172 C 0 0 0 0 0 0 -6.9290 -2.9120 11.5181 C 0 0 0 0 0 0 -6.0096 -2.0258 12.1031 C 0 0 0 0 0 0 -5.1600 -1.2853 11.2649 C 0 0 0 0 0 0 -5.1856 -1.3854 9.9208 N 0 0 0 0 0 0 -0.2757 0.1029 0.0822 H 0 0 0 0 0 0 0.1305 1.7205 -0.4948 H 0 0 0 0 0 0 -1.5508 1.1842 -0.4827 H 0 0 0 0 0 0 0.5511 3.3820 1.7584 H 0 0 0 0 0 0 -0.5979 3.3460 4.2627 H 0 0 0 0 0 0 -3.6591 -0.6231 3.5069 H 0 0 0 0 0 0 -5.9572 1.6937 7.3213 H 0 0 0 0 0 0 -6.4587 2.3585 9.6686 H 0 0 0 0 0 0 -2.3036 1.9097 10.6959 H 0 0 0 0 0 0 -1.7916 1.2391 8.3473 H 0 0 0 0 0 0 -4.6560 -0.8205 7.9696 H 0 0 0 0 0 0 -7.0953 -2.1508 7.4743 H 0 0 0 0 0 0 -5.7763 -3.3162 7.5282 H 0 0 0 0 0 0 -7.6594 -3.6918 9.6366 H 0 0 0 0 0 0 -7.5975 -3.4971 12.1328 H 0 0 0 0 0 0 -5.9536 -1.9117 13.1755 H 0 0 0 0 0 0 -4.4416 -0.5954 11.6825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC04372136 > -55.2845 > 8.77378e-05 > 1 > ZINC04372136-2598 $$$$ ZINC04373647 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -11.9295 -0.0221 -4.5984 C 0 0 0 0 0 0 -11.8748 0.5780 -3.3255 C 0 0 0 0 0 0 -10.9245 1.5832 -3.0607 C 0 0 0 0 0 0 -10.0251 1.9926 -4.0683 C 0 0 0 0 0 0 -10.0811 1.3866 -5.3418 C 0 0 0 0 0 0 -11.0321 0.3816 -5.6058 C 0 0 0 0 0 0 -9.0014 3.0774 -3.7799 C 0 0 0 0 0 0 -7.7666 2.5440 -3.0831 C 0 0 0 0 0 0 -7.6979 2.4522 -1.7395 N 0 0 0 0 0 0 -6.5255 1.9627 -1.3502 C 0 0 0 0 0 0 -5.4943 1.5956 -2.7025 S 0 0 0 0 0 0 -6.6826 2.1342 -3.7748 N 0 0 0 0 0 0 -6.2460 1.7632 -0.0419 N 0 0 0 0 0 0 -7.2232 1.9081 1.0288 C 0 0 0 0 0 0 -6.6595 1.1384 2.2192 C 0 0 0 0 0 0 -5.1539 1.2751 2.0356 C 0 0 0 0 0 0 -4.9597 1.3255 0.5090 C 0 0 2 0 0 0 -4.7915 0.3143 0.1344 H 0 0 0 0 0 0 -3.7386 2.1970 0.1551 C 0 0 0 0 0 0 -3.8954 3.3690 -0.1808 O 0 0 0 0 0 0 -2.5497 1.5844 0.2533 N 0 0 0 0 0 0 -1.2407 2.0732 0.0002 C 0 0 0 0 0 0 -0.9405 3.3480 -0.5403 C 0 0 0 0 0 0 0.3996 3.7269 -0.7557 C 0 0 0 0 0 0 1.4469 2.8409 -0.4379 C 0 0 0 0 0 0 1.1526 1.5715 0.0951 C 0 0 0 0 0 0 -0.1853 1.1918 0.3107 C 0 0 0 0 0 0 -0.4662 -0.0325 0.8207 F 0 0 0 0 0 0 -12.6576 -0.7942 -4.8008 H 0 0 0 0 0 0 -12.5599 0.2656 -2.5508 H 0 0 0 0 0 0 -10.8816 2.0347 -2.0793 H 0 0 0 0 0 0 -9.3921 1.6858 -6.1189 H 0 0 0 0 0 0 -11.0712 -0.0816 -6.5810 H 0 0 0 0 0 0 -9.4554 3.8493 -3.1578 H 0 0 0 0 0 0 -8.7048 3.5655 -4.7087 H 0 0 0 0 0 0 -7.3280 2.9688 1.2628 H 0 0 0 0 0 0 -8.2062 1.5298 0.7430 H 0 0 0 0 0 0 -7.0131 1.5202 3.1775 H 0 0 0 0 0 0 -6.9466 0.0884 2.1470 H 0 0 0 0 0 0 -4.6010 0.4603 2.5038 H 0 0 0 0 0 0 -4.8240 2.2075 2.4995 H 0 0 0 0 0 0 -2.5751 0.6300 0.5793 H 0 0 0 0 0 0 -1.7152 4.0527 -0.8009 H 0 0 0 0 0 0 0.6210 4.7015 -1.1672 H 0 0 0 0 0 0 2.4737 3.1340 -0.6041 H 0 0 0 0 0 0 1.9498 0.8854 0.3394 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 M END > ZINC04373647 > 17_R_13_19_16_18 > 20.1002 > 0.000102269 > 1 > 17_R_13_19_16_18 > 17_R_13_19_16_18 > ZINC04373647-2599 $$$$ ZINC04374633 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.0045 -4.4718 -7.1459 C 0 0 0 0 0 0 -0.8521 -3.0925 -6.5388 C 0 0 0 0 0 0 -0.9595 -1.9459 -7.3492 C 0 0 0 0 0 0 -0.8198 -0.6691 -6.7763 C 0 0 0 0 0 0 -0.5742 -0.5390 -5.3953 C 0 0 0 0 0 0 -0.4643 -1.6764 -4.5606 C 0 0 0 0 0 0 -0.6084 -2.9517 -5.1564 C 0 0 0 0 0 0 -0.2071 -1.5394 -3.1082 C 0 0 0 0 0 0 -0.1172 -2.6394 -2.2835 N 0 0 0 0 0 0 0.1112 -2.1161 -1.1125 C 0 0 0 0 0 0 0.1487 -0.7617 -1.2762 N 0 0 0 0 0 0 -0.0467 -0.3436 -2.5336 N 0 0 0 0 0 0 0.3738 0.0172 -0.2065 C 0 0 0 0 0 0 0.5416 -0.7825 0.9599 C 0 0 0 0 0 0 0.3899 -2.5224 0.5916 S 0 0 0 0 0 0 0.4747 1.5239 -0.0836 C 0 0 0 0 0 0 1.7565 2.0652 -0.7386 C 0 0 0 0 0 0 1.8428 3.5187 -0.6501 N 0 0 0 0 0 0 2.1685 4.1957 0.4572 C 0 0 0 0 0 0 2.4385 3.6450 1.5225 O 0 0 0 0 0 0 2.2556 5.6864 0.3016 C 0 0 0 0 0 0 1.3803 6.3844 -0.5643 C 0 0 0 0 0 0 1.4680 7.7856 -0.6868 C 0 0 0 0 0 0 2.4231 8.5006 0.0607 C 0 0 0 0 0 0 3.2861 7.8155 0.9370 C 0 0 0 0 0 0 3.1982 6.4148 1.0600 C 0 0 0 0 0 0 -2.0444 -4.7943 -7.0897 H 0 0 0 0 0 0 -0.6993 -4.4744 -8.1927 H 0 0 0 0 0 0 -0.3899 -5.1997 -6.6153 H 0 0 0 0 0 0 -1.1496 -2.0400 -8.4089 H 0 0 0 0 0 0 -0.9017 0.2124 -7.3954 H 0 0 0 0 0 0 -0.4702 0.4485 -4.9700 H 0 0 0 0 0 0 -0.5302 -3.8345 -4.5379 H 0 0 0 0 0 0 0.7398 -0.4402 1.9681 H 0 0 0 0 0 0 -0.4029 1.9594 -0.5624 H 0 0 0 0 0 0 0.4311 1.8079 0.9688 H 0 0 0 0 0 0 2.6360 1.6159 -0.2727 H 0 0 0 0 0 0 1.7846 1.7823 -1.7916 H 0 0 0 0 0 0 1.6993 4.0554 -1.4909 H 0 0 0 0 0 0 0.6273 5.8561 -1.1306 H 0 0 0 0 0 0 0.7976 8.3142 -1.3492 H 0 0 0 0 0 0 2.4886 9.5752 -0.0312 H 0 0 0 0 0 0 4.0134 8.3634 1.5188 H 0 0 0 0 0 0 3.8582 5.8936 1.7400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC04374633 > 9.02282 > 9.31677e-05 > 1 > ZINC04374633-2600 $$$$ ZINC04374706 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.5126 1.1239 0.3901 C 0 0 0 0 0 0 1.1904 1.8537 0.2725 C 0 0 0 0 0 0 -0.0179 1.1310 0.2467 C 0 0 0 0 0 0 -1.2406 1.8168 0.1348 C 0 0 0 0 0 0 -1.2551 3.2227 0.0475 C 0 0 0 0 0 0 -0.0537 3.9702 0.0688 C 0 0 0 0 0 0 1.1657 3.2613 0.1822 C 0 0 0 0 0 0 -0.0691 5.4485 -0.0247 C 0 0 0 0 0 0 1.0933 6.1871 0.0158 N 0 0 0 0 0 0 0.6702 7.4145 -0.0936 C 0 0 0 0 0 0 -0.6900 7.3653 -0.1929 N 0 0 0 0 0 0 -1.2101 6.1315 -0.1562 N 0 0 0 0 0 0 -1.3755 8.5125 -0.3186 C 0 0 0 0 0 0 -0.4829 9.6222 -0.3260 C 0 0 0 0 0 0 1.2162 9.1009 -0.1621 S 0 0 0 0 0 0 -2.8630 8.7674 -0.4530 C 0 0 0 0 0 0 -3.4000 8.3078 -1.8185 C 0 0 0 0 0 0 -4.8352 8.5343 -1.9436 N 0 0 0 0 0 0 -5.4080 9.7199 -2.1756 C 0 0 0 0 0 0 -4.7677 10.7640 -2.2851 O 0 0 0 0 0 0 -6.8792 9.7017 -2.2883 C 0 0 0 0 0 0 -7.7656 10.7178 -2.5191 C 0 0 0 0 0 0 -9.0636 10.1341 -2.5278 C 0 0 0 0 0 0 -8.8768 8.8001 -2.3011 C 0 0 0 0 0 0 -7.5523 8.5188 -2.1527 O 0 0 0 0 0 0 2.9120 0.9080 -0.6011 H 0 0 0 0 0 0 3.2424 1.7274 0.9307 H 0 0 0 0 0 0 2.3930 0.1820 0.9260 H 0 0 0 0 0 0 -0.0123 0.0523 0.3120 H 0 0 0 0 0 0 -2.1694 1.2654 0.1159 H 0 0 0 0 0 0 -2.2023 3.7351 -0.0373 H 0 0 0 0 0 0 2.0957 3.8116 0.1992 H 0 0 0 0 0 0 -0.7392 10.6705 -0.4184 H 0 0 0 0 0 0 -3.3704 8.2295 0.3485 H 0 0 0 0 0 0 -3.0670 9.8277 -0.2972 H 0 0 0 0 0 0 -2.8756 8.8268 -2.6233 H 0 0 0 0 0 0 -3.2055 7.2435 -1.9563 H 0 0 0 0 0 0 -5.4596 7.7439 -1.8755 H 0 0 0 0 0 0 -7.4974 11.7547 -2.6631 H 0 0 0 0 0 0 -10.0126 10.6279 -2.6807 H 0 0 0 0 0 0 -9.5430 7.9528 -2.2186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC04374706 > 9.55243 > 0.000108665 > 1 > ZINC04374706-2601 $$$$ ZINC04380242 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.0784 -0.9272 1.8967 C 0 0 0 0 0 0 -2.8037 -1.2859 1.3927 O 0 0 0 0 0 0 -2.4533 -0.5520 0.2252 C 0 0 0 0 0 0 -1.1474 -1.0653 -0.3725 C 0 0 0 0 0 0 -0.9696 -2.3795 -0.7728 C 0 0 0 0 0 0 0.2991 -2.7477 -1.2833 C 0 0 0 0 0 0 1.3407 -1.9311 -1.3885 N 0 0 0 0 0 0 1.1514 -0.6611 -1.0030 C 0 0 0 0 0 0 -0.0867 -0.2093 -0.4945 N 0 0 0 0 0 0 -0.0338 1.1253 -0.1709 N 0 0 0 0 0 0 1.1977 1.4830 -0.4662 C 0 0 0 0 0 0 1.9798 0.4220 -0.9852 C 0 0 0 0 0 0 1.6455 2.8694 -0.2487 C 0 0 0 0 0 0 3.0172 3.2004 -0.3342 C 0 0 0 0 0 0 3.4527 4.5255 -0.1331 C 0 0 0 0 0 0 2.5189 5.5381 0.1556 C 0 0 0 0 0 0 1.1502 5.2231 0.2435 C 0 0 0 0 0 0 0.7180 3.8971 0.0422 C 0 0 0 0 0 0 -2.0857 -3.3750 -0.7308 C 0 0 0 0 0 0 -3.1325 -3.1445 -1.3303 O 0 0 0 0 0 0 -1.8397 -4.4648 0.0150 N 0 0 0 0 0 0 -2.6747 -5.5914 0.2443 C 0 0 0 0 0 0 -3.7154 -5.9836 -0.6333 C 0 0 0 0 0 0 -4.4899 -7.1257 -0.3506 C 0 0 0 0 0 0 -4.2293 -7.8890 0.8015 C 0 0 0 0 0 0 -3.1900 -7.5127 1.6712 C 0 0 0 0 0 0 -2.4132 -6.3714 1.3918 C 0 0 0 0 0 0 -4.9735 -8.9862 1.0710 F 0 0 0 0 0 0 -4.8626 -1.1335 1.1668 H 0 0 0 0 0 0 -4.2946 -1.5086 2.7930 H 0 0 0 0 0 0 -4.1162 0.1298 2.1638 H 0 0 0 0 0 0 -2.3934 0.5063 0.4798 H 0 0 0 0 0 0 -3.2358 -0.6367 -0.5303 H 0 0 0 0 0 0 0.4637 -3.7646 -1.6284 H 0 0 0 0 0 0 3.0049 0.4483 -1.3092 H 0 0 0 0 0 0 3.7480 2.4365 -0.5490 H 0 0 0 0 0 0 4.5043 4.7641 -0.1996 H 0 0 0 0 0 0 2.8517 6.5544 0.3100 H 0 0 0 0 0 0 0.4296 5.9969 0.4650 H 0 0 0 0 0 0 -0.3356 3.6680 0.1108 H 0 0 0 0 0 0 -0.9921 -4.4322 0.5574 H 0 0 0 0 0 0 -3.9354 -5.4271 -1.5324 H 0 0 0 0 0 0 -5.2853 -7.4200 -1.0190 H 0 0 0 0 0 0 -2.9927 -8.1037 2.5532 H 0 0 0 0 0 0 -1.6215 -6.0988 2.0744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04380242 > -27.5497 > 7.23489e-05 > 1 > ZINC04380242-2602 $$$$ ZINC04384594 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 10.7064 4.2849 1.2129 C 0 0 0 0 0 0 9.8899 5.1735 0.4642 O 0 0 0 0 0 0 8.5280 4.9694 0.4737 C 0 0 0 0 0 0 7.7460 5.8595 -0.2888 C 0 0 0 0 0 0 6.3450 5.7299 -0.3396 C 0 0 0 0 0 0 5.7060 4.6996 0.3817 C 0 0 0 0 0 0 6.4793 3.8007 1.1434 C 0 0 0 0 0 0 7.8805 3.9336 1.1922 C 0 0 0 0 0 0 4.3045 4.5506 0.3403 N 0 0 0 0 0 0 3.4886 5.5998 0.5593 C 0 0 0 0 0 0 2.1823 5.3444 0.5157 N 0 0 0 0 0 0 2.1680 3.9833 0.2439 C 0 0 0 0 0 0 3.4870 3.4511 0.1299 C 0 0 0 0 0 0 3.7133 2.0915 -0.1403 C 0 0 0 0 0 0 2.6090 1.2316 -0.3013 C 0 0 0 0 0 0 1.2842 1.7298 -0.1997 C 0 0 0 0 0 0 1.0783 3.1021 0.0794 C 0 0 0 0 0 0 0.1259 0.9140 -0.3370 N 0 0 0 0 0 0 -0.0039 -0.3438 -0.8014 C 0 0 0 0 0 0 0.9113 -1.0103 -1.2815 O 0 0 0 0 0 0 -1.3738 -0.9048 -0.7907 C 0 0 0 0 0 0 -1.8892 -1.9740 -1.4776 C 0 0 0 0 0 0 -3.2639 -2.2229 -1.1861 C 0 0 0 0 0 0 -3.7811 -1.3444 -0.2695 C 0 0 0 0 0 0 -2.5829 -0.1936 0.2603 S 0 0 0 0 0 0 10.4674 4.3241 2.2765 H 0 0 0 0 0 0 10.6090 3.2583 0.8571 H 0 0 0 0 0 0 11.7510 4.5747 1.0995 H 0 0 0 0 0 0 8.2309 6.6487 -0.8446 H 0 0 0 0 0 0 5.7721 6.4186 -0.9433 H 0 0 0 0 0 0 6.0000 3.0079 1.6994 H 0 0 0 0 0 0 8.4357 3.2270 1.7894 H 0 0 0 0 0 0 3.8620 6.5928 0.7693 H 0 0 0 0 0 0 4.7192 1.7120 -0.2297 H 0 0 0 0 0 0 2.8025 0.1869 -0.5024 H 0 0 0 0 0 0 0.0871 3.5164 0.1669 H 0 0 0 0 0 0 -0.7459 1.3338 -0.0585 H 0 0 0 0 0 0 -1.3200 -2.5752 -2.1724 H 0 0 0 0 0 0 -3.8130 -3.0294 -1.6514 H 0 0 0 0 0 0 -4.7844 -1.3060 0.1313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 M END > ZINC04384594 > 25.637 > 0.000152855 > 1 > ZINC04384594-2603 $$$$ ZINC04386454 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.2878 -0.3773 0.9784 C 0 0 0 0 0 0 -1.2941 0.9276 1.7433 C 0 0 0 0 0 0 -1.6003 2.1444 1.1208 C 0 0 0 0 0 0 -1.5679 3.2839 1.9353 C 0 0 0 0 0 0 -1.2601 3.2148 3.2388 N 0 0 0 0 0 0 -0.9872 2.0075 3.7139 C 0 0 0 0 0 0 -0.9853 0.8637 3.0455 N 0 0 0 0 0 0 -0.5705 1.8710 5.4409 S 0 0 0 0 0 0 -0.6995 3.6005 6.0067 C 0 0 0 0 0 0 -0.4037 3.7938 7.4860 C 0 0 0 0 0 0 -0.6313 4.9623 8.1294 C 0 0 0 0 0 0 -0.3371 5.0706 9.5531 C 0 0 0 0 0 0 -0.5002 6.0905 10.2261 O 0 0 0 0 0 0 0.1798 3.8961 10.2154 N 0 0 0 0 0 0 0.3862 2.7221 9.5180 C 0 0 0 0 0 0 0.0990 2.6832 8.1547 N 0 0 0 0 0 0 0.2447 1.8370 7.6139 H 0 0 0 0 0 0 0.8684 1.8124 10.4132 C 0 0 0 0 0 0 0.9270 2.5168 11.6548 C 0 0 0 0 0 0 0.5155 3.7726 11.5260 N 0 0 0 0 0 0 1.3577 2.0302 13.0078 C 0 0 0 0 0 0 1.2394 0.4104 10.1511 C 0 0 0 0 0 0 0.4213 -0.4119 9.3436 C 0 0 0 0 0 0 0.7750 -1.7498 9.0829 C 0 0 0 0 0 0 1.9562 -2.2848 9.6287 C 0 0 0 0 0 0 2.7808 -1.4779 10.4340 C 0 0 0 0 0 0 2.4230 -0.1402 10.6914 C 0 0 0 0 0 0 -1.5843 -1.2041 1.6247 H 0 0 0 0 0 0 -0.2878 -0.5823 0.5968 H 0 0 0 0 0 0 -1.9799 -0.3393 0.1375 H 0 0 0 0 0 0 -1.8477 2.2109 0.0715 H 0 0 0 0 0 0 -1.7912 4.2619 1.5355 H 0 0 0 0 0 0 -0.0150 4.2176 5.4229 H 0 0 0 0 0 0 -1.7096 3.9560 5.7978 H 0 0 0 0 0 0 -1.0290 5.8189 7.6066 H 0 0 0 0 0 0 2.4331 2.1459 13.1389 H 0 0 0 0 0 0 0.8644 2.5873 13.8048 H 0 0 0 0 0 0 1.1124 0.9770 13.1438 H 0 0 0 0 0 0 -0.4943 -0.0212 8.9231 H 0 0 0 0 0 0 0.1379 -2.3654 8.4643 H 0 0 0 0 0 0 2.2294 -3.3110 9.4289 H 0 0 0 0 0 0 3.6909 -1.8834 10.8518 H 0 0 0 0 0 0 3.0741 0.4688 11.3012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 2 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04386454 > -94.4067 > 0.000152069 > 1 > ZINC04386454-2604 $$$$ ZINC04394745 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.8214 4.0041 -3.5119 C 0 0 0 0 0 0 7.6216 3.2106 -3.0452 C 0 0 0 0 0 0 6.6870 2.6951 -3.9488 C 0 0 0 0 0 0 5.6123 1.9622 -3.4095 C 0 0 0 0 0 0 5.4957 1.7960 -2.0750 N 0 0 0 0 0 0 6.4521 2.3170 -1.3297 C 0 0 0 0 0 0 7.5061 3.0115 -1.7259 N 0 0 0 0 0 0 6.3103 2.0226 0.4090 S 0 0 0 0 0 0 7.0613 0.4259 0.4891 C 0 0 0 0 0 0 8.4367 0.3297 0.7784 C 0 0 0 0 0 0 9.0596 -0.9310 0.8351 C 0 0 0 0 0 0 8.3042 -2.0967 0.6074 C 0 0 0 0 0 0 6.9282 -2.0043 0.3207 C 0 0 0 0 0 0 6.2954 -0.7397 0.2501 C 0 0 0 0 0 0 4.9073 -0.5786 -0.0062 N 0 0 0 0 0 0 4.0589 -1.3825 -0.6637 C 0 0 0 0 0 0 4.3472 -2.4946 -1.1053 O 0 0 0 0 0 0 2.6480 -0.8686 -0.7624 C 0 0 0 0 0 0 1.5752 -1.7846 -0.8437 C 0 0 0 0 0 0 0.2478 -1.3268 -0.9577 C 0 0 0 0 0 0 -0.0193 0.0545 -0.9998 C 0 0 0 0 0 0 1.0418 0.9767 -0.9326 C 0 0 0 0 0 0 2.3689 0.5189 -0.8167 C 0 0 0 0 0 0 4.5939 1.3532 -4.3190 C 0 0 0 0 0 0 4.5722 1.5383 -5.5388 O 0 0 0 0 0 0 3.7141 0.5695 -3.6694 O 0 0 0 0 0 0 2.6995 -0.0983 -4.3949 C 0 0 0 0 0 0 9.6630 3.3365 -3.6949 H 0 0 0 0 0 0 8.5970 4.5409 -4.4334 H 0 0 0 0 0 0 9.1191 4.7336 -2.7581 H 0 0 0 0 0 0 6.7808 2.8365 -5.0172 H 0 0 0 0 0 0 9.0146 1.2263 0.9504 H 0 0 0 0 0 0 10.1151 -1.0033 1.0548 H 0 0 0 0 0 0 8.7781 -3.0667 0.6556 H 0 0 0 0 0 0 6.3733 -2.9178 0.1659 H 0 0 0 0 0 0 4.5363 0.3320 0.2163 H 0 0 0 0 0 0 1.7738 -2.8474 -0.8180 H 0 0 0 0 0 0 -0.5645 -2.0372 -1.0141 H 0 0 0 0 0 0 -1.0372 0.4060 -1.0882 H 0 0 0 0 0 0 0.8394 2.0373 -0.9759 H 0 0 0 0 0 0 3.1674 1.2468 -0.7947 H 0 0 0 0 0 0 2.0567 0.6153 -4.9117 H 0 0 0 0 0 0 3.1310 -0.7777 -5.1310 H 0 0 0 0 0 0 2.0807 -0.6827 -3.7141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04394745 > -99.5545 > 7.25616e-05 > 1 > ZINC04394745-2605 $$$$ ZINC04412507 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 5.5376 1.7265 -4.0737 C 0 0 0 0 0 0 4.2347 2.4588 -3.7198 C 0 0 1 0 0 0 3.6863 2.6237 -4.6498 H 0 0 0 0 0 0 3.3460 1.6195 -2.7893 C 0 0 0 0 0 0 2.1213 2.3779 -2.2815 C 0 0 0 0 0 0 2.0448 3.7383 -2.2804 C 0 0 0 0 0 0 0.8436 4.5403 -1.7775 C 0 0 2 0 0 0 1.1703 5.5561 -1.5527 H 0 0 0 0 0 0 0.3376 3.9360 -0.5355 N 0 0 0 0 0 0 -0.5317 2.8206 -0.6797 C 0 0 0 0 0 0 -1.8390 2.8868 -0.1406 C 0 0 0 0 0 0 -2.7193 1.7983 -0.2669 C 0 0 0 0 0 0 -2.2985 0.6368 -0.9365 C 0 0 0 0 0 0 -1.0028 0.5699 -1.4815 C 0 0 0 0 0 0 -0.1102 1.6581 -1.3743 C 0 0 0 0 0 0 1.1228 1.4792 -1.9000 N 0 0 0 0 0 0 0.7583 4.3952 0.6750 C 0 0 0 0 0 0 1.3410 5.4696 0.8239 O 0 0 0 0 0 0 0.4683 3.5818 1.9122 C 0 0 0 0 0 0 0.8390 2.2186 1.9994 C 0 0 0 0 0 0 0.5805 1.4829 3.1732 C 0 0 0 0 0 0 -0.0307 2.1071 4.2762 C 0 0 0 0 0 0 -0.3758 3.4696 4.2093 C 0 0 0 0 0 0 -0.1195 4.2060 3.0353 C 0 0 0 0 0 0 -0.2791 1.3994 5.4026 F 0 0 0 0 0 0 -0.2337 4.7151 -2.8175 C 0 0 0 0 0 0 -1.4367 5.3678 -2.8101 C 0 0 0 0 0 0 -2.0187 5.1612 -4.0912 C 0 0 0 0 0 0 -1.1282 4.3976 -4.7899 C 0 0 0 0 0 0 -0.0369 4.1170 -4.0289 O 0 0 0 0 0 0 3.2058 4.5486 -2.7507 C 0 0 0 0 0 0 3.1834 5.7725 -2.8773 O 0 0 0 0 0 0 4.5101 3.8275 -3.0871 C 0 0 0 0 0 0 6.1414 1.5330 -3.1863 H 0 0 0 0 0 0 5.3336 0.7683 -4.5528 H 0 0 0 0 0 0 6.1432 2.3146 -4.7643 H 0 0 0 0 0 0 3.0445 0.7046 -3.3026 H 0 0 0 0 0 0 3.9253 1.3110 -1.9172 H 0 0 0 0 0 0 -2.1729 3.7762 0.3744 H 0 0 0 0 0 0 -3.7151 1.8549 0.1494 H 0 0 0 0 0 0 -2.9706 -0.2033 -1.0350 H 0 0 0 0 0 0 -0.7049 -0.3328 -1.9941 H 0 0 0 0 0 0 1.3193 0.5159 -2.1287 H 0 0 0 0 0 0 1.3225 1.7314 1.1644 H 0 0 0 0 0 0 0.8546 0.4402 3.2341 H 0 0 0 0 0 0 -0.8319 3.9480 5.0634 H 0 0 0 0 0 0 -0.3743 5.2560 2.9953 H 0 0 0 0 0 0 -1.8460 5.9259 -1.9808 H 0 0 0 0 0 0 -2.9674 5.5264 -4.4568 H 0 0 0 0 0 0 -1.1117 3.9855 -5.7886 H 0 0 0 0 0 0 5.0916 4.4515 -3.7661 H 0 0 0 0 0 0 5.0909 3.7202 -2.1712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 26 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC04412507 > 2_S_33_4_1_3 > 7_S_9_26_6_8 > 52.0863 > 5.79179e-05 > 1 > 2_S_33_4_1_3 > 7_S_9_26_6_8 > 2_S_33_4_1_3 > 7_S_9_26_6_8 > ZINC04412507-2606 $$$$ ZINC04412851 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 7.1894 -10.8155 -0.5736 C 0 0 0 0 0 0 7.7184 -9.5235 -0.7413 C 0 0 0 0 0 0 6.9397 -8.4660 -0.2616 C 0 0 0 0 0 0 5.6964 -8.7042 0.3527 C 0 0 0 0 0 0 5.1834 -9.9233 0.5182 N 0 0 0 0 0 0 5.9317 -10.9533 0.0557 C 0 0 0 0 0 0 5.1377 -7.5008 0.7293 N 0 0 0 0 0 0 6.0569 -6.5993 0.3484 C 0 0 0 0 0 0 7.1695 -7.1053 -0.2739 O 0 0 0 0 0 0 5.9529 -5.1510 0.4822 C 0 0 0 0 0 0 4.7278 -4.5370 0.1441 C 0 0 0 0 0 0 4.5699 -3.1338 0.2344 C 0 0 0 0 0 0 5.6471 -2.3510 0.6971 C 0 0 0 0 0 0 6.8703 -2.9574 1.0382 C 0 0 0 0 0 0 7.0325 -4.3524 0.9320 C 0 0 0 0 0 0 8.5506 -5.0345 1.4016 Cl 0 0 0 0 0 0 3.3565 -2.4655 -0.0791 N 0 0 0 0 0 0 2.3936 -2.8332 -0.9413 C 0 0 0 0 0 0 2.3853 -3.8848 -1.5770 O 0 0 0 0 0 0 1.2459 -1.8716 -1.0435 C 0 0 0 0 0 0 1.4547 -0.4726 -0.9997 C 0 0 0 0 0 0 0.3648 0.4123 -1.1163 C 0 0 0 0 0 0 -0.9399 -0.0858 -1.2892 C 0 0 0 0 0 0 -1.1575 -1.4877 -1.3282 C 0 0 0 0 0 0 -0.0636 -2.3672 -1.2240 C 0 0 0 0 0 0 -2.4212 -2.0114 -1.4767 O 0 0 0 0 0 0 -3.4744 -1.0883 -1.2242 C 0 0 0 0 0 0 -3.1768 0.2382 -1.9405 C 0 0 0 0 0 0 -1.9813 0.8047 -1.4150 O 0 0 0 0 0 0 7.7294 -11.6853 -0.9172 H 0 0 0 0 0 0 8.6739 -9.3537 -1.2148 H 0 0 0 0 0 0 5.5075 -11.9369 0.1942 H 0 0 0 0 0 0 3.9142 -5.1711 -0.1797 H 0 0 0 0 0 0 5.5506 -1.2788 0.7884 H 0 0 0 0 0 0 7.6918 -2.3507 1.3903 H 0 0 0 0 0 0 3.2129 -1.5651 0.3473 H 0 0 0 0 0 0 2.4489 -0.0631 -0.8975 H 0 0 0 0 0 0 0.5270 1.4799 -1.0901 H 0 0 0 0 0 0 -0.2336 -3.4338 -1.2730 H 0 0 0 0 0 0 -4.4107 -1.5140 -1.5853 H 0 0 0 0 0 0 -3.5821 -0.9337 -0.1497 H 0 0 0 0 0 0 -3.0725 0.0835 -3.0155 H 0 0 0 0 0 0 -3.9959 0.9422 -1.7930 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC04412851 > -13.1358 > 9.22026e-05 > 1 > ZINC04412851-2607 $$$$ ZINC04414352 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.7237 -1.9048 1.0387 C 0 0 0 0 0 0 -5.9641 -1.3672 -0.3619 C 0 0 0 0 0 0 -6.3487 -0.0185 -0.5134 C 0 0 0 0 0 0 -6.5809 0.5194 -1.7936 C 0 0 0 0 0 0 -6.4284 -0.2888 -2.9353 C 0 0 0 0 0 0 -6.0391 -1.6339 -2.7956 C 0 0 0 0 0 0 -5.8041 -2.1766 -1.5145 C 0 0 0 0 0 0 -5.3947 -3.5236 -1.4185 N 0 0 0 0 0 0 -4.1397 -3.9999 -1.3825 C 0 0 0 0 0 0 -4.1282 -5.3361 -1.3262 N 0 0 0 0 0 0 -5.4624 -5.7316 -1.3187 N 0 0 0 0 0 0 -6.1825 -4.6075 -1.3809 C 0 0 0 0 0 0 -7.9912 -4.5536 -1.4087 S 0 0 0 0 0 0 -2.9090 -3.1491 -1.4088 C 0 0 0 0 0 0 -2.1407 -3.2035 -0.0793 C 0 0 0 0 0 0 -1.0166 -2.2638 -0.0723 N 0 0 0 0 0 0 -1.2011 -0.9705 0.3178 C 0 0 0 0 0 0 -2.2873 -0.5112 0.6734 O 0 0 0 0 0 0 0.0332 -0.1100 0.2768 C 0 0 0 0 0 0 -0.0072 1.2475 0.6648 C 0 0 0 0 0 0 1.1629 2.0312 0.6156 C 0 0 0 0 0 0 2.3758 1.4627 0.1789 C 0 0 0 0 0 0 2.4223 0.1091 -0.2102 C 0 0 0 0 0 0 1.2520 -0.6773 -0.1617 C 0 0 0 0 0 0 1.2638 -2.0915 -0.5614 C 0 0 0 0 0 0 0.1855 -2.8037 -0.5097 N 0 0 0 0 0 0 -4.6985 -1.7011 1.3462 H 0 0 0 0 0 0 -6.3895 -1.4206 1.7533 H 0 0 0 0 0 0 -5.9004 -2.9780 1.1063 H 0 0 0 0 0 0 -6.4647 0.6125 0.3562 H 0 0 0 0 0 0 -6.8758 1.5538 -1.8985 H 0 0 0 0 0 0 -6.6077 0.1232 -3.9178 H 0 0 0 0 0 0 -5.9202 -2.2496 -3.6757 H 0 0 0 0 0 0 -8.1361 -5.8803 -1.3555 H 0 0 0 0 0 0 -3.1755 -2.1196 -1.6470 H 0 0 0 0 0 0 -2.2694 -3.4962 -2.2204 H 0 0 0 0 0 0 -1.7812 -4.2193 0.0944 H 0 0 0 0 0 0 -2.8151 -2.9933 0.7520 H 0 0 0 0 0 0 -0.9370 1.6863 1.0001 H 0 0 0 0 0 0 1.1285 3.0696 0.9137 H 0 0 0 0 0 0 3.2713 2.0664 0.1426 H 0 0 0 0 0 0 3.3566 -0.3191 -0.5442 H 0 0 0 0 0 0 2.1947 -2.5431 -0.9059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 M END > ZINC04414352 > 33.8052 > 6.62205e-05 > 1 > ZINC04414352-2608 $$$$ ZINC04420125 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.6156 1.1571 0.0552 C 0 0 0 0 0 0 -0.7710 1.6765 1.4427 C 0 0 0 0 0 0 -0.1913 2.6999 2.1393 C 0 0 0 0 0 0 -0.7761 2.6774 3.4362 C 0 0 0 0 0 0 -1.6701 1.6433 3.4401 C 0 0 0 0 0 0 -1.6749 1.0239 2.2253 O 0 0 0 0 0 0 -2.5693 1.1162 4.4575 C 0 0 0 0 0 0 -3.4734 0.0239 4.3485 C 0 0 0 0 0 0 -4.0437 -0.0409 5.5863 C 0 0 0 0 0 0 -3.5279 0.9849 6.3672 N 0 0 0 0 0 0 -2.5989 1.6734 5.6641 N 0 0 0 0 0 0 -3.8140 1.3774 7.6954 C 0 0 0 0 0 0 -2.7599 1.5460 8.6183 C 0 0 0 0 0 0 -3.0346 1.9366 9.9438 C 0 0 0 0 0 0 -4.3649 2.1635 10.3482 C 0 0 0 0 0 0 -5.4180 2.0064 9.4265 C 0 0 0 0 0 0 -5.1435 1.6245 8.0997 C 0 0 0 0 0 0 -7.0466 2.2747 9.9253 Cl 0 0 0 0 0 0 -5.0373 -1.0769 5.9669 C 0 0 0 0 0 0 -5.6933 -1.6690 5.1110 O 0 0 0 0 0 0 -5.1411 -1.3817 7.2590 N 0 0 0 0 0 0 -6.0717 -2.3347 7.8306 C 0 0 0 0 0 0 -6.0851 -2.2249 9.3462 C 0 0 0 0 0 0 -7.0589 -2.8994 10.1027 C 0 0 0 0 0 0 -7.0417 -2.7606 11.5011 C 0 0 0 0 0 0 -6.0498 -1.9559 12.0859 C 0 0 0 0 0 0 -5.1160 -1.3233 11.2492 C 0 0 0 0 0 0 -5.1259 -1.4517 9.9078 N 0 0 0 0 0 0 -0.2880 0.1176 0.0673 H 0 0 0 0 0 0 0.1210 1.7381 -0.4995 H 0 0 0 0 0 0 -1.5621 1.2075 -0.4832 H 0 0 0 0 0 0 0.5588 3.3807 1.7643 H 0 0 0 0 0 0 -0.5789 3.3305 4.2735 H 0 0 0 0 0 0 -3.6618 -0.6183 3.5013 H 0 0 0 0 0 0 -1.7399 1.3760 8.3027 H 0 0 0 0 0 0 -2.2251 2.0631 10.6477 H 0 0 0 0 0 0 -4.5803 2.4599 11.3643 H 0 0 0 0 0 0 -5.9564 1.5178 7.3970 H 0 0 0 0 0 0 -4.5803 -0.9063 7.9563 H 0 0 0 0 0 0 -7.0767 -2.1524 7.4461 H 0 0 0 0 0 0 -5.7856 -3.3466 7.5413 H 0 0 0 0 0 0 -7.8108 -3.5086 9.6222 H 0 0 0 0 0 0 -7.7768 -3.2614 12.1140 H 0 0 0 0 0 0 -6.0042 -1.8227 13.1565 H 0 0 0 0 0 0 -4.3411 -0.6969 11.6659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 M END > ZINC04420125 > -56.1804 > 0.000109343 > 1 > ZINC04420125-2609 $$$$ ZINC04422547 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.3095 3.3992 1.2658 C 0 0 0 0 0 0 -3.2940 1.8763 1.3953 C 0 0 0 0 0 0 -2.6353 1.3437 0.2571 O 0 0 0 0 0 0 -2.6146 -0.0588 0.3064 N 0 0 0 0 0 0 -1.5085 -0.6672 0.7632 C 0 0 0 0 0 0 -0.6356 -0.0729 1.3937 O 0 0 0 0 0 0 -1.3817 -2.1035 0.4152 C 0 0 0 0 0 0 -2.4434 -2.9576 0.2899 C 0 0 0 0 0 0 -1.8297 -4.2196 0.0392 C 0 0 0 0 0 0 -0.5045 -4.1218 0.0252 N 0 0 0 0 0 0 -0.2078 -2.8219 0.2585 N 0 0 0 0 0 0 1.1501 -2.4181 0.3092 C 0 0 0 0 0 0 1.5914 -1.2595 -0.3685 C 0 0 0 0 0 0 2.9480 -0.8817 -0.3179 C 0 0 0 0 0 0 3.8720 -1.6638 0.3999 C 0 0 0 0 0 0 3.4416 -2.8264 1.0658 C 0 0 0 0 0 0 2.0851 -3.2046 1.0178 C 0 0 0 0 0 0 5.1748 -1.3007 0.4454 F 0 0 0 0 0 0 -2.4790 -5.5224 -0.1779 C 0 0 0 0 0 0 -3.8778 -5.6573 -0.0224 C 0 0 0 0 0 0 -4.5089 -6.8996 -0.2322 C 0 0 0 0 0 0 -3.7471 -8.0237 -0.6018 C 0 0 0 0 0 0 -2.3541 -7.9035 -0.7605 C 0 0 0 0 0 0 -1.7254 -6.6606 -0.5498 C 0 0 0 0 0 0 -2.2943 3.7937 1.2135 H 0 0 0 0 0 0 -3.8363 3.7108 0.3638 H 0 0 0 0 0 0 -3.8038 3.8602 2.1209 H 0 0 0 0 0 0 -4.3152 1.4969 1.4623 H 0 0 0 0 0 0 -2.7712 1.5894 2.3102 H 0 0 0 0 0 0 -3.2601 -0.4520 -0.3608 H 0 0 0 0 0 0 -3.4932 -2.7310 0.3838 H 0 0 0 0 0 0 0.8943 -0.6533 -0.9268 H 0 0 0 0 0 0 3.2837 0.0081 -0.8289 H 0 0 0 0 0 0 4.1543 -3.4269 1.6108 H 0 0 0 0 0 0 1.7576 -4.1005 1.5252 H 0 0 0 0 0 0 -4.4801 -4.8092 0.2641 H 0 0 0 0 0 0 -5.5783 -6.9910 -0.1084 H 0 0 0 0 0 0 -4.2296 -8.9771 -0.7626 H 0 0 0 0 0 0 -1.7649 -8.7636 -1.0438 H 0 0 0 0 0 0 -0.6547 -6.5830 -0.6763 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC04422547 > 19.7592 > 9.67239e-05 > 1 > ZINC04422547-2610 $$$$ ZINC04427983 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.6231 3.4390 0.8533 C 0 0 0 0 0 0 0.6625 2.0561 0.2150 C 0 0 0 0 0 0 1.7505 1.5807 -0.1004 O 0 0 0 0 0 0 -0.5347 1.4688 0.0546 N 0 0 0 0 0 0 -0.8513 0.2723 -0.4827 C 0 0 0 0 0 0 -0.0055 -0.4898 -0.9577 O 0 0 0 0 0 0 -2.2935 -0.0678 -0.4396 C 0 0 0 0 0 0 -2.6163 -1.3228 -0.8232 C 0 0 0 0 0 0 -3.9873 -1.7980 -0.8720 C 0 0 0 0 0 0 -4.3230 -3.0829 -1.3381 C 0 0 0 0 0 0 -5.6740 -3.4729 -1.3826 C 0 0 0 0 0 0 -6.6817 -2.5805 -0.9667 C 0 0 0 0 0 0 -6.3456 -1.2852 -0.4970 C 0 0 0 0 0 0 -4.9865 -0.9052 -0.4521 C 0 0 0 0 0 0 -4.6648 0.3469 0.0196 O 0 0 0 0 0 0 -3.3963 0.9016 -0.0502 C 0 0 0 0 0 0 -3.1985 2.1299 0.2398 N 0 0 0 0 0 0 -4.2484 2.9636 0.6420 C 0 0 0 0 0 0 -5.4081 3.1612 -0.1461 C 0 0 0 0 0 0 -6.4285 4.0277 0.2921 C 0 0 0 0 0 0 -6.2939 4.7155 1.5134 C 0 0 0 0 0 0 -5.1346 4.5386 2.2929 C 0 0 0 0 0 0 -4.1153 3.6713 1.8569 C 0 0 0 0 0 0 -2.9983 3.5163 2.6096 F 0 0 0 0 0 0 -7.2704 -0.3532 -0.0752 O 0 0 0 0 0 0 -8.6428 -0.7161 -0.0808 C 0 0 0 0 0 0 0.1069 3.4072 1.8131 H 0 0 0 0 0 0 1.6352 3.8072 1.0245 H 0 0 0 0 0 0 0.1101 4.1459 0.2014 H 0 0 0 0 0 0 -1.3332 2.0091 0.3699 H 0 0 0 0 0 0 -1.8539 -2.0313 -1.1183 H 0 0 0 0 0 0 -3.5526 -3.7673 -1.6643 H 0 0 0 0 0 0 -5.9390 -4.4578 -1.7398 H 0 0 0 0 0 0 -7.7065 -2.9145 -1.0183 H 0 0 0 0 0 0 -5.5252 2.6456 -1.0884 H 0 0 0 0 0 0 -7.3143 4.1649 -0.3116 H 0 0 0 0 0 0 -7.0756 5.3812 1.8500 H 0 0 0 0 0 0 -5.0206 5.0681 3.2269 H 0 0 0 0 0 0 -8.9909 -0.9443 -1.0890 H 0 0 0 0 0 0 -8.8324 -1.5704 0.5706 H 0 0 0 0 0 0 -9.2362 0.1191 0.2910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC04427983 > 19.2909 > 0.000127646 > 1 > ZINC04427983-2611 $$$$ ZINC04434167 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.0583 1.9581 1.0737 C 0 0 0 0 0 0 -0.6344 0.8001 1.9145 C 0 0 0 0 0 0 0.5155 0.4622 2.5740 C 0 0 0 0 0 0 0.2964 -0.7908 3.2101 C 0 0 0 0 0 0 -0.9876 -1.1341 2.8904 C 0 0 0 0 0 0 -1.5657 -0.1790 2.1049 O 0 0 0 0 0 0 1.7576 1.2229 2.6353 C 0 0 0 0 0 0 2.0533 2.4002 2.0746 N 0 0 0 0 0 0 3.3517 2.6756 2.4390 N 0 0 0 0 0 0 3.7394 1.6438 3.1909 C 0 0 0 0 0 0 2.7844 0.6964 3.3539 O 0 0 0 0 0 0 5.2869 1.3679 3.9758 S 0 0 0 0 0 0 6.1405 2.8785 3.4075 C 0 0 0 0 0 0 7.5840 3.0232 3.8891 C 0 0 0 0 0 0 8.2572 3.9565 3.4612 O 0 0 0 0 0 0 8.0254 2.0968 4.7584 N 0 0 0 0 0 0 9.2958 1.9525 5.3812 C 0 0 0 0 0 0 10.2776 2.9723 5.4173 C 0 0 0 0 0 0 11.5073 2.7549 6.0680 C 0 0 0 0 0 0 11.7708 1.5217 6.6953 C 0 0 0 0 0 0 13.0014 1.3013 7.3474 C 0 0 0 0 0 0 13.2568 0.0661 7.9744 C 0 0 0 0 0 0 12.2832 -0.9514 7.9515 C 0 0 0 0 0 0 11.0522 -0.7358 7.3014 C 0 0 0 0 0 0 10.7915 0.4993 6.6716 C 0 0 0 0 0 0 9.5616 0.7213 6.0189 C 0 0 0 0 0 0 -0.4158 2.0549 0.1984 H 0 0 0 0 0 0 -0.9972 2.8882 1.6391 H 0 0 0 0 0 0 -2.0853 1.8400 0.7277 H 0 0 0 0 0 0 0.9852 -1.3599 3.8171 H 0 0 0 0 0 0 -1.6194 -1.9795 3.1242 H 0 0 0 0 0 0 6.1417 2.8991 2.3169 H 0 0 0 0 0 0 5.5818 3.7538 3.7408 H 0 0 0 0 0 0 7.3474 1.3753 4.9567 H 0 0 0 0 0 0 10.1119 3.9354 4.9590 H 0 0 0 0 0 0 12.2450 3.5437 6.0830 H 0 0 0 0 0 0 13.7532 2.0768 7.3695 H 0 0 0 0 0 0 14.2007 -0.1003 8.4731 H 0 0 0 0 0 0 12.4809 -1.8983 8.4327 H 0 0 0 0 0 0 10.3123 -1.5227 7.2890 H 0 0 0 0 0 0 8.8216 -0.0652 6.0065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 M END > ZINC04434167 > -7.02378 > 0.000179778 > 1 > ZINC04434167-2612 $$$$ ZINC04435957 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -5.1067 -0.4127 -5.3990 C 0 0 0 0 0 0 -5.8041 -0.3624 -4.1779 C 0 0 0 0 0 0 -5.1001 -0.4418 -2.9606 C 0 0 0 0 0 0 -3.6942 -0.5698 -2.9468 C 0 0 0 0 0 0 -3.0030 -0.6237 -4.1800 C 0 0 0 0 0 0 -3.7055 -0.5436 -5.3986 C 0 0 0 0 0 0 -3.0065 -0.6616 -1.6474 C 0 0 0 0 0 0 -1.7010 -0.9187 -1.4492 C 0 0 0 0 0 0 -1.0379 -0.9886 -0.0815 C 0 0 1 0 0 0 -1.7433 -0.6879 0.6946 H 0 0 0 0 0 0 -0.5638 -2.4212 0.2119 C 0 0 0 0 0 0 0.7561 -2.7280 0.3096 C 0 0 0 0 0 0 1.2890 -4.1260 0.5863 C 0 0 0 0 0 0 0.2388 -5.2150 0.2913 C 0 0 2 0 0 0 0.1015 -5.2344 -0.7917 H 0 0 0 0 0 0 -1.1268 -4.8520 0.9013 C 0 0 0 0 0 0 -1.5946 -3.4583 0.4774 C 0 0 0 0 0 0 -2.8040 -3.2409 0.4193 O 0 0 0 0 0 0 0.6980 -6.5782 0.7082 C 0 0 0 0 0 0 0.9439 -7.6570 -0.1034 C 0 0 0 0 0 0 1.3703 -8.8140 0.6120 C 0 0 0 0 0 0 1.4449 -8.6037 1.9633 C 0 0 0 0 0 0 0.9913 -6.9766 2.3849 S 0 0 0 0 0 0 1.7291 -1.7407 0.1756 N 0 0 0 0 0 0 1.3895 -0.3988 0.0717 C 0 0 0 0 0 0 0.0992 -0.0800 -0.0267 N 0 0 0 0 0 0 -0.0013 1.2659 -0.1008 N 0 0 0 0 0 0 1.2777 1.6459 -0.0403 C 0 0 0 0 0 0 2.2035 0.6405 0.0684 N 0 0 0 0 0 0 -5.6454 -0.3517 -6.3336 H 0 0 0 0 0 0 -6.8799 -0.2644 -4.1731 H 0 0 0 0 0 0 -5.6494 -0.4065 -2.0308 H 0 0 0 0 0 0 -1.9291 -0.7191 -4.2126 H 0 0 0 0 0 0 -3.1673 -0.5821 -6.3344 H 0 0 0 0 0 0 -3.6253 -0.5018 -0.7756 H 0 0 0 0 0 0 -1.0429 -1.0914 -2.2860 H 0 0 0 0 0 0 2.1956 -4.3114 0.0079 H 0 0 0 0 0 0 1.5742 -4.1646 1.6387 H 0 0 0 0 0 0 -1.8787 -5.5823 0.6020 H 0 0 0 0 0 0 -1.0761 -4.8750 1.9895 H 0 0 0 0 0 0 0.8330 -7.6578 -1.1782 H 0 0 0 0 0 0 1.6028 -9.7456 0.1159 H 0 0 0 0 0 0 1.7355 -9.3000 2.7371 H 0 0 0 0 0 0 2.7111 -1.9541 0.2679 H 0 0 0 0 0 0 1.5558 2.6895 -0.0763 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 29 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC04435957 > 9_S_26_11_8_10 > 14_R_19_16_13_15 > 8.6521 > 5.75705e-05 > 1 > 9_S_26_11_8_10 > 14_R_19_16_13_15 > 9_S_26_11_8_10 > 14_R_19_16_13_15 > ZINC04435957-2613 $$$$ ZINC04437087 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.6064 2.8226 0.2334 C 0 0 0 0 0 0 3.1547 2.5018 0.4209 C 0 0 0 0 0 0 2.3912 2.5333 1.6221 C 0 0 0 0 0 0 1.1471 2.1598 1.1978 C 0 0 0 0 0 0 1.1877 1.9084 -0.1598 N 0 0 0 0 0 0 2.4316 2.1436 -0.6325 N 0 0 0 0 0 0 0.1522 1.4978 -1.0334 C 0 0 0 0 0 0 -0.6977 0.4247 -0.6836 C 0 0 0 0 0 0 -1.7364 0.0322 -1.5508 C 0 0 0 0 0 0 -1.9282 0.7077 -2.7715 C 0 0 0 0 0 0 -1.0769 1.7711 -3.1292 C 0 0 0 0 0 0 -0.0357 2.1621 -2.2642 C 0 0 0 0 0 0 0.0010 2.0658 1.9157 N 0 0 0 0 0 0 -0.2127 2.2174 3.2324 C 0 0 0 0 0 0 0.6661 2.4502 4.0591 O 0 0 0 0 0 0 -1.6636 2.0627 3.6976 C 0 0 0 0 0 0 -2.5294 2.0278 2.5650 O 0 0 0 0 0 0 -3.8398 1.7933 2.7308 C 0 0 0 0 0 0 -4.3590 1.5822 3.8261 O 0 0 0 0 0 0 -4.5908 1.7949 1.4420 C 0 0 0 0 0 0 -3.9771 2.1469 0.2162 C 0 0 0 0 0 0 -4.7102 2.1287 -0.9864 C 0 0 0 0 0 0 -6.0767 1.7565 -0.9937 C 0 0 0 0 0 0 -6.6865 1.4159 0.2299 C 0 0 0 0 0 0 -5.9563 1.4349 1.4346 C 0 0 0 0 0 0 -6.8699 1.7001 -2.1202 O 0 0 0 0 0 0 -6.3591 1.9605 -3.3540 C 0 0 0 0 0 0 -5.8971 3.2324 -3.4473 F 0 0 0 0 0 0 -5.3618 1.0982 -3.6748 F 0 0 0 0 0 0 5.1430 1.9716 -0.1859 H 0 0 0 0 0 0 4.7352 3.6655 -0.4456 H 0 0 0 0 0 0 5.0798 3.0815 1.1803 H 0 0 0 0 0 0 2.7092 2.7992 2.6199 H 0 0 0 0 0 0 -0.5445 -0.1138 0.2401 H 0 0 0 0 0 0 -2.3847 -0.7902 -1.2839 H 0 0 0 0 0 0 -2.7252 0.4059 -3.4370 H 0 0 0 0 0 0 -1.2180 2.2842 -4.0697 H 0 0 0 0 0 0 0.6226 2.9736 -2.5407 H 0 0 0 0 0 0 -0.8319 1.8723 1.3806 H 0 0 0 0 0 0 -1.7460 1.1434 4.2805 H 0 0 0 0 0 0 -1.9241 2.8982 4.3498 H 0 0 0 0 0 0 -2.9378 2.4371 0.1734 H 0 0 0 0 0 0 -4.1961 2.4031 -1.8953 H 0 0 0 0 0 0 -7.7292 1.1337 0.2428 H 0 0 0 0 0 0 -6.4521 1.1657 2.3572 H 0 0 0 0 0 0 -7.1511 1.8408 -4.0917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 46 1 0 0 0 M END > ZINC04437087 > -12.0505 > 7.29569e-05 > 1 > ZINC04437087-2614 $$$$ ZINC04437656 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 8.2993 -3.6088 -1.1361 C 0 0 0 0 0 0 7.3852 -3.5735 -2.3188 C 0 0 0 0 0 0 6.0967 -3.1294 -2.4183 C 0 0 0 0 0 0 5.6838 -3.3239 -3.7640 C 0 0 0 0 0 0 6.7191 -3.8751 -4.4676 C 0 0 0 0 0 0 7.7726 -4.0329 -3.5734 N 0 0 0 0 0 0 9.0383 -4.5712 -3.8889 C 0 0 0 0 0 0 10.1531 -3.7296 -4.0306 C 0 0 0 0 0 0 11.3890 -4.3141 -4.3481 C 0 0 0 0 0 0 11.5524 -5.6402 -4.5218 N 0 0 0 0 0 0 10.4767 -6.4391 -4.3826 C 0 0 0 0 0 0 9.1972 -5.9546 -4.0687 C 0 0 0 0 0 0 6.8380 -4.2666 -5.9087 C 0 0 0 0 0 0 4.3757 -2.9866 -4.3501 C 0 0 0 0 0 0 3.5293 -1.9723 -4.0641 C 0 0 0 0 0 0 3.6998 -0.8392 -3.1760 C 0 0 0 0 0 0 4.6567 -0.5245 -2.4686 O 0 0 0 0 0 0 2.5549 -0.1397 -3.2893 N 0 0 0 0 0 0 1.7030 -0.7223 -4.1621 C 0 0 0 0 0 0 0.5770 -0.3631 -4.4911 O 0 0 0 0 0 0 2.2931 -1.8136 -4.6365 N 0 0 0 0 0 0 2.3766 1.1127 -2.5286 C 0 0 0 0 0 0 1.0988 1.9094 -2.7583 C 0 0 0 0 0 0 -0.0180 1.7124 -1.9180 C 0 0 0 0 0 0 -1.2023 2.4450 -2.1310 C 0 0 0 0 0 0 -1.2749 3.3765 -3.1850 C 0 0 0 0 0 0 -0.1626 3.5736 -4.0265 C 0 0 0 0 0 0 1.0215 2.8423 -3.8156 C 0 0 0 0 0 0 2.0847 3.0363 -4.6324 F 0 0 0 0 0 0 8.6817 -4.6155 -0.9653 H 0 0 0 0 0 0 9.1485 -2.9406 -1.2800 H 0 0 0 0 0 0 7.7776 -3.2928 -0.2325 H 0 0 0 0 0 0 5.5210 -2.7178 -1.6019 H 0 0 0 0 0 0 10.0584 -2.6618 -3.9004 H 0 0 0 0 0 0 12.2704 -3.7014 -4.4667 H 0 0 0 0 0 0 10.6416 -7.4966 -4.5270 H 0 0 0 0 0 0 8.3580 -6.6254 -3.9631 H 0 0 0 0 0 0 7.7636 -3.8877 -6.3431 H 0 0 0 0 0 0 6.8317 -5.3511 -6.0170 H 0 0 0 0 0 0 6.0146 -3.8656 -6.4989 H 0 0 0 0 0 0 4.0285 -3.7155 -5.0666 H 0 0 0 0 0 0 1.8905 -2.4469 -5.3068 H 0 0 0 0 0 0 3.2212 1.7707 -2.7423 H 0 0 0 0 0 0 2.4503 0.8818 -1.4648 H 0 0 0 0 0 0 0.0282 0.9943 -1.1125 H 0 0 0 0 0 0 -2.0569 2.2885 -1.4883 H 0 0 0 0 0 0 -2.1835 3.9361 -3.3516 H 0 0 0 0 0 0 -0.2136 4.2827 -4.8391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 M END > ZINC04437656 > -29.8445 > 6.26303e-05 > 1 > ZINC04437656-2615 $$$$ ZINC04437769 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.8049 -2.0534 -0.1250 C 0 0 0 0 0 0 1.2103 -0.6950 0.0615 C 0 0 0 0 0 0 -0.0890 -0.3265 0.2649 C 0 0 0 0 0 0 -0.1150 1.0890 0.3865 C 0 0 0 0 0 0 1.1593 1.5659 0.2502 C 0 0 0 0 0 0 1.9801 0.4621 0.0514 N 0 0 0 0 0 0 3.3756 0.5069 -0.1385 C 0 0 0 0 0 0 3.9273 0.3567 -1.4235 C 0 0 0 0 0 0 5.3257 0.4113 -1.5663 C 0 0 0 0 0 0 6.1109 0.6146 -0.4176 C 0 0 0 0 0 0 5.5898 0.7604 0.8164 N 0 0 0 0 0 0 4.2479 0.7039 0.9491 C 0 0 0 0 0 0 1.7026 2.9609 0.2773 C 0 0 0 0 0 0 -1.2965 1.9396 0.6075 C 0 0 0 0 0 0 -2.5728 1.7808 0.1912 C 0 0 0 0 0 0 -3.1423 0.7913 -0.7049 C 0 0 0 0 0 0 -2.5763 -0.0951 -1.3423 O 0 0 0 0 0 0 -4.4577 1.0990 -0.7491 N 0 0 0 0 0 0 -4.7348 2.1898 -0.0113 C 0 0 0 0 0 0 -5.8292 2.7274 0.1351 O 0 0 0 0 0 0 -3.6060 2.6121 0.5433 N 0 0 0 0 0 0 -5.5410 0.3859 -1.4539 C 0 0 0 0 0 0 -5.2535 -1.0270 -1.9471 C 0 0 0 0 0 0 -5.0567 -1.2746 -3.3225 C 0 0 0 0 0 0 -4.7890 -2.5816 -3.7753 C 0 0 0 0 0 0 -4.7174 -3.6458 -2.8553 C 0 0 0 0 0 0 -4.9124 -3.4016 -1.4818 C 0 0 0 0 0 0 -5.1795 -2.0963 -1.0278 C 0 0 0 0 0 0 -5.3633 -1.8692 0.2952 F 0 0 0 0 0 0 2.2093 -2.1662 -1.1307 H 0 0 0 0 0 0 2.6088 -2.2307 0.5896 H 0 0 0 0 0 0 1.0526 -2.8289 0.0200 H 0 0 0 0 0 0 -0.9230 -1.0109 0.3255 H 0 0 0 0 0 0 3.2884 0.2037 -2.2810 H 0 0 0 0 0 0 5.7885 0.3003 -2.5355 H 0 0 0 0 0 0 7.1873 0.6625 -0.4921 H 0 0 0 0 0 0 3.8601 0.8234 1.9502 H 0 0 0 0 0 0 2.2441 3.1466 1.2048 H 0 0 0 0 0 0 2.3854 3.1320 -0.5550 H 0 0 0 0 0 0 0.9048 3.6989 0.2006 H 0 0 0 0 0 0 -1.1054 2.7697 1.2704 H 0 0 0 0 0 0 -3.5151 3.4038 1.1578 H 0 0 0 0 0 0 -6.4111 0.3201 -0.7974 H 0 0 0 0 0 0 -5.8555 1.0009 -2.2978 H 0 0 0 0 0 0 -5.1009 -0.4627 -4.0335 H 0 0 0 0 0 0 -4.6332 -2.7663 -4.8286 H 0 0 0 0 0 0 -4.5085 -4.6475 -3.2012 H 0 0 0 0 0 0 -4.8546 -4.2120 -0.7710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 M END > ZINC04437769 > -15.3894 > 0.000118419 > 1 > ZINC04437769-2616 $$$$ ZINC04442234 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.2312 3.0786 -4.8882 C 0 0 0 0 0 0 1.9313 2.9669 -4.3273 O 0 0 0 0 0 0 1.4050 4.0624 -3.6807 C 0 0 0 0 0 0 2.0838 5.2961 -3.5172 C 0 0 0 0 0 0 1.4745 6.3565 -2.8178 C 0 0 0 0 0 0 0.1865 6.1960 -2.2676 C 0 0 0 0 0 0 -0.5017 4.9804 -2.4485 C 0 0 0 0 0 0 0.1082 3.9223 -3.1480 C 0 0 0 0 0 0 -0.4076 7.2342 -1.5143 N 0 0 0 0 0 0 -1.6347 7.8015 -1.8113 C 0 0 0 0 0 0 -1.8846 8.7888 -0.9017 C 0 0 0 0 0 0 -0.7811 8.8345 -0.0067 C 0 0 0 0 0 0 0.1045 7.8608 -0.3767 C 0 0 0 0 0 0 1.3714 7.5091 0.1983 C 0 0 0 0 0 0 1.8802 6.3338 0.6476 C 0 0 0 0 0 0 3.2944 6.2631 1.0287 C 0 0 0 0 0 0 4.0525 7.2310 1.0829 O 0 0 0 0 0 0 3.7845 5.0487 1.2927 N 0 0 0 0 0 0 3.1217 3.8878 1.2535 C 0 0 0 0 0 0 3.7365 2.8456 1.4704 O 0 0 0 0 0 0 1.7897 3.9332 0.9844 N 0 0 0 0 0 0 1.0958 5.0882 0.7666 C 0 0 0 0 0 0 -0.1371 5.0678 0.6901 O 0 0 0 0 0 0 1.0840 2.6955 0.9095 C 0 0 0 0 0 0 0.3797 2.2042 2.0326 C 0 0 0 0 0 0 -0.3204 0.9849 1.9467 C 0 0 0 0 0 0 -0.3205 0.2536 0.7441 C 0 0 0 0 0 0 0.3798 0.7389 -0.3761 C 0 0 0 0 0 0 1.0819 1.9569 -0.2963 C 0 0 0 0 0 0 -0.9949 -0.9168 0.6645 F 0 0 0 0 0 0 3.4983 2.1365 -5.3670 H 0 0 0 0 0 0 3.9801 3.2821 -4.1216 H 0 0 0 0 0 0 3.2712 3.8581 -5.6502 H 0 0 0 0 0 0 3.0739 5.4543 -3.9161 H 0 0 0 0 0 0 1.9996 7.2924 -2.6937 H 0 0 0 0 0 0 -1.4838 4.8478 -2.0175 H 0 0 0 0 0 0 -0.4194 2.9869 -3.2648 H 0 0 0 0 0 0 -2.2142 7.4535 -2.6546 H 0 0 0 0 0 0 -2.7655 9.4144 -0.8835 H 0 0 0 0 0 0 -0.6565 9.5043 0.8319 H 0 0 0 0 0 0 2.0556 8.3455 0.1693 H 0 0 0 0 0 0 4.7637 4.9964 1.5236 H 0 0 0 0 0 0 0.3677 2.7606 2.9583 H 0 0 0 0 0 0 -0.8617 0.6076 2.8013 H 0 0 0 0 0 0 0.3762 0.1736 -1.2960 H 0 0 0 0 0 0 1.6151 2.3186 -1.1636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04442234 > -5.01321 > 9.20259e-05 > 1 > ZINC04442234-2617 $$$$ ZINC04442888 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 5.2956 5.2782 2.3115 C 0 0 0 0 0 0 4.4412 5.0439 1.1020 C 0 0 0 0 0 0 4.5140 5.6627 -0.1246 C 0 0 0 0 0 0 3.2904 5.0580 -1.2159 S 0 0 0 0 0 0 2.7313 3.9523 0.0334 C 0 0 0 0 0 0 3.4228 4.0891 1.1701 N 0 0 0 0 0 0 1.6798 3.1470 -0.2238 N 0 0 0 0 0 0 1.6823 1.8769 -0.0695 C 0 0 0 0 0 0 0.3559 1.2534 -0.1605 C 0 0 0 0 0 0 0.1460 -0.0350 0.1812 C 0 0 0 0 0 0 1.1746 -0.8130 0.6622 O 0 0 0 0 0 0 2.4811 -0.3918 0.5500 C 0 0 0 0 0 0 2.8192 0.9386 0.1886 C 0 0 0 0 0 0 4.1911 1.2570 0.0206 C 0 0 0 0 0 0 5.1941 0.3014 0.2700 C 0 0 0 0 0 0 4.8441 -0.9999 0.6632 C 0 0 0 0 0 0 3.4887 -1.3456 0.7940 C 0 0 0 0 0 0 6.5099 0.6261 0.1254 O 0 0 0 0 0 0 -1.1877 -0.6694 0.1687 C 0 0 0 0 0 0 -2.3761 0.0945 0.2382 C 0 0 0 0 0 0 -3.6319 -0.5435 0.2086 C 0 0 0 0 0 0 -3.7101 -1.9455 0.1064 C 0 0 0 0 0 0 -2.5309 -2.7111 0.0353 C 0 0 0 0 0 0 -1.2744 -2.0751 0.0657 C 0 0 0 0 0 0 5.4296 6.7024 -0.5977 C 0 0 0 0 0 0 6.3424 7.1323 0.1045 O 0 0 0 0 0 0 5.2601 7.2705 -2.0027 C 0 0 0 0 0 0 5.2237 6.3125 2.6480 H 0 0 0 0 0 0 4.9993 4.6407 3.1450 H 0 0 0 0 0 0 6.3448 5.0740 2.0981 H 0 0 0 0 0 0 -0.4402 1.8932 -0.5099 H 0 0 0 0 0 0 4.4964 2.2325 -0.3161 H 0 0 0 0 0 0 5.6131 -1.7350 0.8520 H 0 0 0 0 0 0 3.2169 -2.3513 1.0783 H 0 0 0 0 0 0 6.6625 1.5431 -0.0446 H 0 0 0 0 0 0 -2.3434 1.1696 0.3300 H 0 0 0 0 0 0 -4.5369 0.0439 0.2674 H 0 0 0 0 0 0 -4.6739 -2.4336 0.0843 H 0 0 0 0 0 0 -2.5889 -3.7871 -0.0431 H 0 0 0 0 0 0 -0.3763 -2.6731 0.0065 H 0 0 0 0 0 0 4.2685 7.7071 -2.1183 H 0 0 0 0 0 0 6.0015 8.0481 -2.1854 H 0 0 0 0 0 0 5.3920 6.4871 -2.7482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04442888 > -0.490479 > 7.06648e-05 > 1 > ZINC04442888-2618 $$$$ ZINC04443112 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -12.3621 -3.9076 -2.1650 C 0 0 0 0 0 0 -11.6583 -3.2741 -1.0082 C 0 0 0 0 0 0 -12.1923 -2.9263 0.2046 C 0 0 0 0 0 0 -11.0049 -2.1933 1.2463 S 0 0 0 0 0 0 -9.7870 -2.4132 -0.0083 C 0 0 0 0 0 0 -10.3001 -2.9733 -1.1108 N 0 0 0 0 0 0 -8.5270 -1.9829 0.2093 N 0 0 0 0 0 0 -7.4866 -2.7213 0.1179 C 0 0 0 0 0 0 -6.2166 -1.9846 0.1419 C 0 0 0 0 0 0 -5.0405 -2.5769 -0.1523 C 0 0 0 0 0 0 -4.9911 -3.9027 -0.5195 O 0 0 0 0 0 0 -6.0836 -4.7206 -0.3336 C 0 0 0 0 0 0 -7.3673 -4.2074 -0.0122 C 0 0 0 0 0 0 -8.4129 -5.1321 0.2390 C 0 0 0 0 0 0 -8.2034 -6.5178 0.1091 C 0 0 0 0 0 0 -6.9372 -7.0079 -0.2476 C 0 0 0 0 0 0 -5.8785 -6.1087 -0.4595 C 0 0 0 0 0 0 -9.2227 -7.3937 0.3356 O 0 0 0 0 0 0 -3.7575 -1.8475 -0.2071 C 0 0 0 0 0 0 -2.5548 -2.5659 -0.0450 C 0 0 0 0 0 0 -1.3167 -1.8962 -0.0766 C 0 0 0 0 0 0 -1.2537 -0.5025 -0.2689 C 0 0 0 0 0 0 -2.4624 0.2186 -0.4309 C 0 0 0 0 0 0 -3.7030 -0.4486 -0.3984 C 0 0 0 0 0 0 -0.0002 0.0682 -0.2863 O 0 0 0 0 0 0 0.0949 1.4708 -0.4864 C 0 0 0 0 0 0 -12.4358 -3.2146 -3.0033 H 0 0 0 0 0 0 -11.8268 -4.7907 -2.5144 H 0 0 0 0 0 0 -13.3732 -4.2166 -1.9006 H 0 0 0 0 0 0 -13.2102 -3.0378 0.5456 H 0 0 0 0 0 0 -6.2865 -0.9393 0.4017 H 0 0 0 0 0 0 -9.3873 -4.7960 0.5491 H 0 0 0 0 0 0 -6.7747 -8.0716 -0.3451 H 0 0 0 0 0 0 -4.8989 -6.4846 -0.7149 H 0 0 0 0 0 0 -10.0507 -6.9738 0.5124 H 0 0 0 0 0 0 -2.5740 -3.6352 0.1078 H 0 0 0 0 0 0 -0.4020 -2.4569 0.0485 H 0 0 0 0 0 0 -2.4659 1.2866 -0.5843 H 0 0 0 0 0 0 -4.6041 0.1291 -0.5375 H 0 0 0 0 0 0 1.1443 1.7650 -0.4772 H 0 0 0 0 0 0 -0.3212 1.7649 -1.4510 H 0 0 0 0 0 0 -0.4088 2.0219 0.3088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04443112 > 2.06242 > 9.2385e-05 > 1 > ZINC04443112-2619 $$$$ ZINC04443157 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -13.1180 -3.8327 -1.3871 C 0 0 0 0 0 0 -11.9324 -3.3230 -0.6449 C 0 0 0 0 0 0 -11.9261 -3.1762 0.6819 N 0 0 0 0 0 0 -10.7244 -2.6638 1.1475 N 0 0 0 0 0 0 -9.8220 -2.4814 0.1750 C 0 0 0 0 0 0 -10.4316 -2.8713 -1.4361 S 0 0 0 0 0 0 -8.5663 -2.0103 0.3187 N 0 0 0 0 0 0 -7.5228 -2.7450 0.2399 C 0 0 0 0 0 0 -6.2567 -2.0020 0.2197 C 0 0 0 0 0 0 -5.0887 -2.5919 -0.1103 C 0 0 0 0 0 0 -5.0493 -3.9188 -0.4752 O 0 0 0 0 0 0 -6.1265 -4.7422 -0.2331 C 0 0 0 0 0 0 -7.3994 -4.2331 0.1346 C 0 0 0 0 0 0 -8.4273 -5.1621 0.4402 C 0 0 0 0 0 0 -8.2126 -6.5477 0.3218 C 0 0 0 0 0 0 -6.9608 -7.0335 -0.0878 C 0 0 0 0 0 0 -5.9181 -6.1302 -0.3541 C 0 0 0 0 0 0 -9.2123 -7.4271 0.6122 O 0 0 0 0 0 0 -3.8094 -1.8602 -0.2096 C 0 0 0 0 0 0 -2.6006 -2.5791 -0.1037 C 0 0 0 0 0 0 -1.3651 -1.9082 -0.1794 C 0 0 0 0 0 0 -1.3104 -0.5127 -0.3600 C 0 0 0 0 0 0 -2.5249 0.2091 -0.4652 C 0 0 0 0 0 0 -3.7630 -0.4592 -0.3890 C 0 0 0 0 0 0 -0.0588 0.0590 -0.4229 O 0 0 0 0 0 0 0.0278 1.4650 -0.6020 C 0 0 0 0 0 0 -13.9471 -3.1325 -1.2859 H 0 0 0 0 0 0 -12.8835 -3.9503 -2.4448 H 0 0 0 0 0 0 -13.4225 -4.7986 -0.9845 H 0 0 0 0 0 0 -6.3224 -0.9564 0.4801 H 0 0 0 0 0 0 -9.3903 -4.8376 0.7931 H 0 0 0 0 0 0 -6.7949 -8.0974 -0.1780 H 0 0 0 0 0 0 -4.9475 -6.5032 -0.6459 H 0 0 0 0 0 0 -9.9935 -7.0221 0.9591 H 0 0 0 0 0 0 -2.6123 -3.6497 0.0400 H 0 0 0 0 0 0 -0.4458 -2.4694 -0.0969 H 0 0 0 0 0 0 -2.5347 1.2787 -0.6070 H 0 0 0 0 0 0 -4.6683 0.1205 -0.4843 H 0 0 0 0 0 0 1.0767 1.7600 -0.6292 H 0 0 0 0 0 0 -0.4263 1.7755 -1.5439 H 0 0 0 0 0 0 -0.4440 2.0016 0.2222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC04443157 > 7.67275 > 8.21549e-05 > 1 > ZINC04443157-2620 $$$$ ZINC04443409 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.5731 -3.9914 -0.0569 C 0 0 0 0 0 0 -2.1888 -2.6916 -0.2333 N 0 0 0 0 0 0 -1.5372 -1.4723 -0.0879 C 0 0 0 0 0 0 -2.4223 -0.4551 -0.3341 C 0 0 0 0 0 0 -3.6864 -1.0522 -0.6480 C 0 0 0 0 0 0 -3.5156 -2.4666 -0.5779 C 0 0 0 0 0 0 -4.5797 -3.3518 -0.8341 C 0 0 0 0 0 0 -5.8471 -2.8399 -1.1691 C 0 0 0 0 0 0 -6.0407 -1.4474 -1.2457 C 0 0 0 0 0 0 -4.9711 -0.5651 -0.9881 C 0 0 0 0 0 0 -2.1894 1.0037 -0.3031 C 0 0 0 0 0 0 -1.0916 1.7641 -0.5701 C 0 0 0 0 0 0 -1.1733 3.2054 -0.3139 C 0 0 0 0 0 0 -2.1886 3.7932 0.0600 O 0 0 0 0 0 0 -0.0563 3.9151 -0.4814 N 0 0 0 0 0 0 1.1607 3.4761 -0.8660 C 0 0 0 0 0 0 2.3880 4.6108 -0.9288 S 0 0 0 0 0 0 1.2367 2.1382 -1.1778 N 0 0 0 0 0 0 0.1829 1.2673 -1.1291 C 0 0 0 0 0 0 0.3087 0.1255 -1.5800 O 0 0 0 0 0 0 2.5076 1.5708 -1.5131 C 0 0 0 0 0 0 2.9435 1.5436 -2.8575 C 0 0 0 0 0 0 4.1900 0.9788 -3.1819 C 0 0 0 0 0 0 4.9997 0.4377 -2.1667 C 0 0 0 0 0 0 4.5656 0.4573 -0.8268 C 0 0 0 0 0 0 3.3120 1.0233 -0.4845 C 0 0 0 0 0 0 2.8144 1.0771 0.8023 O 0 0 0 0 0 0 3.6359 0.6021 1.8580 C 0 0 0 0 0 0 -1.6826 -4.5753 -0.9713 H 0 0 0 0 0 0 -0.5115 -3.8843 0.1676 H 0 0 0 0 0 0 -2.0592 -4.5190 0.7642 H 0 0 0 0 0 0 -0.4900 -1.4349 0.1774 H 0 0 0 0 0 0 -4.4201 -4.4171 -0.7740 H 0 0 0 0 0 0 -6.6694 -3.5131 -1.3681 H 0 0 0 0 0 0 -7.0141 -1.0537 -1.5043 H 0 0 0 0 0 0 -5.1304 0.5004 -1.0519 H 0 0 0 0 0 0 -3.0547 1.5235 0.0854 H 0 0 0 0 0 0 -0.1244 4.8992 -0.2744 H 0 0 0 0 0 0 2.3243 1.9558 -3.6405 H 0 0 0 0 0 0 4.5238 0.9606 -4.2093 H 0 0 0 0 0 0 5.9572 0.0038 -2.4162 H 0 0 0 0 0 0 5.2151 0.0290 -0.0797 H 0 0 0 0 0 0 3.8446 -0.4632 1.7517 H 0 0 0 0 0 0 4.5762 1.1528 1.9103 H 0 0 0 0 0 0 3.1189 0.7430 2.8070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04443409 > 6.89608 > 0.000113539 > 1 > ZINC04443409-2621 $$$$ ZINC04443561 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 4.1224 0.8883 -0.2396 C 0 0 0 0 0 0 2.6505 0.6303 -0.2444 C 0 0 0 0 0 0 1.9604 -0.5405 -0.3898 C 0 0 0 0 0 0 0.5770 -0.2258 -0.3107 C 0 0 0 0 0 0 0.4364 1.1223 -0.1414 C 0 0 0 0 0 0 1.7197 1.6528 -0.0919 N 0 0 0 0 0 0 2.0299 3.0163 0.0833 C 0 0 0 0 0 0 2.3832 3.4962 1.3597 C 0 0 0 0 0 0 2.6926 4.8588 1.5376 C 0 0 0 0 0 0 2.6486 5.7424 0.4389 C 0 0 0 0 0 0 2.9571 7.1076 0.6112 C 0 0 0 0 0 0 2.9118 7.9866 -0.4886 C 0 0 0 0 0 0 2.5583 7.5044 -1.7639 C 0 0 0 0 0 0 2.2490 6.1419 -1.9427 C 0 0 0 0 0 0 2.2926 5.2573 -0.8453 C 0 0 0 0 0 0 1.9839 3.8927 -1.0184 C 0 0 0 0 0 0 -0.7839 1.9783 -0.0103 C 0 0 0 0 0 0 -0.5444 -1.1721 -0.4367 C 0 0 0 0 0 0 -0.7667 -2.3726 0.1666 C 0 0 0 0 0 0 -1.9238 -3.1480 -0.2830 C 0 0 0 0 0 0 -2.7766 -2.7844 -1.1860 N 0 0 0 0 0 0 -2.0559 -4.3821 0.3515 N 0 0 0 0 0 0 -1.1626 -4.8526 1.3100 C 0 0 0 0 0 0 -0.1414 -4.1897 1.7494 N 0 0 0 0 0 0 0.1042 -2.8999 1.2581 C 0 0 0 0 0 0 1.0104 -2.2484 1.7719 O 0 0 0 0 0 0 -1.6889 -6.5016 1.8061 S 0 0 0 0 0 0 -3.0255 -6.3033 0.6740 C 0 0 0 0 0 0 -3.0697 -5.1981 0.0283 N 0 0 0 0 0 0 4.3935 1.6150 -1.0057 H 0 0 0 0 0 0 4.4455 1.2755 0.7268 H 0 0 0 0 0 0 4.6785 -0.0283 -0.4356 H 0 0 0 0 0 0 2.4007 -1.5166 -0.5329 H 0 0 0 0 0 0 2.4138 2.8151 2.1977 H 0 0 0 0 0 0 2.9622 5.2197 2.5192 H 0 0 0 0 0 0 3.2293 7.4865 1.5856 H 0 0 0 0 0 0 3.1487 9.0320 -0.3534 H 0 0 0 0 0 0 2.5241 8.1800 -2.6063 H 0 0 0 0 0 0 1.9788 5.7802 -2.9243 H 0 0 0 0 0 0 1.7113 3.5078 -1.9902 H 0 0 0 0 0 0 -0.7377 2.5863 0.8933 H 0 0 0 0 0 0 -0.8817 2.6465 -0.8657 H 0 0 0 0 0 0 -1.6875 1.3716 0.0453 H 0 0 0 0 0 0 -1.2331 -0.8624 -1.2098 H 0 0 0 0 0 0 -3.4647 -3.5186 -1.2945 H 0 0 0 0 0 0 -3.7347 -7.1265 0.5865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 22 29 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 M END > ZINC04443561 > 32.9997 > 0.000112799 > 1 > ZINC04443561-2622 $$$$ ZINC04448193 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 4.4383 4.1747 6.4063 C 0 0 0 0 0 0 5.1561 5.1325 5.0433 S 0 0 0 0 0 0 4.0370 5.0778 3.6761 C 0 0 0 0 0 0 4.4814 5.5287 2.4188 C 0 0 0 0 0 0 3.6179 5.4974 1.3069 C 0 0 0 0 0 0 2.2998 5.0141 1.4447 C 0 0 0 0 0 0 1.8523 4.5729 2.7103 C 0 0 0 0 0 0 2.7175 4.6011 3.8213 C 0 0 0 0 0 0 1.3724 4.9820 0.2335 C 0 0 1 0 0 0 1.9973 5.0750 -0.6558 H 0 0 0 0 0 0 0.6875 3.6517 0.1277 C 0 0 0 0 0 0 -0.6987 3.4978 -0.1018 C 0 0 0 0 0 0 -1.0959 2.2403 -0.1694 N 0 0 0 0 0 0 0.0328 1.5003 0.0033 N 0 0 0 0 0 0 1.1087 2.3571 0.1931 C 0 0 0 0 0 0 2.3844 1.9556 0.4494 O 0 0 0 0 0 0 -0.0309 0.0798 -0.0048 C 0 0 0 0 0 0 1.0849 -0.6995 -0.3878 C 0 0 0 0 0 0 1.0075 -2.1064 -0.3940 C 0 0 0 0 0 0 -0.1882 -2.7492 -0.0215 C 0 0 0 0 0 0 -1.3078 -1.9833 0.3541 C 0 0 0 0 0 0 -1.2296 -0.5766 0.3602 C 0 0 0 0 0 0 -1.5667 4.5800 -0.2229 N 0 0 0 0 0 0 -1.1292 5.7683 -0.0610 C 0 0 0 0 0 0 0.3375 6.1568 0.2747 C 0 0 2 0 0 0 0.7855 7.3924 -0.5364 C 0 0 0 0 0 0 -0.1969 8.5575 -0.6380 C 0 0 0 0 0 0 -1.5875 8.0601 -1.0586 C 0 0 0 0 0 0 -2.1028 6.9372 -0.1439 C 0 0 0 0 0 0 1.9041 7.4865 -1.0400 O 0 0 0 0 0 0 3.5239 4.6444 6.7689 H 0 0 0 0 0 0 4.2124 3.1582 6.0836 H 0 0 0 0 0 0 5.1443 4.1218 7.2351 H 0 0 0 0 0 0 5.4896 5.9014 2.3079 H 0 0 0 0 0 0 3.9727 5.8550 0.3498 H 0 0 0 0 0 0 0.8434 4.2040 2.8348 H 0 0 0 0 0 0 2.3519 4.2572 4.7760 H 0 0 0 0 0 0 2.8438 2.7003 0.8089 H 0 0 0 0 0 0 2.0068 -0.2254 -0.6886 H 0 0 0 0 0 0 1.8667 -2.6910 -0.6886 H 0 0 0 0 0 0 -0.2478 -3.8281 -0.0279 H 0 0 0 0 0 0 -2.2291 -2.4719 0.6358 H 0 0 0 0 0 0 -2.0955 0.0024 0.6477 H 0 0 0 0 0 0 0.1812 9.2856 -1.3565 H 0 0 0 0 0 0 -0.2445 9.0573 0.3296 H 0 0 0 0 0 0 -1.5513 7.7044 -2.0903 H 0 0 0 0 0 0 -2.2920 8.8923 -1.0509 H 0 0 0 0 0 0 -3.0700 6.5835 -0.5061 H 0 0 0 0 0 0 -2.2742 7.3187 0.8634 H 0 0 0 0 0 0 0.2940 6.4957 1.3094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 30 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC04448193 > 9_S_11_6_25_10 > 25_R_26_24_9_50 > 10.823 > 9.28713e-05 > 1 > 9_S_11_6_25_10 > 25_R_26_24_9_50 > 9_S_11_6_25_10 > 25_R_26_24_9_50 > ZINC04448193-2623 $$$$ ZINC04451875 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.9615 3.1103 -0.7287 C 0 0 0 0 0 0 -3.2651 1.6683 -0.3574 C 0 0 0 0 0 0 -4.5885 1.1945 -0.4812 C 0 0 0 0 0 0 -4.9042 -0.1346 -0.1456 C 0 0 0 0 0 0 -3.8948 -0.9996 0.3120 C 0 0 0 0 0 0 -2.5720 -0.5363 0.4380 C 0 0 0 0 0 0 -2.2454 0.8035 0.1143 C 0 0 0 0 0 0 -0.9218 1.3161 0.2008 N 0 0 0 0 0 0 0.1378 0.8467 0.8808 C 0 0 0 0 0 0 0.1270 -0.1153 1.6453 O 0 0 0 0 0 0 1.3798 1.6708 0.6897 C 0 0 0 0 0 0 1.3676 2.9861 1.1886 C 0 0 0 0 0 0 2.5074 3.7932 1.0913 C 0 0 0 0 0 0 3.6779 3.3118 0.4678 C 0 0 0 0 0 0 3.7022 2.0031 -0.1047 C 0 0 0 0 0 0 2.5469 1.1658 0.0455 C 0 0 0 0 0 0 2.5355 -0.5191 -0.5390 S 0 0 0 0 0 0 1.7873 -0.4448 -2.1868 C 0 0 0 0 0 0 4.9404 1.5732 -0.8556 C 0 0 0 0 0 0 4.9499 0.7183 -1.7400 O 0 0 0 0 0 0 6.1968 2.3019 -0.5187 C 0 0 0 0 0 0 7.4448 1.7289 -0.8600 C 0 0 0 0 0 0 8.6457 2.4088 -0.5822 C 0 0 0 0 0 0 8.6104 3.6734 0.0318 C 0 0 0 0 0 0 7.3741 4.2563 0.3684 C 0 0 0 0 0 0 6.1627 3.5768 0.0997 C 0 0 0 0 0 0 4.8692 4.2138 0.4595 C 0 0 0 0 0 0 4.7940 5.4016 0.7750 O 0 0 0 0 0 0 -2.2694 3.1509 -1.5701 H 0 0 0 0 0 0 -3.8671 3.6453 -1.0164 H 0 0 0 0 0 0 -2.5202 3.6383 0.1171 H 0 0 0 0 0 0 -5.3730 1.8479 -0.8347 H 0 0 0 0 0 0 -5.9195 -0.4917 -0.2418 H 0 0 0 0 0 0 -4.1315 -2.0228 0.5655 H 0 0 0 0 0 0 -1.8216 -1.2341 0.7788 H 0 0 0 0 0 0 -0.7519 2.1690 -0.3038 H 0 0 0 0 0 0 0.4896 3.3674 1.6920 H 0 0 0 0 0 0 2.4823 4.7868 1.5202 H 0 0 0 0 0 0 0.7685 -0.0623 -2.1292 H 0 0 0 0 0 0 2.3706 0.2046 -2.8398 H 0 0 0 0 0 0 1.7580 -1.4408 -2.6286 H 0 0 0 0 0 0 7.4845 0.7604 -1.3408 H 0 0 0 0 0 0 9.5936 1.9610 -0.8452 H 0 0 0 0 0 0 9.5315 4.1982 0.2424 H 0 0 0 0 0 0 7.3594 5.2313 0.8370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 27 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC04451875 > 57.3096 > 8.90385e-05 > 1 > ZINC04451875-2624 $$$$ ZINC04459492 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -7.3464 1.7516 0.2524 C 0 0 0 0 0 0 -6.2491 2.4465 -0.3194 O 0 0 0 0 0 0 -5.0025 1.8565 -0.2791 C 0 0 0 0 0 0 -4.7599 0.5733 0.2708 C 0 0 0 0 0 0 -3.4617 0.0321 0.2804 C 0 0 0 0 0 0 -2.3826 0.7613 -0.2512 C 0 0 0 0 0 0 -2.6235 2.0314 -0.8158 C 0 0 0 0 0 0 -3.9250 2.5923 -0.8236 C 0 0 0 0 0 0 -4.2143 3.8355 -1.3478 O 0 0 0 0 0 0 -3.1339 4.6750 -1.7255 C 0 0 0 0 0 0 -1.0391 0.1564 -0.2608 C 0 0 0 0 0 0 0.1470 0.6401 0.2086 C 0 0 0 0 0 0 1.3656 -0.1337 -0.0514 C 0 0 0 0 0 0 1.3973 -1.2079 -0.7696 N 0 0 0 0 0 0 2.5209 0.4291 0.5185 N 0 0 0 0 0 0 3.7951 -0.1712 0.5472 C 0 0 0 0 0 0 4.7836 0.6482 0.9174 C 0 0 0 0 0 0 4.2502 2.2376 1.3765 S 0 0 0 0 0 0 2.5393 1.7156 1.0605 C 0 0 0 0 0 0 1.4823 2.4249 1.2954 N 0 0 0 0 0 0 0.2220 1.8961 1.0084 C 0 0 0 0 0 0 -0.7712 2.4865 1.4279 O 0 0 0 0 0 0 4.1146 -1.5685 0.1899 C 0 0 0 0 0 0 3.6127 -2.6317 0.9708 C 0 0 0 0 0 0 3.9472 -3.9617 0.6485 C 0 0 0 0 0 0 4.7876 -4.2307 -0.4497 C 0 0 0 0 0 0 5.2941 -3.1703 -1.2268 C 0 0 0 0 0 0 4.9609 -1.8395 -0.9064 C 0 0 0 0 0 0 -8.2458 2.3592 0.1537 H 0 0 0 0 0 0 -7.5300 0.8063 -0.2598 H 0 0 0 0 0 0 -7.1902 1.5650 1.3157 H 0 0 0 0 0 0 -5.5561 -0.0187 0.6935 H 0 0 0 0 0 0 -3.2979 -0.9477 0.7050 H 0 0 0 0 0 0 -1.7867 2.5656 -1.2372 H 0 0 0 0 0 0 -3.5233 5.6482 -2.0238 H 0 0 0 0 0 0 -2.4434 4.8365 -0.8962 H 0 0 0 0 0 0 -2.5895 4.2637 -2.5763 H 0 0 0 0 0 0 -1.0456 -0.7722 -0.8083 H 0 0 0 0 0 0 0.4806 -1.4497 -1.1118 H 0 0 0 0 0 0 5.8275 0.3815 0.9916 H 0 0 0 0 0 0 2.9644 -2.4274 1.8100 H 0 0 0 0 0 0 3.5557 -4.7751 1.2417 H 0 0 0 0 0 0 5.0408 -5.2513 -0.6983 H 0 0 0 0 0 0 5.9355 -3.3779 -2.0709 H 0 0 0 0 0 0 5.3478 -1.0295 -1.5072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04459492 > 62.1039 > 0.000102954 > 1 > ZINC04459492-2625 $$$$ ZINC04460273 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 3.8579 3.9744 -0.9264 C 0 0 0 0 0 0 3.1295 3.0528 -1.9073 C 0 0 0 0 0 0 1.8565 2.9503 -1.9040 N 0 0 0 0 0 0 1.0390 3.6645 -0.9474 C 0 0 0 0 0 0 -0.2316 2.9117 -0.6376 C 0 0 0 0 0 0 0.8867 2.9581 0.3811 C 0 0 0 0 0 0 3.9550 2.2790 -2.8991 C 0 0 0 0 0 0 5.2870 2.0405 -2.8831 C 0 0 0 0 0 0 5.5971 1.2321 -3.9370 N 0 0 0 0 0 0 6.3572 0.5637 -3.9340 H 0 0 0 0 0 0 4.4473 0.8827 -4.5933 N 0 0 0 0 0 0 3.3955 1.5052 -4.0210 C 0 0 0 0 0 0 2.2300 1.4219 -4.4090 O 0 0 0 0 0 0 4.4859 -0.0691 -5.6481 C 0 0 0 0 0 0 5.6505 -0.6908 -5.9020 N 0 0 0 0 0 0 5.4813 -1.5740 -6.9638 C 0 0 0 0 0 0 6.4717 -2.4071 -7.5265 C 0 0 0 0 0 0 6.1803 -3.2658 -8.6051 C 0 0 0 0 0 0 4.8798 -3.3052 -9.1429 C 0 0 0 0 0 0 3.8701 -2.4861 -8.6031 C 0 0 0 0 0 0 4.1717 -1.6319 -7.5264 C 0 0 0 0 0 0 3.1102 -0.5167 -6.6728 S 0 0 0 0 0 0 6.3179 2.3334 -1.8794 C 0 0 0 0 0 0 6.2149 1.8025 -0.5770 C 0 0 0 0 0 0 7.2205 2.0716 0.3719 C 0 0 0 0 0 0 8.3325 2.8601 0.0158 C 0 0 0 0 0 0 8.4428 3.3756 -1.2909 C 0 0 0 0 0 0 7.4382 3.1079 -2.2414 C 0 0 0 0 0 0 4.0711 3.4492 0.0036 H 0 0 0 0 0 0 4.7863 4.3511 -1.3511 H 0 0 0 0 0 0 3.2725 4.8608 -0.6883 H 0 0 0 0 0 0 0.9938 4.7470 -1.0609 H 0 0 0 0 0 0 -0.4079 1.9686 -1.1529 H 0 0 0 0 0 0 -1.1236 3.4991 -0.4298 H 0 0 0 0 0 0 0.7358 3.5771 1.2631 H 0 0 0 0 0 0 1.4490 2.0410 0.5476 H 0 0 0 0 0 0 7.4685 -2.3776 -7.1152 H 0 0 0 0 0 0 6.9556 -3.8949 -9.0199 H 0 0 0 0 0 0 4.6576 -3.9654 -9.9712 H 0 0 0 0 0 0 2.8681 -2.5072 -9.0069 H 0 0 0 0 0 0 5.3666 1.1909 -0.3041 H 0 0 0 0 0 0 7.1405 1.6705 1.3720 H 0 0 0 0 0 0 9.1041 3.0656 0.7440 H 0 0 0 0 0 0 9.2989 3.9753 -1.5648 H 0 0 0 0 0 0 7.5246 3.5014 -3.2444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04460273 > 47.9478 > 0.000105847 > 1 > ZINC04460273-2626 $$$$ ZINC04460379 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.1269 4.7538 -4.5372 C 0 0 0 0 0 0 -0.6426 4.8888 -3.2095 O 0 0 0 0 0 0 -0.1377 3.7697 -2.5785 C 0 0 0 0 0 0 -0.1425 2.4740 -3.1551 C 0 0 0 0 0 0 0.3778 1.3733 -2.4484 C 0 0 0 0 0 0 0.9023 1.5506 -1.1563 C 0 0 0 0 0 0 0.9103 2.8313 -0.5755 C 0 0 0 0 0 0 0.4087 3.9451 -1.2850 C 0 0 0 0 0 0 0.3887 5.2852 -0.6687 C 0 0 0 0 0 0 1.3967 6.0219 -0.1197 C 0 0 0 0 0 0 1.0546 7.2911 0.5304 C 0 0 0 0 0 0 -0.1552 7.7218 0.6765 N 0 0 0 0 0 0 2.1707 7.9857 1.0284 N 0 0 0 0 0 0 2.1504 9.2853 1.5721 C 0 0 0 0 0 0 3.2756 9.6384 2.2007 C 0 0 0 0 0 0 4.5398 8.4490 2.1099 S 0 0 0 0 0 0 3.4394 7.4081 1.1073 C 0 0 0 0 0 0 3.7701 6.2899 0.5454 N 0 0 0 0 0 0 2.8211 5.5914 -0.2049 C 0 0 0 0 0 0 3.2001 4.6541 -0.9042 O 0 0 0 0 0 0 1.0220 10.2379 1.5281 C 0 0 0 0 0 0 0.5813 10.7577 0.2921 C 0 0 0 0 0 0 -0.4712 11.6934 0.2560 C 0 0 0 0 0 0 -1.0801 12.1159 1.4540 C 0 0 0 0 0 0 -0.6375 11.6028 2.6892 C 0 0 0 0 0 0 0.4147 10.6667 2.7277 C 0 0 0 0 0 0 -0.3477 4.3964 -5.2118 H 0 0 0 0 0 0 -1.9835 4.0801 -4.5823 H 0 0 0 0 0 0 -1.4549 5.7276 -4.9004 H 0 0 0 0 0 0 -0.5430 2.2953 -4.1406 H 0 0 0 0 0 0 0.3709 0.3909 -2.8976 H 0 0 0 0 0 0 1.2989 0.7069 -0.6102 H 0 0 0 0 0 0 1.3120 2.9604 0.4189 H 0 0 0 0 0 0 -0.6221 5.6553 -0.6153 H 0 0 0 0 0 0 -0.8192 7.0848 0.2632 H 0 0 0 0 0 0 3.4525 10.5849 2.6897 H 0 0 0 0 0 0 1.0430 10.4301 -0.6278 H 0 0 0 0 0 0 -0.8137 12.0829 -0.6916 H 0 0 0 0 0 0 -1.8899 12.8306 1.4250 H 0 0 0 0 0 0 -1.1077 11.9243 3.6071 H 0 0 0 0 0 0 0.7481 10.2722 3.6763 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC04460379 > 58.3023 > 0.000152499 > 1 > ZINC04460379-2627 $$$$ ZINC04461882 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.7496 7.3450 -1.4866 C 0 0 0 0 0 0 -3.5070 6.8702 -2.2117 C 0 0 0 0 0 0 -3.5114 6.7332 -3.6129 C 0 0 0 0 0 0 -2.3571 6.2808 -4.2751 C 0 0 0 0 0 0 -1.1957 5.9717 -3.5441 C 0 0 0 0 0 0 -1.1765 6.0887 -2.1305 C 0 0 0 0 0 0 -2.3480 6.5491 -1.4763 C 0 0 0 0 0 0 0.0116 5.6953 -1.4209 N 0 0 0 0 0 0 1.1581 5.4581 -2.1056 C 0 0 0 0 0 0 2.1977 5.0462 -1.5850 O 0 0 0 0 0 0 1.1620 5.7819 -3.6070 C 0 0 0 0 0 0 -0.0959 5.5117 -4.2224 O 0 0 0 0 0 0 -0.0154 5.4167 0.0274 C 0 0 0 0 0 0 -0.3017 3.9559 0.3395 C 0 0 0 0 0 0 0.7491 3.0746 0.6668 C 0 0 0 0 0 0 0.4749 1.7240 0.9529 C 0 0 0 0 0 0 -0.8493 1.2458 0.9037 C 0 0 0 0 0 0 -1.9089 2.1161 0.5554 C 0 0 0 0 0 0 -1.6257 3.4721 0.2876 C 0 0 0 0 0 0 -3.3283 1.6312 0.5019 C 0 0 0 0 0 0 -4.2702 2.3702 0.7815 O 0 0 0 0 0 0 -3.4900 0.3784 0.0676 N 0 0 0 0 0 0 -4.7813 -0.2664 -0.0994 C 0 0 0 0 0 0 -4.6357 -1.7653 -0.2941 C 0 0 0 0 0 0 -5.2654 -2.4043 -1.3836 C 0 0 0 0 0 0 -5.1278 -3.7951 -1.5646 C 0 0 0 0 0 0 -4.3638 -4.5529 -0.6575 C 0 0 0 0 0 0 -3.7374 -3.9208 0.4327 C 0 0 0 0 0 0 -3.8728 -2.5303 0.6157 C 0 0 0 0 0 0 -4.2326 -5.8883 -0.8327 F 0 0 0 0 0 0 -5.1939 6.5226 -0.9248 H 0 0 0 0 0 0 -4.5027 8.1447 -0.7878 H 0 0 0 0 0 0 -5.4974 7.7250 -2.1832 H 0 0 0 0 0 0 -4.3971 6.9676 -4.1856 H 0 0 0 0 0 0 -2.3599 6.1692 -5.3494 H 0 0 0 0 0 0 -2.4014 6.6606 -0.4062 H 0 0 0 0 0 0 1.4184 6.8328 -3.7452 H 0 0 0 0 0 0 1.9318 5.1928 -4.1059 H 0 0 0 0 0 0 -0.7170 6.0435 0.5697 H 0 0 0 0 0 0 0.9433 5.6853 0.4758 H 0 0 0 0 0 0 1.7695 3.4316 0.6949 H 0 0 0 0 0 0 1.2836 1.0557 1.2114 H 0 0 0 0 0 0 -1.0410 0.2101 1.1426 H 0 0 0 0 0 0 -2.4371 4.1400 0.0337 H 0 0 0 0 0 0 -2.6678 -0.1343 -0.2066 H 0 0 0 0 0 0 -5.4051 -0.0880 0.7789 H 0 0 0 0 0 0 -5.2965 0.1838 -0.9495 H 0 0 0 0 0 0 -5.8547 -1.8335 -2.0869 H 0 0 0 0 0 0 -5.6074 -4.2861 -2.3985 H 0 0 0 0 0 0 -3.1562 -4.5084 1.1280 H 0 0 0 0 0 0 -3.3955 -2.0552 1.4609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC04461882 > 15.0099 > 8.88743e-05 > 1 > ZINC04461882-2628 $$$$ ZINC04462900 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.3335 7.2558 -2.7555 C 0 0 0 0 0 0 -3.0909 7.8642 -1.4045 C 0 0 0 0 0 0 -2.9067 9.2585 -1.1146 C 0 0 0 0 0 0 -2.8778 10.4677 -1.8479 C 0 0 0 0 0 0 -2.6619 11.7045 -1.1992 C 0 0 0 0 0 0 -2.4701 11.7576 0.1980 C 0 0 0 0 0 0 -2.4943 10.5684 0.9523 C 0 0 0 0 0 0 -2.7106 9.3528 0.2844 C 0 0 0 0 0 0 -2.7692 8.0958 0.8380 O 0 0 0 0 0 0 -2.9974 7.2086 -0.1889 C 0 0 0 0 0 0 -3.1025 5.7797 0.1267 C 0 0 0 0 0 0 -3.3126 4.9131 -0.7269 O 0 0 0 0 0 0 -2.9351 5.5165 1.4414 O 0 0 0 0 0 0 -3.0037 4.1861 1.9558 C 0 0 2 0 0 0 -3.8257 3.6420 1.4855 H 0 0 0 0 0 0 -3.3183 4.2865 3.4583 C 0 0 0 0 0 0 -1.6901 3.4223 1.6744 C 0 0 0 0 0 0 -0.8773 3.2416 2.5797 O 0 0 0 0 0 0 -1.5193 2.9896 0.4128 N 0 0 0 0 0 0 -0.4328 2.2799 -0.1624 C 0 0 0 0 0 0 -0.3003 2.3339 -1.5667 C 0 0 0 0 0 0 0.7428 1.6419 -2.2122 C 0 0 0 0 0 0 1.6574 0.8833 -1.4591 C 0 0 0 0 0 0 1.5263 0.8136 -0.0602 C 0 0 0 0 0 0 0.4842 1.5045 0.5884 C 0 0 0 0 0 0 3.0642 -0.0519 -2.3328 Br 0 0 0 0 0 0 -4.2811 6.7169 -2.7821 H 0 0 0 0 0 0 -3.3675 8.0140 -3.5380 H 0 0 0 0 0 0 -2.5448 6.5503 -3.0187 H 0 0 0 0 0 0 -3.0228 10.4392 -2.9168 H 0 0 0 0 0 0 -2.6427 12.6187 -1.7772 H 0 0 0 0 0 0 -2.3046 12.7079 0.6875 H 0 0 0 0 0 0 -2.3498 10.5789 2.0216 H 0 0 0 0 0 0 -2.5529 4.8585 3.9845 H 0 0 0 0 0 0 -4.2756 4.7793 3.6261 H 0 0 0 0 0 0 -3.3668 3.2985 3.9175 H 0 0 0 0 0 0 -2.2300 3.3120 -0.2336 H 0 0 0 0 0 0 -0.9929 2.9123 -2.1614 H 0 0 0 0 0 0 0.8443 1.6910 -3.2862 H 0 0 0 0 0 0 2.2260 0.2267 0.5163 H 0 0 0 0 0 0 0.4060 1.4196 1.6620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC04462900 > 14_R_13_17_16_15 > 1.91417 > 0.000100799 > 1 > 14_R_13_17_16_15 > 14_R_13_17_16_15 > ZINC04462900-2629 $$$$ ZINC04462930 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.6998 -0.4121 1.7582 C 0 0 0 0 0 0 -0.0768 0.8155 2.1378 C 0 0 0 0 0 0 -1.4705 1.0571 1.8898 C 0 0 0 0 0 0 -2.5434 0.3644 1.2819 C 0 0 0 0 0 0 -3.8337 0.9373 1.2185 C 0 0 0 0 0 0 -4.0779 2.2165 1.7624 C 0 0 0 0 0 0 -3.0271 2.9282 2.3733 C 0 0 0 0 0 0 -1.7547 2.3373 2.4234 C 0 0 0 0 0 0 -0.6103 2.8665 2.9714 O 0 0 0 0 0 0 0.3921 1.9405 2.7941 C 0 0 0 0 0 0 1.7352 2.2537 3.2947 C 0 0 0 0 0 0 2.6964 1.4885 3.1741 O 0 0 0 0 0 0 1.8026 3.4567 3.9062 O 0 0 0 0 0 0 3.0227 3.9501 4.4605 C 0 0 1 0 0 0 3.8563 3.7355 3.7881 H 0 0 0 0 0 0 2.8981 5.4798 4.5653 C 0 0 0 0 0 0 3.3130 3.2837 5.8241 C 0 0 0 0 0 0 3.1200 3.9068 6.8669 O 0 0 0 0 0 0 3.7756 2.0220 5.7760 N 0 0 0 0 0 0 4.1212 1.1422 6.8351 C 0 0 0 0 0 0 4.1579 -0.2374 6.5394 C 0 0 0 0 0 0 4.5084 -1.1715 7.5335 C 0 0 0 0 0 0 4.8334 -0.7328 8.8302 C 0 0 0 0 0 0 4.8113 0.6414 9.1312 C 0 0 0 0 0 0 4.4610 1.5780 8.1391 C 0 0 0 0 0 0 5.2638 -1.8775 10.0459 Cl 0 0 0 0 0 0 1.1143 -0.9053 2.6380 H 0 0 0 0 0 0 1.5302 -0.1656 1.0958 H 0 0 0 0 0 0 0.0745 -1.1397 1.2405 H 0 0 0 0 0 0 -2.3686 -0.6146 0.8631 H 0 0 0 0 0 0 -4.6418 0.3918 0.7499 H 0 0 0 0 0 0 -5.0683 2.6483 1.7108 H 0 0 0 0 0 0 -3.1850 3.9075 2.7982 H 0 0 0 0 0 0 3.7961 5.9193 5.0007 H 0 0 0 0 0 0 2.7496 5.9290 3.5836 H 0 0 0 0 0 0 2.0526 5.7649 5.1929 H 0 0 0 0 0 0 3.7775 1.6183 4.8466 H 0 0 0 0 0 0 3.9105 -0.5931 5.5494 H 0 0 0 0 0 0 4.5287 -2.2265 7.3033 H 0 0 0 0 0 0 5.0655 0.9787 10.1251 H 0 0 0 0 0 0 4.4657 2.6254 8.4015 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC04462930 > 14_S_13_17_16_15 > 2.14192 > 0.000123686 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC04462930-2630 $$$$ ZINC04464289 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.7443 5.2047 1.6325 C 0 0 0 0 0 0 -2.5120 4.4669 1.2227 C 0 0 0 0 0 0 -2.4322 3.2460 0.5929 C 0 0 0 0 0 0 -1.0669 2.8636 0.3519 C 0 0 0 0 0 0 -0.1494 3.7706 0.8184 C 0 0 0 0 0 0 -0.9354 5.1448 1.5356 S 0 0 0 0 0 0 1.2249 3.6853 0.7850 N 0 0 0 0 0 0 1.6636 2.5801 0.2532 C 0 0 0 0 0 0 0.8467 1.5542 -0.2810 N 0 0 0 0 0 0 -0.5089 1.6328 -0.2869 C 0 0 0 0 0 0 -1.2150 0.7375 -0.7544 O 0 0 0 0 0 0 1.5344 0.3993 -0.8795 C 0 0 0 0 0 0 2.0017 -0.5503 0.2183 C 0 0 0 0 0 0 3.1852 -0.5674 0.5470 O 0 0 0 0 0 0 1.0429 -1.2830 0.7986 N 0 0 0 0 0 0 1.2270 -2.1209 1.8468 N 0 0 0 0 0 0 0.2016 -2.6326 2.4424 C 0 0 0 0 0 0 -1.2073 -2.4046 2.1605 C 0 0 0 0 0 0 -2.3223 -2.9185 2.7658 C 0 0 0 0 0 0 -3.4476 -2.3510 2.1023 C 0 0 0 0 0 0 -2.9413 -1.5300 1.1357 C 0 0 0 0 0 0 -1.5831 -1.5546 1.1588 O 0 0 0 0 0 0 -3.5779 2.4110 0.2239 C 0 0 0 0 0 0 -4.3889 1.8507 1.2331 C 0 0 0 0 0 0 -5.5054 1.0617 0.8936 C 0 0 0 0 0 0 -5.8159 0.8281 -0.4600 C 0 0 0 0 0 0 -5.0123 1.3884 -1.4719 C 0 0 0 0 0 0 -3.8997 2.1822 -1.1304 C 0 0 0 0 0 0 -3.5344 6.2618 1.7970 H 0 0 0 0 0 0 -4.5147 5.1337 0.8641 H 0 0 0 0 0 0 -4.1505 4.7937 2.5566 H 0 0 0 0 0 0 2.7335 2.3739 0.1812 H 0 0 0 0 0 0 0.9113 -0.1480 -1.5890 H 0 0 0 0 0 0 2.4002 0.7282 -1.4568 H 0 0 0 0 0 0 0.0771 -1.1765 0.5023 H 0 0 0 0 0 0 0.3937 -3.3185 3.2678 H 0 0 0 0 0 0 -2.3279 -3.6168 3.5902 H 0 0 0 0 0 0 -4.4954 -2.5190 2.3055 H 0 0 0 0 0 0 -3.3755 -0.8838 0.3835 H 0 0 0 0 0 0 -4.1516 2.0283 2.2722 H 0 0 0 0 0 0 -6.1220 0.6360 1.6719 H 0 0 0 0 0 0 -6.6711 0.2221 -0.7228 H 0 0 0 0 0 0 -5.2486 1.2117 -2.5111 H 0 0 0 0 0 0 -3.2857 2.6103 -1.9093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC04464289 > -5.60504 > 0.000114375 > 1 > ZINC04464289-2631 $$$$ ZINC04464324 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.5689 1.0624 -0.2846 C 0 0 0 0 0 0 -0.8575 1.5486 1.0770 N 0 0 0 0 0 0 -0.4454 2.7936 1.4252 C 0 0 0 0 0 0 0.1854 3.5221 0.6598 O 0 0 0 0 0 0 -0.7989 3.3441 2.8013 C 0 0 0 0 0 0 -2.2966 3.1429 3.0520 C 0 0 1 0 0 0 -2.8532 3.5233 2.1934 H 0 0 0 0 0 0 -2.6420 1.3641 3.1663 S 0 0 0 0 0 0 -1.4397 0.6283 1.9759 C 0 0 0 0 0 0 -1.1124 -0.6214 1.8706 N 0 0 0 0 0 0 -1.7072 -1.5129 2.7608 C 0 0 0 0 0 0 -1.0908 -1.8001 3.9981 C 0 0 0 0 0 0 -1.6900 -2.7046 4.8960 C 0 0 0 0 0 0 -2.9028 -3.3350 4.5574 C 0 0 0 0 0 0 -3.5124 -3.0656 3.3169 C 0 0 0 0 0 0 -2.9136 -2.1611 2.4186 C 0 0 0 0 0 0 -2.7791 3.9612 4.2592 C 0 0 0 0 0 0 -2.4467 5.1399 4.3479 O 0 0 0 0 0 0 -3.5581 3.3315 5.1551 N 0 0 0 0 0 0 -4.1517 3.8010 6.3572 C 0 0 0 0 0 0 -4.0412 5.1217 6.8583 C 0 0 0 0 0 0 -4.6754 5.4748 8.0662 C 0 0 0 0 0 0 -5.4221 4.5188 8.7813 C 0 0 0 0 0 0 -5.5349 3.2056 8.2864 C 0 0 0 0 0 0 -4.9022 2.8516 7.0803 C 0 0 0 0 0 0 -5.0129 1.5871 6.6053 F 0 0 0 0 0 0 0.4416 0.6544 -0.3293 H 0 0 0 0 0 0 -0.6415 1.8575 -1.0287 H 0 0 0 0 0 0 -1.2626 0.2830 -0.6047 H 0 0 0 0 0 0 -0.5343 4.4029 2.8245 H 0 0 0 0 0 0 -0.1942 2.8540 3.5649 H 0 0 0 0 0 0 -0.1559 -1.3272 4.2622 H 0 0 0 0 0 0 -1.2161 -2.9181 5.8429 H 0 0 0 0 0 0 -3.3612 -4.0308 5.2454 H 0 0 0 0 0 0 -4.4378 -3.5557 3.0518 H 0 0 0 0 0 0 -3.3841 -1.9652 1.4659 H 0 0 0 0 0 0 -3.7486 2.3578 4.9581 H 0 0 0 0 0 0 -3.4794 5.8840 6.3410 H 0 0 0 0 0 0 -4.5870 6.4840 8.4430 H 0 0 0 0 0 0 -5.9074 4.7922 9.7073 H 0 0 0 0 0 0 -6.1059 2.4665 8.8284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC04464324 > 6_R_8_17_5_7 > -11.5702 > 6.00269e-05 > 1 > 6_R_8_17_5_7 > 6_R_8_17_5_7 > ZINC04464324-2632 $$$$ ZINC04464374 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.7625 -2.7085 1.9594 C 0 0 0 0 0 0 -0.3780 -1.8919 0.7310 C 0 0 0 0 0 0 -0.4677 -0.5976 0.7709 N 0 0 0 0 0 0 -0.1212 0.1233 -0.3785 C 0 0 0 0 0 0 -0.1801 1.5316 -0.3487 C 0 0 0 0 0 0 0.1599 2.2821 -1.4910 C 0 0 0 0 0 0 0.5602 1.6288 -2.6724 C 0 0 0 0 0 0 0.6208 0.2223 -2.7111 C 0 0 0 0 0 0 0.2811 -0.5311 -1.5664 C 0 0 0 0 0 0 0.3415 -2.0327 -1.5723 C 0 0 0 0 0 0 0.6554 -2.6369 -2.6021 O 0 0 0 0 0 0 0.0882 -2.6457 -0.3794 N 0 0 0 0 0 0 0.1248 -4.0187 -0.2846 N 0 0 0 0 0 0 1.2285 -4.6939 -0.2244 C 0 0 0 0 0 0 2.6130 -4.1848 -0.1029 C 0 0 0 0 0 0 3.0772 -2.9230 0.1721 C 0 0 0 0 0 0 4.4485 -2.9764 0.1528 N 0 0 0 0 0 0 5.0737 -2.1942 0.3041 H 0 0 0 0 0 0 4.9085 -4.2109 -0.1043 N 0 0 0 0 0 0 3.8165 -4.9512 -0.2488 C 0 0 0 0 0 0 3.9837 -6.3817 -0.5253 C 0 0 0 0 0 0 3.3359 -7.3529 0.2696 C 0 0 0 0 0 0 3.5014 -8.7251 -0.0062 C 0 0 0 0 0 0 4.3193 -9.1354 -1.0758 C 0 0 0 0 0 0 4.9744 -8.1740 -1.8679 C 0 0 0 0 0 0 4.8084 -6.8023 -1.5913 C 0 0 0 0 0 0 4.5415 -10.9876 -1.4466 Br 0 0 0 0 0 0 0.0988 -3.2526 2.3467 H 0 0 0 0 0 0 -1.1300 -2.0562 2.7521 H 0 0 0 0 0 0 -1.5556 -3.4171 1.7194 H 0 0 0 0 0 0 -0.4897 2.0413 0.5526 H 0 0 0 0 0 0 0.1103 3.3609 -1.4609 H 0 0 0 0 0 0 0.8183 2.2050 -3.5494 H 0 0 0 0 0 0 0.9264 -0.2790 -3.6192 H 0 0 0 0 0 0 1.1260 -5.7780 -0.2644 H 0 0 0 0 0 0 2.5652 -1.9937 0.3713 H 0 0 0 0 0 0 2.7187 -7.0469 1.1013 H 0 0 0 0 0 0 3.0065 -9.4663 0.6038 H 0 0 0 0 0 0 5.6055 -8.4901 -2.6854 H 0 0 0 0 0 0 5.3158 -6.0641 -2.1961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC04464374 > 37.4588 > 0.000144711 > 1 > ZINC04464374-2633 $$$$ ZINC04464374 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.9160 -2.3881 2.1488 C 0 0 0 0 0 0 -0.4209 -1.7875 0.8379 C 0 0 0 0 0 0 -0.5079 -0.5058 0.6526 N 0 0 0 0 0 0 -0.0404 0.0189 -0.5583 C 0 0 0 0 0 0 -0.0943 1.4119 -0.7687 C 0 0 0 0 0 0 0.3692 1.9674 -1.9772 C 0 0 0 0 0 0 0.8895 1.1326 -2.9847 C 0 0 0 0 0 0 0.9460 -0.2601 -2.7830 C 0 0 0 0 0 0 0.4824 -0.8180 -1.5716 C 0 0 0 0 0 0 0.5277 -2.2997 -1.3247 C 0 0 0 0 0 0 0.9281 -3.0629 -2.2106 O 0 0 0 0 0 0 0.1337 -2.7160 -0.0838 N 0 0 0 0 0 0 0.0870 -4.0622 0.2243 N 0 0 0 0 0 0 1.1547 -4.7757 0.3852 C 0 0 0 0 0 0 2.5420 -4.2809 0.4507 C 0 0 0 0 0 0 3.0500 -3.0390 0.9439 C 0 0 0 0 0 0 4.3665 -2.9360 0.8464 N 0 0 0 0 0 0 5.7066 -4.3128 0.0829 H 0 0 0 0 0 0 4.7380 -4.1000 0.2840 N 0 0 0 0 0 0 3.6734 -4.9372 0.0425 C 0 0 0 0 0 0 3.8792 -6.2495 -0.5564 C 0 0 0 0 0 0 3.4517 -7.4192 0.1085 C 0 0 0 0 0 0 3.6549 -8.6867 -0.4726 C 0 0 0 0 0 0 4.2879 -8.7938 -1.7249 C 0 0 0 0 0 0 4.7179 -7.6333 -2.3947 C 0 0 0 0 0 0 4.5152 -6.3668 -1.8112 C 0 0 0 0 0 0 4.5632 -10.5040 -2.5090 Br 0 0 0 0 0 0 -0.1105 -2.9107 2.6647 H 0 0 0 0 0 0 -1.2830 -1.6051 2.8129 H 0 0 0 0 0 0 -1.7363 -3.0829 1.9676 H 0 0 0 0 0 0 -0.4922 2.0596 -0.0006 H 0 0 0 0 0 0 0.3250 3.0358 -2.1303 H 0 0 0 0 0 0 1.2448 1.5591 -3.9118 H 0 0 0 0 0 0 1.3450 -0.9009 -3.5569 H 0 0 0 0 0 0 1.0192 -5.8527 0.4813 H 0 0 0 0 0 0 2.5057 -2.2109 1.3742 H 0 0 0 0 0 0 2.9707 -7.3464 1.0732 H 0 0 0 0 0 0 3.3272 -9.5793 0.0401 H 0 0 0 0 0 0 5.1990 -7.7172 -3.3583 H 0 0 0 0 0 0 4.8363 -5.4793 -2.3382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 16 36 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC04464374 > 35.5485 > 9.09581e-05 > 1 > ZINC04464374-2634 $$$$ ZINC04464416 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -1.0908 -2.0008 1.1933 C 0 0 0 0 0 0 -0.4498 -1.7332 -0.1636 C 0 0 0 0 0 0 -0.4625 -0.5293 -0.6487 N 0 0 0 0 0 0 0.1206 -0.3166 -1.9040 C 0 0 0 0 0 0 0.1502 0.9889 -2.4351 C 0 0 0 0 0 0 0.7294 1.2310 -3.6960 C 0 0 0 0 0 0 1.2826 0.1679 -4.4354 C 0 0 0 0 0 0 1.2565 -1.1396 -3.9129 C 0 0 0 0 0 0 0.6765 -1.3829 -2.6488 C 0 0 0 0 0 0 0.6352 -2.7635 -2.0593 C 0 0 0 0 0 0 1.0780 -3.7291 -2.6958 O 0 0 0 0 0 0 0.1359 -2.8653 -0.7926 N 0 0 0 0 0 0 0.0269 -4.1021 -0.1833 N 0 0 0 0 0 0 1.0620 -4.7230 0.2842 C 0 0 0 0 0 0 2.4254 -4.1663 0.3504 C 0 0 0 0 0 0 2.7455 -3.2985 1.4119 C 0 0 0 0 0 0 4.0385 -2.7633 1.5399 C 0 0 0 0 0 0 5.0406 -3.0992 0.5994 C 0 0 0 0 0 0 6.3497 -2.5755 0.7110 C 0 0 0 0 0 0 7.3376 -2.9123 -0.2333 C 0 0 0 0 0 0 7.0265 -3.7752 -1.2987 C 0 0 0 0 0 0 5.7271 -4.3018 -1.4197 C 0 0 0 0 0 0 4.7260 -3.9729 -0.4766 C 0 0 0 0 0 0 3.4166 -4.4988 -0.6055 C 0 0 0 0 0 0 3.1055 -5.2990 -1.6729 O 0 0 0 0 0 0 4.3825 -1.5932 3.0058 Br 0 0 0 0 0 0 -0.3560 -2.3780 1.9034 H 0 0 0 0 0 0 -1.5099 -1.0821 1.6048 H 0 0 0 0 0 0 -1.9023 -2.7229 1.1001 H 0 0 0 0 0 0 -0.2728 1.8105 -1.8746 H 0 0 0 0 0 0 0.7483 2.2344 -4.0958 H 0 0 0 0 0 0 1.7265 0.3547 -5.4028 H 0 0 0 0 0 0 1.6816 -1.9546 -4.4820 H 0 0 0 0 0 0 0.9251 -5.7348 0.6669 H 0 0 0 0 0 0 1.9981 -3.0399 2.1470 H 0 0 0 0 0 0 6.6152 -1.9094 1.5183 H 0 0 0 0 0 0 8.3350 -2.5070 -0.1398 H 0 0 0 0 0 0 7.7832 -4.0349 -2.0251 H 0 0 0 0 0 0 5.5040 -4.9644 -2.2439 H 0 0 0 0 0 0 2.3227 -4.9916 -2.1305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 M END > ZINC04464416 > 40.253 > 9.69604e-05 > 1 > ZINC04464416-2635 $$$$ ZINC04464594 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 6.5070 -1.1993 1.5460 C 0 0 0 0 0 0 5.7523 -0.1702 0.7297 C 0 0 0 0 0 0 6.4559 0.7968 -0.0171 C 0 0 0 0 0 0 5.7530 1.7429 -0.7876 C 0 0 0 0 0 0 4.3447 1.7307 -0.8084 C 0 0 0 0 0 0 3.6327 0.7721 -0.0540 C 0 0 0 0 0 0 4.3423 -0.1836 0.7051 C 0 0 0 0 0 0 2.2181 0.7597 -0.0616 N 0 0 0 0 0 0 1.3255 1.8103 0.0141 C 0 0 0 0 0 0 0.0592 1.3376 -0.0350 C 0 0 0 0 0 0 0.2446 -0.0727 -0.1249 C 0 0 0 0 0 0 1.5338 -0.4097 -0.1295 N 0 0 0 0 0 0 -1.0644 2.3238 0.0241 C 0 0 0 0 0 0 -2.3035 2.0178 -0.0231 N 0 0 0 0 0 0 -2.7502 0.7028 -0.1333 C 0 0 0 0 0 0 -2.9729 0.1337 -1.4028 C 0 0 0 0 0 0 -3.4320 -1.1924 -1.5168 C 0 0 0 0 0 0 -3.6876 -1.9692 -0.3584 C 0 0 0 0 0 0 -3.4813 -1.3833 0.9114 C 0 0 0 0 0 0 -3.0227 -0.0566 1.0222 C 0 0 0 0 0 0 -3.7824 -2.2893 2.3512 Cl 0 0 0 0 0 0 -4.1316 -3.2748 -0.3948 O 0 0 0 0 0 0 -4.3621 -3.8760 -1.6599 C 0 0 0 0 0 0 -0.6894 3.7243 0.1436 N 0 0 0 0 0 0 0.5686 4.0626 0.2004 C 0 0 0 0 0 0 1.6206 3.1555 0.1417 N 0 0 0 0 0 0 2.5884 3.4266 0.2355 H 0 0 0 0 0 0 6.7052 -2.0854 0.9425 H 0 0 0 0 0 0 7.4600 -0.8001 1.8943 H 0 0 0 0 0 0 5.9303 -1.5025 2.4204 H 0 0 0 0 0 0 7.5368 0.8093 -0.0106 H 0 0 0 0 0 0 6.2973 2.4714 -1.3713 H 0 0 0 0 0 0 3.8186 2.4443 -1.4251 H 0 0 0 0 0 0 3.7960 -0.9269 1.2691 H 0 0 0 0 0 0 -0.4951 -0.8574 -0.1803 H 0 0 0 0 0 0 -2.7904 0.7166 -2.2945 H 0 0 0 0 0 0 -3.5831 -1.5890 -2.5084 H 0 0 0 0 0 0 -2.8779 0.3759 2.0012 H 0 0 0 0 0 0 -5.1304 -3.3425 -2.2212 H 0 0 0 0 0 0 -3.4471 -3.9238 -2.2518 H 0 0 0 0 0 0 -4.7123 -4.8977 -1.5129 H 0 0 0 0 0 0 0.8725 5.1061 0.3010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC04464594 > 19.0034 > 9.59171e-05 > 1 > ZINC04464594-2636 $$$$ ZINC04464961 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.6224 7.1169 -4.3084 C 0 0 0 0 0 0 -0.5297 6.1859 -3.0988 C 0 0 0 0 0 0 -0.2367 4.8773 -3.5669 O 0 0 0 0 0 0 -0.1032 3.8653 -2.6437 C 0 0 0 0 0 0 -0.2440 4.0340 -1.2439 C 0 0 0 0 0 0 -0.0901 2.9367 -0.3740 C 0 0 0 0 0 0 0.2077 1.6491 -0.8637 C 0 0 0 0 0 0 0.3469 1.4950 -2.2741 C 0 0 0 0 0 0 0.1932 2.5857 -3.1490 C 0 0 0 0 0 0 0.7151 -0.1855 -2.6569 S 0 0 0 0 0 0 0.6619 -0.5316 -0.9237 C 0 0 0 0 0 0 0.3794 0.4946 -0.1071 N 0 0 0 0 0 0 0.8852 -1.8284 -0.3990 N 0 0 0 0 0 0 -0.0304 -2.8092 -0.5133 C 0 0 0 0 0 0 -1.1175 -2.7271 -1.0844 O 0 0 0 0 0 0 0.5819 -3.9459 0.1447 C 0 0 0 0 0 0 0.1079 -5.1993 0.3234 C 0 0 0 0 0 0 -1.2194 -5.7580 0.0114 C 0 0 0 0 0 0 -2.4201 -5.0551 0.2593 C 0 0 0 0 0 0 -3.6657 -5.6315 -0.0562 C 0 0 0 0 0 0 -3.7244 -6.9200 -0.6190 C 0 0 0 0 0 0 -2.5349 -7.6311 -0.8635 C 0 0 0 0 0 0 -1.2903 -7.0519 -0.5480 C 0 0 0 0 0 0 1.8249 -3.5165 0.5378 N 0 0 0 0 0 0 2.0345 -2.2307 0.2115 C 0 0 0 0 0 0 3.4565 -1.4138 0.5004 S 0 0 0 0 0 0 -0.8467 8.1379 -4.0000 H 0 0 0 0 0 0 0.3171 7.1312 -4.8612 H 0 0 0 0 0 0 -1.4076 6.7912 -4.9908 H 0 0 0 0 0 0 -1.4765 6.1941 -2.5564 H 0 0 0 0 0 0 0.2553 6.5355 -2.4263 H 0 0 0 0 0 0 -0.4704 4.9969 -0.8119 H 0 0 0 0 0 0 -0.1972 3.0706 0.6908 H 0 0 0 0 0 0 0.3029 2.4434 -4.2132 H 0 0 0 0 0 0 0.7580 -5.8971 0.8301 H 0 0 0 0 0 0 -2.4009 -4.0688 0.6990 H 0 0 0 0 0 0 -4.5764 -5.0819 0.1333 H 0 0 0 0 0 0 -4.6803 -7.3612 -0.8627 H 0 0 0 0 0 0 -2.5769 -8.6203 -1.2958 H 0 0 0 0 0 0 -0.3855 -7.6084 -0.7454 H 0 0 0 0 0 0 2.5086 -4.0902 1.0061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 25 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 M END > ZINC04464961 > 24.2499 > 9.59161e-05 > 1 > ZINC04464961-2637 $$$$ ZINC04465026 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.9189 9.9295 -2.2342 C 0 0 0 0 0 0 -3.6368 9.0895 -1.0216 C 0 0 0 0 0 0 -2.5038 9.1372 -0.1559 C 0 0 0 0 0 0 -2.8134 8.1711 0.7606 C 0 0 0 0 0 0 -4.0022 7.5516 0.4294 N 0 0 0 0 0 0 -4.5129 8.1529 -0.6728 N 0 0 0 0 0 0 -4.6959 6.4816 1.0493 C 0 0 0 0 0 0 -3.9986 5.3687 1.5716 C 0 0 0 0 0 0 -4.7009 4.3039 2.1688 C 0 0 0 0 0 0 -6.1062 4.3410 2.2452 C 0 0 0 0 0 0 -6.8094 5.4413 1.7183 C 0 0 0 0 0 0 -6.1069 6.5055 1.1192 C 0 0 0 0 0 0 -1.9131 7.7577 2.1747 Cl 0 0 0 0 0 0 -1.3276 10.0212 -0.2357 C 0 0 0 0 0 0 -0.1052 9.6139 -0.2716 N 0 0 0 0 0 0 0.1157 8.2761 -0.3471 N 0 0 0 0 0 0 1.2696 7.6276 -0.1629 C 0 0 0 0 0 0 2.3638 8.1698 0.0005 O 0 0 0 0 0 0 1.0970 6.1271 -0.1551 C 0 0 0 0 0 0 2.1982 5.2855 0.0990 C 0 0 0 0 0 0 2.0082 3.8938 0.1196 C 0 0 0 0 0 0 0.7173 3.3872 -0.1198 C 0 0 0 0 0 0 0.4814 1.9965 -0.1048 C 0 0 0 0 0 0 -0.8144 1.5024 -0.3470 C 0 0 0 0 0 0 -1.8691 2.3970 -0.6069 C 0 0 0 0 0 0 -1.6248 3.7839 -0.6215 C 0 0 0 0 0 0 -0.3381 4.2999 -0.3759 C 0 0 0 0 0 0 -0.1484 5.6334 -0.3864 N 0 0 0 0 0 0 -3.0599 9.9502 -2.9050 H 0 0 0 0 0 0 -4.7678 9.5445 -2.8006 H 0 0 0 0 0 0 -4.1487 10.9568 -1.9524 H 0 0 0 0 0 0 -2.9217 5.3146 1.5096 H 0 0 0 0 0 0 -4.1589 3.4572 2.5652 H 0 0 0 0 0 0 -6.6450 3.5239 2.7033 H 0 0 0 0 0 0 -7.8882 5.4693 1.7697 H 0 0 0 0 0 0 -6.6519 7.3442 0.7100 H 0 0 0 0 0 0 -1.5134 11.0947 -0.2792 H 0 0 0 0 0 0 -0.6819 7.6631 -0.4590 H 0 0 0 0 0 0 3.1731 5.7205 0.2805 H 0 0 0 0 0 0 2.8385 3.2317 0.3166 H 0 0 0 0 0 0 1.2894 1.3070 0.0913 H 0 0 0 0 0 0 -0.9994 0.4363 -0.3369 H 0 0 0 0 0 0 -2.8646 2.0215 -0.7977 H 0 0 0 0 0 0 -2.4336 4.4673 -0.8285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC04465026 > 9.87073 > 8.27327e-05 > 1 > ZINC04465026-2638 $$$$ ZINC04465175 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.0615 4.1844 -4.7914 C 0 0 0 0 0 0 2.1459 4.4791 -3.2799 C 0 0 0 0 0 0 2.0219 6.0074 -3.0982 C 0 0 0 0 0 0 3.5295 4.0495 -2.7565 C 0 0 0 0 0 0 1.0560 3.6962 -2.5243 C 0 0 0 0 0 0 0.9831 2.2906 -2.6682 C 0 0 0 0 0 0 0.0169 1.5378 -1.9742 C 0 0 0 0 0 0 -0.9036 2.1783 -1.1203 C 0 0 0 0 0 0 -0.8370 3.5780 -0.9608 C 0 0 0 0 0 0 0.1296 4.3291 -1.6584 C 0 0 0 0 0 0 -1.9092 1.3625 -0.3723 C 0 0 0 0 0 0 -1.6286 0.2230 0.1733 N 0 0 0 0 0 0 -2.7885 -0.1581 0.7556 N 0 0 0 0 0 0 -2.8470 -1.0170 1.2845 H 0 0 0 0 0 0 -3.8109 0.6945 0.5951 C 0 0 0 0 0 0 -5.3558 0.5209 1.1885 S 0 0 0 0 0 0 -3.2601 1.6578 -0.1698 N 0 0 0 0 0 0 -3.9103 2.7898 -0.6030 N 0 0 0 0 0 0 -4.1709 2.9919 -1.8543 C 0 0 0 0 0 0 -3.9011 2.0503 -2.9626 C 0 0 0 0 0 0 -4.4686 0.7567 -2.9074 C 0 0 0 0 0 0 -4.2369 -0.1778 -3.9314 C 0 0 0 0 0 0 -3.4401 0.1749 -5.0335 C 0 0 0 0 0 0 -2.8785 1.4643 -5.1171 C 0 0 0 0 0 0 -3.1060 2.4162 -4.0856 C 0 0 0 0 0 0 -2.5169 3.7005 -4.2105 C 0 0 0 0 0 0 -1.7331 4.0290 -5.3320 C 0 0 0 0 0 0 -1.5158 3.0786 -6.3445 C 0 0 0 0 0 0 -2.0871 1.7981 -6.2359 C 0 0 0 0 0 0 1.0877 4.4627 -5.1921 H 0 0 0 0 0 0 2.8138 4.7439 -5.3482 H 0 0 0 0 0 0 2.2187 3.1309 -5.0206 H 0 0 0 0 0 0 2.1393 6.3022 -2.0548 H 0 0 0 0 0 0 2.7911 6.5367 -3.6617 H 0 0 0 0 0 0 1.0575 6.3765 -3.4495 H 0 0 0 0 0 0 3.7138 2.9870 -2.9157 H 0 0 0 0 0 0 4.3325 4.5937 -3.2546 H 0 0 0 0 0 0 3.6202 4.2378 -1.6860 H 0 0 0 0 0 0 1.6788 1.7707 -3.3093 H 0 0 0 0 0 0 -0.0150 0.4646 -2.0998 H 0 0 0 0 0 0 -1.5229 4.0825 -0.2953 H 0 0 0 0 0 0 0.1429 5.3960 -1.4999 H 0 0 0 0 0 0 -4.6221 3.9465 -2.1256 H 0 0 0 0 0 0 -5.0934 0.4743 -2.0711 H 0 0 0 0 0 0 -4.6748 -1.1639 -3.8716 H 0 0 0 0 0 0 -3.2675 -0.5485 -5.8174 H 0 0 0 0 0 0 -2.6444 4.4557 -3.4498 H 0 0 0 0 0 0 -1.2923 5.0123 -5.4096 H 0 0 0 0 0 0 -0.9101 3.3304 -7.2030 H 0 0 0 0 0 0 -1.9149 1.0730 -7.0181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC04465175 > 60.1715 > 7.67636e-05 > 1 > ZINC04465175-2639 $$$$ ZINC04465178 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.2168 6.4531 -0.4436 C 0 0 0 0 0 0 1.3303 5.4386 -0.5779 C 0 0 0 0 0 0 2.6389 5.8255 -0.8892 C 0 0 0 0 0 0 3.5779 4.7925 -0.9950 C 0 0 0 0 0 0 3.2337 3.5123 -0.8145 N 0 0 0 0 0 0 1.9717 3.2422 -0.4893 C 0 0 0 0 0 0 0.9994 4.1523 -0.3942 N 0 0 0 0 0 0 1.5946 1.9080 -0.3294 N 0 0 0 0 0 0 0.2435 1.5070 -0.7229 C 0 0 0 0 0 0 0.1922 0.0374 -0.4560 C 0 0 0 0 0 0 -0.9043 -0.8219 -0.6437 C 0 0 0 0 0 0 -0.7636 -2.1707 -0.2565 C 0 0 0 0 0 0 0.4444 -2.6215 0.3225 C 0 0 0 0 0 0 1.5294 -1.7353 0.5045 C 0 0 0 0 0 0 1.4015 -0.3940 0.0736 C 0 0 0 0 0 0 2.3291 0.7957 0.1294 C 0 0 0 0 0 0 3.5616 0.8268 0.5614 N 0 0 0 0 0 0 4.3307 -0.3048 0.7542 C 0 0 0 0 0 0 4.9172 -0.5475 1.8065 O 0 0 0 0 0 0 4.4671 -1.0591 -0.3562 N 0 0 0 0 0 0 5.0508 -2.3448 -0.4850 C 0 0 0 0 0 0 6.1693 -2.7660 0.2727 C 0 0 0 0 0 0 6.7105 -4.0520 0.0797 C 0 0 0 0 0 0 6.1474 -4.9195 -0.8739 C 0 0 0 0 0 0 5.0451 -4.4999 -1.6406 C 0 0 0 0 0 0 4.5022 -3.2143 -1.4509 C 0 0 0 0 0 0 6.6684 -6.1548 -1.0577 F 0 0 0 0 0 0 5.0268 5.0648 -1.3317 C 0 0 0 0 0 0 -0.2444 6.6335 -1.4142 H 0 0 0 0 0 0 -0.5524 6.0960 0.2419 H 0 0 0 0 0 0 0.5995 7.3985 -0.0597 H 0 0 0 0 0 0 2.9099 6.8604 -1.0404 H 0 0 0 0 0 0 0.0706 1.7216 -1.7777 H 0 0 0 0 0 0 -0.5062 2.0271 -0.1254 H 0 0 0 0 0 0 -1.8334 -0.4581 -1.0581 H 0 0 0 0 0 0 -1.5886 -2.8570 -0.3835 H 0 0 0 0 0 0 0.5370 -3.6504 0.6392 H 0 0 0 0 0 0 2.4265 -2.1049 0.9753 H 0 0 0 0 0 0 3.9596 -0.7211 -1.1586 H 0 0 0 0 0 0 6.6327 -2.1131 0.9970 H 0 0 0 0 0 0 7.5621 -4.3740 0.6598 H 0 0 0 0 0 0 4.6189 -5.1674 -2.3744 H 0 0 0 0 0 0 3.6541 -2.9059 -2.0448 H 0 0 0 0 0 0 5.1661 5.0683 -2.4124 H 0 0 0 0 0 0 5.3420 6.0299 -0.9359 H 0 0 0 0 0 0 5.6722 4.2961 -0.9048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC04465178 > -69.8328 > 0.000117328 > 1 > ZINC04465178-2640 $$$$ ZINC04465213 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -0.9675 -1.9377 -3.8483 C 0 0 0 0 0 0 -0.7421 -2.0490 -2.3251 C 0 0 2 0 0 0 -1.2004 -2.9694 -1.9578 H 0 0 0 0 0 0 -1.3643 -0.8449 -1.5789 C 0 0 0 0 0 0 -0.2115 -0.2807 -0.8068 C 0 0 0 0 0 0 -0.2583 0.8198 0.0663 C 0 0 0 0 0 0 0.9207 1.1839 0.7474 C 0 0 0 0 0 0 2.1078 0.4420 0.5585 C 0 0 0 0 0 0 2.1353 -0.6617 -0.3218 C 0 0 0 0 0 0 0.9570 -1.0056 -1.0287 C 0 0 0 0 0 0 0.6920 -2.0637 -1.9527 N 0 0 0 0 0 0 1.5137 -3.0668 -2.3678 C 0 0 0 0 0 0 1.0617 -4.1307 -2.7933 O 0 0 0 0 0 0 2.9364 -2.7629 -2.3498 C 0 0 0 0 0 0 3.9242 -3.6167 -1.9960 C 0 0 0 0 0 0 3.8873 -4.9661 -1.4782 C 0 0 0 0 0 0 2.8130 -5.7224 -0.9083 C 0 0 0 0 0 0 3.1673 -6.9439 -0.5367 N 0 0 0 0 0 0 4.4637 -7.0116 -0.8850 N 0 0 0 0 0 0 5.0134 -7.8489 -0.7568 H 0 0 0 0 0 0 4.9370 -5.8497 -1.4438 C 0 0 0 0 0 0 6.3079 -5.7360 -1.8970 C 0 0 0 0 0 0 7.4679 -6.2659 -1.3805 C 0 0 0 0 0 0 8.5159 -5.8554 -2.2686 C 0 0 0 0 0 0 9.9180 -6.0176 -2.3548 C 0 0 0 0 0 0 10.6476 -5.4459 -3.4213 C 0 0 0 0 0 0 9.9904 -4.7009 -4.4239 C 0 0 0 0 0 0 8.5944 -4.5238 -4.3621 C 0 0 0 0 0 0 7.8904 -5.0996 -3.2931 C 0 0 0 0 0 0 6.5348 -5.0407 -3.0562 O 0 0 0 0 0 0 -0.5840 -2.8087 -4.3805 H 0 0 0 0 0 0 -2.0304 -1.8663 -4.0796 H 0 0 0 0 0 0 -0.4772 -1.0542 -4.2586 H 0 0 0 0 0 0 -2.1590 -1.1579 -0.9007 H 0 0 0 0 0 0 -1.7633 -0.0878 -2.2551 H 0 0 0 0 0 0 -1.1765 1.3681 0.2203 H 0 0 0 0 0 0 0.9122 2.0236 1.4272 H 0 0 0 0 0 0 3.0013 0.7165 1.1003 H 0 0 0 0 0 0 3.0566 -1.2140 -0.4093 H 0 0 0 0 0 0 3.2256 -1.7757 -2.6794 H 0 0 0 0 0 0 4.9118 -3.1916 -2.0986 H 0 0 0 0 0 0 1.7909 -5.4220 -0.7308 H 0 0 0 0 0 0 7.5814 -6.8563 -0.4855 H 0 0 0 0 0 0 10.4356 -6.5854 -1.5964 H 0 0 0 0 0 0 11.7199 -5.5803 -3.4720 H 0 0 0 0 0 0 10.5569 -4.2681 -5.2375 H 0 0 0 0 0 0 8.0662 -3.9605 -5.1161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 30 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 M END > ZINC04465213 > 2_R_11_4_1_3 > 61.8204 > 7.79744e-05 > 1 > 2_R_11_4_1_3 > 2_R_11_4_1_3 > ZINC04465213-2641 $$$$ ZINC04465224 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.7479 -1.7437 -6.9581 C 0 0 0 0 0 0 1.6856 -1.7727 -5.4452 C 0 0 0 0 0 0 2.8588 -1.9804 -4.6911 C 0 0 0 0 0 0 2.8005 -2.0044 -3.2840 C 0 0 0 0 0 0 1.5685 -1.8194 -2.6230 C 0 0 0 0 0 0 0.3962 -1.6102 -3.3781 C 0 0 0 0 0 0 0.4541 -1.5860 -4.7846 C 0 0 0 0 0 0 1.5007 -1.8370 -1.1069 C 0 0 0 0 0 0 1.2395 -0.5254 -0.5191 N 0 0 0 0 0 0 2.2233 0.4380 -0.4448 C 0 0 0 0 0 0 1.8605 1.6133 0.0618 C 0 0 0 0 0 0 0.1716 1.6378 0.5094 S 0 0 0 0 0 0 -0.0169 -0.1041 -0.0723 C 0 0 0 0 0 0 -1.0465 -0.8932 -0.1191 N 0 0 0 0 0 0 -2.2973 -0.4856 0.3263 C 0 0 0 0 0 0 -2.5958 0.5886 0.8521 O 0 0 0 0 0 0 -3.3079 -1.5003 0.0452 C 0 0 0 0 0 0 -4.4168 -1.1188 -0.6275 C 0 0 0 0 0 0 -5.4590 -2.0657 -1.0047 C 0 0 0 0 0 0 -6.4804 -1.7568 -1.6091 O 0 0 0 0 0 0 -5.2411 -3.3441 -0.6510 N 0 0 0 0 0 0 -5.9537 -4.0034 -0.9170 H 0 0 0 0 0 0 -4.1318 -3.8180 0.0916 C 0 0 0 0 0 0 -3.1211 -2.9109 0.4864 C 0 0 0 0 0 0 -2.0607 -3.3923 1.2943 C 0 0 0 0 0 0 -1.9927 -4.7526 1.6539 C 0 0 0 0 0 0 -2.9900 -5.6481 1.2257 C 0 0 0 0 0 0 -4.0651 -5.1800 0.4483 C 0 0 0 0 0 0 2.5585 -2.3723 -7.3274 H 0 0 0 0 0 0 0.8163 -2.1077 -7.3925 H 0 0 0 0 0 0 1.9153 -0.7248 -7.3077 H 0 0 0 0 0 0 3.8074 -2.1218 -5.1885 H 0 0 0 0 0 0 3.7059 -2.1643 -2.7171 H 0 0 0 0 0 0 -0.5513 -1.4663 -2.8777 H 0 0 0 0 0 0 -0.4512 -1.4228 -5.3514 H 0 0 0 0 0 0 2.4406 -2.2182 -0.7070 H 0 0 0 0 0 0 0.7416 -2.5591 -0.8026 H 0 0 0 0 0 0 3.2056 0.1720 -0.8084 H 0 0 0 0 0 0 2.4872 2.4828 0.1926 H 0 0 0 0 0 0 -4.5384 -0.0903 -0.9359 H 0 0 0 0 0 0 -1.2862 -2.7303 1.6503 H 0 0 0 0 0 0 -1.1738 -5.1075 2.2630 H 0 0 0 0 0 0 -2.9366 -6.6908 1.5036 H 0 0 0 0 0 0 -4.8372 -5.8693 0.1390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC04465224 > 8.86715 > 9.12752e-05 > 1 > ZINC04465224-2642 $$$$ ZINC04465228 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.4340 4.0824 2.6764 C 0 0 0 0 0 0 0.6616 3.2669 2.1543 N 0 0 0 0 0 0 1.9328 3.7339 2.1562 C 0 0 0 0 0 0 2.3847 4.9868 2.6240 C 0 0 0 0 0 0 3.7622 5.2917 2.5396 C 0 0 0 0 0 0 4.6760 4.3586 1.9955 C 0 0 0 0 0 0 4.2227 3.1063 1.5282 C 0 0 0 0 0 0 2.8494 2.8267 1.6229 C 0 0 0 0 0 0 2.0741 1.3616 1.1145 S 0 0 0 0 0 0 0.4364 1.9835 1.6379 C 0 0 0 0 0 0 -0.7198 1.4107 1.5724 N 0 0 0 0 0 0 -0.6135 0.1757 1.0249 N 0 0 0 0 0 0 -1.6415 -0.6638 0.8246 C 0 0 0 0 0 0 -2.8023 -0.3821 1.1255 O 0 0 0 0 0 0 -1.2727 -1.9437 0.2179 C 0 0 0 0 0 0 -0.0170 -2.3049 -0.1127 C 0 0 0 0 0 0 0.2665 -3.6610 -0.7282 C 0 0 0 0 0 0 -0.9562 -4.5668 -0.9438 C 0 0 0 0 0 0 -0.7729 -5.6699 -1.4564 O 0 0 0 0 0 0 -2.1798 -4.1042 -0.5650 N 0 0 0 0 0 0 -2.3261 -2.8137 -0.0056 N 0 0 0 0 0 0 -3.3911 -4.8395 -0.7206 C 0 0 0 0 0 0 -4.5325 -4.2003 -1.2584 C 0 0 0 0 0 0 -5.7492 -4.8989 -1.3843 C 0 0 0 0 0 0 -5.8387 -6.2404 -0.9669 C 0 0 0 0 0 0 -4.7105 -6.8827 -0.4223 C 0 0 0 0 0 0 -3.4936 -6.1848 -0.2955 C 0 0 0 0 0 0 -0.2586 4.3234 3.7250 H 0 0 0 0 0 0 -0.5107 5.0145 2.1163 H 0 0 0 0 0 0 -1.4032 3.5858 2.6150 H 0 0 0 0 0 0 1.6988 5.7089 3.0417 H 0 0 0 0 0 0 4.1207 6.2477 2.8943 H 0 0 0 0 0 0 5.7266 4.6055 1.9373 H 0 0 0 0 0 0 4.9089 2.3842 1.1105 H 0 0 0 0 0 0 0.3192 -0.0991 0.7601 H 0 0 0 0 0 0 0.8408 -1.6686 0.0417 H 0 0 0 0 0 0 0.9742 -4.1924 -0.0923 H 0 0 0 0 0 0 0.7527 -3.5124 -1.6921 H 0 0 0 0 0 0 -3.2403 -2.5297 0.3287 H 0 0 0 0 0 0 -4.4771 -3.1738 -1.5909 H 0 0 0 0 0 0 -6.6138 -4.4051 -1.8037 H 0 0 0 0 0 0 -6.7714 -6.7771 -1.0651 H 0 0 0 0 0 0 -4.7758 -7.9121 -0.1012 H 0 0 0 0 0 0 -2.6361 -6.6886 0.1273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04465228 > 30.9663 > 0.00010624 > 1 > ZINC04465228-2643 $$$$ ZINC04465247 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.1131 0.0244 1.1231 C 0 0 0 0 0 0 0.1950 1.4814 1.4006 C 0 0 0 0 0 0 -0.2243 2.0774 2.6057 C 0 0 0 0 0 0 0.0601 3.4321 2.8614 C 0 0 0 0 0 0 0.7720 4.2092 1.9215 C 0 0 0 0 0 0 1.1994 3.6059 0.7073 C 0 0 0 0 0 0 0.9048 2.2491 0.4554 C 0 0 0 0 0 0 2.1612 4.4833 -0.5485 S 0 0 0 0 0 0 2.0750 3.7374 -1.8133 O 0 0 0 0 0 0 1.8532 5.9200 -0.5235 O 0 0 0 0 0 0 3.7816 4.3146 0.0189 N 0 0 1 0 0 0 4.4359 3.0857 -0.1456 N 0 0 0 0 0 0 4.5098 2.3281 0.8984 C 0 0 0 0 0 0 4.0903 2.5848 2.2636 C 0 0 0 0 0 0 3.7673 1.6981 3.2533 C 0 0 0 0 0 0 3.4321 2.4754 4.3962 C 0 0 0 0 0 0 3.5923 3.7836 4.0345 C 0 0 0 0 0 0 3.9988 3.8613 2.7367 O 0 0 0 0 0 0 3.4035 5.0405 4.7546 C 0 0 0 0 0 0 2.6824 5.0702 5.9704 C 0 0 0 0 0 0 2.4861 6.2836 6.6591 C 0 0 0 0 0 0 3.0081 7.4822 6.1409 C 0 0 0 0 0 0 3.7273 7.4656 4.9329 C 0 0 0 0 0 0 3.9245 6.2525 4.2445 C 0 0 0 0 0 0 2.8173 8.6477 6.8028 F 0 0 0 0 0 0 1.0561 5.6635 2.2565 C 0 0 0 0 0 0 0.6563 -0.6142 1.5572 H 0 0 0 0 0 0 -1.0759 -0.2567 1.5513 H 0 0 0 0 0 0 -0.1554 -0.1692 0.0506 H 0 0 0 0 0 0 -0.7718 1.5004 3.3378 H 0 0 0 0 0 0 -0.2731 3.8754 3.7892 H 0 0 0 0 0 0 1.2394 1.8024 -0.4700 H 0 0 0 0 0 0 4.3358 5.0669 -0.3874 H 0 0 0 0 0 0 4.9329 1.3343 0.7490 H 0 0 0 0 0 0 3.7600 0.6220 3.1615 H 0 0 0 0 0 0 3.1168 2.1257 5.3671 H 0 0 0 0 0 0 2.2665 4.1636 6.3853 H 0 0 0 0 0 0 1.9335 6.3014 7.5867 H 0 0 0 0 0 0 4.1264 8.3877 4.5369 H 0 0 0 0 0 0 4.4791 6.2634 3.3165 H 0 0 0 0 0 0 2.0987 5.9139 2.0627 H 0 0 0 0 0 0 0.4254 6.3225 1.6592 H 0 0 0 0 0 0 0.8632 5.8779 3.3081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04465247 > 31.9425 > 0.000114387 > 1 > 11_R_8_12_33 > 11_R_8_12_33 > ZINC04465247-2644 $$$$ ZINC04465271 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.6731 4.0245 1.9790 C 0 0 0 0 0 0 -0.2544 4.4353 0.8778 C 0 0 0 0 0 0 -1.0764 3.6428 0.1204 C 0 0 0 0 0 0 -1.6999 4.4928 -0.7928 N 0 0 0 0 0 0 -2.5760 4.2713 -1.8229 C 0 0 0 0 0 0 -3.0419 5.3277 -2.5719 C 0 0 0 0 0 0 -2.6168 6.6455 -2.2876 C 0 0 0 0 0 0 -1.7291 6.8785 -1.2640 C 0 0 0 0 0 0 -1.2368 5.7996 -0.4863 C 0 0 0 0 0 0 -0.3727 5.7716 0.5233 N 0 0 0 0 0 0 -1.2904 2.1815 0.1251 C 0 0 0 0 0 0 -0.3322 1.4179 0.1021 O 0 0 0 0 0 0 -2.5332 1.6970 0.2604 N 0 0 0 0 0 0 -3.6449 2.4176 0.5645 N 0 0 0 0 0 0 -4.7540 1.8246 0.8531 C 0 0 0 0 0 0 -5.0261 0.3996 0.9130 C 0 0 0 0 0 0 -6.1859 -0.2592 1.2155 C 0 0 0 0 0 0 -5.8955 -1.6498 1.1255 C 0 0 0 0 0 0 -4.5777 -1.7502 0.7754 C 0 0 0 0 0 0 -4.0406 -0.5053 0.6430 O 0 0 0 0 0 0 -3.6936 -2.8858 0.5266 C 0 0 0 0 0 0 -4.1975 -4.2072 0.5534 C 0 0 0 0 0 0 -3.3489 -5.3059 0.3123 C 0 0 0 0 0 0 -1.9848 -5.0990 0.0414 C 0 0 0 0 0 0 -1.4705 -3.7909 0.0121 C 0 0 0 0 0 0 -2.3182 -2.6916 0.2527 C 0 0 0 0 0 0 -1.1708 -6.1558 -0.1903 F 0 0 0 0 0 0 1.3673 3.2556 1.6392 H 0 0 0 0 0 0 1.2651 4.8656 2.3405 H 0 0 0 0 0 0 0.1206 3.6198 2.8265 H 0 0 0 0 0 0 -2.8725 3.2455 -2.0037 H 0 0 0 0 0 0 -3.7381 5.1452 -3.3863 H 0 0 0 0 0 0 -2.9839 7.4790 -2.8804 H 0 0 0 0 0 0 -1.3791 7.8772 -1.0315 H 0 0 0 0 0 0 -2.6378 0.6916 0.2947 H 0 0 0 0 0 0 -5.6098 2.4587 1.0875 H 0 0 0 0 0 0 -7.1290 0.2019 1.4711 H 0 0 0 0 0 0 -6.5655 -2.4786 1.2967 H 0 0 0 0 0 0 -5.2413 -4.3955 0.7579 H 0 0 0 0 0 0 -3.7396 -6.3124 0.3339 H 0 0 0 0 0 0 -0.4221 -3.6339 -0.1950 H 0 0 0 0 0 0 -1.8907 -1.6991 0.2255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04465271 > 11.3808 > 8.2728e-05 > 1 > ZINC04465271-2645 $$$$ ZINC04465360 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.3399 0.0563 -0.5004 C 0 0 0 0 0 0 0.8177 0.9626 0.6518 C 0 0 2 0 0 0 0.6835 2.4440 0.2903 C 0 0 0 0 0 0 -0.3848 2.9967 0.0127 O 0 0 0 0 0 0 1.9072 2.9985 0.2920 N 0 0 0 0 0 0 2.8472 2.0961 0.6209 C 0 0 0 0 0 0 4.0540 2.2944 0.7441 O 0 0 0 0 0 0 2.2641 0.9040 0.7608 N 0 0 0 0 0 0 2.1739 4.3329 0.0918 N 0 0 0 0 0 0 2.0971 4.8610 -1.0868 C 0 0 0 0 0 0 1.7819 4.1254 -2.3284 C 0 0 0 0 0 0 0.4857 4.2911 -2.8619 C 0 0 0 0 0 0 0.0904 3.6003 -4.0209 C 0 0 0 0 0 0 0.9932 2.7362 -4.6636 C 0 0 0 0 0 0 2.2953 2.5652 -4.1528 C 0 0 0 0 0 0 2.7060 3.2625 -2.9838 C 0 0 0 0 0 0 4.0296 3.0718 -2.5133 C 0 0 0 0 0 0 4.9126 2.1987 -3.1758 C 0 0 0 0 0 0 4.4914 1.5085 -4.3259 C 0 0 0 0 0 0 3.1856 1.6940 -4.8145 C 0 0 0 0 0 0 0.0932 0.6533 1.9742 C 0 0 0 0 0 0 -1.3170 0.7272 2.0410 C 0 0 0 0 0 0 -2.0043 0.4386 3.2357 C 0 0 0 0 0 0 -1.2942 0.0630 4.4016 C 0 0 0 0 0 0 0.1104 -0.0123 4.3355 C 0 0 0 0 0 0 0.7995 0.2763 3.1419 C 0 0 0 0 0 0 -1.8747 -0.2397 5.6153 O 0 0 0 0 0 0 -3.2248 -0.2028 5.7778 C 0 0 0 0 0 0 -3.7228 1.0398 5.5594 F 0 0 0 0 0 0 -3.8519 -1.0867 4.9618 F 0 0 0 0 0 0 0.5186 -0.9950 -0.2749 H 0 0 0 0 0 0 -0.7274 0.1757 -0.6889 H 0 0 0 0 0 0 0.8551 0.2895 -1.4338 H 0 0 0 0 0 0 2.7732 0.0693 0.9973 H 0 0 0 0 0 0 2.2692 5.9334 -1.1792 H 0 0 0 0 0 0 -0.2256 4.9346 -2.3624 H 0 0 0 0 0 0 -0.9091 3.7280 -4.4109 H 0 0 0 0 0 0 0.6807 2.2064 -5.5520 H 0 0 0 0 0 0 4.3907 3.5837 -1.6326 H 0 0 0 0 0 0 5.9153 2.0605 -2.7971 H 0 0 0 0 0 0 5.1708 0.8399 -4.8348 H 0 0 0 0 0 0 2.8717 1.1636 -5.7019 H 0 0 0 0 0 0 -1.8877 1.0206 1.1712 H 0 0 0 0 0 0 -3.0811 0.5160 3.2322 H 0 0 0 0 0 0 0.6664 -0.2958 5.2170 H 0 0 0 0 0 0 1.8766 0.2040 3.1494 H 0 0 0 0 0 0 -3.4595 -0.4772 6.8052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 47 1 0 0 0 M END > ZINC04465360 > 2_S_8_3_21_1 > 45.2754 > 8.45288e-05 > 1 > 2_S_8_3_21_1 > 2_S_8_3_21_1 > ZINC04465360-2646 $$$$ ZINC04465370 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 6.4446 7.8800 -2.8549 C 0 0 0 0 0 0 5.4118 8.2498 -1.7774 C 0 0 0 0 0 0 4.0862 8.8287 -2.3309 C 0 0 2 0 0 0 2.9967 8.8149 -1.2631 C 0 0 0 0 0 0 3.0603 9.4502 -0.2079 O 0 0 0 0 0 0 2.0324 7.9663 -1.6478 N 0 0 0 0 0 0 2.2972 7.4408 -2.8577 C 0 0 0 0 0 0 1.6040 6.6457 -3.4873 O 0 0 0 0 0 0 3.4692 7.9216 -3.2809 N 0 0 0 0 0 0 0.8971 7.6885 -0.9264 N 0 0 0 0 0 0 0.9072 6.7533 -0.0340 C 0 0 0 0 0 0 2.1067 6.0043 0.3635 C 0 0 0 0 0 0 3.1242 6.5020 1.1276 C 0 0 0 0 0 0 4.0941 5.5317 1.2401 N 0 0 0 0 0 0 3.7013 4.4014 0.6140 N 0 0 0 0 0 0 2.5150 4.6624 0.0755 C 0 0 0 0 0 0 1.8733 3.5918 -0.6937 C 0 0 0 0 0 0 2.2953 2.2928 -0.8360 C 0 0 0 0 0 0 1.4396 1.5049 -1.6617 C 0 0 0 0 0 0 0.3702 2.2126 -2.1438 C 0 0 0 0 0 0 0.3966 3.8649 -1.5908 S 0 0 0 0 0 0 5.3509 5.6117 1.8931 C 0 0 0 0 0 0 5.9327 6.8706 2.1707 C 0 0 0 0 0 0 7.1827 6.9512 2.8156 C 0 0 0 0 0 0 7.8625 5.7758 3.1873 C 0 0 0 0 0 0 7.2929 4.5184 2.9112 C 0 0 0 0 0 0 6.0435 4.4367 2.2655 C 0 0 0 0 0 0 4.2554 10.2355 -2.9375 C 0 0 0 0 0 0 7.3561 7.4975 -2.3947 H 0 0 0 0 0 0 6.0701 7.1042 -3.5229 H 0 0 0 0 0 0 6.7222 8.7432 -3.4595 H 0 0 0 0 0 0 5.8575 8.9683 -1.0872 H 0 0 0 0 0 0 5.2095 7.3596 -1.1774 H 0 0 0 0 0 0 3.8858 7.6521 -4.1569 H 0 0 0 0 0 0 -0.0307 6.4942 0.4577 H 0 0 0 0 0 0 3.2355 7.4791 1.5745 H 0 0 0 0 0 0 3.1874 1.8927 -0.3760 H 0 0 0 0 0 0 1.6400 0.4637 -1.8703 H 0 0 0 0 0 0 -0.4258 1.8746 -2.7918 H 0 0 0 0 0 0 5.4364 7.7857 1.8841 H 0 0 0 0 0 0 7.6217 7.9165 3.0229 H 0 0 0 0 0 0 8.8215 5.8380 3.6817 H 0 0 0 0 0 0 7.8131 3.6144 3.1928 H 0 0 0 0 0 0 5.6155 3.4664 2.0580 H 0 0 0 0 0 0 4.7303 10.9126 -2.2261 H 0 0 0 0 0 0 4.8710 10.2160 -3.8364 H 0 0 0 0 0 0 3.2947 10.6759 -3.2096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04465370 > 3_R_9_4_2_28 > 33.5909 > 9.61466e-05 > 1 > 3_R_9_4_2_28 > 3_R_9_4_2_28 > ZINC04465370-2647 $$$$ ZINC04465402 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.9402 2.6935 0.0602 C 0 0 0 0 0 0 -3.6793 1.1942 0.1188 C 0 0 0 0 0 0 -4.6470 0.2835 0.0305 C 0 0 0 0 0 0 -4.0649 -1.3460 0.1954 S 0 0 0 0 0 0 -2.3518 -0.7079 0.4103 C 0 0 0 0 0 0 -1.2286 -1.3320 0.6027 N 0 0 0 0 0 0 -1.1733 -2.7148 0.6829 C 0 0 0 0 0 0 -2.0897 -3.5353 0.6080 O 0 0 0 0 0 0 0.1989 -3.2255 0.9945 C 0 0 0 0 0 0 1.2649 -2.9931 0.0986 C 0 0 0 0 0 0 2.5563 -3.4737 0.3931 C 0 0 0 0 0 0 2.7868 -4.1886 1.5846 C 0 0 0 0 0 0 1.7267 -4.4216 2.4823 C 0 0 0 0 0 0 0.4354 -3.9404 2.1883 C 0 0 0 0 0 0 -2.3912 0.6943 0.3211 N 0 0 0 0 0 0 -1.3078 1.5079 0.2870 C 0 0 0 0 0 0 -0.9253 2.1437 -0.9141 C 0 0 0 0 0 0 0.2067 2.9799 -0.9513 C 0 0 0 0 0 0 0.9775 3.1921 0.2167 C 0 0 0 0 0 0 0.6066 2.5378 1.4102 C 0 0 0 0 0 0 -0.5281 1.7055 1.4466 C 0 0 0 0 0 0 2.1463 4.0002 0.2503 N 0 0 0 0 0 0 2.5165 4.9879 -0.5827 C 0 0 0 0 0 0 1.8561 5.3854 -1.5385 O 0 0 0 0 0 0 3.8493 5.6543 -0.2707 C 0 0 0 0 0 0 -3.9600 3.0314 -0.9760 H 0 0 0 0 0 0 -4.9062 2.9253 0.5095 H 0 0 0 0 0 0 -3.1906 3.2743 0.5980 H 0 0 0 0 0 0 -5.6995 0.4801 -0.1084 H 0 0 0 0 0 0 1.0907 -2.4402 -0.8136 H 0 0 0 0 0 0 3.3689 -3.2926 -0.2953 H 0 0 0 0 0 0 3.7768 -4.5577 1.8100 H 0 0 0 0 0 0 1.9031 -4.9699 3.3963 H 0 0 0 0 0 0 -0.3761 -4.1216 2.8786 H 0 0 0 0 0 0 -1.4986 1.9881 -1.8162 H 0 0 0 0 0 0 0.4721 3.4388 -1.8919 H 0 0 0 0 0 0 1.1860 2.6674 2.3123 H 0 0 0 0 0 0 -0.7968 1.2071 2.3667 H 0 0 0 0 0 0 2.7616 3.8410 1.0313 H 0 0 0 0 0 0 4.6562 4.9215 -0.2772 H 0 0 0 0 0 0 4.0765 6.4148 -1.0186 H 0 0 0 0 0 0 3.8168 6.1380 0.7054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 15 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04465402 > 16.1918 > 8.29551e-05 > 1 > ZINC04465402-2648 $$$$ ZINC04467531 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.8597 0.0202 -0.0701 C 0 0 0 0 0 0 -2.6177 -0.7488 -0.0451 N 0 0 0 0 0 0 -1.9734 -0.8086 1.2648 C 0 0 0 0 0 0 -2.1110 -1.3692 -1.1429 C 0 0 0 0 0 0 -0.7747 -1.8344 -1.1641 C 0 0 0 0 0 0 -0.2494 -2.4764 -2.3017 C 0 0 0 0 0 0 -1.0524 -2.6825 -3.4422 C 0 0 0 0 0 0 -2.3783 -2.2095 -3.4363 C 0 0 0 0 0 0 -2.9029 -1.5652 -2.2993 C 0 0 0 0 0 0 -0.5162 -3.3210 -4.6559 C 0 0 0 0 0 0 0.0707 -4.5414 -4.8196 C 0 0 0 0 0 0 0.6272 -4.8747 -6.1350 C 0 0 0 0 0 0 0.6711 -4.0489 -7.1284 N 0 0 0 0 0 0 1.1577 -6.1745 -6.2077 N 0 0 0 0 0 0 1.6245 -6.8036 -7.3787 C 0 0 0 0 0 0 2.3021 -7.9354 -7.1654 C 0 0 0 0 0 0 2.3607 -8.4208 -5.4974 S 0 0 0 0 0 0 1.3526 -6.9695 -5.0767 C 0 0 0 0 0 0 0.8807 -6.6985 -3.9024 N 0 0 0 0 0 0 0.1140 -5.5455 -3.7184 C 0 0 0 0 0 0 -0.4936 -5.4083 -2.6587 O 0 0 0 0 0 0 1.4545 -6.3176 -8.7633 C 0 0 0 0 0 0 0.1664 -6.2469 -9.3359 C 0 0 0 0 0 0 0.0102 -5.8159 -10.6680 C 0 0 0 0 0 0 1.1401 -5.4610 -11.4311 C 0 0 0 0 0 0 2.4270 -5.5364 -10.8628 C 0 0 0 0 0 0 2.5857 -5.9671 -9.5308 C 0 0 0 0 0 0 -3.9077 0.6504 -0.9592 H 0 0 0 0 0 0 -4.7216 -0.6482 -0.0738 H 0 0 0 0 0 0 -3.9494 0.6808 0.7931 H 0 0 0 0 0 0 -2.6555 -0.5333 2.0701 H 0 0 0 0 0 0 -1.6218 -1.8192 1.4777 H 0 0 0 0 0 0 -1.1190 -0.1317 1.3009 H 0 0 0 0 0 0 -0.1254 -1.6983 -0.3134 H 0 0 0 0 0 0 0.7758 -2.8160 -2.2917 H 0 0 0 0 0 0 -3.0069 -2.3473 -4.3036 H 0 0 0 0 0 0 -3.9295 -1.2352 -2.3310 H 0 0 0 0 0 0 -0.5506 -2.6392 -5.4901 H 0 0 0 0 0 0 0.2634 -3.1598 -6.8851 H 0 0 0 0 0 0 2.7467 -8.5561 -7.9292 H 0 0 0 0 0 0 -0.7011 -6.5136 -8.7506 H 0 0 0 0 0 0 -0.9768 -5.7540 -11.1025 H 0 0 0 0 0 0 1.0190 -5.1272 -12.4515 H 0 0 0 0 0 0 3.2924 -5.2604 -11.4475 H 0 0 0 0 0 0 3.5736 -6.0192 -9.0972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04467531 > 54.0653 > 9.7198e-05 > 1 > ZINC04467531-2649 $$$$ ZINC04467558 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 3.5821 -0.0135 1.8909 C 0 0 0 0 0 0 2.5882 0.2029 0.9004 O 0 0 0 0 0 0 2.7697 -0.3717 -0.3384 C 0 0 0 0 0 0 3.8663 -1.2005 -0.6820 C 0 0 0 0 0 0 3.9694 -1.7463 -1.9766 C 0 0 0 0 0 0 2.9920 -1.4672 -2.9521 C 0 0 0 0 0 0 1.8907 -0.6560 -2.6066 C 0 0 0 0 0 0 1.7871 -0.1105 -1.3129 C 0 0 0 0 0 0 3.1047 -2.0792 -4.2864 C 0 0 0 0 0 0 3.1298 -1.4954 -5.5189 C 0 0 0 0 0 0 3.1293 -2.3642 -6.7004 C 0 0 0 0 0 0 3.0219 -3.6513 -6.6473 N 0 0 0 0 0 0 3.2114 -1.6612 -7.9150 N 0 0 0 0 0 0 3.3688 -2.2431 -9.1885 C 0 0 0 0 0 0 3.1810 -1.4003 -10.2083 C 0 0 0 0 0 0 2.8860 0.2424 -9.7230 S 0 0 0 0 0 0 3.0642 -0.2749 -7.9909 C 0 0 0 0 0 0 3.0540 0.5165 -6.9668 N 0 0 0 0 0 0 3.2046 -0.0157 -5.6842 C 0 0 0 0 0 0 3.3947 0.7570 -4.7473 O 0 0 0 0 0 0 3.6851 -3.6574 -9.4740 C 0 0 0 0 0 0 4.9355 -4.1934 -9.0981 C 0 0 0 0 0 0 5.2480 -5.5330 -9.4022 C 0 0 0 0 0 0 4.3151 -6.3364 -10.0869 C 0 0 0 0 0 0 3.0687 -5.8013 -10.4677 C 0 0 0 0 0 0 2.7539 -4.4620 -10.1646 C 0 0 0 0 0 0 3.6709 -1.0714 2.1416 H 0 0 0 0 0 0 4.5534 0.3660 1.5708 H 0 0 0 0 0 0 3.3044 0.5182 2.8009 H 0 0 0 0 0 0 4.6424 -1.4343 0.0300 H 0 0 0 0 0 0 4.8118 -2.3770 -2.2204 H 0 0 0 0 0 0 1.1229 -0.4425 -3.3358 H 0 0 0 0 0 0 0.9445 0.5173 -1.0633 H 0 0 0 0 0 0 3.0806 -3.1545 -4.2148 H 0 0 0 0 0 0 2.9526 -3.9748 -5.6952 H 0 0 0 0 0 0 3.2466 -1.6554 -11.2556 H 0 0 0 0 0 0 5.6497 -3.5802 -8.5686 H 0 0 0 0 0 0 6.2020 -5.9446 -9.1065 H 0 0 0 0 0 0 4.5542 -7.3647 -10.3166 H 0 0 0 0 0 0 2.3524 -6.4193 -10.9892 H 0 0 0 0 0 0 1.7955 -4.0566 -10.4542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC04467558 > 55.8084 > 0.000137471 > 1 > ZINC04467558-2650 $$$$ ZINC04467637 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.9733 0.2494 -2.4653 C 0 0 0 0 0 0 0.3953 -0.5430 -1.3363 C 0 0 0 0 0 0 0.1825 -1.8885 -1.2271 C 0 0 0 0 0 0 -0.4129 -2.1231 0.0429 C 0 0 0 0 0 0 -0.5330 -0.9285 0.6987 C 0 0 0 0 0 0 -0.0427 0.0520 -0.1576 N 0 0 0 0 0 0 0.0038 1.4343 0.1241 C 0 0 0 0 0 0 -1.1723 2.2012 0.1131 C 0 0 0 0 0 0 -1.0730 3.5715 0.4002 C 0 0 0 0 0 0 0.0942 4.1804 0.6866 N 0 0 0 0 0 0 1.2166 3.4355 0.6964 C 0 0 0 0 0 0 1.2256 2.0591 0.4212 C 0 0 0 0 0 0 -1.0620 -0.5996 2.0620 C 0 0 0 0 0 0 -0.8075 -3.4205 0.6195 C 0 0 0 0 0 0 -0.3986 -4.6583 0.2679 C 0 0 0 0 0 0 -0.9110 -5.8556 0.9163 C 0 0 0 0 0 0 -1.7515 -5.8952 1.8114 O 0 0 0 0 0 0 -0.3581 -6.9642 0.4281 N 0 0 0 0 0 0 0.5870 -6.8707 -0.5719 C 0 0 0 0 0 0 1.1732 -7.8976 -1.1029 N 0 0 0 0 0 0 0.8398 -9.1753 -0.6495 C 0 0 0 0 0 0 1.5676 -9.7664 0.4059 C 0 0 0 0 0 0 1.2350 -11.0582 0.8585 C 0 0 0 0 0 0 0.1811 -11.7678 0.2533 C 0 0 0 0 0 0 -0.5393 -11.1875 -0.8072 C 0 0 0 0 0 0 -0.2086 -9.8959 -1.2617 C 0 0 0 0 0 0 -0.1381 -13.0081 0.6896 F 0 0 0 0 0 0 0.8042 -5.1239 -0.9413 S 0 0 0 0 0 0 1.9266 0.6953 -2.1811 H 0 0 0 0 0 0 1.1479 -0.3835 -3.3355 H 0 0 0 0 0 0 0.2986 1.0509 -2.7675 H 0 0 0 0 0 0 0.4166 -2.6089 -1.9955 H 0 0 0 0 0 0 -2.1253 1.7472 -0.1136 H 0 0 0 0 0 0 -1.9539 4.1964 0.4005 H 0 0 0 0 0 0 2.1350 3.9532 0.9309 H 0 0 0 0 0 0 2.1448 1.4932 0.4410 H 0 0 0 0 0 0 -2.0777 -0.2093 1.9981 H 0 0 0 0 0 0 -1.0810 -1.4800 2.7039 H 0 0 0 0 0 0 -0.4420 0.1467 2.5591 H 0 0 0 0 0 0 -1.5583 -3.3555 1.3951 H 0 0 0 0 0 0 -0.6306 -7.8616 0.7934 H 0 0 0 0 0 0 2.3849 -9.2330 0.8700 H 0 0 0 0 0 0 1.7894 -11.5111 1.6669 H 0 0 0 0 0 0 -1.3421 -11.7394 -1.2731 H 0 0 0 0 0 0 -0.7608 -9.4624 -2.0834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC04467637 > -53.1116 > 6.56007e-05 > 1 > ZINC04467637-2651 $$$$ ZINC04467718 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 8.8598 4.3785 -3.6993 C 0 0 0 0 0 0 8.2768 3.1481 -2.9954 C 0 0 0 0 0 0 6.4782 3.2988 -2.7788 S 0 0 0 0 0 0 6.0470 1.7637 -1.9770 C 0 0 0 0 0 0 4.7461 1.5872 -1.7554 N 0 0 0 0 0 0 4.4377 0.4318 -1.1341 C 0 0 0 0 0 0 5.4342 -0.5079 -0.7851 C 0 0 0 0 0 0 6.7364 -0.2338 -1.0547 N 0 0 0 0 0 0 7.0471 0.9258 -1.6566 N 0 0 0 0 0 0 5.1016 -1.7955 -0.1468 C 0 0 0 0 0 0 5.7723 -2.9841 -0.5176 C 0 0 0 0 0 0 5.4256 -4.2212 0.0586 C 0 0 0 0 0 0 4.3982 -4.2849 1.0171 C 0 0 0 0 0 0 3.7267 -3.1102 1.4024 C 0 0 0 0 0 0 4.0745 -1.8715 0.8281 C 0 0 0 0 0 0 3.4486 -0.7625 1.2650 N 0 0 0 0 0 0 2.6439 0.0594 0.3674 C 0 0 1 0 0 0 2.6741 1.0665 0.7771 H 0 0 0 0 0 0 3.1016 0.1780 -0.9485 O 0 0 0 0 0 0 1.2138 -0.4433 0.3379 C 0 0 0 0 0 0 0.0933 0.2092 0.7038 C 0 0 0 0 0 0 -0.1414 1.5233 1.2219 C 0 0 0 0 0 0 -1.2976 2.1636 1.5761 C 0 0 0 0 0 0 -0.9276 3.4624 2.0233 C 0 0 0 0 0 0 0.4313 3.5231 1.9103 C 0 0 0 0 0 0 0.9221 2.3504 1.4270 O 0 0 0 0 0 0 8.6725 5.2857 -3.1241 H 0 0 0 0 0 0 9.9382 4.2804 -3.8257 H 0 0 0 0 0 0 8.4188 4.5113 -4.6876 H 0 0 0 0 0 0 8.7445 3.0212 -2.0182 H 0 0 0 0 0 0 8.4913 2.2495 -3.5752 H 0 0 0 0 0 0 6.5560 -2.9482 -1.2609 H 0 0 0 0 0 0 5.9458 -5.1207 -0.2387 H 0 0 0 0 0 0 4.1280 -5.2320 1.4612 H 0 0 0 0 0 0 2.9457 -3.1614 2.1475 H 0 0 0 0 0 0 4.0572 -0.2077 1.8525 H 0 0 0 0 0 0 1.1051 -1.4525 -0.0318 H 0 0 0 0 0 0 -0.8162 -0.3610 0.5880 H 0 0 0 0 0 0 -2.2925 1.7471 1.5175 H 0 0 0 0 0 0 -1.5728 4.2522 2.3796 H 0 0 0 0 0 0 1.1707 4.2836 2.1167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC04467718 > 17_S_19_16_20_18 > 23.7746 > 0.000120758 > 1 > 17_S_19_16_20_18 > 17_S_19_16_20_18 > ZINC04467718-2652 $$$$ ZINC04467812 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.8655 3.5827 2.7303 C 0 0 0 0 0 0 -3.7076 2.5772 3.0142 C 0 0 0 0 0 0 -3.5269 1.1493 2.5454 C 0 0 0 0 0 0 -3.2046 0.0254 3.9346 S 0 0 0 0 0 0 -3.0549 -1.5592 3.1295 C 0 0 0 0 0 0 -2.8516 -2.5910 3.9461 N 0 0 0 0 0 0 -2.7246 -3.7791 3.3232 C 0 0 0 0 0 0 -2.8324 -3.8919 1.9184 C 0 0 0 0 0 0 -3.0419 -2.7774 1.1717 N 0 0 0 0 0 0 -3.1496 -1.5900 1.7896 N 0 0 0 0 0 0 -2.7408 -5.1943 1.2320 C 0 0 0 0 0 0 -3.5890 -5.5022 0.1431 C 0 0 0 0 0 0 -3.5335 -6.7614 -0.4848 C 0 0 0 0 0 0 -2.6245 -7.7329 -0.0285 C 0 0 0 0 0 0 -1.7683 -7.4392 1.0485 C 0 0 0 0 0 0 -1.8215 -6.1788 1.6760 C 0 0 0 0 0 0 -0.9467 -5.9160 2.6649 N 0 0 0 0 0 0 -1.3986 -5.6144 4.0189 C 0 0 1 0 0 0 -0.6251 -4.9895 4.4596 H 0 0 0 0 0 0 -2.5824 -4.8789 4.1322 O 0 0 0 0 0 0 -1.5465 -6.8939 4.8188 C 0 0 0 0 0 0 -0.8933 -7.2560 5.9401 C 0 0 0 0 0 0 0.1118 -6.6118 6.7309 C 0 0 0 0 0 0 0.7544 -7.0043 7.8733 C 0 0 0 0 0 0 1.6539 -5.9578 8.2190 C 0 0 0 0 0 0 1.4964 -4.9985 7.2610 C 0 0 0 0 0 0 0.5642 -5.3844 6.3489 O 0 0 0 0 0 0 -3.0483 4.5814 3.0992 H 0 0 0 0 0 0 -1.9823 3.4243 2.1285 H 0 0 0 0 0 0 -4.5788 2.7708 3.6240 H 0 0 0 0 0 0 -4.4270 0.8302 2.0186 H 0 0 0 0 0 0 -2.6977 1.0900 1.8389 H 0 0 0 0 0 0 -4.2987 -4.7669 -0.2086 H 0 0 0 0 0 0 -4.1915 -6.9817 -1.3133 H 0 0 0 0 0 0 -2.5789 -8.7007 -0.5065 H 0 0 0 0 0 0 -1.0633 -8.1841 1.3888 H 0 0 0 0 0 0 -0.2220 -5.2833 2.3517 H 0 0 0 0 0 0 -2.2772 -7.5837 4.4225 H 0 0 0 0 0 0 -1.1747 -8.2221 6.3314 H 0 0 0 0 0 0 0.5939 -7.9339 8.3995 H 0 0 0 0 0 0 2.3279 -5.9112 9.0620 H 0 0 0 0 0 0 1.9422 -4.0300 7.0848 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC04467812 > 18_S_20_17_21_19 > 20.9466 > 0.000101541 > 1 > 18_S_20_17_21_19 > 18_S_20_17_21_19 > ZINC04467812-2653 $$$$ ZINC04468120 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.0843 -0.2338 -1.3392 C 0 0 0 0 0 0 -0.9958 0.3497 -0.6520 C 0 0 0 0 0 0 -0.7825 1.4931 0.1405 C 0 0 0 0 0 0 0.5045 2.0539 0.2520 C 0 0 0 0 0 0 1.6028 1.4679 -0.4312 C 0 0 0 0 0 0 1.3730 0.3241 -1.2301 C 0 0 0 0 0 0 2.8561 1.9778 -0.3440 N 0 0 0 0 0 0 3.7301 2.1317 -1.5088 C 0 0 0 0 0 0 4.2841 3.5678 -1.6052 C 0 0 0 0 0 0 4.9339 3.9683 -0.3562 N 0 0 0 0 0 0 3.9915 3.8873 0.7597 C 0 0 0 0 0 0 3.4454 2.4556 0.9106 C 0 0 0 0 0 0 6.2939 3.7446 -0.1372 C 0 0 0 0 0 0 6.8062 3.2422 0.9262 N 0 0 0 0 0 0 8.1833 3.1638 0.8010 C 0 0 0 0 0 0 8.8774 2.6434 1.6712 O 0 0 0 0 0 0 8.7096 3.7326 -0.4518 C 0 0 0 0 0 0 10.0018 3.8377 -0.8363 C 0 0 0 0 0 0 11.2401 3.5540 -0.0902 C 0 0 0 0 0 0 12.2656 2.8251 -0.7286 C 0 0 0 0 0 0 13.4706 2.5460 -0.0548 C 0 0 0 0 0 0 13.6610 2.9981 1.2644 C 0 0 0 0 0 0 12.6475 3.7309 1.9081 C 0 0 0 0 0 0 11.4444 4.0133 1.2305 C 0 0 0 0 0 0 12.8402 4.1642 3.1865 O 0 0 0 0 0 0 7.3697 4.2350 -1.4672 S 0 0 0 0 0 0 0.6601 3.1758 0.9980 F 0 0 0 0 0 0 -0.0725 -1.1128 -1.9477 H 0 0 0 0 0 0 -1.9857 -0.0759 -0.7334 H 0 0 0 0 0 0 -1.6074 1.9523 0.6641 H 0 0 0 0 0 0 2.1924 -0.1466 -1.7521 H 0 0 0 0 0 0 4.5510 1.4173 -1.4289 H 0 0 0 0 0 0 3.1948 1.8949 -2.4293 H 0 0 0 0 0 0 3.4648 4.2602 -1.8026 H 0 0 0 0 0 0 4.9520 3.6471 -2.4620 H 0 0 0 0 0 0 3.1677 4.5794 0.5816 H 0 0 0 0 0 0 4.4631 4.2097 1.6893 H 0 0 0 0 0 0 2.7377 2.4062 1.7380 H 0 0 0 0 0 0 4.2606 1.7834 1.1832 H 0 0 0 0 0 0 10.1742 4.2689 -1.8116 H 0 0 0 0 0 0 12.1292 2.4710 -1.7404 H 0 0 0 0 0 0 14.2494 1.9834 -0.5481 H 0 0 0 0 0 0 14.5836 2.7827 1.7838 H 0 0 0 0 0 0 10.6719 4.5875 1.7197 H 0 0 0 0 0 0 12.0723 4.5614 3.5671 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 26 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC04468120 > 41.5304 > 4.84734e-05 > 1 > ZINC04468120-2654 $$$$ ZINC04468235 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.1016 1.3115 2.0444 C 0 0 0 0 0 0 -0.4353 1.6711 0.9368 C 0 0 0 0 0 0 -0.0919 0.7267 -0.1992 C 0 0 0 0 0 0 -0.6166 1.2157 -1.4729 N 0 0 0 0 0 0 -0.0017 2.2161 -2.2514 C 0 0 0 0 0 0 1.1956 2.9108 -1.9937 C 0 0 0 0 0 0 1.6135 3.8791 -2.9318 C 0 0 0 0 0 0 0.8455 4.1352 -4.0923 C 0 0 0 0 0 0 -0.3543 3.4292 -4.3351 C 0 0 0 0 0 0 -0.7657 2.4632 -3.3900 C 0 0 0 0 0 0 -1.9276 1.5673 -3.3207 C 0 0 0 0 0 0 -2.9305 1.4027 -4.1180 N 0 0 0 0 0 0 -3.0343 2.1500 -5.2510 N 0 0 0 0 0 0 -4.0260 2.0688 -6.1681 C 0 0 0 0 0 0 -4.0157 3.1048 -7.4667 S 0 0 0 0 0 0 -4.9389 1.1138 -5.8445 N 0 0 0 0 0 0 -6.1244 0.7212 -6.5203 C 0 0 0 0 0 0 -7.2790 0.4860 -5.7446 C 0 0 0 0 0 0 -8.4707 0.0489 -6.3555 C 0 0 0 0 0 0 -8.5107 -0.1721 -7.7454 C 0 0 0 0 0 0 -7.3553 0.0368 -8.5224 C 0 0 0 0 0 0 -6.1634 0.4731 -7.9120 C 0 0 0 0 0 0 -1.7558 0.8011 -2.0625 C 0 0 0 0 0 0 -2.5311 -0.0611 -1.6443 O 0 0 0 0 0 0 -1.3162 2.0280 2.8240 H 0 0 0 0 0 0 -1.4456 0.2970 2.1888 H 0 0 0 0 0 0 -0.1083 2.6956 0.8278 H 0 0 0 0 0 0 -0.4842 -0.2701 0.0130 H 0 0 0 0 0 0 0.9910 0.6193 -0.2632 H 0 0 0 0 0 0 1.7825 2.7154 -1.1077 H 0 0 0 0 0 0 2.5287 4.4291 -2.7625 H 0 0 0 0 0 0 1.1816 4.8798 -4.8006 H 0 0 0 0 0 0 -0.9158 3.6470 -5.2297 H 0 0 0 0 0 0 -2.3147 2.8382 -5.4098 H 0 0 0 0 0 0 -4.7892 0.6933 -4.9380 H 0 0 0 0 0 0 -7.2610 0.6487 -4.6767 H 0 0 0 0 0 0 -9.3540 -0.1178 -5.7566 H 0 0 0 0 0 0 -9.4248 -0.5066 -8.2148 H 0 0 0 0 0 0 -7.3796 -0.1399 -9.5877 H 0 0 0 0 0 0 -5.2819 0.6129 -8.5205 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 23 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 M END > ZINC04468235 > 57.6585 > 4.73039e-05 > 1 > ZINC04468235-2655 $$$$ ZINC04468665 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.0216 -8.4492 -2.7806 C 0 0 0 0 0 0 2.0171 -7.9847 -1.7209 C 0 0 0 0 0 0 1.7058 -6.5060 -1.8448 C 0 0 0 0 0 0 0.6439 -6.0697 -2.6610 C 0 0 0 0 0 0 0.3579 -4.6957 -2.7780 C 0 0 0 0 0 0 1.1308 -3.7345 -2.0861 C 0 0 0 0 0 0 2.1939 -4.1833 -1.2692 C 0 0 0 0 0 0 2.4804 -5.5568 -1.1496 C 0 0 0 0 0 0 0.8567 -2.4112 -2.2000 N 0 0 0 0 0 0 -0.4912 -1.8902 -2.4259 C 0 0 0 0 0 0 -0.7722 -0.6750 -1.6760 N 0 0 0 0 0 0 0.2025 0.0904 -1.2977 C 0 0 0 0 0 0 1.5393 -0.1944 -1.5480 N 0 0 0 0 0 0 2.4668 0.6766 -1.1034 C 0 0 0 0 0 0 3.6655 0.5349 -1.3487 O 0 0 0 0 0 0 1.8704 1.7772 -0.3477 C 0 0 0 0 0 0 2.5037 2.8079 0.2571 C 0 0 0 0 0 0 3.9425 3.0731 0.4544 C 0 0 0 0 0 0 4.8359 2.0629 0.8756 C 0 0 0 0 0 0 6.2027 2.3431 1.0634 C 0 0 0 0 0 0 6.6906 3.6432 0.8390 C 0 0 0 0 0 0 5.8094 4.6615 0.4304 C 0 0 0 0 0 0 4.4408 4.3805 0.2416 C 0 0 0 0 0 0 3.5995 5.3836 -0.1497 O 0 0 0 0 0 0 0.1179 1.6317 -0.3834 S 0 0 0 0 0 0 1.8920 -1.3823 -2.3388 C 0 0 0 0 0 0 2.6367 -8.2816 -3.7869 H 0 0 0 0 0 0 3.9651 -7.9099 -2.6905 H 0 0 0 0 0 0 3.2341 -9.5134 -2.6773 H 0 0 0 0 0 0 2.4077 -8.1883 -0.7229 H 0 0 0 0 0 0 1.0922 -8.5563 -1.8084 H 0 0 0 0 0 0 0.0461 -6.7863 -3.2049 H 0 0 0 0 0 0 -0.4536 -4.3913 -3.4212 H 0 0 0 0 0 0 2.7911 -3.4815 -0.7072 H 0 0 0 0 0 0 3.2968 -5.8769 -0.5190 H 0 0 0 0 0 0 -1.2246 -2.6439 -2.1355 H 0 0 0 0 0 0 -0.6372 -1.7118 -3.4925 H 0 0 0 0 0 0 1.8710 3.5422 0.7338 H 0 0 0 0 0 0 4.4763 1.0611 1.0571 H 0 0 0 0 0 0 6.8748 1.5576 1.3777 H 0 0 0 0 0 0 7.7395 3.8589 0.9812 H 0 0 0 0 0 0 6.1960 5.6560 0.2654 H 0 0 0 0 0 0 4.0429 6.2001 -0.3156 H 0 0 0 0 0 0 2.8782 -1.7567 -2.0629 H 0 0 0 0 0 0 1.9645 -1.0922 -3.3881 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 12 25 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC04468665 > 0.366749 > 0.000104791 > 1 > ZINC04468665-2656 $$$$ ZINC04469529 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.1156 6.9644 -1.2454 C 0 0 0 0 0 0 -3.8146 5.6344 -0.5814 C 0 0 0 0 0 0 -2.6482 5.1838 -0.1092 C 0 0 0 0 0 0 -2.8753 3.8562 0.4625 C 0 0 0 0 0 0 -2.0555 3.1284 1.0251 O 0 0 0 0 0 0 -4.1862 3.5943 0.2520 N 0 0 0 0 0 0 -4.7872 4.6890 -0.3821 N 0 0 0 0 0 0 -6.1154 5.0041 0.1396 C 0 0 0 0 0 0 -4.8349 2.3313 0.3878 C 0 0 0 0 0 0 -4.6247 1.5273 1.5318 C 0 0 0 0 0 0 -5.2850 0.2903 1.6647 C 0 0 0 0 0 0 -6.1635 -0.1525 0.6576 C 0 0 0 0 0 0 -6.3806 0.6424 -0.4839 C 0 0 0 0 0 0 -5.7204 1.8794 -0.6176 C 0 0 0 0 0 0 -1.4522 5.9080 -0.1235 N 0 0 0 0 0 0 -0.3708 5.4281 -0.6024 C 0 0 0 0 0 0 -0.1769 4.1789 -1.3959 C 0 0 0 0 0 0 0.7351 3.1687 -0.9671 C 0 0 0 0 0 0 1.4609 3.2701 0.2496 C 0 0 0 0 0 0 2.3492 2.2538 0.6499 C 0 0 0 0 0 0 2.5290 1.1165 -0.1547 C 0 0 0 0 0 0 1.8168 0.9935 -1.3597 C 0 0 0 0 0 0 0.9236 2.0068 -1.7654 C 0 0 0 0 0 0 0.2174 1.8497 -2.9723 C 0 0 0 0 0 0 -0.6807 2.8410 -3.3948 C 0 0 0 0 0 0 -0.8807 3.9956 -2.6192 C 0 0 0 0 0 0 -1.7639 4.9247 -3.0971 O 0 0 0 0 0 0 3.7316 -0.2542 0.3866 Br 0 0 0 0 0 0 -3.4176 7.1476 -2.0620 H 0 0 0 0 0 0 -5.1248 6.9920 -1.6561 H 0 0 0 0 0 0 -4.0109 7.7740 -0.5228 H 0 0 0 0 0 0 -6.2759 6.0810 0.1930 H 0 0 0 0 0 0 -6.8838 4.5846 -0.5099 H 0 0 0 0 0 0 -6.2632 4.6042 1.1440 H 0 0 0 0 0 0 -3.9528 1.8543 2.3128 H 0 0 0 0 0 0 -5.1139 -0.3193 2.5402 H 0 0 0 0 0 0 -6.6674 -1.1031 0.7594 H 0 0 0 0 0 0 -7.0505 0.3017 -1.2600 H 0 0 0 0 0 0 -5.8868 2.4762 -1.5027 H 0 0 0 0 0 0 0.5490 5.9960 -0.4403 H 0 0 0 0 0 0 1.3424 4.1153 0.9108 H 0 0 0 0 0 0 2.8900 2.3422 1.5806 H 0 0 0 0 0 0 1.9593 0.1119 -1.9671 H 0 0 0 0 0 0 0.3569 0.9676 -3.5803 H 0 0 0 0 0 0 -1.2213 2.7163 -4.3219 H 0 0 0 0 0 0 -1.9913 5.5797 -2.4486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 M END > ZINC04469529 > 69.898 > 8.2514e-05 > 1 > ZINC04469529-2657 $$$$ ZINC04469703 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.0488 10.8295 -2.9858 C 0 0 0 0 0 0 -3.8711 9.8236 -2.2320 C 0 0 0 0 0 0 -3.9045 9.5820 -0.8261 C 0 0 0 0 0 0 -4.8390 8.5874 -0.7385 C 0 0 0 0 0 0 -5.2800 8.2229 -1.9956 N 0 0 0 0 0 0 -4.6785 9.0177 -2.9132 N 0 0 0 0 0 0 -6.2087 7.2322 -2.4048 C 0 0 0 0 0 0 -6.2458 5.9648 -1.7798 C 0 0 0 0 0 0 -7.1647 4.9863 -2.2069 C 0 0 0 0 0 0 -8.0497 5.2644 -3.2660 C 0 0 0 0 0 0 -8.0118 6.5202 -3.9015 C 0 0 0 0 0 0 -7.0924 7.4985 -3.4747 C 0 0 0 0 0 0 -5.4552 7.8657 0.7038 Cl 0 0 0 0 0 0 -3.1408 10.2705 0.2299 C 0 0 0 0 0 0 -2.4278 9.6878 1.1316 N 0 0 0 0 0 0 -2.2877 8.3406 1.0736 N 0 0 0 0 0 0 -1.6874 7.5667 1.9863 C 0 0 0 0 0 0 -1.1032 8.0053 2.9766 O 0 0 0 0 0 0 -1.7841 6.0560 1.7265 C 0 0 2 0 0 0 -2.5208 5.6491 2.4209 H 0 0 0 0 0 0 -0.4343 5.3401 1.9240 C 0 0 0 0 0 0 -0.6057 3.9380 1.7325 O 0 0 0 0 0 0 -1.3282 3.5979 0.6123 C 0 0 0 0 0 0 -1.2663 2.2735 0.1380 C 0 0 0 0 0 0 -1.9769 1.8995 -1.0193 C 0 0 0 0 0 0 -2.7527 2.8519 -1.7081 C 0 0 0 0 0 0 -2.8284 4.1751 -1.2321 C 0 0 0 0 0 0 -2.1340 4.5498 -0.0654 C 0 0 0 0 0 0 -2.2453 5.8436 0.3856 O 0 0 0 0 0 0 -2.0014 10.7824 -2.6877 H 0 0 0 0 0 0 -3.0912 10.6573 -4.0620 H 0 0 0 0 0 0 -3.4048 11.8426 -2.7996 H 0 0 0 0 0 0 -5.5671 5.7265 -0.9747 H 0 0 0 0 0 0 -7.1883 4.0205 -1.7228 H 0 0 0 0 0 0 -8.7543 4.5134 -3.5941 H 0 0 0 0 0 0 -8.6854 6.7338 -4.7188 H 0 0 0 0 0 0 -7.0639 8.4584 -3.9706 H 0 0 0 0 0 0 -3.1720 11.3605 0.2309 H 0 0 0 0 0 0 -2.7173 7.8726 0.2891 H 0 0 0 0 0 0 -0.0496 5.5062 2.9310 H 0 0 0 0 0 0 0.3149 5.7182 1.2266 H 0 0 0 0 0 0 -0.6622 1.5465 0.6606 H 0 0 0 0 0 0 -1.9198 0.8831 -1.3817 H 0 0 0 0 0 0 -3.2911 2.5680 -2.6010 H 0 0 0 0 0 0 -3.4240 4.9024 -1.7633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 M END > ZINC04469703 > 19_S_29_17_21_20 > 34.2165 > 8.73721e-05 > 1 > 19_S_29_17_21_20 > 19_S_29_17_21_20 > ZINC04469703-2658 $$$$ ZINC04469707 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.8763 -5.9455 2.4072 C 0 0 0 0 0 0 3.2027 -5.5259 1.1318 C 0 0 0 0 0 0 3.6761 -4.6196 0.1362 C 0 0 0 0 0 0 2.6622 -4.6592 -0.7789 C 0 0 0 0 0 0 1.6456 -5.4848 -0.3417 N 0 0 0 0 0 0 2.0063 -6.0275 0.8455 N 0 0 0 0 0 0 0.4054 -5.8239 -0.9374 C 0 0 0 0 0 0 -0.3912 -4.8415 -1.5680 C 0 0 0 0 0 0 -1.6248 -5.1931 -2.1505 C 0 0 0 0 0 0 -2.0741 -6.5266 -2.1004 C 0 0 0 0 0 0 -1.2920 -7.5082 -1.4622 C 0 0 0 0 0 0 -0.0584 -7.1570 -0.8797 C 0 0 0 0 0 0 2.6122 -3.8584 -2.3062 Cl 0 0 0 0 0 0 4.9560 -3.8948 0.1099 C 0 0 0 0 0 0 5.0969 -2.6225 -0.0315 N 0 0 0 0 0 0 3.9991 -1.8260 -0.0960 N 0 0 0 0 0 0 4.0356 -0.4883 -0.1809 C 0 0 0 0 0 0 5.0712 0.1747 -0.1589 O 0 0 0 0 0 0 2.6914 0.1788 -0.2134 C 0 0 0 0 0 0 1.6131 -0.3809 -0.9383 C 0 0 0 0 0 0 0.3597 0.2613 -0.9582 C 0 0 0 0 0 0 0.1705 1.4704 -0.2637 C 0 0 0 0 0 0 1.2589 2.0590 0.4314 C 0 0 0 0 0 0 2.5063 1.4074 0.4565 C 0 0 0 0 0 0 1.1199 3.2572 1.0936 O 0 0 0 0 0 0 -0.0316 4.0043 0.7186 C 0 0 0 0 0 0 -1.2569 3.0773 0.6948 C 0 0 0 0 0 0 -1.0703 2.0650 -0.2886 O 0 0 0 0 0 0 4.2661 -5.0830 2.9480 H 0 0 0 0 0 0 3.1861 -6.4648 3.0733 H 0 0 0 0 0 0 4.7093 -6.6186 2.2054 H 0 0 0 0 0 0 -0.0697 -3.8115 -1.6019 H 0 0 0 0 0 0 -2.2293 -4.4382 -2.6325 H 0 0 0 0 0 0 -3.0214 -6.7956 -2.5458 H 0 0 0 0 0 0 -1.6384 -8.5306 -1.4159 H 0 0 0 0 0 0 0.5357 -7.9128 -0.3860 H 0 0 0 0 0 0 5.8589 -4.4917 0.2425 H 0 0 0 0 0 0 3.1057 -2.2861 -0.0469 H 0 0 0 0 0 0 1.7394 -1.2958 -1.4968 H 0 0 0 0 0 0 -0.4632 -0.1712 -1.5081 H 0 0 0 0 0 0 3.3314 1.8583 0.9902 H 0 0 0 0 0 0 -0.1784 4.8110 1.4368 H 0 0 0 0 0 0 0.1266 4.4646 -0.2578 H 0 0 0 0 0 0 -1.4156 2.6195 1.6722 H 0 0 0 0 0 0 -2.1568 3.6428 0.4527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04469707 > 30.7938 > 5.70417e-05 > 1 > ZINC04469707-2659 $$$$ ZINC04470069 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 8.9538 4.9083 0.3235 C 0 0 0 0 0 0 7.5131 4.4717 0.1553 C 0 0 0 0 0 0 7.2100 3.1515 -0.2232 C 0 0 0 0 0 0 5.8679 2.7576 -0.3590 C 0 0 0 0 0 0 4.8245 3.6782 -0.1385 C 0 0 0 0 0 0 5.1121 5.0251 0.2029 C 0 0 0 0 0 0 6.4701 5.3918 0.3824 C 0 0 0 0 0 0 3.9415 5.9267 0.4407 C 0 0 0 0 0 0 3.8919 7.1987 0.5822 N 0 0 0 0 0 0 4.8971 8.0428 0.2671 C 0 0 0 0 0 0 5.1329 9.0163 1.1548 N 0 0 0 0 0 0 4.6574 9.1775 2.0261 H 0 0 0 0 0 0 6.1240 9.7211 0.5934 C 0 0 0 0 0 0 6.4990 9.2361 -0.5892 N 0 0 0 0 0 0 5.6746 8.1499 -0.8168 N 0 0 0 0 0 0 6.7212 10.9189 1.2470 C 0 0 0 0 0 0 2.6383 5.2558 0.5382 C 0 0 0 0 0 0 2.4708 3.9636 0.1865 C 0 0 0 0 0 0 3.5349 3.2062 -0.2482 O 0 0 0 0 0 0 1.1733 3.2601 0.2673 C 0 0 0 0 0 0 0.9749 2.0985 -0.5118 C 0 0 0 0 0 0 -0.2543 1.4116 -0.4678 C 0 0 0 0 0 0 -1.2952 1.8814 0.3545 C 0 0 0 0 0 0 -1.1065 3.0388 1.1326 C 0 0 0 0 0 0 0.1217 3.7285 1.0899 C 0 0 0 0 0 0 -2.7994 1.0402 0.4095 Cl 0 0 0 0 0 0 9.0858 5.9348 -0.0216 H 0 0 0 0 0 0 9.2445 4.8577 1.3728 H 0 0 0 0 0 0 9.6275 4.2730 -0.2522 H 0 0 0 0 0 0 7.9998 2.4351 -0.3980 H 0 0 0 0 0 0 5.6327 1.7386 -0.6287 H 0 0 0 0 0 0 6.7427 6.3838 0.7038 H 0 0 0 0 0 0 5.9625 11.6890 1.3848 H 0 0 0 0 0 0 7.1403 10.6499 2.2162 H 0 0 0 0 0 0 7.5190 11.3262 0.6250 H 0 0 0 0 0 0 1.8180 5.8735 0.8699 H 0 0 0 0 0 0 1.7630 1.7288 -1.1521 H 0 0 0 0 0 0 -0.4005 0.5242 -1.0660 H 0 0 0 0 0 0 -1.9067 3.3955 1.7644 H 0 0 0 0 0 0 0.2417 4.6064 1.7058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC04470069 > 0.599807 > 8.33441e-05 > 1 > ZINC04470069-2660 $$$$ ZINC04470165 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.1015 5.2859 -1.4038 C 0 0 0 0 0 0 0.0744 3.9692 -0.6584 C 0 0 0 0 0 0 1.1668 3.3583 -0.3525 N 0 0 0 0 0 0 1.0941 2.1374 0.3435 C 0 0 0 0 0 0 2.2213 1.5795 0.8478 C 0 0 0 0 0 0 3.6293 2.0449 0.7539 C 0 0 0 0 0 0 4.4467 2.0658 1.9203 C 0 0 0 0 0 0 3.9355 1.7119 3.1948 C 0 0 0 0 0 0 4.7592 1.7373 4.3366 C 0 0 0 0 0 0 6.1078 2.1186 4.2257 C 0 0 0 0 0 0 6.6318 2.4772 2.9709 C 0 0 0 0 0 0 5.8109 2.4541 1.8241 C 0 0 0 0 0 0 6.3593 2.8185 0.5805 C 0 0 0 0 0 0 5.5560 2.8065 -0.5703 C 0 0 0 0 0 0 4.2044 2.4313 -0.4856 C 0 0 0 0 0 0 3.4655 2.4436 -1.6291 O 0 0 0 0 0 0 -0.1893 1.4219 0.5542 C 0 0 0 0 0 0 -0.2739 0.3062 1.0717 O 0 0 0 0 0 0 -1.2922 2.1129 0.1274 N 0 0 0 0 0 0 -1.1773 3.4655 -0.3230 N 0 0 0 0 0 0 -2.2360 4.3273 0.2061 C 0 0 0 0 0 0 -2.5650 1.4842 -0.0290 C 0 0 0 0 0 0 -3.2152 0.8707 1.0668 C 0 0 0 0 0 0 -4.4866 0.2872 0.9036 C 0 0 0 0 0 0 -5.1216 0.3197 -0.3527 C 0 0 0 0 0 0 -4.4849 0.9366 -1.4465 C 0 0 0 0 0 0 -3.2130 1.5197 -1.2850 C 0 0 0 0 0 0 0.9940 5.3500 -2.0274 H 0 0 0 0 0 0 -0.7693 5.3877 -2.0518 H 0 0 0 0 0 0 0.1192 6.1188 -0.7011 H 0 0 0 0 0 0 2.1277 0.6274 1.3524 H 0 0 0 0 0 0 2.9043 1.4210 3.3242 H 0 0 0 0 0 0 4.3530 1.4642 5.2998 H 0 0 0 0 0 0 6.7397 2.1376 5.1018 H 0 0 0 0 0 0 7.6685 2.7707 2.8931 H 0 0 0 0 0 0 7.3957 3.1113 0.5014 H 0 0 0 0 0 0 5.9757 3.0892 -1.5245 H 0 0 0 0 0 0 2.5593 2.6144 -1.3832 H 0 0 0 0 0 0 -1.8838 5.3429 0.3892 H 0 0 0 0 0 0 -3.0637 4.3827 -0.5012 H 0 0 0 0 0 0 -2.6234 3.9511 1.1541 H 0 0 0 0 0 0 -2.7363 0.8388 2.0353 H 0 0 0 0 0 0 -4.9728 -0.1881 1.7433 H 0 0 0 0 0 0 -6.0960 -0.1310 -0.4774 H 0 0 0 0 0 0 -4.9714 0.9603 -2.4110 H 0 0 0 0 0 0 -2.7326 1.9893 -2.1312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04470165 > 45.727 > 0.000139111 > 1 > ZINC04470165-2661 $$$$ ZINC04470367 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.1794 0.1272 -3.9350 C 0 0 0 0 0 0 4.4540 0.3714 -2.6968 N 0 0 0 0 0 0 4.5168 -0.3661 -1.5194 C 0 0 0 0 0 0 3.7620 -0.1260 -0.4956 N 0 0 0 0 0 0 2.8142 0.8949 -0.5844 C 0 0 0 0 0 0 1.4999 0.5990 -1.0027 C 0 0 0 0 0 0 0.5398 1.6246 -1.1014 C 0 0 0 0 0 0 0.8877 2.9496 -0.7742 C 0 0 0 0 0 0 2.1950 3.2470 -0.3425 C 0 0 0 0 0 0 3.1553 2.2213 -0.2437 C 0 0 0 0 0 0 5.7786 -1.6868 -1.5847 S 0 0 0 0 0 0 5.3893 -2.6558 -0.0940 C 0 0 2 0 0 0 5.0968 -1.9944 0.7213 H 0 0 0 0 0 0 6.5636 -3.5253 0.3613 C 0 0 0 0 0 0 5.9573 -4.9167 0.4199 C 0 0 0 0 0 0 6.6129 -5.8839 0.8065 O 0 0 0 0 0 0 4.6777 -4.9187 0.0110 N 0 0 0 0 0 0 4.2805 -3.6784 -0.3227 C 0 0 0 0 0 0 3.1834 -3.3657 -0.7868 O 0 0 0 0 0 0 3.8486 -6.0858 -0.0628 C 0 0 0 0 0 0 2.5262 -6.0643 0.4448 C 0 0 0 0 0 0 1.7116 -7.2104 0.3717 C 0 0 0 0 0 0 2.2070 -8.3932 -0.2075 C 0 0 0 0 0 0 3.5190 -8.4281 -0.7148 C 0 0 0 0 0 0 4.3347 -7.2826 -0.6444 C 0 0 0 0 0 0 4.8765 0.8470 -4.6958 H 0 0 0 0 0 0 6.2549 0.2287 -3.7836 H 0 0 0 0 0 0 4.9715 -0.8735 -4.3167 H 0 0 0 0 0 0 3.7595 1.1056 -2.7427 H 0 0 0 0 0 0 1.2291 -0.4191 -1.2474 H 0 0 0 0 0 0 -0.4651 1.3914 -1.4222 H 0 0 0 0 0 0 0.1493 3.7353 -0.8451 H 0 0 0 0 0 0 2.4602 4.2609 -0.0804 H 0 0 0 0 0 0 4.1550 2.4528 0.0950 H 0 0 0 0 0 0 7.3961 -3.5181 -0.3423 H 0 0 0 0 0 0 6.9326 -3.2331 1.3444 H 0 0 0 0 0 0 2.1219 -5.1670 0.8919 H 0 0 0 0 0 0 0.7040 -7.1799 0.7600 H 0 0 0 0 0 0 1.5815 -9.2723 -0.2625 H 0 0 0 0 0 0 3.9024 -9.3355 -1.1582 H 0 0 0 0 0 0 5.3394 -7.3354 -1.0393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC04470367 > 12_R_11_18_14_13 > 16.8697 > 7.45016e-05 > 1 > 12_R_11_18_14_13 > 12_R_11_18_14_13 > ZINC04470367-2662 $$$$ ZINC04470429 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.6424 -6.6383 -0.8888 C 0 0 0 0 0 0 -1.1721 -6.2538 -0.7810 C 0 0 0 0 0 0 -0.3298 -7.1468 -0.7449 O 0 0 0 0 0 0 -0.9297 -4.9330 -0.7339 N 0 0 0 0 0 0 0.2407 -4.2679 -0.6469 C 0 0 0 0 0 0 1.3296 -4.8456 -0.6051 O 0 0 0 0 0 0 0.1189 -2.7900 -0.5962 C 0 0 0 0 0 0 1.2659 -2.1102 -0.3731 C 0 0 0 0 0 0 1.3386 -0.6521 -0.2861 C 0 0 0 0 0 0 2.5324 0.0848 -0.0453 C 0 0 0 0 0 0 3.7927 -0.5399 0.1314 C 0 0 0 0 0 0 4.9504 0.2261 0.3681 C 0 0 0 0 0 0 4.8703 1.6280 0.4326 C 0 0 0 0 0 0 3.6290 2.2653 0.2598 C 0 0 0 0 0 0 2.4661 1.5035 0.0222 C 0 0 0 0 0 0 1.2353 2.1660 -0.1472 C 0 0 0 0 0 0 0.0652 1.4265 -0.3855 C 0 0 0 0 0 0 0.1142 0.0224 -0.4561 C 0 0 0 0 0 0 -1.0626 -0.6474 -0.6964 O 0 0 0 0 0 0 -1.1785 -2.0264 -0.7789 C 0 0 0 0 0 0 -2.3141 -2.5709 -1.0080 N 0 0 0 0 0 0 -3.4570 -1.7726 -1.1094 C 0 0 0 0 0 0 -4.1430 -1.7148 -2.3407 C 0 0 0 0 0 0 -5.3067 -0.9316 -2.4694 C 0 0 0 0 0 0 -5.7971 -0.2106 -1.3649 C 0 0 0 0 0 0 -5.1286 -0.2753 -0.1289 C 0 0 0 0 0 0 -3.9661 -1.0568 0.0031 C 0 0 0 0 0 0 -3.3387 -1.1244 1.2025 F 0 0 0 0 0 0 -6.9149 0.5413 -1.4918 F 0 0 0 0 0 0 -3.0865 -6.2136 -1.7890 H 0 0 0 0 0 0 -2.7475 -7.7227 -0.9384 H 0 0 0 0 0 0 -3.1965 -6.2842 -0.0195 H 0 0 0 0 0 0 -1.7445 -4.3323 -0.7808 H 0 0 0 0 0 0 2.1861 -2.6564 -0.2436 H 0 0 0 0 0 0 3.9115 -1.6104 0.0915 H 0 0 0 0 0 0 5.9034 -0.2659 0.5007 H 0 0 0 0 0 0 5.7597 2.2138 0.6147 H 0 0 0 0 0 0 3.5753 3.3431 0.3110 H 0 0 0 0 0 0 1.1824 3.2439 -0.0952 H 0 0 0 0 0 0 -0.8771 1.9387 -0.5148 H 0 0 0 0 0 0 -3.7762 -2.2664 -3.1941 H 0 0 0 0 0 0 -5.8278 -0.8822 -3.4144 H 0 0 0 0 0 0 -5.5098 0.2713 0.7200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 20 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 M END > ZINC04470429 > 16.6244 > 6.39441e-05 > 1 > ZINC04470429-2663 $$$$ ZINC04470454 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.9264 6.0428 -0.7488 C 0 0 0 0 0 0 -1.6301 4.9784 -1.8160 C 0 0 0 0 0 0 -0.9274 3.7274 -1.2571 C 0 0 2 0 0 0 -0.0414 4.0909 -0.7426 H 0 0 0 0 0 0 -0.5561 2.7723 -2.4047 C 0 0 0 0 0 0 -1.8335 3.0613 -0.3474 N 0 0 0 0 0 0 -1.5069 2.3338 0.6536 C 0 0 0 0 0 0 -0.2191 1.8388 1.2493 C 0 0 0 0 0 0 -0.1722 1.1537 2.4120 C 0 0 0 0 0 0 1.1288 0.8675 2.6993 N 0 0 0 0 0 0 1.5046 0.7719 3.6346 H 0 0 0 0 0 0 1.9334 1.4094 1.7340 N 0 0 0 0 0 0 1.1701 1.9942 0.7852 C 0 0 0 0 0 0 1.6137 2.5093 -0.2379 O 0 0 0 0 0 0 3.3479 1.3449 1.8648 C 0 0 0 0 0 0 3.8591 0.8489 3.0046 N 0 0 0 0 0 0 5.2488 0.8682 2.9359 C 0 0 0 0 0 0 6.1433 0.4273 3.9344 C 0 0 0 0 0 0 7.5386 0.4983 3.7508 C 0 0 0 0 0 0 8.0661 1.0174 2.5532 C 0 0 0 0 0 0 7.1995 1.4655 1.5385 C 0 0 0 0 0 0 5.8077 1.3900 1.7317 C 0 0 0 0 0 0 4.5148 1.8748 0.6396 S 0 0 0 0 0 0 -1.2318 0.8435 3.3862 C 0 0 0 0 0 0 -2.0738 1.8572 3.8921 C 0 0 0 0 0 0 -3.0721 1.5385 4.8332 C 0 0 0 0 0 0 -3.2264 0.2099 5.2752 C 0 0 0 0 0 0 -2.3801 -0.8007 4.7786 C 0 0 0 0 0 0 -1.3812 -0.4840 3.8371 C 0 0 0 0 0 0 -1.0127 6.3637 -0.2486 H 0 0 0 0 0 0 -2.3903 6.9219 -1.1956 H 0 0 0 0 0 0 -2.6079 5.6604 0.0115 H 0 0 0 0 0 0 -1.0017 5.4273 -2.5862 H 0 0 0 0 0 0 -2.5591 4.6934 -2.3120 H 0 0 0 0 0 0 0.1629 3.2369 -3.0794 H 0 0 0 0 0 0 -0.1086 1.8481 -2.0413 H 0 0 0 0 0 0 -1.4340 2.4984 -2.9904 H 0 0 0 0 0 0 -2.3528 1.9661 1.2376 H 0 0 0 0 0 0 5.7403 0.0291 4.8525 H 0 0 0 0 0 0 8.2046 0.1540 4.5300 H 0 0 0 0 0 0 9.1381 1.0711 2.4140 H 0 0 0 0 0 0 7.5927 1.8658 0.6151 H 0 0 0 0 0 0 -1.9565 2.8809 3.5660 H 0 0 0 0 0 0 -3.7191 2.3141 5.2174 H 0 0 0 0 0 0 -3.9934 -0.0337 5.9965 H 0 0 0 0 0 0 -2.4981 -1.8195 5.1186 H 0 0 0 0 0 0 -0.7357 -1.2627 3.4564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04470454 > 3_S_6_2_5_4 > 39.2531 > 5.97172e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC04470454-2664 $$$$ ZINC04471956 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -8.5696 6.0008 -3.5874 C 0 0 0 0 0 0 -8.2567 5.6540 -2.1242 C 0 0 0 0 0 0 -8.7866 4.2637 -1.7431 C 0 0 0 0 0 0 -6.7695 5.7837 -1.8261 C 0 0 0 0 0 0 -6.3159 6.7288 -0.8820 C 0 0 0 0 0 0 -4.9412 6.8487 -0.5994 C 0 0 0 0 0 0 -4.0020 6.0193 -1.2451 C 0 0 0 0 0 0 -4.4550 5.0869 -2.2023 C 0 0 0 0 0 0 -5.8288 4.9639 -2.4860 C 0 0 0 0 0 0 -2.5670 6.2074 -0.9709 C 0 0 0 0 0 0 -1.6174 5.3332 -0.5317 C 0 0 0 0 0 0 -1.9147 3.9587 -0.1110 C 0 0 0 0 0 0 -3.0742 3.3918 -0.0684 N 0 0 0 0 0 0 -0.7864 3.2407 0.2882 N 0 0 0 0 0 0 0.4966 3.7692 0.3052 C 0 0 0 0 0 0 0.7995 4.9787 -0.0416 N 0 0 0 0 0 0 -0.2172 5.8400 -0.4713 C 0 0 0 0 0 0 0.0791 6.9920 -0.7900 O 0 0 0 0 0 0 1.6123 2.4884 0.8852 S 0 0 0 0 0 0 0.2030 1.4171 1.0288 C 0 0 0 0 0 0 -0.9078 1.9673 0.6867 N 0 0 0 0 0 0 0.2385 0.0109 1.4931 C 0 0 0 0 0 0 -0.9548 -0.7456 1.5686 C 0 0 0 0 0 0 -0.9026 -2.0818 2.0124 C 0 0 0 0 0 0 0.3300 -2.6583 2.3777 C 0 0 0 0 0 0 1.5162 -1.9016 2.3011 C 0 0 0 0 0 0 1.4761 -0.5644 1.8588 C 0 0 0 0 0 0 -8.0845 5.3109 -4.2780 H 0 0 0 0 0 0 -9.6418 5.9627 -3.7801 H 0 0 0 0 0 0 -8.2268 7.0072 -3.8296 H 0 0 0 0 0 0 -8.7835 6.3795 -1.5024 H 0 0 0 0 0 0 -8.5949 4.0509 -0.6908 H 0 0 0 0 0 0 -9.8627 4.1949 -1.9027 H 0 0 0 0 0 0 -8.3135 3.4767 -2.3304 H 0 0 0 0 0 0 -7.0184 7.3680 -0.3680 H 0 0 0 0 0 0 -4.6077 7.5792 0.1228 H 0 0 0 0 0 0 -3.7451 4.4520 -2.7111 H 0 0 0 0 0 0 -6.1553 4.2342 -3.2115 H 0 0 0 0 0 0 -2.2516 7.2022 -1.2493 H 0 0 0 0 0 0 -2.9625 2.4469 0.2724 H 0 0 0 0 0 0 -1.9101 -0.3222 1.2931 H 0 0 0 0 0 0 -1.8100 -2.6657 2.0727 H 0 0 0 0 0 0 0.3655 -3.6838 2.7177 H 0 0 0 0 0 0 2.4589 -2.3489 2.5827 H 0 0 0 0 0 0 2.3984 -0.0047 1.8086 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04471956 > 41.0209 > 9.30434e-05 > 1 > ZINC04471956-2665 $$$$ ZINC04475140 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.5904 5.9998 -5.7482 C 0 0 0 0 0 0 -4.9994 4.8967 -6.4180 C 0 0 0 0 0 0 -4.1851 3.9732 -5.7204 C 0 0 0 0 0 0 -3.9908 4.1974 -4.3451 C 0 0 0 0 0 0 -4.5687 5.2737 -3.6997 C 0 0 0 0 0 0 -5.3805 6.2056 -4.3648 C 0 0 0 0 0 0 -4.1754 5.2005 -2.3643 N 0 0 0 0 0 0 -4.4481 5.8618 -1.6539 H 0 0 0 0 0 0 -3.3878 4.1329 -2.1881 C 0 0 0 0 0 0 -2.8524 3.7819 -1.1305 O 0 0 0 0 0 0 -3.2560 3.4880 -3.3757 N 0 0 0 0 0 0 -2.4661 2.2711 -3.6364 C 0 0 2 0 0 0 -2.6207 1.9663 -4.6716 H 0 0 0 0 0 0 -2.9272 1.0839 -2.7327 C 0 0 0 0 0 0 -1.9141 0.6352 -1.6505 C 0 0 0 0 0 0 -0.2983 2.3166 -2.3664 C 0 0 0 0 0 0 -0.9797 2.5793 -3.4938 C 0 0 0 0 0 0 -0.2454 1.4996 -0.0006 C 0 0 0 0 0 0 -1.0922 1.4562 1.2841 C 0 0 0 0 0 0 -0.2429 1.3376 2.5683 C 0 0 0 0 0 0 -1.0911 1.2682 3.8478 C 0 0 0 0 0 0 -2.3175 1.2711 3.7474 O 0 0 0 0 0 0 -0.3762 1.1977 5.1548 C 0 0 0 0 0 0 1.0381 1.1715 5.2418 C 0 0 0 0 0 0 1.6743 1.1035 6.4981 C 0 0 0 0 0 0 0.9102 1.0602 7.6781 C 0 0 0 0 0 0 -0.4937 1.0846 7.6036 C 0 0 0 0 0 0 -1.1331 1.1526 6.3495 C 0 0 0 0 0 0 1.5256 0.9951 8.8806 F 0 0 0 0 0 0 -6.2093 6.6916 -6.3028 H 0 0 0 0 0 0 -5.1757 4.7612 -7.4762 H 0 0 0 0 0 0 -3.7403 3.1365 -6.2380 H 0 0 0 0 0 0 -5.8285 7.0444 -3.8510 H 0 0 0 0 0 0 -3.8803 1.3208 -2.2558 H 0 0 0 0 0 0 -3.1545 0.2222 -3.3630 H 0 0 0 0 0 0 -1.2725 -0.1532 -2.0485 H 0 0 0 0 0 0 -2.4614 0.1963 -0.8167 H 0 0 0 0 0 0 0.7538 2.5139 -2.2116 H 0 0 0 0 0 0 -0.4789 3.0173 -4.3482 H 0 0 0 0 0 0 0.3223 0.5760 -0.1269 H 0 0 0 0 0 0 0.4860 2.3026 0.1089 H 0 0 0 0 0 0 -1.7041 2.3590 1.3480 H 0 0 0 0 0 0 -1.7891 0.6178 1.2520 H 0 0 0 0 0 0 0.3765 0.4414 2.5260 H 0 0 0 0 0 0 0.4274 2.1934 2.6518 H 0 0 0 0 0 0 1.6605 1.2018 4.3608 H 0 0 0 0 0 0 2.7524 1.0836 6.5659 H 0 0 0 0 0 0 -1.0772 1.0508 8.5124 H 0 0 0 0 0 0 -2.2140 1.1702 6.3128 H 0 0 0 0 0 0 -1.0601 1.7684 -1.2128 N 0 3 2 0 0 0 -1.7219 2.5060 -0.9467 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 16 50 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04475140 > 12_R_11_17_14_13 > 50_R_16_15_18_51 > 61.7082 > 9.74842e-05 > 1 > 12_R_11_17_14_13 > 50_R_16_15_18_51 > 12_R_11_17_14_13 > 50_R_16_15_18_51 > ZINC04475140-2666 $$$$ ZINC04475736 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -10.8254 -3.5624 -2.7213 C 0 0 0 0 0 0 -10.3120 -4.8725 -2.7123 C 0 0 0 0 0 0 -8.9583 -5.0967 -2.3936 C 0 0 0 0 0 0 -8.1021 -4.0154 -2.0805 C 0 0 0 0 0 0 -8.6299 -2.7007 -2.0925 C 0 0 0 0 0 0 -9.9841 -2.4777 -2.4114 C 0 0 0 0 0 0 -6.6743 -4.2924 -1.7480 C 0 0 0 0 0 0 -6.1961 -5.4283 -1.7300 O 0 0 0 0 0 0 -5.7808 -3.0954 -1.4172 C 0 0 0 0 0 0 -4.3245 -3.4858 -1.0942 C 0 0 0 0 0 0 -3.4464 -2.2703 -0.8073 C 0 0 0 0 0 0 -3.9505 -1.1495 -0.7865 O 0 0 0 0 0 0 -2.1495 -2.5409 -0.5863 N 0 0 0 0 0 0 -1.0817 -1.6527 -0.3072 C 0 0 0 0 0 0 -1.1835 -0.3198 -0.2933 N 0 0 0 0 0 0 0.0346 0.2981 0.0042 C 0 0 0 0 0 0 1.0504 -0.5888 0.2291 C 0 0 0 0 0 0 0.5408 -2.2430 0.0403 S 0 0 0 0 0 0 2.4333 -0.1547 0.5814 C 0 0 0 0 0 0 2.7411 1.2704 0.0570 C 0 0 0 0 0 0 1.5526 2.2370 0.1204 C 0 0 0 0 0 0 0.2239 1.7446 0.0586 C 0 0 0 0 0 0 -0.8642 2.6415 0.0736 C 0 0 0 0 0 0 -0.6323 4.0284 0.1537 C 0 0 0 0 0 0 0.6861 4.5201 0.2187 C 0 0 0 0 0 0 1.7763 3.6278 0.1996 C 0 0 0 0 0 0 -11.8637 -3.3898 -2.9656 H 0 0 0 0 0 0 -10.9558 -5.7072 -2.9498 H 0 0 0 0 0 0 -8.5773 -6.1089 -2.3906 H 0 0 0 0 0 0 -8.0132 -1.8448 -1.8597 H 0 0 0 0 0 0 -10.3782 -1.4714 -2.4182 H 0 0 0 0 0 0 -6.2128 -2.5639 -0.5691 H 0 0 0 0 0 0 -5.7948 -2.4099 -2.2648 H 0 0 0 0 0 0 -3.8949 -4.0370 -1.9319 H 0 0 0 0 0 0 -4.3019 -4.1471 -0.2269 H 0 0 0 0 0 0 -1.8940 -3.5135 -0.6165 H 0 0 0 0 0 0 2.5160 -0.1518 1.6687 H 0 0 0 0 0 0 3.1742 -0.8661 0.2162 H 0 0 0 0 0 0 3.6040 1.6866 0.5781 H 0 0 0 0 0 0 3.0204 1.2024 -0.9951 H 0 0 0 0 0 0 -1.8755 2.2621 0.0271 H 0 0 0 0 0 0 -1.4679 4.7131 0.1658 H 0 0 0 0 0 0 0.8611 5.5846 0.2784 H 0 0 0 0 0 0 2.7835 4.0165 0.2390 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC04475736 > 0.590928 > 0.000129998 > 1 > ZINC04475736-2667 $$$$ ZINC04477419 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 0.7377 1.9568 -0.3513 C 0 0 0 0 0 0 0.5584 0.4207 -0.3223 C 0 0 2 0 0 0 1.1046 -0.2911 -1.5745 C 0 0 0 0 0 0 2.2718 -0.2381 -1.9629 O 0 0 0 0 0 0 0.1073 -0.9280 -2.1943 N 0 0 0 0 0 0 -1.0654 -0.6548 -1.6104 C 0 0 0 0 0 0 -2.1722 -1.0640 -1.9504 O 0 0 0 0 0 0 -0.8502 0.1657 -0.5839 N 0 0 0 0 0 0 0.2503 -1.5769 -3.5033 C 0 0 0 0 0 0 -0.5164 -0.8136 -4.5395 C 0 0 0 0 0 0 -0.4026 0.5160 -4.6678 N 0 0 0 0 0 0 -1.2289 0.9635 -5.6930 C 0 0 0 0 0 0 -1.3837 2.2970 -6.1265 C 0 0 0 0 0 0 -2.2575 2.6271 -7.1814 C 0 0 0 0 0 0 -2.9978 1.6172 -7.8254 C 0 0 0 0 0 0 -2.8635 0.2770 -7.4149 C 0 0 0 0 0 0 -1.9873 -0.0413 -6.3609 C 0 0 0 0 0 0 -1.6303 -1.6140 -5.6555 S 0 0 0 0 0 0 1.0453 -0.2433 1.0015 C 0 0 0 0 0 0 0.0876 -0.9165 1.8114 C 0 0 0 0 0 0 0.4341 -1.5274 3.0261 C 0 0 0 0 0 0 1.7573 -1.4801 3.4778 C 0 0 0 0 0 0 2.7360 -0.8226 2.7131 C 0 0 0 0 0 0 2.4014 -0.2005 1.4737 C 0 0 0 0 0 0 3.4576 0.4352 0.7695 C 0 0 0 0 0 0 4.7740 0.4564 1.2669 C 0 0 0 0 0 0 5.0768 -0.1596 2.4905 C 0 0 0 0 0 0 4.0559 -0.7990 3.2110 C 0 0 0 0 0 0 1.7589 2.2882 -0.1889 H 0 0 0 0 0 0 0.4268 2.3721 -1.3115 H 0 0 0 0 0 0 0.1320 2.4311 0.4209 H 0 0 0 0 0 0 -1.5937 0.5199 -0.0061 H 0 0 0 0 0 0 1.2917 -1.6540 -3.8192 H 0 0 0 0 0 0 -0.1407 -2.5930 -3.4427 H 0 0 0 0 0 0 -0.8138 3.0676 -5.6321 H 0 0 0 0 0 0 -2.3591 3.6563 -7.4964 H 0 0 0 0 0 0 -3.6689 1.8722 -8.6349 H 0 0 0 0 0 0 -3.4256 -0.5075 -7.8995 H 0 0 0 0 0 0 -0.9512 -0.9895 1.5299 H 0 0 0 0 0 0 -0.3190 -2.0319 3.6142 H 0 0 0 0 0 0 2.0170 -1.9509 4.4149 H 0 0 0 0 0 0 3.3121 0.9182 -0.1786 H 0 0 0 0 0 0 5.5540 0.9446 0.7007 H 0 0 0 0 0 0 6.0872 -0.1454 2.8725 H 0 0 0 0 0 0 4.2933 -1.2748 4.1514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04477419 > 2_S_8_3_19_1 > -15.0273 > 5.94433e-05 > 1 > 2_S_8_3_19_1 > 2_S_8_3_19_1 > ZINC04477419-2668 $$$$ ZINC04477750 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.3800 3.2286 -0.7613 C 0 0 0 0 0 0 -1.4419 2.7529 0.3712 C 0 0 2 0 0 0 -2.2109 2.2636 1.6056 C 0 0 0 0 0 0 -2.9836 1.3058 1.6213 O 0 0 0 0 0 0 -1.9159 3.0481 2.6477 N 0 0 0 0 0 0 -1.1228 4.0588 2.2767 C 0 0 0 0 0 0 -0.7069 4.9709 2.9856 O 0 0 0 0 0 0 -0.8557 3.9394 0.9762 N 0 0 0 0 0 0 -2.6447 3.0174 3.9177 C 0 0 0 0 0 0 -4.0946 3.3768 3.7491 C 0 0 0 0 0 0 -5.1681 2.7997 4.3760 C 0 0 0 0 0 0 -6.6758 3.5132 3.8717 S 0 0 0 0 0 0 -5.7794 4.6025 2.8101 C 0 0 0 0 0 0 -4.4580 4.4065 2.8745 N 0 0 0 0 0 0 -6.4433 5.6023 1.9695 C 0 0 0 0 0 0 -5.6719 6.5900 1.3153 C 0 0 0 0 0 0 -6.2886 7.5599 0.5007 C 0 0 0 0 0 0 -7.6856 7.5507 0.3306 C 0 0 0 0 0 0 -8.4638 6.5710 0.9754 C 0 0 0 0 0 0 -7.8465 5.6015 1.7907 C 0 0 0 0 0 0 -0.3750 1.7145 -0.0719 C 0 0 0 0 0 0 1.0034 1.9968 0.1400 C 0 0 0 0 0 0 2.0111 1.0891 -0.2335 C 0 0 0 0 0 0 1.6684 -0.1314 -0.8337 C 0 0 0 0 0 0 0.3160 -0.4341 -1.0584 C 0 0 0 0 0 0 -0.7021 0.4676 -0.6891 C 0 0 0 0 0 0 -2.3166 -0.0372 -1.0412 Cl 0 0 0 0 0 0 -3.0310 2.4436 -1.1374 H 0 0 0 0 0 0 -3.0459 4.0209 -0.4144 H 0 0 0 0 0 0 -1.8131 3.6204 -1.6057 H 0 0 0 0 0 0 -0.3018 4.6087 0.4687 H 0 0 0 0 0 0 -2.5524 2.0143 4.3358 H 0 0 0 0 0 0 -2.1806 3.6836 4.6467 H 0 0 0 0 0 0 -5.1673 1.9894 5.0890 H 0 0 0 0 0 0 -4.5988 6.6071 1.4419 H 0 0 0 0 0 0 -5.6883 8.3109 0.0081 H 0 0 0 0 0 0 -8.1597 8.2941 -0.2941 H 0 0 0 0 0 0 -9.5363 6.5615 0.8443 H 0 0 0 0 0 0 -8.4646 4.8576 2.2703 H 0 0 0 0 0 0 1.3300 2.9165 0.6006 H 0 0 0 0 0 0 3.0501 1.3303 -0.0570 H 0 0 0 0 0 0 2.4377 -0.8332 -1.1222 H 0 0 0 0 0 0 0.0503 -1.3728 -1.5227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M END > ZINC04477750 > 2_S_8_3_21_1 > -10.3007 > 0.000102843 > 1 > 2_S_8_3_21_1 > 2_S_8_3_21_1 > ZINC04477750-2669 $$$$ ZINC04479457 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 8.1278 -12.4227 0.1506 C 0 0 0 0 0 0 6.9906 -11.4361 -0.0166 C 0 0 0 0 0 0 7.2537 -10.1116 -0.4116 C 0 0 0 0 0 0 6.1922 -9.2008 -0.5651 C 0 0 0 0 0 0 4.8544 -9.5949 -0.3323 C 0 0 0 0 0 0 4.5929 -10.9310 0.0818 C 0 0 0 0 0 0 5.6643 -11.8389 0.2310 C 0 0 0 0 0 0 3.1864 -11.4250 0.3839 C 0 0 0 0 0 0 3.7969 -8.5915 -0.5037 C 0 0 0 0 0 0 2.5314 -8.7508 -0.9082 N 0 0 0 0 0 0 1.9591 -7.4992 -0.9001 N 0 0 0 0 0 0 2.9230 -6.6693 -0.4982 C 0 0 0 0 0 0 4.1018 -7.2891 -0.2404 O 0 0 0 0 0 0 2.8405 -5.2698 -0.3281 N 0 0 0 0 0 0 1.7819 -4.4651 -0.5046 C 0 0 0 0 0 0 0.6678 -4.8445 -0.8555 O 0 0 0 0 0 0 2.1320 -3.0810 -0.2248 C 0 0 0 0 0 0 1.1955 -2.1119 -0.2916 C 0 0 0 0 0 0 1.4107 -0.6676 -0.0551 C 0 0 0 0 0 0 2.7170 -0.1212 -0.0233 C 0 0 0 0 0 0 2.9234 1.2499 0.2228 C 0 0 0 0 0 0 1.8250 2.0975 0.4490 C 0 0 0 0 0 0 0.5221 1.5683 0.4294 C 0 0 0 0 0 0 0.3102 0.1974 0.1832 C 0 0 0 0 0 0 -1.3179 -0.3852 0.1920 Cl 0 0 0 0 0 0 8.4587 -12.4431 1.1891 H 0 0 0 0 0 0 7.8126 -13.4283 -0.1296 H 0 0 0 0 0 0 8.9778 -12.1514 -0.4761 H 0 0 0 0 0 0 8.2677 -9.7890 -0.6000 H 0 0 0 0 0 0 6.4111 -8.1893 -0.8743 H 0 0 0 0 0 0 5.4687 -12.8555 0.5415 H 0 0 0 0 0 0 2.6023 -11.4964 -0.5344 H 0 0 0 0 0 0 3.1986 -12.4117 0.8473 H 0 0 0 0 0 0 2.6740 -10.7480 1.0681 H 0 0 0 0 0 0 3.6925 -4.8327 -0.0284 H 0 0 0 0 0 0 3.1465 -2.8305 0.0408 H 0 0 0 0 0 0 0.1876 -2.4011 -0.5595 H 0 0 0 0 0 0 3.5823 -0.7390 -0.2034 H 0 0 0 0 0 0 3.9265 1.6522 0.2358 H 0 0 0 0 0 0 1.9793 3.1501 0.6381 H 0 0 0 0 0 0 -0.3246 2.2150 0.6072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 M END > ZINC04479457 > 7.71605 > 9.63793e-05 > 1 > ZINC04479457-2670 $$$$ ZINC04479467 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.0929 0.7906 2.7398 C 0 0 0 0 0 0 -0.7799 1.5863 1.7913 C 0 0 0 0 0 0 -2.1663 1.6781 2.0121 C 0 0 0 0 0 0 -2.9714 2.4145 1.1237 C 0 0 0 0 0 0 -2.4113 3.0642 -0.0006 C 0 0 0 0 0 0 -1.0068 2.9786 -0.2148 C 0 0 0 0 0 0 -0.2070 2.2351 0.6808 C 0 0 0 0 0 0 -0.3207 3.6732 -1.3810 C 0 0 0 0 0 0 -3.3096 3.8214 -0.8813 C 0 0 0 0 0 0 -3.2200 4.0470 -2.1977 N 0 0 0 0 0 0 -4.3151 4.8082 -2.5383 N 0 0 0 0 0 0 -4.9940 4.9815 -1.4031 C 0 0 0 0 0 0 -4.4220 4.3828 -0.3294 O 0 0 0 0 0 0 -6.1981 5.6920 -1.2256 N 0 0 0 0 0 0 -6.9162 6.3859 -2.1236 C 0 0 0 0 0 0 -6.6199 6.5116 -3.3081 O 0 0 0 0 0 0 -8.1960 7.0706 -1.6171 C 0 0 0 0 0 0 -8.4498 6.8644 -0.1213 C 0 0 0 0 0 0 -9.3875 5.8814 0.2653 C 0 0 0 0 0 0 -9.6488 5.6336 1.6241 C 0 0 0 0 0 0 -8.9735 6.3675 2.6142 C 0 0 0 0 0 0 -8.0363 7.3536 2.2483 C 0 0 0 0 0 0 -7.7682 7.6140 0.8773 C 0 0 0 0 0 0 -6.8162 8.6099 0.5484 C 0 0 0 0 0 0 -6.1479 9.3270 1.5589 C 0 0 0 0 0 0 -6.4216 9.0617 2.9124 C 0 0 0 0 0 0 -7.3652 8.0768 3.2559 C 0 0 0 0 0 0 1.0772 1.2492 2.8380 H 0 0 0 0 0 0 -0.3534 0.7383 3.7333 H 0 0 0 0 0 0 0.2228 -0.2258 2.3675 H 0 0 0 0 0 0 -2.6186 1.1840 2.8600 H 0 0 0 0 0 0 -4.0345 2.4719 1.3066 H 0 0 0 0 0 0 0.8588 2.1625 0.5168 H 0 0 0 0 0 0 -0.5906 3.1935 -2.3225 H 0 0 0 0 0 0 -0.6086 4.7237 -1.4325 H 0 0 0 0 0 0 0.7648 3.6354 -1.2882 H 0 0 0 0 0 0 -6.5638 5.6995 -0.2862 H 0 0 0 0 0 0 -8.1604 8.1335 -1.8559 H 0 0 0 0 0 0 -9.0350 6.6740 -2.1898 H 0 0 0 0 0 0 -9.9161 5.3066 -0.4827 H 0 0 0 0 0 0 -10.3699 4.8805 1.9082 H 0 0 0 0 0 0 -9.1807 6.1710 3.6563 H 0 0 0 0 0 0 -6.5754 8.8461 -0.4768 H 0 0 0 0 0 0 -5.4242 10.0845 1.2938 H 0 0 0 0 0 0 -5.9094 9.6142 3.6870 H 0 0 0 0 0 0 -7.5705 7.8796 4.2981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04479467 > 8.57868 > 0.000136911 > 1 > ZINC04479467-2671 $$$$ ZINC04487103 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.0888 2.8124 7.6281 C 0 0 0 0 0 0 -1.5296 3.7752 6.5193 C 0 0 0 0 0 0 -1.7923 3.0873 5.2149 C 0 0 0 0 0 0 -3.0015 2.8493 4.5890 C 0 0 0 0 0 0 -2.8536 2.1210 3.4031 N 0 0 0 0 0 0 -1.5854 1.8275 3.1194 C 0 0 0 0 0 0 -0.4495 2.4453 4.2982 S 0 0 0 0 0 0 -1.1584 1.1168 1.9737 N 0 0 0 0 0 0 -1.8893 0.4535 1.0624 C 0 0 0 0 0 0 -3.1096 0.3173 1.0846 O 0 0 0 0 0 0 -1.0977 -0.1529 -0.0926 C 0 0 0 0 0 0 -0.4051 0.8864 -0.8494 N 0 0 0 0 0 0 -1.0082 1.7533 -1.7577 C 0 0 0 0 0 0 -2.3555 1.9203 -2.1209 C 0 0 0 0 0 0 -2.6424 2.9086 -3.0906 C 0 0 0 0 0 0 -1.6025 3.6872 -3.6615 C 0 0 0 0 0 0 -0.2561 3.4934 -3.2714 C 0 0 0 0 0 0 0.0074 2.5075 -2.3059 C 0 0 0 0 0 0 1.1974 2.1280 -1.7591 O 0 0 0 0 0 0 0.9652 1.1276 -0.8547 C 0 0 0 0 0 0 1.8134 0.5835 -0.1529 O 0 0 0 0 0 0 -4.3540 3.2378 4.9979 C 0 0 0 0 0 0 -5.3892 2.2784 5.0108 C 0 0 0 0 0 0 -6.6931 2.6391 5.4038 C 0 0 0 0 0 0 -6.9720 3.9663 5.7825 C 0 0 0 0 0 0 -5.9477 4.9324 5.7615 C 0 0 0 0 0 0 -4.6446 4.5689 5.3675 C 0 0 0 0 0 0 -1.8516 2.0557 7.8148 H 0 0 0 0 0 0 -0.1643 2.2979 7.3649 H 0 0 0 0 0 0 -0.9159 3.3473 8.5621 H 0 0 0 0 0 0 -0.7631 4.5374 6.3756 H 0 0 0 0 0 0 -2.4170 4.3068 6.8583 H 0 0 0 0 0 0 -0.1617 1.0954 1.8271 H 0 0 0 0 0 0 -1.7743 -0.6948 -0.7547 H 0 0 0 0 0 0 -0.3923 -0.8879 0.2983 H 0 0 0 0 0 0 -3.1418 1.3277 -1.6738 H 0 0 0 0 0 0 -3.6661 3.0730 -3.3961 H 0 0 0 0 0 0 -1.8420 4.4385 -4.4005 H 0 0 0 0 0 0 0.5424 4.0825 -3.6983 H 0 0 0 0 0 0 -5.1773 1.2615 4.7114 H 0 0 0 0 0 0 -7.4783 1.8970 5.4092 H 0 0 0 0 0 0 -7.9726 4.2441 6.0811 H 0 0 0 0 0 0 -6.1625 5.9534 6.0416 H 0 0 0 0 0 0 -3.8669 5.3176 5.3374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04487103 > -2.03204 > 9.44689e-05 > 1 > ZINC04487103-2672 $$$$ ZINC04488452 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 6.1526 9.2361 3.4586 C 0 0 0 0 0 0 5.2246 9.0967 2.3927 O 0 0 0 0 0 0 4.2072 8.1754 2.5384 C 0 0 0 0 0 0 3.9943 7.3921 3.6985 C 0 0 0 0 0 0 2.9157 6.4894 3.7545 C 0 0 0 0 0 0 2.0493 6.3526 2.6543 C 0 0 0 0 0 0 2.2595 7.1094 1.4795 C 0 0 0 0 0 0 3.3311 8.0301 1.4444 C 0 0 0 0 0 0 3.5527 8.8217 0.3575 O 0 0 0 0 0 0 1.3184 6.9755 0.2778 C 0 0 2 0 0 0 1.8899 7.1691 -0.6321 H 0 0 0 0 0 0 0.1383 7.9446 0.3475 C 0 0 0 0 0 0 -1.0003 7.0330 0.0673 C 0 0 0 0 0 0 -0.6734 5.8019 -0.0693 N 0 0 0 0 0 0 0.6729 5.6670 0.0794 N 0 0 0 0 0 0 1.3404 4.4890 -0.0023 C 0 0 0 0 0 0 2.5650 4.4477 -0.1239 O 0 0 0 0 0 0 0.5845 3.2075 -0.0076 C 0 0 0 0 0 0 0.9331 1.9956 -0.5415 C 0 0 0 0 0 0 -0.1202 1.0884 -0.2373 C 0 0 0 0 0 0 -1.0346 1.8057 0.4791 C 0 0 0 0 0 0 -0.6165 3.0908 0.6383 O 0 0 0 0 0 0 -2.3475 7.5520 -0.0332 C 0 0 0 0 0 0 -3.3993 6.7095 -0.2915 C 0 0 0 0 0 0 -4.6386 7.4162 -0.3498 C 0 0 0 0 0 0 -4.4981 8.7662 -0.1353 C 0 0 0 0 0 0 -2.8337 9.2139 0.1463 S 0 0 0 0 0 0 5.6632 9.5800 4.3708 H 0 0 0 0 0 0 6.6738 8.2988 3.6589 H 0 0 0 0 0 0 6.9033 9.9786 3.1882 H 0 0 0 0 0 0 4.6388 7.4687 4.5602 H 0 0 0 0 0 0 2.7527 5.8975 4.6435 H 0 0 0 0 0 0 1.2236 5.6582 2.7153 H 0 0 0 0 0 0 4.3382 9.3259 0.5269 H 0 0 0 0 0 0 0.2227 8.7408 -0.3922 H 0 0 0 0 0 0 0.0297 8.3907 1.3365 H 0 0 0 0 0 0 1.8460 1.7997 -1.0853 H 0 0 0 0 0 0 -0.1948 0.0437 -0.5023 H 0 0 0 0 0 0 -1.9854 1.5703 0.9352 H 0 0 0 0 0 0 -3.3306 5.6402 -0.4375 H 0 0 0 0 0 0 -5.5760 6.9148 -0.5445 H 0 0 0 0 0 0 -5.2674 9.5254 -0.1252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC04488452 > 10_S_15_7_12_11 > 26.6856 > 0.000108829 > 1 > 10_S_15_7_12_11 > 10_S_15_7_12_11 > ZINC04488452-2673 $$$$ ZINC04492427 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.1081 -8.1310 9.5626 C 0 0 0 0 0 0 -0.0934 -7.0109 8.5659 C 0 0 0 0 0 0 0.8360 -5.9057 8.4747 C 0 0 0 0 0 0 0.6621 -4.9069 7.5883 C 0 0 0 0 0 0 -0.4666 -4.8844 6.6768 C 0 0 0 0 0 0 -0.6621 -3.9391 5.8129 N 0 0 0 0 0 0 -1.7694 -3.9621 4.9679 C 0 0 0 0 0 0 -2.6476 -4.9831 5.0145 C 0 0 0 0 0 0 -2.4725 -6.0758 5.9626 C 0 0 0 0 0 0 -3.2732 -7.0136 6.0100 O 0 0 0 0 0 0 -1.3744 -5.9842 6.7767 N 0 0 0 0 0 0 -1.1444 -7.0088 7.7268 C 0 0 0 0 0 0 -1.9278 -2.8158 3.9925 C 0 0 0 0 0 0 -3.0019 -1.5177 4.6646 S 0 0 0 0 0 0 -2.9397 -0.3905 3.3191 C 0 0 0 0 0 0 -3.5122 0.8127 3.3833 N 0 0 0 0 0 0 -4.0047 1.1670 4.1888 H 0 0 0 0 0 0 -3.2952 1.4637 2.1792 C 0 0 0 0 0 0 -2.5686 0.5759 1.4154 C 0 0 0 0 0 0 -2.3533 -0.5952 2.1446 N 0 0 0 0 0 0 -2.0374 0.7321 0.0184 C 0 0 0 0 0 0 -1.1448 1.9531 -0.1369 C 0 0 0 0 0 0 0.0578 2.0445 0.5958 C 0 0 0 0 0 0 0.8873 3.1745 0.4595 C 0 0 0 0 0 0 0.5189 4.2175 -0.4120 C 0 0 0 0 0 0 -0.6792 4.1300 -1.1469 C 0 0 0 0 0 0 -1.5095 3.0002 -1.0107 C 0 0 0 0 0 0 -3.7800 2.8451 1.8852 C 0 0 0 0 0 0 0.4285 -9.0390 9.0509 H 0 0 0 0 0 0 0.8650 -7.8703 10.3028 H 0 0 0 0 0 0 -0.8213 -8.3453 10.0916 H 0 0 0 0 0 0 1.6926 -5.8779 9.1325 H 0 0 0 0 0 0 1.3931 -4.1125 7.5734 H 0 0 0 0 0 0 -3.5021 -4.9958 4.3545 H 0 0 0 0 0 0 -1.8755 -7.8063 7.7423 H 0 0 0 0 0 0 -2.3450 -3.1834 3.0539 H 0 0 0 0 0 0 -0.9508 -2.3891 3.7602 H 0 0 0 0 0 0 -2.8666 0.7896 -0.6867 H 0 0 0 0 0 0 -1.4611 -0.1478 -0.2696 H 0 0 0 0 0 0 0.3402 1.2475 1.2699 H 0 0 0 0 0 0 1.8055 3.2404 1.0249 H 0 0 0 0 0 0 1.1557 5.0840 -0.5167 H 0 0 0 0 0 0 -0.9611 4.9300 -1.8160 H 0 0 0 0 0 0 -2.4272 2.9436 -1.5780 H 0 0 0 0 0 0 -4.2597 2.8860 0.9070 H 0 0 0 0 0 0 -4.5021 3.1842 2.6279 H 0 0 0 0 0 0 -2.9471 3.5493 1.8760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04492427 > 2.69307 > 0.000103988 > 1 > ZINC04492427-2674 $$$$ ZINC04492722 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -1.5343 1.5679 -1.6881 C 0 0 0 0 0 0 -0.5868 2.4377 -0.8527 C 0 0 0 0 0 0 0.5556 1.6763 -0.3803 N 0 0 0 0 0 0 1.7528 1.4458 -1.0685 C 0 0 0 0 0 0 2.1612 1.8845 -2.3456 C 0 0 0 0 0 0 3.4248 1.5218 -2.8468 C 0 0 0 0 0 0 4.2829 0.7172 -2.0751 C 0 0 0 0 0 0 3.8780 0.2739 -0.8016 C 0 0 0 0 0 0 2.6142 0.6273 -0.2749 C 0 0 0 0 0 0 1.9068 0.3452 0.9428 C 0 0 0 0 0 0 0.6584 1.0170 0.8441 C 0 0 0 0 0 0 -0.3023 0.9755 1.8147 N 0 0 0 0 0 0 0.0993 0.2125 2.8318 C 0 0 0 0 0 0 1.2492 -0.4644 2.9861 N 0 0 0 0 0 0 2.1940 -0.3816 2.0330 N 0 0 0 0 0 0 -1.1701 -0.2093 3.9926 S 0 0 0 0 0 0 -1.4690 -1.9330 3.4823 C 0 0 1 0 0 0 -0.5768 -2.4861 3.7798 H 0 0 0 0 0 0 -2.6489 -2.5225 4.2741 C 0 0 0 0 0 0 -1.6525 -2.0869 1.9712 C 0 0 0 0 0 0 -0.4807 -2.4987 1.3306 N 0 0 0 0 0 0 0.3598 -2.6593 1.8643 H 0 0 0 0 0 0 -0.3742 -2.5895 -0.0011 C 0 0 0 0 0 0 0.6774 -2.8985 -0.5563 O 0 0 0 0 0 0 -1.6252 -2.2725 -0.7685 C 0 0 0 0 0 0 -1.6599 -2.3323 -2.1773 C 0 0 0 0 0 0 -2.8495 -2.0204 -2.8637 C 0 0 0 0 0 0 -4.0012 -1.6500 -2.1422 C 0 0 0 0 0 0 -3.9669 -1.5883 -0.7351 C 0 0 0 0 0 0 -2.7814 -1.8970 -0.0378 C 0 0 0 0 0 0 -2.7660 -1.8050 1.3644 N 0 0 0 0 0 0 -2.3799 2.1498 -2.0539 H 0 0 0 0 0 0 -1.0246 1.1371 -2.5504 H 0 0 0 0 0 0 -1.9329 0.7459 -1.0929 H 0 0 0 0 0 0 -1.1152 2.8510 0.0075 H 0 0 0 0 0 0 -0.2284 3.2859 -1.4358 H 0 0 0 0 0 0 1.5060 2.4971 -2.9472 H 0 0 0 0 0 0 3.7349 1.8576 -3.8258 H 0 0 0 0 0 0 5.2517 0.4344 -2.4613 H 0 0 0 0 0 0 4.5370 -0.3507 -0.2159 H 0 0 0 0 0 0 -2.8129 -3.5704 4.0204 H 0 0 0 0 0 0 -2.4661 -2.4673 5.3474 H 0 0 0 0 0 0 -3.5745 -1.9825 4.0694 H 0 0 0 0 0 0 -0.7739 -2.6159 -2.7282 H 0 0 0 0 0 0 -2.8780 -2.0666 -3.9428 H 0 0 0 0 0 0 -4.9139 -1.4110 -2.6683 H 0 0 0 0 0 0 -4.8535 -1.2976 -0.1899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 31 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 M END > ZINC04492722 > 17_S_16_20_19_18 > -15.8436 > 0.00011302 > 1 > 17_S_16_20_19_18 > 17_S_16_20_19_18 > ZINC04492722-2675 $$$$ ZINC04492722 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -1.8814 1.7472 -0.9195 C 0 0 0 0 0 0 -1.0276 2.3248 0.2156 C 0 0 0 0 0 0 0.3284 1.8076 0.1777 N 0 0 0 0 0 0 1.3707 2.2537 -0.6439 C 0 0 0 0 0 0 1.3858 3.2848 -1.6066 C 0 0 0 0 0 0 2.5618 3.5614 -2.3278 C 0 0 0 0 0 0 3.7260 2.8079 -2.0901 C 0 0 0 0 0 0 3.7148 1.7767 -1.1316 C 0 0 0 0 0 0 2.5455 1.4802 -0.3936 C 0 0 0 0 0 0 2.2004 0.5240 0.6213 C 0 0 0 0 0 0 0.8385 0.7636 0.9506 C 0 0 0 0 0 0 0.1471 0.0487 1.8880 N 0 0 0 0 0 0 0.9289 -0.9038 2.4036 C 0 0 0 0 0 0 2.2152 -1.1858 2.1495 N 0 0 0 0 0 0 2.8809 -0.4509 1.2413 N 0 0 0 0 0 0 0.1124 -1.9969 3.5376 S 0 0 0 0 0 0 -0.0467 -3.4500 2.4573 C 0 0 1 0 0 0 0.9706 -3.7828 2.2412 H 0 0 0 0 0 0 -0.7715 -4.5844 3.1998 C 0 0 0 0 0 0 -0.7231 -3.1259 1.1337 C 0 0 0 0 0 0 -0.1485 -3.4054 0.0038 N 0 0 0 0 0 0 -2.2877 -2.2511 2.1952 H 0 0 0 0 0 0 -0.8127 -3.0396 -1.1743 C 0 0 0 0 0 0 -0.3563 -3.2663 -2.2940 O 0 0 0 0 0 0 -2.1483 -2.3243 -1.0599 C 0 0 0 0 0 0 -2.8670 -1.8963 -2.1974 C 0 0 0 0 0 0 -4.0977 -1.2265 -2.0423 C 0 0 0 0 0 0 -4.6137 -0.9806 -0.7537 C 0 0 0 0 0 0 -3.9037 -1.4042 0.3870 C 0 0 0 0 0 0 -2.6756 -2.0768 0.2287 C 0 0 0 0 0 0 -1.9519 -2.4992 1.2757 N 0 0 0 0 0 0 -2.9043 2.1198 -0.8699 H 0 0 0 0 0 0 -1.4752 2.0089 -1.8967 H 0 0 0 0 0 0 -1.9214 0.6598 -0.8573 H 0 0 0 0 0 0 -1.4725 2.0817 1.1814 H 0 0 0 0 0 0 -0.9898 3.4125 0.1542 H 0 0 0 0 0 0 0.4953 3.8655 -1.7971 H 0 0 0 0 0 0 2.5711 4.3510 -3.0653 H 0 0 0 0 0 0 4.6292 3.0184 -2.6446 H 0 0 0 0 0 0 4.6099 1.1979 -0.9540 H 0 0 0 0 0 0 -0.8325 -5.4800 2.5798 H 0 0 0 0 0 0 -0.2372 -4.8545 4.1108 H 0 0 0 0 0 0 -1.7866 -4.3045 3.4818 H 0 0 0 0 0 0 -2.4769 -2.0784 -3.1887 H 0 0 0 0 0 0 -4.6459 -0.9009 -2.9148 H 0 0 0 0 0 0 -5.5572 -0.4666 -0.6411 H 0 0 0 0 0 0 -4.3088 -1.2092 1.3692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 31 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 31 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 M END > ZINC04492722 > 17_S_16_20_19_18 > -6.29963 > 0.000167566 > 1 > 17_S_16_20_19_18 > 17_S_16_20_19_18 > ZINC04492722-2676 $$$$ ZINC04492722 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -2.0356 1.8739 -0.6749 C 0 0 0 0 0 0 -1.0403 2.3549 0.3875 C 0 0 0 0 0 0 0.2579 1.7248 0.2265 N 0 0 0 0 0 0 1.2513 2.0782 -0.6945 C 0 0 0 0 0 0 1.2599 3.0977 -1.6696 C 0 0 0 0 0 0 2.3824 3.2720 -2.5000 C 0 0 0 0 0 0 3.4993 2.4282 -2.3588 C 0 0 0 0 0 0 3.4948 1.4094 -1.3870 C 0 0 0 0 0 0 2.3790 1.2146 -0.5404 C 0 0 0 0 0 0 2.0558 0.3002 0.5193 C 0 0 0 0 0 0 0.7509 0.6465 0.9624 C 0 0 0 0 0 0 0.0922 -0.0068 1.9641 N 0 0 0 0 0 0 0.8366 -1.0168 2.4252 C 0 0 0 0 0 0 2.0792 -1.3845 2.0733 N 0 0 0 0 0 0 2.7140 -0.7152 1.0952 N 0 0 0 0 0 0 0.0867 -2.0102 3.6840 S 0 0 0 0 0 0 -0.1425 -3.5040 2.6761 C 0 0 1 0 0 0 0.8560 -3.8752 2.4384 H 0 0 0 0 0 0 -0.8897 -4.6098 3.4344 C 0 0 0 0 0 0 -0.8334 -3.1278 1.3711 C 0 0 0 0 0 0 -0.1763 -3.3843 0.2494 N 0 0 0 0 0 0 -0.4552 -2.8505 -2.7968 H 0 0 0 0 0 0 -0.7379 -2.9926 -0.8987 C 0 0 0 0 0 0 -0.0464 -3.2404 -2.0461 O 0 0 0 0 0 0 -1.9862 -2.3429 -0.9267 C 0 0 0 0 0 0 -2.6154 -1.9140 -2.1189 C 0 0 0 0 0 0 -3.8707 -1.2785 -2.0572 C 0 0 0 0 0 0 -4.4940 -1.0721 -0.8126 C 0 0 0 0 0 0 -3.8583 -1.5011 0.3678 C 0 0 0 0 0 0 -2.6050 -2.1399 0.3298 C 0 0 0 0 0 0 -2.0219 -2.5431 1.4649 N 0 0 0 0 0 0 -3.0132 2.3337 -0.5309 H 0 0 0 0 0 0 -1.6943 2.1169 -1.6812 H 0 0 0 0 0 0 -2.1654 0.7935 -0.6183 H 0 0 0 0 0 0 -1.4205 2.1334 1.3858 H 0 0 0 0 0 0 -0.9129 3.4363 0.3352 H 0 0 0 0 0 0 0.4060 3.7490 -1.7840 H 0 0 0 0 0 0 2.3874 4.0541 -3.2456 H 0 0 0 0 0 0 4.3621 2.5614 -2.9956 H 0 0 0 0 0 0 4.3541 0.7626 -1.2813 H 0 0 0 0 0 0 -0.9817 -5.5038 2.8179 H 0 0 0 0 0 0 -0.3647 -4.8816 4.3494 H 0 0 0 0 0 0 -1.8949 -4.2851 3.7042 H 0 0 0 0 0 0 -2.1586 -2.0684 -3.0838 H 0 0 0 0 0 0 -4.3604 -0.9509 -2.9652 H 0 0 0 0 0 0 -5.4579 -0.5863 -0.7615 H 0 0 0 0 0 0 -4.3233 -1.3478 1.3294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 31 2 0 0 0 20 21 1 0 0 0 21 23 2 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 M END > ZINC04492722 > 17_S_16_20_19_18 > -110.466 > 0.000124766 > 1 > 17_S_16_20_19_18 > 17_S_16_20_19_18 > ZINC04492722-2677 $$$$ ZINC04492782 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 5.4418 -0.5459 0.8485 C 0 0 0 0 0 0 4.1314 -0.7691 0.6687 C 0 0 0 0 0 0 3.4668 -2.1217 0.8190 C 0 0 0 0 0 0 2.4600 -2.1197 1.8671 N 0 0 0 0 0 0 1.0878 -1.9686 1.7018 C 0 0 0 0 0 0 0.2552 -1.7850 0.5812 C 0 0 0 0 0 0 -1.1356 -1.6604 0.7726 C 0 0 0 0 0 0 -1.6794 -1.7190 2.0732 C 0 0 0 0 0 0 -0.8379 -1.9019 3.1913 C 0 0 0 0 0 0 0.5567 -2.0290 3.0224 C 0 0 0 0 0 0 1.5565 -2.2047 3.9568 N 0 0 0 0 0 0 2.6506 -2.2466 3.2013 C 0 0 0 0 0 0 4.2679 -2.4159 3.8865 S 0 0 0 0 0 0 4.0490 -1.3706 5.3670 C 0 0 0 0 0 0 3.6639 0.0829 5.1273 C 0 0 0 0 0 0 4.0856 0.5625 3.8841 N 0 0 0 0 0 0 4.5825 -0.0516 3.2578 H 0 0 0 0 0 0 3.8297 1.8065 3.4588 C 0 0 0 0 0 0 4.1869 2.2112 2.3537 O 0 0 0 0 0 0 3.0764 2.6728 4.4273 C 0 0 0 0 0 0 2.7455 4.0086 4.1176 C 0 0 0 0 0 0 2.0377 4.7909 5.0507 C 0 0 0 0 0 0 1.6616 4.2380 6.2904 C 0 0 0 0 0 0 1.9913 2.9039 6.6007 C 0 0 0 0 0 0 2.6998 2.1116 5.6746 C 0 0 0 0 0 0 3.0145 0.7824 6.0073 N 0 0 0 0 0 0 6.1214 -1.3426 1.1153 H 0 0 0 0 0 0 5.8523 0.4476 0.7287 H 0 0 0 0 0 0 3.4892 0.0599 0.4010 H 0 0 0 0 0 0 2.9986 -2.3960 -0.1267 H 0 0 0 0 0 0 4.2059 -2.8949 1.0343 H 0 0 0 0 0 0 0.6763 -1.7368 -0.4114 H 0 0 0 0 0 0 -1.7893 -1.5172 -0.0780 H 0 0 0 0 0 0 -2.7474 -1.6206 2.2145 H 0 0 0 0 0 0 -1.2510 -1.9427 4.1876 H 0 0 0 0 0 0 3.2862 -1.8338 5.9945 H 0 0 0 0 0 0 4.9703 -1.3935 5.9482 H 0 0 0 0 0 0 3.0346 4.4307 3.1652 H 0 0 0 0 0 0 1.7831 5.8142 4.8149 H 0 0 0 0 0 0 1.1179 4.8375 7.0059 H 0 0 0 0 0 0 1.6970 2.4878 7.5536 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC04492782 > -31.5385 > 0.000219014 > 1 > ZINC04492782-2678 $$$$ ZINC04492782 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 6.0924 -1.4403 2.2347 C 0 0 0 0 0 0 4.8625 -1.4834 1.7015 C 0 0 0 0 0 0 3.8593 -2.5881 1.9631 C 0 0 0 0 0 0 2.6449 -2.1035 2.6342 N 0 0 0 0 0 0 1.6366 -1.4949 1.8811 C 0 0 0 0 0 0 1.5204 -1.2173 0.5214 C 0 0 0 0 0 0 0.3530 -0.5408 0.1050 C 0 0 0 0 0 0 -0.6488 -0.1689 1.0279 C 0 0 0 0 0 0 -0.5272 -0.4623 2.4053 C 0 0 0 0 0 0 0.6296 -1.1305 2.8037 C 0 0 0 0 0 0 2.2979 -2.1172 3.9490 C 0 0 0 0 0 0 3.3184 -2.6162 5.2964 S 0 0 0 0 0 0 4.3211 -1.1422 5.6907 C 0 0 0 0 0 0 3.6652 0.1545 5.2540 C 0 0 0 0 0 0 4.1912 0.6434 4.0582 N 0 0 0 0 0 0 4.9912 0.1989 3.6340 H 0 0 0 0 0 0 3.5872 1.6002 3.3413 C 0 0 0 0 0 0 3.9699 1.9185 2.2192 O 0 0 0 0 0 0 2.3693 2.2062 3.9787 C 0 0 0 0 0 0 1.6599 3.2562 3.3597 C 0 0 0 0 0 0 0.5232 3.8006 3.9883 C 0 0 0 0 0 0 0.0977 3.2964 5.2327 C 0 0 0 0 0 0 0.8030 2.2452 5.8507 C 0 0 0 0 0 0 1.9410 1.6916 5.2295 C 0 0 0 0 0 0 2.6069 0.6190 5.8467 N 0 0 0 0 0 0 6.4497 -2.2153 2.8989 H 0 0 0 0 0 0 6.7697 -0.6288 2.0042 H 0 0 0 0 0 0 4.5538 -0.6876 1.0356 H 0 0 0 0 0 0 3.5828 -3.0735 1.0259 H 0 0 0 0 0 0 4.3060 -3.3631 2.5891 H 0 0 0 0 0 0 2.2908 -1.4877 -0.1882 H 0 0 0 0 0 0 0.2289 -0.2956 -0.9444 H 0 0 0 0 0 0 -1.5263 0.3576 0.6684 H 0 0 0 0 0 0 -1.2966 -0.1605 3.1036 H 0 0 0 0 0 0 4.5090 -1.1122 6.7646 H 0 0 0 0 0 0 5.2941 -1.2553 5.2111 H 0 0 0 0 0 0 1.9956 3.6537 2.4113 H 0 0 0 0 0 0 -0.0124 4.6172 3.5240 H 0 0 0 0 0 0 -0.7647 3.7276 5.7216 H 0 0 0 0 0 0 0.4715 1.8752 6.8111 H 0 0 0 0 0 0 1.0697 -1.5489 4.0607 N 0 3 0 0 0 0 0.6191 -1.4065 4.9548 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 41 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 25 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC04492782 > -10.026 > 0.000132784 > 1 > ZINC04492782-2679 $$$$ ZINC04492782 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.1882 1.1696 0.1147 C 0 0 0 0 0 0 -0.0285 -0.1495 -0.0658 C 0 0 0 0 0 0 1.3107 -0.8548 -0.0282 C 0 0 0 0 0 0 1.4285 -1.7470 1.1327 N 0 0 0 0 0 0 0.9364 -3.0514 1.0543 C 0 0 0 0 0 0 0.3088 -3.7581 0.0308 C 0 0 0 0 0 0 -0.0602 -5.0925 0.3079 C 0 0 0 0 0 0 0.1964 -5.6781 1.5667 C 0 0 0 0 0 0 0.8312 -4.9529 2.6013 C 0 0 0 0 0 0 1.1905 -3.6353 2.3158 C 0 0 0 0 0 0 1.9503 -1.5134 2.3665 C 0 0 0 0 0 0 2.6692 -0.0002 2.9107 S 0 0 0 0 0 0 2.9118 -0.1761 4.7054 C 0 0 0 0 0 0 3.5356 1.0020 5.4274 C 0 0 0 0 0 0 3.8365 0.8868 6.6841 N 0 0 0 0 0 0 3.4810 2.1461 3.6755 H 0 0 0 0 0 0 4.4106 1.9953 7.3238 C 0 0 0 0 0 0 4.7303 1.9835 8.5113 O 0 0 0 0 0 0 4.6442 3.2570 6.5110 C 0 0 0 0 0 0 5.2170 4.4156 7.0792 C 0 0 0 0 0 0 5.4160 5.5640 6.2866 C 0 0 0 0 0 0 5.0450 5.5603 4.9269 C 0 0 0 0 0 0 4.4728 4.4091 4.3509 C 0 0 0 0 0 0 4.2745 3.2620 5.1456 C 0 0 0 0 0 0 3.7343 2.1360 4.6540 N 0 0 0 0 0 0 0.6536 1.8210 0.3017 H 0 0 0 0 0 0 -1.1689 1.6228 0.0762 H 0 0 0 0 0 0 -0.9003 -0.7615 -0.2508 H 0 0 0 0 0 0 1.4693 -1.4208 -0.9469 H 0 0 0 0 0 0 2.1187 -0.1228 0.0234 H 0 0 0 0 0 0 0.1091 -3.3132 -0.9349 H 0 0 0 0 0 0 -0.5502 -5.6778 -0.4632 H 0 0 0 0 0 0 -0.1029 -6.7067 1.7384 H 0 0 0 0 0 0 1.0187 -5.4170 3.5606 H 0 0 0 0 0 0 1.9444 -0.3816 5.1655 H 0 0 0 0 0 0 3.5400 -1.0495 4.8832 H 0 0 0 0 0 0 5.5053 4.4290 8.1210 H 0 0 0 0 0 0 5.8548 6.4499 6.7240 H 0 0 0 0 0 0 5.2011 6.4448 4.3260 H 0 0 0 0 0 0 4.1941 4.4230 3.3074 H 0 0 0 0 0 0 1.8160 -2.6559 3.0926 N 0 3 0 0 0 0 2.1364 -2.7423 4.0457 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 41 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 25 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC04492782 > 10.8274 > 7.37041e-05 > 1 > ZINC04492782-2680 $$$$ ZINC04494960 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.0038 3.6139 0.0388 C 0 0 0 0 0 0 -0.8742 3.4530 -0.8639 N 0 0 0 0 0 0 -0.4824 4.4040 -1.7930 C 0 0 0 0 0 0 0.6015 3.9268 -2.4719 C 0 0 0 0 0 0 0.8948 2.6366 -1.9535 C 0 0 0 0 0 0 -0.0056 2.3639 -0.9560 C 0 0 0 0 0 0 -0.1341 1.1500 -0.1066 C 0 0 0 0 0 0 -1.2122 0.8198 0.3852 O 0 0 0 0 0 0 1.0368 0.5355 0.0963 N 0 0 0 0 0 0 1.3245 -0.5662 0.8086 C 0 0 0 0 0 0 0.5145 -1.2628 1.4150 O 0 0 0 0 0 0 2.8030 -0.9600 0.8417 C 0 0 0 0 0 0 3.5728 0.0284 0.1633 O 0 0 0 0 0 0 4.9027 -0.0968 0.0707 C 0 0 0 0 0 0 5.5449 -1.0382 0.5323 O 0 0 0 0 0 0 5.5272 1.0105 -0.6502 C 0 0 0 0 0 0 6.8541 1.1945 -0.9582 C 0 0 0 0 0 0 7.0898 2.4017 -1.6845 C 0 0 0 0 0 0 5.9487 3.1113 -1.8996 C 0 0 0 0 0 0 4.5390 2.3366 -1.2362 S 0 0 0 0 0 0 5.9400 4.3638 -2.6265 C 0 0 0 0 0 0 4.8124 5.2083 -2.7105 C 0 0 0 0 0 0 4.8830 6.4057 -3.4486 C 0 0 0 0 0 0 6.0773 6.7578 -4.1071 C 0 0 0 0 0 0 7.2032 5.9151 -4.0245 C 0 0 0 0 0 0 7.1471 4.7222 -3.2771 C 0 0 0 0 0 0 8.2654 3.9058 -3.2436 O 0 0 0 0 0 0 8.3979 2.9642 -2.1638 C 0 0 0 0 0 0 -1.6895 3.4374 1.0679 H 0 0 0 0 0 0 -2.4085 4.6236 -0.0325 H 0 0 0 0 0 0 -2.7891 2.9036 -0.2225 H 0 0 0 0 0 0 -1.0178 5.3382 -1.8938 H 0 0 0 0 0 0 1.1195 4.4451 -3.2668 H 0 0 0 0 0 0 1.6815 1.9775 -2.2904 H 0 0 0 0 0 0 1.8299 0.9768 -0.3364 H 0 0 0 0 0 0 3.1234 -1.0527 1.8811 H 0 0 0 0 0 0 2.9226 -1.9363 0.3684 H 0 0 0 0 0 0 7.6464 0.5107 -0.6883 H 0 0 0 0 0 0 3.8910 4.9443 -2.2130 H 0 0 0 0 0 0 4.0193 7.0519 -3.5128 H 0 0 0 0 0 0 6.1304 7.6731 -4.6788 H 0 0 0 0 0 0 8.1163 6.1826 -4.5354 H 0 0 0 0 0 0 8.9115 3.4620 -1.3408 H 0 0 0 0 0 0 9.0561 2.1610 -2.4952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 28 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC04494960 > -13.607 > 0.000117251 > 1 > ZINC04494960-2681 $$$$ ZINC04494997 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.7181 -3.6045 3.1725 C 0 0 0 0 0 0 -2.5508 -3.2553 1.6834 C 0 0 1 0 0 0 -3.4422 -2.7039 1.3762 H 0 0 0 0 0 0 -1.3141 -2.3695 1.4146 C 0 0 0 0 0 0 -0.4504 -2.2458 2.2818 O 0 0 0 0 0 0 -1.2647 -1.7677 0.2145 N 0 0 0 0 0 0 -0.2776 -0.9096 -0.3391 C 0 0 0 0 0 0 0.7528 -0.2829 0.4044 C 0 0 0 0 0 0 1.6790 0.5606 -0.2407 C 0 0 0 0 0 0 1.5825 0.7904 -1.6265 C 0 0 0 0 0 0 0.5541 0.1777 -2.3675 C 0 0 0 0 0 0 -0.3716 -0.6653 -1.7247 C 0 0 0 0 0 0 -1.3628 -1.2463 -2.4424 F 0 0 0 0 0 0 -2.4495 -4.4850 0.9645 O 0 0 0 0 0 0 -2.7684 -4.5631 -0.3441 C 0 0 0 0 0 0 -3.1654 -3.6074 -1.0131 O 0 0 0 0 0 0 -2.5924 -5.8955 -0.9159 C 0 0 0 0 0 0 -2.8181 -6.3031 -2.2089 C 0 0 0 0 0 0 -2.5308 -7.6869 -2.4105 C 0 0 0 0 0 0 -2.1067 -8.3012 -1.2726 C 0 0 0 0 0 0 -2.0266 -7.2165 0.0891 S 0 0 0 0 0 0 -1.7473 -9.7041 -1.2406 C 0 0 0 0 0 0 -1.4815 -10.4135 -0.0502 C 0 0 0 0 0 0 -1.1283 -11.7759 -0.1052 C 0 0 0 0 0 0 -1.0355 -12.4297 -1.3491 C 0 0 0 0 0 0 -1.3001 -11.7228 -2.5385 C 0 0 0 0 0 0 -1.6678 -10.3637 -2.4929 C 0 0 0 0 0 0 -1.8927 -9.6971 -3.6858 O 0 0 0 0 0 0 -2.6891 -8.4993 -3.6638 C 0 0 0 0 0 0 -1.8739 -4.1910 3.5378 H 0 0 0 0 0 0 -2.7840 -2.7033 3.7829 H 0 0 0 0 0 0 -3.6243 -4.1864 3.3385 H 0 0 0 0 0 0 -2.0001 -2.0328 -0.4330 H 0 0 0 0 0 0 0.8532 -0.4280 1.4692 H 0 0 0 0 0 0 2.4644 1.0325 0.3326 H 0 0 0 0 0 0 2.2937 1.4374 -2.1197 H 0 0 0 0 0 0 0.4701 0.3515 -3.4299 H 0 0 0 0 0 0 -3.1754 -5.6596 -3.0002 H 0 0 0 0 0 0 -1.5451 -9.9180 0.9069 H 0 0 0 0 0 0 -0.9238 -12.3173 0.8072 H 0 0 0 0 0 0 -0.7580 -13.4731 -1.3927 H 0 0 0 0 0 0 -1.2220 -12.2230 -3.4925 H 0 0 0 0 0 0 -3.7337 -8.7843 -3.7915 H 0 0 0 0 0 0 -2.4249 -7.9025 -4.5369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 29 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC04494997 > 2_S_14_4_1_3 > 3.57209 > 0.000108645 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC04494997-2682 $$$$ ZINC04496457 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.8307 -1.8863 0.0869 C 0 0 0 0 0 0 2.1152 -0.3985 0.0941 C 0 0 0 0 0 0 1.0568 0.5257 -0.0232 C 0 0 0 0 0 0 1.3200 1.9097 -0.0194 C 0 0 0 0 0 0 2.6469 2.3756 0.0990 C 0 0 0 0 0 0 3.7032 1.4519 0.2174 C 0 0 0 0 0 0 3.4401 0.0684 0.2134 C 0 0 0 0 0 0 3.0252 4.1027 0.1090 S 0 0 0 0 0 0 1.5386 5.0128 -0.4340 C 0 0 0 0 0 0 1.7389 6.5171 -0.6356 C 0 0 0 0 0 0 0.7821 7.1990 -0.9951 O 0 0 0 0 0 0 2.9681 6.9987 -0.4020 N 0 0 0 0 0 0 3.4245 8.3270 -0.5096 C 0 0 0 0 0 0 4.7004 8.5857 -0.2266 N 0 0 0 0 0 0 5.0349 9.9406 -0.3711 C 0 0 0 0 0 0 3.9541 10.6929 -0.7740 C 0 0 0 0 0 0 2.5045 9.7477 -0.9850 S 0 0 0 0 0 0 6.4082 10.3925 -0.0994 C 0 0 0 0 0 0 6.8144 11.7077 -0.4593 C 0 0 0 0 0 0 8.1277 12.1650 -0.2030 C 0 0 0 0 0 0 9.0186 11.2788 0.4197 C 0 0 0 0 0 0 8.6373 10.0026 0.7738 C 0 0 0 0 0 0 7.3400 9.5262 0.5294 C 0 0 0 0 0 0 9.6824 9.3613 1.3556 O 0 0 0 0 0 0 10.7445 10.2804 1.3565 C 0 0 0 0 0 0 10.3145 11.4807 0.7667 O 0 0 0 0 0 0 1.8570 -2.2694 -0.9335 H 0 0 0 0 0 0 2.5712 -2.4277 0.6764 H 0 0 0 0 0 0 0.8474 -2.0975 0.5083 H 0 0 0 0 0 0 0.0380 0.1778 -0.1156 H 0 0 0 0 0 0 0.4913 2.5942 -0.1040 H 0 0 0 0 0 0 4.7197 1.8053 0.3101 H 0 0 0 0 0 0 4.2599 -0.6298 0.3022 H 0 0 0 0 0 0 1.1884 4.5898 -1.3760 H 0 0 0 0 0 0 0.7452 4.8724 0.3002 H 0 0 0 0 0 0 3.6533 6.3170 -0.1112 H 0 0 0 0 0 0 3.9158 11.7543 -0.9575 H 0 0 0 0 0 0 6.1208 12.3780 -0.9428 H 0 0 0 0 0 0 8.4398 13.1618 -0.4766 H 0 0 0 0 0 0 7.0688 8.5221 0.8197 H 0 0 0 0 0 0 11.0631 10.4699 2.3821 H 0 0 0 0 0 0 11.5812 9.8724 0.7882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04496457 > -8.91322 > 0.000100948 > 1 > ZINC04496457-2683 $$$$ ZINC04497319 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.1328 5.7073 -1.1102 C 0 0 0 0 0 0 -2.3934 5.1263 -0.8914 C 0 0 0 0 0 0 -2.4908 3.8329 -0.3443 C 0 0 0 0 0 0 -1.3289 3.0937 -0.0003 C 0 0 0 0 0 0 -0.0600 3.6946 -0.2335 C 0 0 0 0 0 0 0.0314 4.9909 -0.7820 C 0 0 0 0 0 0 1.1274 3.0036 0.0780 C 0 0 0 0 0 0 1.0703 1.7116 0.6242 C 0 0 0 0 0 0 -0.1765 1.1063 0.8581 C 0 0 0 0 0 0 -1.3835 1.7775 0.5494 C 0 0 0 0 0 0 -2.6783 1.0689 0.8400 C 0 0 0 0 0 0 -3.5944 1.5985 1.4645 O 0 0 0 0 0 0 -2.7538 -0.1767 0.3543 N 0 0 0 0 0 0 -3.9130 -1.0548 0.5051 C 0 0 2 0 0 0 -4.8344 -0.4710 0.4338 H 0 0 0 0 0 0 -3.9132 -1.8146 1.8344 C 0 0 0 0 0 0 -4.3478 -3.2166 1.4438 C 0 0 0 0 0 0 -4.5762 -4.0721 2.2969 O 0 0 0 0 0 0 -4.4128 -3.3618 0.1039 N 0 0 0 0 0 0 -3.9431 -2.1522 -0.5681 C 0 0 0 0 0 0 -4.7904 -4.5358 -0.6317 C 0 0 0 0 0 0 -5.6187 -5.5431 -0.0729 C 0 0 0 0 0 0 -5.9830 -6.6776 -0.8242 C 0 0 0 0 0 0 -5.5314 -6.8232 -2.1483 C 0 0 0 0 0 0 -4.7182 -5.8304 -2.7207 C 0 0 0 0 0 0 -4.3540 -4.6962 -1.9710 C 0 0 0 0 0 0 -4.2838 -5.9632 -3.9955 F 0 0 0 0 0 0 -1.0586 6.7007 -1.5285 H 0 0 0 0 0 0 -3.2910 5.6734 -1.1409 H 0 0 0 0 0 0 -3.4813 3.4308 -0.1944 H 0 0 0 0 0 0 0.9971 5.4436 -0.9540 H 0 0 0 0 0 0 2.0887 3.4645 -0.0972 H 0 0 0 0 0 0 1.9834 1.1891 0.8710 H 0 0 0 0 0 0 -0.2011 0.1199 1.2990 H 0 0 0 0 0 0 -1.9576 -0.5000 -0.1731 H 0 0 0 0 0 0 -2.9226 -1.8689 2.2866 H 0 0 0 0 0 0 -4.6005 -1.3759 2.5584 H 0 0 0 0 0 0 -4.5996 -1.8765 -1.3950 H 0 0 0 0 0 0 -2.9472 -2.3425 -0.9713 H 0 0 0 0 0 0 -5.9993 -5.4643 0.9352 H 0 0 0 0 0 0 -6.6125 -7.4363 -0.3822 H 0 0 0 0 0 0 -5.8081 -7.6915 -2.7279 H 0 0 0 0 0 0 -3.7254 -3.9628 -2.4513 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 M END > ZINC04497319 > 14_R_13_20_16_15 > 38.2637 > 0.000118916 > 1 > 14_R_13_20_16_15 > 14_R_13_20_16_15 > ZINC04497319-2684 $$$$ ZINC04497523 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 7.4879 12.1771 -3.0000 C 0 0 0 0 0 0 6.4060 11.7043 -3.7734 C 0 0 0 0 0 0 5.6856 10.5706 -3.3493 C 0 0 0 0 0 0 6.0698 9.9379 -2.1567 C 0 0 0 0 0 0 7.1496 10.3834 -1.3547 C 0 0 0 0 0 0 7.8558 11.5231 -1.8027 C 0 0 0 0 0 0 7.2121 9.4817 -0.2451 C 0 0 0 0 0 0 6.2019 8.5654 -0.4234 C 0 0 0 0 0 0 5.4966 8.8260 -1.5781 O 0 0 0 0 0 0 5.7991 7.4137 0.4055 C 0 0 0 0 0 0 6.3905 7.1364 1.4461 O 0 0 0 0 0 0 4.7611 6.7122 -0.0598 N 0 0 0 0 0 0 4.1838 5.5360 0.5866 C 0 0 2 0 0 0 4.2272 5.6487 1.6729 H 0 0 0 0 0 0 4.8941 4.2369 0.1976 C 0 0 0 0 0 0 3.7532 3.2557 -0.0092 C 0 0 0 0 0 0 3.9699 2.0619 -0.2087 O 0 0 0 0 0 0 2.5534 3.8713 0.0380 N 0 0 0 0 0 0 2.7219 5.3164 0.1727 C 0 0 0 0 0 0 1.2565 3.2725 -0.1071 C 0 0 0 0 0 0 1.0225 1.9026 0.1781 C 0 0 0 0 0 0 -0.2636 1.3455 0.0396 C 0 0 0 0 0 0 -1.3395 2.1468 -0.3799 C 0 0 0 0 0 0 -1.1276 3.5084 -0.6577 C 0 0 0 0 0 0 0.1578 4.0677 -0.5196 C 0 0 0 0 0 0 -2.9143 1.4648 -0.5486 Cl 0 0 0 0 0 0 8.0401 13.0478 -3.3276 H 0 0 0 0 0 0 6.1322 12.2115 -4.6888 H 0 0 0 0 0 0 4.8554 10.1900 -3.9236 H 0 0 0 0 0 0 8.6856 11.8945 -1.2204 H 0 0 0 0 0 0 7.9100 9.5024 0.5783 H 0 0 0 0 0 0 4.3741 7.0556 -0.9273 H 0 0 0 0 0 0 5.5755 3.8914 0.9756 H 0 0 0 0 0 0 5.4507 4.3267 -0.7357 H 0 0 0 0 0 0 2.5066 5.7832 -0.7898 H 0 0 0 0 0 0 2.0361 5.7293 0.9142 H 0 0 0 0 0 0 1.8164 1.2536 0.5170 H 0 0 0 0 0 0 -0.4253 0.3002 0.2585 H 0 0 0 0 0 0 -1.9554 4.1237 -0.9783 H 0 0 0 0 0 0 0.2780 5.1159 -0.7473 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC04497523 > 13_R_12_19_15_14 > 19.8477 > 0.00010342 > 1 > 13_R_12_19_15_14 > 13_R_12_19_15_14 > ZINC04497523-2685 $$$$ ZINC04501002 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.3443 -2.4732 1.1307 C 0 0 0 0 0 0 2.8425 -2.0644 -0.2440 C 0 0 0 0 0 0 3.2882 -2.7669 -1.3838 C 0 0 0 0 0 0 2.8355 -2.4031 -2.6667 C 0 0 0 0 0 0 1.9332 -1.3336 -2.8195 C 0 0 0 0 0 0 1.4834 -0.6267 -1.6885 C 0 0 0 0 0 0 1.9364 -0.9871 -0.4021 C 0 0 0 0 0 0 1.4687 -0.2655 0.7132 N 0 0 0 0 0 0 0.3307 -0.4767 1.3780 C 0 0 0 0 0 0 0.1722 0.3737 2.3941 N 0 0 0 0 0 0 1.3005 1.1918 2.3657 N 0 0 0 0 0 0 2.0486 0.7701 1.3364 C 0 0 0 0 0 0 3.5950 1.4566 0.8372 S 0 0 0 0 0 0 3.7640 2.7439 2.1232 C 0 0 0 0 0 0 5.0422 3.5783 2.0313 C 0 0 0 0 0 0 5.2185 4.4853 2.8395 O 0 0 0 0 0 0 5.8984 3.2600 1.0443 N 0 0 0 0 0 0 7.1514 3.8358 0.6939 C 0 0 0 0 0 0 7.6900 3.4816 -0.5618 C 0 0 0 0 0 0 8.9317 3.9966 -0.9813 C 0 0 0 0 0 0 9.6545 4.8697 -0.1436 C 0 0 0 0 0 0 9.1293 5.2213 1.1159 C 0 0 0 0 0 0 7.8873 4.7071 1.5347 C 0 0 0 0 0 0 9.8236 6.0530 1.9289 F 0 0 0 0 0 0 10.9916 5.4296 -0.5850 C 0 0 0 0 0 0 2.5086 -2.6865 1.7978 H 0 0 0 0 0 0 3.9669 -3.3666 1.0793 H 0 0 0 0 0 0 3.9405 -1.6734 1.5709 H 0 0 0 0 0 0 3.9812 -3.5898 -1.2816 H 0 0 0 0 0 0 3.1815 -2.9458 -3.5350 H 0 0 0 0 0 0 1.5870 -1.0549 -3.8044 H 0 0 0 0 0 0 0.7928 0.1954 -1.8129 H 0 0 0 0 0 0 -0.3807 -1.2504 1.1273 H 0 0 0 0 0 0 2.9105 3.4207 2.0680 H 0 0 0 0 0 0 3.7349 2.2748 3.1074 H 0 0 0 0 0 0 5.5620 2.5169 0.4484 H 0 0 0 0 0 0 7.1523 2.8138 -1.2196 H 0 0 0 0 0 0 9.3251 3.7179 -1.9480 H 0 0 0 0 0 0 7.5291 4.9951 2.5108 H 0 0 0 0 0 0 11.7744 5.1216 0.1087 H 0 0 0 0 0 0 11.2631 5.0863 -1.5832 H 0 0 0 0 0 0 10.9565 6.5194 -0.5955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04501002 > 7.38171 > 5.39276e-05 > 1 > ZINC04501002-2686 $$$$ ZINC04501197 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.4848 -0.7882 0.2838 C 0 0 0 0 0 0 3.4155 -0.3071 -0.6830 C 0 0 0 0 0 0 3.7212 -0.1998 -2.0562 C 0 0 0 0 0 0 2.7469 0.2448 -2.9703 C 0 0 0 0 0 0 1.4585 0.5857 -2.5174 C 0 0 0 0 0 0 1.1449 0.4848 -1.1488 C 0 0 0 0 0 0 2.1197 0.0429 -0.2299 C 0 0 0 0 0 0 1.7841 -0.0387 1.1358 N 0 0 0 0 0 0 1.1514 -1.0426 1.7468 C 0 0 0 0 0 0 1.0062 -0.8274 3.0565 N 0 0 0 0 0 0 1.5899 0.4176 3.2910 N 0 0 0 0 0 0 2.0408 0.8494 2.1055 C 0 0 0 0 0 0 2.8735 2.3727 1.8219 S 0 0 0 0 0 0 3.8010 2.4725 3.3903 C 0 0 0 0 0 0 5.1345 3.2092 3.2704 C 0 0 0 0 0 0 5.6278 3.7288 4.2678 O 0 0 0 0 0 0 5.6969 3.2070 2.0515 N 0 0 0 0 0 0 6.9236 3.7500 1.5860 C 0 0 0 0 0 0 7.7379 4.6284 2.3413 C 0 0 0 0 0 0 8.9321 5.1359 1.7938 C 0 0 0 0 0 0 9.3233 4.7750 0.4908 C 0 0 0 0 0 0 8.5170 3.9064 -0.2684 C 0 0 0 0 0 0 7.3200 3.3978 0.2740 C 0 0 0 0 0 0 6.3183 2.2967 -0.6891 S 0 0 0 0 0 0 6.1623 3.0557 -2.3276 C 0 0 0 0 0 0 4.1279 -1.6415 0.8610 H 0 0 0 0 0 0 5.3890 -1.0941 -0.2430 H 0 0 0 0 0 0 4.7584 0.0075 0.9766 H 0 0 0 0 0 0 4.7085 -0.4536 -2.4151 H 0 0 0 0 0 0 2.9893 0.3254 -4.0204 H 0 0 0 0 0 0 0.7118 0.9287 -3.2189 H 0 0 0 0 0 0 0.1565 0.7562 -0.8063 H 0 0 0 0 0 0 0.8049 -1.9335 1.2434 H 0 0 0 0 0 0 3.1779 2.9509 4.1465 H 0 0 0 0 0 0 4.0253 1.4690 3.7530 H 0 0 0 0 0 0 5.1646 2.7221 1.3405 H 0 0 0 0 0 0 7.4659 4.9336 3.3402 H 0 0 0 0 0 0 9.5478 5.8044 2.3785 H 0 0 0 0 0 0 10.2422 5.1629 0.0753 H 0 0 0 0 0 0 8.8269 3.6254 -1.2633 H 0 0 0 0 0 0 5.4701 2.4788 -2.9412 H 0 0 0 0 0 0 5.7785 4.0723 -2.2394 H 0 0 0 0 0 0 7.1258 3.0882 -2.8356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC04501197 > -0.534449 > 0.000111744 > 1 > ZINC04501197-2687 $$$$ ZINC04501939 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -5.5391 -7.0450 3.0479 C 0 0 0 0 0 0 -6.1821 -6.1860 1.9953 C 0 0 0 0 0 0 -6.1876 -6.4897 0.6494 C 0 0 0 0 0 0 -7.0294 -5.2794 -0.2926 S 0 0 0 0 0 0 -7.3628 -4.3609 1.1391 C 0 0 0 0 0 0 -6.8668 -4.9545 2.2672 C 0 0 0 0 0 0 -7.1091 -4.2820 3.5837 C 0 0 0 0 0 0 -6.8565 -4.7880 4.6762 O 0 0 0 0 0 0 -7.6940 -3.0747 3.4791 N 0 0 0 0 0 0 -7.7240 -2.2662 2.2486 C 0 0 2 0 0 0 -8.5304 -1.5385 2.3512 H 0 0 0 0 0 0 -8.0593 -3.1573 1.1381 N 0 0 0 0 0 0 -6.4259 -1.4877 1.9988 C 0 0 0 0 0 0 -5.4957 -1.2452 3.0360 C 0 0 0 0 0 0 -4.3172 -0.5163 2.7861 C 0 0 0 0 0 0 -4.0395 -0.0060 1.5041 C 0 0 0 0 0 0 -4.9738 -0.2354 0.4653 C 0 0 0 0 0 0 -6.1532 -0.9642 0.7150 C 0 0 0 0 0 0 -2.8617 0.6924 1.3535 O 0 0 0 0 0 0 -2.5409 1.2087 0.0676 C 0 0 0 0 0 0 -1.2039 1.9285 0.0546 C 0 0 0 0 0 0 -0.1865 1.5693 0.9647 C 0 0 0 0 0 0 1.0584 2.2282 0.9342 C 0 0 0 0 0 0 1.2941 3.2454 -0.0107 C 0 0 0 0 0 0 0.2854 3.6017 -0.9265 C 0 0 0 0 0 0 -0.9595 2.9426 -0.8956 C 0 0 0 0 0 0 -5.5854 -7.6776 -0.0272 C 0 0 0 0 0 0 -6.2853 -7.4426 3.7361 H 0 0 0 0 0 0 -5.0006 -7.8923 2.6252 H 0 0 0 0 0 0 -4.8249 -6.4712 3.6390 H 0 0 0 0 0 0 -7.9416 -2.6227 4.3435 H 0 0 0 0 0 0 -8.2460 -2.7229 0.2460 H 0 0 0 0 0 0 -5.6669 -1.6163 4.0353 H 0 0 0 0 0 0 -3.6136 -0.3458 3.5880 H 0 0 0 0 0 0 -4.8105 0.1366 -0.5342 H 0 0 0 0 0 0 -6.8492 -1.1217 -0.0945 H 0 0 0 0 0 0 -3.3169 1.9061 -0.2520 H 0 0 0 0 0 0 -2.4913 0.3982 -0.6611 H 0 0 0 0 0 0 -0.3609 0.7873 1.6900 H 0 0 0 0 0 0 1.8318 1.9515 1.6360 H 0 0 0 0 0 0 2.2490 3.7506 -0.0337 H 0 0 0 0 0 0 0.4669 4.3802 -1.6533 H 0 0 0 0 0 0 -1.7276 3.2190 -1.6032 H 0 0 0 0 0 0 -5.7763 -7.6607 -1.1005 H 0 0 0 0 0 0 -4.5053 -7.7001 0.1188 H 0 0 0 0 0 0 -6.0024 -8.6029 0.3705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04501939 > 10_R_12_9_13_11 > -3.59713 > 0.0001273 > 1 > 10_R_12_9_13_11 > 10_R_12_9_13_11 > ZINC04501939-2688 $$$$ ZINC04510175 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.7901 8.2041 13.4612 C 0 0 0 0 0 0 2.0474 7.6403 12.0792 C 0 0 0 0 0 0 0.9669 7.2985 11.2408 C 0 0 0 0 0 0 1.2068 6.7722 9.9569 C 0 0 0 0 0 0 2.5283 6.5876 9.4991 C 0 0 0 0 0 0 3.6074 6.9186 10.3434 C 0 0 0 0 0 0 3.3686 7.4457 11.6274 C 0 0 0 0 0 0 2.7760 6.0756 8.2819 N 0 0 0 0 0 0 2.3232 6.3725 7.0092 C 0 0 0 0 0 0 2.8130 5.7809 5.9228 N 0 0 0 0 0 0 2.2204 6.2495 4.7463 C 0 0 0 0 0 0 1.2791 7.2252 4.9682 C 0 0 0 0 0 0 1.0976 7.5882 6.6623 S 0 0 0 0 0 0 2.6394 5.6834 3.4239 C 0 0 0 0 0 0 1.1729 5.0975 2.5251 S 0 0 0 0 0 0 1.9756 4.4236 1.1083 C 0 0 0 0 0 0 3.2644 4.6004 0.7807 N 0 0 0 0 0 0 3.4693 3.9003 -0.4071 N 0 0 0 0 0 0 2.2859 3.3582 -0.7020 C 0 0 0 0 0 0 1.3497 3.6624 0.1992 N 0 0 0 0 0 0 0.0018 3.2545 0.1795 C 0 0 0 0 0 0 -0.3438 2.0082 0.7429 C 0 0 0 0 0 0 -1.6827 1.5742 0.7298 C 0 0 0 0 0 0 -2.6784 2.3843 0.1521 C 0 0 0 0 0 0 -2.3367 3.6285 -0.4120 C 0 0 0 0 0 0 -0.9972 4.0720 -0.4034 C 0 0 0 0 0 0 -0.6507 5.4202 -1.0120 C 0 0 0 0 0 0 1.7213 7.3962 14.1900 H 0 0 0 0 0 0 2.5951 8.8740 13.7649 H 0 0 0 0 0 0 0.8574 8.7685 13.4841 H 0 0 0 0 0 0 -0.0504 7.4340 11.5775 H 0 0 0 0 0 0 0.3692 6.5042 9.3301 H 0 0 0 0 0 0 4.6258 6.7798 10.0116 H 0 0 0 0 0 0 4.2051 7.6990 12.2621 H 0 0 0 0 0 0 3.6084 5.5101 8.2346 H 0 0 0 0 0 0 0.6777 7.7413 4.2364 H 0 0 0 0 0 0 3.3334 4.8524 3.5578 H 0 0 0 0 0 0 3.1542 6.4394 2.8303 H 0 0 0 0 0 0 2.1073 2.7469 -1.5748 H 0 0 0 0 0 0 0.4152 1.3836 1.1920 H 0 0 0 0 0 0 -1.9464 0.6214 1.1658 H 0 0 0 0 0 0 -3.7070 2.0524 0.1443 H 0 0 0 0 0 0 -3.1121 4.2413 -0.8490 H 0 0 0 0 0 0 0.1085 5.3089 -1.7865 H 0 0 0 0 0 0 -1.5240 5.8909 -1.4640 H 0 0 0 0 0 0 -0.2654 6.0937 -0.2459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04510175 > -11.0818 > 0.000121228 > 1 > ZINC04510175-2689 $$$$ ZINC04512162 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -7.1772 5.5910 -0.3761 C 0 0 0 0 0 0 -7.0875 4.4601 0.4777 O 0 0 0 0 0 0 -5.9702 3.6600 0.3830 C 0 0 0 0 0 0 -5.9191 2.5340 1.2274 C 0 0 0 0 0 0 -4.8153 1.6597 1.1994 C 0 0 0 0 0 0 -3.7311 1.9041 0.3306 C 0 0 0 0 0 0 -3.7844 3.0237 -0.5318 C 0 0 0 0 0 0 -4.8906 3.8966 -0.5036 C 0 0 0 0 0 0 -2.5663 0.9558 0.3052 C 0 0 0 0 0 0 -2.7315 -0.2419 0.5272 O 0 0 0 0 0 0 -1.3741 1.5465 0.1166 N 0 0 0 0 0 0 -0.0822 0.9633 0.0155 C 0 0 0 0 0 0 0.1418 -0.4046 -0.2551 C 0 0 0 0 0 0 1.4553 -0.8931 -0.3565 C 0 0 0 0 0 0 2.5606 -0.0349 -0.1962 C 0 0 0 0 0 0 2.3579 1.3410 0.0633 C 0 0 0 0 0 0 1.0273 1.8202 0.1614 C 0 0 0 0 0 0 3.4643 2.3267 0.2299 C 0 0 0 0 0 0 3.2077 3.5328 0.3058 O 0 0 0 0 0 0 4.8752 1.8538 0.3373 C 0 0 0 0 0 0 5.8679 2.8046 0.6872 C 0 0 0 0 0 0 7.2224 2.4386 0.8006 C 0 0 0 0 0 0 7.6087 1.1095 0.5617 C 0 0 0 0 0 0 6.6373 0.1556 0.2113 C 0 0 0 0 0 0 5.2787 0.5169 0.1000 C 0 0 0 0 0 0 4.1559 -0.7611 -0.3525 S 0 0 0 0 0 0 -7.1726 5.2984 -1.4270 H 0 0 0 0 0 0 -8.1146 6.1128 -0.1840 H 0 0 0 0 0 0 -6.3646 6.2949 -0.1921 H 0 0 0 0 0 0 -6.7400 2.3373 1.9016 H 0 0 0 0 0 0 -4.8002 0.7962 1.8502 H 0 0 0 0 0 0 -2.9868 3.2167 -1.2344 H 0 0 0 0 0 0 -4.8909 4.7387 -1.1784 H 0 0 0 0 0 0 -1.4148 2.5519 0.0856 H 0 0 0 0 0 0 -0.6740 -1.0984 -0.3955 H 0 0 0 0 0 0 1.6154 -1.9418 -0.5618 H 0 0 0 0 0 0 0.8543 2.8689 0.3598 H 0 0 0 0 0 0 5.5961 3.8346 0.8737 H 0 0 0 0 0 0 7.9634 3.1785 1.0691 H 0 0 0 0 0 0 8.6467 0.8209 0.6451 H 0 0 0 0 0 0 6.9368 -0.8661 0.0260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 26 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC04512162 > 17.7898 > 0.000105517 > 1 > ZINC04512162-2690 $$$$ ZINC04515786 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.4338 1.7035 1.5245 C 0 0 0 0 0 0 0.4376 2.2514 2.4870 C 0 0 0 0 0 0 -0.0173 3.5108 2.7621 C 0 0 0 0 0 0 -0.9781 3.3667 3.8017 C 0 0 0 0 0 0 -1.0421 2.0315 4.0873 C 0 0 0 0 0 0 -0.1802 1.3398 3.2887 O 0 0 0 0 0 0 -1.8255 1.2600 5.0426 C 0 0 0 0 0 0 -1.8056 -0.1457 5.2613 C 0 0 0 0 0 0 -2.7327 -0.3273 6.2461 C 0 0 0 0 0 0 -3.2395 0.9127 6.6081 N 0 0 0 0 0 0 -2.6930 1.8794 5.8378 N 0 0 0 0 0 0 -4.1922 1.2662 7.5888 C 0 0 0 0 0 0 -5.3642 1.9509 7.2128 C 0 0 0 0 0 0 -6.3390 2.2708 8.1782 C 0 0 0 0 0 0 -6.1465 1.9132 9.5364 C 0 0 0 0 0 0 -4.9613 1.2451 9.9037 C 0 0 0 0 0 0 -3.9842 0.9276 8.9412 C 0 0 0 0 0 0 -7.0489 2.1746 10.5427 O 0 0 0 0 0 0 -8.2237 2.9036 10.2175 C 0 0 0 0 0 0 -3.1058 -1.6632 6.7824 C 0 0 0 0 0 0 -2.3515 -2.6211 6.6171 O 0 0 0 0 0 0 -4.3098 -1.7492 7.3758 N 0 0 0 0 0 0 -4.9275 -2.8470 8.0307 C 0 0 0 0 0 0 -4.5713 -4.2001 7.8099 C 0 0 0 0 0 0 -5.2472 -5.2312 8.4914 C 0 0 0 0 0 0 -6.2846 -4.9239 9.3900 C 0 0 0 0 0 0 -6.6507 -3.5833 9.6060 C 0 0 0 0 0 0 -5.9780 -2.5494 8.9263 C 0 0 0 0 0 0 -6.9327 -5.9161 10.0428 F 0 0 0 0 0 0 0.9625 0.9944 0.8439 H 0 0 0 0 0 0 2.2345 1.1851 2.0522 H 0 0 0 0 0 0 1.8806 2.4993 0.9288 H 0 0 0 0 0 0 0.3009 4.4225 2.2778 H 0 0 0 0 0 0 -1.5581 4.1351 4.2912 H 0 0 0 0 0 0 -1.2151 -0.9007 4.7639 H 0 0 0 0 0 0 -5.5132 2.2287 6.1788 H 0 0 0 0 0 0 -7.2250 2.7923 7.8500 H 0 0 0 0 0 0 -4.8001 0.9795 10.9387 H 0 0 0 0 0 0 -3.0777 0.4225 9.2434 H 0 0 0 0 0 0 -7.9836 3.8893 9.8165 H 0 0 0 0 0 0 -8.8434 2.3623 9.5013 H 0 0 0 0 0 0 -8.8167 3.0512 11.1200 H 0 0 0 0 0 0 -4.8009 -0.8710 7.4423 H 0 0 0 0 0 0 -3.7893 -4.4761 7.1184 H 0 0 0 0 0 0 -4.9725 -6.2620 8.3238 H 0 0 0 0 0 0 -7.4496 -3.3525 10.2950 H 0 0 0 0 0 0 -6.2747 -1.5261 9.1082 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04515786 > 12.2585 > 9.16513e-05 > 1 > ZINC04515786-2691 $$$$ ZINC04517385 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.8526 -2.4152 -1.4107 C 0 0 0 0 0 0 1.4677 -1.9618 -0.9579 C 0 0 0 0 0 0 0.5596 -2.7882 -0.9660 O 0 0 0 0 0 0 1.2656 -0.5719 -0.5369 C 0 0 0 0 0 0 0.1413 0.0607 -0.0347 C 0 0 0 0 0 0 0.3601 1.4284 0.1967 N 0 0 0 0 0 0 1.5979 1.8170 -0.0949 C 0 0 0 0 0 0 2.6202 0.5259 -0.7005 S 0 0 0 0 0 0 1.9425 3.1674 0.1094 N 0 0 0 0 0 0 3.1127 3.7659 -0.1513 C 0 0 0 0 0 0 4.0826 3.2200 -0.6750 O 0 0 0 0 0 0 3.1427 5.2233 0.2097 C 0 0 0 0 0 0 2.2024 6.0911 -0.3940 C 0 0 0 0 0 0 2.2010 7.4685 -0.1015 C 0 0 0 0 0 0 3.1424 7.9945 0.8013 C 0 0 0 0 0 0 4.0814 7.1421 1.4109 C 0 0 0 0 0 0 4.0896 5.7625 1.1227 C 0 0 0 0 0 0 5.2698 4.7553 1.9725 S 0 0 0 0 0 0 6.7181 4.7406 0.8842 C 0 0 0 0 0 0 -1.1909 -0.4687 0.2793 C 0 0 0 0 0 0 -1.3456 -1.6139 1.0901 C 0 0 0 0 0 0 -2.6300 -2.1068 1.3936 C 0 0 0 0 0 0 -3.7719 -1.4524 0.8935 C 0 0 0 0 0 0 -3.6276 -0.3044 0.0911 C 0 0 0 0 0 0 -2.3418 0.1852 -0.2122 C 0 0 0 0 0 0 3.5868 -2.2434 -0.6240 H 0 0 0 0 0 0 2.8417 -3.4801 -1.6426 H 0 0 0 0 0 0 3.1572 -1.8730 -2.3053 H 0 0 0 0 0 0 1.2310 3.7398 0.5317 H 0 0 0 0 0 0 1.4839 5.7033 -1.1025 H 0 0 0 0 0 0 1.4815 8.1227 -0.5736 H 0 0 0 0 0 0 3.1448 9.0508 1.0289 H 0 0 0 0 0 0 4.7975 7.5470 2.1113 H 0 0 0 0 0 0 7.0913 5.7536 0.7345 H 0 0 0 0 0 0 7.5132 4.1376 1.3223 H 0 0 0 0 0 0 6.4620 4.3192 -0.0879 H 0 0 0 0 0 0 -0.4747 -2.1223 1.4768 H 0 0 0 0 0 0 -2.7372 -2.9886 2.0084 H 0 0 0 0 0 0 -4.7571 -1.8308 1.1253 H 0 0 0 0 0 0 -4.5022 0.2009 -0.2920 H 0 0 0 0 0 0 -2.2345 1.0679 -0.8256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC04517385 > -1.3963 > 5.08523e-05 > 1 > ZINC04517385-2692 $$$$ ZINC04518391 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.2665 0.4415 -2.2099 C 0 0 0 0 0 0 -1.9348 1.3978 -3.3525 C 0 0 0 0 0 0 -1.0712 2.5027 -3.1263 C 0 0 0 0 0 0 -0.7760 3.3860 -4.1926 C 0 0 0 0 0 0 -1.3188 3.1693 -5.4710 C 0 0 0 0 0 0 -2.1731 2.0765 -5.6941 C 0 0 0 0 0 0 -2.4875 1.1952 -4.6435 C 0 0 0 0 0 0 -3.5653 -0.1152 -4.9766 Cl 0 0 0 0 0 0 -0.5706 2.7098 -1.8100 N 0 0 0 0 0 0 0.5176 3.3795 -1.3925 C 0 0 0 0 0 0 1.2940 3.9787 -2.1318 O 0 0 0 0 0 0 0.7793 3.3708 0.1133 C 0 0 0 0 0 0 -0.0970 2.0481 1.0207 S 0 0 0 0 0 0 0.5080 2.3653 2.6509 C 0 0 0 0 0 0 1.2436 3.4330 2.9747 N 0 0 0 0 0 0 1.4766 3.3360 4.3274 N 0 0 0 0 0 0 0.8647 2.2154 4.7126 C 0 0 0 0 0 0 0.2372 1.5661 3.7077 N 0 0 0 0 0 0 -0.4906 0.3869 3.7560 N 0 0 0 0 0 0 -1.4662 0.0871 4.6923 C 0 0 0 0 0 0 -1.9389 -1.1641 4.4109 C 0 0 0 0 0 0 -1.2355 -1.6484 3.2715 C 0 0 0 0 0 0 -0.3511 -0.6807 2.8851 C 0 0 0 0 0 0 0.9041 1.7172 6.1211 C 0 0 0 0 0 0 -3.0277 0.8793 -1.5641 H 0 0 0 0 0 0 -2.6365 -0.5206 -2.5603 H 0 0 0 0 0 0 -1.3837 0.2242 -1.6086 H 0 0 0 0 0 0 -0.1400 4.2474 -4.0500 H 0 0 0 0 0 0 -1.0845 3.8481 -6.2780 H 0 0 0 0 0 0 -2.5962 1.9145 -6.6747 H 0 0 0 0 0 0 -1.0469 2.2144 -1.0707 H 0 0 0 0 0 0 1.8529 3.2658 0.2755 H 0 0 0 0 0 0 0.4888 4.3424 0.5142 H 0 0 0 0 0 0 -1.7485 0.7880 5.4647 H 0 0 0 0 0 0 -2.7128 -1.6785 4.9633 H 0 0 0 0 0 0 -1.3642 -2.6059 2.7865 H 0 0 0 0 0 0 0.3648 -0.6624 2.0750 H 0 0 0 0 0 0 1.0280 0.6344 6.1431 H 0 0 0 0 0 0 1.7427 2.1674 6.6531 H 0 0 0 0 0 0 -0.0156 1.9853 6.6397 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC04518391 > 2.30593 > 0.000171266 > 1 > ZINC04518391-2693 $$$$ ZINC04595593 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.2425 -2.3201 -4.1953 C 0 0 0 0 0 0 5.6584 -1.2762 -3.3484 C 0 0 0 0 0 0 4.8249 -0.8529 -2.2948 C 0 0 0 0 0 0 3.5727 -1.4556 -2.0664 C 0 0 0 0 0 0 3.1658 -2.5088 -2.9300 C 0 0 0 0 0 0 3.9951 -2.9381 -3.9871 C 0 0 0 0 0 0 1.9158 -3.1215 -2.7142 C 0 0 0 0 0 0 1.1187 -2.6653 -1.6506 C 0 0 0 0 0 0 1.6104 -1.6200 -0.8563 C 0 0 0 0 0 0 2.8001 -1.0251 -1.0479 N 0 0 0 0 0 0 0.6574 -1.0066 0.4910 S 0 0 0 0 0 0 1.6429 0.3432 1.2268 C 0 0 0 0 0 0 0.9982 1.0317 2.4292 C 0 0 0 0 0 0 1.5549 2.0094 2.9224 O 0 0 0 0 0 0 -0.1618 0.5112 2.8671 N 0 0 0 0 0 0 -1.0024 0.9108 3.9411 C 0 0 0 0 0 0 -2.2933 0.3467 3.9914 C 0 0 0 0 0 0 -3.1826 0.6825 5.0297 C 0 0 0 0 0 0 -2.7984 1.5835 6.0466 C 0 0 0 0 0 0 -1.5010 2.1402 6.0000 C 0 0 0 0 0 0 -0.6100 1.8085 4.9615 C 0 0 0 0 0 0 -3.6616 1.9005 7.0399 N 0 0 0 0 0 0 -3.2608 2.2947 8.3915 C 0 0 0 0 0 0 -3.6556 3.7561 8.6760 C 0 0 0 0 0 0 -5.0596 3.9143 8.4894 O 0 0 0 0 0 0 -5.4526 3.6024 7.1553 C 0 0 0 0 0 0 -5.0887 2.1415 6.8200 C 0 0 0 0 0 0 5.8820 -2.6461 -5.0051 H 0 0 0 0 0 0 6.6157 -0.7995 -3.5057 H 0 0 0 0 0 0 5.1415 -0.0525 -1.6440 H 0 0 0 0 0 0 3.6806 -3.7390 -4.6402 H 0 0 0 0 0 0 1.5732 -3.9245 -3.3496 H 0 0 0 0 0 0 0.1527 -3.1032 -1.4451 H 0 0 0 0 0 0 2.6109 -0.0525 1.5351 H 0 0 0 0 0 0 1.8376 1.0950 0.4615 H 0 0 0 0 0 0 -0.4865 -0.2622 2.3043 H 0 0 0 0 0 0 -2.6171 -0.3501 3.2326 H 0 0 0 0 0 0 -4.1590 0.2229 5.0467 H 0 0 0 0 0 0 -1.1730 2.8444 6.7487 H 0 0 0 0 0 0 0.3712 2.2573 4.9755 H 0 0 0 0 0 0 -3.7634 1.6403 9.1051 H 0 0 0 0 0 0 -2.1936 2.1470 8.5566 H 0 0 0 0 0 0 -3.1081 4.4408 8.0261 H 0 0 0 0 0 0 -3.4031 4.0206 9.7030 H 0 0 0 0 0 0 -4.9727 4.2887 6.4555 H 0 0 0 0 0 0 -6.5280 3.7526 7.0588 H 0 0 0 0 0 0 -5.3757 1.9357 5.7889 H 0 0 0 0 0 0 -5.6652 1.4612 7.4482 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC04595593 > -23.5345 > 0.000115658 > 1 > ZINC04595593-2694 $$$$ ZINC04595871 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -0.3148 1.5721 -1.1197 C 0 0 0 0 0 0 -0.2575 0.9797 0.1529 C 0 0 0 0 0 0 -0.1116 1.8108 1.2762 C 0 0 0 0 0 0 -0.0236 3.1526 1.1936 N 0 0 0 0 0 0 -0.0795 3.7198 -0.0372 C 0 0 0 0 0 0 -0.2240 2.9708 -1.2166 C 0 0 0 0 0 0 0.0225 5.2350 -0.0946 C 0 0 0 0 0 0 0.1731 5.7956 1.2303 N 0 0 0 0 0 0 0.2820 7.0752 1.6006 C 0 0 0 0 0 0 0.4155 7.4593 2.9542 C 0 0 0 0 0 0 0.4790 6.7289 4.2115 C 0 0 0 0 0 0 0.5998 7.5929 5.2768 C 0 0 0 0 0 0 0.6458 9.2770 4.8416 S 0 0 0 0 0 0 0.5035 8.8691 3.1413 C 0 0 0 0 0 0 0.4776 9.8151 2.1613 N 0 0 0 0 0 0 0.3543 9.3042 0.9337 C 0 0 0 0 0 0 0.2570 8.0078 0.6289 N 0 0 0 0 0 0 0.3202 10.2693 -0.1927 C 0 0 0 0 0 0 0.4142 11.6635 0.0235 C 0 0 0 0 0 0 0.3775 12.5435 -1.0755 C 0 0 0 0 0 0 0.2475 12.0023 -2.3638 C 0 0 0 0 0 0 0.1563 10.6809 -2.5965 N 0 0 0 0 0 0 0.1923 9.8424 -1.5357 C 0 0 0 0 0 0 0.6817 7.1674 6.7067 C 0 0 0 0 0 0 0.2055 5.7175 6.9014 C 0 0 0 0 0 0 0.7825 4.7869 5.8180 C 0 0 0 0 0 0 0.4001 5.2343 4.3926 C 0 0 0 0 0 0 -0.4265 0.9645 -2.0059 H 0 0 0 0 0 0 -0.3238 -0.0917 0.2692 H 0 0 0 0 0 0 -0.0641 1.3873 2.2686 H 0 0 0 0 0 0 -0.2645 3.4599 -2.1790 H 0 0 0 0 0 0 0.8762 5.5210 -0.7101 H 0 0 0 0 0 0 -0.8733 5.6438 -0.5635 H 0 0 0 0 0 0 0.1720 5.0600 1.9292 H 0 0 0 0 0 0 0.5140 12.0698 1.0193 H 0 0 0 0 0 0 0.4477 13.6115 -0.9328 H 0 0 0 0 0 0 0.2160 12.6471 -3.2297 H 0 0 0 0 0 0 0.1148 8.7954 -1.7888 H 0 0 0 0 0 0 1.7162 7.2568 7.0402 H 0 0 0 0 0 0 0.0965 7.8392 7.3356 H 0 0 0 0 0 0 0.4692 5.3643 7.8987 H 0 0 0 0 0 0 -0.8832 5.6880 6.8401 H 0 0 0 0 0 0 1.8698 4.7918 5.9077 H 0 0 0 0 0 0 0.4684 3.7558 5.9836 H 0 0 0 0 0 0 1.0437 4.7211 3.6769 H 0 0 0 0 0 0 -0.6162 4.9006 4.1779 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04595871 > -103.3 > 0.000106151 > 1 > ZINC04595871-2695 $$$$ ZINC04596002 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -0.6800 6.3187 0.0388 C 0 0 0 0 0 0 0.4420 5.4486 0.0256 O 0 0 0 0 0 0 0.2114 4.0906 0.0206 C 0 0 0 0 0 0 1.3411 3.2510 0.0075 C 0 0 0 0 0 0 1.1999 1.8499 0.0016 C 0 0 0 0 0 0 -0.0809 1.2529 0.0087 C 0 0 0 0 0 0 -1.2147 2.0957 0.0219 C 0 0 0 0 0 0 -1.0747 3.4979 0.0278 C 0 0 0 0 0 0 -0.2353 -0.2119 0.0027 C 0 0 0 0 0 0 -1.4001 -0.9471 0.0104 C 0 0 0 0 0 0 -1.1234 -2.6683 -0.0011 S 0 0 0 0 0 0 0.6026 -2.3377 -0.0163 C 0 0 0 0 0 0 0.8987 -1.0386 -0.0126 N 0 0 0 0 0 0 1.6509 -3.2735 -0.0313 N 0 0 0 0 0 0 1.5825 -4.6058 -0.0373 C 0 0 0 0 0 0 0.5517 -5.2783 -0.0305 O 0 0 0 0 0 0 2.9397 -5.2173 -0.0537 C 0 0 0 0 0 0 3.2027 -6.5585 -0.0628 C 0 0 0 0 0 0 4.5767 -6.6935 -0.0770 N 0 0 0 0 0 0 5.3691 -7.8018 -0.0902 C 0 0 0 0 0 0 6.7376 -7.6536 -0.1030 C 0 0 0 0 0 0 7.3168 -6.3618 -0.1025 C 0 0 0 0 0 0 6.5170 -5.2415 -0.0892 C 0 0 0 0 0 0 5.1063 -5.3773 -0.0759 C 0 0 0 0 0 0 4.1237 -4.4792 -0.0618 N 0 0 0 0 0 0 -0.3334 7.3521 0.0413 H 0 0 0 0 0 0 -1.3011 6.1816 -0.8473 H 0 0 0 0 0 0 -1.2870 6.1727 0.9333 H 0 0 0 0 0 0 2.3287 3.6883 0.0018 H 0 0 0 0 0 0 2.0879 1.2349 -0.0085 H 0 0 0 0 0 0 -2.2081 1.6754 0.0276 H 0 0 0 0 0 0 -1.9718 4.0972 0.0379 H 0 0 0 0 0 0 -2.4144 -0.5834 0.0222 H 0 0 0 0 0 0 2.6013 -2.9288 -0.0390 H 0 0 0 0 0 0 2.5395 -7.4090 -0.0603 H 0 0 0 0 0 0 4.8699 -8.7638 -0.0899 H 0 0 0 0 0 0 7.3745 -8.5345 -0.1136 H 0 0 0 0 0 0 8.3977 -6.2489 -0.1127 H 0 0 0 0 0 0 6.9393 -4.2438 -0.0886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 M END > ZINC04596002 > -23.4601 > 0.000150896 > 1 > ZINC04596002-2696 $$$$ ZINC04597916 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 0.5589 10.5138 1.6657 C 0 0 0 0 0 0 0.6604 10.0484 0.1987 C 0 0 0 0 0 0 -0.4515 10.7052 -0.6673 C 0 0 0 0 0 0 -1.8050 10.0734 -0.3972 C 0 0 0 0 0 0 -2.9946 10.8181 -0.5311 C 0 0 0 0 0 0 -4.2343 10.2102 -0.2593 C 0 0 0 0 0 0 -4.2820 8.8637 0.1485 C 0 0 0 0 0 0 -3.0916 8.1208 0.2788 C 0 0 0 0 0 0 -1.8391 8.7166 -0.0022 C 0 0 0 0 0 0 -0.5412 7.9873 0.1153 C 0 0 0 0 0 0 0.5871 8.5884 0.1634 N 0 0 0 0 0 0 -0.5942 6.4658 0.1314 C 0 0 0 0 0 0 0.9362 5.5865 -0.3190 S 0 0 0 0 0 0 0.5674 3.8736 -0.1716 C 0 0 0 0 0 0 1.5633 3.0201 -0.4552 N 0 0 0 0 0 0 1.2816 1.6971 -0.3445 C 0 0 0 0 0 0 2.1081 0.6529 -0.5728 N 0 0 0 0 0 0 1.3123 -0.4270 -0.3122 C 0 0 0 0 0 0 1.6819 -1.7821 -0.3968 C 0 0 0 0 0 0 0.7233 -2.7753 -0.0891 C 0 0 0 0 0 0 -0.5903 -2.4162 0.2988 C 0 0 0 0 0 0 -0.9613 -1.0564 0.3836 C 0 0 0 0 0 0 0.0162 -0.0964 0.0709 C 0 0 0 0 0 0 -0.0461 1.2904 0.0624 C 0 0 0 0 0 0 -1.0152 2.2303 0.3348 N 0 0 0 0 0 0 -1.9473 1.9699 0.6201 H 0 0 0 0 0 0 -0.6903 3.5308 0.2119 N 0 0 0 0 0 0 2.0396 10.4374 -0.3560 C 0 0 0 0 0 0 1.3338 10.0539 2.2801 H 0 0 0 0 0 0 0.6749 11.5947 1.7470 H 0 0 0 0 0 0 -0.4034 10.2566 2.1092 H 0 0 0 0 0 0 -0.4928 11.7808 -0.4914 H 0 0 0 0 0 0 -0.2334 10.5697 -1.7277 H 0 0 0 0 0 0 -2.9597 11.8536 -0.8379 H 0 0 0 0 0 0 -5.1481 10.7784 -0.3589 H 0 0 0 0 0 0 -5.2340 8.4001 0.3638 H 0 0 0 0 0 0 -3.1576 7.0929 0.6025 H 0 0 0 0 0 0 -1.3666 6.1314 -0.5611 H 0 0 0 0 0 0 -0.8925 6.1455 1.1295 H 0 0 0 0 0 0 2.6845 -2.0550 -0.6928 H 0 0 0 0 0 0 0.9981 -3.8185 -0.1511 H 0 0 0 0 0 0 -1.3121 -3.1869 0.5310 H 0 0 0 0 0 0 -1.9582 -0.7624 0.6776 H 0 0 0 0 0 0 2.1666 10.0908 -1.3823 H 0 0 0 0 0 0 2.1813 11.5183 -0.3520 H 0 0 0 0 0 0 2.8433 9.9967 0.2354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 27 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC04597916 > 52.9805 > 8.89542e-05 > 1 > ZINC04597916-2697 $$$$ ZINC04610752 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.4152 7.2508 -0.4574 C 0 0 0 0 0 0 1.1528 6.4474 -0.3199 C 0 0 0 0 0 0 1.2211 5.1705 -0.3780 N 0 0 0 0 0 0 -0.0223 4.6620 -0.2500 N 0 0 0 0 0 0 -0.9359 5.6373 -0.0753 C 0 0 0 0 0 0 -2.1463 5.4945 0.1108 O 0 0 0 0 0 0 -0.2094 6.8956 -0.1236 C 0 0 0 0 0 0 -0.7083 8.1551 -0.0135 C 0 0 0 0 0 0 0.1590 9.4145 -0.0507 C 0 0 0 0 0 0 -2.0729 8.3619 0.1768 N 0 0 0 0 0 0 -2.7049 9.5895 0.0108 N 0 0 0 0 0 0 -4.0303 9.6669 -0.1538 C 0 0 0 0 0 0 -4.7631 8.6795 -0.1303 O 0 0 0 0 0 0 -4.5913 11.0512 -0.2947 C 0 0 0 0 0 0 -3.8753 12.0686 -0.9703 C 0 0 0 0 0 0 -4.4296 13.3572 -1.1056 C 0 0 0 0 0 0 -5.7044 13.6344 -0.5756 C 0 0 0 0 0 0 -6.4287 12.6228 0.0824 C 0 0 0 0 0 0 -5.8762 11.3359 0.2174 C 0 0 0 0 0 0 -8.1543 12.9977 0.7887 Br 0 0 0 0 0 0 -0.2858 3.2562 -0.2662 C 0 0 0 0 0 0 0.7115 2.3634 0.1932 C 0 0 0 0 0 0 0.4971 0.9714 0.1721 C 0 0 0 0 0 0 -0.7155 0.4524 -0.3178 C 0 0 0 0 0 0 -1.7107 1.3275 -0.7907 C 0 0 0 0 0 0 -1.4966 2.7196 -0.7700 C 0 0 0 0 0 0 3.2618 6.6156 -0.7206 H 0 0 0 0 0 0 2.3176 8.0009 -1.2409 H 0 0 0 0 0 0 2.6608 7.7502 0.4791 H 0 0 0 0 0 0 0.5640 9.5651 -1.0515 H 0 0 0 0 0 0 -0.3557 10.3300 0.2341 H 0 0 0 0 0 0 0.9871 9.3232 0.6507 H 0 0 0 0 0 0 -2.7010 7.5538 0.1990 H 0 0 0 0 0 0 -2.1137 10.4036 0.0474 H 0 0 0 0 0 0 -2.9050 11.8672 -1.4018 H 0 0 0 0 0 0 -3.8818 14.1323 -1.6220 H 0 0 0 0 0 0 -6.1344 14.6200 -0.6785 H 0 0 0 0 0 0 -6.4425 10.5626 0.7179 H 0 0 0 0 0 0 1.6486 2.7430 0.5731 H 0 0 0 0 0 0 1.2647 0.3020 0.5323 H 0 0 0 0 0 0 -0.8814 -0.6153 -0.3339 H 0 0 0 0 0 0 -2.6412 0.9330 -1.1724 H 0 0 0 0 0 0 -2.2741 3.3657 -1.1508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04610752 > 35.1464 > 7.65745e-05 > 1 > ZINC04610752-2698 $$$$ ZINC04610757 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 6.3771 7.5583 -0.7785 C 0 0 0 0 0 0 5.9391 6.1467 -0.5074 C 0 0 0 0 0 0 6.7337 5.1850 -0.7944 N 0 0 0 0 0 0 6.1319 4.0169 -0.4872 N 0 0 0 0 0 0 4.9099 4.2191 0.0444 C 0 0 0 0 0 0 4.1316 3.3589 0.4617 O 0 0 0 0 0 0 4.6979 5.6572 0.0537 C 0 0 0 0 0 0 3.6027 6.3392 0.4814 C 0 0 0 0 0 0 3.4991 7.8652 0.4730 C 0 0 0 0 0 0 2.5009 5.6594 0.9956 N 0 0 0 0 0 0 1.2448 6.2319 1.1653 N 0 0 0 0 0 0 0.1619 5.4731 1.3690 C 0 0 0 0 0 0 0.2050 4.2440 1.3904 O 0 0 0 0 0 0 -1.1406 6.2122 1.4913 C 0 0 0 0 0 0 -2.3302 5.6160 1.0164 C 0 0 0 0 0 0 -3.5638 6.2867 1.1354 C 0 0 0 0 0 0 -3.6198 7.5558 1.7410 C 0 0 0 0 0 0 -2.4428 8.1511 2.2330 C 0 0 0 0 0 0 -1.2080 7.4817 2.1141 C 0 0 0 0 0 0 -5.1284 8.3784 1.8871 Cl 0 0 0 0 0 0 6.7641 2.7490 -0.6837 C 0 0 0 0 0 0 6.0296 1.5781 -0.9957 C 0 0 0 0 0 0 6.6896 0.3514 -1.2044 C 0 0 0 0 0 0 8.0919 0.2791 -1.1140 C 0 0 0 0 0 0 8.8345 1.4372 -0.8185 C 0 0 0 0 0 0 8.1747 2.6640 -0.6094 C 0 0 0 0 0 0 6.5309 8.1020 0.1528 H 0 0 0 0 0 0 7.3178 7.5817 -1.3299 H 0 0 0 0 0 0 5.6379 8.0886 -1.3772 H 0 0 0 0 0 0 2.6506 8.2650 1.0249 H 0 0 0 0 0 0 4.3769 8.3062 0.9433 H 0 0 0 0 0 0 3.4286 8.2342 -0.5504 H 0 0 0 0 0 0 2.5139 4.6361 1.0208 H 0 0 0 0 0 0 1.1971 7.2341 1.0815 H 0 0 0 0 0 0 -2.2947 4.6370 0.5579 H 0 0 0 0 0 0 -4.4684 5.8260 0.7660 H 0 0 0 0 0 0 -2.4923 9.1199 2.7084 H 0 0 0 0 0 0 -0.3204 7.9466 2.5180 H 0 0 0 0 0 0 4.9532 1.6051 -1.0836 H 0 0 0 0 0 0 6.1160 -0.5344 -1.4360 H 0 0 0 0 0 0 8.5969 -0.6629 -1.2740 H 0 0 0 0 0 0 9.9115 1.3858 -0.7521 H 0 0 0 0 0 0 8.7617 3.5421 -0.3835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04610757 > 41.6514 > 9.86131e-05 > 1 > ZINC04610757-2699 $$$$ ZINC04621470 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.0209 5.4372 -1.8753 C 0 0 0 0 0 0 -2.6248 4.2329 -1.1778 C 0 0 0 0 0 0 -3.1673 3.2144 -1.8779 C 0 0 0 0 0 0 -3.7438 1.9747 -1.4420 C 0 0 0 0 0 0 -4.6209 1.1804 -2.1270 C 0 0 0 0 0 0 -4.9406 0.1166 -1.2216 C 0 0 0 0 0 0 -4.2992 0.2720 -0.0624 N 0 0 0 0 0 0 -2.9644 1.7572 0.5227 H 0 0 0 0 0 0 -3.5780 1.4037 -0.2048 N 0 0 0 0 0 0 -5.8227 -1.0475 -1.3987 C 0 0 0 0 0 0 -6.5499 -1.5631 -0.3013 C 0 0 0 0 0 0 -7.4045 -2.6720 -0.4625 C 0 0 0 0 0 0 -7.5398 -3.2782 -1.7245 C 0 0 0 0 0 0 -6.8182 -2.7772 -2.8232 C 0 0 0 0 0 0 -5.9629 -1.6690 -2.6605 C 0 0 0 0 0 0 -8.3614 -4.3420 -1.8815 F 0 0 0 0 0 0 -5.1543 1.3904 -3.4855 C 0 0 0 0 0 0 -6.5368 1.5265 -3.7161 C 0 0 0 0 0 0 -7.0013 1.7209 -5.0282 C 0 0 0 0 0 0 -6.1823 1.7863 -6.0939 N 0 0 0 0 0 0 -4.8605 1.6556 -5.8821 C 0 0 0 0 0 0 -4.3032 1.4593 -4.6065 C 0 0 0 0 0 0 -2.5752 4.2933 0.3440 C 0 0 0 0 0 0 -1.5498 3.3887 1.0135 C 0 0 0 0 0 0 -0.4413 2.8564 0.3212 C 0 0 0 0 0 0 0.4514 2.0257 1.0162 C 0 0 0 0 0 0 0.2157 1.7701 2.3771 C 0 0 0 0 0 0 -0.8280 2.2904 3.0488 N 0 0 0 0 0 0 -1.6799 3.0900 2.3848 C 0 0 0 0 0 0 -0.9794 5.5629 -1.5778 H 0 0 0 0 0 0 -2.0511 5.3379 -2.9609 H 0 0 0 0 0 0 -2.5643 6.3436 -1.6062 H 0 0 0 0 0 0 -3.1520 3.3241 -2.9520 H 0 0 0 0 0 0 -6.4494 -1.1038 0.6719 H 0 0 0 0 0 0 -7.9564 -3.0603 0.3804 H 0 0 0 0 0 0 -6.9215 -3.2475 -3.7898 H 0 0 0 0 0 0 -5.4093 -1.3041 -3.5127 H 0 0 0 0 0 0 -7.2412 1.4788 -2.8983 H 0 0 0 0 0 0 -8.0578 1.8261 -5.2259 H 0 0 0 0 0 0 -4.2267 1.7072 -6.7550 H 0 0 0 0 0 0 -3.2341 1.3505 -4.4993 H 0 0 0 0 0 0 -3.5666 4.0473 0.7285 H 0 0 0 0 0 0 -2.3886 5.3199 0.6633 H 0 0 0 0 0 0 -0.2721 3.0669 -0.7246 H 0 0 0 0 0 0 1.3066 1.5914 0.5199 H 0 0 0 0 0 0 0.8831 1.1348 2.9405 H 0 0 0 0 0 0 -2.5034 3.4881 2.9594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 17 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 M END > ZINC04621470 > -35.1065 > 0.000132227 > 1 > ZINC04621470-2700 $$$$ ZINC04622925 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.6880 4.2036 -0.0013 C 0 0 0 0 0 0 2.2358 3.8786 0.0454 C 0 0 0 0 0 0 1.5230 2.7463 -0.2276 C 0 0 0 0 0 0 0.1803 3.1417 0.0274 C 0 0 0 0 0 0 0.0861 4.3974 0.4188 N 0 0 0 0 0 0 1.4003 4.8787 0.4335 O 0 0 0 0 0 0 -0.9731 2.3422 -0.1004 N 0 0 0 0 0 0 -1.0854 1.0586 -0.4756 C 0 0 0 0 0 0 -0.1383 0.3386 -0.7861 O 0 0 0 0 0 0 -2.4979 0.4757 -0.5117 C 0 0 0 0 0 0 -3.8174 1.6339 -0.0087 S 0 0 0 0 0 0 -5.2206 0.5752 -0.1971 C 0 0 0 0 0 0 -5.1262 -0.6923 -0.6031 N 0 0 0 0 0 0 -6.4448 -1.1146 -0.6133 C 0 0 0 0 0 0 -7.0002 -2.3655 -0.9565 C 0 0 0 0 0 0 -8.3959 -2.5704 -0.8928 C 0 0 0 0 0 0 -9.2547 -1.5271 -0.4849 C 0 0 0 0 0 0 -8.7224 -0.2692 -0.1372 C 0 0 0 0 0 0 -7.3304 -0.0770 -0.2046 C 0 0 0 0 0 0 -6.4859 0.9879 0.0546 N 0 0 0 0 0 0 -6.7727 2.2965 0.4894 C 0 0 0 0 0 0 -6.6351 2.6370 1.8515 C 0 0 0 0 0 0 -6.9346 3.9442 2.2821 C 0 0 0 0 0 0 -7.3772 4.9082 1.3549 C 0 0 0 0 0 0 -7.5234 4.5650 -0.0037 C 0 0 0 0 0 0 -7.2243 3.2587 -0.4373 C 0 0 0 0 0 0 4.0449 4.5089 0.9821 H 0 0 0 0 0 0 4.2712 3.3407 -0.3221 H 0 0 0 0 0 0 3.8764 5.0198 -0.6985 H 0 0 0 0 0 0 1.8994 1.7892 -0.5566 H 0 0 0 0 0 0 -1.8425 2.8026 0.1250 H 0 0 0 0 0 0 -2.6962 0.1253 -1.5252 H 0 0 0 0 0 0 -2.5224 -0.3992 0.1389 H 0 0 0 0 0 0 -6.3430 -3.1627 -1.2685 H 0 0 0 0 0 0 -8.8100 -3.5338 -1.1583 H 0 0 0 0 0 0 -10.3230 -1.6949 -0.4391 H 0 0 0 0 0 0 -9.3665 0.5382 0.1781 H 0 0 0 0 0 0 -6.2972 1.9008 2.5666 H 0 0 0 0 0 0 -6.8241 4.2075 3.3241 H 0 0 0 0 0 0 -7.6054 5.9114 1.6863 H 0 0 0 0 0 0 -7.8645 5.3043 -0.7139 H 0 0 0 0 0 0 -7.3391 2.9996 -1.4800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04622925 > -24.7413 > 5.08804e-05 > 1 > ZINC04622925-2701 $$$$ ZINC04628264 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.7683 5.8438 -0.0723 C 0 0 0 0 0 0 -0.3223 4.9059 0.4441 C 0 0 0 0 0 0 0.2055 3.5932 0.4743 O 0 0 0 0 0 0 -0.7778 2.6676 0.9391 N 0 0 0 0 0 0 -0.9354 1.6641 -0.0052 C 0 0 0 0 0 0 0.0340 1.2557 -0.8445 C 0 0 0 0 0 0 -2.2569 1.0201 0.0063 C 0 0 0 0 0 0 -3.4379 1.8001 -0.0164 C 0 0 0 0 0 0 -4.7053 1.1831 -0.0119 C 0 0 0 0 0 0 -4.7772 -0.2214 0.0101 C 0 0 0 0 0 0 -3.6032 -1.0348 0.0224 C 0 0 0 0 0 0 -2.3507 -0.3898 0.0190 C 0 0 0 0 0 0 -3.9167 -2.3861 0.0392 N 0 0 0 0 0 0 -5.2462 -2.3624 0.0358 C 0 0 0 0 0 0 -5.8168 -1.1406 0.0170 N 0 0 0 0 0 0 -7.2214 -0.9876 0.0285 C 0 0 0 0 0 0 -7.8108 -0.0961 0.9505 C 0 0 0 0 0 0 -9.2078 0.0847 0.9661 C 0 0 0 0 0 0 -10.0192 -0.6255 0.0592 C 0 0 0 0 0 0 -9.4405 -1.5213 -0.8610 C 0 0 0 0 0 0 -8.0392 -1.6969 -0.8804 C 0 0 0 0 0 0 -10.2762 -2.2112 -1.7623 N 0 0 0 0 0 0 -11.3770 -1.8076 -2.5098 C 0 0 0 0 0 0 -11.7893 -2.9314 -3.1914 C 0 0 0 0 0 0 -10.9662 -4.0082 -2.8586 N 0 0 0 0 0 0 -10.0878 -3.5155 -2.0002 C 0 0 0 0 0 0 1.0877 5.5537 -1.0735 H 0 0 0 0 0 0 0.4132 6.8733 -0.1172 H 0 0 0 0 0 0 1.6435 5.8173 0.5772 H 0 0 0 0 0 0 -1.1918 4.9501 -0.2142 H 0 0 0 0 0 0 -0.6362 5.2140 1.4429 H 0 0 0 0 0 0 -1.6056 3.1578 1.2425 H 0 0 0 0 0 0 -0.1374 0.4601 -1.5540 H 0 0 0 0 0 0 1.0145 1.7091 -0.8380 H 0 0 0 0 0 0 -3.3722 2.8780 -0.0642 H 0 0 0 0 0 0 -5.6052 1.7770 -0.0424 H 0 0 0 0 0 0 -1.4564 -0.9931 0.0365 H 0 0 0 0 0 0 -5.8209 -3.2785 0.0572 H 0 0 0 0 0 0 -7.1931 0.4500 1.6514 H 0 0 0 0 0 0 -9.6589 0.7661 1.6729 H 0 0 0 0 0 0 -11.0911 -0.4953 0.0661 H 0 0 0 0 0 0 -7.6013 -2.3604 -1.6107 H 0 0 0 0 0 0 -11.7705 -0.8002 -2.5149 H 0 0 0 0 0 0 -12.6090 -3.0504 -3.8858 H 0 0 0 0 0 0 -9.3160 -4.1228 -1.5468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 26 45 1 0 0 0 M END > ZINC04628264 > 10.3829 > 0.000101275 > 1 > ZINC04628264-2702 $$$$ ZINC04628595 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.5150 5.5546 3.9093 C 0 0 0 0 0 0 -4.1038 5.6011 2.5604 C 0 0 0 0 0 0 -3.5469 4.4579 1.9522 C 0 0 0 0 0 0 -3.4069 3.2778 2.7080 C 0 0 0 0 0 0 -3.8196 3.2111 4.0666 C 0 0 0 0 0 0 -4.3743 4.3658 4.6572 C 0 0 0 0 0 0 -3.5956 1.9584 4.5933 N 0 0 0 0 0 0 -3.0501 1.2899 3.5742 C 0 0 0 0 0 0 -2.9113 2.0101 2.4262 N 0 0 0 0 0 0 -2.3861 1.5704 1.1413 C 0 0 0 0 0 0 -0.9733 2.1261 0.8800 C 0 0 0 0 0 0 -0.2401 1.3829 -0.2487 C 0 0 1 0 0 0 -0.9013 1.3172 -1.1140 H 0 0 0 0 0 0 1.0513 2.0979 -0.6668 C 0 0 0 0 0 0 1.7461 1.2802 -1.7546 C 0 0 1 0 0 0 2.7096 1.7404 -1.9785 H 0 0 0 0 0 0 1.9821 -0.1655 -1.2827 C 0 0 0 0 0 0 0.8868 -0.7890 -0.3975 C 0 0 0 0 0 0 0.8925 -1.9972 -0.1786 O 0 0 0 0 0 0 0.0191 0.0585 0.2115 O 0 0 0 0 0 0 0.9745 1.3235 -2.9428 O 0 0 0 0 0 0 -2.6735 -0.1158 3.7379 C 0 0 0 0 0 0 -1.3999 -0.5875 3.3477 C 0 0 0 0 0 0 -1.0665 -1.9487 3.4966 C 0 0 0 0 0 0 -1.9977 -2.8448 4.0539 C 0 0 0 0 0 0 -3.2624 -2.3802 4.4607 C 0 0 0 0 0 0 -3.5985 -1.0205 4.3032 C 0 0 0 0 0 0 -1.6770 -4.1510 4.2024 F 0 0 0 0 0 0 -4.9429 6.4335 4.3726 H 0 0 0 0 0 0 -4.2190 6.5159 1.9939 H 0 0 0 0 0 0 -3.2338 4.4844 0.9202 H 0 0 0 0 0 0 -4.6899 4.3232 5.6882 H 0 0 0 0 0 0 -3.0684 1.8976 0.3559 H 0 0 0 0 0 0 -2.3979 0.4814 1.1014 H 0 0 0 0 0 0 -0.3714 2.0777 1.7880 H 0 0 0 0 0 0 -1.0530 3.1849 0.6316 H 0 0 0 0 0 0 0.8339 3.1037 -1.0291 H 0 0 0 0 0 0 1.7113 2.2107 0.1946 H 0 0 0 0 0 0 2.8913 -0.1886 -0.6819 H 0 0 0 0 0 0 2.1685 -0.8236 -2.1311 H 0 0 0 0 0 0 1.4618 0.9281 -3.6526 H 0 0 0 0 0 0 -0.6740 0.0905 2.9272 H 0 0 0 0 0 0 -0.0975 -2.3086 3.1825 H 0 0 0 0 0 0 -3.9721 -3.0698 4.8928 H 0 0 0 0 0 0 -4.5689 -0.6638 4.6178 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04628595 > 12_S_20_14_11_13 > 15_S_21_17_14_16 > 30.544 > 9.55018e-05 > 1 > 12_S_20_14_11_13 > 15_S_21_17_14_16 > 12_S_20_14_11_13 > 15_S_21_17_14_16 > ZINC04628595-2703 $$$$ ZINC04633453 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.4282 2.1901 2.2239 C 0 0 0 0 0 0 1.4200 3.1533 1.0546 C 0 0 0 0 0 0 2.4801 3.1495 0.1274 C 0 0 0 0 0 0 2.4688 4.0491 -0.9542 C 0 0 0 0 0 0 1.4014 4.9535 -1.1140 C 0 0 0 0 0 0 0.3283 4.9665 -0.1874 C 0 0 0 0 0 0 0.3544 4.0622 0.8932 C 0 0 0 0 0 0 -0.7521 5.8251 -0.2449 O 0 0 0 0 0 0 -0.9263 6.6853 -1.3765 C 0 0 1 0 0 0 -0.6336 6.1889 -2.3021 H 0 0 0 0 0 0 -2.4247 6.9979 -1.4824 C 0 0 0 0 0 0 -0.1143 7.9832 -1.2109 C 0 0 0 0 0 0 -0.1110 8.8140 -2.1171 O 0 0 0 0 0 0 0.5509 8.1173 -0.0558 N 0 0 0 0 0 0 1.3754 9.1768 0.3663 C 0 0 0 0 0 0 1.9627 9.0849 1.5584 N 0 0 0 0 0 0 2.7588 10.2021 1.8593 C 0 0 0 0 0 0 2.7425 11.1339 0.8480 C 0 0 0 0 0 0 1.7491 10.6612 -0.5022 S 0 0 0 0 0 0 3.4926 10.2860 3.1312 C 0 0 0 0 0 0 3.4299 9.2526 4.0880 C 0 0 0 0 0 0 4.1523 9.3883 5.2837 C 0 0 0 0 0 0 4.9123 10.5523 5.4812 C 0 0 0 0 0 0 4.9157 11.5294 4.4724 C 0 0 0 0 0 0 4.2253 11.4048 3.3241 N 0 0 0 0 0 0 1.9228 2.6449 3.0824 H 0 0 0 0 0 0 0.4121 1.9216 2.5146 H 0 0 0 0 0 0 1.9575 1.2716 1.9689 H 0 0 0 0 0 0 3.3050 2.4605 0.2419 H 0 0 0 0 0 0 3.2839 4.0479 -1.6633 H 0 0 0 0 0 0 1.4421 5.6313 -1.9527 H 0 0 0 0 0 0 -0.4585 4.0698 1.6050 H 0 0 0 0 0 0 -3.0030 6.0829 -1.6077 H 0 0 0 0 0 0 -2.7884 7.5032 -0.5872 H 0 0 0 0 0 0 -2.6334 7.6418 -2.3378 H 0 0 0 0 0 0 0.4540 7.3423 0.5831 H 0 0 0 0 0 0 3.2723 12.0739 0.8426 H 0 0 0 0 0 0 2.8354 8.3699 3.9032 H 0 0 0 0 0 0 4.1239 8.6132 6.0356 H 0 0 0 0 0 0 5.4827 10.6966 6.3866 H 0 0 0 0 0 0 5.4893 12.4368 4.5911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 M END > ZINC04633453 > 9_S_8_12_11_10 > -52.5453 > 9.76112e-05 > 1 > 9_S_8_12_11_10 > 9_S_8_12_11_10 > ZINC04633453-2704 $$$$ ZINC04633485 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.7971 9.0135 1.1137 C 0 0 0 0 0 0 0.0219 7.8762 0.5222 C 0 0 0 0 0 0 -1.1712 7.9201 -0.2444 C 0 0 0 0 0 0 -1.4436 6.6094 -0.5257 C 0 0 0 0 0 0 -0.4408 5.8399 0.0628 N 0 0 0 0 0 0 0.4511 6.6425 0.6984 N 0 0 0 0 0 0 -0.2582 4.4225 0.0765 C 0 0 0 0 0 0 1.0134 3.8927 0.3744 C 0 0 0 0 0 0 1.1893 2.5023 0.4131 C 0 0 0 0 0 0 0.0983 1.6594 0.1487 C 0 0 0 0 0 0 -1.1500 2.2625 -0.1564 C 0 0 0 0 0 0 -1.3043 3.6105 -0.1779 N 0 0 0 0 0 0 -2.3923 1.4657 -0.4853 C 0 0 0 0 0 0 -2.3743 0.3289 -0.9549 O 0 0 0 0 0 0 -3.5328 2.1046 -0.2267 N 0 0 0 0 0 0 -4.8699 1.6108 -0.4849 C 0 0 0 0 0 0 -5.9135 2.6938 -0.2622 C 0 0 0 0 0 0 -7.2777 2.4157 -0.4572 C 0 0 0 0 0 0 -8.2138 3.4408 -0.2392 C 0 0 0 0 0 0 -7.7483 4.7029 0.1653 C 0 0 0 0 0 0 -6.3663 4.8879 0.3354 C 0 0 0 0 0 0 -5.4631 3.9102 0.1258 N 0 0 0 0 0 0 0.3513 -0.0502 0.2428 Cl 0 0 0 0 0 0 -2.5847 6.0545 -1.3175 C 0 0 0 0 0 0 1.8107 9.0439 0.7143 H 0 0 0 0 0 0 0.3236 9.9705 0.8960 H 0 0 0 0 0 0 0.8681 8.9151 2.1969 H 0 0 0 0 0 0 -1.7421 8.7858 -0.5447 H 0 0 0 0 0 0 1.8455 4.5495 0.5808 H 0 0 0 0 0 0 2.1560 2.0836 0.6509 H 0 0 0 0 0 0 -3.4698 3.0627 0.0993 H 0 0 0 0 0 0 -4.9400 1.2527 -1.5132 H 0 0 0 0 0 0 -5.0780 0.7652 0.1719 H 0 0 0 0 0 0 -7.6036 1.4334 -0.7677 H 0 0 0 0 0 0 -9.2700 3.2621 -0.3791 H 0 0 0 0 0 0 -8.4356 5.5164 0.3441 H 0 0 0 0 0 0 -5.9744 5.8455 0.6450 H 0 0 0 0 0 0 -3.2656 5.4962 -0.6755 H 0 0 0 0 0 0 -3.1553 6.8515 -1.7932 H 0 0 0 0 0 0 -2.2297 5.3859 -2.1018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC04633485 > -76.935 > 7.66154e-05 > 1 > ZINC04633485-2705 $$$$ ZINC04633710 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.9969 3.9990 2.0075 C 0 0 0 0 0 0 2.5533 4.3071 0.5698 C 0 0 0 0 0 0 1.3348 3.4911 0.1447 C 0 0 0 0 0 0 0.0769 3.9269 0.3110 C 0 0 0 0 0 0 -1.0399 3.1822 -0.1062 N 0 0 0 0 0 0 -0.8827 2.0373 -0.8645 C 0 0 0 0 0 0 -2.1658 1.3518 -1.7309 S 0 0 0 0 0 0 0.4020 1.5122 -0.8689 N 0 0 0 0 0 0 1.5295 2.1745 -0.4613 C 0 0 0 0 0 0 2.6602 1.6980 -0.6012 O 0 0 0 0 0 0 0.5830 0.0542 -1.1236 C 0 0 0 0 0 0 -0.0106 -0.7020 0.0302 C 0 0 0 0 0 0 -0.7490 -1.8072 -0.1631 N 0 0 0 0 0 0 -0.9689 -2.2038 -1.0623 H 0 0 0 0 0 0 -1.1756 -2.2335 1.0820 C 0 0 0 0 0 0 -1.9648 -3.3052 1.5342 C 0 0 0 0 0 0 -2.2065 -3.4369 2.9168 C 0 0 0 0 0 0 -1.6617 -2.5032 3.8247 C 0 0 0 0 0 0 -0.8724 -1.4294 3.3582 C 0 0 0 0 0 0 -0.6171 -1.2778 1.9803 C 0 0 0 0 0 0 0.1083 -0.3139 1.3008 N 0 0 0 0 0 0 -2.3334 3.6702 0.2656 C 0 0 0 0 0 0 -2.9848 3.1294 1.3956 C 0 0 0 0 0 0 -4.2385 3.6321 1.7928 C 0 0 0 0 0 0 -4.8409 4.6792 1.0684 C 0 0 0 0 0 0 -4.1899 5.2255 -0.0550 C 0 0 0 0 0 0 -2.9362 4.7254 -0.4560 C 0 0 0 0 0 0 -0.2212 5.1050 0.8921 O 0 0 0 0 0 0 3.8612 4.6025 2.2859 H 0 0 0 0 0 0 2.1997 4.2116 2.7207 H 0 0 0 0 0 0 3.2761 2.9504 2.1187 H 0 0 0 0 0 0 3.3782 4.1286 -0.1217 H 0 0 0 0 0 0 2.3246 5.3696 0.4831 H 0 0 0 0 0 0 0.1250 -0.2553 -2.0630 H 0 0 0 0 0 0 1.6165 -0.2781 -1.2272 H 0 0 0 0 0 0 -2.3809 -4.0165 0.8375 H 0 0 0 0 0 0 -2.8107 -4.2555 3.2849 H 0 0 0 0 0 0 -1.8498 -2.6109 4.8842 H 0 0 0 0 0 0 -0.4527 -0.7138 4.0471 H 0 0 0 0 0 0 -2.5275 2.3258 1.9569 H 0 0 0 0 0 0 -4.7393 3.2114 2.6530 H 0 0 0 0 0 0 -5.8052 5.0608 1.3727 H 0 0 0 0 0 0 -4.6553 6.0258 -0.6121 H 0 0 0 0 0 0 -2.4441 5.1469 -1.3213 H 0 0 0 0 0 0 -1.1640 5.1583 0.9671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC04633710 > 4.05305 > 0.000113288 > 1 > ZINC04633710-2706 $$$$